Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/272916/Gau-302014.inp" -scrdir="/scratch/webmo-1704971/272916/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 302016. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 10-Aug-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB --------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY --------------------------------------------------- 1/18=120,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=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; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 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; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------- C9H11Br 1-bromo-1-phenylpropane ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 C 1 B7 2 A6 3 D5 0 C 8 B8 1 A7 2 D6 0 C 9 B9 8 A8 1 D7 0 C 10 B10 9 A9 8 D8 0 C 1 B11 8 A10 9 D9 0 H 12 B12 1 A11 8 D10 0 H 11 B13 12 A12 1 D11 0 H 10 B14 9 A13 8 D12 0 H 9 B15 10 A14 11 D13 0 H 8 B16 9 A15 10 D14 0 H 3 B17 4 A16 5 D15 0 H 3 B18 4 A17 5 D16 0 Br 2 B19 1 A18 8 D17 0 H 2 B20 1 A19 8 D18 0 Variables: B1 1.49935 B2 1.52426 B3 1.52726 B4 1.09191 B5 1.09051 B6 1.09344 B7 1.39577 B8 1.39128 B9 1.38948 B10 1.39303 B11 1.39819 B12 1.08314 B13 1.08357 B14 1.08343 B15 1.08351 B16 1.08455 B17 1.09691 B18 1.09236 B19 2.03621 B20 1.08767 A1 115.56186 A2 114.78397 A3 110.37056 A4 111.40769 A5 111.17324 A6 119.40322 A7 120.8636 A8 120.00162 A9 119.6217 A10 118.63298 A11 119.86746 A12 119.72664 A13 120.23291 A14 120.20818 A15 119.66621 A16 109.41912 A17 110.24029 A18 109.06334 A19 109.84969 D1 0. D2 176.20702 D3 -63.69787 D4 56.76319 D5 128.69839 D6 -178.06576 D7 -0.25081 D8 -0.06423 D9 0.44569 D10 178.55015 D11 179.7827 D12 -179.82368 D13 179.77306 D14 179.67052 D15 57.34438 D16 -59.18658 D17 -107.15228 D18 3.13934 The following ModRedundant input section has been read: D 1 2 3 4 S 60 6.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4994 estimate D2E/DX2 ! ! R2 R(1,8) 1.3958 estimate D2E/DX2 ! ! R3 R(1,12) 1.3982 estimate D2E/DX2 ! ! R4 R(2,3) 1.5243 estimate D2E/DX2 ! ! R5 R(2,20) 2.0362 estimate D2E/DX2 ! ! R6 R(2,21) 1.0877 estimate D2E/DX2 ! ! R7 R(3,4) 1.5273 estimate D2E/DX2 ! ! R8 R(3,18) 1.0969 estimate D2E/DX2 ! ! R9 R(3,19) 1.0924 estimate D2E/DX2 ! ! R10 R(4,5) 1.0919 estimate D2E/DX2 ! ! R11 R(4,6) 1.0905 estimate D2E/DX2 ! ! R12 R(4,7) 1.0934 estimate D2E/DX2 ! ! R13 R(8,9) 1.3913 estimate D2E/DX2 ! ! R14 R(8,17) 1.0846 estimate D2E/DX2 ! ! R15 R(9,10) 1.3895 estimate D2E/DX2 ! ! R16 R(9,16) 1.0835 estimate D2E/DX2 ! ! R17 R(10,11) 1.393 estimate D2E/DX2 ! ! R18 R(10,15) 1.0834 estimate D2E/DX2 ! ! R19 R(11,12) 1.388 estimate D2E/DX2 ! ! R20 R(11,14) 1.0836 estimate D2E/DX2 ! ! R21 R(12,13) 1.0831 estimate D2E/DX2 ! ! A1 A(2,1,8) 119.4032 estimate D2E/DX2 ! ! A2 A(2,1,12) 121.9464 estimate D2E/DX2 ! ! A3 A(8,1,12) 118.633 estimate D2E/DX2 ! ! A4 A(1,2,3) 115.5619 estimate D2E/DX2 ! ! A5 A(1,2,20) 109.0633 estimate D2E/DX2 ! ! A6 A(1,2,21) 109.8497 estimate D2E/DX2 ! ! A7 A(3,2,20) 109.7371 estimate D2E/DX2 ! ! A8 A(3,2,21) 110.3002 estimate D2E/DX2 ! ! A9 A(20,2,21) 101.3851 estimate D2E/DX2 ! ! A10 A(2,3,4) 114.784 estimate D2E/DX2 ! ! A11 A(2,3,18) 105.8992 estimate D2E/DX2 ! ! A12 A(2,3,19) 109.8014 estimate D2E/DX2 ! ! A13 A(4,3,18) 109.4191 estimate D2E/DX2 ! ! A14 A(4,3,19) 110.2403 estimate D2E/DX2 ! ! A15 A(18,3,19) 106.2742 estimate D2E/DX2 ! ! A16 A(3,4,5) 110.3706 estimate D2E/DX2 ! ! A17 A(3,4,6) 111.4077 estimate D2E/DX2 ! ! A18 A(3,4,7) 111.1732 estimate D2E/DX2 ! ! A19 A(5,4,6) 108.0949 estimate D2E/DX2 ! ! A20 A(5,4,7) 107.6975 estimate D2E/DX2 ! ! A21 A(6,4,7) 107.9556 estimate D2E/DX2 ! ! A22 A(1,8,9) 120.8636 estimate D2E/DX2 ! ! A23 A(1,8,17) 119.4701 estimate D2E/DX2 ! ! A24 A(9,8,17) 119.6662 estimate D2E/DX2 ! ! A25 A(8,9,10) 120.0016 estimate D2E/DX2 ! ! A26 A(8,9,16) 119.79 estimate D2E/DX2 ! ! A27 A(10,9,16) 120.2082 estimate D2E/DX2 ! ! A28 A(9,10,11) 119.6217 estimate D2E/DX2 ! ! A29 A(9,10,15) 120.2329 estimate D2E/DX2 ! ! A30 A(11,10,15) 120.1449 estimate D2E/DX2 ! ! A31 A(10,11,12) 120.2815 estimate D2E/DX2 ! ! A32 A(10,11,14) 119.9914 estimate D2E/DX2 ! ! A33 A(12,11,14) 119.7266 estimate D2E/DX2 ! ! A34 A(1,12,11) 120.5971 estimate D2E/DX2 ! ! A35 A(1,12,13) 119.8675 estimate D2E/DX2 ! ! A36 A(11,12,13) 119.5261 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 128.6984 estimate D2E/DX2 ! ! D2 D(8,1,2,20) -107.1523 estimate D2E/DX2 ! ! D3 D(8,1,2,21) 3.1393 estimate D2E/DX2 ! ! D4 D(12,1,2,3) -49.7619 estimate D2E/DX2 ! ! D5 D(12,1,2,20) 74.3874 estimate D2E/DX2 ! ! D6 D(12,1,2,21) -175.3209 estimate D2E/DX2 ! ! D7 D(2,1,8,9) -178.0658 estimate D2E/DX2 ! ! D8 D(2,1,8,17) 2.0128 estimate D2E/DX2 ! ! D9 D(12,1,8,9) 0.4457 estimate D2E/DX2 ! ! D10 D(12,1,8,17) -179.4758 estimate D2E/DX2 ! ! D11 D(2,1,12,11) 178.139 estimate D2E/DX2 ! ! D12 D(2,1,12,13) -2.9781 estimate D2E/DX2 ! ! D13 D(8,1,12,11) -0.3327 estimate D2E/DX2 ! ! D14 D(8,1,12,13) 178.5501 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.0 Scan ! ! D16 D(1,2,3,18) 120.8166 estimate D2E/DX2 ! ! D17 D(1,2,3,19) -124.8372 estimate D2E/DX2 ! ! D18 D(20,2,3,4) -123.7972 estimate D2E/DX2 ! ! D19 D(20,2,3,18) -2.9806 estimate D2E/DX2 ! ! D20 D(20,2,3,19) 111.3657 estimate D2E/DX2 ! ! D21 D(21,2,3,4) 125.3278 estimate D2E/DX2 ! ! D22 D(21,2,3,18) -113.8557 estimate D2E/DX2 ! ! D23 D(21,2,3,19) 0.4906 estimate D2E/DX2 ! ! D24 D(2,3,4,5) 176.207 estimate D2E/DX2 ! ! D25 D(2,3,4,6) -63.6979 estimate D2E/DX2 ! ! D26 D(2,3,4,7) 56.7632 estimate D2E/DX2 ! ! D27 D(18,3,4,5) 57.3444 estimate D2E/DX2 ! ! D28 D(18,3,4,6) 177.4395 estimate D2E/DX2 ! ! D29 D(18,3,4,7) -62.0994 estimate D2E/DX2 ! ! D30 D(19,3,4,5) -59.1866 estimate D2E/DX2 ! ! D31 D(19,3,4,6) 60.9085 estimate D2E/DX2 ! ! D32 D(19,3,4,7) -178.6304 estimate D2E/DX2 ! ! D33 D(1,8,9,10) -0.2508 estimate D2E/DX2 ! ! D34 D(1,8,9,16) 179.9112 estimate D2E/DX2 ! ! D35 D(17,8,9,10) 179.6705 estimate D2E/DX2 ! ! D36 D(17,8,9,16) -0.1674 estimate D2E/DX2 ! ! D37 D(8,9,10,11) -0.0642 estimate D2E/DX2 ! ! D38 D(8,9,10,15) -179.8237 estimate D2E/DX2 ! ! D39 D(16,9,10,11) 179.7731 estimate D2E/DX2 ! ! D40 D(16,9,10,15) 0.0136 estimate D2E/DX2 ! ! D41 D(9,10,11,12) 0.1757 estimate D2E/DX2 ! ! D42 D(9,10,11,14) -179.5806 estimate D2E/DX2 ! ! D43 D(15,10,11,12) 179.9354 estimate D2E/DX2 ! ! D44 D(15,10,11,14) 0.179 estimate D2E/DX2 ! ! D45 D(10,11,12,1) 0.0257 estimate D2E/DX2 ! ! D46 D(10,11,12,13) -178.8609 estimate D2E/DX2 ! ! D47 D(14,11,12,1) 179.7827 estimate D2E/DX2 ! ! D48 D(14,11,12,13) 0.8961 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 optimizations in scan= 61 Number of steps in this run= 115 maximum allowed number of steps= 126. 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 1.499354 3 6 0 1.375067 0.000000 2.157050 4 6 0 2.550924 0.000000 1.182423 5 1 0 3.495351 0.067714 1.726244 6 1 0 2.570291 -0.910162 0.582053 7 1 0 2.498355 0.852827 0.500123 8 6 0 -0.760253 -0.949006 -0.685257 9 6 0 -0.751172 -1.002142 -2.075494 10 6 0 0.017544 -0.099672 -2.800264 11 6 0 0.775113 0.855924 -2.126881 12 6 0 0.766392 0.905680 -0.739820 13 1 0 1.345409 1.665476 -0.229288 14 1 0 1.371432 1.566970 -2.686297 15 1 0 0.025170 -0.135844 -3.883058 16 1 0 -1.346881 -1.746985 -2.589636 17 1 0 -1.366417 -1.652622 -0.125124 18 1 0 1.412957 0.905999 2.774250 19 1 0 1.455566 -0.843574 2.846366 20 35 0 -1.080346 1.592709 2.164408 21 1 0 -0.594944 -0.832265 1.868676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499354 0.000000 3 C 2.558061 1.524262 0.000000 4 C 2.811643 2.570536 1.527265 0.000000 5 H 3.898972 3.503362 2.164667 1.091911 0.000000 6 H 2.788113 2.876844 2.176596 1.090511 1.766678 7 H 2.686860 2.822686 2.175891 1.093440 1.764590 8 C 1.395770 2.500224 3.679527 3.918257 4.995921 9 C 2.424092 3.787887 4.841447 4.745751 5.799204 10 C 2.802092 4.300809 5.140795 4.721202 5.710730 11 C 2.420130 3.805652 4.409606 3.851961 4.782002 12 C 1.398194 2.534070 3.095577 2.774856 3.772383 13 H 2.153255 2.751752 2.910206 2.493994 3.316504 14 H 3.398885 4.675029 5.090523 4.337464 5.121457 15 H 3.885515 5.384185 6.190605 5.661889 6.599081 16 H 3.401802 4.646061 5.743865 5.698532 6.735515 17 H 2.148002 2.690202 3.931312 4.448190 5.479408 18 H 3.242490 2.107758 1.096907 2.156320 2.477378 19 H 3.306372 2.155164 1.092362 2.163362 2.499169 20 Br 2.896297 2.036214 2.926744 4.084990 4.842995 21 H 2.130393 1.087669 2.157955 3.325672 4.190557 6 7 8 9 10 6 H 0.000000 7 H 1.766357 0.000000 8 C 3.563721 3.907717 0.000000 9 C 4.254777 4.542481 1.391282 0.000000 10 C 4.314334 4.237243 2.408234 1.389484 0.000000 11 C 3.698655 3.141771 2.773698 2.405118 1.393025 12 C 2.880743 2.130715 2.402807 2.779714 2.411833 13 H 2.965218 1.587993 3.387807 3.862682 3.389527 14 H 4.272653 3.454451 3.857250 3.388047 2.150279 15 H 5.197541 5.128976 3.391763 2.149527 1.083425 16 H 5.109219 5.575972 2.146523 1.083514 2.149339 17 H 4.068048 4.648083 1.084555 2.146065 3.388713 18 H 3.073042 2.520431 4.486878 5.643090 5.833846 19 H 2.524710 3.077344 4.170532 5.396253 5.874158 20 Br 4.700570 4.015517 3.831888 4.981805 5.358870 21 H 3.417628 3.779018 2.561938 3.950916 4.765588 11 12 13 14 15 11 C 0.000000 12 C 1.387981 0.000000 13 H 2.140438 1.083141 0.000000 14 H 1.083573 2.142931 2.459121 0.000000 15 H 2.151784 3.393248 4.282269 2.478757 0.000000 16 H 3.390005 3.863207 4.946166 4.287292 2.480169 17 H 3.858236 3.386980 4.286563 4.941781 4.284764 18 H 4.942716 3.573056 3.098807 5.500562 6.879763 19 H 5.299482 4.049146 3.970783 6.035576 6.916074 20 Br 4.732943 3.509557 3.408719 5.435184 6.386072 21 H 4.548793 3.417300 3.795410 5.510966 5.826834 16 17 18 19 20 16 H 0.000000 17 H 2.466395 0.000000 18 H 6.589863 4.762125 0.000000 19 H 6.182231 4.177069 1.751578 0.000000 20 Br 5.815972 3.981956 2.657073 3.582094 0.000000 21 H 4.612880 2.289846 2.805939 2.271696 2.490698 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4774043 0.6002486 0.5099334 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 750.0004897041 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.96D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.81327789 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0015 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -482.79812 -62.45253 -56.27225 -56.26848 -56.26844 Alpha occ. eigenvalues -- -10.23913 -10.19472 -10.18497 -10.18359 -10.18338 Alpha occ. eigenvalues -- -10.18270 -10.18268 -10.18248 -10.16329 -8.67085 Alpha occ. eigenvalues -- -6.50152 -6.48953 -6.48941 -2.61180 -2.60847 Alpha occ. eigenvalues -- -2.60838 -2.59884 -2.59884 -0.88011 -0.83119 Alpha occ. eigenvalues -- -0.76588 -0.75625 -0.75552 -0.68309 -0.62585 Alpha occ. eigenvalues -- -0.62095 -0.58029 -0.52376 -0.49012 -0.47805 Alpha occ. eigenvalues -- -0.46138 -0.44788 -0.43590 -0.42748 -0.40356 Alpha occ. eigenvalues -- -0.38408 -0.37740 -0.36466 -0.35715 -0.34166 Alpha occ. eigenvalues -- -0.33468 -0.28121 -0.27569 -0.26548 -0.25453 Alpha virt. eigenvalues -- -0.05344 -0.02355 -0.00604 0.00154 0.00831 Alpha virt. eigenvalues -- 0.01353 0.02682 0.03111 0.03425 0.04380 Alpha virt. eigenvalues -- 0.05175 0.05483 0.05722 0.06271 0.07299 Alpha virt. eigenvalues -- 0.07942 0.08485 0.09166 0.09521 0.09784 Alpha virt. eigenvalues -- 0.10592 0.11330 0.11903 0.12747 0.12882 Alpha virt. eigenvalues -- 0.13754 0.14356 0.14557 0.14983 0.15357 Alpha virt. eigenvalues -- 0.15986 0.16307 0.16844 0.17417 0.18570 Alpha virt. eigenvalues -- 0.18849 0.19212 0.19483 0.20034 0.20326 Alpha virt. eigenvalues -- 0.20660 0.21449 0.22211 0.22300 0.22376 Alpha virt. eigenvalues -- 0.22871 0.23357 0.23590 0.24328 0.24798 Alpha virt. eigenvalues -- 0.25615 0.27475 0.27985 0.28169 0.28278 Alpha virt. eigenvalues -- 0.30296 0.31774 0.32004 0.32448 0.33652 Alpha virt. eigenvalues -- 0.33820 0.34243 0.35857 0.38146 0.39516 Alpha virt. eigenvalues -- 0.39737 0.40154 0.41090 0.43765 0.44063 Alpha virt. eigenvalues -- 0.46989 0.48402 0.48926 0.49623 0.50379 Alpha virt. eigenvalues -- 0.51116 0.51339 0.51803 0.53074 0.53850 Alpha virt. eigenvalues -- 0.54315 0.55048 0.56451 0.56668 0.57361 Alpha virt. eigenvalues -- 0.59344 0.60391 0.61022 0.62090 0.62997 Alpha virt. eigenvalues -- 0.63439 0.63644 0.64190 0.65421 0.65968 Alpha virt. eigenvalues -- 0.66985 0.67431 0.67580 0.68539 0.68867 Alpha virt. eigenvalues -- 0.70106 0.71496 0.72505 0.73083 0.73692 Alpha virt. eigenvalues -- 0.75820 0.76451 0.77179 0.77914 0.78398 Alpha virt. eigenvalues -- 0.80133 0.80282 0.80473 0.82041 0.82705 Alpha virt. eigenvalues -- 0.83465 0.84520 0.85240 0.87309 0.88985 Alpha virt. eigenvalues -- 0.91830 0.95348 0.96012 0.97684 0.99122 Alpha virt. eigenvalues -- 1.01658 1.05741 1.06263 1.07841 1.09048 Alpha virt. eigenvalues -- 1.11635 1.12258 1.17093 1.17683 1.19979 Alpha virt. eigenvalues -- 1.20732 1.21747 1.22126 1.25277 1.25813 Alpha virt. eigenvalues -- 1.26606 1.29447 1.30461 1.32425 1.32548 Alpha virt. eigenvalues -- 1.33387 1.34458 1.35440 1.36556 1.37504 Alpha virt. eigenvalues -- 1.39693 1.41019 1.43822 1.45321 1.49743 Alpha virt. eigenvalues -- 1.51104 1.53899 1.55596 1.56878 1.58106 Alpha virt. eigenvalues -- 1.60623 1.62120 1.66506 1.67805 1.71025 Alpha virt. eigenvalues -- 1.71706 1.75358 1.76986 1.79804 1.81587 Alpha virt. eigenvalues -- 1.87423 1.88509 1.90055 1.91829 1.93572 Alpha virt. eigenvalues -- 1.95017 1.95983 1.97292 1.99663 2.03146 Alpha virt. eigenvalues -- 2.04217 2.05251 2.09063 2.13479 2.15998 Alpha virt. eigenvalues -- 2.17591 2.20446 2.21463 2.24026 2.24557 Alpha virt. eigenvalues -- 2.28570 2.32499 2.33475 2.33766 2.35066 Alpha virt. eigenvalues -- 2.36719 2.39634 2.44349 2.48439 2.50809 Alpha virt. eigenvalues -- 2.51907 2.59402 2.66170 2.66680 2.66814 Alpha virt. eigenvalues -- 2.68873 2.72830 2.74846 2.75157 2.76896 Alpha virt. eigenvalues -- 2.79318 2.81180 2.83247 2.83950 2.84685 Alpha virt. eigenvalues -- 2.86324 2.87878 2.89921 2.92706 2.93657 Alpha virt. eigenvalues -- 2.97937 2.99339 3.03660 3.07591 3.11514 Alpha virt. eigenvalues -- 3.12126 3.12666 3.16031 3.18050 3.21174 Alpha virt. eigenvalues -- 3.24919 3.26523 3.27569 3.28883 3.29837 Alpha virt. eigenvalues -- 3.31948 3.32520 3.34641 3.36460 3.36943 Alpha virt. eigenvalues -- 3.41134 3.42158 3.45121 3.45374 3.46891 Alpha virt. eigenvalues -- 3.47804 3.49411 3.51768 3.54096 3.55375 Alpha virt. eigenvalues -- 3.57528 3.58271 3.58423 3.59905 3.60881 Alpha virt. eigenvalues -- 3.61253 3.63331 3.64922 3.66309 3.69448 Alpha virt. eigenvalues -- 3.71456 3.75028 3.75324 3.76177 3.80367 Alpha virt. eigenvalues -- 3.82241 3.84918 3.85872 3.89229 3.92166 Alpha virt. eigenvalues -- 3.93436 3.96304 3.96989 3.99587 4.01054 Alpha virt. eigenvalues -- 4.09281 4.12723 4.23313 4.24754 4.26273 Alpha virt. eigenvalues -- 4.27850 4.45917 4.49462 4.54467 4.59768 Alpha virt. eigenvalues -- 4.67936 4.82766 4.91328 5.29587 6.25348 Alpha virt. eigenvalues -- 6.26344 6.35300 6.37861 6.41849 6.93170 Alpha virt. eigenvalues -- 7.63723 7.67029 7.80150 23.65871 23.89744 Alpha virt. eigenvalues -- 23.93198 24.00789 24.02570 24.04233 24.09958 Alpha virt. eigenvalues -- 24.11785 24.14801 48.13378 289.84519 289.87701 Alpha virt. eigenvalues -- 290.033641020.97303 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 12.217192 -4.056176 0.657117 -0.456744 0.017494 0.004288 2 C -4.056176 9.065024 -0.808285 0.447687 -0.007927 -0.011198 3 C 0.657117 -0.808285 5.884002 -0.200607 0.001972 -0.063372 4 C -0.456744 0.447687 -0.200607 5.445908 0.360295 0.458182 5 H 0.017494 -0.007927 0.001972 0.360295 0.577730 -0.029179 6 H 0.004288 -0.011198 -0.063372 0.458182 -0.029179 0.551469 7 H -0.002735 0.031997 -0.057582 0.435486 -0.029350 -0.034122 8 C -2.191329 0.736310 -0.057594 0.073064 0.000298 -0.008019 9 C 0.719353 -0.414385 -0.002849 -0.005784 -0.000727 -0.001884 10 C -1.020082 0.172358 -0.005782 0.010541 0.000257 0.001615 11 C 0.512186 -0.429135 0.019072 -0.023595 -0.000962 0.007284 12 C -1.452980 1.134373 0.043368 -0.057127 0.007155 -0.000501 13 H -0.042102 0.013329 0.011108 -0.027135 0.000999 0.000381 14 H 0.030728 0.000042 0.000724 -0.000053 -0.000004 -0.000034 15 H -0.005561 0.001486 -0.000211 0.000105 -0.000001 -0.000001 16 H 0.014852 0.003517 0.000549 -0.000169 0.000000 -0.000009 17 H -0.119037 -0.012153 0.004278 -0.000648 -0.000005 -0.000005 18 H 0.094610 -0.121215 0.464523 -0.036866 -0.007081 0.007035 19 H -0.014241 -0.008839 0.415718 -0.038435 -0.005263 -0.006259 20 Br -0.222809 0.302500 -0.114647 0.006623 -0.000758 -0.001353 21 H -0.231962 0.434181 -0.018190 0.013723 -0.000251 -0.000269 7 8 9 10 11 12 1 C -0.002735 -2.191329 0.719353 -1.020082 0.512186 -1.452980 2 C 0.031997 0.736310 -0.414385 0.172358 -0.429135 1.134373 3 C -0.057582 -0.057594 -0.002849 -0.005782 0.019072 0.043368 4 C 0.435486 0.073064 -0.005784 0.010541 -0.023595 -0.057127 5 H -0.029350 0.000298 -0.000727 0.000257 -0.000962 0.007155 6 H -0.034122 -0.008019 -0.001884 0.001615 0.007284 -0.000501 7 H 0.614522 -0.014779 0.004878 -0.008954 0.010113 -0.043440 8 C -0.014779 10.631616 -0.459942 0.561878 -1.292362 -2.389582 9 C 0.004878 -0.459942 5.828389 0.112231 0.554497 -0.518147 10 C -0.008954 0.561878 0.112231 5.429606 0.119248 0.363663 11 C 0.010113 -1.292362 0.554497 0.119248 6.285608 0.173896 12 C -0.043440 -2.389582 -0.518147 0.363663 0.173896 9.186938 13 H -0.001624 0.050001 -0.013550 0.023332 -0.088588 0.399259 14 H -0.000305 0.001198 0.020560 -0.072413 0.419735 -0.063518 15 H 0.000009 0.025871 -0.072442 0.432555 -0.082443 0.037396 16 H 0.000003 -0.038359 0.409187 -0.065234 0.023604 -0.011256 17 H -0.000057 0.463276 -0.028383 0.030665 -0.008931 -0.001382 18 H -0.006283 0.010228 0.002620 -0.001694 -0.001825 -0.054467 19 H 0.008647 -0.006713 -0.000951 -0.000930 0.001883 -0.009694 20 Br 0.001670 0.015132 -0.012113 0.011909 0.018573 0.104112 21 H -0.000791 0.232022 0.020710 0.003673 -0.011649 -0.118061 13 14 15 16 17 18 1 C -0.042102 0.030728 -0.005561 0.014852 -0.119037 0.094610 2 C 0.013329 0.000042 0.001486 0.003517 -0.012153 -0.121215 3 C 0.011108 0.000724 -0.000211 0.000549 0.004278 0.464523 4 C -0.027135 -0.000053 0.000105 -0.000169 -0.000648 -0.036866 5 H 0.000999 -0.000004 -0.000001 0.000000 -0.000005 -0.007081 6 H 0.000381 -0.000034 -0.000001 -0.000009 -0.000005 0.007035 7 H -0.001624 -0.000305 0.000009 0.000003 -0.000057 -0.006283 8 C 0.050001 0.001198 0.025871 -0.038359 0.463276 0.010228 9 C -0.013550 0.020560 -0.072442 0.409187 -0.028383 0.002620 10 C 0.023332 -0.072413 0.432555 -0.065234 0.030665 -0.001694 11 C -0.088588 0.419735 -0.082443 0.023604 -0.008931 -0.001825 12 C 0.399259 -0.063518 0.037396 -0.011256 -0.001382 -0.054467 13 H 0.590187 -0.006067 -0.000450 0.000102 -0.000420 -0.000729 14 H -0.006067 0.589326 -0.005520 -0.000421 0.000100 -0.000007 15 H -0.000450 -0.005520 0.589216 -0.005673 -0.000425 0.000000 16 H 0.000102 -0.000421 -0.005673 0.589550 -0.006207 -0.000001 17 H -0.000420 0.000100 -0.000425 -0.006207 0.586950 -0.000012 18 H -0.000729 -0.000007 0.000000 -0.000001 -0.000012 0.553854 19 H -0.000358 -0.000001 0.000000 -0.000002 -0.000102 -0.035769 20 Br 0.000127 0.000186 -0.000152 0.000059 0.000339 -0.005154 21 H -0.000067 0.000027 -0.000005 -0.000089 0.008572 0.004695 19 20 21 1 C -0.014241 -0.222809 -0.231962 2 C -0.008839 0.302500 0.434181 3 C 0.415718 -0.114647 -0.018190 4 C -0.038435 0.006623 0.013723 5 H -0.005263 -0.000758 -0.000251 6 H -0.006259 -0.001353 -0.000269 7 H 0.008647 0.001670 -0.000791 8 C -0.006713 0.015132 0.232022 9 C -0.000951 -0.012113 0.020710 10 C -0.000930 0.011909 0.003673 11 C 0.001883 0.018573 -0.011649 12 C -0.009694 0.104112 -0.118061 13 H -0.000358 0.000127 -0.000067 14 H -0.000001 0.000186 0.000027 15 H 0.000000 -0.000152 -0.000005 16 H -0.000002 0.000059 -0.000089 17 H -0.000102 0.000339 0.008572 18 H -0.035769 -0.005154 0.004695 19 H 0.597000 0.009352 -0.016069 20 Br 0.009352 35.027737 -0.032378 21 H -0.016069 -0.032378 0.594097 Mulliken charges: 1 1 C 1.547938 2 C -0.473491 3 C -0.173312 4 C -0.404451 5 H 0.115307 6 H 0.125951 7 H 0.092695 8 C -0.342213 9 C -0.141268 10 C -0.098442 11 C -0.206210 12 C -0.730005 13 H 0.092265 14 H 0.085719 15 H 0.086244 16 H 0.085997 17 H 0.083585 18 H 0.133538 19 H 0.111025 20 Br -0.108957 21 H 0.118084 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.547938 2 C -0.355406 3 C 0.071251 4 C -0.070497 8 C -0.258629 9 C -0.055271 10 C -0.012198 11 C -0.120491 12 C -0.637739 20 Br -0.108957 Electronic spatial extent (au): = 2444.0454 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5084 Y= -1.6372 Z= -1.1222 Tot= 2.4930 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.7233 YY= -74.1449 ZZ= -72.2772 XY= 5.3070 XZ= 2.8130 YZ= -3.6730 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0082 YY= -0.4298 ZZ= 1.4380 XY= 5.3070 XZ= 2.8130 YZ= -3.6730 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.5150 YYY= -84.4024 ZZZ= -92.9892 XYY= -8.8007 XXY= -27.6121 XXZ= -21.3680 XZZ= -1.5662 YZZ= -35.9903 YYZ= -24.9687 XYZ= -4.0074 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -735.2687 YYYY= -544.0648 ZZZZ= -1610.4170 XXXY= 38.8497 XXXZ= 14.0977 YYYX= 38.3715 YYYZ= -201.4363 ZZZX= 22.5417 ZZZY= -218.9682 XXYY= -198.2102 XXZZ= -398.1084 YYZZ= -363.3917 XXYZ= -66.0432 YYXZ= -1.0651 ZZXY= 28.7045 N-N= 7.500004897041D+02 E-N=-8.464079992120D+03 KE= 2.919522687294D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005288326 -0.000797005 0.000736959 2 6 -0.007191518 -0.005978566 -0.007836208 3 6 0.007006942 0.014618505 0.008424278 4 6 0.010324436 0.000215289 0.005343266 5 1 0.000039116 -0.001786023 0.002077785 6 1 0.000996827 0.000227773 -0.001316465 7 1 0.011005012 -0.010836251 0.010689302 8 6 0.000771195 0.000376606 -0.000356218 9 6 -0.000103412 -0.000191576 -0.000691419 10 6 0.000139587 -0.000851025 0.000084154 11 6 -0.000609047 0.000429679 0.000590122 12 6 -0.009723980 0.006369270 -0.008696217 13 1 -0.009858837 0.002757654 -0.006574701 14 1 -0.000133428 0.000149739 -0.000034735 15 1 0.000018140 -0.000045594 -0.000013629 16 1 -0.000046278 0.000078063 -0.000040836 17 1 0.000105516 0.000106500 0.000048804 18 1 0.006195866 -0.005404718 0.000413433 19 1 -0.001203198 -0.000788694 -0.000945067 20 35 -0.001249982 -0.000661431 -0.000209531 21 1 -0.001194630 0.002011802 -0.001693077 ------------------------------------------------------------------- Cartesian Forces: Max 0.014618505 RMS 0.004802560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076982502 RMS 0.014047328 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 1 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00405 0.00774 0.01581 0.01643 0.02138 Eigenvalues --- 0.02172 0.02180 0.02197 0.02203 0.02211 Eigenvalues --- 0.02217 0.02223 0.03893 0.04838 0.05461 Eigenvalues --- 0.05495 0.05609 0.08721 0.10977 0.11820 Eigenvalues --- 0.12937 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.18153 Eigenvalues --- 0.21944 0.22000 0.22000 0.23165 0.23471 Eigenvalues --- 0.24991 0.29677 0.29960 0.32445 0.34026 Eigenvalues --- 0.34418 0.34541 0.34593 0.34754 0.35083 Eigenvalues --- 0.35450 0.35566 0.35573 0.35584 0.35617 Eigenvalues --- 0.42421 0.42532 0.46356 0.46595 0.47172 Eigenvalues --- 0.474821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.01005078D-02 EMin= 4.05287735D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.666 Iteration 1 RMS(Cart)= 0.24744677 RMS(Int)= 0.01521561 Iteration 2 RMS(Cart)= 0.05467702 RMS(Int)= 0.00130779 Iteration 3 RMS(Cart)= 0.00158647 RMS(Int)= 0.00114390 Iteration 4 RMS(Cart)= 0.00000351 RMS(Int)= 0.00114390 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114390 Iteration 1 RMS(Cart)= 0.00007973 RMS(Int)= 0.00005123 Iteration 2 RMS(Cart)= 0.00005183 RMS(Int)= 0.00005676 Iteration 3 RMS(Cart)= 0.00003369 RMS(Int)= 0.00006519 Iteration 4 RMS(Cart)= 0.00002190 RMS(Int)= 0.00007203 Iteration 5 RMS(Cart)= 0.00001424 RMS(Int)= 0.00007690 Iteration 6 RMS(Cart)= 0.00000925 RMS(Int)= 0.00008020 Iteration 7 RMS(Cart)= 0.00000602 RMS(Int)= 0.00008241 Iteration 8 RMS(Cart)= 0.00000391 RMS(Int)= 0.00008386 Iteration 9 RMS(Cart)= 0.00000254 RMS(Int)= 0.00008481 Iteration 10 RMS(Cart)= 0.00000165 RMS(Int)= 0.00008543 Iteration 11 RMS(Cart)= 0.00000107 RMS(Int)= 0.00008584 Iteration 12 RMS(Cart)= 0.00000070 RMS(Int)= 0.00008610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83337 0.01495 0.00000 0.02459 0.02459 2.85796 R2 2.63762 0.00206 0.00000 0.00263 0.00265 2.64027 R3 2.64220 0.00528 0.00000 0.00671 0.00675 2.64896 R4 2.88044 0.04165 0.00000 0.07301 0.07301 2.95345 R5 3.84789 0.00008 0.00000 0.00024 0.00024 3.84813 R6 2.05540 -0.00146 0.00000 -0.00225 -0.00225 2.05314 R7 2.88611 0.00650 0.00000 0.01148 0.01148 2.89759 R8 2.07285 -0.00402 0.00000 -0.00636 -0.00636 2.06649 R9 2.06426 -0.00008 0.00000 -0.00012 -0.00012 2.06415 R10 2.06341 0.00096 0.00000 0.00150 0.00150 2.06491 R11 2.06077 0.00055 0.00000 0.00086 0.00086 2.06162 R12 2.06630 -0.01565 0.00000 -0.02455 -0.02455 2.04175 R13 2.62914 0.00008 0.00000 0.00002 0.00001 2.62915 R14 2.04951 -0.00010 0.00000 -0.00016 -0.00016 2.04935 R15 2.62574 -0.00288 0.00000 -0.00365 -0.00369 2.62206 R16 2.04754 -0.00001 0.00000 -0.00001 -0.00001 2.04753 R17 2.63244 -0.00172 0.00000 -0.00220 -0.00223 2.63021 R18 2.04738 0.00002 0.00000 0.00002 0.00002 2.04740 R19 2.62290 0.00004 0.00000 0.00013 0.00014 2.62305 R20 2.04766 0.00004 0.00000 0.00007 0.00007 2.04772 R21 2.04684 -0.00643 0.00000 -0.00982 -0.00982 2.03702 A1 2.08398 -0.02019 0.00000 -0.04059 -0.04086 2.04312 A2 2.12837 0.02921 0.00000 0.05903 0.05872 2.18709 A3 2.07054 -0.00889 0.00000 -0.01748 -0.01765 2.05289 A4 2.01693 0.07698 0.00000 0.17580 0.17497 2.19191 A5 1.90351 -0.02987 0.00000 -0.04125 -0.04714 1.85637 A6 1.91724 -0.02289 0.00000 -0.06350 -0.06002 1.85722 A7 1.91527 -0.01052 0.00000 -0.00273 -0.00650 1.90877 A8 1.92510 -0.03190 0.00000 -0.08583 -0.08296 1.84214 A9 1.76950 0.00867 0.00000 -0.00685 -0.00942 1.76008 A10 2.00336 0.06402 0.00000 0.14796 0.14788 2.15124 A11 1.84829 -0.01072 0.00000 -0.00162 -0.00337 1.84492 A12 1.91640 -0.02567 0.00000 -0.06566 -0.06366 1.85274 A13 1.90972 -0.01628 0.00000 -0.03377 -0.03736 1.87237 A14 1.92406 -0.02303 0.00000 -0.05419 -0.05279 1.87127 A15 1.85483 0.00864 0.00000 -0.00056 -0.00252 1.85232 A16 1.92633 -0.00590 0.00000 -0.01970 -0.01960 1.90673 A17 1.94443 0.00129 0.00000 0.00478 0.00454 1.94897 A18 1.94034 0.01204 0.00000 0.03553 0.03543 1.97577 A19 1.88661 0.00004 0.00000 -0.00396 -0.00401 1.88260 A20 1.87968 -0.00446 0.00000 -0.01462 -0.01440 1.86527 A21 1.88418 -0.00344 0.00000 -0.00333 -0.00371 1.88047 A22 2.10947 0.00558 0.00000 0.01208 0.01208 2.12155 A23 2.08515 -0.00291 0.00000 -0.00637 -0.00638 2.07877 A24 2.08857 -0.00267 0.00000 -0.00570 -0.00572 2.08285 A25 2.09442 0.00008 0.00000 -0.00066 -0.00070 2.09372 A26 2.09073 0.00001 0.00000 0.00048 0.00049 2.09122 A27 2.09803 -0.00010 0.00000 0.00018 0.00020 2.09823 A28 2.08779 -0.00150 0.00000 -0.00422 -0.00430 2.08350 A29 2.09846 0.00072 0.00000 0.00202 0.00203 2.10049 A30 2.09692 0.00077 0.00000 0.00216 0.00216 2.09909 A31 2.09931 0.00153 0.00000 0.00301 0.00299 2.10230 A32 2.09424 -0.00078 0.00000 -0.00156 -0.00157 2.09268 A33 2.08962 -0.00075 0.00000 -0.00147 -0.00147 2.08815 A34 2.10482 0.00316 0.00000 0.00711 0.00708 2.11189 A35 2.09208 0.00209 0.00000 0.00651 0.00639 2.09847 A36 2.08612 -0.00532 0.00000 -0.01406 -0.01420 2.07192 D1 2.24621 -0.01520 0.00000 -0.10547 -0.10517 2.14104 D2 -1.87016 0.00362 0.00000 -0.01218 -0.01313 -1.88329 D3 0.05479 -0.01298 0.00000 -0.07325 -0.07211 -0.01732 D4 -0.86851 -0.02115 0.00000 -0.14731 -0.14735 -1.01586 D5 1.29831 -0.00232 0.00000 -0.05403 -0.05530 1.24300 D6 -3.05993 -0.01893 0.00000 -0.11510 -0.11429 3.10897 D7 -3.10783 -0.00234 0.00000 -0.01463 -0.01336 -3.12119 D8 0.03513 -0.00354 0.00000 -0.02293 -0.02186 0.01326 D9 0.00778 0.00400 0.00000 0.02703 0.02672 0.03449 D10 -3.13244 0.00280 0.00000 0.01873 0.01821 -3.11423 D11 3.10911 0.00236 0.00000 0.01803 0.01904 3.12815 D12 -0.05198 -0.00168 0.00000 -0.00838 -0.00773 -0.05971 D13 -0.00581 -0.00337 0.00000 -0.02315 -0.02302 -0.02882 D14 3.11629 -0.00740 0.00000 -0.04956 -0.04979 3.06650 D15 0.00000 -0.00573 0.00000 0.00000 0.00000 0.00000 D16 2.10865 0.00508 0.00000 0.04620 0.04858 2.15722 D17 -2.17882 -0.00269 0.00000 0.01346 0.01551 -2.16331 D18 -2.16067 -0.01501 0.00000 -0.07470 -0.07720 -2.23786 D19 -0.05202 -0.00421 0.00000 -0.02850 -0.02862 -0.08064 D20 1.94370 -0.01198 0.00000 -0.06124 -0.06168 1.88201 D21 2.18738 -0.00297 0.00000 -0.02003 -0.02258 2.16480 D22 -1.98716 0.00783 0.00000 0.02616 0.02599 -1.96116 D23 0.00856 0.00007 0.00000 -0.00657 -0.00707 0.00149 D24 3.07539 0.00932 0.00000 0.04763 0.04770 3.12310 D25 -1.11174 0.00627 0.00000 0.03261 0.03267 -1.07907 D26 0.99070 0.01100 0.00000 0.05589 0.05620 1.04690 D27 1.00085 -0.00724 0.00000 -0.02313 -0.02257 0.97828 D28 3.09690 -0.01029 0.00000 -0.03815 -0.03760 3.05930 D29 -1.08384 -0.00557 0.00000 -0.01487 -0.01408 -1.09792 D30 -1.03300 0.00517 0.00000 0.02874 0.02789 -1.00511 D31 1.06305 0.00213 0.00000 0.01373 0.01286 1.07592 D32 -3.11769 0.00685 0.00000 0.03701 0.03639 -3.08130 D33 -0.00438 -0.00182 0.00000 -0.01194 -0.01178 -0.01615 D34 3.14004 -0.00129 0.00000 -0.00866 -0.00869 3.13135 D35 3.13584 -0.00062 0.00000 -0.00362 -0.00325 3.13259 D36 -0.00292 -0.00009 0.00000 -0.00034 -0.00017 -0.00309 D37 -0.00112 -0.00111 0.00000 -0.00755 -0.00768 -0.00880 D38 -3.13852 0.00066 0.00000 0.00423 0.00410 -3.13441 D39 3.13763 -0.00164 0.00000 -0.01084 -0.01078 3.12685 D40 0.00024 0.00012 0.00000 0.00093 0.00101 0.00124 D41 0.00307 0.00172 0.00000 0.01133 0.01121 0.01428 D42 -3.13427 0.00266 0.00000 0.01787 0.01796 -3.11631 D43 3.14046 -0.00004 0.00000 -0.00044 -0.00057 3.13990 D44 0.00312 0.00089 0.00000 0.00610 0.00618 0.00931 D45 0.00045 0.00057 0.00000 0.00427 0.00454 0.00499 D46 -3.12171 0.00451 0.00000 0.03037 0.03068 -3.09103 D47 3.13780 -0.00037 0.00000 -0.00226 -0.00220 3.13560 D48 0.01564 0.00357 0.00000 0.02384 0.02395 0.03959 Item Value Threshold Converged? Maximum Force 0.076982 0.000450 NO RMS Force 0.014083 0.000300 NO Maximum Displacement 1.233207 0.001800 NO RMS Displacement 0.294663 0.001200 NO Predicted change in Energy=-4.259109D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031063 0.067490 -0.142956 2 6 0 0.107909 0.048989 1.367346 3 6 0 1.421794 -0.026762 2.210324 4 6 0 2.819932 -0.092696 1.584232 5 1 0 3.569519 -0.119828 2.378829 6 1 0 2.946290 -0.988296 0.974201 7 1 0 3.049925 0.762471 0.965231 8 6 0 -0.724982 -0.936481 -0.753304 9 6 0 -0.839288 -1.022324 -2.137228 10 6 0 -0.209271 -0.085613 -2.944012 11 6 0 0.524481 0.939817 -2.354662 12 6 0 0.640998 1.017649 -0.973696 13 1 0 1.175974 1.849615 -0.545209 14 1 0 1.000426 1.689434 -2.975754 15 1 0 -0.299567 -0.142605 -4.022175 16 1 0 -1.425283 -1.818301 -2.581094 17 1 0 -1.228494 -1.669047 -0.132094 18 1 0 1.401669 0.845960 2.868946 19 1 0 1.316675 -0.899126 2.859207 20 35 0 -1.022902 1.612314 2.018480 21 1 0 -0.497308 -0.791633 1.695216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512369 0.000000 3 C 2.735131 1.562896 0.000000 4 C 3.284300 2.724369 1.533339 0.000000 5 H 4.349155 3.610310 2.156334 1.092703 0.000000 6 H 3.295645 3.047447 2.185552 1.090965 1.765115 7 H 3.290076 3.053885 2.196351 1.080449 1.745477 8 C 1.397172 2.482341 3.770853 4.329258 5.377725 9 C 2.433583 3.785094 5.000485 5.301262 6.375488 10 C 2.815514 4.325104 5.406572 5.448038 6.527868 11 C 2.428181 3.849734 4.751688 4.674406 5.727219 12 C 1.401768 2.589008 3.440700 3.538872 4.594509 13 H 2.156061 2.835645 3.342780 3.318085 4.261192 14 H 3.405160 4.727596 5.478895 5.223033 6.208480 15 H 3.898949 5.408298 6.466881 6.416040 7.479518 16 H 3.409057 4.628999 5.854328 6.192699 7.241112 17 H 2.145265 2.643093 3.899750 4.671233 5.632560 18 H 3.399431 2.136301 1.093541 2.131440 2.423331 19 H 3.405895 2.141421 1.092299 2.129712 2.431743 20 Br 2.858169 2.036343 2.949561 4.226464 4.921432 21 H 2.096698 1.086476 2.129158 3.391889 4.178244 6 7 8 9 10 6 H 0.000000 7 H 1.753855 0.000000 8 C 4.057734 4.482157 0.000000 9 C 4.900281 5.285520 1.391287 0.000000 10 C 5.111243 5.159824 2.406062 1.387533 0.000000 11 C 4.545780 4.175046 2.765140 2.399404 1.391845 12 C 3.623878 3.102818 2.394389 2.776066 2.412942 13 H 3.673740 2.641022 3.379241 3.852770 3.379093 14 H 5.153521 4.537738 3.848603 3.382500 2.148294 15 H 6.017853 6.075564 3.390684 2.149007 1.083438 16 H 5.695585 6.266123 2.146822 1.083507 2.147697 17 H 4.372200 5.041951 1.084471 2.142497 3.384222 18 H 3.056208 2.519494 4.562943 5.794321 6.103560 19 H 2.493360 3.058137 4.149698 5.443135 6.055383 20 Br 4.858824 4.291792 3.777288 4.923915 5.307662 21 H 3.523763 3.940936 2.463345 3.854581 4.701475 11 12 13 14 15 11 C 0.000000 12 C 1.388057 0.000000 13 H 2.127510 1.077946 0.000000 14 H 1.083607 2.142130 2.442136 0.000000 15 H 2.152043 3.394713 4.270299 2.478173 0.000000 16 H 3.385272 3.859515 4.936089 4.282992 2.480304 17 H 3.849532 3.379590 4.281718 4.932938 4.280848 18 H 5.297580 3.920969 3.565770 5.918866 7.166521 19 H 5.585133 4.338399 4.377832 6.391199 7.109007 20 Br 4.687325 3.474955 3.385834 5.389080 6.331862 21 H 4.521447 3.419405 3.846500 5.496986 5.757508 16 17 18 19 20 16 H 0.000000 17 H 2.461423 0.000000 18 H 6.692749 4.716912 0.000000 19 H 6.161176 4.002317 1.747182 0.000000 20 Br 5.752140 3.928685 2.681256 3.533803 0.000000 21 H 4.494666 2.154890 2.768658 2.157999 2.481876 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3016641 0.6028775 0.4924105 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 738.6246171733 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.10D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.002125 0.021640 -0.137475 Rot= 0.999975 0.004557 -0.004255 0.003473 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82106316 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006337829 -0.002834819 0.000701628 2 6 -0.001737835 -0.005534417 -0.004346540 3 6 0.001453879 0.011955800 0.004898645 4 6 -0.006206273 -0.005735620 -0.005361930 5 1 -0.001700751 -0.001083762 0.000786504 6 1 0.000860623 -0.000560576 -0.001070505 7 1 -0.000120558 0.006083284 -0.004641596 8 6 0.001201576 -0.002737697 -0.000345842 9 6 -0.000564114 -0.000178997 0.000639738 10 6 -0.000093827 0.000346275 -0.000635356 11 6 -0.000251608 -0.000026404 0.000273198 12 6 -0.000514200 -0.001193648 0.003316540 13 1 0.002961653 0.001742630 0.002952053 14 1 0.000181853 0.000078060 0.000332877 15 1 0.000141355 -0.000062061 -0.000000567 16 1 -0.000176748 0.000011505 0.000220972 17 1 -0.000058781 -0.000297556 -0.000303547 18 1 0.001674428 -0.003513635 0.001031622 19 1 -0.001578127 0.000417049 0.000578528 20 35 0.000585417 0.000661933 0.001899275 21 1 -0.002395792 0.002462657 -0.000925698 ------------------------------------------------------------------- Cartesian Forces: Max 0.011955800 RMS 0.002862756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024260270 RMS 0.004576116 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 1 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.79D-03 DEPred=-4.26D-02 R= 1.83D-01 Trust test= 1.83D-01 RLast= 4.19D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00407 0.00877 0.01333 0.01608 0.02149 Eigenvalues --- 0.02174 0.02196 0.02198 0.02205 0.02212 Eigenvalues --- 0.02217 0.02224 0.03348 0.04772 0.05272 Eigenvalues --- 0.05541 0.05683 0.10112 0.12151 0.12826 Eigenvalues --- 0.12937 0.15979 0.15988 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16059 0.20304 Eigenvalues --- 0.21998 0.22000 0.22666 0.23462 0.24827 Eigenvalues --- 0.29293 0.29689 0.32233 0.34007 0.34175 Eigenvalues --- 0.34541 0.34592 0.34751 0.35081 0.35450 Eigenvalues --- 0.35562 0.35566 0.35573 0.35584 0.42309 Eigenvalues --- 0.42470 0.46296 0.46591 0.47165 0.47482 Eigenvalues --- 0.544461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.23876917D-03 EMin= 4.07373461D-03 Quartic linear search produced a step of -0.46865. Iteration 1 RMS(Cart)= 0.15995157 RMS(Int)= 0.01840233 Iteration 2 RMS(Cart)= 0.04963100 RMS(Int)= 0.00076693 Iteration 3 RMS(Cart)= 0.00127288 RMS(Int)= 0.00048160 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00048160 Iteration 1 RMS(Cart)= 0.00000680 RMS(Int)= 0.00000426 Iteration 2 RMS(Cart)= 0.00000442 RMS(Int)= 0.00000472 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000542 Iteration 4 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000599 Iteration 5 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000640 Iteration 6 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85796 -0.00767 -0.01153 0.00820 -0.00332 2.85464 R2 2.64027 0.00076 -0.00124 0.00323 0.00203 2.64230 R3 2.64896 -0.00368 -0.00316 0.00157 -0.00151 2.64744 R4 2.95345 -0.00713 -0.03422 0.04802 0.01381 2.96725 R5 3.84813 0.00079 -0.00011 0.00328 0.00317 3.85130 R6 2.05314 -0.00085 0.00106 -0.00321 -0.00216 2.05099 R7 2.89759 -0.00228 -0.00538 0.00545 0.00007 2.89766 R8 2.06649 -0.00221 0.00298 -0.00886 -0.00588 2.06061 R9 2.06415 0.00016 0.00006 0.00015 0.00020 2.06435 R10 2.06491 -0.00057 -0.00070 0.00040 -0.00030 2.06461 R11 2.06162 0.00116 -0.00040 0.00250 0.00210 2.06372 R12 2.04175 0.00745 0.01151 -0.00943 0.00208 2.04383 R13 2.62915 -0.00041 -0.00000 -0.00031 -0.00035 2.62880 R14 2.04935 0.00005 0.00007 -0.00005 0.00002 2.04937 R15 2.62206 0.00164 0.00173 -0.00129 0.00036 2.62242 R16 2.04753 -0.00000 0.00001 -0.00002 -0.00001 2.04752 R17 2.63021 0.00129 0.00105 -0.00051 0.00049 2.63070 R18 2.04740 -0.00001 -0.00001 0.00001 -0.00000 2.04740 R19 2.62305 -0.00037 -0.00007 -0.00043 -0.00046 2.62259 R20 2.04772 -0.00006 -0.00003 -0.00003 -0.00006 2.04766 R21 2.03702 0.00399 0.00460 -0.00246 0.00214 2.03916 A1 2.04312 0.00730 0.01915 -0.01701 0.00109 2.04420 A2 2.18709 -0.01109 -0.02752 0.02362 -0.00502 2.18206 A3 2.05289 0.00380 0.00827 -0.00571 0.00164 2.05453 A4 2.19191 -0.02426 -0.08200 0.06427 -0.01831 2.17360 A5 1.85637 0.01143 0.02209 -0.04588 -0.02238 1.83399 A6 1.85722 0.00606 0.02813 -0.00765 0.01911 1.87633 A7 1.90877 0.00361 0.00305 -0.02877 -0.02511 1.88366 A8 1.84214 0.01015 0.03888 -0.00757 0.03023 1.87237 A9 1.76008 -0.00335 0.00441 0.02111 0.02719 1.78728 A10 2.15124 -0.02395 -0.06931 0.04823 -0.02117 2.13007 A11 1.84492 0.00977 0.00158 0.00077 0.00295 1.84787 A12 1.85274 0.00556 0.02983 -0.03225 -0.00332 1.84942 A13 1.87237 0.00582 0.01751 -0.02593 -0.00678 1.86559 A14 1.87127 0.00842 0.02474 -0.01212 0.01183 1.88310 A15 1.85232 -0.00397 0.00118 0.02069 0.02280 1.87512 A16 1.90673 -0.00224 0.00919 -0.01656 -0.00741 1.89931 A17 1.94897 0.00190 -0.00213 0.00759 0.00558 1.95456 A18 1.97577 -0.00198 -0.01660 0.01536 -0.00119 1.97458 A19 1.88260 0.00018 0.00188 0.00260 0.00450 1.88711 A20 1.86527 0.00230 0.00675 0.00067 0.00731 1.87259 A21 1.88047 -0.00002 0.00174 -0.01025 -0.00833 1.87214 A22 2.12155 -0.00227 -0.00566 0.00467 -0.00108 2.12047 A23 2.07877 0.00155 0.00299 -0.00117 0.00178 2.08054 A24 2.08285 0.00072 0.00268 -0.00340 -0.00076 2.08209 A25 2.09372 -0.00036 0.00033 -0.00036 -0.00018 2.09354 A26 2.09122 -0.00006 -0.00023 -0.00049 -0.00065 2.09057 A27 2.09823 0.00042 -0.00009 0.00088 0.00085 2.09907 A28 2.08350 0.00041 0.00201 -0.00153 0.00027 2.08376 A29 2.10049 -0.00017 -0.00095 0.00096 -0.00000 2.10049 A30 2.09909 -0.00023 -0.00101 0.00084 -0.00018 2.09890 A31 2.10230 -0.00018 -0.00140 0.00201 0.00057 2.10287 A32 2.09268 0.00047 0.00073 0.00026 0.00098 2.09366 A33 2.08815 -0.00029 0.00069 -0.00218 -0.00150 2.08665 A34 2.11189 -0.00138 -0.00332 0.00239 -0.00102 2.11087 A35 2.09847 -0.00085 -0.00299 0.00141 -0.00184 2.09663 A36 2.07192 0.00224 0.00666 -0.00266 0.00375 2.07567 D1 2.14104 0.00168 0.04929 0.20432 0.25341 2.39445 D2 -1.88329 -0.00282 0.00615 0.16796 0.17479 -1.70849 D3 -0.01732 0.00037 0.03379 0.17025 0.20350 0.18618 D4 -1.01586 0.00242 0.06905 0.27601 0.34491 -0.67095 D5 1.24300 -0.00208 0.02592 0.23965 0.26629 1.50930 D6 3.10897 0.00112 0.05356 0.24194 0.29500 -2.87921 D7 -3.12119 -0.00029 0.00626 0.01724 0.02306 -3.09813 D8 0.01326 0.00015 0.01025 0.03415 0.04405 0.05731 D9 0.03449 -0.00084 -0.01252 -0.04907 -0.06151 -0.02702 D10 -3.11423 -0.00040 -0.00853 -0.03215 -0.04053 3.12842 D11 3.12815 -0.00010 -0.00892 -0.02913 -0.03839 3.08976 D12 -0.05971 0.00042 0.00362 0.00008 0.00344 -0.05627 D13 -0.02882 0.00068 0.01079 0.04284 0.05360 0.02478 D14 3.06650 0.00120 0.02333 0.07205 0.09543 -3.12125 D15 0.00000 -0.00080 -0.00000 0.00000 -0.00001 -0.00000 D16 2.15722 -0.00151 -0.02277 0.00111 -0.02268 2.13455 D17 -2.16331 0.00059 -0.00727 0.01103 0.00285 -2.16045 D18 -2.23786 0.00125 0.03618 0.04222 0.07919 -2.15867 D19 -0.08064 0.00054 0.01341 0.04333 0.05652 -0.02412 D20 1.88201 0.00264 0.02891 0.05325 0.08205 1.96406 D21 2.16480 -0.00106 0.01058 0.03338 0.04513 2.20994 D22 -1.96116 -0.00176 -0.01218 0.03449 0.02246 -1.93870 D23 0.00149 0.00033 0.00331 0.04441 0.04799 0.04949 D24 3.12310 0.00141 -0.02236 -0.03834 -0.06062 3.06248 D25 -1.07907 0.00135 -0.01531 -0.04116 -0.05639 -1.13546 D26 1.04690 0.00130 -0.02634 -0.03764 -0.06401 0.98289 D27 0.97828 0.00069 0.01058 -0.05229 -0.04203 0.93624 D28 3.05930 0.00063 0.01762 -0.05511 -0.03781 3.02149 D29 -1.09792 0.00057 0.00660 -0.05159 -0.04543 -1.14335 D30 -1.00511 -0.00151 -0.01307 -0.05801 -0.07073 -1.07584 D31 1.07592 -0.00157 -0.00603 -0.06084 -0.06651 1.00941 D32 -3.08130 -0.00163 -0.01705 -0.05732 -0.07413 3.12776 D33 -0.01615 0.00049 0.00552 0.02274 0.02818 0.01203 D34 3.13135 0.00042 0.00407 0.01756 0.02163 -3.13020 D35 3.13259 0.00004 0.00152 0.00578 0.00717 3.13976 D36 -0.00309 -0.00003 0.00008 0.00061 0.00062 -0.00247 D37 -0.00880 0.00016 0.00360 0.01108 0.01471 0.00591 D38 -3.13441 -0.00020 -0.00192 -0.00794 -0.00983 3.13894 D39 3.12685 0.00023 0.00505 0.01626 0.02129 -3.13505 D40 0.00124 -0.00012 -0.00047 -0.00275 -0.00326 -0.00201 D41 0.01428 -0.00029 -0.00525 -0.01705 -0.02228 -0.00800 D42 -3.11631 -0.00046 -0.00842 -0.02727 -0.03574 3.13113 D43 3.13990 0.00006 0.00027 0.00194 0.00224 -3.14105 D44 0.00931 -0.00011 -0.00290 -0.00828 -0.01122 -0.00191 D45 0.00499 -0.00017 -0.00213 -0.01051 -0.01272 -0.00773 D46 -3.09103 -0.00060 -0.01438 -0.03939 -0.05391 3.13825 D47 3.13560 0.00001 0.00103 -0.00030 0.00070 3.13631 D48 0.03959 -0.00042 -0.01122 -0.02918 -0.04049 -0.00090 Item Value Threshold Converged? Maximum Force 0.024252 0.000450 NO RMS Force 0.004596 0.000300 NO Maximum Displacement 0.638191 0.001800 NO RMS Displacement 0.206216 0.001200 NO Predicted change in Energy=-7.018514D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004728 -0.000359 -0.118662 2 6 0 0.090716 -0.087951 1.386953 3 6 0 1.428577 -0.031593 2.207008 4 6 0 2.794139 0.121201 1.526465 5 1 0 3.563080 0.216982 2.296667 6 1 0 3.040693 -0.742937 0.905897 7 1 0 2.859229 0.997893 0.896450 8 6 0 -0.872301 -0.880902 -0.759406 9 6 0 -0.985267 -0.913747 -2.145522 10 6 0 -0.206478 -0.069517 -2.924327 11 6 0 0.687951 0.799342 -2.305424 12 6 0 0.795997 0.830878 -0.922182 13 1 0 1.499737 1.511898 -0.469007 14 1 0 1.307527 1.455622 -2.905057 15 1 0 -0.287460 -0.091444 -4.004510 16 1 0 -1.681645 -1.599949 -2.612598 17 1 0 -1.487289 -1.544097 -0.161022 18 1 0 1.321696 0.807765 2.894825 19 1 0 1.452435 -0.944747 2.806120 20 35 0 -1.129452 1.392472 2.074749 21 1 0 -0.437053 -0.985784 1.692413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510610 0.000000 3 C 2.727098 1.570204 0.000000 4 C 3.240683 2.715088 1.533377 0.000000 5 H 4.306149 3.602482 2.150798 1.092546 0.000000 6 H 3.289108 3.059868 2.190393 1.092075 1.768778 7 H 3.189849 3.014020 2.196399 1.081547 1.750953 8 C 1.398245 2.482544 3.849022 4.435334 5.497048 9 C 2.433625 3.783921 5.054637 5.370150 6.457481 10 C 2.814453 4.321550 5.385670 5.371185 6.445963 11 C 2.426570 3.844168 4.647690 4.424847 5.457541 12 C 1.400966 2.583365 3.306939 3.239149 4.288894 13 H 2.155160 2.826560 3.090062 2.755254 3.685532 14 H 3.403110 4.720656 5.325379 4.860975 5.803420 15 H 3.897882 5.404711 6.444480 6.335073 7.390983 16 H 3.409144 4.628586 5.946581 6.334575 7.410078 17 H 2.147333 2.647015 4.049384 4.894022 5.886244 18 H 3.386528 2.142732 1.090430 2.124115 2.393871 19 H 3.397362 2.145323 1.092407 2.138675 2.462515 20 Br 2.835030 2.038020 2.930693 4.160686 4.842611 21 H 2.108608 1.085335 2.157745 3.419584 4.220525 6 7 8 9 10 6 H 0.000000 7 H 1.750289 0.000000 8 C 4.254855 4.494001 0.000000 9 C 5.054572 5.261950 1.391100 0.000000 10 C 5.066383 5.013608 2.405941 1.387723 0.000000 11 C 4.269263 3.873741 2.765462 2.399979 1.392106 12 C 3.295062 2.755403 2.395810 2.777261 2.413349 13 H 3.057645 1.994215 3.381773 3.856126 3.382402 14 H 4.728731 4.131434 3.849001 3.383446 2.149100 15 H 5.967676 5.925177 3.390573 2.149175 1.083436 16 H 5.951030 6.299344 2.146250 1.083501 2.148374 17 H 4.720466 5.145113 1.084482 2.141870 3.383891 18 H 3.052124 2.528568 4.584607 5.804376 6.080088 19 H 2.484781 3.065903 4.256928 5.519249 6.029597 20 Br 4.828696 4.177758 3.642361 4.811458 5.289618 21 H 3.573836 3.928615 2.492360 3.877561 4.712431 11 12 13 14 15 11 C 0.000000 12 C 1.387814 0.000000 13 H 2.130531 1.079076 0.000000 14 H 1.083576 2.140971 2.444269 0.000000 15 H 2.152166 3.394894 4.273706 2.479152 0.000000 16 H 3.386139 3.860717 4.939612 4.284529 2.481282 17 H 3.849914 3.381312 4.284424 4.933461 4.280443 18 H 5.238730 3.853107 3.441346 5.835970 7.141343 19 H 5.454737 4.181386 4.094361 6.196798 7.080963 20 Br 4.779192 3.606153 3.660272 5.544486 6.314139 21 H 4.520511 3.414204 3.829009 5.490060 5.768636 16 17 18 19 20 16 H 0.000000 17 H 2.459902 0.000000 18 H 6.719290 4.770730 0.000000 19 H 6.293985 4.219612 1.759619 0.000000 20 Br 5.588446 3.708121 2.650007 3.558600 0.000000 21 H 4.523199 2.202256 2.784926 2.193670 2.506332 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3223420 0.6163334 0.4920976 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 741.3448831373 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.02D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.030168 -0.128053 0.017397 Rot= 0.999729 -0.013420 0.001592 -0.018976 Ang= -2.67 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82055867 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010907850 -0.010496285 0.000725073 2 6 0.005085174 0.003283819 -0.004795013 3 6 -0.003304678 0.007635882 -0.001885154 4 6 -0.003386986 -0.007035178 -0.003564762 5 1 -0.000606743 -0.001429152 0.000167454 6 1 0.000535596 -0.000064243 -0.000279876 7 1 0.000547017 0.004726245 -0.001031792 8 6 -0.001947405 0.000057022 -0.001318813 9 6 -0.000982201 -0.000168030 0.001899323 10 6 0.001307687 0.000707804 -0.000723789 11 6 -0.000844707 -0.000016347 -0.000811952 12 6 -0.001882235 0.001144458 0.003541773 13 1 -0.000861295 0.001793285 0.000322941 14 1 0.000043504 0.000072225 0.000131270 15 1 -0.000001643 0.000085163 0.000008554 16 1 0.000049614 -0.000121429 0.000114787 17 1 0.000058196 -0.000163876 -0.000057371 18 1 0.001056376 -0.003714346 0.002721119 19 1 -0.000510654 0.001060851 0.001493006 20 35 -0.002362722 0.000323816 0.002830190 21 1 -0.002899743 0.002318317 0.000513034 ------------------------------------------------------------------- Cartesian Forces: Max 0.010907850 RMS 0.002959382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010032475 RMS 0.002184566 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 1 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 5.04D-04 DEPred=-7.02D-03 R=-7.19D-02 Trust test=-7.19D-02 RLast= 7.08D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00413 0.00498 0.01377 0.01695 0.02146 Eigenvalues --- 0.02175 0.02196 0.02198 0.02206 0.02212 Eigenvalues --- 0.02221 0.02223 0.03424 0.04769 0.05282 Eigenvalues --- 0.05591 0.05692 0.09851 0.12192 0.12709 Eigenvalues --- 0.12958 0.15992 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16018 0.16064 0.19708 Eigenvalues --- 0.21998 0.21999 0.22548 0.23437 0.24527 Eigenvalues --- 0.29356 0.29822 0.30906 0.32707 0.34012 Eigenvalues --- 0.34535 0.34586 0.34593 0.34767 0.35083 Eigenvalues --- 0.35450 0.35566 0.35573 0.35584 0.36053 Eigenvalues --- 0.42463 0.42590 0.46347 0.46599 0.47205 Eigenvalues --- 0.474991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.61479483D-03 EMin= 4.12559436D-03 Quartic linear search produced a step of -0.54288. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.991 Iteration 1 RMS(Cart)= 0.17369813 RMS(Int)= 0.01657433 Iteration 2 RMS(Cart)= 0.04477348 RMS(Int)= 0.00069487 Iteration 3 RMS(Cart)= 0.00093435 RMS(Int)= 0.00046662 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00046661 Iteration 1 RMS(Cart)= 0.00000534 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000343 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000394 Iteration 4 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000436 Iteration 5 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85464 -0.00456 0.00180 -0.01865 -0.01685 2.83779 R2 2.64230 0.00091 -0.00110 0.00146 0.00045 2.64275 R3 2.64744 -0.00204 0.00082 -0.00630 -0.00537 2.64207 R4 2.96725 -0.00603 -0.00750 -0.02565 -0.03315 2.93411 R5 3.85130 0.00261 -0.00172 0.01417 0.01245 3.86375 R6 2.05099 -0.00036 0.00117 -0.00133 -0.00016 2.05082 R7 2.89766 -0.00088 -0.00004 -0.00529 -0.00533 2.89233 R8 2.06061 -0.00125 0.00319 -0.00410 -0.00091 2.05970 R9 2.06435 -0.00008 -0.00011 0.00003 -0.00008 2.06427 R10 2.06461 -0.00043 0.00016 -0.00145 -0.00129 2.06332 R11 2.06372 0.00033 -0.00114 0.00170 0.00056 2.06428 R12 2.04383 0.00446 -0.00113 0.01730 0.01618 2.06000 R13 2.62880 -0.00119 0.00019 -0.00179 -0.00161 2.62719 R14 2.04937 0.00004 -0.00001 0.00013 0.00012 2.04949 R15 2.62242 0.00160 -0.00019 0.00380 0.00350 2.62591 R16 2.04752 -0.00000 0.00001 -0.00001 -0.00000 2.04752 R17 2.63070 -0.00017 -0.00027 0.00106 0.00070 2.63140 R18 2.04740 -0.00001 0.00000 -0.00003 -0.00003 2.04737 R19 2.62259 0.00059 0.00025 0.00040 0.00067 2.62325 R20 2.04766 -0.00000 0.00003 -0.00007 -0.00004 2.04763 R21 2.03916 0.00071 -0.00116 0.00584 0.00468 2.04384 A1 2.04420 0.00215 -0.00059 0.01933 0.01779 2.06200 A2 2.18206 -0.00349 0.00273 -0.02661 -0.02477 2.15729 A3 2.05453 0.00146 -0.00089 0.01047 0.00912 2.06365 A4 2.17360 -0.00914 0.00994 -0.06965 -0.05940 2.11420 A5 1.83399 0.00527 0.01215 0.04395 0.05756 1.89155 A6 1.87633 0.00224 -0.01037 0.00812 -0.00335 1.87298 A7 1.88366 0.00264 0.01363 0.01893 0.03398 1.91764 A8 1.87237 0.00297 -0.01641 0.02324 0.00561 1.87798 A9 1.78728 -0.00327 -0.01476 -0.01730 -0.03224 1.75503 A10 2.13007 -0.01003 0.01149 -0.07427 -0.06277 2.06729 A11 1.84787 0.00536 -0.00160 0.05362 0.05301 1.90088 A12 1.84942 0.00179 0.00180 -0.00368 -0.00294 1.84647 A13 1.86559 0.00309 0.00368 0.03458 0.03930 1.90489 A14 1.88310 0.00305 -0.00642 0.01114 0.00352 1.88662 A15 1.87512 -0.00296 -0.01238 -0.01810 -0.03048 1.84464 A16 1.89931 -0.00127 0.00403 -0.01143 -0.00743 1.89189 A17 1.95456 0.00110 -0.00303 0.00947 0.00643 1.96099 A18 1.97458 -0.00033 0.00065 -0.00589 -0.00527 1.96930 A19 1.88711 -0.00031 -0.00245 -0.00347 -0.00591 1.88120 A20 1.87259 0.00043 -0.00397 0.00496 0.00095 1.87353 A21 1.87214 0.00037 0.00452 0.00644 0.01095 1.88309 A22 2.12047 -0.00078 0.00058 -0.00659 -0.00579 2.11468 A23 2.08054 0.00048 -0.00097 0.00455 0.00350 2.08404 A24 2.08209 0.00030 0.00041 0.00205 0.00237 2.08446 A25 2.09354 -0.00008 0.00010 -0.00004 0.00004 2.09359 A26 2.09057 -0.00009 0.00036 -0.00102 -0.00065 2.08992 A27 2.09907 0.00018 -0.00046 0.00106 0.00061 2.09968 A28 2.08376 -0.00000 -0.00014 0.00177 0.00150 2.08526 A29 2.10049 0.00006 0.00000 -0.00055 -0.00052 2.09997 A30 2.09890 -0.00006 0.00010 -0.00115 -0.00103 2.09788 A31 2.10287 0.00000 -0.00031 -0.00030 -0.00059 2.10227 A32 2.09366 0.00016 -0.00053 0.00159 0.00104 2.09470 A33 2.08665 -0.00016 0.00081 -0.00128 -0.00048 2.08618 A34 2.11087 -0.00058 0.00055 -0.00490 -0.00421 2.10666 A35 2.09663 0.00034 0.00100 -0.00130 -0.00052 2.09612 A36 2.07567 0.00024 -0.00204 0.00614 0.00392 2.07959 D1 2.39445 -0.00176 -0.13757 -0.08429 -0.22153 2.17292 D2 -1.70849 0.00011 -0.09489 -0.06786 -0.16330 -1.87179 D3 0.18618 -0.00045 -0.11048 -0.06545 -0.17643 0.00975 D4 -0.67095 -0.00379 -0.18724 -0.13563 -0.32206 -0.99301 D5 1.50930 -0.00192 -0.14457 -0.11920 -0.26383 1.24546 D6 -2.87921 -0.00248 -0.16015 -0.11679 -0.27697 3.12700 D7 -3.09813 -0.00081 -0.01252 -0.03017 -0.04413 3.14092 D8 0.05731 -0.00104 -0.02391 -0.03109 -0.05621 0.00110 D9 -0.02702 0.00083 0.03339 0.01560 0.04936 0.02234 D10 3.12842 0.00061 0.02200 0.01468 0.03728 -3.11748 D11 3.08976 0.00130 0.02084 0.03639 0.05617 -3.13726 D12 -0.05627 0.00034 -0.00187 0.01946 0.01685 -0.03943 D13 0.02478 -0.00076 -0.02910 -0.01556 -0.04480 -0.02002 D14 -3.12125 -0.00172 -0.05181 -0.03249 -0.08412 3.07781 D15 -0.00000 0.00016 0.00000 0.00000 0.00001 0.00000 D16 2.13455 0.00204 0.01231 0.04299 0.05478 2.18933 D17 -2.16045 0.00184 -0.00155 0.04449 0.04238 -2.11808 D18 -2.15867 -0.00265 -0.04299 -0.02579 -0.06818 -2.22686 D19 -0.02412 -0.00077 -0.03068 0.01720 -0.01341 -0.03753 D20 1.96406 -0.00097 -0.04454 0.01870 -0.02581 1.93825 D21 2.20994 -0.00144 -0.02450 -0.02506 -0.04910 2.16083 D22 -1.93870 0.00044 -0.01220 0.01793 0.00567 -1.93303 D23 0.04949 0.00024 -0.02606 0.01944 -0.00674 0.04275 D24 3.06248 0.00246 0.03291 0.09007 0.12273 -3.09797 D25 -1.13546 0.00192 0.03061 0.08412 0.11447 -1.02099 D26 0.98289 0.00299 0.03475 0.09532 0.12980 1.11269 D27 0.93624 -0.00040 0.02282 0.03863 0.06159 0.99783 D28 3.02149 -0.00094 0.02053 0.03268 0.05333 3.07482 D29 -1.14335 0.00013 0.02466 0.04387 0.06865 -1.07469 D30 -1.07584 -0.00001 0.03840 0.03685 0.07540 -1.00044 D31 1.00941 -0.00054 0.03611 0.03090 0.06714 1.07654 D32 3.12776 0.00052 0.04024 0.04210 0.08247 -3.07296 D33 0.01203 -0.00030 -0.01530 -0.00395 -0.01941 -0.00738 D34 -3.13020 -0.00032 -0.01174 -0.00440 -0.01609 3.13689 D35 3.13976 -0.00007 -0.00389 -0.00301 -0.00732 3.13244 D36 -0.00247 -0.00009 -0.00034 -0.00346 -0.00400 -0.00647 D37 0.00591 -0.00037 -0.00798 -0.00835 -0.01618 -0.01027 D38 3.13894 0.00011 0.00534 0.00062 0.00610 -3.13815 D39 -3.13505 -0.00035 -0.01156 -0.00789 -0.01952 3.12862 D40 -0.00201 0.00013 0.00177 0.00108 0.00276 0.00075 D41 -0.00800 0.00044 0.01210 0.00831 0.02053 0.01253 D42 3.13113 0.00066 0.01940 0.01244 0.03173 -3.12032 D43 -3.14105 -0.00004 -0.00122 -0.00065 -0.00172 3.14042 D44 -0.00191 0.00018 0.00609 0.00347 0.00948 0.00757 D45 -0.00773 0.00015 0.00691 0.00398 0.01061 0.00287 D46 3.13825 0.00110 0.02927 0.02073 0.04957 -3.09537 D47 3.13631 -0.00007 -0.00038 -0.00014 -0.00054 3.13577 D48 -0.00090 0.00087 0.02198 0.01661 0.03842 0.03753 Item Value Threshold Converged? Maximum Force 0.010032 0.000450 NO RMS Force 0.002195 0.000300 NO Maximum Displacement 0.666755 0.001800 NO RMS Displacement 0.200114 0.001200 NO Predicted change in Energy=-4.237581D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029875 0.037057 -0.080805 2 6 0 0.057484 0.047150 1.420603 3 6 0 1.399908 -0.002175 2.199207 4 6 0 2.704206 -0.061723 1.400542 5 1 0 3.535951 -0.135850 2.104010 6 1 0 2.747560 -0.930568 0.739859 7 1 0 2.869884 0.828820 0.794061 8 6 0 -0.721703 -0.954003 -0.720092 9 6 0 -0.791765 -1.021433 -2.106935 10 6 0 -0.114401 -0.088008 -2.882056 11 6 0 0.620599 0.916741 -2.258162 12 6 0 0.691047 0.980269 -0.873241 13 1 0 1.231956 1.794268 -0.410010 14 1 0 1.135973 1.660843 -2.853810 15 1 0 -0.167501 -0.133087 -3.963237 16 1 0 -1.377479 -1.801658 -2.578271 17 1 0 -1.260640 -1.681721 -0.123261 18 1 0 1.440415 0.842113 2.887339 19 1 0 1.346229 -0.893644 2.828225 20 35 0 -1.068290 1.623293 2.075460 21 1 0 -0.549749 -0.785657 1.760402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501696 0.000000 3 C 2.660260 1.552662 0.000000 4 C 3.058789 2.649037 1.530557 0.000000 5 H 4.134716 3.549685 2.142337 1.091861 0.000000 6 H 2.999266 2.942083 2.192664 1.092371 1.764666 7 H 3.075374 2.985491 2.196775 1.090108 1.757896 8 C 1.398484 2.488376 3.732227 4.126755 5.174220 9 C 2.429135 3.782409 4.938135 5.044329 6.102904 10 C 2.807750 4.308211 5.302804 5.126976 6.179661 11 C 2.421503 3.821858 4.617344 4.322606 5.351240 12 C 1.398124 2.556136 3.302668 3.210708 4.266523 13 H 2.154336 2.789793 3.172291 2.981664 3.918423 14 H 3.398483 4.694438 5.326188 4.850371 5.793788 15 H 3.891167 5.391552 6.360002 6.084564 7.108238 16 H 3.405709 4.633379 5.811740 5.959739 6.988596 17 H 2.149752 2.666451 3.910658 4.546028 5.509785 18 H 3.383433 2.166975 1.089949 2.150500 2.441574 19 H 3.325876 2.127759 1.092365 2.138802 2.427678 20 Br 2.893370 2.044610 2.957949 4.186469 4.928939 21 H 2.098301 1.085248 2.146522 3.352880 4.151296 6 7 8 9 10 6 H 0.000000 7 H 1.764468 0.000000 8 C 3.764013 4.286096 0.000000 9 C 4.543050 5.024628 1.390248 0.000000 10 C 4.692439 4.822900 2.406834 1.389574 0.000000 11 C 4.113956 3.792502 2.768955 2.402948 1.392476 12 C 3.237689 2.747756 2.400151 2.779846 2.413566 13 H 3.323249 2.250485 3.386137 3.860463 3.386244 14 H 4.714560 4.123794 3.852419 3.386532 2.150049 15 H 5.590408 5.725631 3.391022 2.150516 1.083423 16 H 5.365140 6.027614 2.145085 1.083499 2.150406 17 H 4.168317 4.919911 1.084543 2.142612 3.385961 18 H 3.076150 2.534831 4.573221 5.779118 6.047189 19 H 2.515226 3.070217 4.107377 5.379884 5.948932 20 Br 4.781919 4.216917 3.818074 4.956155 5.330611 21 H 3.454671 3.903107 2.492140 3.882069 4.714728 11 12 13 14 15 11 C 0.000000 12 C 1.388166 0.000000 13 H 2.135293 1.081554 0.000000 14 H 1.083557 2.140980 2.449322 0.000000 15 H 2.151865 3.394811 4.277686 2.479527 0.000000 16 H 3.388875 3.863295 4.943803 4.287455 2.483205 17 H 3.853423 3.384929 4.286929 4.936840 4.282364 18 H 5.210935 3.837004 3.438395 5.807219 7.103999 19 H 5.447510 4.200198 4.209999 6.233389 6.999556 20 Br 4.704449 3.493363 3.390859 5.399805 6.353122 21 H 4.518488 3.405018 3.813289 5.487985 5.773388 16 17 18 19 20 16 H 0.000000 17 H 2.460714 0.000000 18 H 6.693500 4.767510 0.000000 19 H 6.121542 4.015981 1.739316 0.000000 20 Br 5.786458 3.974229 2.750090 3.568128 0.000000 21 H 4.532271 2.203743 2.807201 2.178679 2.484188 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3588257 0.6018054 0.4990967 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 741.8169522770 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.06D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.010377 0.003847 0.057608 Rot= 0.999994 -0.001076 0.002827 -0.001956 Ang= -0.41 deg. B after Tr= 0.024866 0.128836 0.038703 Rot= 0.999775 0.013151 0.001204 0.016619 Ang= 2.43 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82551140 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013755 -0.000040459 0.000488949 2 6 -0.001754900 -0.003021367 -0.000720657 3 6 -0.000289249 0.002646666 -0.000341836 4 6 -0.000257374 -0.000234495 -0.000538762 5 1 0.000747244 -0.000554845 -0.000108658 6 1 -0.000581267 0.000619011 -0.000073680 7 1 -0.000212466 -0.000257971 0.000352212 8 6 0.001423219 -0.000401842 0.000276056 9 6 0.000547983 -0.000165254 -0.000474248 10 6 -0.000349106 0.000009065 0.000198885 11 6 0.000337932 0.000154275 0.000017821 12 6 -0.001144867 0.000934502 -0.000309455 13 1 0.000422131 0.000062803 0.000764369 14 1 0.000006015 -0.000046540 -0.000116548 15 1 -0.000000150 -0.000034503 0.000019377 16 1 -0.000056822 0.000100723 -0.000094608 17 1 0.000104209 0.000058240 0.000086026 18 1 0.000637716 -0.000039145 -0.000503722 19 1 0.000428772 -0.000180546 0.001061281 20 35 0.001918819 -0.001160645 -0.000310574 21 1 -0.001941595 0.001552327 0.000327772 ------------------------------------------------------------------- Cartesian Forces: Max 0.003021367 RMS 0.000817136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004317088 RMS 0.000862088 Search for a local minimum. Step number 4 out of a maximum of 115 on scan point 1 out of 61 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 DE= -4.45D-03 DEPred=-4.24D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 2.5227D-01 6.8561D-01 Trust test= 1.05D+00 RLast= 2.29D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00408 0.00539 0.01430 0.01696 0.02143 Eigenvalues --- 0.02175 0.02197 0.02202 0.02209 0.02212 Eigenvalues --- 0.02221 0.02224 0.04116 0.04805 0.05287 Eigenvalues --- 0.05752 0.05796 0.09338 0.11647 0.12348 Eigenvalues --- 0.12966 0.15989 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16041 0.16197 0.19497 Eigenvalues --- 0.21988 0.21999 0.22499 0.23414 0.24447 Eigenvalues --- 0.25584 0.29716 0.30311 0.32398 0.33906 Eigenvalues --- 0.34508 0.34576 0.34700 0.34964 0.35080 Eigenvalues --- 0.35450 0.35566 0.35573 0.35584 0.35831 Eigenvalues --- 0.42451 0.42587 0.46375 0.46619 0.47151 Eigenvalues --- 0.474891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.81555313D-03 EMin= 4.07949170D-03 Quartic linear search produced a step of 0.10325. Iteration 1 RMS(Cart)= 0.13516755 RMS(Int)= 0.00428193 Iteration 2 RMS(Cart)= 0.00684309 RMS(Int)= 0.00012072 Iteration 3 RMS(Cart)= 0.00001192 RMS(Int)= 0.00012052 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012052 Iteration 1 RMS(Cart)= 0.00001814 RMS(Int)= 0.00001008 Iteration 2 RMS(Cart)= 0.00001179 RMS(Int)= 0.00001116 Iteration 3 RMS(Cart)= 0.00000767 RMS(Int)= 0.00001282 Iteration 4 RMS(Cart)= 0.00000498 RMS(Int)= 0.00001417 Iteration 5 RMS(Cart)= 0.00000324 RMS(Int)= 0.00001512 Iteration 6 RMS(Cart)= 0.00000210 RMS(Int)= 0.00001577 Iteration 7 RMS(Cart)= 0.00000137 RMS(Int)= 0.00001621 Iteration 8 RMS(Cart)= 0.00000089 RMS(Int)= 0.00001649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83779 -0.00088 -0.00208 -0.00017 -0.00225 2.83555 R2 2.64275 -0.00069 0.00026 -0.00414 -0.00388 2.63887 R3 2.64207 0.00012 -0.00071 0.00164 0.00094 2.64301 R4 2.93411 0.00027 -0.00200 -0.01349 -0.01548 2.91862 R5 3.86375 -0.00205 0.00161 -0.02757 -0.02595 3.83780 R6 2.05082 -0.00000 -0.00024 0.00214 0.00190 2.05272 R7 2.89233 -0.00005 -0.00054 -0.00131 -0.00186 2.89048 R8 2.05970 -0.00033 -0.00070 0.00520 0.00450 2.06420 R9 2.06427 0.00074 0.00001 0.00234 0.00235 2.06662 R10 2.06332 0.00054 -0.00016 0.00209 0.00192 2.06524 R11 2.06428 -0.00047 0.00027 -0.00328 -0.00300 2.06128 R12 2.06000 -0.00044 0.00188 -0.00302 -0.00114 2.05886 R13 2.62719 0.00050 -0.00020 0.00242 0.00221 2.62940 R14 2.04949 -0.00004 0.00001 -0.00016 -0.00014 2.04935 R15 2.62591 -0.00006 0.00040 -0.00100 -0.00061 2.62530 R16 2.04752 -0.00000 -0.00000 0.00001 0.00001 2.04753 R17 2.63140 0.00009 0.00012 0.00052 0.00063 2.63203 R18 2.04737 -0.00002 -0.00000 -0.00005 -0.00005 2.04732 R19 2.62325 -0.00008 0.00002 -0.00046 -0.00044 2.62282 R20 2.04763 0.00004 -0.00001 0.00013 0.00012 2.04775 R21 2.04384 0.00059 0.00070 0.00172 0.00242 2.04627 A1 2.06200 0.00202 0.00195 0.01260 0.01449 2.07649 A2 2.15729 -0.00233 -0.00308 -0.01358 -0.01671 2.14058 A3 2.06365 0.00032 0.00111 0.00137 0.00245 2.06610 A4 2.11420 -0.00432 -0.00802 -0.03346 -0.04150 2.07270 A5 1.89155 0.00174 0.00363 0.00763 0.01072 1.90227 A6 1.87298 0.00170 0.00163 0.01844 0.02042 1.89340 A7 1.91764 0.00011 0.00092 -0.00216 -0.00151 1.91613 A8 1.87798 0.00223 0.00370 0.02014 0.02415 1.90213 A9 1.75503 -0.00084 -0.00052 -0.00495 -0.00564 1.74940 A10 2.06729 -0.00292 -0.00867 -0.01477 -0.02377 2.04352 A11 1.90088 0.00147 0.00578 -0.01905 -0.01368 1.88720 A12 1.84647 0.00108 -0.00065 0.03441 0.03382 1.88029 A13 1.90489 0.00055 0.00336 -0.01131 -0.00838 1.89651 A14 1.88662 0.00051 0.00159 0.01580 0.01731 1.90393 A15 1.84464 -0.00050 -0.00079 -0.00187 -0.00251 1.84213 A16 1.89189 0.00107 -0.00153 0.02312 0.02164 1.91353 A17 1.96099 -0.00063 0.00124 -0.01391 -0.01273 1.94825 A18 1.96930 -0.00036 -0.00067 -0.00974 -0.01050 1.95881 A19 1.88120 -0.00013 -0.00015 0.00126 0.00118 1.88238 A20 1.87353 -0.00010 0.00085 0.00148 0.00236 1.87589 A21 1.88309 0.00018 0.00027 -0.00122 -0.00113 1.88196 A22 2.11468 -0.00033 -0.00071 -0.00193 -0.00263 2.11205 A23 2.08404 0.00003 0.00054 -0.00087 -0.00034 2.08370 A24 2.08446 0.00030 0.00017 0.00281 0.00296 2.08742 A25 2.09359 0.00007 -0.00001 0.00068 0.00066 2.09425 A26 2.08992 0.00007 -0.00013 0.00117 0.00103 2.09094 A27 2.09968 -0.00015 0.00015 -0.00187 -0.00172 2.09796 A28 2.08526 0.00016 0.00018 0.00141 0.00158 2.08684 A29 2.09997 -0.00011 -0.00005 -0.00108 -0.00113 2.09884 A30 2.09788 -0.00005 -0.00013 -0.00029 -0.00042 2.09746 A31 2.10227 -0.00035 -0.00000 -0.00271 -0.00271 2.09956 A32 2.09470 0.00006 0.00021 -0.00058 -0.00037 2.09433 A33 2.08618 0.00029 -0.00020 0.00328 0.00308 2.08926 A34 2.10666 0.00013 -0.00054 0.00111 0.00058 2.10725 A35 2.09612 -0.00064 -0.00024 -0.00498 -0.00523 2.09089 A36 2.07959 0.00052 0.00079 0.00403 0.00481 2.08440 D1 2.17292 -0.00001 0.00329 -0.17701 -0.17369 1.99924 D2 -1.87179 -0.00193 0.00119 -0.20240 -0.20131 -2.07310 D3 0.00975 -0.00137 0.00280 -0.19645 -0.19355 -0.18380 D4 -0.99301 0.00028 0.00236 -0.15794 -0.15558 -1.14858 D5 1.24546 -0.00164 0.00025 -0.18333 -0.18320 1.06227 D6 3.12700 -0.00108 0.00186 -0.17738 -0.17544 2.95157 D7 3.14092 0.00018 -0.00218 0.02510 0.02306 -3.11920 D8 0.00110 0.00012 -0.00126 0.01539 0.01426 0.01536 D9 0.02234 -0.00005 -0.00125 0.00729 0.00601 0.02835 D10 -3.11748 -0.00011 -0.00034 -0.00241 -0.00278 -3.12027 D11 -3.13726 -0.00023 0.00184 -0.02273 -0.02076 3.12517 D12 -0.03943 -0.00003 0.00209 -0.01820 -0.01601 -0.05544 D13 -0.02002 0.00008 0.00091 -0.00350 -0.00259 -0.02262 D14 3.07781 0.00028 0.00117 0.00103 0.00215 3.07996 D15 0.00000 -0.00110 0.00000 0.00000 -0.00000 0.00000 D16 2.18933 -0.00135 0.00332 -0.04498 -0.04142 2.14791 D17 -2.11808 -0.00072 0.00467 -0.03879 -0.03404 -2.15212 D18 -2.22686 0.00017 0.00114 0.02170 0.02261 -2.20425 D19 -0.03753 -0.00007 0.00445 -0.02328 -0.01881 -0.05634 D20 1.93825 0.00055 0.00581 -0.01708 -0.01144 1.92681 D21 2.16083 0.00000 -0.00041 0.01858 0.01797 2.17880 D22 -1.93303 -0.00025 0.00291 -0.02640 -0.02345 -1.95648 D23 0.04275 0.00038 0.00426 -0.02021 -0.01607 0.02668 D24 -3.09797 0.00044 0.00641 -0.00901 -0.00249 -3.10046 D25 -1.02099 0.00060 0.00600 -0.00077 0.00526 -1.01573 D26 1.11269 0.00008 0.00679 -0.02023 -0.01329 1.09940 D27 0.99783 0.00025 0.00202 0.03982 0.04177 1.03960 D28 3.07482 0.00040 0.00160 0.04806 0.04952 3.12433 D29 -1.07469 -0.00011 0.00240 0.02860 0.03097 -1.04372 D30 -1.00044 0.00028 0.00048 0.03949 0.03997 -0.96047 D31 1.07654 0.00044 0.00006 0.04773 0.04772 1.12426 D32 -3.07296 -0.00008 0.00086 0.02827 0.02917 -3.04379 D33 -0.00738 -0.00006 0.00091 -0.00932 -0.00838 -0.01576 D34 3.13689 0.00004 0.00057 -0.00202 -0.00143 3.13546 D35 3.13244 -0.00000 -0.00002 0.00039 0.00043 3.13287 D36 -0.00647 0.00010 -0.00035 0.00769 0.00738 0.00091 D37 -0.01027 0.00014 -0.00015 0.00730 0.00715 -0.00312 D38 -3.13815 0.00002 -0.00039 0.00374 0.00335 -3.13480 D39 3.12862 0.00004 0.00018 -0.00004 0.00017 3.12880 D40 0.00075 -0.00008 -0.00005 -0.00360 -0.00363 -0.00288 D41 0.01253 -0.00011 -0.00018 -0.00358 -0.00377 0.00875 D42 -3.12032 -0.00014 -0.00041 -0.00283 -0.00324 -3.12357 D43 3.14042 0.00001 0.00005 -0.00003 0.00002 3.14044 D44 0.00757 -0.00003 -0.00018 0.00072 0.00055 0.00812 D45 0.00287 -0.00000 -0.00022 0.00169 0.00149 0.00436 D46 -3.09537 -0.00018 -0.00045 -0.00257 -0.00299 -3.09836 D47 3.13577 0.00003 0.00002 0.00093 0.00094 3.13671 D48 0.03753 -0.00014 -0.00021 -0.00334 -0.00354 0.03399 Item Value Threshold Converged? Maximum Force 0.004313 0.000450 NO RMS Force 0.000847 0.000300 NO Maximum Displacement 0.453114 0.001800 NO RMS Displacement 0.135508 0.001200 NO Predicted change in Energy=-1.063318D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007716 0.076421 -0.048056 2 6 0 0.024978 0.113067 1.451904 3 6 0 1.379256 -0.017599 2.182820 4 6 0 2.627376 -0.177678 1.313239 5 1 0 3.506141 -0.300854 1.951193 6 1 0 2.557630 -1.053855 0.667286 7 1 0 2.802314 0.690999 0.679349 8 6 0 -0.626361 -0.988486 -0.691436 9 6 0 -0.644865 -1.078707 -2.079804 10 6 0 -0.042511 -0.090274 -2.848037 11 6 0 0.573976 0.988790 -2.219158 12 6 0 0.596471 1.072373 -0.833924 13 1 0 1.043976 1.937228 -0.360321 14 1 0 1.031319 1.772213 -2.811884 15 1 0 -0.059858 -0.153009 -3.929477 16 1 0 -1.137702 -1.916538 -2.558482 17 1 0 -1.105586 -1.759441 -0.098105 18 1 0 1.507556 0.860167 2.820194 19 1 0 1.308126 -0.868296 2.866366 20 35 0 -0.938428 1.785689 2.083285 21 1 0 -0.651965 -0.651184 1.822875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500506 0.000000 3 C 2.620452 1.544468 0.000000 4 C 2.963158 2.622258 1.529575 0.000000 5 H 4.047012 3.541062 2.158130 1.092880 0.000000 6 H 2.879462 2.896836 2.181567 1.090782 1.764965 7 H 2.952389 2.940144 2.188066 1.089504 1.759753 8 C 1.396431 2.496310 3.636821 3.906781 4.953171 9 C 2.426559 3.787080 4.836629 4.799183 5.838223 10 C 2.805389 4.305275 5.228406 4.944912 5.972427 11 C 2.422137 3.813788 4.586796 4.249109 5.258574 12 C 1.398621 2.543989 3.301747 3.208974 4.255445 13 H 2.152660 2.765878 3.225109 3.127425 4.051464 14 H 3.400326 4.684589 5.317100 4.833851 5.754064 15 H 3.888783 5.388622 6.280888 5.891341 6.878989 16 H 3.403838 4.642662 5.693943 5.673594 6.671798 17 H 2.147636 2.680856 3.796192 4.292887 5.253107 18 H 3.330260 2.151375 1.092328 2.145235 2.469307 19 H 3.328274 2.147148 1.093608 2.151645 2.447611 20 Br 2.891262 2.030877 2.938267 4.142794 4.911752 21 H 2.113047 1.086255 2.157973 3.352315 4.174811 6 7 8 9 10 6 H 0.000000 7 H 1.761968 0.000000 8 C 3.462398 4.056542 0.000000 9 C 4.219372 4.756872 1.391419 0.000000 10 C 4.477356 4.598464 2.408027 1.389249 0.000000 11 C 4.054484 3.668176 2.772068 2.404067 1.392811 12 C 3.258930 2.702071 2.400575 2.778539 2.411783 13 H 3.506238 2.392855 3.385183 3.860657 3.388208 14 H 4.735072 4.061300 3.855600 3.387223 2.150180 15 H 5.365910 5.490506 3.391733 2.149521 1.083397 16 H 4.980490 5.727698 2.146768 1.083504 2.149076 17 H 3.808258 4.677690 1.084468 2.145412 3.387975 18 H 3.066130 2.507636 4.505848 5.692287 5.952721 19 H 2.536069 3.073604 4.051499 5.321940 5.923170 20 Br 4.721280 4.142769 3.936052 5.061843 5.351621 21 H 3.434972 3.878292 2.536964 3.926032 4.743782 11 12 13 14 15 11 C 0.000000 12 C 1.387935 0.000000 13 H 2.139091 1.082837 0.000000 14 H 1.083623 2.142707 2.457143 0.000000 15 H 2.151892 3.393343 4.280936 2.479145 0.000000 16 H 3.389087 3.862000 4.944001 4.286694 2.480204 17 H 3.856496 3.384908 4.284243 4.939993 4.284108 18 H 5.126713 3.771961 3.389785 5.725289 7.002954 19 H 5.463542 4.238490 4.283952 6.268287 6.968966 20 Br 4.629625 3.372661 3.150254 5.276624 6.378381 21 H 4.531056 3.404088 3.787141 5.494295 5.804163 16 17 18 19 20 16 H 0.000000 17 H 2.465596 0.000000 18 H 6.605879 4.712466 0.000000 19 H 6.042339 3.925333 1.740542 0.000000 20 Br 5.940724 4.165856 2.717069 3.564247 0.000000 21 H 4.586213 2.263663 2.818219 2.231137 2.467433 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4192779 0.5950378 0.5059909 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 745.3931400191 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.97D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.043785 0.091931 0.033711 Rot= 0.999813 0.008047 -0.002902 0.017335 Ang= 2.22 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82644574 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001204821 0.001484274 -0.001815336 2 6 -0.004506605 -0.003598462 -0.000752666 3 6 0.004216670 0.006725145 0.004249098 4 6 0.000316005 -0.001674790 -0.000039330 5 1 -0.000705186 -0.000290734 0.000405895 6 1 0.000562646 -0.000260176 -0.000937869 7 1 0.000085243 -0.000088356 -0.000067994 8 6 0.001527266 -0.000583532 0.000956603 9 6 0.000037715 0.000325577 -0.000632487 10 6 -0.000052567 -0.000601552 -0.000023947 11 6 -0.000073176 0.000049386 0.000528679 12 6 -0.000497601 0.000328260 -0.000874440 13 1 0.000273944 -0.000264511 0.000303541 14 1 -0.000030201 0.000021507 0.000066331 15 1 -0.000061196 -0.000013221 -0.000023543 16 1 -0.000084246 0.000018944 0.000053202 17 1 -0.000204009 -0.000082529 -0.000043525 18 1 0.001170987 -0.001850285 -0.000055599 19 1 -0.000688833 -0.000317929 -0.000889775 20 35 -0.000065956 0.000421211 0.000484538 21 1 -0.000016080 0.000251772 -0.000891375 ------------------------------------------------------------------- Cartesian Forces: Max 0.006725145 RMS 0.001492788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005417831 RMS 0.000756553 Search for a local minimum. Step number 5 out of a maximum of 115 on scan point 1 out of 61 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 2 4 5 DE= -9.34D-04 DEPred=-1.06D-03 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 4.70D-01 DXNew= 4.2426D-01 1.4103D+00 Trust test= 8.79D-01 RLast= 4.70D-01 DXMaxT set to 4.24D-01 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00407 0.00535 0.01456 0.01734 0.02146 Eigenvalues --- 0.02178 0.02198 0.02201 0.02212 0.02214 Eigenvalues --- 0.02223 0.02235 0.04345 0.04864 0.05403 Eigenvalues --- 0.05657 0.05957 0.09042 0.11288 0.11974 Eigenvalues --- 0.13068 0.15942 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16010 0.16039 0.16544 0.18773 Eigenvalues --- 0.21993 0.22010 0.22419 0.23327 0.23638 Eigenvalues --- 0.25419 0.29712 0.31910 0.33696 0.34324 Eigenvalues --- 0.34562 0.34637 0.34893 0.35066 0.35447 Eigenvalues --- 0.35566 0.35573 0.35583 0.35635 0.37586 Eigenvalues --- 0.42441 0.42566 0.46394 0.46621 0.47191 Eigenvalues --- 0.474981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-4.42974065D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.24697 -0.24697 Iteration 1 RMS(Cart)= 0.04046211 RMS(Int)= 0.00060285 Iteration 2 RMS(Cart)= 0.00080314 RMS(Int)= 0.00004550 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00004550 Iteration 1 RMS(Cart)= 0.00000529 RMS(Int)= 0.00000290 Iteration 2 RMS(Cart)= 0.00000343 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000369 Iteration 4 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000408 Iteration 5 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83555 0.00149 -0.00056 0.00383 0.00327 2.83882 R2 2.63887 -0.00029 -0.00096 -0.00038 -0.00133 2.63755 R3 2.64301 -0.00011 0.00023 -0.00049 -0.00024 2.64277 R4 2.91862 0.00542 -0.00382 0.01671 0.01288 2.93151 R5 3.83780 0.00053 -0.00641 0.00649 0.00008 3.83788 R6 2.05272 -0.00047 0.00047 -0.00142 -0.00095 2.05177 R7 2.89048 0.00082 -0.00046 0.00263 0.00218 2.89265 R8 2.06420 -0.00138 0.00111 -0.00433 -0.00322 2.06098 R9 2.06662 -0.00026 0.00058 -0.00086 -0.00028 2.06634 R10 2.06524 -0.00030 0.00048 -0.00099 -0.00052 2.06473 R11 2.06128 0.00073 -0.00074 0.00218 0.00144 2.06272 R12 2.05886 -0.00002 -0.00028 0.00073 0.00045 2.05931 R13 2.62940 0.00036 0.00055 0.00050 0.00105 2.63045 R14 2.04935 0.00012 -0.00004 0.00036 0.00033 2.04967 R15 2.62530 -0.00040 -0.00015 -0.00059 -0.00076 2.62454 R16 2.04753 0.00000 0.00000 -0.00000 0.00000 2.04753 R17 2.63203 0.00035 0.00016 0.00062 0.00076 2.63280 R18 2.04732 0.00003 -0.00001 0.00007 0.00006 2.04738 R19 2.62282 -0.00031 -0.00011 -0.00052 -0.00063 2.62219 R20 2.04775 -0.00003 0.00003 -0.00009 -0.00006 2.04769 R21 2.04627 0.00003 0.00060 -0.00004 0.00056 2.04682 A1 2.07649 -0.00099 0.00358 -0.00378 -0.00033 2.07615 A2 2.14058 0.00089 -0.00413 0.00315 -0.00111 2.13947 A3 2.06610 0.00010 0.00061 0.00075 0.00127 2.06737 A4 2.07270 0.00077 -0.01025 0.00064 -0.00962 2.06308 A5 1.90227 0.00007 0.00265 0.00535 0.00787 1.91014 A6 1.89340 -0.00065 0.00504 -0.00882 -0.00370 1.88970 A7 1.91613 -0.00052 -0.00037 0.00055 0.00012 1.91625 A8 1.90213 0.00010 0.00596 -0.00012 0.00589 1.90802 A9 1.74940 0.00013 -0.00139 0.00259 0.00117 1.75056 A10 2.04352 0.00067 -0.00587 -0.00054 -0.00659 2.03693 A11 1.88720 0.00149 -0.00338 0.02413 0.02065 1.90784 A12 1.88029 -0.00141 0.00835 -0.01982 -0.01151 1.86878 A13 1.89651 -0.00058 -0.00207 0.00469 0.00246 1.89897 A14 1.90393 -0.00030 0.00427 -0.00931 -0.00516 1.89877 A15 1.84213 0.00009 -0.00062 0.00116 0.00066 1.84279 A16 1.91353 -0.00126 0.00534 -0.00885 -0.00349 1.91003 A17 1.94825 0.00129 -0.00315 0.00914 0.00598 1.95423 A18 1.95881 0.00017 -0.00259 0.00047 -0.00215 1.95666 A19 1.88238 -0.00005 0.00029 -0.00053 -0.00022 1.88216 A20 1.87589 0.00047 0.00058 0.00210 0.00269 1.87858 A21 1.88196 -0.00063 -0.00028 -0.00249 -0.00281 1.87915 A22 2.11205 -0.00001 -0.00065 -0.00010 -0.00074 2.11130 A23 2.08370 0.00014 -0.00008 0.00095 0.00085 2.08455 A24 2.08742 -0.00013 0.00073 -0.00080 -0.00009 2.08733 A25 2.09425 -0.00003 0.00016 0.00002 0.00018 2.09442 A26 2.09094 -0.00005 0.00025 -0.00048 -0.00022 2.09072 A27 2.09796 0.00008 -0.00043 0.00047 0.00005 2.09801 A28 2.08684 -0.00011 0.00039 -0.00038 -0.00001 2.08684 A29 2.09884 0.00001 -0.00028 -0.00003 -0.00030 2.09854 A30 2.09746 0.00009 -0.00010 0.00041 0.00032 2.09778 A31 2.09956 0.00013 -0.00067 0.00066 -0.00001 2.09955 A32 2.09433 -0.00001 -0.00009 0.00013 0.00004 2.09437 A33 2.08926 -0.00012 0.00076 -0.00077 -0.00001 2.08925 A34 2.10725 -0.00008 0.00014 -0.00059 -0.00043 2.10681 A35 2.09089 -0.00027 -0.00129 -0.00141 -0.00273 2.08815 A36 2.08440 0.00036 0.00119 0.00231 0.00347 2.08787 D1 1.99924 -0.00053 -0.04290 -0.01954 -0.06240 1.93684 D2 -2.07310 -0.00057 -0.04972 -0.01320 -0.06292 -2.13602 D3 -0.18380 -0.00069 -0.04780 -0.01189 -0.05967 -0.24347 D4 -1.14858 -0.00023 -0.03842 0.00362 -0.03480 -1.18338 D5 1.06227 -0.00027 -0.04524 0.00996 -0.03532 1.02694 D6 2.95157 -0.00039 -0.04333 0.01127 -0.03207 2.91950 D7 -3.11920 0.00007 0.00570 0.00579 0.01153 -3.10767 D8 0.01536 0.00024 0.00352 0.01550 0.01907 0.03443 D9 0.02835 -0.00022 0.00148 -0.01638 -0.01491 0.01344 D10 -3.12027 -0.00005 -0.00069 -0.00667 -0.00737 -3.12764 D11 3.12517 -0.00013 -0.00513 -0.00950 -0.01459 3.11058 D12 -0.05544 0.00002 -0.00395 -0.00001 -0.00396 -0.05940 D13 -0.02262 0.00017 -0.00064 0.01351 0.01288 -0.00974 D14 3.07996 0.00031 0.00053 0.02300 0.02351 3.10347 D15 0.00000 -0.00080 -0.00000 0.00000 0.00000 0.00000 D16 2.14791 0.00013 -0.01023 0.02574 0.01561 2.16352 D17 -2.15212 0.00027 -0.00841 0.02910 0.02067 -2.13145 D18 -2.20425 -0.00106 0.00558 -0.00867 -0.00314 -2.20738 D19 -0.05634 -0.00013 -0.00465 0.01708 0.01247 -0.04387 D20 1.92681 0.00001 -0.00282 0.02044 0.01754 1.94435 D21 2.17880 -0.00101 0.00444 -0.01189 -0.00751 2.17130 D22 -1.95648 -0.00008 -0.00579 0.01385 0.00810 -1.94838 D23 0.02668 0.00006 -0.00397 0.01721 0.01317 0.03985 D24 -3.10046 0.00132 -0.00061 0.04359 0.04299 -3.05747 D25 -1.01573 0.00125 0.00130 0.04290 0.04420 -0.97153 D26 1.09940 0.00148 -0.00328 0.04658 0.04332 1.14272 D27 1.03960 -0.00068 0.01032 0.00778 0.01807 1.05767 D28 3.12433 -0.00076 0.01223 0.00709 0.01928 -3.13958 D29 -1.04372 -0.00053 0.00765 0.01076 0.01840 -1.02532 D30 -0.96047 -0.00032 0.00987 0.00883 0.01872 -0.94175 D31 1.12426 -0.00039 0.01178 0.00814 0.01992 1.14418 D32 -3.04379 -0.00017 0.00720 0.01182 0.01904 -3.02475 D33 -0.01576 0.00016 -0.00207 0.01007 0.00801 -0.00776 D34 3.13546 0.00014 -0.00035 0.00815 0.00780 -3.13993 D35 3.13287 -0.00001 0.00011 0.00033 0.00045 3.13333 D36 0.00091 -0.00003 0.00182 -0.00159 0.00024 0.00116 D37 -0.00312 -0.00004 0.00177 -0.00052 0.00125 -0.00187 D38 -3.13480 -0.00002 0.00083 -0.00148 -0.00066 -3.13546 D39 3.12880 -0.00003 0.00004 0.00140 0.00146 3.13025 D40 -0.00288 -0.00000 -0.00090 0.00044 -0.00045 -0.00333 D41 0.00875 -0.00001 -0.00093 -0.00229 -0.00323 0.00553 D42 -3.12357 -0.00005 -0.00080 -0.00539 -0.00619 -3.12976 D43 3.14044 -0.00003 0.00001 -0.00133 -0.00133 3.13911 D44 0.00812 -0.00007 0.00014 -0.00443 -0.00429 0.00383 D45 0.00436 -0.00006 0.00037 -0.00436 -0.00398 0.00038 D46 -3.09836 -0.00019 -0.00074 -0.01373 -0.01447 -3.11283 D47 3.13671 -0.00002 0.00023 -0.00127 -0.00103 3.13568 D48 0.03399 -0.00015 -0.00087 -0.01064 -0.01152 0.02247 Item Value Threshold Converged? Maximum Force 0.005418 0.000450 NO RMS Force 0.000748 0.000300 NO Maximum Displacement 0.157894 0.001800 NO RMS Displacement 0.040621 0.001200 NO Predicted change in Energy=-2.268465D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007596 0.098427 -0.041933 2 6 0 0.011358 0.141344 1.459572 3 6 0 1.376142 -0.014585 2.180363 4 6 0 2.607035 -0.201778 1.289865 5 1 0 3.483999 -0.384408 1.915459 6 1 0 2.496199 -1.051123 0.613259 7 1 0 2.812176 0.679857 0.683093 8 6 0 -0.596733 -0.994626 -0.679282 9 6 0 -0.602081 -1.096908 -2.067483 10 6 0 -0.023586 -0.097916 -2.839661 11 6 0 0.557583 1.003760 -2.215480 12 6 0 0.565154 1.100750 -0.831292 13 1 0 0.996008 1.974621 -0.358124 14 1 0 1.001156 1.792568 -2.811458 15 1 0 -0.030616 -0.170851 -3.920608 16 1 0 -1.066246 -1.953068 -2.542376 17 1 0 -1.057200 -1.774843 -0.082895 18 1 0 1.540571 0.844963 2.831206 19 1 0 1.290017 -0.876317 2.847936 20 35 0 -0.915094 1.831623 2.099316 21 1 0 -0.678687 -0.610462 1.830350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502237 0.000000 3 C 2.620325 1.551286 0.000000 4 C 2.949594 2.623752 1.530727 0.000000 5 H 4.031842 3.541679 2.156387 1.092606 0.000000 6 H 2.831913 2.883168 2.187407 1.091544 1.765215 7 H 2.968980 2.955926 2.187753 1.089741 1.761457 8 C 1.395729 2.496977 3.609748 3.843212 4.874158 9 C 2.425921 3.788098 4.809260 4.729849 5.750438 10 C 2.804655 4.306026 5.212180 4.897340 5.915775 11 C 2.421439 3.814201 4.585903 4.235685 5.249341 12 C 1.398492 2.544642 3.312361 3.219497 4.274341 13 H 2.151117 2.763052 3.247362 3.169856 4.113915 14 H 3.399701 4.684863 5.322095 4.834989 5.766063 15 H 3.888079 5.389393 6.263005 5.840136 6.815996 16 H 3.403173 4.643638 5.659261 5.589820 6.560314 17 H 2.147670 2.681938 3.760584 4.217301 5.152594 18 H 3.347994 2.171394 1.090622 2.146799 2.475249 19 H 3.314403 2.144332 1.093459 2.148749 2.434142 20 Br 2.900426 2.030918 2.943606 4.146724 4.929160 21 H 2.111475 1.085749 2.167926 3.354865 4.169689 6 7 8 9 10 6 H 0.000000 7 H 1.760968 0.000000 8 C 3.352623 4.034925 0.000000 9 C 4.097293 4.730720 1.391974 0.000000 10 C 4.379563 4.588711 2.408282 1.388848 0.000000 11 C 3.997817 3.686439 2.772345 2.404066 1.393216 12 C 3.232060 2.742192 2.400768 2.778544 2.411838 13 H 3.514154 2.461506 3.384729 3.861358 3.390134 14 H 4.695787 4.090209 3.855889 3.387173 2.150541 15 H 5.264562 5.477155 3.391944 2.149006 1.083428 16 H 4.843815 5.690176 2.147132 1.083505 2.148745 17 H 3.692566 4.645897 1.084641 2.146001 3.388244 18 H 3.070449 2.501726 4.502852 5.688495 5.957713 19 H 2.545430 3.070048 4.001885 5.271625 5.888991 20 Br 4.706963 4.150277 3.976134 5.102596 5.376932 21 H 3.428614 3.894516 2.540186 3.928816 4.743507 11 12 13 14 15 11 C 0.000000 12 C 1.387603 0.000000 13 H 2.141159 1.083132 0.000000 14 H 1.083589 2.142375 2.460085 0.000000 15 H 2.152475 3.393491 4.283491 2.479875 0.000000 16 H 3.389176 3.862005 4.944754 4.286764 2.479586 17 H 3.856952 3.385434 4.283678 4.940477 4.284239 18 H 5.143980 3.798783 3.427025 5.747050 7.006247 19 H 5.450627 4.239214 4.300361 6.263795 6.932167 20 Br 4.633746 3.363595 3.116372 5.271551 6.405598 21 H 4.528004 3.399959 3.778449 5.490247 5.804030 16 17 18 19 20 16 H 0.000000 17 H 2.465947 0.000000 18 H 6.595442 4.701466 0.000000 19 H 5.980537 3.860899 1.739501 0.000000 20 Br 5.990997 4.217681 2.745806 3.571538 0.000000 21 H 4.590591 2.271466 2.836386 2.232030 2.468200 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4347094 0.5900778 0.5040804 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 744.8723527316 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.99D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.004586 0.029452 0.017764 Rot= 0.999992 0.002116 -0.000980 0.003358 Ang= 0.47 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82671365 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000523915 0.001402132 -0.000958539 2 6 -0.002347989 -0.001500518 -0.000229033 3 6 0.002078571 0.002211333 0.001512324 4 6 0.000123889 -0.001098341 -0.000025750 5 1 -0.000294648 -0.000000577 0.000255100 6 1 0.000189376 0.000002073 -0.000095351 7 1 0.000199277 0.000054537 -0.000108890 8 6 0.000095340 -0.000110444 0.000674082 9 6 0.000024038 0.000108961 -0.000265991 10 6 0.000027116 -0.000261296 -0.000017585 11 6 -0.000029913 -0.000023723 0.000230833 12 6 -0.000382854 0.000173468 -0.000361670 13 1 -0.000157965 -0.000066158 -0.000020999 14 1 -0.000021683 0.000026543 0.000020607 15 1 -0.000045625 0.000037274 -0.000001416 16 1 0.000013655 -0.000046277 0.000058762 17 1 -0.000126740 -0.000052617 -0.000092560 18 1 -0.000209714 -0.000413314 -0.000365818 19 1 -0.000414151 -0.000232900 -0.000269117 20 35 0.000403422 -0.000200444 0.000071904 21 1 0.000352682 -0.000009710 -0.000010891 ------------------------------------------------------------------- Cartesian Forces: Max 0.002347989 RMS 0.000642238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001838042 RMS 0.000407311 Search for a local minimum. Step number 6 out of a maximum of 115 on scan point 1 out of 61 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 4 5 6 DE= -2.68D-04 DEPred=-2.27D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 7.1352D-01 4.9817D-01 Trust test= 1.18D+00 RLast= 1.66D-01 DXMaxT set to 4.98D-01 ITU= 1 1 1 -1 0 0 Eigenvalues --- 0.00394 0.00440 0.01459 0.01779 0.02153 Eigenvalues --- 0.02177 0.02198 0.02201 0.02212 0.02214 Eigenvalues --- 0.02224 0.02270 0.04328 0.04861 0.05399 Eigenvalues --- 0.05665 0.05931 0.09234 0.11611 0.11798 Eigenvalues --- 0.13198 0.15933 0.15999 0.15999 0.16000 Eigenvalues --- 0.16002 0.16028 0.16071 0.16227 0.18613 Eigenvalues --- 0.21998 0.22013 0.22465 0.23507 0.24194 Eigenvalues --- 0.27312 0.29711 0.31336 0.33229 0.33805 Eigenvalues --- 0.34561 0.34610 0.34853 0.35033 0.35069 Eigenvalues --- 0.35450 0.35566 0.35573 0.35584 0.36012 Eigenvalues --- 0.42443 0.42567 0.46379 0.46620 0.47119 Eigenvalues --- 0.474821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.07001650D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.18617 -0.02826 -0.15791 Iteration 1 RMS(Cart)= 0.02850575 RMS(Int)= 0.00020180 Iteration 2 RMS(Cart)= 0.00032483 RMS(Int)= 0.00002297 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002297 Iteration 1 RMS(Cart)= 0.00000503 RMS(Int)= 0.00000276 Iteration 2 RMS(Cart)= 0.00000327 RMS(Int)= 0.00000305 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000351 Iteration 4 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000388 Iteration 5 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83882 0.00070 0.00025 0.00227 0.00253 2.84134 R2 2.63755 -0.00003 -0.00086 0.00013 -0.00072 2.63682 R3 2.64277 -0.00010 0.00010 -0.00039 -0.00028 2.64249 R4 2.93151 0.00184 -0.00005 0.00537 0.00533 2.93683 R5 3.83788 -0.00033 -0.00408 -0.00090 -0.00498 3.83290 R6 2.05177 -0.00022 0.00012 -0.00066 -0.00054 2.05123 R7 2.89265 0.00029 0.00011 0.00080 0.00091 2.89356 R8 2.06098 -0.00058 0.00011 -0.00158 -0.00147 2.05951 R9 2.06634 0.00005 0.00032 -0.00012 0.00020 2.06654 R10 2.06473 -0.00009 0.00021 -0.00052 -0.00031 2.06442 R11 2.06272 0.00004 -0.00021 0.00031 0.00010 2.06282 R12 2.05931 0.00014 -0.00010 0.00101 0.00092 2.06023 R13 2.63045 0.00012 0.00054 0.00015 0.00070 2.63115 R14 2.04967 0.00004 0.00004 0.00014 0.00017 2.04985 R15 2.62454 -0.00015 -0.00024 -0.00028 -0.00052 2.62402 R16 2.04753 0.00000 0.00000 0.00002 0.00002 2.04755 R17 2.63280 0.00013 0.00024 0.00035 0.00058 2.63338 R18 2.04738 -0.00000 0.00000 0.00000 0.00001 2.04739 R19 2.62219 -0.00013 -0.00019 -0.00032 -0.00051 2.62168 R20 2.04769 -0.00000 0.00001 -0.00002 -0.00001 2.04768 R21 2.04682 -0.00013 0.00049 -0.00035 0.00014 2.04696 A1 2.07615 -0.00114 0.00223 -0.00523 -0.00307 2.07309 A2 2.13947 0.00108 -0.00285 0.00484 0.00193 2.14141 A3 2.06737 0.00006 0.00062 0.00045 0.00105 2.06842 A4 2.06308 0.00149 -0.00834 0.00676 -0.00159 2.06150 A5 1.91014 -0.00041 0.00316 0.00049 0.00355 1.91369 A6 1.88970 -0.00014 0.00254 -0.00218 0.00042 1.89012 A7 1.91625 -0.00074 -0.00022 -0.00255 -0.00280 1.91345 A8 1.90802 -0.00076 0.00491 -0.00671 -0.00175 1.90626 A9 1.75056 0.00037 -0.00067 0.00362 0.00291 1.75348 A10 2.03693 0.00150 -0.00498 0.00639 0.00139 2.03833 A11 1.90784 -0.00046 0.00168 -0.00217 -0.00055 1.90729 A12 1.86878 -0.00083 0.00320 -0.00770 -0.00449 1.86429 A13 1.89897 -0.00009 -0.00087 0.00222 0.00134 1.90031 A14 1.89877 -0.00056 0.00177 -0.00166 0.00014 1.89891 A15 1.84279 0.00033 -0.00027 0.00250 0.00221 1.84499 A16 1.91003 -0.00067 0.00277 -0.00627 -0.00350 1.90653 A17 1.95423 0.00036 -0.00090 0.00341 0.00250 1.95673 A18 1.95666 0.00031 -0.00206 0.00221 0.00014 1.95680 A19 1.88216 0.00009 0.00014 0.00002 0.00017 1.88232 A20 1.87858 0.00012 0.00087 0.00028 0.00115 1.87973 A21 1.87915 -0.00021 -0.00070 0.00028 -0.00045 1.87870 A22 2.11130 -0.00001 -0.00055 -0.00007 -0.00061 2.11069 A23 2.08455 0.00014 0.00010 0.00114 0.00124 2.08579 A24 2.08733 -0.00013 0.00045 -0.00107 -0.00063 2.08670 A25 2.09442 -0.00003 0.00014 -0.00016 -0.00002 2.09440 A26 2.09072 -0.00005 0.00012 -0.00050 -0.00038 2.09034 A27 2.09801 0.00008 -0.00026 0.00066 0.00040 2.09840 A28 2.08684 -0.00004 0.00025 -0.00022 0.00002 2.08686 A29 2.09854 0.00003 -0.00023 0.00020 -0.00003 2.09851 A30 2.09778 0.00001 -0.00001 -0.00001 -0.00001 2.09777 A31 2.09955 0.00009 -0.00043 0.00060 0.00017 2.09972 A32 2.09437 -0.00002 -0.00005 0.00001 -0.00004 2.09433 A33 2.08925 -0.00007 0.00048 -0.00061 -0.00013 2.08912 A34 2.10681 -0.00007 0.00001 -0.00064 -0.00062 2.10620 A35 2.08815 -0.00001 -0.00133 0.00025 -0.00110 2.08706 A36 2.08787 0.00008 0.00141 0.00038 0.00177 2.08964 D1 1.93684 -0.00015 -0.03904 -0.00395 -0.04297 1.89387 D2 -2.13602 -0.00032 -0.04350 -0.00142 -0.04494 -2.18097 D3 -0.24347 -0.00015 -0.04167 0.00195 -0.03970 -0.28317 D4 -1.18338 -0.00025 -0.03105 -0.00766 -0.03870 -1.22208 D5 1.02694 -0.00042 -0.03551 -0.00513 -0.04067 0.98627 D6 2.91950 -0.00025 -0.03367 -0.00176 -0.03543 2.88406 D7 -3.10767 -0.00002 0.00579 -0.00126 0.00459 -3.10308 D8 0.03443 -0.00002 0.00580 0.00008 0.00594 0.04037 D9 0.01344 0.00010 -0.00183 0.00236 0.00052 0.01396 D10 -3.12764 0.00010 -0.00181 0.00369 0.00186 -3.12578 D11 3.11058 0.00001 -0.00599 0.00150 -0.00444 3.10614 D12 -0.05940 -0.00002 -0.00327 0.00133 -0.00191 -0.06131 D13 -0.00974 -0.00008 0.00199 -0.00212 -0.00013 -0.00987 D14 3.10347 -0.00011 0.00472 -0.00230 0.00240 3.10586 D15 0.00000 -0.00068 -0.00000 0.00000 -0.00000 0.00000 D16 2.16352 -0.00005 -0.00364 0.00604 0.00242 2.16594 D17 -2.13145 -0.00031 -0.00153 0.00389 0.00240 -2.12905 D18 -2.20738 -0.00067 0.00299 -0.00402 -0.00107 -2.20846 D19 -0.04387 -0.00004 -0.00065 0.00203 0.00135 -0.04252 D20 1.94435 -0.00030 0.00146 -0.00013 0.00133 1.94568 D21 2.17130 -0.00036 0.00144 -0.00363 -0.00223 2.16907 D22 -1.94838 0.00027 -0.00219 0.00241 0.00020 -1.94818 D23 0.03985 0.00001 -0.00009 0.00026 0.00017 0.04002 D24 -3.05747 0.00033 0.00761 -0.00098 0.00665 -3.05082 D25 -0.97153 0.00022 0.00906 -0.00296 0.00612 -0.96542 D26 1.14272 0.00043 0.00597 0.00144 0.00743 1.15015 D27 1.05767 -0.00011 0.00996 -0.00474 0.00520 1.06288 D28 -3.13958 -0.00021 0.01141 -0.00671 0.00467 -3.13490 D29 -1.02532 -0.00001 0.00832 -0.00232 0.00599 -1.01933 D30 -0.94175 -0.00016 0.00980 -0.00799 0.00181 -0.93995 D31 1.14418 -0.00026 0.01124 -0.00996 0.00127 1.14546 D32 -3.02475 -0.00006 0.00815 -0.00557 0.00259 -3.02216 D33 -0.00776 -0.00004 0.00017 -0.00037 -0.00019 -0.00795 D34 -3.13993 -0.00004 0.00123 -0.00102 0.00021 -3.13972 D35 3.13333 -0.00004 0.00015 -0.00171 -0.00154 3.13178 D36 0.00116 -0.00004 0.00121 -0.00236 -0.00114 0.00002 D37 -0.00187 -0.00003 0.00136 -0.00186 -0.00050 -0.00238 D38 -3.13546 0.00004 0.00041 0.00121 0.00161 -3.13385 D39 3.13025 -0.00004 0.00030 -0.00122 -0.00091 3.12934 D40 -0.00333 0.00003 -0.00066 0.00185 0.00120 -0.00213 D41 0.00553 0.00006 -0.00120 0.00209 0.00089 0.00641 D42 -3.12976 0.00007 -0.00166 0.00244 0.00078 -3.12898 D43 3.13911 -0.00002 -0.00024 -0.00097 -0.00122 3.13789 D44 0.00383 -0.00001 -0.00071 -0.00062 -0.00133 0.00250 D45 0.00038 0.00000 -0.00051 -0.00008 -0.00058 -0.00020 D46 -3.11283 0.00004 -0.00317 0.00010 -0.00306 -3.11589 D47 3.13568 -0.00001 -0.00004 -0.00043 -0.00047 3.13521 D48 0.02247 0.00002 -0.00270 -0.00025 -0.00295 0.01952 Item Value Threshold Converged? Maximum Force 0.001838 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.093264 0.001800 NO RMS Displacement 0.028533 0.001200 NO Predicted change in Energy=-5.356602D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010723 0.113443 -0.043358 2 6 0 0.008872 0.159202 1.459392 3 6 0 1.374362 -0.018904 2.179777 4 6 0 2.602181 -0.228846 1.289282 5 1 0 3.472346 -0.431413 1.917940 6 1 0 2.476910 -1.073398 0.609118 7 1 0 2.826811 0.650900 0.685807 8 6 0 -0.572728 -0.996955 -0.674354 9 6 0 -0.573714 -1.107118 -2.062331 10 6 0 -0.018516 -0.098982 -2.839217 11 6 0 0.534660 1.020387 -2.220411 12 6 0 0.538521 1.125246 -0.837051 13 1 0 0.949362 2.010245 -0.366602 14 1 0 0.959235 1.816621 -2.820327 15 1 0 -0.023646 -0.177412 -3.919793 16 1 0 -1.016892 -1.976842 -2.532625 17 1 0 -1.016548 -1.784432 -0.074729 18 1 0 1.552567 0.837372 2.830003 19 1 0 1.270713 -0.880001 2.845850 20 35 0 -0.883107 1.863928 2.101424 21 1 0 -0.691107 -0.582015 1.832033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503574 0.000000 3 C 2.622652 1.554105 0.000000 4 C 2.953025 2.627694 1.531208 0.000000 5 H 4.034269 3.543268 2.154126 1.092443 0.000000 6 H 2.832426 2.886778 2.189644 1.091598 1.765235 7 H 2.978614 2.963273 2.188651 1.090227 1.762461 8 C 1.395346 2.495561 3.590794 3.811287 4.837608 9 C 2.425485 3.787545 4.793191 4.700104 5.715744 10 C 2.803929 4.306443 5.209302 4.891772 5.909922 11 C 2.420651 3.815631 4.598574 4.260654 5.278605 12 C 1.398343 2.547042 3.333011 3.257845 4.315147 13 H 2.150374 2.764984 3.283614 3.238409 4.188828 14 H 3.398999 4.686814 5.342521 4.875664 5.815545 15 H 3.887354 5.389805 6.259737 5.833702 6.809230 16 H 3.402663 4.642313 5.635454 5.546184 6.507621 17 H 2.148162 2.680061 3.730461 4.168402 5.094268 18 H 3.350246 2.172898 1.089844 2.147634 2.475323 19 H 3.313084 2.143467 1.093564 2.149352 2.430933 20 Br 2.902644 2.028281 2.940640 4.145662 4.926685 21 H 2.112741 1.085465 2.168912 3.356345 4.167061 6 7 8 9 10 6 H 0.000000 7 H 1.761113 0.000000 8 C 3.309598 4.015262 0.000000 9 C 4.055130 4.712373 1.392342 0.000000 10 C 4.366652 4.591733 2.408348 1.388573 0.000000 11 C 4.020262 3.719756 2.772412 2.404112 1.393525 12 C 3.268455 2.789332 2.401059 2.778817 2.411990 13 H 3.576911 2.545624 3.384482 3.861762 3.391085 14 H 4.734622 4.140015 3.855946 3.387143 2.150788 15 H 5.250391 5.479303 3.392053 2.148743 1.083431 16 H 4.784706 5.660158 2.147238 1.083514 2.148746 17 H 3.630078 4.613098 1.084734 2.146024 3.388098 18 H 3.072098 2.501209 4.490228 5.677767 5.956939 19 H 2.548585 3.070975 3.975397 5.248212 5.881504 20 Br 4.705803 4.151976 3.998240 5.124421 5.386137 21 H 3.431226 3.899957 2.543258 3.931359 4.744078 11 12 13 14 15 11 C 0.000000 12 C 1.387334 0.000000 13 H 2.142057 1.083206 0.000000 14 H 1.083583 2.142051 2.461373 0.000000 15 H 2.152749 3.393560 4.284595 2.480131 0.000000 16 H 3.389420 3.862283 4.945166 4.286981 2.479662 17 H 3.857098 3.386090 4.283640 4.940609 4.284027 18 H 5.155222 3.815553 3.458001 5.765172 7.005283 19 H 5.460792 4.256863 4.333201 6.282862 6.924083 20 Br 4.626001 3.346837 3.077418 5.255483 6.415669 21 H 4.526864 3.398637 3.774248 5.488309 5.804543 16 17 18 19 20 16 H 0.000000 17 H 2.465415 0.000000 18 H 6.578730 4.680991 0.000000 19 H 5.946779 3.818290 1.740420 0.000000 20 Br 6.020284 4.250174 2.741743 3.566827 0.000000 21 H 4.593682 2.277599 2.836314 2.228308 2.468212 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4407148 0.5885299 0.5030895 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 744.7921841034 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.00D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.009368 0.020808 0.004793 Rot= 0.999992 0.001533 -0.001214 0.003564 Ang= 0.47 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82676932 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000610403 0.001275894 -0.000219264 2 6 -0.001120432 -0.000947353 -0.000183897 3 6 0.001031769 0.001155676 0.000473615 4 6 -0.000293855 -0.000665214 -0.000008021 5 1 -0.000020509 0.000065066 0.000075269 6 1 0.000013622 -0.000012876 0.000067660 7 1 0.000032418 0.000020437 -0.000049772 8 6 -0.000126282 -0.000201906 0.000150136 9 6 -0.000032518 -0.000010732 0.000043979 10 6 0.000034187 0.000092338 -0.000049471 11 6 -0.000042468 -0.000178185 -0.000118774 12 6 -0.000021109 -0.000119420 0.000154746 13 1 -0.000122855 -0.000057075 -0.000107110 14 1 -0.000004834 0.000012369 -0.000001521 15 1 0.000008358 0.000026542 0.000001177 16 1 0.000014679 -0.000027830 0.000023863 17 1 -0.000029583 -0.000002860 -0.000063169 18 1 -0.000082419 -0.000129565 -0.000135010 19 1 -0.000096559 -0.000084722 -0.000123416 20 35 0.000084270 -0.000111023 0.000086294 21 1 0.000163717 -0.000099561 -0.000017315 ------------------------------------------------------------------- Cartesian Forces: Max 0.001275894 RMS 0.000351036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000667711 RMS 0.000150950 Search for a local minimum. Step number 7 out of a maximum of 115 on scan point 1 out of 61 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 5 6 7 DE= -5.57D-05 DEPred=-5.36D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 8.3782D-01 3.0590D-01 Trust test= 1.04D+00 RLast= 1.02D-01 DXMaxT set to 4.98D-01 ITU= 1 1 1 1 -1 0 0 Eigenvalues --- 0.00373 0.00490 0.01488 0.01779 0.02153 Eigenvalues --- 0.02176 0.02198 0.02202 0.02214 0.02214 Eigenvalues --- 0.02224 0.02276 0.04126 0.04866 0.05377 Eigenvalues --- 0.05682 0.05920 0.09237 0.11500 0.11773 Eigenvalues --- 0.13205 0.15858 0.15999 0.15999 0.16000 Eigenvalues --- 0.16004 0.16027 0.16034 0.16132 0.18465 Eigenvalues --- 0.21987 0.21999 0.22481 0.23416 0.24137 Eigenvalues --- 0.27232 0.29288 0.30967 0.32846 0.33748 Eigenvalues --- 0.34561 0.34611 0.34862 0.35008 0.35070 Eigenvalues --- 0.35457 0.35567 0.35573 0.35584 0.35824 Eigenvalues --- 0.42448 0.42574 0.46526 0.46622 0.47177 Eigenvalues --- 0.476091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.17355185D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.52033 -0.67260 0.10784 0.04442 Iteration 1 RMS(Cart)= 0.00624482 RMS(Int)= 0.00001388 Iteration 2 RMS(Cart)= 0.00002407 RMS(Int)= 0.00000859 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000859 Iteration 1 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84134 0.00016 0.00092 -0.00015 0.00077 2.84211 R2 2.63682 0.00020 -0.00000 0.00048 0.00048 2.63730 R3 2.64249 -0.00018 -0.00015 -0.00043 -0.00058 2.64190 R4 2.93683 0.00061 0.00150 0.00162 0.00312 2.93995 R5 3.83290 -0.00010 -0.00145 -0.00028 -0.00173 3.83116 R6 2.05123 -0.00004 -0.00022 0.00002 -0.00020 2.05103 R7 2.89356 -0.00018 0.00022 -0.00105 -0.00082 2.89274 R8 2.05951 -0.00020 -0.00047 -0.00043 -0.00091 2.05860 R9 2.06654 0.00000 0.00004 -0.00000 0.00004 2.06658 R10 2.06442 0.00001 -0.00017 0.00022 0.00006 2.06447 R11 2.06282 -0.00003 -0.00003 -0.00009 -0.00013 2.06270 R12 2.06023 0.00005 0.00046 -0.00015 0.00031 2.06054 R13 2.63115 -0.00003 0.00010 -0.00009 0.00001 2.63116 R14 2.04985 -0.00002 0.00005 -0.00011 -0.00007 2.04978 R15 2.62402 0.00003 -0.00013 0.00017 0.00004 2.62406 R16 2.04755 0.00001 0.00001 0.00002 0.00002 2.04757 R17 2.63338 -0.00009 0.00016 -0.00039 -0.00022 2.63316 R18 2.04739 -0.00000 -0.00000 -0.00001 -0.00001 2.04738 R19 2.62168 0.00014 -0.00015 0.00050 0.00035 2.62203 R20 2.04768 0.00001 -0.00000 0.00003 0.00003 2.04771 R21 2.04696 -0.00014 -0.00012 -0.00033 -0.00045 2.04652 A1 2.07309 -0.00064 -0.00219 -0.00121 -0.00337 2.06972 A2 2.14141 0.00067 0.00192 0.00137 0.00333 2.14473 A3 2.06842 -0.00003 0.00024 -0.00025 0.00001 2.06843 A4 2.06150 0.00008 0.00248 -0.00343 -0.00095 2.06055 A5 1.91369 -0.00001 0.00017 0.00294 0.00314 1.91683 A6 1.89012 0.00016 -0.00012 -0.00061 -0.00075 1.88937 A7 1.91345 -0.00017 -0.00141 0.00105 -0.00035 1.91310 A8 1.90626 -0.00013 -0.00288 0.00087 -0.00203 1.90423 A9 1.75348 0.00006 0.00159 -0.00035 0.00124 1.75472 A10 2.03833 0.00012 0.00279 -0.00334 -0.00054 2.03778 A11 1.90729 -0.00009 -0.00282 0.00270 -0.00011 1.90718 A12 1.86429 -0.00009 -0.00208 0.00063 -0.00145 1.86283 A13 1.90031 0.00022 0.00070 0.00034 0.00105 1.90136 A14 1.89891 -0.00024 0.00009 -0.00040 -0.00030 1.89861 A15 1.84499 0.00007 0.00116 0.00039 0.00154 1.84653 A16 1.90653 -0.00013 -0.00225 0.00096 -0.00130 1.90524 A17 1.95673 -0.00001 0.00096 -0.00077 0.00019 1.95692 A18 1.95680 0.00008 0.00087 -0.00040 0.00047 1.95727 A19 1.88232 0.00005 0.00007 0.00021 0.00028 1.88260 A20 1.87973 0.00001 0.00009 -0.00000 0.00008 1.87981 A21 1.87870 -0.00000 0.00024 0.00005 0.00029 1.87899 A22 2.11069 0.00003 -0.00009 0.00017 0.00007 2.11076 A23 2.08579 0.00005 0.00053 0.00001 0.00055 2.08634 A24 2.08670 -0.00008 -0.00044 -0.00018 -0.00062 2.08608 A25 2.09440 -0.00001 -0.00007 0.00005 -0.00002 2.09438 A26 2.09034 -0.00003 -0.00021 -0.00004 -0.00025 2.09009 A27 2.09840 0.00003 0.00028 -0.00001 0.00027 2.09867 A28 2.08686 -0.00004 -0.00006 -0.00022 -0.00027 2.08659 A29 2.09851 0.00005 0.00008 0.00029 0.00036 2.09888 A30 2.09777 -0.00001 -0.00004 -0.00006 -0.00009 2.09767 A31 2.09972 0.00008 0.00021 0.00025 0.00046 2.10018 A32 2.09433 -0.00004 -0.00001 -0.00020 -0.00022 2.09411 A33 2.08912 -0.00005 -0.00020 -0.00005 -0.00025 2.08887 A34 2.10620 -0.00003 -0.00028 0.00003 -0.00026 2.10594 A35 2.08706 0.00006 0.00008 0.00017 0.00026 2.08731 A36 2.08964 -0.00003 0.00018 -0.00021 -0.00002 2.08962 D1 1.89387 0.00006 -0.00514 -0.00361 -0.00876 1.88511 D2 -2.18097 -0.00012 -0.00486 -0.00228 -0.00714 -2.18811 D3 -0.28317 0.00003 -0.00297 -0.00161 -0.00459 -0.28776 D4 -1.22208 0.00005 -0.00793 0.00043 -0.00750 -1.22958 D5 0.98627 -0.00013 -0.00765 0.00175 -0.00588 0.98039 D6 2.88406 0.00002 -0.00576 0.00243 -0.00333 2.88074 D7 -3.10308 -0.00000 -0.00039 0.00188 0.00147 -3.10161 D8 0.04037 -0.00000 -0.00045 0.00224 0.00178 0.04215 D9 0.01396 0.00002 0.00227 -0.00196 0.00032 0.01428 D10 -3.12578 0.00002 0.00221 -0.00159 0.00063 -3.12515 D11 3.10614 -0.00001 0.00083 -0.00243 -0.00161 3.10453 D12 -0.06131 -0.00005 0.00032 -0.00313 -0.00282 -0.06412 D13 -0.00987 -0.00002 -0.00191 0.00161 -0.00031 -0.01018 D14 3.10586 -0.00005 -0.00243 0.00091 -0.00151 3.10435 D15 0.00000 -0.00047 -0.00000 0.00000 -0.00001 -0.00000 D16 2.16594 -0.00016 0.00072 0.00020 0.00090 2.16684 D17 -2.12905 -0.00017 -0.00039 0.00228 0.00189 -2.12716 D18 -2.20846 -0.00037 -0.00109 -0.00224 -0.00331 -2.21177 D19 -0.04252 -0.00006 -0.00036 -0.00204 -0.00240 -0.04492 D20 1.94568 -0.00007 -0.00147 0.00005 -0.00141 1.94426 D21 2.16907 -0.00030 -0.00081 -0.00277 -0.00358 2.16549 D22 -1.94818 0.00001 -0.00009 -0.00258 -0.00267 -1.95085 D23 0.04002 0.00000 -0.00120 -0.00049 -0.00168 0.03834 D24 -3.05082 0.00009 -0.00298 -0.00392 -0.00690 -3.05772 D25 -0.96542 0.00007 -0.00378 -0.00351 -0.00729 -0.97271 D26 1.15015 0.00012 -0.00214 -0.00429 -0.00643 1.14372 D27 1.06288 -0.00006 -0.00190 -0.00532 -0.00722 1.05566 D28 -3.13490 -0.00008 -0.00270 -0.00491 -0.00761 3.14067 D29 -1.01933 -0.00003 -0.00106 -0.00569 -0.00675 -1.02609 D30 -0.93995 -0.00012 -0.00369 -0.00575 -0.00944 -0.94938 D31 1.14546 -0.00015 -0.00449 -0.00534 -0.00983 1.13563 D32 -3.02216 -0.00010 -0.00285 -0.00612 -0.00897 -3.03113 D33 -0.00795 -0.00001 -0.00095 0.00070 -0.00025 -0.00820 D34 -3.13972 -0.00002 -0.00102 0.00044 -0.00057 -3.14029 D35 3.13178 -0.00001 -0.00089 0.00034 -0.00056 3.13123 D36 0.00002 -0.00002 -0.00096 0.00008 -0.00088 -0.00086 D37 -0.00238 -0.00000 -0.00077 0.00093 0.00016 -0.00221 D38 -3.13385 0.00001 0.00079 -0.00045 0.00034 -3.13351 D39 3.12934 0.00000 -0.00070 0.00119 0.00048 3.12982 D40 -0.00213 0.00001 0.00085 -0.00019 0.00066 -0.00147 D41 0.00641 0.00000 0.00112 -0.00128 -0.00015 0.00626 D42 -3.12898 0.00002 0.00149 -0.00080 0.00069 -3.12829 D43 3.13789 -0.00000 -0.00043 0.00010 -0.00033 3.13756 D44 0.00250 0.00001 -0.00006 0.00058 0.00051 0.00301 D45 -0.00020 0.00001 0.00024 -0.00001 0.00023 0.00003 D46 -3.11589 0.00004 0.00074 0.00069 0.00143 -3.11446 D47 3.13521 -0.00001 -0.00013 -0.00048 -0.00061 3.13460 D48 0.01952 0.00002 0.00038 0.00021 0.00059 0.02011 Item Value Threshold Converged? Maximum Force 0.000668 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.018796 0.001800 NO RMS Displacement 0.006246 0.001200 NO Predicted change in Energy=-5.624878D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010447 0.119663 -0.043889 2 6 0 0.007963 0.163719 1.459333 3 6 0 1.374206 -0.020896 2.180216 4 6 0 2.600322 -0.234516 1.288999 5 1 0 3.470665 -0.434300 1.918353 6 1 0 2.474384 -1.082090 0.612835 7 1 0 2.824721 0.642733 0.681517 8 6 0 -0.567758 -0.994761 -0.672505 9 6 0 -0.567905 -1.108339 -2.060213 10 6 0 -0.016922 -0.099660 -2.839430 11 6 0 0.531215 1.023304 -2.222924 12 6 0 0.534383 1.131796 -0.839658 13 1 0 0.940099 2.020138 -0.371615 14 1 0 0.951893 1.820264 -2.824649 15 1 0 -0.021525 -0.180251 -3.919844 16 1 0 -1.006946 -1.981401 -2.528226 17 1 0 -1.008878 -1.782772 -0.071654 18 1 0 1.555217 0.833096 2.831866 19 1 0 1.266253 -0.883787 2.843311 20 35 0 -0.879123 1.867308 2.108234 21 1 0 -0.692255 -0.578220 1.829771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503980 0.000000 3 C 2.623673 1.555756 0.000000 4 C 2.952652 2.628295 1.530771 0.000000 5 H 4.034279 3.543816 2.152815 1.092472 0.000000 6 H 2.837232 2.889954 2.189340 1.091531 1.765385 7 H 2.972876 2.961178 2.188719 1.090392 1.762671 8 C 1.395599 2.493645 3.585757 3.802921 4.830686 9 C 2.425760 3.786418 4.789109 4.692382 5.709060 10 C 2.804139 4.306896 5.209442 4.889998 5.908617 11 C 2.420364 3.817289 4.603110 4.265785 5.283479 12 C 1.398035 2.549441 3.339707 3.265899 4.322157 13 H 2.150058 2.769032 3.296378 3.255372 4.203806 14 H 3.398642 4.689099 5.349476 4.884828 5.824375 15 H 3.887557 5.390244 6.259727 5.831730 6.807678 16 H 3.402854 4.640281 5.628756 5.534907 6.497275 17 H 2.148696 2.677072 3.722125 4.156296 5.083779 18 H 3.351158 2.173915 1.089365 2.147669 2.471789 19 H 3.312521 2.143818 1.093586 2.148762 2.432492 20 Br 2.905252 2.027365 2.940746 4.146728 4.924846 21 H 2.112464 1.085358 2.168797 3.354345 4.166348 6 7 8 9 10 6 H 0.000000 7 H 1.761382 0.000000 8 C 3.303688 4.002958 0.000000 9 C 4.049864 4.700345 1.392348 0.000000 10 C 4.369200 4.585101 2.408359 1.388595 0.000000 11 C 4.031144 3.720320 2.772026 2.403839 1.393407 12 C 3.282474 2.792634 2.401021 2.779028 2.412366 13 H 3.598193 2.560885 3.384344 3.861710 3.391098 14 H 4.749519 4.145752 3.855571 3.386866 2.150565 15 H 5.252433 5.472745 3.392198 2.148978 1.083425 16 H 4.774378 5.645370 2.147101 1.083527 2.148941 17 H 3.618369 4.598567 1.084698 2.145620 3.387835 18 H 3.071955 2.504372 4.486503 5.675320 5.958629 19 H 2.544392 3.071227 3.966973 5.240143 5.878345 20 Br 4.709690 4.153741 4.002612 5.131012 5.393675 21 H 3.429639 3.895938 2.539763 3.927909 4.741997 11 12 13 14 15 11 C 0.000000 12 C 1.387517 0.000000 13 H 2.142010 1.082969 0.000000 14 H 1.083599 2.142076 2.461192 0.000000 15 H 2.152580 3.393824 4.284432 2.479728 0.000000 16 H 3.389307 3.862506 4.945126 4.286907 2.480282 17 H 3.856671 3.386177 4.283762 4.940190 4.283866 18 H 5.160975 3.822488 3.471272 5.773618 7.007037 19 H 5.462967 4.261745 4.344526 6.287804 6.920520 20 Br 4.632529 3.350977 3.079379 5.261955 6.423838 21 H 4.526157 3.399213 3.776525 5.488130 5.802269 16 17 18 19 20 16 H 0.000000 17 H 2.464590 0.000000 18 H 6.573938 4.674161 0.000000 19 H 5.935116 3.805445 1.741068 0.000000 20 Br 6.027078 4.253450 2.742125 3.565319 0.000000 21 H 4.589128 2.273019 2.836747 2.226294 2.468414 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4429543 0.5872797 0.5022400 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 744.5655471185 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.01D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.001294 0.003732 0.003872 Rot= 1.000000 -0.000155 -0.000320 0.000349 Ang= -0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82677679 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000256328 0.000793478 0.000086365 2 6 -0.000341749 -0.000978048 0.000002151 3 6 0.000263614 0.000912194 -0.000066860 4 6 -0.000120484 -0.000502128 0.000038490 5 1 0.000046238 0.000020062 -0.000023889 6 1 -0.000003477 -0.000018934 0.000021153 7 1 -0.000004225 -0.000036712 0.000009916 8 6 -0.000079272 -0.000106645 -0.000145889 9 6 -0.000032724 -0.000060677 0.000110909 10 6 0.000069326 0.000097445 -0.000006577 11 6 -0.000060979 -0.000053751 -0.000112186 12 6 -0.000094835 -0.000119682 0.000159709 13 1 0.000019229 0.000052463 0.000000032 14 1 0.000011821 0.000005375 0.000011844 15 1 0.000008679 0.000002971 0.000003674 16 1 -0.000005302 -0.000000427 -0.000001633 17 1 0.000000997 0.000013015 -0.000006866 18 1 -0.000025496 0.000080882 0.000024782 19 1 -0.000022262 0.000029240 -0.000007105 20 35 0.000099577 -0.000102891 -0.000076388 21 1 0.000014996 -0.000027230 -0.000021631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000978048 RMS 0.000223068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000540527 RMS 0.000096610 Search for a local minimum. Step number 8 out of a maximum of 115 on scan point 1 out of 61 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 5 6 7 8 DE= -7.47D-06 DEPred=-5.62D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-02 DXNew= 8.3782D-01 9.2468D-02 Trust test= 1.33D+00 RLast= 3.08D-02 DXMaxT set to 4.98D-01 ITU= 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00315 0.00488 0.01481 0.01803 0.02141 Eigenvalues --- 0.02177 0.02198 0.02202 0.02214 0.02217 Eigenvalues --- 0.02227 0.02260 0.04237 0.04864 0.05342 Eigenvalues --- 0.05689 0.06045 0.09144 0.11402 0.11748 Eigenvalues --- 0.12894 0.15899 0.15968 0.15999 0.15999 Eigenvalues --- 0.16005 0.16028 0.16050 0.16518 0.18270 Eigenvalues --- 0.21896 0.22003 0.22471 0.23278 0.23746 Eigenvalues --- 0.27359 0.28764 0.30845 0.33295 0.34083 Eigenvalues --- 0.34572 0.34642 0.34841 0.34967 0.35071 Eigenvalues --- 0.35460 0.35567 0.35573 0.35584 0.35945 Eigenvalues --- 0.42430 0.42616 0.46534 0.46642 0.47338 Eigenvalues --- 0.476411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-1.32528969D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28931 -0.21976 -0.12293 0.05530 -0.00193 Iteration 1 RMS(Cart)= 0.00209509 RMS(Int)= 0.00000348 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000247 Iteration 1 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84211 -0.00012 0.00022 -0.00047 -0.00025 2.84186 R2 2.63730 0.00015 0.00015 0.00020 0.00035 2.63765 R3 2.64190 -0.00014 -0.00017 -0.00019 -0.00037 2.64154 R4 2.93995 0.00006 0.00056 0.00000 0.00056 2.94051 R5 3.83116 -0.00015 -0.00090 -0.00047 -0.00137 3.82979 R6 2.05103 0.00000 -0.00004 0.00003 -0.00001 2.05102 R7 2.89274 -0.00002 -0.00030 0.00016 -0.00013 2.89261 R8 2.05860 0.00007 -0.00018 0.00034 0.00016 2.05876 R9 2.06658 -0.00003 0.00005 -0.00014 -0.00009 2.06649 R10 2.06447 0.00002 0.00003 0.00003 0.00005 2.06453 R11 2.06270 0.00000 -0.00011 0.00013 0.00001 2.06271 R12 2.06054 -0.00004 0.00013 -0.00022 -0.00009 2.06046 R13 2.63116 -0.00007 -0.00000 -0.00014 -0.00014 2.63101 R14 2.04978 -0.00001 -0.00002 -0.00002 -0.00004 2.04974 R15 2.62406 0.00007 0.00002 0.00014 0.00016 2.62422 R16 2.04757 0.00000 0.00001 0.00000 0.00001 2.04758 R17 2.63316 -0.00007 -0.00006 -0.00010 -0.00016 2.63300 R18 2.04738 -0.00000 -0.00001 -0.00001 -0.00001 2.04736 R19 2.62203 0.00007 0.00010 0.00007 0.00017 2.62220 R20 2.04771 0.00000 0.00001 -0.00000 0.00001 2.04771 R21 2.04652 0.00005 -0.00014 0.00026 0.00011 2.04663 A1 2.06972 0.00003 -0.00114 0.00097 -0.00017 2.06955 A2 2.14473 -0.00003 0.00112 -0.00095 0.00018 2.14491 A3 2.06843 -0.00000 0.00001 -0.00002 -0.00000 2.06843 A4 2.06055 0.00003 0.00005 -0.00033 -0.00028 2.06027 A5 1.91683 -0.00023 0.00076 -0.00073 0.00003 1.91685 A6 1.88937 0.00019 0.00005 -0.00018 -0.00013 1.88924 A7 1.91310 -0.00004 -0.00031 0.00014 -0.00017 1.91293 A8 1.90423 0.00002 -0.00098 0.00099 0.00001 1.90425 A9 1.75472 0.00004 0.00049 0.00022 0.00071 1.75543 A10 2.03778 0.00002 0.00025 -0.00031 -0.00005 2.03773 A11 1.90718 -0.00007 -0.00120 0.00053 -0.00067 1.90651 A12 1.86283 0.00001 -0.00005 0.00020 0.00015 1.86298 A13 1.90136 0.00021 0.00025 -0.00027 -0.00002 1.90134 A14 1.89861 -0.00019 0.00023 0.00024 0.00048 1.89909 A15 1.84653 0.00001 0.00056 -0.00040 0.00015 1.84668 A16 1.90524 0.00006 -0.00039 0.00074 0.00035 1.90559 A17 1.95692 -0.00003 -0.00012 -0.00006 -0.00017 1.95674 A18 1.95727 0.00001 0.00024 -0.00021 0.00003 1.95729 A19 1.88260 -0.00002 0.00011 -0.00017 -0.00006 1.88254 A20 1.87981 -0.00004 -0.00004 -0.00014 -0.00017 1.87964 A21 1.87899 0.00001 0.00020 -0.00018 0.00002 1.87901 A22 2.11076 0.00000 0.00001 0.00001 0.00002 2.11079 A23 2.08634 -0.00000 0.00020 -0.00017 0.00003 2.08637 A24 2.08608 0.00000 -0.00021 0.00015 -0.00006 2.08603 A25 2.09438 -0.00002 -0.00002 -0.00005 -0.00007 2.09431 A26 2.09009 0.00001 -0.00008 0.00010 0.00001 2.09010 A27 2.09867 0.00001 0.00010 -0.00005 0.00005 2.09873 A28 2.08659 0.00000 -0.00007 0.00006 -0.00002 2.08657 A29 2.09888 0.00001 0.00012 -0.00005 0.00007 2.09894 A30 2.09767 -0.00001 -0.00005 -0.00001 -0.00005 2.09762 A31 2.10018 0.00001 0.00014 -0.00005 0.00009 2.10027 A32 2.09411 0.00001 -0.00007 0.00013 0.00006 2.09417 A33 2.08887 -0.00002 -0.00007 -0.00007 -0.00014 2.08873 A34 2.10594 0.00000 -0.00009 0.00006 -0.00004 2.10590 A35 2.08731 0.00002 0.00013 0.00003 0.00017 2.08748 A36 2.08962 -0.00003 -0.00006 -0.00007 -0.00013 2.08949 D1 1.88511 0.00015 -0.00253 0.00051 -0.00202 1.88309 D2 -2.18811 -0.00009 -0.00222 -0.00026 -0.00248 -2.19058 D3 -0.28776 -0.00006 -0.00128 -0.00043 -0.00171 -0.28947 D4 -1.22958 0.00014 -0.00331 0.00057 -0.00273 -1.23231 D5 0.98039 -0.00010 -0.00300 -0.00019 -0.00319 0.97720 D6 2.88074 -0.00007 -0.00205 -0.00037 -0.00242 2.87832 D7 -3.10161 0.00000 0.00017 -0.00006 0.00012 -3.10149 D8 0.04215 -0.00000 -0.00006 0.00009 0.00002 0.04217 D9 0.01428 0.00002 0.00094 -0.00014 0.00080 0.01508 D10 -3.12515 0.00001 0.00070 0.00001 0.00071 -3.12445 D11 3.10453 0.00000 -0.00004 0.00007 0.00003 3.10456 D12 -0.06412 0.00001 -0.00077 0.00077 0.00001 -0.06412 D13 -0.01018 -0.00001 -0.00079 0.00012 -0.00067 -0.01085 D14 3.10435 -0.00001 -0.00152 0.00082 -0.00070 3.10365 D15 -0.00000 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 D16 2.16684 -0.00029 -0.00048 -0.00015 -0.00064 2.16620 D17 -2.12716 -0.00031 -0.00046 -0.00026 -0.00071 -2.12787 D18 -2.21177 -0.00021 -0.00082 0.00118 0.00036 -2.21141 D19 -0.04492 0.00004 -0.00130 0.00103 -0.00028 -0.04520 D20 1.94426 0.00002 -0.00127 0.00092 -0.00035 1.94391 D21 2.16549 -0.00025 -0.00075 0.00036 -0.00039 2.16510 D22 -1.95085 0.00000 -0.00124 0.00021 -0.00103 -1.95188 D23 0.03834 -0.00002 -0.00121 0.00010 -0.00110 0.03724 D24 -3.05772 0.00007 -0.00383 -0.00051 -0.00434 -3.06206 D25 -0.97271 0.00007 -0.00403 -0.00026 -0.00429 -0.97700 D26 1.14372 0.00006 -0.00368 -0.00070 -0.00438 1.13934 D27 1.05566 -0.00004 -0.00261 -0.00076 -0.00337 1.05228 D28 3.14067 -0.00004 -0.00281 -0.00052 -0.00333 3.13735 D29 -1.02609 -0.00005 -0.00246 -0.00095 -0.00341 -1.02950 D30 -0.94938 -0.00006 -0.00353 -0.00028 -0.00380 -0.95318 D31 1.13563 -0.00006 -0.00373 -0.00003 -0.00375 1.13188 D32 -3.03113 -0.00007 -0.00338 -0.00046 -0.00384 -3.03497 D33 -0.00820 -0.00000 -0.00053 0.00029 -0.00023 -0.00844 D34 -3.14029 -0.00000 -0.00057 0.00035 -0.00022 -3.14051 D35 3.13123 -0.00000 -0.00029 0.00015 -0.00014 3.13109 D36 -0.00086 -0.00000 -0.00033 0.00021 -0.00012 -0.00098 D37 -0.00221 -0.00001 -0.00004 -0.00043 -0.00047 -0.00268 D38 -3.13351 -0.00000 0.00025 -0.00039 -0.00014 -3.13364 D39 3.12982 -0.00001 -0.00000 -0.00049 -0.00049 3.12934 D40 -0.00147 -0.00000 0.00029 -0.00045 -0.00016 -0.00162 D41 0.00626 0.00001 0.00018 0.00041 0.00059 0.00686 D42 -3.12829 0.00000 0.00058 -0.00034 0.00024 -3.12805 D43 3.13756 0.00001 -0.00011 0.00037 0.00026 3.13782 D44 0.00301 -0.00000 0.00029 -0.00038 -0.00009 0.00292 D45 0.00003 -0.00000 0.00024 -0.00026 -0.00002 0.00001 D46 -3.11446 -0.00000 0.00097 -0.00096 0.00001 -3.11446 D47 3.13460 0.00001 -0.00015 0.00049 0.00034 3.13494 D48 0.02011 0.00001 0.00057 -0.00022 0.00036 0.02046 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.008561 0.001800 NO RMS Displacement 0.002094 0.001200 NO Predicted change in Energy=-6.609915D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010297 0.120459 -0.043782 2 6 0 0.007813 0.164539 1.459308 3 6 0 1.374148 -0.021599 2.180261 4 6 0 2.599888 -0.236524 1.288960 5 1 0 3.471204 -0.432913 1.918086 6 1 0 2.474504 -1.086621 0.615854 7 1 0 2.822582 0.638877 0.678275 8 6 0 -0.566567 -0.994739 -0.672363 9 6 0 -0.566362 -1.108622 -2.059970 10 6 0 -0.016333 -0.099389 -2.839294 11 6 0 0.529875 1.024474 -2.222904 12 6 0 0.532832 1.133225 -0.839567 13 1 0 0.937119 2.022424 -0.371775 14 1 0 0.949584 1.821953 -2.824625 15 1 0 -0.020490 -0.180157 -3.919690 16 1 0 -1.004359 -1.982275 -2.527874 17 1 0 -1.007018 -1.783064 -0.071475 18 1 0 1.555791 0.832859 2.831264 19 1 0 1.265222 -0.883874 2.843919 20 35 0 -0.876496 1.868883 2.107746 21 1 0 -0.693082 -0.576890 1.829474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503845 0.000000 3 C 2.623592 1.556051 0.000000 4 C 2.952406 2.628445 1.530702 0.000000 5 H 4.034352 3.544362 2.153034 1.092501 0.000000 6 H 2.840140 2.891605 2.189161 1.091539 1.765376 7 H 2.969061 2.959381 2.188641 1.090346 1.762548 8 C 1.395785 2.493564 3.584807 3.801067 4.830079 9 C 2.425874 3.786282 4.788189 4.690525 5.708191 10 C 2.804150 4.306765 5.209167 4.889366 5.908199 11 C 2.420249 3.817162 4.603796 4.267114 5.284240 12 C 1.397841 2.549280 3.340778 3.267960 4.323363 13 H 2.150035 2.769154 3.298775 3.259707 4.206391 14 H 3.398462 4.688927 5.350498 4.886963 5.825486 15 H 3.887562 5.390105 6.259358 5.830916 6.807014 16 H 3.402993 4.640143 5.627440 5.532311 6.495979 17 H 2.148865 2.677001 3.720622 4.153594 5.082886 18 H 3.350528 2.173742 1.089449 2.147655 2.470805 19 H 3.312770 2.144154 1.093537 2.149021 2.434520 20 Br 2.904541 2.026638 2.940167 4.145889 4.923081 21 H 2.112245 1.085354 2.169064 3.354349 4.167716 6 7 8 9 10 6 H 0.000000 7 H 1.761362 0.000000 8 C 3.303945 3.997406 0.000000 9 C 4.050602 4.694324 1.392272 0.000000 10 C 4.372292 4.580149 2.408319 1.388679 0.000000 11 C 4.036936 3.717799 2.771928 2.403827 1.393322 12 C 3.288777 2.791268 2.401013 2.779116 2.412431 13 H 3.606262 2.563548 3.384479 3.861853 3.391137 14 H 4.756267 4.144647 3.855476 3.386895 2.150527 15 H 5.255266 5.467646 3.392178 2.149089 1.083419 16 H 4.773647 5.638732 2.147047 1.083533 2.149055 17 H 3.616414 4.592794 1.084675 2.145498 3.387778 18 H 3.071885 2.505544 4.485524 5.674245 5.957843 19 H 2.543176 3.071506 3.966356 5.239593 5.878495 20 Br 4.710620 4.152045 4.003173 5.131430 5.393253 21 H 3.430204 3.894001 2.539644 3.927668 4.741666 11 12 13 14 15 11 C 0.000000 12 C 1.387608 0.000000 13 H 2.142063 1.083030 0.000000 14 H 1.083603 2.142074 2.461060 0.000000 15 H 2.152468 3.393861 4.284400 2.479648 0.000000 16 H 3.389310 3.862599 4.945272 4.286969 2.480479 17 H 3.856548 3.386125 4.283876 4.940068 4.283842 18 H 5.160798 3.822521 3.472359 5.773636 7.006158 19 H 5.463993 4.262998 4.346827 6.289158 6.920598 20 Br 4.630922 3.348739 3.075841 5.259758 6.423495 21 H 4.525678 3.398697 3.776174 5.487571 5.801954 16 17 18 19 20 16 H 0.000000 17 H 2.464465 0.000000 18 H 6.572649 4.673001 0.000000 19 H 5.934109 3.804095 1.741196 0.000000 20 Br 6.027996 4.254733 2.740957 3.564629 0.000000 21 H 4.588953 2.273108 2.836972 2.226722 2.468376 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4434485 0.5874059 0.5023418 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 744.6460385222 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.01D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.000880 0.001043 -0.000058 Rot= 1.000000 0.000074 -0.000072 0.000274 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82677753 A.U. after 9 cycles NFock= 9 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100533 0.000641129 -0.000000348 2 6 -0.000185065 -0.001070597 0.000056943 3 6 0.000184144 0.001063310 -0.000059306 4 6 -0.000110790 -0.000556245 0.000035186 5 1 0.000009433 0.000001973 -0.000008590 6 1 -0.000000670 -0.000010162 -0.000002392 7 1 -0.000006795 -0.000009535 0.000001514 8 6 -0.000005059 -0.000033477 -0.000099169 9 6 -0.000008772 -0.000029076 0.000075063 10 6 0.000022310 0.000071663 -0.000004438 11 6 -0.000006870 -0.000033435 -0.000071428 12 6 -0.000020794 -0.000045071 0.000058946 13 1 0.000012651 0.000008515 -0.000006052 14 1 0.000001573 0.000003537 0.000004654 15 1 0.000001994 -0.000004013 -0.000000168 16 1 -0.000001384 0.000004631 -0.000004134 17 1 0.000004375 0.000003477 0.000011774 18 1 -0.000006080 0.000021901 0.000010438 19 1 -0.000003568 0.000007134 -0.000000017 20 35 0.000010946 -0.000014741 -0.000006382 21 1 0.000007889 -0.000020917 0.000007907 ------------------------------------------------------------------- Cartesian Forces: Max 0.001070597 RMS 0.000223030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000532471 RMS 0.000088879 Search for a local minimum. Step number 9 out of a maximum of 115 on scan point 1 out of 61 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 5 6 7 8 9 DE= -7.44D-07 DEPred=-6.61D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.35D-02 DXMaxT set to 4.98D-01 ITU= 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00296 0.00452 0.01453 0.01837 0.02158 Eigenvalues --- 0.02176 0.02198 0.02202 0.02214 0.02222 Eigenvalues --- 0.02235 0.02326 0.04208 0.04869 0.05354 Eigenvalues --- 0.05687 0.05913 0.09080 0.11289 0.11830 Eigenvalues --- 0.12707 0.15847 0.15967 0.15999 0.16000 Eigenvalues --- 0.16006 0.16032 0.16077 0.16244 0.18272 Eigenvalues --- 0.21975 0.22016 0.22474 0.23544 0.23739 Eigenvalues --- 0.27906 0.28772 0.31863 0.33227 0.33887 Eigenvalues --- 0.34563 0.34611 0.34817 0.35001 0.35122 Eigenvalues --- 0.35460 0.35566 0.35574 0.35585 0.35930 Eigenvalues --- 0.42328 0.42654 0.44788 0.46648 0.47092 Eigenvalues --- 0.474411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.15239630D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14198 -0.07902 -0.09966 0.04143 -0.00201 RFO-DIIS coefs: -0.00272 Iteration 1 RMS(Cart)= 0.00041491 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84186 0.00002 -0.00007 0.00012 0.00004 2.84190 R2 2.63765 0.00004 0.00009 0.00004 0.00013 2.63778 R3 2.64154 -0.00003 -0.00008 -0.00001 -0.00009 2.64144 R4 2.94051 -0.00001 0.00010 -0.00007 0.00002 2.94053 R5 3.82979 -0.00002 -0.00019 -0.00006 -0.00025 3.82954 R6 2.05102 0.00001 0.00001 0.00003 0.00004 2.05106 R7 2.89261 -0.00002 -0.00010 0.00001 -0.00009 2.89252 R8 2.05876 0.00002 0.00002 0.00007 0.00008 2.05884 R9 2.06649 -0.00001 -0.00001 -0.00001 -0.00003 2.06646 R10 2.06453 0.00000 0.00003 -0.00001 0.00001 2.06454 R11 2.06271 0.00001 -0.00001 0.00005 0.00003 2.06274 R12 2.06046 -0.00001 -0.00003 -0.00002 -0.00005 2.06041 R13 2.63101 -0.00004 -0.00003 -0.00009 -0.00012 2.63089 R14 2.04974 0.00000 -0.00002 0.00002 0.00000 2.04974 R15 2.62422 0.00004 0.00004 0.00007 0.00011 2.62433 R16 2.04758 -0.00000 0.00000 -0.00001 -0.00000 2.04758 R17 2.63300 -0.00005 -0.00005 -0.00007 -0.00013 2.63287 R18 2.04736 0.00000 -0.00000 0.00000 0.00000 2.04736 R19 2.62220 0.00004 0.00006 0.00006 0.00012 2.62232 R20 2.04771 0.00000 0.00000 -0.00000 0.00000 2.04772 R21 2.04663 0.00001 -0.00001 0.00004 0.00003 2.04666 A1 2.06955 0.00003 -0.00009 0.00019 0.00010 2.06966 A2 2.14491 -0.00001 0.00011 -0.00012 -0.00000 2.14491 A3 2.06843 -0.00002 -0.00003 -0.00008 -0.00010 2.06833 A4 2.06027 -0.00003 -0.00020 0.00012 -0.00008 2.06019 A5 1.91685 -0.00018 0.00014 -0.00006 0.00007 1.91693 A6 1.88924 0.00021 -0.00004 0.00004 -0.00000 1.88923 A7 1.91293 -0.00001 0.00005 -0.00002 0.00004 1.91297 A8 1.90425 0.00002 0.00003 -0.00020 -0.00017 1.90408 A9 1.75543 0.00000 0.00006 0.00012 0.00018 1.75561 A10 2.03773 -0.00002 -0.00019 0.00012 -0.00007 2.03766 A11 1.90651 -0.00001 -0.00002 -0.00016 -0.00019 1.90632 A12 1.86298 0.00002 0.00013 -0.00006 0.00007 1.86306 A13 1.90134 0.00021 0.00000 0.00003 0.00003 1.90137 A14 1.89909 -0.00019 0.00007 0.00008 0.00015 1.89924 A15 1.84668 -0.00000 0.00003 -0.00002 0.00001 1.84669 A16 1.90559 0.00002 0.00014 0.00002 0.00016 1.90575 A17 1.95674 -0.00001 -0.00011 0.00005 -0.00006 1.95669 A18 1.95729 -0.00000 -0.00001 0.00000 -0.00001 1.95729 A19 1.88254 -0.00001 0.00001 -0.00005 -0.00004 1.88250 A20 1.87964 -0.00001 -0.00004 0.00000 -0.00004 1.87961 A21 1.87901 0.00000 0.00002 -0.00004 -0.00002 1.87899 A22 2.11079 0.00001 0.00002 0.00003 0.00005 2.11084 A23 2.08637 -0.00002 -0.00000 -0.00011 -0.00011 2.08626 A24 2.08603 0.00001 -0.00002 0.00008 0.00006 2.08609 A25 2.09431 0.00001 -0.00001 0.00002 0.00002 2.09433 A26 2.09010 0.00000 0.00000 0.00002 0.00003 2.09013 A27 2.09873 -0.00001 0.00001 -0.00005 -0.00004 2.09869 A28 2.08657 -0.00000 -0.00002 -0.00000 -0.00002 2.08655 A29 2.09894 -0.00000 0.00003 -0.00003 -0.00000 2.09894 A30 2.09762 0.00000 -0.00001 0.00004 0.00003 2.09765 A31 2.10027 -0.00001 0.00003 -0.00005 -0.00002 2.10025 A32 2.09417 0.00001 -0.00000 0.00007 0.00006 2.09423 A33 2.08873 -0.00000 -0.00002 -0.00002 -0.00004 2.08868 A34 2.10590 0.00001 0.00000 0.00008 0.00008 2.10598 A35 2.08748 0.00000 0.00005 0.00002 0.00007 2.08755 A36 2.08949 -0.00002 -0.00006 -0.00009 -0.00015 2.08934 D1 1.88309 0.00013 -0.00003 -0.00013 -0.00016 1.88293 D2 -2.19058 -0.00008 0.00000 -0.00011 -0.00011 -2.19069 D3 -0.28947 -0.00005 0.00012 0.00002 0.00014 -0.28933 D4 -1.23231 0.00014 -0.00003 0.00004 0.00001 -1.23230 D5 0.97720 -0.00007 0.00000 0.00006 0.00006 0.97726 D6 2.87832 -0.00005 0.00012 0.00019 0.00031 2.87862 D7 -3.10149 0.00000 0.00006 -0.00008 -0.00002 -3.10150 D8 0.04217 0.00000 0.00003 0.00002 0.00004 0.04222 D9 0.01508 -0.00001 0.00006 -0.00024 -0.00018 0.01490 D10 -3.12445 -0.00000 0.00003 -0.00015 -0.00012 -3.12456 D11 3.10456 -0.00000 -0.00006 0.00002 -0.00004 3.10452 D12 -0.06412 0.00000 -0.00017 0.00020 0.00003 -0.06409 D13 -0.01085 0.00000 -0.00006 0.00018 0.00013 -0.01073 D14 3.10365 0.00001 -0.00017 0.00036 0.00020 3.10385 D15 -0.00000 -0.00053 -0.00000 0.00000 0.00000 -0.00000 D16 2.16620 -0.00027 -0.00016 -0.00000 -0.00016 2.16604 D17 -2.12787 -0.00028 -0.00006 -0.00014 -0.00020 -2.12807 D18 -2.21141 -0.00024 -0.00007 0.00000 -0.00007 -2.21147 D19 -0.04520 0.00001 -0.00023 0.00000 -0.00023 -0.04543 D20 1.94391 0.00001 -0.00014 -0.00013 -0.00027 1.94364 D21 2.16510 -0.00025 -0.00019 -0.00003 -0.00021 2.16489 D22 -1.95188 0.00001 -0.00035 -0.00003 -0.00038 -1.95225 D23 0.03724 0.00001 -0.00025 -0.00017 -0.00042 0.03682 D24 -3.06206 0.00010 -0.00110 -0.00006 -0.00116 -3.06322 D25 -0.97700 0.00010 -0.00107 -0.00007 -0.00114 -0.97814 D26 1.13934 0.00009 -0.00113 -0.00009 -0.00122 1.13812 D27 1.05228 -0.00005 -0.00093 0.00004 -0.00088 1.05140 D28 3.13735 -0.00005 -0.00090 0.00003 -0.00086 3.13648 D29 -1.02950 -0.00005 -0.00096 0.00002 -0.00094 -1.03044 D30 -0.95318 -0.00005 -0.00100 0.00001 -0.00099 -0.95418 D31 1.13188 -0.00005 -0.00097 -0.00000 -0.00098 1.13090 D32 -3.03497 -0.00006 -0.00104 -0.00002 -0.00105 -3.03602 D33 -0.00844 0.00000 -0.00003 0.00008 0.00006 -0.00838 D34 -3.14051 0.00000 -0.00004 0.00019 0.00014 -3.14036 D35 3.13109 0.00000 0.00000 -0.00001 -0.00000 3.13109 D36 -0.00098 0.00000 -0.00001 0.00009 0.00008 -0.00089 D37 -0.00268 0.00000 -0.00001 0.00013 0.00011 -0.00257 D38 -3.13364 -0.00000 -0.00005 -0.00003 -0.00008 -3.13372 D39 3.12934 0.00000 0.00000 0.00003 0.00003 3.12936 D40 -0.00162 -0.00000 -0.00004 -0.00013 -0.00017 -0.00179 D41 0.00686 -0.00000 0.00002 -0.00018 -0.00017 0.00669 D42 -3.12805 -0.00000 0.00001 -0.00015 -0.00014 -3.12818 D43 3.13782 0.00000 0.00006 -0.00003 0.00003 3.13785 D44 0.00292 0.00000 0.00005 0.00001 0.00006 0.00298 D45 0.00001 0.00000 0.00002 0.00003 0.00004 0.00006 D46 -3.11446 -0.00000 0.00013 -0.00015 -0.00003 -3.11449 D47 3.13494 0.00000 0.00002 -0.00001 0.00001 3.13495 D48 0.02046 -0.00000 0.00013 -0.00019 -0.00006 0.02041 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001921 0.001800 NO RMS Displacement 0.000415 0.001200 YES Predicted change in Energy=-5.538125D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010357 0.120503 -0.043691 2 6 0 0.007744 0.164598 1.459423 3 6 0 1.374129 -0.021642 2.180285 4 6 0 2.599690 -0.236639 1.288835 5 1 0 3.471422 -0.431944 1.917733 6 1 0 2.474547 -1.087440 0.616545 7 1 0 2.821627 0.638300 0.677258 8 6 0 -0.566522 -0.994749 -0.672422 9 6 0 -0.566287 -1.108563 -2.059971 10 6 0 -0.016264 -0.099242 -2.839289 11 6 0 0.529985 1.024494 -2.222856 12 6 0 0.532844 1.133184 -0.839451 13 1 0 0.937244 2.022383 -0.371719 14 1 0 0.949807 1.821997 -2.824468 15 1 0 -0.020340 -0.180013 -3.919685 16 1 0 -1.004307 -1.982162 -2.527951 17 1 0 -1.006942 -1.783084 -0.071520 18 1 0 1.555788 0.832997 2.831118 19 1 0 1.265200 -0.883761 2.844121 20 35 0 -0.876453 1.868813 2.107932 21 1 0 -0.692995 -0.577001 1.829599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503869 0.000000 3 C 2.623561 1.556064 0.000000 4 C 2.952206 2.628360 1.530656 0.000000 5 H 4.034249 3.544429 2.153119 1.092507 0.000000 6 H 2.840736 2.891913 2.189093 1.091557 1.765368 7 H 2.967829 2.958734 2.188576 1.090321 1.762508 8 C 1.395854 2.493718 3.584829 3.800811 4.830181 9 C 2.425911 3.786368 4.788150 4.690220 5.708155 10 C 2.804227 4.306868 5.209159 4.889121 5.907952 11 C 2.420316 3.817241 4.603763 4.266862 5.283724 12 C 1.397792 2.549256 3.340687 3.267701 4.322838 13 H 2.150046 2.769190 3.298732 3.259501 4.205635 14 H 3.398488 4.688942 5.350384 4.886651 5.824712 15 H 3.887640 5.390208 6.259334 5.830648 6.806712 16 H 3.403040 4.640255 5.627440 5.532043 6.496108 17 H 2.148860 2.677095 3.720592 4.153295 5.083153 18 H 3.350371 2.173648 1.089492 2.147672 2.470628 19 H 3.312860 2.144211 1.093523 2.149080 2.435108 20 Br 2.904512 2.026504 2.940098 4.145772 4.922771 21 H 2.112279 1.085373 2.168963 3.354109 4.167874 6 7 8 9 10 6 H 0.000000 7 H 1.761343 0.000000 8 C 3.304259 3.996003 0.000000 9 C 4.051031 4.692751 1.392209 0.000000 10 C 4.373038 4.578613 2.408325 1.388738 0.000000 11 C 4.037794 3.716373 2.771915 2.403805 1.393255 12 C 3.289575 2.789954 2.400958 2.779062 2.412414 13 H 3.607071 2.562603 3.384497 3.861816 3.391072 14 H 4.757124 4.143300 3.855466 3.386913 2.150505 15 H 5.255975 5.466105 3.392172 2.149140 1.083419 16 H 4.773972 5.637194 2.147004 1.083532 2.149081 17 H 3.616368 4.591482 1.084677 2.145481 3.387818 18 H 3.071894 2.505867 4.485494 5.674118 5.957679 19 H 2.542853 3.071551 3.966560 5.239751 5.878670 20 Br 4.710931 4.151720 4.003300 5.131509 5.393344 21 H 3.430068 3.893252 2.539807 3.927769 4.741807 11 12 13 14 15 11 C 0.000000 12 C 1.387671 0.000000 13 H 2.142043 1.083046 0.000000 14 H 1.083605 2.142105 2.460953 0.000000 15 H 2.152423 3.393868 4.284341 2.479663 0.000000 16 H 3.389264 3.862543 4.945233 4.286969 2.480495 17 H 3.856538 3.386041 4.283872 4.940060 4.283876 18 H 5.160581 3.822251 3.472089 5.773300 7.005977 19 H 5.464085 4.262993 4.346821 6.289157 6.920762 20 Br 4.631054 3.348781 3.075996 5.259847 6.423611 21 H 4.525799 3.398712 3.776278 5.487653 5.802097 16 17 18 19 20 16 H 0.000000 17 H 2.464486 0.000000 18 H 6.572581 4.672984 0.000000 19 H 5.934332 3.804257 1.741227 0.000000 20 Br 6.028081 4.254808 2.740750 3.564451 0.000000 21 H 4.589078 2.273203 2.836928 2.226630 2.468427 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4435916 0.5873860 0.5023407 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 744.6526709127 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.01D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.000012 0.000000 0.000099 Rot= 1.000000 -0.000017 -0.000002 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82677759 A.U. after 7 cycles NFock= 7 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094631 0.000607594 -0.000025997 2 6 -0.000181137 -0.001131520 0.000042687 3 6 0.000180537 0.001129230 -0.000036650 4 6 -0.000093276 -0.000586843 0.000026724 5 1 -0.000001440 -0.000001756 -0.000000092 6 1 0.000000762 -0.000000504 -0.000002514 7 1 -0.000001486 0.000000969 -0.000001819 8 6 -0.000003552 -0.000004152 -0.000026664 9 6 -0.000004887 -0.000007371 0.000026806 10 6 0.000013590 0.000020355 -0.000001506 11 6 -0.000004104 -0.000008745 -0.000020962 12 6 -0.000004377 -0.000004457 0.000020898 13 1 0.000003053 -0.000000029 -0.000002204 14 1 0.000000285 0.000001451 0.000003775 15 1 -0.000002762 -0.000003754 0.000000006 16 1 0.000001004 0.000001016 -0.000002534 17 1 0.000001318 -0.000000721 0.000005047 18 1 0.000002678 -0.000002547 -0.000001032 19 1 0.000000185 0.000000631 0.000000688 20 35 0.000000800 -0.000005188 -0.000003107 21 1 -0.000001823 -0.000003658 -0.000001548 ------------------------------------------------------------------- Cartesian Forces: Max 0.001131520 RMS 0.000230940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000538652 RMS 0.000088948 Search for a local minimum. Step number 10 out of a maximum of 115 on scan point 1 out of 61 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 5 6 7 8 9 10 DE= -6.26D-08 DEPred=-5.54D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.31D-03 DXMaxT set to 4.98D-01 ITU= 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00321 0.00447 0.01453 0.01843 0.02154 Eigenvalues --- 0.02177 0.02199 0.02202 0.02215 0.02230 Eigenvalues --- 0.02237 0.02313 0.04240 0.04867 0.05351 Eigenvalues --- 0.05679 0.05841 0.09136 0.11232 0.12158 Eigenvalues --- 0.12345 0.15394 0.15916 0.15993 0.15999 Eigenvalues --- 0.16013 0.16036 0.16049 0.16479 0.18279 Eigenvalues --- 0.21898 0.22011 0.22485 0.23364 0.23885 Eigenvalues --- 0.27441 0.28620 0.31423 0.33408 0.33929 Eigenvalues --- 0.34538 0.34614 0.34794 0.34999 0.35078 Eigenvalues --- 0.35466 0.35569 0.35574 0.35585 0.35909 Eigenvalues --- 0.41393 0.42584 0.42736 0.46661 0.46894 Eigenvalues --- 0.474661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-5.30876954D-09. 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: 1.19460 -0.22878 0.01828 0.01589 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016903 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84190 0.00000 0.00001 0.00000 0.00001 2.84191 R2 2.63778 0.00000 0.00001 0.00001 0.00002 2.63780 R3 2.64144 -0.00001 0.00000 -0.00003 -0.00002 2.64142 R4 2.94053 0.00001 -0.00006 0.00009 0.00003 2.94056 R5 3.82954 -0.00001 0.00003 -0.00009 -0.00006 3.82948 R6 2.05106 0.00000 0.00001 0.00000 0.00001 2.05107 R7 2.89252 -0.00001 0.00000 -0.00003 -0.00003 2.89250 R8 2.05884 -0.00000 0.00002 -0.00003 -0.00000 2.05884 R9 2.06646 -0.00000 -0.00000 0.00000 -0.00000 2.06646 R10 2.06454 -0.00000 -0.00000 -0.00000 -0.00000 2.06454 R11 2.06274 0.00000 0.00001 0.00000 0.00001 2.06275 R12 2.06041 0.00000 -0.00001 0.00001 0.00000 2.06041 R13 2.63089 -0.00002 -0.00002 -0.00003 -0.00005 2.63084 R14 2.04974 0.00000 0.00000 0.00001 0.00001 2.04975 R15 2.62433 0.00001 0.00002 0.00002 0.00004 2.62437 R16 2.04758 -0.00000 -0.00000 0.00000 -0.00000 2.04758 R17 2.63287 -0.00001 -0.00002 -0.00002 -0.00003 2.63284 R18 2.04736 0.00000 0.00000 -0.00000 0.00000 2.04737 R19 2.62232 0.00001 0.00001 0.00002 0.00003 2.62235 R20 2.04772 -0.00000 -0.00000 -0.00000 -0.00000 2.04771 R21 2.04666 0.00000 0.00001 -0.00001 0.00000 2.04666 A1 2.06966 0.00001 0.00008 -0.00005 0.00003 2.06969 A2 2.14491 -0.00001 -0.00006 0.00003 -0.00003 2.14488 A3 2.06833 0.00000 -0.00002 0.00002 -0.00000 2.06833 A4 2.06019 -0.00000 0.00001 -0.00001 0.00000 2.06019 A5 1.91693 -0.00019 -0.00004 0.00002 -0.00002 1.91691 A6 1.88923 0.00020 0.00002 -0.00004 -0.00002 1.88921 A7 1.91297 -0.00001 0.00002 0.00000 0.00002 1.91299 A8 1.90408 0.00002 -0.00000 0.00000 0.00000 1.90408 A9 1.75561 -0.00000 -0.00001 0.00003 0.00002 1.75563 A10 2.03766 0.00000 -0.00000 0.00001 0.00001 2.03766 A11 1.90632 -0.00001 -0.00001 0.00004 0.00003 1.90635 A12 1.86306 0.00000 0.00003 -0.00004 -0.00001 1.86305 A13 1.90137 0.00020 -0.00001 -0.00001 -0.00002 1.90135 A14 1.89924 -0.00021 0.00002 -0.00002 0.00000 1.89924 A15 1.84669 0.00000 -0.00003 0.00002 -0.00001 1.84668 A16 1.90575 -0.00000 0.00004 -0.00003 0.00001 1.90576 A17 1.95669 0.00000 -0.00001 0.00001 0.00001 1.95669 A18 1.95729 -0.00000 -0.00001 0.00001 0.00000 1.95729 A19 1.88250 -0.00000 -0.00001 -0.00000 -0.00001 1.88249 A20 1.87961 0.00000 -0.00000 0.00002 0.00002 1.87962 A21 1.87899 -0.00000 -0.00001 -0.00001 -0.00002 1.87897 A22 2.11084 -0.00000 0.00001 -0.00001 -0.00000 2.11083 A23 2.08626 -0.00000 -0.00003 -0.00000 -0.00004 2.08622 A24 2.08609 0.00000 0.00002 0.00001 0.00004 2.08613 A25 2.09433 0.00000 0.00001 0.00000 0.00001 2.09434 A26 2.09013 0.00000 0.00001 0.00001 0.00002 2.09015 A27 2.09869 -0.00000 -0.00001 -0.00001 -0.00003 2.09866 A28 2.08655 0.00000 0.00000 -0.00000 0.00000 2.08655 A29 2.09894 -0.00000 -0.00001 -0.00003 -0.00004 2.09890 A30 2.09765 0.00000 0.00001 0.00003 0.00003 2.09768 A31 2.10025 -0.00000 -0.00001 0.00000 -0.00001 2.10024 A32 2.09423 0.00001 0.00001 0.00003 0.00004 2.09427 A33 2.08868 -0.00000 0.00000 -0.00003 -0.00003 2.08866 A34 2.10598 0.00000 0.00002 -0.00001 0.00001 2.10599 A35 2.08755 0.00000 0.00000 0.00002 0.00003 2.08758 A36 2.08934 -0.00000 -0.00002 -0.00001 -0.00003 2.08931 D1 1.88293 0.00013 0.00018 0.00008 0.00025 1.88318 D2 -2.19069 -0.00007 0.00018 0.00009 0.00027 -2.19042 D3 -0.28933 -0.00006 0.00016 0.00011 0.00027 -0.28906 D4 -1.23230 0.00013 0.00021 -0.00000 0.00021 -1.23209 D5 0.97726 -0.00007 0.00021 0.00001 0.00023 0.97749 D6 2.87862 -0.00006 0.00020 0.00003 0.00023 2.87885 D7 -3.10150 -0.00000 -0.00003 -0.00001 -0.00004 -3.10154 D8 0.04222 -0.00000 -0.00002 -0.00005 -0.00007 0.04215 D9 0.01490 -0.00000 -0.00007 0.00007 0.00000 0.01490 D10 -3.12456 -0.00000 -0.00006 0.00003 -0.00003 -3.12459 D11 3.10452 0.00000 0.00002 0.00003 0.00005 3.10457 D12 -0.06409 0.00000 0.00005 0.00004 0.00009 -0.06399 D13 -0.01073 0.00000 0.00005 -0.00005 0.00000 -0.01072 D14 3.10385 0.00000 0.00009 -0.00004 0.00005 3.10390 D15 -0.00000 -0.00054 0.00000 0.00000 0.00000 -0.00000 D16 2.16604 -0.00027 -0.00002 0.00003 0.00000 2.16604 D17 -2.12807 -0.00027 -0.00005 0.00005 0.00000 -2.12807 D18 -2.21147 -0.00025 0.00003 -0.00002 0.00000 -2.21147 D19 -0.04543 0.00001 0.00000 0.00000 0.00001 -0.04543 D20 1.94364 0.00001 -0.00002 0.00002 0.00001 1.94365 D21 2.16489 -0.00025 0.00003 -0.00006 -0.00003 2.16486 D22 -1.95225 0.00001 0.00000 -0.00003 -0.00003 -1.95228 D23 0.03682 0.00001 -0.00002 -0.00001 -0.00003 0.03679 D24 -3.06322 0.00011 0.00003 0.00004 0.00007 -3.06315 D25 -0.97814 0.00011 0.00004 0.00002 0.00007 -0.97808 D26 1.13812 0.00010 0.00002 0.00003 0.00005 1.13817 D27 1.05140 -0.00005 0.00006 -0.00001 0.00004 1.05145 D28 3.13648 -0.00005 0.00007 -0.00003 0.00004 3.13652 D29 -1.03044 -0.00006 0.00004 -0.00002 0.00002 -1.03042 D30 -0.95418 -0.00005 0.00009 -0.00002 0.00006 -0.95411 D31 1.13090 -0.00005 0.00009 -0.00004 0.00006 1.13096 D32 -3.03602 -0.00005 0.00007 -0.00003 0.00004 -3.03598 D33 -0.00838 0.00000 0.00002 -0.00003 -0.00000 -0.00838 D34 -3.14036 0.00000 0.00004 -0.00005 -0.00000 -3.14036 D35 3.13109 0.00000 0.00001 0.00002 0.00003 3.13112 D36 -0.00089 0.00000 0.00003 -0.00000 0.00003 -0.00086 D37 -0.00257 -0.00000 0.00004 -0.00004 -0.00000 -0.00257 D38 -3.13372 0.00000 -0.00002 0.00004 0.00002 -3.13370 D39 3.12936 0.00000 0.00001 -0.00002 -0.00001 3.12936 D40 -0.00179 0.00000 -0.00004 0.00006 0.00002 -0.00177 D41 0.00669 0.00000 -0.00005 0.00006 0.00001 0.00670 D42 -3.12818 -0.00000 -0.00005 0.00004 -0.00000 -3.12818 D43 3.13785 -0.00000 0.00000 -0.00002 -0.00002 3.13784 D44 0.00298 -0.00000 0.00001 -0.00003 -0.00003 0.00295 D45 0.00006 -0.00000 0.00001 -0.00002 -0.00001 0.00005 D46 -3.11449 -0.00000 -0.00003 -0.00003 -0.00006 -3.11455 D47 3.13495 -0.00000 0.00000 0.00000 0.00000 3.13496 D48 0.02041 -0.00000 -0.00003 -0.00001 -0.00005 0.02036 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000590 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-2.386950D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5039 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3959 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3978 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5561 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0265 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0854 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5307 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0895 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0935 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0925 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0916 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0903 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3922 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0847 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3887 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3933 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3877 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.083 -DE/DX = 0.0 ! ! A1 A(2,1,8) 118.5825 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.8944 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.5064 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.04 -DE/DX = 0.0 ! ! A5 A(1,2,20) 109.8318 -DE/DX = -0.0002 ! ! A6 A(1,2,21) 108.2451 -DE/DX = 0.0002 ! ! A7 A(3,2,20) 109.605 -DE/DX = 0.0 ! ! A8 A(3,2,21) 109.0955 -DE/DX = 0.0 ! ! A9 A(20,2,21) 100.589 -DE/DX = 0.0 ! ! A10 A(2,3,4) 116.7493 -DE/DX = 0.0 ! ! A11 A(2,3,18) 109.2242 -DE/DX = 0.0 ! ! A12 A(2,3,19) 106.7452 -DE/DX = 0.0 ! ! A13 A(4,3,18) 108.9406 -DE/DX = 0.0002 ! ! A14 A(4,3,19) 108.8185 -DE/DX = -0.0002 ! ! A15 A(18,3,19) 105.8076 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.1917 -DE/DX = 0.0 ! ! A17 A(3,4,6) 112.1099 -DE/DX = 0.0 ! ! A18 A(3,4,7) 112.1443 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.8593 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.6935 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.6581 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.9419 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.5338 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.5241 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.9962 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7555 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.2459 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.5507 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2604 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1862 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.3355 -DE/DX = 0.0 ! ! A32 A(10,11,14) 119.9907 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.6727 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6639 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.6077 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.7103 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 107.8838 -DE/DX = 0.0001 ! ! D2 D(8,1,2,20) -125.5175 -DE/DX = -0.0001 ! ! D3 D(8,1,2,21) -16.5773 -DE/DX = -0.0001 ! ! D4 D(12,1,2,3) -70.6058 -DE/DX = 0.0001 ! ! D5 D(12,1,2,20) 55.9929 -DE/DX = -0.0001 ! ! D6 D(12,1,2,21) 164.933 -DE/DX = -0.0001 ! ! D7 D(2,1,8,9) -177.703 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 2.4188 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.8538 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.0243 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 177.8761 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -3.6719 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.6146 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 177.8373 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -0.0001 -DE/DX = -0.0005 ! ! D16 D(1,2,3,18) 124.1049 -DE/DX = -0.0003 ! ! D17 D(1,2,3,19) -121.9295 -DE/DX = -0.0003 ! ! D18 D(20,2,3,4) -126.708 -DE/DX = -0.0003 ! ! D19 D(20,2,3,18) -2.603 -DE/DX = 0.0 ! ! D20 D(20,2,3,19) 111.3626 -DE/DX = 0.0 ! ! D21 D(21,2,3,4) 124.039 -DE/DX = -0.0003 ! ! D22 D(21,2,3,18) -111.8559 -DE/DX = 0.0 ! ! D23 D(21,2,3,19) 2.1097 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -175.5096 -DE/DX = 0.0001 ! ! D25 D(2,3,4,6) -56.0434 -DE/DX = 0.0001 ! ! D26 D(2,3,4,7) 65.2096 -DE/DX = 0.0001 ! ! D27 D(18,3,4,5) 60.2409 -DE/DX = -0.0001 ! ! D28 D(18,3,4,6) 179.7071 -DE/DX = -0.0001 ! ! D29 D(18,3,4,7) -59.0399 -DE/DX = -0.0001 ! ! D30 D(19,3,4,5) -54.6704 -DE/DX = 0.0 ! ! D31 D(19,3,4,6) 64.7958 -DE/DX = 0.0 ! ! D32 D(19,3,4,7) -173.9512 -DE/DX = -0.0001 ! ! D33 D(1,8,9,10) -0.4802 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) -179.9294 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.398 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.0512 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.1472 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.5491 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.2993 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) -0.1026 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.3834 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.2316 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.7857 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.1707 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) 0.0033 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.447 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.6196 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 1.1692 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01503475 RMS(Int)= 0.00824157 Iteration 2 RMS(Cart)= 0.00021789 RMS(Int)= 0.00824065 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00824065 Iteration 1 RMS(Cart)= 0.00977813 RMS(Int)= 0.00535833 Iteration 2 RMS(Cart)= 0.00636101 RMS(Int)= 0.00593625 Iteration 3 RMS(Cart)= 0.00413745 RMS(Int)= 0.00681841 Iteration 4 RMS(Cart)= 0.00269101 RMS(Int)= 0.00753465 Iteration 5 RMS(Cart)= 0.00175020 RMS(Int)= 0.00804424 Iteration 6 RMS(Cart)= 0.00113830 RMS(Int)= 0.00839064 Iteration 7 RMS(Cart)= 0.00074033 RMS(Int)= 0.00862146 Iteration 8 RMS(Cart)= 0.00048150 RMS(Int)= 0.00877372 Iteration 9 RMS(Cart)= 0.00031316 RMS(Int)= 0.00887360 Iteration 10 RMS(Cart)= 0.00020367 RMS(Int)= 0.00893892 Iteration 11 RMS(Cart)= 0.00013246 RMS(Int)= 0.00898154 Iteration 12 RMS(Cart)= 0.00008615 RMS(Int)= 0.00900932 Iteration 13 RMS(Cart)= 0.00005603 RMS(Int)= 0.00902741 Iteration 14 RMS(Cart)= 0.00003644 RMS(Int)= 0.00903919 Iteration 15 RMS(Cart)= 0.00002370 RMS(Int)= 0.00904686 Iteration 16 RMS(Cart)= 0.00001542 RMS(Int)= 0.00905184 Iteration 17 RMS(Cart)= 0.00001003 RMS(Int)= 0.00905509 Iteration 18 RMS(Cart)= 0.00000652 RMS(Int)= 0.00905720 Iteration 19 RMS(Cart)= 0.00000424 RMS(Int)= 0.00905857 Iteration 20 RMS(Cart)= 0.00000276 RMS(Int)= 0.00905946 Iteration 21 RMS(Cart)= 0.00000179 RMS(Int)= 0.00906004 Iteration 22 RMS(Cart)= 0.00000117 RMS(Int)= 0.00906042 Iteration 23 RMS(Cart)= 0.00000076 RMS(Int)= 0.00906067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009322 0.123383 -0.046500 2 6 0 0.008906 0.179029 1.456237 3 6 0 1.365921 -0.058549 2.179906 4 6 0 2.604743 -0.190690 1.290325 5 1 0 3.473254 -0.412313 1.914991 6 1 0 2.502754 -0.996429 0.560659 7 1 0 2.816730 0.727626 0.741609 8 6 0 -0.583269 -0.987628 -0.666753 9 6 0 -0.584359 -1.112303 -2.053344 10 6 0 -0.017745 -0.118144 -2.840297 11 6 0 0.546413 1.001398 -2.232434 12 6 0 0.550518 1.120862 -0.849899 13 1 0 0.969160 2.007033 -0.388972 14 1 0 0.979345 1.787280 -2.840042 15 1 0 -0.022765 -0.207338 -3.920030 16 1 0 -1.036307 -1.982335 -2.514701 17 1 0 -1.036606 -1.763995 -0.059872 18 1 0 1.558474 0.766519 2.865009 19 1 0 1.235808 -0.943900 2.808567 20 35 0 -0.858433 1.868915 2.162596 21 1 0 -0.703662 -0.567397 1.792774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503877 0.000000 3 C 2.623219 1.556158 0.000000 4 C 2.952809 2.627278 1.530849 0.000000 5 H 4.032710 3.544269 2.153179 1.092536 0.000000 6 H 2.816584 2.898799 2.189514 1.091802 1.765582 7 H 2.995463 2.948818 2.188977 1.090565 1.762756 8 C 1.395877 2.493762 3.572954 3.824747 4.842703 9 C 2.425904 3.786379 4.778535 4.711674 5.718557 10 C 2.804231 4.306882 5.207737 4.893337 5.906469 11 C 2.420343 3.817263 4.611272 4.250603 5.269356 12 C 1.397797 2.549247 3.351957 3.243542 4.305534 13 H 2.150082 2.769203 3.320118 3.213278 4.175160 14 H 3.398513 4.688948 5.362500 4.859445 5.802424 15 H 3.887646 5.390226 6.257780 5.835398 6.805265 16 H 3.403052 4.640292 5.613465 5.562865 6.513316 17 H 2.148880 2.677130 3.700984 4.190196 5.105483 18 H 3.368753 2.175073 1.089579 2.119094 2.441016 19 H 3.292545 2.143608 1.093613 2.178617 2.467231 20 Br 2.940744 2.026557 2.943326 4.122671 4.901920 21 H 2.083798 1.085432 2.166095 3.367478 4.181580 6 7 8 9 10 6 H 0.000000 7 H 1.761730 0.000000 8 C 3.321168 4.060243 0.000000 9 C 4.046814 4.771217 1.392185 0.000000 10 C 4.323286 4.645388 2.408343 1.388777 0.000000 11 C 3.952208 3.751563 2.771960 2.403841 1.393250 12 C 3.206840 2.797007 2.400989 2.779074 2.412414 13 H 3.503497 2.515673 3.384552 3.861841 3.391070 14 H 4.651298 4.162580 3.855523 3.386981 2.150541 15 H 5.203603 5.537849 3.392172 2.149155 1.083422 16 H 4.791117 5.726547 2.146997 1.083542 2.149114 17 H 3.674409 4.658191 1.084696 2.145498 3.387871 18 H 3.051177 2.468512 4.487476 5.684356 5.984782 19 H 2.580892 3.092836 3.922857 5.194185 5.844907 20 Br 4.698295 4.102264 4.029984 5.170777 5.448312 21 H 3.461687 3.895535 2.498072 3.886359 4.705068 11 12 13 14 15 11 C 0.000000 12 C 1.387693 0.000000 13 H 2.142048 1.083057 0.000000 14 H 1.083617 2.142118 2.460922 0.000000 15 H 2.152438 3.393888 4.284358 2.479738 0.000000 16 H 3.389298 3.862566 4.945268 4.287038 2.480490 17 H 3.856602 3.386076 4.283930 4.940137 4.283909 18 H 5.202246 3.865498 3.531934 5.824512 7.034591 19 H 5.447123 4.256436 4.359285 6.279483 6.884806 20 Br 4.694941 3.408791 3.141604 5.330148 6.481320 21 H 4.497345 3.377412 3.766436 5.462600 5.764495 16 17 18 19 20 16 H 0.000000 17 H 2.464520 0.000000 18 H 6.574981 4.657561 0.000000 19 H 5.880309 3.750248 1.741503 0.000000 20 Br 6.061425 4.262528 2.747745 3.565817 0.000000 21 H 4.546102 2.230470 2.836596 2.221516 2.469076 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4600960 0.5763517 0.4971928 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 742.7486545508 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.01D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.004276 0.000545 0.030909 Rot= 0.999995 -0.001362 -0.002592 0.000780 Ang= -0.35 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82605750 A.U. after 11 cycles NFock= 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000866585 0.004995795 -0.000272824 2 6 -0.001919143 -0.007117665 0.000542013 3 6 0.001184365 0.007500472 -0.000429022 4 6 -0.000576260 -0.005116114 -0.000120516 5 1 0.000071639 0.000047414 -0.000069815 6 1 0.000563795 0.000116655 -0.000139086 7 1 -0.000524355 0.000043910 0.000529983 8 6 -0.000107263 0.000006214 -0.000025438 9 6 0.000116631 -0.000075940 0.000181735 10 6 0.000091333 0.000144490 0.000061533 11 6 0.000016905 0.000151310 -0.000216567 12 6 -0.000447883 0.000055566 -0.000177226 13 1 -0.000057844 0.000034594 0.000042985 14 1 -0.000013731 -0.000014913 -0.000041840 15 1 0.000000099 -0.000001669 0.000005894 16 1 0.000016368 0.000002035 0.000027766 17 1 -0.000047773 -0.000009050 -0.000018823 18 1 -0.002659117 -0.000264207 0.001755765 19 1 0.002445886 -0.000899373 -0.001865834 20 35 0.001027471 -0.000507654 -0.002898898 21 1 -0.000047706 0.000908131 0.003128214 ------------------------------------------------------------------- Cartesian Forces: Max 0.007500472 RMS 0.001812427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004503432 RMS 0.001047993 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 2 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00321 0.00450 0.01446 0.01844 0.02154 Eigenvalues --- 0.02177 0.02199 0.02202 0.02215 0.02230 Eigenvalues --- 0.02237 0.02312 0.04240 0.04939 0.05322 Eigenvalues --- 0.05674 0.05761 0.09157 0.11137 0.12084 Eigenvalues --- 0.12334 0.15392 0.15916 0.15994 0.15999 Eigenvalues --- 0.16013 0.16036 0.16049 0.16480 0.18489 Eigenvalues --- 0.21903 0.22011 0.22577 0.23372 0.23877 Eigenvalues --- 0.27563 0.28645 0.31418 0.33419 0.33928 Eigenvalues --- 0.34538 0.34614 0.34796 0.35005 0.35080 Eigenvalues --- 0.35466 0.35569 0.35574 0.35585 0.35913 Eigenvalues --- 0.41392 0.42584 0.42737 0.46661 0.46894 Eigenvalues --- 0.474651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.17004760D-03 EMin= 3.20545506D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02379854 RMS(Int)= 0.00050675 Iteration 2 RMS(Cart)= 0.00065219 RMS(Int)= 0.00011838 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00011838 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84192 0.00023 0.00000 0.00164 0.00164 2.84355 R2 2.63783 -0.00005 0.00000 -0.00101 -0.00101 2.63682 R3 2.64145 0.00015 0.00000 0.00131 0.00131 2.64277 R4 2.94071 0.00007 0.00000 0.00043 0.00043 2.94115 R5 3.82964 -0.00187 0.00000 -0.00849 -0.00849 3.82115 R6 2.05117 0.00038 0.00000 0.00083 0.00083 2.05200 R7 2.89288 -0.00007 0.00000 0.00014 0.00014 2.89302 R8 2.05901 0.00043 0.00000 0.00027 0.00027 2.05928 R9 2.06663 -0.00064 0.00000 -0.00174 -0.00174 2.06489 R10 2.06459 0.00001 0.00000 -0.00021 -0.00021 2.06438 R11 2.06321 -0.00005 0.00000 0.00002 0.00002 2.06322 R12 2.06087 -0.00033 0.00000 -0.00050 -0.00050 2.06037 R13 2.63085 -0.00012 0.00000 0.00058 0.00058 2.63143 R14 2.04978 0.00002 0.00000 0.00007 0.00007 2.04985 R15 2.62441 0.00014 0.00000 -0.00049 -0.00049 2.62391 R16 2.04760 -0.00002 0.00000 -0.00008 -0.00008 2.04752 R17 2.63286 -0.00013 0.00000 0.00042 0.00042 2.63328 R18 2.04737 -0.00001 0.00000 0.00002 0.00002 2.04739 R19 2.62236 0.00008 0.00000 -0.00049 -0.00049 2.62187 R20 2.04774 0.00001 0.00000 0.00003 0.00003 2.04777 R21 2.04668 0.00002 0.00000 -0.00041 -0.00041 2.04627 A1 2.06968 -0.00007 0.00000 -0.00127 -0.00127 2.06841 A2 2.14488 0.00013 0.00000 0.00155 0.00155 2.14643 A3 2.06834 -0.00005 0.00000 -0.00023 -0.00023 2.06810 A4 2.05964 0.00098 0.00000 0.00051 0.00015 2.05979 A5 1.95407 -0.00450 0.00000 -0.03229 -0.03235 1.92171 A6 1.85085 0.00310 0.00000 0.03528 0.03528 1.88613 A7 1.91605 0.00192 0.00000 -0.00269 -0.00306 1.91299 A8 1.90001 -0.00181 0.00000 0.00120 0.00089 1.90090 A9 1.75626 0.00030 0.00000 0.00111 0.00144 1.75769 A10 2.03602 0.00108 0.00000 0.00425 0.00394 2.03996 A11 1.90806 -0.00205 0.00000 0.00076 0.00036 1.90841 A12 1.86207 0.00140 0.00000 -0.00133 -0.00159 1.86048 A13 1.86266 0.00281 0.00000 0.03212 0.03209 1.89475 A14 1.93954 -0.00349 0.00000 -0.03554 -0.03547 1.90407 A15 1.84690 0.00010 0.00000 -0.00058 -0.00025 1.84665 A16 1.90558 0.00014 0.00000 -0.00157 -0.00159 1.90399 A17 1.95678 0.00107 0.00000 0.00913 0.00914 1.96591 A18 1.95735 -0.00118 0.00000 -0.00826 -0.00826 1.94909 A19 1.88249 -0.00038 0.00000 -0.00002 -0.00003 1.88246 A20 1.87965 0.00026 0.00000 -0.00014 -0.00017 1.87948 A21 1.87898 0.00009 0.00000 0.00083 0.00085 1.87983 A22 2.11083 -0.00007 0.00000 -0.00033 -0.00033 2.11049 A23 2.08623 0.00007 0.00000 0.00080 0.00080 2.08703 A24 2.08613 0.00000 0.00000 -0.00046 -0.00046 2.08566 A25 2.09434 0.00010 0.00000 0.00051 0.00050 2.09484 A26 2.09014 -0.00007 0.00000 -0.00066 -0.00066 2.08948 A27 2.09867 -0.00003 0.00000 0.00014 0.00014 2.09881 A28 2.08656 0.00005 0.00000 0.00011 0.00011 2.08667 A29 2.09890 -0.00003 0.00000 0.00018 0.00018 2.09908 A30 2.09767 -0.00002 0.00000 -0.00029 -0.00029 2.09738 A31 2.10023 -0.00019 0.00000 -0.00067 -0.00067 2.09956 A32 2.09428 0.00005 0.00000 -0.00048 -0.00048 2.09381 A33 2.08866 0.00014 0.00000 0.00114 0.00114 2.08980 A34 2.10599 0.00015 0.00000 0.00060 0.00060 2.10658 A35 2.08758 -0.00012 0.00000 -0.00118 -0.00118 2.08640 A36 2.08930 -0.00003 0.00000 0.00056 0.00056 2.08986 D1 1.85718 0.00035 0.00000 0.00737 0.00736 1.86453 D2 -2.17651 -0.00043 0.00000 -0.02870 -0.02841 -2.20491 D3 -0.27697 -0.00044 0.00000 -0.02316 -0.02344 -0.30040 D4 -1.25810 0.00023 0.00000 0.00532 0.00531 -1.25279 D5 0.99140 -0.00055 0.00000 -0.03075 -0.03046 0.96095 D6 2.89094 -0.00056 0.00000 -0.02521 -0.02549 2.86546 D7 -3.10154 0.00002 0.00000 0.00047 0.00047 -3.10107 D8 0.04215 -0.00004 0.00000 -0.00062 -0.00062 0.04153 D9 0.01490 0.00014 0.00000 0.00246 0.00246 0.01736 D10 -3.12459 0.00007 0.00000 0.00137 0.00137 -3.12323 D11 3.10457 0.00003 0.00000 0.00112 0.00112 3.10569 D12 -0.06399 0.00002 0.00000 0.00011 0.00011 -0.06388 D13 -0.01072 -0.00008 0.00000 -0.00091 -0.00091 -0.01164 D14 3.10390 -0.00010 0.00000 -0.00192 -0.00192 3.10198 D15 0.10472 -0.00425 0.00000 0.00000 0.00000 0.10472 D16 2.21908 -0.00138 0.00000 0.04625 0.04622 2.26530 D17 -2.07445 -0.00154 0.00000 0.04525 0.04528 -2.02918 D18 -2.16244 -0.00050 0.00000 0.04921 0.04923 -2.11321 D19 -0.04807 0.00236 0.00000 0.09546 0.09545 0.04738 D20 1.94158 0.00221 0.00000 0.09445 0.09451 2.03608 D21 2.21369 -0.00088 0.00000 0.04862 0.04860 2.26229 D22 -1.95513 0.00198 0.00000 0.09487 0.09482 -1.86031 D23 0.03452 0.00183 0.00000 0.09387 0.09388 0.12839 D24 -3.08340 -0.00006 0.00000 0.02082 0.02086 -3.06254 D25 -0.99839 0.00023 0.00000 0.02550 0.02554 -0.97285 D26 1.11797 0.00027 0.00000 0.02722 0.02724 1.14520 D27 1.06162 -0.00032 0.00000 -0.00831 -0.00852 1.05310 D28 -3.13656 -0.00003 0.00000 -0.00363 -0.00384 -3.14040 D29 -1.02020 0.00001 0.00000 -0.00191 -0.00214 -1.02234 D30 -0.94401 -0.00024 0.00000 -0.00763 -0.00745 -0.95146 D31 1.14100 0.00005 0.00000 -0.00295 -0.00277 1.13823 D32 -3.02583 0.00008 0.00000 -0.00124 -0.00107 -3.02690 D33 -0.00838 -0.00010 0.00000 -0.00265 -0.00265 -0.01104 D34 -3.14036 -0.00006 0.00000 -0.00155 -0.00155 3.14127 D35 3.13112 -0.00004 0.00000 -0.00157 -0.00157 3.12955 D36 -0.00086 0.00000 0.00000 -0.00047 -0.00047 -0.00133 D37 -0.00257 0.00000 0.00000 0.00124 0.00124 -0.00133 D38 -3.13370 0.00003 0.00000 0.00118 0.00118 -3.13252 D39 3.12936 -0.00004 0.00000 0.00013 0.00013 3.12949 D40 -0.00177 -0.00000 0.00000 0.00007 0.00007 -0.00170 D41 0.00670 0.00005 0.00000 0.00028 0.00028 0.00698 D42 -3.12818 0.00004 0.00000 0.00071 0.00071 -3.12748 D43 3.13784 0.00002 0.00000 0.00035 0.00035 3.13819 D44 0.00295 0.00001 0.00000 0.00077 0.00077 0.00373 D45 0.00005 -0.00001 0.00000 -0.00045 -0.00045 -0.00040 D46 -3.11455 0.00001 0.00000 0.00059 0.00059 -3.11395 D47 3.13496 0.00000 0.00000 -0.00088 -0.00088 3.13408 D48 0.02036 0.00002 0.00000 0.00016 0.00016 0.02052 Item Value Threshold Converged? Maximum Force 0.003009 0.000450 NO RMS Force 0.000783 0.000300 NO Maximum Displacement 0.113625 0.001800 NO RMS Displacement 0.023722 0.001200 NO Predicted change in Energy=-6.162988D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010842 0.117756 -0.046419 2 6 0 0.007232 0.170277 1.457299 3 6 0 1.366008 -0.059759 2.180594 4 6 0 2.609186 -0.182409 1.295617 5 1 0 3.471780 -0.420390 1.922262 6 1 0 2.514178 -0.968723 0.544130 7 1 0 2.825855 0.750249 0.774117 8 6 0 -0.585561 -0.991863 -0.667246 9 6 0 -0.586645 -1.115086 -2.054275 10 6 0 -0.022228 -0.119612 -2.840683 11 6 0 0.541624 1.000088 -2.232319 12 6 0 0.547315 1.117131 -0.849841 13 1 0 0.964733 2.002854 -0.387460 14 1 0 0.972187 1.787120 -2.840145 15 1 0 -0.028397 -0.207448 -3.920529 16 1 0 -1.038152 -1.985167 -2.515873 17 1 0 -1.038828 -1.769272 -0.061579 18 1 0 1.531097 0.740425 2.901666 19 1 0 1.255186 -0.973228 2.769887 20 35 0 -0.820808 1.898530 2.102468 21 1 0 -0.715362 -0.550445 1.828158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504744 0.000000 3 C 2.624274 1.556388 0.000000 4 C 2.959005 2.630721 1.530921 0.000000 5 H 4.036578 3.545161 2.151991 1.092422 0.000000 6 H 2.811567 2.901030 2.196024 1.091811 1.765480 7 H 3.019964 2.957658 2.182990 1.090302 1.762343 8 C 1.395343 2.493124 3.575980 3.835943 4.847076 9 C 2.425476 3.786291 4.781284 4.722817 5.724182 10 C 2.804351 4.307848 5.209990 4.902781 5.914744 11 C 2.421133 3.819351 4.612666 4.256695 5.278647 12 C 1.398491 2.551690 3.352442 3.247015 4.312890 13 H 2.149803 2.770972 3.318177 3.211285 4.182369 14 H 3.399710 4.691838 5.364128 4.864497 5.813913 15 H 3.887775 5.391195 6.260182 5.845140 6.814308 16 H 3.402330 4.639490 5.616403 5.574986 6.518056 17 H 2.148920 2.676394 3.705808 4.203347 5.108884 18 H 3.384745 2.175644 1.089723 2.143197 2.464341 19 H 3.274852 2.141934 1.092690 2.152250 2.436675 20 Br 2.906014 2.022066 2.936522 4.092209 4.882230 21 H 2.111132 1.085873 2.167276 3.386986 4.190218 6 7 8 9 10 6 H 0.000000 7 H 1.762074 0.000000 8 C 3.328114 4.092706 0.000000 9 C 4.048238 4.808787 1.392492 0.000000 10 C 4.314081 4.683483 2.408733 1.388515 0.000000 11 C 3.933936 3.784018 2.772700 2.403883 1.393471 12 C 3.187866 2.821983 2.400959 2.778366 2.411920 13 H 3.478349 2.526273 3.383789 3.860907 3.390761 14 H 4.628792 4.192144 3.856269 3.386791 2.150462 15 H 5.193978 5.577065 3.392578 2.149035 1.083431 16 H 4.797480 5.765162 2.146837 1.083500 2.148930 17 H 3.692101 4.688513 1.084734 2.145522 3.387960 18 H 3.073372 2.490575 4.496465 5.699921 6.010578 19 H 2.557162 3.069278 3.899049 5.165753 5.817125 20 Br 4.666014 4.047372 4.010116 5.139575 5.398645 21 H 3.500516 3.917018 2.537467 3.925388 4.739634 11 12 13 14 15 11 C 0.000000 12 C 1.387435 0.000000 13 H 2.141978 1.082839 0.000000 14 H 1.083631 2.142594 2.462165 0.000000 15 H 2.152469 3.393388 4.284195 2.479255 0.000000 16 H 3.389372 3.861815 4.944290 4.286813 2.480514 17 H 3.857369 3.386522 4.283619 4.940904 4.283895 18 H 5.234910 3.896606 3.568311 5.863134 7.062070 19 H 5.424501 4.239471 4.348594 6.258759 6.855339 20 Br 4.631825 3.346413 3.065744 5.258961 6.429585 21 H 4.524560 3.398065 3.775053 5.486810 5.799739 16 17 18 19 20 16 H 0.000000 17 H 2.463771 0.000000 18 H 6.586321 4.656599 0.000000 19 H 5.850015 3.730066 1.740718 0.000000 20 Br 6.038163 4.264201 2.740689 3.605855 0.000000 21 H 4.586199 2.271844 2.804522 2.224558 2.466545 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4539243 0.5853299 0.5038210 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 745.0697629500 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.02D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.011724 0.008906 -0.027576 Rot= 0.999979 0.004389 0.000269 0.004775 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82675364 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000256262 0.001069055 0.000070577 2 6 0.000117554 -0.001644401 0.000360238 3 6 0.000544695 0.000747548 -0.001183064 4 6 -0.000128531 -0.000004905 0.000357958 5 1 0.000180048 0.000120510 -0.000082410 6 1 -0.000536989 0.000154710 0.000527057 7 1 0.000485745 0.000014565 -0.000328532 8 6 0.000113726 -0.000317733 -0.000399409 9 6 -0.000180272 -0.000109881 0.000170376 10 6 0.000156046 0.000126564 -0.000044567 11 6 -0.000167344 -0.000281646 -0.000110448 12 6 -0.000196906 -0.000161175 0.000550635 13 1 0.000041024 0.000058486 -0.000075242 14 1 0.000019808 0.000020002 0.000105207 15 1 -0.000011493 -0.000032075 0.000005072 16 1 -0.000025025 0.000002572 -0.000051334 17 1 0.000037608 0.000028116 0.000011399 18 1 -0.000814585 -0.000298730 0.000217333 19 1 0.000306703 -0.000955354 -0.000109690 20 35 -0.000323660 0.001020280 -0.000253561 21 1 0.000125586 0.000443491 0.000262404 ------------------------------------------------------------------- Cartesian Forces: Max 0.001644401 RMS 0.000430307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001129051 RMS 0.000284869 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 2 out of 61 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= -6.96D-04 DEPred=-6.16D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 8.3782D-01 7.0168D-01 Trust test= 1.13D+00 RLast= 2.34D-01 DXMaxT set to 7.02D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00322 0.00448 0.01200 0.01844 0.02154 Eigenvalues --- 0.02177 0.02200 0.02202 0.02215 0.02230 Eigenvalues --- 0.02238 0.02314 0.04247 0.04872 0.05329 Eigenvalues --- 0.05726 0.05774 0.09164 0.11121 0.11761 Eigenvalues --- 0.12600 0.15413 0.15936 0.15996 0.15999 Eigenvalues --- 0.16012 0.16036 0.16381 0.16799 0.18359 Eigenvalues --- 0.21922 0.22018 0.22540 0.23350 0.23886 Eigenvalues --- 0.27466 0.28603 0.31450 0.33459 0.33947 Eigenvalues --- 0.34608 0.34680 0.34884 0.34992 0.35082 Eigenvalues --- 0.35466 0.35570 0.35574 0.35585 0.35916 Eigenvalues --- 0.41478 0.42591 0.42740 0.46661 0.46935 Eigenvalues --- 0.474661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.92110012D-05 EMin= 3.21596198D-03 Quartic linear search produced a step of 0.22358. Iteration 1 RMS(Cart)= 0.00832961 RMS(Int)= 0.00007427 Iteration 2 RMS(Cart)= 0.00008088 RMS(Int)= 0.00004134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004134 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84355 -0.00025 0.00037 -0.00095 -0.00058 2.84297 R2 2.63682 0.00040 -0.00023 0.00097 0.00074 2.63756 R3 2.64277 -0.00052 0.00029 -0.00137 -0.00108 2.64169 R4 2.94115 -0.00021 0.00010 -0.00087 -0.00077 2.94038 R5 3.82115 0.00092 -0.00190 0.01125 0.00935 3.83050 R6 2.05200 -0.00029 0.00019 -0.00119 -0.00100 2.05100 R7 2.89302 -0.00030 0.00003 -0.00111 -0.00108 2.89194 R8 2.05928 -0.00020 0.00006 -0.00099 -0.00093 2.05835 R9 2.06489 0.00071 -0.00039 0.00282 0.00243 2.06731 R10 2.06438 0.00007 -0.00005 0.00022 0.00017 2.06455 R11 2.06322 -0.00043 0.00000 -0.00151 -0.00150 2.06172 R12 2.06037 0.00027 -0.00011 0.00112 0.00100 2.06138 R13 2.63143 -0.00015 0.00013 -0.00027 -0.00014 2.63129 R14 2.04985 -0.00003 0.00002 -0.00010 -0.00008 2.04977 R15 2.62391 0.00002 -0.00011 -0.00005 -0.00016 2.62375 R16 2.04752 0.00003 -0.00002 0.00011 0.00010 2.04761 R17 2.63328 -0.00006 0.00009 -0.00005 0.00004 2.63332 R18 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R19 2.62187 0.00010 -0.00011 0.00014 0.00003 2.62190 R20 2.04777 -0.00004 0.00001 -0.00013 -0.00013 2.04764 R21 2.04627 0.00003 -0.00009 0.00003 -0.00006 2.04621 A1 2.06841 -0.00003 -0.00028 -0.00030 -0.00058 2.06783 A2 2.14643 0.00001 0.00035 0.00011 0.00045 2.14688 A3 2.06810 0.00001 -0.00005 0.00012 0.00007 2.06817 A4 2.05979 -0.00021 0.00003 -0.00227 -0.00235 2.05744 A5 1.92171 -0.00066 -0.00723 -0.00341 -0.01067 1.91104 A6 1.88613 0.00035 0.00789 0.00136 0.00926 1.89539 A7 1.91299 0.00060 -0.00068 0.00083 0.00002 1.91301 A8 1.90090 -0.00009 0.00020 0.00272 0.00283 1.90373 A9 1.75769 0.00005 0.00032 0.00147 0.00189 1.75959 A10 2.03996 0.00045 0.00088 0.00208 0.00285 2.04281 A11 1.90841 -0.00065 0.00008 -0.00168 -0.00176 1.90666 A12 1.86048 0.00014 -0.00036 -0.00250 -0.00294 1.85754 A13 1.89475 0.00049 0.00717 0.00559 0.01275 1.90750 A14 1.90407 -0.00058 -0.00793 -0.00447 -0.01237 1.89170 A15 1.84665 0.00010 -0.00006 0.00065 0.00072 1.84737 A16 1.90399 0.00028 -0.00036 0.00209 0.00172 1.90571 A17 1.96591 -0.00113 0.00204 -0.01075 -0.00870 1.95721 A18 1.94909 0.00091 -0.00185 0.00906 0.00722 1.95631 A19 1.88246 0.00028 -0.00001 0.00075 0.00073 1.88319 A20 1.87948 -0.00043 -0.00004 -0.00121 -0.00127 1.87821 A21 1.87983 0.00008 0.00019 0.00014 0.00035 1.88018 A22 2.11049 0.00011 -0.00007 0.00075 0.00068 2.11117 A23 2.08703 -0.00009 0.00018 -0.00063 -0.00045 2.08658 A24 2.08566 -0.00002 -0.00010 -0.00012 -0.00023 2.08544 A25 2.09484 -0.00015 0.00011 -0.00082 -0.00071 2.09413 A26 2.08948 0.00012 -0.00015 0.00075 0.00060 2.09008 A27 2.09881 0.00003 0.00003 0.00008 0.00012 2.09893 A28 2.08667 -0.00005 0.00002 -0.00027 -0.00025 2.08642 A29 2.09908 -0.00001 0.00004 -0.00015 -0.00011 2.09897 A30 2.09738 0.00006 -0.00006 0.00042 0.00036 2.09774 A31 2.09956 0.00020 -0.00015 0.00120 0.00105 2.10061 A32 2.09381 0.00000 -0.00011 0.00022 0.00011 2.09392 A33 2.08980 -0.00021 0.00026 -0.00142 -0.00116 2.08863 A34 2.10658 -0.00013 0.00013 -0.00094 -0.00081 2.10578 A35 2.08640 0.00017 -0.00026 0.00125 0.00099 2.08739 A36 2.08986 -0.00004 0.00013 -0.00030 -0.00017 2.08969 D1 1.86453 -0.00009 0.00164 -0.00502 -0.00339 1.86114 D2 -2.20491 -0.00004 -0.00635 -0.00898 -0.01523 -2.22014 D3 -0.30040 -0.00012 -0.00524 -0.00819 -0.01351 -0.31392 D4 -1.25279 -0.00006 0.00119 -0.00173 -0.00056 -1.25336 D5 0.96095 -0.00001 -0.00681 -0.00569 -0.01240 0.94855 D6 2.86546 -0.00009 -0.00570 -0.00490 -0.01068 2.85477 D7 -3.10107 -0.00001 0.00010 -0.00020 -0.00009 -3.10116 D8 0.04153 0.00002 -0.00014 0.00160 0.00146 0.04299 D9 0.01736 -0.00004 0.00055 -0.00334 -0.00279 0.01457 D10 -3.12323 -0.00001 0.00031 -0.00154 -0.00124 -3.12446 D11 3.10569 -0.00003 0.00025 -0.00214 -0.00189 3.10380 D12 -0.06388 -0.00001 0.00003 -0.00135 -0.00133 -0.06521 D13 -0.01164 0.00001 -0.00020 0.00115 0.00095 -0.01069 D14 3.10198 0.00002 -0.00043 0.00194 0.00151 3.10349 D15 0.10472 -0.00035 0.00000 0.00000 0.00001 0.10472 D16 2.26530 0.00011 0.01033 0.00774 0.01806 2.28336 D17 -2.02918 -0.00001 0.01012 0.00641 0.01654 -2.01263 D18 -2.11321 0.00020 0.01101 0.00597 0.01698 -2.09622 D19 0.04738 0.00066 0.02134 0.01371 0.03504 0.08242 D20 2.03608 0.00054 0.02113 0.01237 0.03352 2.06960 D21 2.26229 -0.00010 0.01087 0.00249 0.01335 2.27564 D22 -1.86031 0.00036 0.02120 0.01023 0.03141 -1.82891 D23 0.12839 0.00024 0.02099 0.00890 0.02989 0.15828 D24 -3.06254 0.00005 0.00466 -0.00152 0.00316 -3.05938 D25 -0.97285 -0.00012 0.00571 -0.00602 -0.00028 -0.97313 D26 1.14520 -0.00017 0.00609 -0.00695 -0.00085 1.14435 D27 1.05310 0.00017 -0.00190 -0.00552 -0.00751 1.04559 D28 -3.14040 -0.00000 -0.00086 -0.01002 -0.01095 3.13184 D29 -1.02234 -0.00005 -0.00048 -0.01095 -0.01152 -1.03386 D30 -0.95146 0.00009 -0.00167 -0.00693 -0.00853 -0.95999 D31 1.13823 -0.00008 -0.00062 -0.01142 -0.01197 1.12626 D32 -3.02690 -0.00013 -0.00024 -0.01236 -0.01255 -3.03944 D33 -0.01104 0.00006 -0.00059 0.00385 0.00325 -0.00778 D34 3.14127 0.00003 -0.00035 0.00209 0.00174 -3.14017 D35 3.12955 0.00003 -0.00035 0.00205 0.00170 3.13125 D36 -0.00133 0.00001 -0.00010 0.00029 0.00019 -0.00114 D37 -0.00133 -0.00004 0.00028 -0.00208 -0.00180 -0.00313 D38 -3.13252 -0.00003 0.00026 -0.00151 -0.00125 -3.13377 D39 3.12949 -0.00001 0.00003 -0.00030 -0.00027 3.12922 D40 -0.00170 0.00000 0.00002 0.00026 0.00028 -0.00142 D41 0.00698 0.00000 0.00006 -0.00009 -0.00002 0.00696 D42 -3.12748 0.00000 0.00016 -0.00011 0.00004 -3.12743 D43 3.13819 -0.00001 0.00008 -0.00065 -0.00058 3.13761 D44 0.00373 -0.00001 0.00017 -0.00068 -0.00051 0.00322 D45 -0.00040 0.00001 -0.00010 0.00055 0.00045 0.00005 D46 -3.11395 -0.00000 0.00013 -0.00027 -0.00014 -3.11409 D47 3.13408 0.00002 -0.00020 0.00058 0.00038 3.13446 D48 0.02052 -0.00000 0.00004 -0.00024 -0.00020 0.02032 Item Value Threshold Converged? Maximum Force 0.001129 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.032729 0.001800 NO RMS Displacement 0.008346 0.001200 NO Predicted change in Energy=-6.491798D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012416 0.118423 -0.044710 2 6 0 0.005504 0.169387 1.458756 3 6 0 1.365827 -0.060002 2.178464 4 6 0 2.609172 -0.180325 1.294391 5 1 0 3.472240 -0.421299 1.919396 6 1 0 2.506905 -0.967542 0.545962 7 1 0 2.831019 0.749964 0.769736 8 6 0 -0.582288 -0.993839 -0.666156 9 6 0 -0.583798 -1.117044 -2.053111 10 6 0 -0.020985 -0.120292 -2.838900 11 6 0 0.539259 1.000768 -2.229655 12 6 0 0.543507 1.118951 -0.847252 13 1 0 0.958490 2.006064 -0.385422 14 1 0 0.968593 1.788992 -2.836686 15 1 0 -0.026164 -0.208109 -3.918753 16 1 0 -1.032849 -1.988265 -2.515074 17 1 0 -1.032781 -1.772776 -0.060459 18 1 0 1.521242 0.729595 2.912501 19 1 0 1.259914 -0.985087 2.752729 20 35 0 -0.809981 1.915849 2.086165 21 1 0 -0.720849 -0.542387 1.837907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504436 0.000000 3 C 2.621811 1.555981 0.000000 4 C 2.958912 2.632185 1.530349 0.000000 5 H 4.036314 3.546739 2.152818 1.092513 0.000000 6 H 2.806277 2.895308 2.188778 1.091016 1.765382 7 H 3.024448 2.965696 2.188001 1.090833 1.762027 8 C 1.395735 2.492759 3.571984 3.832880 4.842734 9 C 2.426218 3.786211 4.777510 4.719987 5.719818 10 C 2.804382 4.307489 5.205845 4.899533 5.910550 11 C 2.420095 3.818437 4.608683 4.254224 5.276293 12 C 1.397920 2.551233 3.349791 3.246802 4.313257 13 H 2.149868 2.771743 3.317840 3.213537 4.186074 14 H 3.398280 4.690573 5.359879 4.861636 5.811535 15 H 3.887804 5.390835 6.255848 5.841459 6.809424 16 H 3.403250 4.639500 5.612588 5.571802 6.512735 17 H 2.148959 2.675453 3.701309 4.199445 5.103090 18 H 3.386847 2.173631 1.089232 2.151702 2.473298 19 H 3.265306 2.140262 1.093975 2.143569 2.430368 20 Br 2.899566 2.027014 2.940518 4.087965 4.881341 21 H 2.117260 1.085342 2.168615 3.393455 4.195628 6 7 8 9 10 6 H 0.000000 7 H 1.762088 0.000000 8 C 3.318589 4.093079 0.000000 9 C 4.041037 4.807823 1.392418 0.000000 10 C 4.308753 4.681189 2.408104 1.388430 0.000000 11 C 3.930639 3.783042 2.771435 2.403654 1.393495 12 C 3.185817 2.825511 2.400852 2.779314 2.412682 13 H 3.479569 2.533484 3.384114 3.861819 3.391211 14 H 4.626790 4.189807 3.854942 3.386584 2.150496 15 H 5.189110 5.573449 3.392054 2.148892 1.083430 16 H 4.789746 5.763449 2.147181 1.083551 2.148966 17 H 3.680424 4.688538 1.084691 2.145281 3.387354 18 H 3.074461 2.511448 4.494647 5.700752 6.014930 19 H 2.534781 3.067741 3.883627 5.149057 5.801284 20 Br 4.657027 4.043408 4.011658 5.136459 5.387453 21 H 3.502609 3.927713 2.548203 3.935611 4.747684 11 12 13 14 15 11 C 0.000000 12 C 1.387452 0.000000 13 H 2.141861 1.082806 0.000000 14 H 1.083564 2.141845 2.460876 0.000000 15 H 2.152705 3.394073 4.284452 2.479682 0.000000 16 H 3.389293 3.862812 4.945251 4.286825 2.480461 17 H 3.856068 3.386120 4.283736 4.939546 4.283443 18 H 5.242098 3.904268 3.580833 5.872043 7.066809 19 H 5.411757 4.230849 4.345784 6.246754 6.838594 20 Br 4.613472 3.327448 3.040456 5.235826 6.417524 21 H 4.529266 3.401282 3.775973 5.490114 5.808051 16 17 18 19 20 16 H 0.000000 17 H 2.464055 0.000000 18 H 6.585492 4.650095 0.000000 19 H 5.832055 3.713614 1.741825 0.000000 20 Br 6.038475 4.273592 2.743106 3.625494 0.000000 21 H 4.597428 2.283627 2.792788 2.226276 2.472347 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4518945 0.5873822 0.5052303 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 745.4112891219 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.02D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.002720 0.008061 -0.005453 Rot= 0.999997 0.001717 0.000135 0.001756 Ang= 0.28 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82682358 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114090 -0.000566991 0.000099195 2 6 0.000815186 0.001025155 -0.000187747 3 6 -0.000157186 -0.001345861 -0.000389898 4 6 0.000005011 0.001160417 0.000182064 5 1 -0.000014497 0.000064108 0.000004087 6 1 -0.000132878 -0.000096758 -0.000005097 7 1 0.000123489 -0.000115960 -0.000067862 8 6 -0.000081403 -0.000151046 -0.000225055 9 6 0.000011909 -0.000144336 0.000206921 10 6 0.000089017 0.000236527 -0.000052137 11 6 -0.000080254 -0.000195905 -0.000206325 12 6 -0.000026368 -0.000114227 0.000207153 13 1 -0.000006938 0.000009906 -0.000068424 14 1 0.000027322 0.000026663 0.000012561 15 1 0.000001367 0.000015867 0.000003859 16 1 -0.000006578 0.000017181 0.000000916 17 1 -0.000002068 0.000009682 0.000037132 18 1 -0.000108047 -0.000089424 0.000129178 19 1 -0.000064328 -0.000150879 0.000074271 20 35 -0.000116340 0.000113585 0.000239953 21 1 -0.000162326 0.000292295 0.000005253 ------------------------------------------------------------------- Cartesian Forces: Max 0.001345861 RMS 0.000312572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000804141 RMS 0.000161430 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 2 out of 61 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= -6.99D-05 DEPred=-6.49D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 8.67D-02 DXNew= 1.1801D+00 2.6020D-01 Trust test= 1.08D+00 RLast= 8.67D-02 DXMaxT set to 7.02D-01 ITU= 1 1 0 Eigenvalues --- 0.00320 0.00447 0.01091 0.01850 0.02155 Eigenvalues --- 0.02177 0.02199 0.02206 0.02215 0.02230 Eigenvalues --- 0.02238 0.02314 0.04230 0.04857 0.05370 Eigenvalues --- 0.05709 0.05996 0.09191 0.11023 0.11894 Eigenvalues --- 0.12597 0.15415 0.15945 0.15998 0.15999 Eigenvalues --- 0.16009 0.16048 0.16354 0.16494 0.18903 Eigenvalues --- 0.21891 0.22015 0.22557 0.23342 0.23873 Eigenvalues --- 0.27417 0.28612 0.31599 0.33452 0.33948 Eigenvalues --- 0.34585 0.34620 0.34919 0.35008 0.35070 Eigenvalues --- 0.35467 0.35571 0.35576 0.35585 0.35917 Eigenvalues --- 0.41315 0.42590 0.42746 0.46662 0.46961 Eigenvalues --- 0.474751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.39906189D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17946 -0.17946 Iteration 1 RMS(Cart)= 0.00256023 RMS(Int)= 0.00000552 Iteration 2 RMS(Cart)= 0.00000506 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000338 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84297 0.00001 -0.00010 -0.00000 -0.00011 2.84286 R2 2.63756 0.00018 0.00013 0.00038 0.00051 2.63807 R3 2.64169 -0.00010 -0.00019 -0.00011 -0.00030 2.64138 R4 2.94038 -0.00025 -0.00014 -0.00072 -0.00086 2.93952 R5 3.83050 0.00022 0.00168 0.00044 0.00212 3.83262 R6 2.05100 -0.00008 -0.00018 -0.00013 -0.00031 2.05069 R7 2.89194 -0.00016 -0.00019 -0.00041 -0.00060 2.89134 R8 2.05835 0.00001 -0.00017 0.00013 -0.00004 2.05831 R9 2.06731 0.00017 0.00044 0.00019 0.00063 2.06794 R10 2.06455 -0.00002 0.00003 -0.00009 -0.00006 2.06449 R11 2.06172 0.00009 -0.00027 0.00047 0.00020 2.06192 R12 2.06138 -0.00004 0.00018 -0.00029 -0.00011 2.06127 R13 2.63129 -0.00011 -0.00003 -0.00026 -0.00029 2.63100 R14 2.04977 0.00001 -0.00001 0.00005 0.00004 2.04981 R15 2.62375 0.00015 -0.00003 0.00038 0.00035 2.62410 R16 2.04761 -0.00001 0.00002 -0.00005 -0.00003 2.04758 R17 2.63332 -0.00016 0.00001 -0.00039 -0.00039 2.63294 R18 2.04739 -0.00001 -0.00000 -0.00002 -0.00002 2.04737 R19 2.62190 0.00014 0.00001 0.00032 0.00033 2.62223 R20 2.04764 0.00002 -0.00002 0.00009 0.00006 2.04770 R21 2.04621 -0.00002 -0.00001 -0.00006 -0.00007 2.04614 A1 2.06783 -0.00015 -0.00010 -0.00060 -0.00070 2.06712 A2 2.14688 0.00020 0.00008 0.00081 0.00089 2.14777 A3 2.06817 -0.00005 0.00001 -0.00024 -0.00023 2.06794 A4 2.05744 0.00004 -0.00042 0.00149 0.00106 2.05851 A5 1.91104 0.00052 -0.00192 0.00190 -0.00001 1.91103 A6 1.89539 -0.00039 0.00166 -0.00068 0.00098 1.89637 A7 1.91301 -0.00019 0.00000 -0.00144 -0.00145 1.91156 A8 1.90373 0.00015 0.00051 0.00134 0.00184 1.90557 A9 1.75959 -0.00015 0.00034 -0.00337 -0.00303 1.75656 A10 2.04281 -0.00004 0.00051 -0.00013 0.00037 2.04318 A11 1.90666 -0.00002 -0.00032 0.00040 0.00007 1.90672 A12 1.85754 -0.00003 -0.00053 -0.00072 -0.00125 1.85629 A13 1.90750 -0.00018 0.00229 0.00049 0.00278 1.91029 A14 1.89170 0.00032 -0.00222 0.00071 -0.00151 1.89019 A15 1.84737 -0.00004 0.00013 -0.00087 -0.00073 1.84663 A16 1.90571 -0.00003 0.00031 -0.00050 -0.00019 1.90551 A17 1.95721 -0.00025 -0.00156 -0.00060 -0.00216 1.95505 A18 1.95631 0.00030 0.00129 0.00130 0.00259 1.95890 A19 1.88319 0.00010 0.00013 0.00014 0.00027 1.88346 A20 1.87821 -0.00010 -0.00023 -0.00021 -0.00044 1.87777 A21 1.88018 -0.00002 0.00006 -0.00014 -0.00008 1.88011 A22 2.11117 0.00003 0.00012 0.00009 0.00021 2.11138 A23 2.08658 -0.00005 -0.00008 -0.00027 -0.00035 2.08622 A24 2.08544 0.00002 -0.00004 0.00018 0.00014 2.08558 A25 2.09413 -0.00000 -0.00013 0.00006 -0.00006 2.09407 A26 2.09008 0.00001 0.00011 -0.00005 0.00006 2.09014 A27 2.09893 -0.00000 0.00002 -0.00002 -0.00000 2.09893 A28 2.08642 -0.00002 -0.00005 -0.00010 -0.00014 2.08628 A29 2.09897 0.00003 -0.00002 0.00017 0.00015 2.09913 A30 2.09774 -0.00000 0.00006 -0.00007 -0.00001 2.09773 A31 2.10061 0.00004 0.00019 0.00005 0.00024 2.10085 A32 2.09392 0.00001 0.00002 0.00012 0.00014 2.09406 A33 2.08863 -0.00005 -0.00021 -0.00017 -0.00038 2.08826 A34 2.10578 0.00001 -0.00014 0.00013 -0.00002 2.10576 A35 2.08739 0.00006 0.00018 0.00034 0.00052 2.08791 A36 2.08969 -0.00007 -0.00003 -0.00047 -0.00050 2.08919 D1 1.86114 -0.00012 -0.00061 0.00300 0.00239 1.86353 D2 -2.22014 0.00011 -0.00273 0.00395 0.00122 -2.21892 D3 -0.31392 -0.00001 -0.00243 0.00060 -0.00182 -0.31574 D4 -1.25336 -0.00009 -0.00010 0.00411 0.00401 -1.24935 D5 0.94855 0.00014 -0.00223 0.00506 0.00285 0.95139 D6 2.85477 0.00002 -0.00192 0.00172 -0.00020 2.85457 D7 -3.10116 0.00003 -0.00002 0.00155 0.00154 -3.09963 D8 0.04299 0.00002 0.00026 0.00088 0.00114 0.04413 D9 0.01457 0.00000 -0.00050 0.00051 0.00001 0.01458 D10 -3.12446 -0.00000 -0.00022 -0.00016 -0.00039 -3.12485 D11 3.10380 -0.00003 -0.00034 -0.00097 -0.00131 3.10249 D12 -0.06521 -0.00003 -0.00024 -0.00110 -0.00134 -0.06655 D13 -0.01069 0.00001 0.00017 0.00015 0.00032 -0.01037 D14 3.10349 0.00000 0.00027 0.00002 0.00029 3.10378 D15 0.10472 0.00080 0.00000 0.00000 0.00000 0.10472 D16 2.28336 0.00051 0.00324 0.00092 0.00415 2.28752 D17 -2.01263 0.00043 0.00297 -0.00027 0.00269 -2.00994 D18 -2.09622 0.00023 0.00305 -0.00258 0.00047 -2.09576 D19 0.08242 -0.00007 0.00629 -0.00167 0.00462 0.08704 D20 2.06960 -0.00014 0.00602 -0.00286 0.00316 2.07276 D21 2.27564 0.00043 0.00240 0.00141 0.00380 2.27944 D22 -1.82891 0.00013 0.00564 0.00232 0.00796 -1.82095 D23 0.15828 0.00006 0.00536 0.00113 0.00650 0.16478 D24 -3.05938 -0.00012 0.00057 -0.00294 -0.00236 -3.06174 D25 -0.97313 -0.00017 -0.00005 -0.00348 -0.00352 -0.97665 D26 1.14435 -0.00017 -0.00015 -0.00316 -0.00331 1.14104 D27 1.04559 0.00010 -0.00135 -0.00380 -0.00516 1.04044 D28 3.13184 0.00004 -0.00196 -0.00434 -0.00631 3.12552 D29 -1.03386 0.00005 -0.00207 -0.00402 -0.00610 -1.03997 D30 -0.95999 0.00007 -0.00153 -0.00341 -0.00494 -0.96493 D31 1.12626 0.00002 -0.00215 -0.00395 -0.00610 1.12016 D32 -3.03944 0.00002 -0.00225 -0.00364 -0.00589 -3.04533 D33 -0.00778 -0.00001 0.00058 -0.00112 -0.00054 -0.00832 D34 -3.14017 0.00001 0.00031 -0.00005 0.00026 -3.13992 D35 3.13125 -0.00001 0.00031 -0.00045 -0.00014 3.13111 D36 -0.00114 0.00001 0.00003 0.00062 0.00065 -0.00049 D37 -0.00313 0.00002 -0.00032 0.00106 0.00073 -0.00239 D38 -3.13377 0.00001 -0.00022 0.00069 0.00046 -3.13331 D39 3.12922 -0.00000 -0.00005 -0.00002 -0.00007 3.12915 D40 -0.00142 -0.00001 0.00005 -0.00039 -0.00034 -0.00176 D41 0.00696 -0.00001 -0.00000 -0.00041 -0.00041 0.00655 D42 -3.12743 -0.00001 0.00001 -0.00067 -0.00066 -3.12809 D43 3.13761 -0.00000 -0.00010 -0.00003 -0.00014 3.13747 D44 0.00322 -0.00001 -0.00009 -0.00029 -0.00038 0.00283 D45 0.00005 -0.00000 0.00008 -0.00020 -0.00012 -0.00007 D46 -3.11409 -0.00000 -0.00002 -0.00008 -0.00010 -3.11420 D47 3.13446 0.00000 0.00007 0.00006 0.00013 3.13459 D48 0.02032 0.00000 -0.00004 0.00018 0.00014 0.02047 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.011655 0.001800 NO RMS Displacement 0.002560 0.001200 NO Predicted change in Energy=-4.204774D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012666 0.118562 -0.045027 2 6 0 0.006200 0.167779 1.458427 3 6 0 1.366247 -0.059974 2.178191 4 6 0 2.610172 -0.177388 1.295095 5 1 0 3.473475 -0.415131 1.920958 6 1 0 2.508984 -0.966989 0.548880 7 1 0 2.831191 0.751499 0.767733 8 6 0 -0.584063 -0.993157 -0.666649 9 6 0 -0.585480 -1.116747 -2.053418 10 6 0 -0.021547 -0.120557 -2.839441 11 6 0 0.540263 0.999483 -2.230228 12 6 0 0.544779 1.117933 -0.847674 13 1 0 0.961317 2.004632 -0.386537 14 1 0 0.971058 1.787073 -2.837105 15 1 0 -0.026916 -0.208269 -3.919292 16 1 0 -1.035891 -1.987301 -2.515279 17 1 0 -1.035445 -1.771381 -0.060663 18 1 0 1.518172 0.726734 2.916022 19 1 0 1.261288 -0.987693 2.749007 20 35 0 -0.810161 1.914095 2.088722 21 1 0 -0.721416 -0.542175 1.838107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504378 0.000000 3 C 2.622209 1.555526 0.000000 4 C 2.960202 2.631823 1.530031 0.000000 5 H 4.037711 3.546226 2.152375 1.092483 0.000000 6 H 2.808890 2.894633 2.187048 1.091121 1.765613 7 H 3.024684 2.966203 2.189507 1.090775 1.761671 8 C 1.396004 2.492415 3.573186 3.836282 4.847003 9 C 2.426466 3.785915 4.778339 4.723042 5.723901 10 C 2.804640 4.307619 5.206369 4.901384 5.912982 11 C 2.420094 3.818786 4.608564 4.254110 5.276098 12 C 1.397759 2.551659 3.349349 3.245792 4.311945 13 H 2.150008 2.773116 3.317287 3.210579 4.182191 14 H 3.398138 4.690913 5.359193 4.860132 5.809558 15 H 3.888052 5.390953 6.256372 5.843374 6.812052 16 H 3.403496 4.639036 5.613690 5.575707 6.518151 17 H 2.149001 2.674510 3.702636 4.203501 5.108483 18 H 3.388385 2.173263 1.089213 2.153440 2.473301 19 H 3.263953 2.139149 1.094308 2.142416 2.430487 20 Br 2.900488 2.028137 2.939678 4.086909 4.878830 21 H 2.117804 1.085180 2.169450 3.395204 4.197632 6 7 8 9 10 6 H 0.000000 7 H 1.762077 0.000000 8 C 3.323422 4.094537 0.000000 9 C 4.045997 4.808625 1.392266 0.000000 10 C 4.312859 4.680844 2.408087 1.388614 0.000000 11 C 3.932723 3.781219 2.771191 2.403537 1.393291 12 C 3.186748 2.823383 2.400783 2.779407 2.412824 13 H 3.478622 2.529646 3.384288 3.861876 3.391046 14 H 4.627631 4.186569 3.854732 3.386613 2.150424 15 H 5.193361 5.572982 3.392071 2.149142 1.083420 16 H 4.795439 5.764851 2.147068 1.083535 2.149118 17 H 3.685318 4.690633 1.084710 2.145247 3.387450 18 H 3.074698 2.517891 4.495881 5.702553 6.017806 19 H 2.529374 3.068360 3.882275 5.146892 5.798995 20 Br 4.657090 4.044266 4.011896 5.137492 5.389668 21 H 3.504005 3.929415 2.548736 3.936062 4.748372 11 12 13 14 15 11 C 0.000000 12 C 1.387626 0.000000 13 H 2.141684 1.082768 0.000000 14 H 1.083597 2.141798 2.460226 0.000000 15 H 2.152509 3.394184 4.284145 2.479611 0.000000 16 H 3.389158 3.862888 4.945292 4.286877 2.480773 17 H 3.855846 3.385946 4.283869 4.939360 4.283627 18 H 5.245434 3.907165 3.584690 5.875553 7.069868 19 H 5.409392 4.228849 4.344609 6.244054 6.836167 20 Br 4.616654 3.330489 3.045199 5.239528 6.419824 21 H 4.529889 3.401857 3.777149 5.490672 5.808740 16 17 18 19 20 16 H 0.000000 17 H 2.464094 0.000000 18 H 6.586975 4.649967 0.000000 19 H 5.830004 3.712600 1.741593 0.000000 20 Br 6.038930 4.272394 2.741420 3.625914 0.000000 21 H 4.597744 2.283614 2.790660 2.226957 2.470617 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4522699 0.5869220 0.5050094 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 745.3078769819 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.02D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.000067 -0.000813 0.000976 Rot= 1.000000 -0.000183 -0.000117 -0.000162 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82682835 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109050 -0.000917381 0.000122326 2 6 0.000565650 0.001660974 -0.000155143 3 6 -0.000336553 -0.001802449 -0.000178659 4 6 0.000081648 0.001039052 0.000114622 5 1 0.000003870 0.000008232 -0.000003722 6 1 -0.000007483 -0.000029887 -0.000020918 7 1 -0.000001651 -0.000026735 -0.000003760 8 6 -0.000026565 -0.000086087 -0.000093582 9 6 -0.000037566 -0.000028433 0.000097643 10 6 0.000054075 0.000087391 -0.000005417 11 6 -0.000029148 -0.000059713 -0.000094934 12 6 -0.000021209 -0.000042217 0.000102232 13 1 -0.000009523 0.000014472 -0.000009896 14 1 0.000000441 0.000010189 0.000008773 15 1 0.000002367 -0.000003149 0.000001623 16 1 0.000004241 0.000001852 -0.000002625 17 1 0.000000086 0.000009506 0.000010758 18 1 0.000012867 -0.000030589 0.000006180 19 1 -0.000007132 -0.000011976 0.000040812 20 35 -0.000099433 0.000166845 0.000104601 21 1 -0.000039932 0.000040101 -0.000040915 ------------------------------------------------------------------- Cartesian Forces: Max 0.001802449 RMS 0.000369248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000900767 RMS 0.000152528 Search for a local minimum. Step number 4 out of a maximum of 115 on scan point 2 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.77D-06 DEPred=-4.20D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 1.1801D+00 6.7065D-02 Trust test= 1.13D+00 RLast= 2.24D-02 DXMaxT set to 7.02D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00307 0.00452 0.01130 0.01861 0.02155 Eigenvalues --- 0.02178 0.02200 0.02213 0.02218 0.02231 Eigenvalues --- 0.02238 0.02333 0.04112 0.04856 0.05308 Eigenvalues --- 0.05715 0.05785 0.09242 0.10660 0.11881 Eigenvalues --- 0.12703 0.15271 0.15894 0.15986 0.15999 Eigenvalues --- 0.16013 0.16044 0.16249 0.16748 0.18274 Eigenvalues --- 0.21888 0.22016 0.22594 0.23331 0.23836 Eigenvalues --- 0.27285 0.28613 0.31131 0.33554 0.33975 Eigenvalues --- 0.34549 0.34637 0.34959 0.35010 0.35083 Eigenvalues --- 0.35467 0.35571 0.35576 0.35584 0.35955 Eigenvalues --- 0.40396 0.42607 0.42747 0.46659 0.46983 Eigenvalues --- 0.474751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-9.71178001D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15724 -0.14822 -0.00902 Iteration 1 RMS(Cart)= 0.00103085 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84286 -0.00010 -0.00002 -0.00032 -0.00034 2.84252 R2 2.63807 0.00007 0.00009 0.00009 0.00018 2.63824 R3 2.64138 -0.00006 -0.00006 -0.00010 -0.00015 2.64123 R4 2.93952 -0.00012 -0.00014 -0.00042 -0.00057 2.93895 R5 3.83262 0.00022 0.00042 0.00152 0.00194 3.83456 R6 2.05069 -0.00001 -0.00006 -0.00000 -0.00006 2.05063 R7 2.89134 -0.00006 -0.00010 -0.00017 -0.00028 2.89106 R8 2.05831 -0.00002 -0.00001 -0.00002 -0.00003 2.05828 R9 2.06794 0.00003 0.00012 0.00004 0.00016 2.06810 R10 2.06449 -0.00000 -0.00001 0.00000 -0.00001 2.06449 R11 2.06192 0.00004 0.00002 0.00011 0.00012 2.06204 R12 2.06127 -0.00002 -0.00001 -0.00008 -0.00009 2.06118 R13 2.63100 -0.00006 -0.00005 -0.00011 -0.00016 2.63085 R14 2.04981 -0.00000 0.00001 -0.00000 0.00000 2.04981 R15 2.62410 0.00006 0.00005 0.00010 0.00016 2.62426 R16 2.04758 -0.00000 -0.00000 -0.00001 -0.00001 2.04757 R17 2.63294 -0.00006 -0.00006 -0.00009 -0.00015 2.63279 R18 2.04737 -0.00000 -0.00000 -0.00000 -0.00001 2.04736 R19 2.62223 0.00006 0.00005 0.00009 0.00015 2.62238 R20 2.04770 0.00000 0.00001 0.00000 0.00001 2.04772 R21 2.04614 0.00000 -0.00001 0.00002 0.00001 2.04615 A1 2.06712 -0.00003 -0.00012 -0.00006 -0.00017 2.06695 A2 2.14777 0.00002 0.00014 -0.00001 0.00014 2.14791 A3 2.06794 0.00001 -0.00004 0.00007 0.00004 2.06798 A4 2.05851 -0.00001 0.00015 -0.00008 0.00006 2.05857 A5 1.91103 0.00037 -0.00010 0.00045 0.00035 1.91138 A6 1.89637 -0.00036 0.00024 -0.00045 -0.00021 1.89615 A7 1.91156 0.00000 -0.00023 0.00009 -0.00013 1.91142 A8 1.90557 0.00002 0.00032 0.00027 0.00058 1.90616 A9 1.75656 -0.00003 -0.00046 -0.00032 -0.00078 1.75578 A10 2.04318 -0.00005 0.00008 -0.00022 -0.00014 2.04304 A11 1.90672 0.00004 -0.00001 0.00002 0.00002 1.90674 A12 1.85629 0.00001 -0.00022 0.00040 0.00017 1.85646 A13 1.91029 -0.00032 0.00055 -0.00027 0.00028 1.91056 A14 1.89019 0.00036 -0.00035 0.00030 -0.00004 1.89014 A15 1.84663 -0.00002 -0.00011 -0.00021 -0.00032 1.84631 A16 1.90551 0.00001 -0.00001 0.00015 0.00014 1.90565 A17 1.95505 -0.00002 -0.00042 0.00009 -0.00033 1.95472 A18 1.95890 0.00002 0.00047 -0.00019 0.00028 1.95918 A19 1.88346 0.00000 0.00005 -0.00002 0.00003 1.88349 A20 1.87777 -0.00001 -0.00008 0.00005 -0.00003 1.87774 A21 1.88011 -0.00001 -0.00001 -0.00008 -0.00009 1.88002 A22 2.11138 -0.00001 0.00004 -0.00006 -0.00002 2.11136 A23 2.08622 -0.00001 -0.00006 -0.00005 -0.00011 2.08611 A24 2.08558 0.00002 0.00002 0.00011 0.00013 2.08571 A25 2.09407 -0.00000 -0.00002 0.00001 -0.00001 2.09406 A26 2.09014 0.00000 0.00001 0.00002 0.00004 2.09018 A27 2.09893 -0.00000 0.00000 -0.00003 -0.00003 2.09890 A28 2.08628 0.00000 -0.00002 0.00004 0.00001 2.08629 A29 2.09913 -0.00000 0.00002 -0.00004 -0.00002 2.09911 A30 2.09773 0.00000 0.00000 0.00001 0.00001 2.09774 A31 2.10085 0.00000 0.00005 -0.00003 0.00002 2.10087 A32 2.09406 0.00001 0.00002 0.00007 0.00009 2.09415 A33 2.08826 -0.00001 -0.00007 -0.00004 -0.00011 2.08815 A34 2.10576 -0.00001 -0.00001 -0.00003 -0.00004 2.10572 A35 2.08791 0.00002 0.00009 0.00003 0.00012 2.08803 A36 2.08919 -0.00001 -0.00008 -0.00001 -0.00009 2.08911 D1 1.86353 -0.00021 0.00035 -0.00143 -0.00109 1.86244 D2 -2.21892 0.00012 0.00006 -0.00096 -0.00090 -2.21983 D3 -0.31574 0.00008 -0.00041 -0.00134 -0.00175 -0.31749 D4 -1.24935 -0.00022 0.00063 -0.00180 -0.00118 -1.25052 D5 0.95139 0.00011 0.00034 -0.00133 -0.00100 0.95040 D6 2.85457 0.00008 -0.00013 -0.00171 -0.00184 2.85273 D7 -3.09963 -0.00000 0.00024 -0.00021 0.00003 -3.09959 D8 0.04413 -0.00000 0.00019 -0.00004 0.00015 0.04428 D9 0.01458 0.00000 -0.00002 0.00015 0.00012 0.01470 D10 -3.12485 0.00001 -0.00007 0.00031 0.00024 -3.12461 D11 3.10249 0.00000 -0.00022 0.00017 -0.00005 3.10244 D12 -0.06655 -0.00000 -0.00022 -0.00013 -0.00035 -0.06689 D13 -0.01037 -0.00000 0.00006 -0.00020 -0.00014 -0.01051 D14 3.10378 -0.00001 0.00006 -0.00050 -0.00044 3.10334 D15 0.10472 0.00090 0.00000 0.00000 -0.00000 0.10472 D16 2.28752 0.00047 0.00082 -0.00053 0.00029 2.28780 D17 -2.00994 0.00046 0.00057 -0.00056 0.00001 -2.00993 D18 -2.09576 0.00039 0.00023 -0.00064 -0.00042 -2.09617 D19 0.08704 -0.00005 0.00104 -0.00117 -0.00013 0.08691 D20 2.07276 -0.00005 0.00080 -0.00120 -0.00040 2.07236 D21 2.27944 0.00041 0.00072 -0.00045 0.00027 2.27971 D22 -1.82095 -0.00002 0.00153 -0.00098 0.00056 -1.82039 D23 0.16478 -0.00003 0.00129 -0.00101 0.00028 0.16506 D24 -3.06174 -0.00017 -0.00034 -0.00137 -0.00171 -3.06345 D25 -0.97665 -0.00018 -0.00056 -0.00123 -0.00179 -0.97844 D26 1.14104 -0.00018 -0.00053 -0.00141 -0.00194 1.13910 D27 1.04044 0.00008 -0.00088 -0.00099 -0.00187 1.03857 D28 3.12552 0.00008 -0.00109 -0.00085 -0.00194 3.12358 D29 -1.03997 0.00008 -0.00106 -0.00103 -0.00210 -1.04206 D30 -0.96493 0.00008 -0.00085 -0.00076 -0.00161 -0.96654 D31 1.12016 0.00008 -0.00107 -0.00062 -0.00169 1.11847 D32 -3.04533 0.00008 -0.00104 -0.00080 -0.00184 -3.04717 D33 -0.00832 0.00000 -0.00006 0.00011 0.00005 -0.00827 D34 -3.13992 -0.00000 0.00006 -0.00006 -0.00001 -3.13992 D35 3.13111 -0.00000 -0.00001 -0.00006 -0.00006 3.13105 D36 -0.00049 -0.00000 0.00010 -0.00023 -0.00012 -0.00061 D37 -0.00239 -0.00001 0.00010 -0.00031 -0.00021 -0.00260 D38 -3.13331 -0.00000 0.00006 -0.00010 -0.00004 -3.13335 D39 3.12915 -0.00000 -0.00001 -0.00014 -0.00015 3.12900 D40 -0.00176 0.00000 -0.00005 0.00007 0.00002 -0.00174 D41 0.00655 0.00000 -0.00006 0.00026 0.00019 0.00674 D42 -3.12809 0.00001 -0.00010 0.00037 0.00027 -3.12782 D43 3.13747 0.00000 -0.00003 0.00005 0.00002 3.13749 D44 0.00283 0.00000 -0.00006 0.00016 0.00010 0.00293 D45 -0.00007 -0.00000 -0.00001 0.00000 -0.00001 -0.00008 D46 -3.11420 0.00001 -0.00002 0.00030 0.00028 -3.11392 D47 3.13459 -0.00000 0.00002 -0.00011 -0.00009 3.13450 D48 0.02047 0.00000 0.00002 0.00018 0.00020 0.02067 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.003931 0.001800 NO RMS Displacement 0.001031 0.001200 YES Predicted change in Energy=-4.830562D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012363 0.118968 -0.044991 2 6 0 0.006491 0.168124 1.458284 3 6 0 1.366105 -0.060263 2.178018 4 6 0 2.609806 -0.178232 1.294933 5 1 0 3.473430 -0.414692 1.920834 6 1 0 2.508572 -0.969069 0.549938 7 1 0 2.830360 0.749809 0.765987 8 6 0 -0.583198 -0.993232 -0.666477 9 6 0 -0.584620 -1.116962 -2.053151 10 6 0 -0.021214 -0.120493 -2.839346 11 6 0 0.539782 0.999961 -2.230330 12 6 0 0.544300 1.118601 -0.847714 13 1 0 0.960011 2.005817 -0.386810 14 1 0 0.969933 1.787882 -2.837246 15 1 0 -0.026567 -0.208351 -3.919181 16 1 0 -1.034536 -1.987810 -2.514927 17 1 0 -1.034159 -1.771528 -0.060268 18 1 0 1.518233 0.726172 2.916073 19 1 0 1.260820 -0.988003 2.748903 20 35 0 -0.809639 1.915367 2.089611 21 1 0 -0.721991 -0.541037 1.837688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504197 0.000000 3 C 2.621845 1.555226 0.000000 4 C 2.959645 2.631329 1.529885 0.000000 5 H 4.037328 3.545884 2.152343 1.092479 0.000000 6 H 2.809427 2.894600 2.186733 1.091187 1.765684 7 H 3.022701 2.965108 2.189542 1.090729 1.761611 8 C 1.396097 2.492207 3.572306 3.834923 4.846145 9 C 2.426459 3.785635 4.777524 4.721784 5.723068 10 C 2.804610 4.307400 5.205980 4.900803 5.912563 11 C 2.420065 3.818668 4.608733 4.254482 5.276333 12 C 1.397678 2.551524 3.349648 3.246387 4.312267 13 H 2.150011 2.773208 3.318425 3.212500 4.183462 14 H 3.398068 4.690780 5.359615 4.861039 5.810177 15 H 3.888019 5.390729 6.255982 5.842804 6.811632 16 H 3.403517 4.638771 5.612686 5.574122 6.517088 17 H 2.149017 2.674174 3.701300 4.201624 5.107262 18 H 3.388115 2.173000 1.089196 2.153502 2.472826 19 H 3.263775 2.139082 1.094393 2.142316 2.431055 20 Br 2.901590 2.029162 2.940203 4.087453 4.878764 21 H 2.117466 1.085148 2.169589 3.395156 4.198147 6 7 8 9 10 6 H 0.000000 7 H 1.762035 0.000000 8 C 3.322543 4.091763 0.000000 9 C 4.045464 4.805670 1.392183 0.000000 10 C 4.313600 4.678390 2.408082 1.388697 0.000000 11 C 3.934857 3.779846 2.771198 2.403546 1.393210 12 C 3.189069 2.822430 2.400821 2.779439 2.412832 13 H 3.482166 2.530751 3.384376 3.861907 3.391007 14 H 4.630465 4.185937 3.854744 3.386674 2.150413 15 H 5.194098 5.570539 3.392044 2.149201 1.083417 16 H 4.794251 5.761630 2.147011 1.083530 2.149172 17 H 3.683373 4.687680 1.084712 2.145256 3.387513 18 H 3.074607 2.518949 4.495223 5.701958 6.017606 19 H 2.528376 3.068453 3.881398 5.146066 5.798682 20 Br 4.658442 4.044762 4.013383 5.138883 5.390821 21 H 3.504005 3.928616 2.548449 3.935631 4.747904 11 12 13 14 15 11 C 0.000000 12 C 1.387704 0.000000 13 H 2.141706 1.082774 0.000000 14 H 1.083604 2.141807 2.460129 0.000000 15 H 2.152438 3.394202 4.284102 2.479626 0.000000 16 H 3.389136 3.862915 4.945316 4.286915 2.480807 17 H 3.855854 3.385920 4.283886 4.939372 4.283687 18 H 5.245740 3.907511 3.585824 5.876099 7.069685 19 H 5.409682 4.229284 4.345818 6.244615 6.835830 20 Br 4.617444 3.331046 3.045078 5.239947 6.420978 21 H 4.529406 3.401365 3.776769 5.490126 5.808257 16 17 18 19 20 16 H 0.000000 17 H 2.464168 0.000000 18 H 6.586204 4.648851 0.000000 19 H 5.828908 3.711103 1.741437 0.000000 20 Br 6.040457 4.273825 2.741571 3.626434 0.000000 21 H 4.597400 2.283374 2.790580 2.227472 2.470843 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4524353 0.5867089 0.5048415 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 745.2361705664 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.02D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.000166 0.000846 0.000623 Rot= 1.000000 0.000021 -0.000030 0.000091 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) = -2923.82682889 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158919 -0.000909836 0.000069943 2 6 0.000385185 0.001791588 -0.000075076 3 6 -0.000326420 -0.001833195 -0.000051258 4 6 0.000126714 0.000969805 0.000058556 5 1 -0.000000369 -0.000003749 -0.000000907 6 1 0.000015884 0.000000416 -0.000005989 7 1 -0.000007225 0.000007287 -0.000002483 8 6 -0.000016006 -0.000038102 -0.000040827 9 6 -0.000006256 -0.000012453 0.000042364 10 6 0.000015519 0.000037965 -0.000000670 11 6 -0.000006532 -0.000019948 -0.000039598 12 6 -0.000014388 -0.000019845 0.000029583 13 1 -0.000002699 0.000001645 0.000001065 14 1 -0.000001052 0.000000914 0.000003788 15 1 0.000000564 -0.000005162 -0.000000353 16 1 0.000002690 -0.000000235 -0.000004001 17 1 0.000000768 0.000003394 0.000000631 18 1 0.000030595 -0.000006201 -0.000002429 19 1 -0.000013883 0.000018029 0.000008182 20 35 -0.000006176 0.000005736 0.000008410 21 1 -0.000017994 0.000011947 0.000001069 ------------------------------------------------------------------- Cartesian Forces: Max 0.001833195 RMS 0.000370858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000882315 RMS 0.000146024 Search for a local minimum. Step number 5 out of a maximum of 115 on scan point 2 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.34D-07 DEPred=-4.83D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 7.00D-03 DXMaxT set to 7.02D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00298 0.00456 0.01086 0.01867 0.02153 Eigenvalues --- 0.02178 0.02200 0.02214 0.02219 0.02231 Eigenvalues --- 0.02236 0.02335 0.03803 0.04862 0.05301 Eigenvalues --- 0.05728 0.05798 0.09275 0.11208 0.11709 Eigenvalues --- 0.12806 0.15103 0.15912 0.15979 0.16000 Eigenvalues --- 0.16016 0.16054 0.16322 0.16896 0.18610 Eigenvalues --- 0.21868 0.22016 0.22673 0.23309 0.23800 Eigenvalues --- 0.27037 0.28633 0.31450 0.33389 0.33936 Eigenvalues --- 0.34587 0.34711 0.34980 0.35000 0.35099 Eigenvalues --- 0.35468 0.35572 0.35579 0.35585 0.35937 Eigenvalues --- 0.39190 0.42609 0.42753 0.46655 0.47000 Eigenvalues --- 0.474791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-9.22267483D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28112 -0.30398 0.01882 0.00404 Iteration 1 RMS(Cart)= 0.00031331 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84252 -0.00003 -0.00009 -0.00002 -0.00012 2.84240 R2 2.63824 0.00004 0.00003 0.00007 0.00011 2.63835 R3 2.64123 -0.00002 -0.00003 -0.00004 -0.00008 2.64115 R4 2.93895 -0.00003 -0.00014 0.00000 -0.00013 2.93882 R5 3.83456 0.00001 0.00046 -0.00025 0.00021 3.83477 R6 2.05063 0.00000 -0.00001 0.00002 0.00001 2.05064 R7 2.89106 0.00001 -0.00006 0.00006 0.00000 2.89107 R8 2.05828 -0.00000 -0.00000 -0.00001 -0.00001 2.05827 R9 2.06810 -0.00001 0.00002 -0.00004 -0.00002 2.06809 R10 2.06449 0.00000 -0.00000 0.00000 -0.00000 2.06449 R11 2.06204 0.00000 0.00004 -0.00002 0.00002 2.06206 R12 2.06118 0.00001 -0.00003 0.00004 0.00002 2.06119 R13 2.63085 -0.00003 -0.00004 -0.00005 -0.00008 2.63076 R14 2.04981 -0.00000 0.00000 -0.00001 -0.00001 2.04980 R15 2.62426 0.00002 0.00004 0.00003 0.00006 2.62432 R16 2.04757 0.00000 -0.00000 0.00000 0.00000 2.04758 R17 2.63279 -0.00002 -0.00003 -0.00004 -0.00007 2.63271 R18 2.04736 0.00000 -0.00000 0.00000 0.00000 2.04736 R19 2.62238 0.00003 0.00003 0.00005 0.00008 2.62246 R20 2.04772 -0.00000 0.00000 -0.00001 -0.00001 2.04771 R21 2.04615 0.00000 0.00000 -0.00000 0.00000 2.04615 A1 2.06695 -0.00002 -0.00003 -0.00007 -0.00010 2.06685 A2 2.14791 0.00002 0.00002 0.00009 0.00011 2.14802 A3 2.06798 -0.00000 0.00002 -0.00003 -0.00001 2.06797 A4 2.05857 0.00003 0.00000 0.00013 0.00013 2.05870 A5 1.91138 0.00031 0.00014 -0.00010 0.00004 1.91142 A6 1.89615 -0.00033 -0.00012 0.00009 -0.00003 1.89613 A7 1.91142 0.00001 -0.00000 -0.00011 -0.00012 1.91131 A8 1.90616 -0.00003 0.00011 0.00005 0.00016 1.90632 A9 1.75578 -0.00000 -0.00016 -0.00010 -0.00026 1.75552 A10 2.04304 -0.00002 -0.00006 -0.00005 -0.00011 2.04292 A11 1.90674 0.00005 0.00001 0.00019 0.00020 1.90694 A12 1.85646 -0.00001 0.00009 -0.00007 0.00002 1.85648 A13 1.91056 -0.00034 -0.00004 -0.00025 -0.00029 1.91028 A14 1.89014 0.00036 0.00007 0.00021 0.00029 1.89043 A15 1.84631 -0.00001 -0.00008 -0.00001 -0.00009 1.84622 A16 1.90565 -0.00000 0.00004 -0.00002 0.00002 1.90567 A17 1.95472 0.00003 -0.00001 0.00015 0.00014 1.95486 A18 1.95918 -0.00001 -0.00001 -0.00007 -0.00008 1.95910 A19 1.88349 -0.00001 0.00000 -0.00006 -0.00006 1.88343 A20 1.87774 0.00001 0.00001 0.00002 0.00003 1.87777 A21 1.88002 -0.00001 -0.00002 -0.00003 -0.00005 1.87997 A22 2.11136 -0.00000 -0.00001 0.00001 -0.00000 2.11135 A23 2.08611 -0.00000 -0.00002 -0.00001 -0.00003 2.08608 A24 2.08571 0.00000 0.00004 0.00000 0.00004 2.08575 A25 2.09406 0.00000 0.00000 0.00001 0.00001 2.09407 A26 2.09018 0.00000 0.00001 0.00002 0.00003 2.09021 A27 2.09890 -0.00000 -0.00001 -0.00003 -0.00004 2.09887 A28 2.08629 0.00000 0.00001 -0.00000 0.00000 2.08629 A29 2.09911 -0.00001 -0.00001 -0.00003 -0.00004 2.09907 A30 2.09774 0.00000 0.00000 0.00003 0.00004 2.09777 A31 2.10087 -0.00000 -0.00001 -0.00000 -0.00001 2.10086 A32 2.09415 0.00000 0.00002 0.00001 0.00004 2.09419 A33 2.08815 -0.00000 -0.00002 -0.00001 -0.00003 2.08812 A34 2.10572 0.00000 -0.00001 0.00002 0.00001 2.10573 A35 2.08803 -0.00000 0.00002 -0.00002 -0.00000 2.08802 A36 2.08911 -0.00000 -0.00001 0.00000 -0.00001 2.08910 D1 1.86244 -0.00021 -0.00035 -0.00004 -0.00039 1.86205 D2 -2.21983 0.00011 -0.00022 -0.00018 -0.00040 -2.22023 D3 -0.31749 0.00009 -0.00039 -0.00030 -0.00070 -0.31818 D4 -1.25052 -0.00021 -0.00042 0.00007 -0.00035 -1.25087 D5 0.95040 0.00011 -0.00029 -0.00007 -0.00036 0.95003 D6 2.85273 0.00009 -0.00047 -0.00019 -0.00066 2.85207 D7 -3.09959 0.00000 -0.00003 0.00010 0.00008 -3.09952 D8 0.04428 0.00000 0.00001 0.00008 0.00009 0.04436 D9 0.01470 0.00000 0.00005 -0.00000 0.00004 0.01475 D10 -3.12461 0.00000 0.00008 -0.00003 0.00005 -3.12456 D11 3.10244 -0.00000 0.00002 -0.00008 -0.00006 3.10238 D12 -0.06689 -0.00000 -0.00006 -0.00004 -0.00010 -0.06700 D13 -0.01051 -0.00000 -0.00005 0.00003 -0.00002 -0.01053 D14 3.10334 -0.00000 -0.00014 0.00007 -0.00007 3.10328 D15 0.10472 0.00088 -0.00000 0.00000 -0.00000 0.10472 D16 2.28780 0.00044 -0.00009 -0.00022 -0.00031 2.28750 D17 -2.00993 0.00044 -0.00012 -0.00019 -0.00031 -2.01024 D18 -2.09617 0.00041 -0.00020 0.00013 -0.00006 -2.09624 D19 0.08691 -0.00003 -0.00028 -0.00009 -0.00037 0.08654 D20 2.07236 -0.00003 -0.00032 -0.00005 -0.00037 2.07199 D21 2.27971 0.00042 -0.00007 0.00028 0.00022 2.27993 D22 -1.82039 -0.00002 -0.00015 0.00006 -0.00009 -1.82049 D23 0.16506 -0.00002 -0.00019 0.00009 -0.00010 0.16497 D24 -3.06345 -0.00017 -0.00044 0.00001 -0.00043 -3.06388 D25 -0.97844 -0.00017 -0.00042 0.00001 -0.00041 -0.97885 D26 1.13910 -0.00017 -0.00047 0.00004 -0.00043 1.13868 D27 1.03857 0.00008 -0.00038 0.00001 -0.00037 1.03820 D28 3.12358 0.00008 -0.00036 0.00002 -0.00034 3.12324 D29 -1.04206 0.00009 -0.00040 0.00004 -0.00036 -1.04242 D30 -0.96654 0.00008 -0.00031 0.00005 -0.00026 -0.96680 D31 1.11847 0.00008 -0.00029 0.00005 -0.00024 1.11823 D32 -3.04717 0.00008 -0.00033 0.00007 -0.00026 -3.04743 D33 -0.00827 -0.00000 0.00001 -0.00006 -0.00005 -0.00832 D34 -3.13992 -0.00000 -0.00002 -0.00002 -0.00004 -3.13996 D35 3.13105 -0.00000 -0.00002 -0.00004 -0.00006 3.13099 D36 -0.00061 -0.00000 -0.00005 0.00000 -0.00005 -0.00066 D37 -0.00260 0.00000 -0.00007 0.00010 0.00003 -0.00258 D38 -3.13335 -0.00000 -0.00002 -0.00001 -0.00003 -3.13337 D39 3.12900 0.00000 -0.00004 0.00006 0.00002 3.12902 D40 -0.00174 -0.00000 0.00001 -0.00005 -0.00004 -0.00177 D41 0.00674 0.00000 0.00006 -0.00007 -0.00000 0.00674 D42 -3.12782 0.00000 0.00009 -0.00007 0.00003 -3.12779 D43 3.13749 0.00000 0.00001 0.00004 0.00005 3.13754 D44 0.00293 0.00000 0.00004 0.00004 0.00008 0.00301 D45 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00008 D46 -3.11392 0.00000 0.00008 -0.00004 0.00005 -3.11387 D47 3.13450 -0.00000 -0.00003 0.00000 -0.00003 3.13447 D48 0.02067 0.00000 0.00005 -0.00004 0.00002 0.02068 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000931 0.001800 YES RMS Displacement 0.000313 0.001200 YES Predicted change in Energy=-4.368800D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5042 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3961 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3977 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5552 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0292 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0851 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5299 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0892 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0944 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0925 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0912 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0907 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3922 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0847 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3887 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3932 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3877 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,8) 118.4275 -DE/DX = 0.0 ! ! A2 A(2,1,12) 123.0663 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.4865 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9473 -DE/DX = 0.0 ! ! A5 A(1,2,20) 109.5138 -DE/DX = 0.0003 ! ! A6 A(1,2,21) 108.6417 -DE/DX = -0.0003 ! ! A7 A(3,2,20) 109.5165 -DE/DX = 0.0 ! ! A8 A(3,2,21) 109.2147 -DE/DX = 0.0 ! ! A9 A(20,2,21) 100.599 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.0574 -DE/DX = 0.0 ! ! A11 A(2,3,18) 109.2481 -DE/DX = 0.0 ! ! A12 A(2,3,19) 106.3674 -DE/DX = 0.0 ! ! A13 A(4,3,18) 109.4672 -DE/DX = -0.0003 ! ! A14 A(4,3,19) 108.2972 -DE/DX = 0.0004 ! ! A15 A(18,3,19) 105.786 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.1857 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.997 -DE/DX = 0.0 ! ! A18 A(3,4,7) 112.253 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.9162 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.5865 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.7171 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.9719 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.5255 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.5025 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.9809 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7584 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.2582 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.5356 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2699 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1916 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.371 -DE/DX = 0.0 ! ! A32 A(10,11,14) 119.9859 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.642 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.649 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.6351 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.697 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 106.7101 -DE/DX = -0.0002 ! ! D2 D(8,1,2,20) -127.1866 -DE/DX = 0.0001 ! ! D3 D(8,1,2,21) -18.1907 -DE/DX = 0.0001 ! ! D4 D(12,1,2,3) -71.6496 -DE/DX = -0.0002 ! ! D5 D(12,1,2,20) 54.4537 -DE/DX = 0.0001 ! ! D6 D(12,1,2,21) 163.4496 -DE/DX = 0.0001 ! ! D7 D(2,1,8,9) -177.5937 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 2.5369 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.8424 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.027 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 177.7567 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -3.8328 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.6021 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 177.8085 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 6.0001 -DE/DX = 0.0009 ! ! D16 D(1,2,3,18) 131.0815 -DE/DX = 0.0004 ! ! D17 D(1,2,3,19) -115.1603 -DE/DX = 0.0004 ! ! D18 D(20,2,3,4) -120.1019 -DE/DX = 0.0004 ! ! D19 D(20,2,3,18) 4.9796 -DE/DX = 0.0 ! ! D20 D(20,2,3,19) 118.7377 -DE/DX = 0.0 ! ! D21 D(21,2,3,4) 130.6178 -DE/DX = 0.0004 ! ! D22 D(21,2,3,18) -104.3008 -DE/DX = 0.0 ! ! D23 D(21,2,3,19) 9.4574 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -175.5228 -DE/DX = -0.0002 ! ! D25 D(2,3,4,6) -56.0605 -DE/DX = -0.0002 ! ! D26 D(2,3,4,7) 65.2659 -DE/DX = -0.0002 ! ! D27 D(18,3,4,5) 59.5056 -DE/DX = 0.0001 ! ! D28 D(18,3,4,6) 178.9679 -DE/DX = 0.0001 ! ! D29 D(18,3,4,7) -59.7058 -DE/DX = 0.0001 ! ! D30 D(19,3,4,5) -55.3787 -DE/DX = 0.0001 ! ! D31 D(19,3,4,6) 64.0836 -DE/DX = 0.0001 ! ! D32 D(19,3,4,7) -174.59 -DE/DX = 0.0001 ! ! D33 D(1,8,9,10) -0.4737 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) -179.9044 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.3957 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.035 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.1492 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.5275 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.2786 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) -0.0997 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.3863 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.2108 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.7651 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.1679 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) -0.0048 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.4144 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.5937 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 1.1841 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01504016 RMS(Int)= 0.00824215 Iteration 2 RMS(Cart)= 0.00021680 RMS(Int)= 0.00824124 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00824124 Iteration 1 RMS(Cart)= 0.00979232 RMS(Int)= 0.00535980 Iteration 2 RMS(Cart)= 0.00637436 RMS(Int)= 0.00593796 Iteration 3 RMS(Cart)= 0.00414788 RMS(Int)= 0.00682046 Iteration 4 RMS(Cart)= 0.00269861 RMS(Int)= 0.00753705 Iteration 5 RMS(Cart)= 0.00175555 RMS(Int)= 0.00804693 Iteration 6 RMS(Cart)= 0.00114199 RMS(Int)= 0.00839357 Iteration 7 RMS(Cart)= 0.00074284 RMS(Int)= 0.00862456 Iteration 8 RMS(Cart)= 0.00048319 RMS(Int)= 0.00877696 Iteration 9 RMS(Cart)= 0.00031430 RMS(Int)= 0.00887694 Iteration 10 RMS(Cart)= 0.00020443 RMS(Int)= 0.00894232 Iteration 11 RMS(Cart)= 0.00013297 RMS(Int)= 0.00898499 Iteration 12 RMS(Cart)= 0.00008649 RMS(Int)= 0.00901280 Iteration 13 RMS(Cart)= 0.00005626 RMS(Int)= 0.00903092 Iteration 14 RMS(Cart)= 0.00003659 RMS(Int)= 0.00904272 Iteration 15 RMS(Cart)= 0.00002380 RMS(Int)= 0.00905039 Iteration 16 RMS(Cart)= 0.00001548 RMS(Int)= 0.00905539 Iteration 17 RMS(Cart)= 0.00001007 RMS(Int)= 0.00905864 Iteration 18 RMS(Cart)= 0.00000655 RMS(Int)= 0.00906075 Iteration 19 RMS(Cart)= 0.00000426 RMS(Int)= 0.00906213 Iteration 20 RMS(Cart)= 0.00000277 RMS(Int)= 0.00906302 Iteration 21 RMS(Cart)= 0.00000180 RMS(Int)= 0.00906360 Iteration 22 RMS(Cart)= 0.00000117 RMS(Int)= 0.00906398 Iteration 23 RMS(Cart)= 0.00000076 RMS(Int)= 0.00906423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010833 0.122078 -0.049709 2 6 0 0.010180 0.182333 1.453076 3 6 0 1.359319 -0.097213 2.174485 4 6 0 2.617072 -0.133442 1.303892 5 1 0 3.476422 -0.395314 1.925593 6 1 0 2.541318 -0.874755 0.506424 7 1 0 2.827028 0.831871 0.840939 8 6 0 -0.599582 -0.985875 -0.662159 9 6 0 -0.604202 -1.120241 -2.047795 10 6 0 -0.026038 -0.138730 -2.842139 11 6 0 0.552933 0.977474 -2.242265 12 6 0 0.560593 1.106672 -0.860564 13 1 0 0.990495 1.990848 -0.406864 14 1 0 0.994744 1.753930 -2.855566 15 1 0 -0.033751 -0.234866 -3.921259 16 1 0 -1.068064 -1.987498 -2.502505 17 1 0 -1.062103 -1.752316 -0.049571 18 1 0 1.520604 0.656839 2.943847 19 1 0 1.232353 -1.044383 2.707991 20 35 0 -0.788709 1.915010 2.144398 21 1 0 -0.730219 -0.531396 1.799580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504139 0.000000 3 C 2.621535 1.555234 0.000000 4 C 2.967054 2.630181 1.530093 0.000000 5 H 4.041097 3.545671 2.152426 1.092507 0.000000 6 H 2.795789 2.901766 2.187263 1.091439 1.765878 7 H 3.057862 2.954868 2.189911 1.090979 1.761865 8 C 1.396167 2.492136 3.559995 3.865082 4.864056 9 C 2.426477 3.785533 4.767562 4.752282 5.741501 10 C 2.804624 4.307350 5.204560 4.916872 5.921514 11 C 2.420090 3.818687 4.616588 4.250886 5.272796 12 C 1.397655 2.551526 3.361372 3.232933 4.303568 13 H 2.150004 2.773286 3.340567 3.175696 4.161004 14 H 3.398082 4.690808 5.372249 4.847186 5.799781 15 H 3.888036 5.390682 6.254413 5.859979 6.821491 16 H 3.403565 4.638685 5.598178 5.613056 6.541823 17 H 2.149075 2.674062 3.680907 4.241337 5.132343 18 H 3.404798 2.174611 1.089278 2.125144 2.443173 19 H 3.242076 2.138540 1.094477 2.172269 2.463591 20 Br 2.938333 2.029364 2.943462 4.062259 4.855596 21 H 2.089118 1.085203 2.166850 3.407115 4.210728 6 7 8 9 10 6 H 0.000000 7 H 1.762414 0.000000 8 C 3.353086 4.159948 0.000000 9 C 4.059384 4.891714 1.392143 0.000000 10 C 4.283214 4.758899 2.408094 1.388747 0.000000 11 C 3.865193 3.833909 2.771238 2.403578 1.393186 12 C 3.117368 2.847342 2.400860 2.779462 2.412841 13 H 3.383907 2.504615 3.384436 3.861942 3.391019 14 H 4.539257 4.227483 3.854795 3.386736 2.150428 15 H 5.161861 5.656900 3.392036 2.149225 1.083421 16 H 4.829025 5.856552 2.146996 1.083542 2.149211 17 H 3.750185 4.753564 1.084721 2.145248 3.387554 18 H 3.054287 2.481855 4.494105 5.708704 6.041744 19 H 2.566916 3.090177 3.836317 5.098646 5.762612 20 Br 4.642717 3.993213 4.040751 5.178926 5.446564 21 H 3.534559 3.928294 2.506747 3.894216 4.711222 11 12 13 14 15 11 C 0.000000 12 C 1.387750 0.000000 13 H 2.141749 1.082787 0.000000 14 H 1.083614 2.141836 2.460141 0.000000 15 H 2.152437 3.394234 4.284140 2.479680 0.000000 16 H 3.389160 3.862950 4.945363 4.286970 2.480803 17 H 3.855904 3.385951 4.283934 4.939432 4.283704 18 H 5.285353 3.949369 3.645252 5.925650 7.095127 19 H 5.390227 4.220531 4.355851 6.232189 6.797447 20 Br 4.682071 3.391728 3.111311 5.310960 6.479515 21 H 4.501075 3.380211 3.767090 5.465217 5.770701 16 17 18 19 20 16 H 0.000000 17 H 2.464189 0.000000 18 H 6.584563 4.629790 0.000000 19 H 5.773271 3.656480 1.741514 0.000000 20 Br 6.074645 4.282233 2.748643 3.627717 0.000000 21 H 4.554372 2.240570 2.790601 2.222624 2.471279 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4676331 0.5755470 0.4993812 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 743.2003465593 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.04D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.005250 0.000696 0.029997 Rot= 0.999995 -0.001500 -0.002740 0.000939 Ang= -0.37 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82652647 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000810731 0.003413918 -0.000181225 2 6 -0.001528750 -0.004137361 0.000658181 3 6 0.000588851 0.004588788 -0.000086437 4 6 -0.000445953 -0.003565103 -0.000435731 5 1 0.000071861 0.000050625 -0.000087679 6 1 0.000565496 0.000108616 -0.000109291 7 1 -0.000590313 0.000066315 0.000499354 8 6 -0.000108281 -0.000017889 -0.000020890 9 6 0.000112878 -0.000072968 0.000206986 10 6 0.000103840 0.000160720 0.000058553 11 6 0.000012304 0.000147460 -0.000237902 12 6 -0.000420789 0.000055705 -0.000097268 13 1 -0.000020559 0.000037886 0.000072735 14 1 -0.000014269 -0.000014297 -0.000040541 15 1 0.000001455 -0.000001577 0.000006062 16 1 0.000017261 0.000001813 0.000028623 17 1 -0.000046963 -0.000008506 -0.000017522 18 1 -0.002679008 -0.000413131 0.001599992 19 1 0.002476477 -0.000678544 -0.001937653 20 35 0.001071300 -0.000602869 -0.002964451 21 1 0.000022431 0.000880397 0.003086105 ------------------------------------------------------------------- Cartesian Forces: Max 0.004588788 RMS 0.001315071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003907541 RMS 0.000906694 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 3 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00298 0.00458 0.01083 0.01866 0.02153 Eigenvalues --- 0.02178 0.02200 0.02214 0.02219 0.02231 Eigenvalues --- 0.02236 0.02333 0.03814 0.04903 0.05256 Eigenvalues --- 0.05708 0.05756 0.09282 0.11128 0.11658 Eigenvalues --- 0.12778 0.15099 0.15913 0.15980 0.16000 Eigenvalues --- 0.16016 0.16055 0.16324 0.16907 0.18782 Eigenvalues --- 0.21881 0.22016 0.22747 0.23313 0.23794 Eigenvalues --- 0.27105 0.28645 0.31483 0.33396 0.33936 Eigenvalues --- 0.34587 0.34710 0.34989 0.35001 0.35098 Eigenvalues --- 0.35468 0.35572 0.35579 0.35585 0.35940 Eigenvalues --- 0.39191 0.42609 0.42755 0.46655 0.47000 Eigenvalues --- 0.474791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.38953067D-03 EMin= 2.97774608D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02739889 RMS(Int)= 0.00076946 Iteration 2 RMS(Cart)= 0.00102032 RMS(Int)= 0.00018722 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00018722 Iteration 1 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000242 Iteration 4 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84241 0.00007 0.00000 0.00057 0.00057 2.84298 R2 2.63837 -0.00007 0.00000 0.00041 0.00041 2.63878 R3 2.64118 0.00010 0.00000 -0.00016 -0.00016 2.64102 R4 2.93897 -0.00030 0.00000 -0.00274 -0.00274 2.93622 R5 3.83494 -0.00195 0.00000 0.00212 0.00212 3.83706 R6 2.05074 0.00039 0.00000 -0.00039 -0.00039 2.05035 R7 2.89146 -0.00017 0.00000 -0.00213 -0.00213 2.88933 R8 2.05844 0.00045 0.00000 -0.00033 -0.00033 2.05811 R9 2.06826 -0.00064 0.00000 0.00123 0.00123 2.06949 R10 2.06454 -0.00001 0.00000 -0.00021 -0.00021 2.06433 R11 2.06252 -0.00003 0.00000 -0.00075 -0.00075 2.06177 R12 2.06165 -0.00027 0.00000 0.00008 0.00008 2.06173 R13 2.63077 -0.00013 0.00000 -0.00021 -0.00021 2.63056 R14 2.04983 0.00002 0.00000 0.00011 0.00011 2.04993 R15 2.62435 0.00017 0.00000 0.00014 0.00014 2.62449 R16 2.04760 -0.00002 0.00000 -0.00006 -0.00006 2.04754 R17 2.63274 -0.00013 0.00000 -0.00029 -0.00029 2.63245 R18 2.04737 -0.00001 0.00000 -0.00002 -0.00002 2.04735 R19 2.62247 0.00009 0.00000 0.00018 0.00018 2.62265 R20 2.04773 0.00001 0.00000 0.00003 0.00003 2.04776 R21 2.04617 0.00005 0.00000 -0.00047 -0.00047 2.04570 A1 2.06684 0.00002 0.00000 -0.00212 -0.00212 2.06472 A2 2.14802 -0.00003 0.00000 0.00247 0.00247 2.15049 A3 2.06798 0.00001 0.00000 -0.00040 -0.00040 2.06758 A4 2.05823 0.00053 0.00000 -0.00099 -0.00154 2.05669 A5 1.94879 -0.00391 0.00000 -0.03891 -0.03902 1.90977 A6 1.85786 0.00272 0.00000 0.04157 0.04154 1.89939 A7 1.91447 0.00207 0.00000 -0.00324 -0.00380 1.91067 A8 1.90237 -0.00173 0.00000 0.00533 0.00488 1.90725 A9 1.75604 0.00033 0.00000 -0.00042 0.00006 1.75609 A10 2.04138 0.00059 0.00000 0.00541 0.00489 2.04628 A11 1.90884 -0.00195 0.00000 -0.00287 -0.00356 1.90528 A12 1.85566 0.00153 0.00000 -0.00335 -0.00377 1.85189 A13 1.87188 0.00242 0.00000 0.04398 0.04399 1.91587 A14 1.93074 -0.00280 0.00000 -0.04423 -0.04411 1.88662 A15 1.84623 0.00009 0.00000 -0.00009 0.00046 1.84669 A16 1.90548 0.00019 0.00000 0.00006 0.00006 1.90555 A17 1.95493 0.00106 0.00000 -0.00180 -0.00180 1.95313 A18 1.95917 -0.00127 0.00000 0.00151 0.00151 1.96068 A19 1.88344 -0.00040 0.00000 0.00087 0.00087 1.88431 A20 1.87778 0.00029 0.00000 -0.00178 -0.00178 1.87600 A21 1.87998 0.00013 0.00000 0.00112 0.00112 1.88110 A22 2.11135 -0.00011 0.00000 0.00044 0.00044 2.11179 A23 2.08609 0.00009 0.00000 -0.00032 -0.00032 2.08578 A24 2.08575 0.00003 0.00000 -0.00012 -0.00012 2.08562 A25 2.09407 0.00011 0.00000 -0.00014 -0.00014 2.09393 A26 2.09020 -0.00008 0.00000 -0.00001 -0.00001 2.09019 A27 2.09888 -0.00003 0.00000 0.00013 0.00013 2.09901 A28 2.08630 0.00006 0.00000 -0.00026 -0.00026 2.08604 A29 2.09906 -0.00003 0.00000 0.00021 0.00021 2.09927 A30 2.09777 -0.00003 0.00000 0.00005 0.00005 2.09782 A31 2.10086 -0.00020 0.00000 0.00046 0.00046 2.10131 A32 2.09419 0.00005 0.00000 0.00002 0.00002 2.09422 A33 2.08811 0.00015 0.00000 -0.00048 -0.00048 2.08763 A34 2.10573 0.00013 0.00000 -0.00010 -0.00010 2.10563 A35 2.08803 -0.00012 0.00000 0.00060 0.00060 2.08863 A36 2.08909 -0.00000 0.00000 -0.00051 -0.00051 2.08858 D1 1.83608 0.00006 0.00000 0.01013 0.01009 1.84618 D2 -2.20652 -0.00029 0.00000 -0.03407 -0.03364 -2.24016 D3 -0.30592 -0.00024 0.00000 -0.03034 -0.03073 -0.33665 D4 -1.27684 -0.00004 0.00000 0.01231 0.01227 -1.26457 D5 0.96374 -0.00039 0.00000 -0.03189 -0.03146 0.93228 D6 2.86434 -0.00034 0.00000 -0.02816 -0.02855 2.83579 D7 -3.09952 0.00003 0.00000 0.00233 0.00233 -3.09719 D8 0.04436 -0.00003 0.00000 0.00176 0.00176 0.04612 D9 0.01475 0.00013 0.00000 0.00031 0.00031 0.01506 D10 -3.12456 0.00007 0.00000 -0.00026 -0.00026 -3.12482 D11 3.10238 0.00003 0.00000 -0.00191 -0.00191 3.10047 D12 -0.06700 0.00003 0.00000 -0.00230 -0.00231 -0.06930 D13 -0.01053 -0.00007 0.00000 0.00029 0.00029 -0.01024 D14 3.10328 -0.00008 0.00000 -0.00010 -0.00010 3.10318 D15 0.20944 -0.00287 0.00000 0.00000 0.00001 0.20944 D16 2.34061 -0.00079 0.00000 0.06058 0.06049 2.40110 D17 -1.95663 -0.00083 0.00000 0.05739 0.05743 -1.89920 D18 -2.04724 0.00028 0.00000 0.06023 0.06027 -1.98697 D19 0.08394 0.00235 0.00000 0.12081 0.12075 0.20469 D20 2.06988 0.00232 0.00000 0.11762 0.11769 2.18757 D21 2.32874 -0.00026 0.00000 0.05964 0.05964 2.38839 D22 -1.82327 0.00182 0.00000 0.12022 0.12012 -1.70315 D23 0.16268 0.00178 0.00000 0.11703 0.11706 0.27974 D24 -3.08427 -0.00034 0.00000 0.01676 0.01684 -3.06743 D25 -0.99930 -0.00005 0.00000 0.01676 0.01684 -0.98246 D26 1.11834 -0.00003 0.00000 0.01800 0.01809 1.13643 D27 1.04865 -0.00014 0.00000 -0.01892 -0.01929 1.02936 D28 3.13363 0.00015 0.00000 -0.01892 -0.01930 3.11433 D29 -1.03192 0.00017 0.00000 -0.01768 -0.01805 -1.04997 D30 -0.95684 -0.00015 0.00000 -0.02052 -0.02023 -0.97707 D31 1.12814 0.00015 0.00000 -0.02053 -0.02024 1.10790 D32 -3.03741 0.00016 0.00000 -0.01928 -0.01899 -3.05640 D33 -0.00832 -0.00010 0.00000 -0.00081 -0.00081 -0.00912 D34 -3.13996 -0.00006 0.00000 0.00033 0.00033 -3.13963 D35 3.13099 -0.00003 0.00000 -0.00023 -0.00024 3.13075 D36 -0.00066 -0.00000 0.00000 0.00090 0.00090 0.00024 D37 -0.00258 0.00000 0.00000 0.00070 0.00070 -0.00188 D38 -3.13337 0.00003 0.00000 0.00087 0.00087 -3.13250 D39 3.12902 -0.00003 0.00000 -0.00045 -0.00045 3.12857 D40 -0.00177 -0.00001 0.00000 -0.00027 -0.00027 -0.00205 D41 0.00674 0.00005 0.00000 -0.00010 -0.00010 0.00663 D42 -3.12779 0.00003 0.00000 -0.00026 -0.00026 -3.12806 D43 3.13754 0.00003 0.00000 -0.00028 -0.00028 3.13727 D44 0.00301 0.00000 0.00000 -0.00044 -0.00044 0.00257 D45 -0.00008 -0.00002 0.00000 -0.00039 -0.00039 -0.00048 D46 -3.11387 -0.00001 0.00000 -0.00002 -0.00002 -3.11389 D47 3.13447 0.00000 0.00000 -0.00023 -0.00023 3.13424 D48 0.02068 0.00001 0.00000 0.00014 0.00014 0.02083 Item Value Threshold Converged? Maximum Force 0.002893 0.000450 NO RMS Force 0.000777 0.000300 NO Maximum Displacement 0.124434 0.001800 NO RMS Displacement 0.027400 0.001200 NO Predicted change in Energy=-7.546417D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013611 0.116520 -0.047149 2 6 0 0.007423 0.170458 1.456176 3 6 0 1.359517 -0.098205 2.173047 4 6 0 2.619129 -0.118687 1.306623 5 1 0 3.476471 -0.391593 1.926155 6 1 0 2.544260 -0.845797 0.496636 7 1 0 2.832481 0.854518 0.862011 8 6 0 -0.602711 -0.990362 -0.661685 9 6 0 -0.606584 -1.123357 -2.047346 10 6 0 -0.028013 -0.140863 -2.840306 11 6 0 0.551078 0.974078 -2.238555 12 6 0 0.558652 1.101654 -0.856606 13 1 0 0.988859 1.985131 -0.402431 14 1 0 0.993484 1.751306 -2.850472 15 1 0 -0.035674 -0.235219 -3.919574 16 1 0 -1.071044 -1.989664 -2.503179 17 1 0 -1.065737 -1.757444 -0.050182 18 1 0 1.482271 0.617541 2.984705 19 1 0 1.260057 -1.078072 2.651874 20 35 0 -0.746836 1.949955 2.078550 21 1 0 -0.743912 -0.510873 1.841538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504439 0.000000 3 C 2.619323 1.553783 0.000000 4 C 2.969737 2.631915 1.528965 0.000000 5 H 4.041383 3.545571 2.151401 1.092398 0.000000 6 H 2.786477 2.896382 2.184689 1.091043 1.766025 7 H 3.077572 2.966804 2.190005 1.091021 1.760658 8 C 1.396381 2.491004 3.561178 3.874830 4.867768 9 C 2.426871 3.784921 4.767411 4.760640 5.744173 10 C 2.805028 4.307892 5.201997 4.919845 5.921438 11 C 2.420029 3.820000 4.611463 4.247264 5.269515 12 C 1.397568 2.553418 3.355570 3.227128 4.299676 13 H 2.150089 2.776810 3.333281 3.163020 4.154436 14 H 3.397851 4.692400 5.365670 4.839528 5.794256 15 H 3.888430 5.391208 6.251829 5.862994 6.821449 16 H 3.403859 4.637425 5.599315 5.624279 6.546199 17 H 2.149120 2.671627 3.684790 4.254960 5.138395 18 H 3.417721 2.170589 1.089105 2.156487 2.472997 19 H 3.214654 2.134856 1.095128 2.139439 2.431134 20 Br 2.901327 2.030485 2.939492 4.025528 4.831397 21 H 2.119929 1.084998 2.169010 3.427826 4.222916 6 7 8 9 10 6 H 0.000000 7 H 1.762851 0.000000 8 C 3.356491 4.186380 0.000000 9 C 4.059150 4.919707 1.392033 0.000000 10 C 4.271850 4.783342 2.407969 1.388822 0.000000 11 C 3.842654 3.851312 2.770698 2.403326 1.393034 12 C 3.092971 2.860947 2.400685 2.779625 2.413108 13 H 3.352872 2.505202 3.384356 3.861850 3.390740 14 H 4.511428 4.238946 3.854266 3.386579 2.150317 15 H 5.150900 5.681320 3.391992 2.149411 1.083412 16 H 4.835053 5.886542 2.146867 1.083510 2.149333 17 H 3.763268 4.780225 1.084778 2.145122 3.387477 18 H 3.075657 2.526867 4.497628 5.719753 6.065219 19 H 2.519559 3.067741 3.802272 5.056586 5.718525 20 Br 4.598912 3.935920 4.021831 5.146643 5.392901 21 H 3.568335 3.951501 2.552641 3.939214 4.750693 11 12 13 14 15 11 C 0.000000 12 C 1.387845 0.000000 13 H 2.141316 1.082537 0.000000 14 H 1.083628 2.141641 2.459187 0.000000 15 H 2.152325 3.394440 4.283681 2.479602 0.000000 16 H 3.388963 3.863076 4.945234 4.286927 2.481178 17 H 3.855422 3.385765 4.283960 4.938962 4.283736 18 H 5.317582 3.980340 3.685979 5.964362 7.120423 19 H 5.350725 4.189583 4.334229 6.192919 6.750796 20 Br 4.612408 3.322508 3.028059 5.231007 6.423257 21 H 4.530920 3.402484 3.777291 5.490989 5.811024 16 17 18 19 20 16 H 0.000000 17 H 2.463970 0.000000 18 H 6.590432 4.619896 0.000000 19 H 5.730585 3.629321 1.742200 0.000000 20 Br 6.051277 4.286958 2.750520 3.677672 0.000000 21 H 4.601130 2.288256 2.745185 2.234783 2.472217 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4626452 0.5850867 0.5069019 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 745.7095575041 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.05D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.012840 0.011480 -0.028154 Rot= 0.999972 0.005113 0.000318 0.005411 Ang= 0.85 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82727650 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000363302 -0.001884487 0.000082451 2 6 0.000918721 0.003439995 -0.000015496 3 6 -0.000923950 -0.003347164 -0.000622385 4 6 0.000343199 0.001728567 0.000264167 5 1 0.000052877 -0.000025655 -0.000014033 6 1 0.000083629 0.000057621 0.000082203 7 1 -0.000086266 0.000079270 0.000021859 8 6 0.000064095 -0.000066826 0.000054216 9 6 -0.000066778 0.000071191 -0.000052003 10 6 -0.000011097 -0.000063005 0.000031094 11 6 0.000028561 0.000025871 0.000025025 12 6 -0.000088573 0.000031602 -0.000019830 13 1 -0.000006162 -0.000004581 0.000032581 14 1 -0.000021918 -0.000008794 0.000007288 15 1 0.000004050 -0.000020059 -0.000001243 16 1 0.000012652 -0.000018092 -0.000013285 17 1 0.000001499 0.000014306 -0.000035475 18 1 -0.000094440 -0.000076954 0.000173220 19 1 0.000040234 -0.000058848 -0.000147437 20 35 0.000131285 0.000120067 -0.000087470 21 1 -0.000018316 0.000005976 0.000234552 ------------------------------------------------------------------- Cartesian Forces: Max 0.003439995 RMS 0.000715295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001752609 RMS 0.000299145 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 3 out of 61 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= -7.50D-04 DEPred=-7.55D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.92D-01 DXNew= 1.1801D+00 8.7605D-01 Trust test= 9.94D-01 RLast= 2.92D-01 DXMaxT set to 8.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00298 0.00456 0.01118 0.01866 0.02153 Eigenvalues --- 0.02178 0.02200 0.02214 0.02220 0.02231 Eigenvalues --- 0.02236 0.02335 0.03800 0.04854 0.05298 Eigenvalues --- 0.05728 0.05777 0.09301 0.11170 0.11759 Eigenvalues --- 0.12815 0.15100 0.15905 0.15978 0.16000 Eigenvalues --- 0.16015 0.16056 0.16300 0.16883 0.18555 Eigenvalues --- 0.21866 0.22016 0.22674 0.23323 0.23801 Eigenvalues --- 0.26962 0.28639 0.31431 0.33389 0.33934 Eigenvalues --- 0.34587 0.34706 0.34974 0.35006 0.35097 Eigenvalues --- 0.35468 0.35572 0.35579 0.35585 0.35937 Eigenvalues --- 0.39188 0.42609 0.42753 0.46655 0.47003 Eigenvalues --- 0.474791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.35401542D-06 EMin= 2.98281458D-03 Quartic linear search produced a step of 0.07534. Iteration 1 RMS(Cart)= 0.00396037 RMS(Int)= 0.00001785 Iteration 2 RMS(Cart)= 0.00001187 RMS(Int)= 0.00001547 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001547 Iteration 1 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84298 -0.00004 0.00004 -0.00020 -0.00016 2.84282 R2 2.63878 0.00003 0.00003 0.00013 0.00016 2.63893 R3 2.64102 -0.00005 -0.00001 -0.00020 -0.00021 2.64081 R4 2.93622 -0.00033 -0.00021 -0.00141 -0.00162 2.93460 R5 3.83706 0.00003 0.00016 0.00202 0.00218 3.83924 R6 2.05035 0.00009 -0.00003 0.00015 0.00012 2.05047 R7 2.88933 0.00010 -0.00016 0.00029 0.00012 2.88945 R8 2.05811 0.00007 -0.00002 0.00006 0.00003 2.05814 R9 2.06949 -0.00002 0.00009 0.00020 0.00029 2.06978 R10 2.06433 0.00004 -0.00002 0.00012 0.00010 2.06443 R11 2.06177 -0.00010 -0.00006 -0.00030 -0.00036 2.06141 R12 2.06173 0.00004 0.00001 0.00025 0.00025 2.06198 R13 2.63056 0.00001 -0.00002 0.00006 0.00004 2.63061 R14 2.04993 -0.00003 0.00001 -0.00010 -0.00009 2.04984 R15 2.62449 -0.00006 0.00001 -0.00015 -0.00014 2.62435 R16 2.04754 0.00001 -0.00000 0.00005 0.00004 2.04758 R17 2.63245 0.00004 -0.00002 0.00008 0.00006 2.63251 R18 2.04735 0.00000 -0.00000 0.00001 0.00001 2.04736 R19 2.62265 -0.00001 0.00001 0.00001 0.00002 2.62267 R20 2.04776 -0.00002 0.00000 -0.00005 -0.00005 2.04771 R21 2.04570 0.00001 -0.00004 -0.00001 -0.00004 2.04565 A1 2.06472 -0.00002 -0.00016 -0.00035 -0.00051 2.06421 A2 2.15049 0.00000 0.00019 0.00023 0.00042 2.15090 A3 2.06758 0.00001 -0.00003 0.00012 0.00009 2.06767 A4 2.05669 0.00024 -0.00012 0.00030 0.00014 2.05683 A5 1.90977 0.00051 -0.00294 0.00068 -0.00227 1.90750 A6 1.89939 -0.00058 0.00313 0.00036 0.00348 1.90288 A7 1.91067 -0.00006 -0.00029 -0.00192 -0.00225 1.90842 A8 1.90725 -0.00025 0.00037 0.00041 0.00074 1.90799 A9 1.75609 0.00012 0.00000 0.00016 0.00020 1.75629 A10 2.04628 0.00026 0.00037 0.00079 0.00111 2.04739 A11 1.90528 -0.00007 -0.00027 0.00104 0.00072 1.90600 A12 1.85189 -0.00010 -0.00028 -0.00159 -0.00190 1.84999 A13 1.91587 -0.00068 0.00331 -0.00021 0.00311 1.91897 A14 1.88662 0.00058 -0.00332 0.00022 -0.00310 1.88353 A15 1.84669 0.00003 0.00003 -0.00044 -0.00036 1.84633 A16 1.90555 0.00007 0.00000 0.00048 0.00049 1.90603 A17 1.95313 0.00011 -0.00014 0.00003 -0.00011 1.95303 A18 1.96068 -0.00018 0.00011 -0.00057 -0.00046 1.96023 A19 1.88431 -0.00008 0.00007 -0.00025 -0.00018 1.88412 A20 1.87600 0.00004 -0.00013 0.00028 0.00015 1.87615 A21 1.88110 0.00003 0.00008 0.00004 0.00012 1.88122 A22 2.11179 -0.00000 0.00003 0.00001 0.00004 2.11183 A23 2.08578 0.00002 -0.00002 0.00014 0.00011 2.08589 A24 2.08562 -0.00002 -0.00001 -0.00015 -0.00015 2.08547 A25 2.09393 -0.00001 -0.00001 -0.00010 -0.00011 2.09382 A26 2.09019 0.00002 -0.00000 0.00012 0.00012 2.09031 A27 2.09901 -0.00000 0.00001 -0.00001 -0.00001 2.09900 A28 2.08604 0.00001 -0.00002 0.00003 0.00001 2.08605 A29 2.09927 -0.00002 0.00002 -0.00011 -0.00010 2.09918 A30 2.09782 0.00001 0.00000 0.00008 0.00009 2.09791 A31 2.10131 0.00000 0.00003 0.00011 0.00015 2.10146 A32 2.09422 -0.00001 0.00000 -0.00006 -0.00005 2.09416 A33 2.08763 0.00000 -0.00004 -0.00006 -0.00010 2.08754 A34 2.10563 -0.00001 -0.00001 -0.00016 -0.00017 2.10546 A35 2.08863 -0.00003 0.00005 -0.00018 -0.00014 2.08850 A36 2.08858 0.00004 -0.00004 0.00035 0.00031 2.08889 D1 1.84618 -0.00044 0.00076 -0.00431 -0.00355 1.84263 D2 -2.24016 0.00013 -0.00253 -0.00611 -0.00861 -2.24877 D3 -0.33665 0.00022 -0.00231 -0.00542 -0.00777 -0.34442 D4 -1.26457 -0.00047 0.00092 -0.00426 -0.00333 -1.26791 D5 0.93228 0.00010 -0.00237 -0.00606 -0.00840 0.92388 D6 2.83579 0.00020 -0.00215 -0.00537 -0.00755 2.82823 D7 -3.09719 -0.00003 0.00018 -0.00075 -0.00058 -3.09776 D8 0.04612 -0.00001 0.00013 0.00030 0.00043 0.04656 D9 0.01506 -0.00000 0.00002 -0.00080 -0.00078 0.01428 D10 -3.12482 0.00001 -0.00002 0.00026 0.00024 -3.12459 D11 3.10047 0.00001 -0.00014 -0.00011 -0.00025 3.10021 D12 -0.06930 0.00002 -0.00017 0.00008 -0.00009 -0.06939 D13 -0.01024 -0.00001 0.00002 -0.00005 -0.00003 -0.01027 D14 3.10318 -0.00001 -0.00001 0.00014 0.00014 3.10331 D15 0.20944 0.00175 0.00000 0.00000 -0.00000 0.20944 D16 2.40110 0.00096 0.00456 0.00126 0.00581 2.40691 D17 -1.89920 0.00091 0.00433 0.00044 0.00476 -1.89444 D18 -1.98697 0.00090 0.00454 0.00054 0.00508 -1.98189 D19 0.20469 0.00011 0.00910 0.00180 0.01089 0.21558 D20 2.18757 0.00006 0.00887 0.00097 0.00984 2.19741 D21 2.38839 0.00092 0.00449 0.00109 0.00559 2.39397 D22 -1.70315 0.00013 0.00905 0.00236 0.01140 -1.69175 D23 0.27974 0.00008 0.00882 0.00153 0.01035 0.29009 D24 -3.06743 -0.00035 0.00127 -0.00159 -0.00031 -3.06774 D25 -0.98246 -0.00033 0.00127 -0.00157 -0.00029 -0.98275 D26 1.13643 -0.00033 0.00136 -0.00191 -0.00054 1.13589 D27 1.02936 0.00014 -0.00145 -0.00349 -0.00497 1.02439 D28 3.11433 0.00016 -0.00145 -0.00346 -0.00495 3.10939 D29 -1.04997 0.00016 -0.00136 -0.00380 -0.00519 -1.05516 D30 -0.97707 0.00015 -0.00152 -0.00297 -0.00447 -0.98155 D31 1.10790 0.00017 -0.00152 -0.00295 -0.00445 1.10345 D32 -3.05640 0.00017 -0.00143 -0.00329 -0.00470 -3.06110 D33 -0.00912 0.00002 -0.00006 0.00128 0.00122 -0.00791 D34 -3.13963 -0.00000 0.00002 0.00010 0.00013 -3.13951 D35 3.13075 0.00000 -0.00002 0.00022 0.00020 3.13096 D36 0.00024 -0.00002 0.00007 -0.00095 -0.00089 -0.00064 D37 -0.00188 -0.00002 0.00005 -0.00088 -0.00083 -0.00271 D38 -3.13250 -0.00002 0.00007 -0.00083 -0.00076 -3.13326 D39 3.12857 0.00000 -0.00003 0.00030 0.00027 3.12884 D40 -0.00205 0.00001 -0.00002 0.00036 0.00034 -0.00171 D41 0.00663 0.00001 -0.00001 0.00004 0.00003 0.00667 D42 -3.12806 0.00002 -0.00002 0.00056 0.00054 -3.12752 D43 3.13727 0.00000 -0.00002 -0.00002 -0.00004 3.13723 D44 0.00257 0.00001 -0.00003 0.00050 0.00047 0.00304 D45 -0.00048 0.00001 -0.00003 0.00043 0.00040 -0.00008 D46 -3.11389 0.00001 -0.00000 0.00024 0.00024 -3.11365 D47 3.13424 -0.00000 -0.00002 -0.00009 -0.00010 3.13414 D48 0.02083 -0.00000 0.00001 -0.00027 -0.00026 0.02057 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.017411 0.001800 NO RMS Displacement 0.003960 0.001200 NO Predicted change in Energy=-6.058313D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013586 0.117268 -0.047337 2 6 0 0.007487 0.170937 1.455910 3 6 0 1.358538 -0.098674 2.172532 4 6 0 2.619248 -0.120290 1.307615 5 1 0 3.475994 -0.393635 1.927869 6 1 0 2.544736 -0.847438 0.497883 7 1 0 2.833347 0.852902 0.863005 8 6 0 -0.599848 -0.991465 -0.661438 9 6 0 -0.604486 -1.124509 -2.047115 10 6 0 -0.028295 -0.140950 -2.840360 11 6 0 0.548280 0.975527 -2.238968 12 6 0 0.555821 1.103677 -0.857062 13 1 0 0.983775 1.988299 -0.403038 14 1 0 0.988356 1.753792 -2.851199 15 1 0 -0.035943 -0.235685 -3.919598 16 1 0 -1.066768 -1.992154 -2.502671 17 1 0 -1.060868 -1.759525 -0.049735 18 1 0 1.479668 0.612774 2.988226 19 1 0 1.258096 -1.081025 2.646386 20 35 0 -0.737622 1.956989 2.074284 21 1 0 -0.746368 -0.505787 1.844640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504353 0.000000 3 C 2.618621 1.552925 0.000000 4 C 2.970546 2.632128 1.529031 0.000000 5 H 4.042231 3.545706 2.151855 1.092450 0.000000 6 H 2.787998 2.896987 2.184527 1.090854 1.765797 7 H 3.078134 2.966833 2.189844 1.091154 1.760905 8 C 1.396464 2.490622 3.558614 3.872815 4.865635 9 C 2.426991 3.784690 4.765629 4.759740 5.743257 10 C 2.804972 4.307725 5.201363 4.920935 5.922829 11 C 2.419824 3.819941 4.612132 4.250644 5.273391 12 C 1.397455 2.553530 3.356850 3.231354 4.304090 13 H 2.149885 2.776982 3.336085 3.169740 4.161478 14 H 3.397608 4.692411 5.367172 4.844349 5.799938 15 H 3.888378 5.391041 6.251192 5.864052 6.822868 16 H 3.404044 4.637171 5.596864 5.622176 6.543824 17 H 2.149223 2.671148 3.681089 4.251205 5.134169 18 H 3.419061 2.170374 1.089123 2.158814 2.474376 19 H 3.210799 2.132760 1.095281 2.137301 2.430606 20 Br 2.900013 2.031638 2.937566 4.021373 4.827156 21 H 2.122438 1.085063 2.168844 3.429923 4.224671 6 7 8 9 10 6 H 0.000000 7 H 1.762886 0.000000 8 C 3.354575 4.184787 0.000000 9 C 4.058495 4.919111 1.392057 0.000000 10 C 4.273579 4.784522 2.407852 1.388749 0.000000 11 C 3.846998 3.854712 2.770534 2.403296 1.393065 12 C 3.098146 2.865073 2.400721 2.779812 2.413247 13 H 3.360009 2.512550 3.384320 3.862012 3.390947 14 H 4.517196 4.243926 3.854073 3.386490 2.150289 15 H 5.152503 5.682530 3.391873 2.149289 1.083415 16 H 4.832872 5.884982 2.146982 1.083533 2.149283 17 H 3.759277 4.777319 1.084729 2.145008 3.387268 18 H 3.077076 2.531140 4.496445 5.719835 6.067492 19 H 2.515168 3.066257 3.794955 5.049759 5.713399 20 Br 4.596055 3.929125 4.024492 5.147746 5.390567 21 H 3.572372 3.952720 2.556907 3.943184 4.753731 11 12 13 14 15 11 C 0.000000 12 C 1.387856 0.000000 13 H 2.141495 1.082514 0.000000 14 H 1.083600 2.141569 2.459371 0.000000 15 H 2.152410 3.394585 4.283938 2.479654 0.000000 16 H 3.388960 3.863288 4.945421 4.286854 2.481022 17 H 3.855206 3.385763 4.283873 4.938716 4.283504 18 H 5.321901 3.985061 3.693054 5.970108 7.122850 19 H 5.347891 4.188110 4.335319 6.191316 6.745465 20 Br 4.606621 3.315709 3.016838 5.223091 6.420810 21 H 4.532798 3.403713 3.777024 5.492346 5.814129 16 17 18 19 20 16 H 0.000000 17 H 2.463949 0.000000 18 H 6.589380 4.616419 0.000000 19 H 5.722581 3.620363 1.742098 0.000000 20 Br 6.054137 4.292833 2.749286 3.679636 0.000000 21 H 4.605546 2.293343 2.741204 2.234183 2.473474 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4634123 0.5854659 0.5072633 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 745.8572890380 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.05D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.002771 0.003708 -0.001253 Rot= 0.999999 0.000586 -0.000223 0.001024 Ang= 0.14 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82728258 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000521990 -0.002354116 0.000091963 2 6 0.000953932 0.004423462 0.000005857 3 6 -0.000782953 -0.004348174 -0.000473658 4 6 0.000326628 0.002279604 0.000325703 5 1 -0.000013909 0.000003515 -0.000000931 6 1 0.000015521 -0.000000298 -0.000002147 7 1 -0.000022589 0.000013118 0.000008637 8 6 -0.000019148 0.000013719 0.000005614 9 6 0.000024119 -0.000010208 0.000003463 10 6 -0.000003885 -0.000000647 0.000005169 11 6 0.000004094 0.000016741 0.000006557 12 6 -0.000002809 -0.000002042 -0.000036537 13 1 0.000002405 -0.000001080 0.000003373 14 1 0.000000436 -0.000002984 -0.000002407 15 1 -0.000000658 0.000002022 -0.000001254 16 1 0.000000094 0.000000338 0.000002153 17 1 0.000000688 -0.000006287 -0.000001695 18 1 0.000037900 -0.000027675 0.000015278 19 1 0.000017468 -0.000012895 0.000021816 20 35 -0.000009610 0.000015340 0.000008064 21 1 -0.000005734 -0.000001454 0.000014982 ------------------------------------------------------------------- Cartesian Forces: Max 0.004423462 RMS 0.000903797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002117410 RMS 0.000349789 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 3 out of 61 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= -6.08D-06 DEPred=-6.06D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.24D-02 DXNew= 1.4733D+00 9.7347D-02 Trust test= 1.00D+00 RLast= 3.24D-02 DXMaxT set to 8.76D-01 ITU= 1 1 0 Eigenvalues --- 0.00296 0.00456 0.01133 0.01867 0.02153 Eigenvalues --- 0.02178 0.02200 0.02214 0.02226 0.02234 Eigenvalues --- 0.02241 0.02335 0.03800 0.04836 0.05308 Eigenvalues --- 0.05729 0.05809 0.09317 0.11213 0.11783 Eigenvalues --- 0.12751 0.15088 0.15885 0.15970 0.16000 Eigenvalues --- 0.16012 0.16053 0.16270 0.16787 0.18498 Eigenvalues --- 0.21862 0.22016 0.22716 0.23321 0.23800 Eigenvalues --- 0.26740 0.28605 0.31434 0.33379 0.33936 Eigenvalues --- 0.34587 0.34736 0.34972 0.35001 0.35091 Eigenvalues --- 0.35471 0.35572 0.35580 0.35585 0.35937 Eigenvalues --- 0.39189 0.42610 0.42755 0.46655 0.47030 Eigenvalues --- 0.474781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.38942683D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03379 -0.03379 Iteration 1 RMS(Cart)= 0.00021373 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84282 0.00001 -0.00001 0.00001 0.00001 2.84282 R2 2.63893 -0.00001 0.00001 -0.00002 -0.00002 2.63892 R3 2.64081 0.00002 -0.00001 0.00006 0.00005 2.64086 R4 2.93460 -0.00005 -0.00005 -0.00022 -0.00028 2.93432 R5 3.83924 0.00002 0.00007 0.00026 0.00033 3.83957 R6 2.05047 0.00001 0.00000 0.00002 0.00002 2.05049 R7 2.88945 0.00003 0.00000 0.00012 0.00012 2.88957 R8 2.05814 -0.00000 0.00000 -0.00001 -0.00001 2.05814 R9 2.06978 0.00002 0.00001 0.00007 0.00008 2.06986 R10 2.06443 -0.00001 0.00000 -0.00004 -0.00004 2.06440 R11 2.06141 0.00000 -0.00001 0.00001 -0.00000 2.06141 R12 2.06198 0.00000 0.00001 0.00001 0.00002 2.06200 R13 2.63061 -0.00000 0.00000 0.00000 0.00000 2.63061 R14 2.04984 0.00000 -0.00000 0.00001 0.00001 2.04985 R15 2.62435 0.00000 -0.00000 -0.00000 -0.00001 2.62435 R16 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R17 2.63251 -0.00000 0.00000 0.00001 0.00001 2.63252 R18 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R19 2.62267 -0.00001 0.00000 -0.00003 -0.00003 2.62263 R20 2.04771 -0.00000 -0.00000 -0.00000 -0.00000 2.04771 R21 2.04565 0.00000 -0.00000 0.00001 0.00000 2.04566 A1 2.06421 -0.00001 -0.00002 -0.00003 -0.00005 2.06416 A2 2.15090 0.00002 0.00001 0.00004 0.00005 2.15096 A3 2.06767 -0.00000 0.00000 -0.00001 -0.00000 2.06766 A4 2.05683 0.00002 0.00000 0.00012 0.00012 2.05695 A5 1.90750 0.00076 -0.00008 0.00006 -0.00002 1.90748 A6 1.90288 -0.00077 0.00012 -0.00001 0.00010 1.90298 A7 1.90842 0.00007 -0.00008 0.00001 -0.00007 1.90835 A8 1.90799 -0.00009 0.00002 -0.00003 -0.00001 1.90798 A9 1.75629 0.00000 0.00001 -0.00018 -0.00017 1.75612 A10 2.04739 -0.00003 0.00004 -0.00006 -0.00002 2.04736 A11 1.90600 0.00008 0.00002 0.00038 0.00040 1.90640 A12 1.84999 0.00000 -0.00006 0.00022 0.00015 1.85014 A13 1.91897 -0.00079 0.00010 -0.00026 -0.00016 1.91882 A14 1.88353 0.00081 -0.00010 -0.00004 -0.00015 1.88338 A15 1.84633 -0.00002 -0.00001 -0.00024 -0.00026 1.84607 A16 1.90603 -0.00001 0.00002 -0.00005 -0.00003 1.90600 A17 1.95303 0.00003 -0.00000 0.00018 0.00017 1.95320 A18 1.96023 -0.00004 -0.00002 -0.00024 -0.00026 1.95997 A19 1.88412 -0.00001 -0.00001 0.00002 0.00001 1.88414 A20 1.87615 0.00002 0.00001 0.00005 0.00006 1.87620 A21 1.88122 0.00001 0.00000 0.00005 0.00005 1.88127 A22 2.11183 -0.00000 0.00000 -0.00002 -0.00002 2.11180 A23 2.08589 0.00001 0.00000 0.00004 0.00004 2.08593 A24 2.08547 -0.00000 -0.00001 -0.00001 -0.00002 2.08545 A25 2.09382 0.00001 -0.00000 0.00002 0.00002 2.09384 A26 2.09031 -0.00000 0.00000 -0.00003 -0.00002 2.09029 A27 2.09900 -0.00000 -0.00000 0.00001 0.00001 2.09901 A28 2.08605 0.00000 0.00000 0.00002 0.00002 2.08607 A29 2.09918 -0.00000 -0.00000 0.00000 0.00000 2.09918 A30 2.09791 -0.00000 0.00000 -0.00002 -0.00002 2.09789 A31 2.10146 -0.00001 0.00000 -0.00004 -0.00004 2.10142 A32 2.09416 0.00000 -0.00000 -0.00000 -0.00001 2.09416 A33 2.08754 0.00001 -0.00000 0.00005 0.00005 2.08758 A34 2.10546 0.00001 -0.00001 0.00004 0.00003 2.10549 A35 2.08850 -0.00001 -0.00000 -0.00004 -0.00005 2.08845 A36 2.08889 -0.00000 0.00001 0.00001 0.00002 2.08890 D1 1.84263 -0.00053 -0.00012 -0.00005 -0.00017 1.84246 D2 -2.24877 0.00026 -0.00029 0.00011 -0.00018 -2.24895 D3 -0.34442 0.00026 -0.00026 -0.00008 -0.00035 -0.34476 D4 -1.26791 -0.00053 -0.00011 -0.00002 -0.00013 -1.26803 D5 0.92388 0.00026 -0.00028 0.00014 -0.00014 0.92374 D6 2.82823 0.00026 -0.00026 -0.00005 -0.00031 2.82793 D7 -3.09776 0.00001 -0.00002 0.00030 0.00028 -3.09748 D8 0.04656 -0.00000 0.00001 -0.00005 -0.00003 0.04652 D9 0.01428 0.00001 -0.00003 0.00027 0.00025 0.01452 D10 -3.12459 -0.00000 0.00001 -0.00008 -0.00007 -3.12465 D11 3.10021 0.00000 -0.00001 -0.00001 -0.00002 3.10020 D12 -0.06939 0.00000 -0.00000 -0.00001 -0.00001 -0.06941 D13 -0.01027 0.00000 -0.00000 0.00002 0.00002 -0.01024 D14 3.10331 0.00000 0.00000 0.00002 0.00003 3.10334 D15 0.20944 0.00212 -0.00000 0.00000 -0.00000 0.20944 D16 2.40691 0.00107 0.00020 -0.00008 0.00012 2.40703 D17 -1.89444 0.00109 0.00016 -0.00007 0.00009 -1.89435 D18 -1.98189 0.00098 0.00017 -0.00018 -0.00001 -1.98190 D19 0.21558 -0.00006 0.00037 -0.00026 0.00011 0.21569 D20 2.19741 -0.00005 0.00033 -0.00025 0.00008 2.19749 D21 2.39397 0.00099 0.00019 0.00005 0.00023 2.39421 D22 -1.69175 -0.00005 0.00039 -0.00003 0.00035 -1.69139 D23 0.29009 -0.00004 0.00035 -0.00003 0.00032 0.29041 D24 -3.06774 -0.00042 -0.00001 -0.00039 -0.00040 -3.06814 D25 -0.98275 -0.00041 -0.00001 -0.00028 -0.00029 -0.98304 D26 1.13589 -0.00041 -0.00002 -0.00027 -0.00029 1.13560 D27 1.02439 0.00020 -0.00017 -0.00063 -0.00079 1.02360 D28 3.10939 0.00021 -0.00017 -0.00052 -0.00069 3.10870 D29 -1.05516 0.00021 -0.00018 -0.00051 -0.00068 -1.05584 D30 -0.98155 0.00020 -0.00015 -0.00018 -0.00033 -0.98187 D31 1.10345 0.00020 -0.00015 -0.00007 -0.00022 1.10323 D32 -3.06110 0.00021 -0.00016 -0.00006 -0.00022 -3.06131 D33 -0.00791 -0.00001 0.00004 -0.00043 -0.00039 -0.00830 D34 -3.13951 -0.00000 0.00000 -0.00013 -0.00013 -3.13964 D35 3.13096 -0.00000 0.00001 -0.00008 -0.00007 3.13088 D36 -0.00064 0.00000 -0.00003 0.00022 0.00019 -0.00046 D37 -0.00271 0.00001 -0.00003 0.00029 0.00026 -0.00245 D38 -3.13326 0.00001 -0.00003 0.00025 0.00023 -3.13303 D39 3.12884 -0.00000 0.00001 -0.00001 -0.00000 3.12884 D40 -0.00171 -0.00000 0.00001 -0.00004 -0.00003 -0.00175 D41 0.00667 0.00000 0.00000 0.00001 0.00001 0.00668 D42 -3.12752 -0.00000 0.00002 -0.00012 -0.00010 -3.12762 D43 3.13723 0.00000 -0.00000 0.00004 0.00004 3.13727 D44 0.00304 -0.00000 0.00002 -0.00009 -0.00007 0.00297 D45 -0.00008 -0.00000 0.00001 -0.00016 -0.00015 -0.00023 D46 -3.11365 -0.00000 0.00001 -0.00016 -0.00015 -3.11380 D47 3.13414 -0.00000 -0.00000 -0.00004 -0.00004 3.13410 D48 0.02057 -0.00000 -0.00001 -0.00003 -0.00004 0.02052 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000661 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-6.076501D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5044 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3965 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3975 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5529 -DE/DX = -0.0001 ! ! R5 R(2,20) 2.0316 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0851 -DE/DX = 0.0 ! ! R7 R(3,4) 1.529 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0891 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0953 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0925 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0909 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0912 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3921 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0847 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3887 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3931 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3879 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0825 -DE/DX = 0.0 ! ! A1 A(2,1,8) 118.2706 -DE/DX = 0.0 ! ! A2 A(2,1,12) 123.2376 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.4686 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.8475 -DE/DX = 0.0 ! ! A5 A(1,2,20) 109.2915 -DE/DX = 0.0008 ! ! A6 A(1,2,21) 109.0267 -DE/DX = -0.0008 ! ! A7 A(3,2,20) 109.3445 -DE/DX = 0.0001 ! ! A8 A(3,2,21) 109.3198 -DE/DX = -0.0001 ! ! A9 A(20,2,21) 100.6282 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.3066 -DE/DX = 0.0 ! ! A11 A(2,3,18) 109.2058 -DE/DX = 0.0001 ! ! A12 A(2,3,19) 105.9964 -DE/DX = 0.0 ! ! A13 A(4,3,18) 109.9491 -DE/DX = -0.0008 ! ! A14 A(4,3,19) 107.9181 -DE/DX = 0.0008 ! ! A15 A(18,3,19) 105.7868 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.2077 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.9002 -DE/DX = 0.0 ! ! A18 A(3,4,7) 112.3127 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.9524 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.4954 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.7862 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.9987 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.5126 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.4885 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.9672 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7662 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.2641 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.5217 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2739 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.2014 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.4048 -DE/DX = 0.0 ! ! A32 A(10,11,14) 119.9868 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.6071 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.634 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.6622 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.6845 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 105.575 -DE/DX = -0.0005 ! ! D2 D(8,1,2,20) -128.845 -DE/DX = 0.0003 ! ! D3 D(8,1,2,21) -19.7335 -DE/DX = 0.0003 ! ! D4 D(12,1,2,3) -72.6456 -DE/DX = -0.0005 ! ! D5 D(12,1,2,20) 52.9344 -DE/DX = 0.0003 ! ! D6 D(12,1,2,21) 162.0459 -DE/DX = 0.0003 ! ! D7 D(2,1,8,9) -177.4888 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 2.6674 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.8182 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.0256 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 177.6291 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -3.9759 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.5882 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 177.8068 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 12.0002 -DE/DX = 0.0021 ! ! D16 D(1,2,3,18) 137.9058 -DE/DX = 0.0011 ! ! D17 D(1,2,3,19) -108.5434 -DE/DX = 0.0011 ! ! D18 D(20,2,3,4) -113.5538 -DE/DX = 0.001 ! ! D19 D(20,2,3,18) 12.3518 -DE/DX = -0.0001 ! ! D20 D(20,2,3,19) 125.9026 -DE/DX = 0.0 ! ! D21 D(21,2,3,4) 137.1645 -DE/DX = 0.001 ! ! D22 D(21,2,3,18) -96.9299 -DE/DX = 0.0 ! ! D23 D(21,2,3,19) 16.6208 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -175.7686 -DE/DX = -0.0004 ! ! D25 D(2,3,4,6) -56.3073 -DE/DX = -0.0004 ! ! D26 D(2,3,4,7) 65.0818 -DE/DX = -0.0004 ! ! D27 D(18,3,4,5) 58.6935 -DE/DX = 0.0002 ! ! D28 D(18,3,4,6) 178.1548 -DE/DX = 0.0002 ! ! D29 D(18,3,4,7) -60.4561 -DE/DX = 0.0002 ! ! D30 D(19,3,4,5) -56.2384 -DE/DX = 0.0002 ! ! D31 D(19,3,4,6) 63.2229 -DE/DX = 0.0002 ! ! D32 D(19,3,4,7) -175.388 -DE/DX = 0.0002 ! ! D33 D(1,8,9,10) -0.4531 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) -179.8806 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.3906 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.0368 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.1552 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.5227 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.2694 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) -0.0981 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.382 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.1937 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.75 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.1743 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) -0.0044 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.399 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.5729 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 1.1783 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01510204 RMS(Int)= 0.00824355 Iteration 2 RMS(Cart)= 0.00021504 RMS(Int)= 0.00824263 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00824263 Iteration 1 RMS(Cart)= 0.00984330 RMS(Int)= 0.00536250 Iteration 2 RMS(Cart)= 0.00641270 RMS(Int)= 0.00594076 Iteration 3 RMS(Cart)= 0.00417536 RMS(Int)= 0.00682383 Iteration 4 RMS(Cart)= 0.00271777 RMS(Int)= 0.00754115 Iteration 5 RMS(Cart)= 0.00176870 RMS(Int)= 0.00805171 Iteration 6 RMS(Cart)= 0.00115093 RMS(Int)= 0.00839891 Iteration 7 RMS(Cart)= 0.00074889 RMS(Int)= 0.00863034 Iteration 8 RMS(Cart)= 0.00048727 RMS(Int)= 0.00878307 Iteration 9 RMS(Cart)= 0.00031703 RMS(Int)= 0.00888329 Iteration 10 RMS(Cart)= 0.00020627 RMS(Int)= 0.00894885 Iteration 11 RMS(Cart)= 0.00013420 RMS(Int)= 0.00899165 Iteration 12 RMS(Cart)= 0.00008731 RMS(Int)= 0.00901955 Iteration 13 RMS(Cart)= 0.00005681 RMS(Int)= 0.00903773 Iteration 14 RMS(Cart)= 0.00003696 RMS(Int)= 0.00904957 Iteration 15 RMS(Cart)= 0.00002405 RMS(Int)= 0.00905728 Iteration 16 RMS(Cart)= 0.00001564 RMS(Int)= 0.00906229 Iteration 17 RMS(Cart)= 0.00001018 RMS(Int)= 0.00906556 Iteration 18 RMS(Cart)= 0.00000662 RMS(Int)= 0.00906768 Iteration 19 RMS(Cart)= 0.00000431 RMS(Int)= 0.00906906 Iteration 20 RMS(Cart)= 0.00000280 RMS(Int)= 0.00906996 Iteration 21 RMS(Cart)= 0.00000182 RMS(Int)= 0.00907055 Iteration 22 RMS(Cart)= 0.00000119 RMS(Int)= 0.00907093 Iteration 23 RMS(Cart)= 0.00000077 RMS(Int)= 0.00907118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011692 0.120342 -0.053928 2 6 0 0.013536 0.184877 1.448835 3 6 0 1.353331 -0.134910 2.165798 4 6 0 2.628668 -0.076444 1.323848 5 1 0 3.479989 -0.374372 1.940255 6 1 0 2.581977 -0.749953 0.466705 7 1 0 2.831180 0.928000 0.948025 8 6 0 -0.616283 -0.983828 -0.658414 9 6 0 -0.625761 -1.127306 -2.043030 10 6 0 -0.036419 -0.158612 -2.844880 11 6 0 0.558456 0.953448 -2.253159 12 6 0 0.571030 1.091796 -0.872287 13 1 0 1.013548 1.973100 -0.425803 14 1 0 1.009052 1.720247 -2.872187 15 1 0 -0.047895 -0.261320 -3.923360 16 1 0 -1.102233 -1.991201 -2.491052 17 1 0 -1.087659 -1.740159 -0.039997 18 1 0 1.481307 0.541477 3.009886 19 1 0 1.231853 -1.133160 2.600167 20 35 0 -0.714771 1.955755 2.128695 21 1 0 -0.751654 -0.496751 1.805711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504360 0.000000 3 C 2.618326 1.552853 0.000000 4 C 2.984710 2.631126 1.529307 0.000000 5 H 4.051339 3.545497 2.151949 1.092459 0.000000 6 H 2.784886 2.904372 2.185124 1.091095 1.766023 7 H 3.120600 2.956714 2.190156 1.091403 1.761148 8 C 1.396468 2.490590 3.546296 3.909273 4.889168 9 C 2.426980 3.784659 4.755617 4.799113 5.769805 10 C 2.804967 4.307722 5.199891 4.948508 5.942154 11 C 2.419866 3.820000 4.619906 4.259277 5.280453 12 C 1.397497 2.553607 3.368496 3.228260 4.303728 13 H 2.149912 2.777055 3.357910 3.141739 4.146346 14 H 3.397675 4.692509 5.379724 4.843342 5.801082 15 H 3.888377 5.391043 6.249581 5.893331 6.844028 16 H 3.404037 4.637129 5.582282 5.669160 6.576274 17 H 2.149270 2.671144 3.660709 4.294078 5.162381 18 H 3.434146 2.172187 1.089202 2.130959 2.444917 19 H 3.187773 2.132389 1.095416 2.167194 2.462795 20 Br 2.937159 2.031908 2.940970 3.994521 4.802188 21 H 2.094423 1.085123 2.166000 3.440265 4.235550 6 7 8 9 10 6 H 0.000000 7 H 1.763319 0.000000 8 C 3.398449 4.256845 0.000000 9 C 4.090324 5.012098 1.392062 0.000000 10 C 4.262895 4.877497 2.407875 1.388761 0.000000 11 C 3.793926 3.926003 2.770607 2.403344 1.393085 12 C 3.037901 2.906654 2.400764 2.779813 2.413221 13 H 3.266735 2.506676 3.384358 3.862030 3.390952 14 H 4.441191 4.306022 3.854157 3.386543 2.150318 15 H 5.140783 5.782209 3.391896 2.149303 1.083420 16 H 4.884918 5.985041 2.146978 1.083542 2.149311 17 H 3.834512 4.842784 1.084745 2.145013 3.387295 18 H 3.057292 2.494559 4.492534 5.723332 6.088670 19 H 2.553692 3.088009 3.749167 5.001004 5.675103 20 Br 4.577293 3.876084 4.052014 5.188109 5.446756 21 H 3.601409 3.949967 2.515448 3.902084 4.717404 11 12 13 14 15 11 C 0.000000 12 C 1.387842 0.000000 13 H 2.141501 1.082528 0.000000 14 H 1.083611 2.141591 2.459420 0.000000 15 H 2.152416 3.394560 4.283946 2.479659 0.000000 16 H 3.389017 3.863299 4.945449 4.286914 2.481052 17 H 3.855295 3.385842 4.283947 4.938817 4.283525 18 H 5.359200 4.025261 3.751307 6.017583 7.145127 19 H 5.325615 4.176727 4.342005 6.175616 6.704794 20 Br 4.671870 3.377218 3.084290 5.294889 6.479777 21 H 4.504875 3.382994 3.767726 5.467897 5.776933 16 17 18 19 20 16 H 0.000000 17 H 2.463922 0.000000 18 H 6.584031 4.594261 0.000000 19 H 5.666102 3.566378 1.741984 0.000000 20 Br 6.088567 4.301400 2.756708 3.681443 0.000000 21 H 4.562725 2.250688 2.741181 2.229456 2.473957 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4773732 0.5742318 0.5014903 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 743.6969807839 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.09D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.005870 0.000575 0.028830 Rot= 0.999994 -0.001627 -0.002828 0.001023 Ang= -0.39 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82734637 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000663456 0.001996945 -0.000109795 2 6 -0.001101627 -0.001498254 0.000862260 3 6 0.000070795 0.002004894 -0.000077134 4 6 -0.000345123 -0.002153335 -0.000510203 5 1 0.000065369 0.000048782 -0.000101715 6 1 0.000558590 0.000094617 -0.000098380 7 1 -0.000655421 0.000064620 0.000463520 8 6 -0.000103443 -0.000019334 0.000001851 9 6 0.000109655 -0.000058534 0.000212223 10 6 0.000103653 0.000160306 0.000057018 11 6 0.000016053 0.000149648 -0.000250994 12 6 -0.000376566 0.000054286 -0.000025487 13 1 0.000023153 0.000047612 0.000109505 14 1 -0.000015033 -0.000015082 -0.000041757 15 1 0.000003551 -0.000000018 0.000006115 16 1 0.000017971 0.000000972 0.000031964 17 1 -0.000046668 -0.000008360 -0.000016930 18 1 -0.002677828 -0.000546004 0.001432659 19 1 0.002504515 -0.000447433 -0.001957543 20 35 0.001100944 -0.000723407 -0.003018503 21 1 0.000084004 0.000847078 0.003031325 ------------------------------------------------------------------- Cartesian Forces: Max 0.003031325 RMS 0.000972924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003359626 RMS 0.000821115 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 4 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00296 0.00458 0.01129 0.01866 0.02153 Eigenvalues --- 0.02178 0.02200 0.02214 0.02226 0.02235 Eigenvalues --- 0.02241 0.02334 0.03813 0.04877 0.05266 Eigenvalues --- 0.05725 0.05753 0.09325 0.11124 0.11734 Eigenvalues --- 0.12725 0.15084 0.15889 0.15972 0.16000 Eigenvalues --- 0.16012 0.16053 0.16272 0.16791 0.18677 Eigenvalues --- 0.21876 0.22016 0.22781 0.23329 0.23795 Eigenvalues --- 0.26789 0.28622 0.31454 0.33385 0.33936 Eigenvalues --- 0.34587 0.34736 0.34979 0.35003 0.35090 Eigenvalues --- 0.35471 0.35572 0.35580 0.35585 0.35940 Eigenvalues --- 0.39190 0.42610 0.42756 0.46655 0.47031 Eigenvalues --- 0.474781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.32948718D-03 EMin= 2.96209160D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02628095 RMS(Int)= 0.00069721 Iteration 2 RMS(Cart)= 0.00091408 RMS(Int)= 0.00016835 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00016835 Iteration 1 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000228 Iteration 4 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84283 -0.00008 0.00000 0.00042 0.00042 2.84325 R2 2.63894 -0.00010 0.00000 -0.00004 -0.00004 2.63890 R3 2.64089 0.00007 0.00000 0.00038 0.00038 2.64126 R4 2.93447 -0.00061 0.00000 -0.00655 -0.00655 2.92792 R5 3.83975 -0.00203 0.00000 0.00323 0.00323 3.84298 R6 2.05059 0.00041 0.00000 0.00016 0.00016 2.05075 R7 2.88997 -0.00025 0.00000 -0.00084 -0.00084 2.88913 R8 2.05829 0.00046 0.00000 -0.00007 -0.00007 2.05823 R9 2.07004 -0.00065 0.00000 0.00164 0.00164 2.07168 R10 2.06445 -0.00002 0.00000 -0.00048 -0.00048 2.06397 R11 2.06187 -0.00000 0.00000 -0.00083 -0.00083 2.06104 R12 2.06245 -0.00022 0.00000 0.00025 0.00025 2.06270 R13 2.63062 -0.00013 0.00000 -0.00012 -0.00012 2.63050 R14 2.04987 0.00002 0.00000 0.00014 0.00014 2.05001 R15 2.62438 0.00019 0.00000 -0.00002 -0.00002 2.62436 R16 2.04760 -0.00002 0.00000 -0.00007 -0.00007 2.04753 R17 2.63255 -0.00012 0.00000 -0.00003 -0.00003 2.63252 R18 2.04737 -0.00001 0.00000 0.00001 0.00001 2.04738 R19 2.62264 0.00009 0.00000 -0.00022 -0.00022 2.62243 R20 2.04773 0.00001 0.00000 -0.00004 -0.00004 2.04769 R21 2.04568 0.00009 0.00000 -0.00033 -0.00033 2.04536 A1 2.06416 0.00014 0.00000 -0.00165 -0.00165 2.06251 A2 2.15095 -0.00021 0.00000 0.00183 0.00183 2.15279 A3 2.06767 0.00008 0.00000 -0.00022 -0.00022 2.06745 A4 2.05652 0.00010 0.00000 -0.00097 -0.00149 2.05504 A5 1.94509 -0.00336 0.00000 -0.03779 -0.03790 1.90719 A6 1.86477 0.00240 0.00000 0.04103 0.04102 1.90579 A7 1.91161 0.00219 0.00000 -0.00378 -0.00432 1.90729 A8 1.90414 -0.00162 0.00000 0.00340 0.00299 1.90713 A9 1.75653 0.00034 0.00000 0.00106 0.00151 1.75803 A10 2.04592 0.00010 0.00000 0.00390 0.00346 2.04938 A11 1.90847 -0.00182 0.00000 -0.00146 -0.00203 1.90644 A12 1.84946 0.00166 0.00000 -0.00115 -0.00153 1.84793 A13 1.88066 0.00210 0.00000 0.04012 0.04012 1.92078 A14 1.92370 -0.00218 0.00000 -0.04218 -0.04208 1.88163 A15 1.84590 0.00006 0.00000 -0.00083 -0.00034 1.84555 A16 1.90582 0.00022 0.00000 0.00037 0.00037 1.90619 A17 1.95326 0.00105 0.00000 0.00060 0.00060 1.95386 A18 1.96005 -0.00134 0.00000 -0.00237 -0.00237 1.95768 A19 1.88416 -0.00041 0.00000 0.00058 0.00058 1.88474 A20 1.87620 0.00033 0.00000 -0.00078 -0.00078 1.87543 A21 1.88128 0.00015 0.00000 0.00165 0.00165 1.88294 A22 2.11180 -0.00015 0.00000 0.00007 0.00007 2.11187 A23 2.08594 0.00011 0.00000 0.00013 0.00013 2.08607 A24 2.08545 0.00005 0.00000 -0.00020 -0.00020 2.08525 A25 2.09383 0.00011 0.00000 0.00004 0.00004 2.09388 A26 2.09029 -0.00008 0.00000 -0.00017 -0.00017 2.09011 A27 2.09902 -0.00003 0.00000 0.00011 0.00011 2.09913 A28 2.08608 0.00007 0.00000 0.00002 0.00002 2.08609 A29 2.09917 -0.00004 0.00000 0.00005 0.00005 2.09922 A30 2.09788 -0.00004 0.00000 -0.00007 -0.00007 2.09782 A31 2.10142 -0.00022 0.00000 -0.00006 -0.00006 2.10136 A32 2.09417 0.00006 0.00000 -0.00002 -0.00002 2.09414 A33 2.08758 0.00016 0.00000 0.00009 0.00009 2.08767 A34 2.10549 0.00010 0.00000 0.00013 0.00013 2.10562 A35 2.08846 -0.00013 0.00000 -0.00003 -0.00003 2.08843 A36 2.08890 0.00003 0.00000 -0.00010 -0.00010 2.08880 D1 1.81653 -0.00016 0.00000 0.01114 0.01111 1.82764 D2 -2.23543 -0.00017 0.00000 -0.03202 -0.03162 -2.26705 D3 -0.33234 -0.00005 0.00000 -0.02668 -0.02705 -0.35939 D4 -1.29397 -0.00024 0.00000 0.01246 0.01243 -1.28153 D5 0.93725 -0.00025 0.00000 -0.03070 -0.03029 0.90696 D6 2.84035 -0.00014 0.00000 -0.02535 -0.02572 2.81462 D7 -3.09748 0.00003 0.00000 0.00303 0.00303 -3.09445 D8 0.04652 -0.00002 0.00000 0.00047 0.00047 0.04699 D9 0.01452 0.00011 0.00000 0.00181 0.00181 0.01633 D10 -3.12465 0.00005 0.00000 -0.00075 -0.00075 -3.12541 D11 3.10019 0.00003 0.00000 -0.00088 -0.00089 3.09931 D12 -0.06941 0.00004 0.00000 -0.00082 -0.00082 -0.07023 D13 -0.01024 -0.00006 0.00000 0.00047 0.00047 -0.00978 D14 3.10334 -0.00005 0.00000 0.00053 0.00053 3.10388 D15 0.31416 -0.00167 0.00000 0.00000 0.00001 0.31416 D16 2.46022 -0.00029 0.00000 0.05598 0.05591 2.51613 D17 -1.84075 -0.00022 0.00000 0.05376 0.05380 -1.78695 D18 -1.93291 0.00094 0.00000 0.05860 0.05863 -1.87428 D19 0.21315 0.00233 0.00000 0.11458 0.11453 0.32769 D20 2.19537 0.00240 0.00000 0.11236 0.11242 2.30779 D21 2.44301 0.00028 0.00000 0.05753 0.05752 2.50053 D22 -1.69411 0.00167 0.00000 0.11351 0.11342 -1.58068 D23 0.28811 0.00174 0.00000 0.11129 0.11131 0.39942 D24 -3.08865 -0.00059 0.00000 0.01347 0.01353 -3.07513 D25 -1.00360 -0.00029 0.00000 0.01481 0.01487 -0.98874 D26 1.11516 -0.00030 0.00000 0.01568 0.01574 1.13090 D27 1.03429 0.00002 0.00000 -0.02084 -0.02115 1.01314 D28 3.11934 0.00032 0.00000 -0.01950 -0.01981 3.09953 D29 -1.04508 0.00031 0.00000 -0.01862 -0.01894 -1.06402 D30 -0.97203 -0.00007 0.00000 -0.02000 -0.01975 -0.99178 D31 1.11302 0.00023 0.00000 -0.01867 -0.01841 1.09461 D32 -3.05140 0.00022 0.00000 -0.01779 -0.01754 -3.06894 D33 -0.00830 -0.00009 0.00000 -0.00314 -0.00314 -0.01144 D34 -3.13964 -0.00005 0.00000 -0.00070 -0.00070 -3.14033 D35 3.13088 -0.00003 0.00000 -0.00058 -0.00058 3.13030 D36 -0.00046 -0.00000 0.00000 0.00187 0.00186 0.00141 D37 -0.00245 0.00001 0.00000 0.00216 0.00216 -0.00029 D38 -3.13303 0.00003 0.00000 0.00216 0.00216 -3.13087 D39 3.12884 -0.00002 0.00000 -0.00030 -0.00030 3.12853 D40 -0.00175 -0.00001 0.00000 -0.00030 -0.00030 -0.00204 D41 0.00668 0.00004 0.00000 0.00009 0.00009 0.00677 D42 -3.12762 0.00002 0.00000 -0.00083 -0.00083 -3.12845 D43 3.13727 0.00003 0.00000 0.00009 0.00009 3.13736 D44 0.00297 0.00000 0.00000 -0.00083 -0.00083 0.00213 D45 -0.00023 -0.00002 0.00000 -0.00142 -0.00142 -0.00164 D46 -3.11380 -0.00002 0.00000 -0.00148 -0.00149 -3.11529 D47 3.13410 0.00000 0.00000 -0.00050 -0.00050 3.13360 D48 0.02052 0.00000 0.00000 -0.00057 -0.00057 0.01996 Item Value Threshold Converged? Maximum Force 0.002763 0.000450 NO RMS Force 0.000777 0.000300 NO Maximum Displacement 0.121237 0.001800 NO RMS Displacement 0.026324 0.001200 NO Predicted change in Energy=-7.167302D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014066 0.114041 -0.050744 2 6 0 0.010722 0.172893 1.452484 3 6 0 1.351761 -0.135939 2.164412 4 6 0 2.627628 -0.062473 1.325256 5 1 0 3.478773 -0.368187 1.937628 6 1 0 2.583201 -0.721439 0.457317 7 1 0 2.827931 0.949320 0.968038 8 6 0 -0.620121 -0.988042 -0.657513 9 6 0 -0.627309 -1.130172 -2.042218 10 6 0 -0.037421 -0.160309 -2.842234 11 6 0 0.558001 0.950336 -2.248450 12 6 0 0.570642 1.086000 -0.867427 13 1 0 1.014773 1.965475 -0.419360 14 1 0 1.009692 1.717632 -2.866030 15 1 0 -0.048870 -0.260963 -3.920914 16 1 0 -1.104465 -1.992854 -2.491756 17 1 0 -1.092488 -1.745204 -0.040741 18 1 0 1.445923 0.499958 3.043647 19 1 0 1.259951 -1.159526 2.546090 20 35 0 -0.671957 1.988088 2.064539 21 1 0 -0.762741 -0.477608 1.847805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504584 0.000000 3 C 2.614362 1.549389 0.000000 4 C 2.983802 2.630548 1.528861 0.000000 5 H 4.047974 3.543376 2.151639 1.092204 0.000000 6 H 2.775238 2.899627 2.184817 1.090655 1.765831 7 H 3.132500 2.962127 2.188190 1.091536 1.760547 8 C 1.396445 2.489542 3.546499 3.916111 4.890799 9 C 2.426953 3.783914 4.754045 4.803590 5.768857 10 C 2.805036 4.307893 5.195856 4.947730 5.937501 11 C 2.420033 3.821105 4.613393 4.252118 5.271875 12 C 1.397697 2.555242 3.360852 3.218390 4.294208 13 H 2.149929 2.779437 3.347444 3.123709 4.131909 14 H 3.397855 4.694009 5.371972 4.832532 5.789830 15 H 3.888451 5.391214 6.245685 5.892821 6.839465 16 H 3.403898 4.635853 5.582211 5.676660 6.577618 17 H 2.149393 2.669436 3.664258 4.305438 5.167838 18 H 3.443219 2.167619 1.089168 2.160005 2.471726 19 H 3.160481 2.128824 1.096284 2.136470 2.433026 20 Br 2.901602 2.033616 2.935456 3.954567 4.774589 21 H 2.124866 1.085208 2.165201 3.455430 4.243876 6 7 8 9 10 6 H 0.000000 7 H 1.764133 0.000000 8 C 3.402234 4.276080 0.000000 9 C 4.089267 5.032357 1.391999 0.000000 10 C 4.250831 4.894864 2.407839 1.388750 0.000000 11 C 3.770602 3.936798 2.770625 2.403332 1.393068 12 C 3.012005 2.912554 2.400756 2.779683 2.413066 13 H 3.232342 2.498998 3.384207 3.861752 3.390633 14 H 4.412440 4.312352 3.854155 3.386506 2.150273 15 H 5.129205 5.800226 3.391867 2.149329 1.083427 16 H 4.890031 6.007521 2.146785 1.083505 2.149335 17 H 3.847966 4.862899 1.084819 2.144893 3.387244 18 H 3.078037 2.533777 4.492356 5.729017 6.105723 19 H 2.511151 3.065297 3.718487 4.961369 5.631664 20 Br 4.529984 3.811899 4.033560 5.156645 5.393947 21 H 3.631562 3.962707 2.560762 3.946703 4.756389 11 12 13 14 15 11 C 0.000000 12 C 1.387728 0.000000 13 H 2.141196 1.082355 0.000000 14 H 1.083592 2.141527 2.459196 0.000000 15 H 2.152364 3.394390 4.283602 2.479550 0.000000 16 H 3.389006 3.863130 4.945136 4.286892 2.481173 17 H 3.855390 3.386019 4.284045 4.938892 4.283440 18 H 5.384936 4.050440 3.784977 6.049571 7.163694 19 H 5.285061 4.143625 4.315048 6.134469 6.659021 20 Br 4.603434 3.309719 3.002553 5.216474 6.424338 21 H 4.534611 3.405182 3.777334 5.493709 5.816758 16 17 18 19 20 16 H 0.000000 17 H 2.463524 0.000000 18 H 6.584776 4.582328 0.000000 19 H 5.627147 3.545234 1.742423 0.000000 20 Br 6.065871 4.306567 2.767418 3.724465 0.000000 21 H 4.609180 2.298291 2.695157 2.245863 2.476867 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4748178 0.5834248 0.5091612 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.2951582740 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.10D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.012935 0.010575 -0.026869 Rot= 0.999973 0.004980 0.000267 0.005461 Ang= 0.85 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82806386 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000689644 -0.002763473 0.000090803 2 6 0.001066586 0.005552607 0.000245466 3 6 -0.000326274 -0.005684542 -0.001193943 4 6 0.000174771 0.003092218 0.000829598 5 1 0.000109119 -0.000003400 0.000028364 6 1 -0.000057245 0.000005755 0.000096818 7 1 0.000075009 -0.000038349 -0.000051118 8 6 0.000214072 -0.000209360 0.000002799 9 6 -0.000229702 0.000119453 -0.000055195 10 6 0.000036067 -0.000022810 -0.000034183 11 6 0.000002591 -0.000152234 -0.000059418 12 6 -0.000100499 0.000009917 0.000244454 13 1 -0.000022050 -0.000013347 -0.000023474 14 1 -0.000016959 0.000017572 0.000018587 15 1 0.000017785 -0.000025407 0.000004699 16 1 0.000018411 -0.000021313 -0.000023685 17 1 -0.000009853 0.000053232 -0.000021193 18 1 -0.000323323 0.000043841 0.000154914 19 1 -0.000077459 0.000033385 -0.000286701 20 35 0.000218974 -0.000172658 -0.000101462 21 1 -0.000080377 0.000178913 0.000133871 ------------------------------------------------------------------- Cartesian Forces: Max 0.005684542 RMS 0.001161165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002746471 RMS 0.000463033 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 4 out of 61 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= -7.17D-04 DEPred=-7.17D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 1.4733D+00 8.3205D-01 Trust test= 1.00D+00 RLast= 2.77D-01 DXMaxT set to 8.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.00456 0.01146 0.01867 0.02153 Eigenvalues --- 0.02178 0.02200 0.02214 0.02226 0.02235 Eigenvalues --- 0.02243 0.02335 0.03797 0.04830 0.05314 Eigenvalues --- 0.05736 0.05788 0.09363 0.11120 0.11732 Eigenvalues --- 0.12747 0.15095 0.15892 0.15972 0.15999 Eigenvalues --- 0.16012 0.16053 0.16277 0.16790 0.18694 Eigenvalues --- 0.21860 0.22016 0.22769 0.23332 0.23800 Eigenvalues --- 0.26701 0.28599 0.31443 0.33384 0.33932 Eigenvalues --- 0.34587 0.34721 0.34968 0.35002 0.35096 Eigenvalues --- 0.35471 0.35572 0.35580 0.35585 0.35939 Eigenvalues --- 0.39186 0.42610 0.42755 0.46655 0.47039 Eigenvalues --- 0.474781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.22852554D-06 EMin= 2.96301525D-03 Quartic linear search produced a step of 0.07219. Iteration 1 RMS(Cart)= 0.00350807 RMS(Int)= 0.00001625 Iteration 2 RMS(Cart)= 0.00001233 RMS(Int)= 0.00001368 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001368 Iteration 1 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84325 -0.00002 0.00003 -0.00018 -0.00015 2.84310 R2 2.63890 0.00012 -0.00000 0.00063 0.00063 2.63953 R3 2.64126 -0.00020 0.00003 -0.00082 -0.00079 2.64048 R4 2.92792 -0.00005 -0.00047 0.00015 -0.00032 2.92760 R5 3.84298 -0.00026 0.00023 -0.00045 -0.00021 3.84277 R6 2.05075 -0.00000 0.00001 -0.00012 -0.00010 2.05064 R7 2.88913 -0.00009 -0.00006 -0.00060 -0.00066 2.88847 R8 2.05823 0.00012 -0.00000 0.00015 0.00015 2.05838 R9 2.07168 -0.00012 0.00012 -0.00018 -0.00006 2.07161 R10 2.06397 0.00010 -0.00003 0.00031 0.00028 2.06424 R11 2.06104 -0.00008 -0.00006 -0.00015 -0.00021 2.06083 R12 2.06270 -0.00001 0.00002 0.00006 0.00008 2.06278 R13 2.63050 0.00004 -0.00001 -0.00015 -0.00016 2.63033 R14 2.05001 -0.00004 0.00001 -0.00014 -0.00013 2.04988 R15 2.62436 -0.00006 -0.00000 0.00010 0.00010 2.62445 R16 2.04753 0.00002 -0.00001 0.00006 0.00005 2.04758 R17 2.63252 0.00000 -0.00000 -0.00025 -0.00026 2.63226 R18 2.04738 -0.00000 0.00000 -0.00001 -0.00001 2.04737 R19 2.62243 0.00011 -0.00002 0.00052 0.00051 2.62293 R20 2.04769 -0.00001 -0.00000 -0.00002 -0.00002 2.04767 R21 2.04536 -0.00003 -0.00002 -0.00011 -0.00013 2.04523 A1 2.06251 -0.00006 -0.00012 -0.00082 -0.00094 2.06157 A2 2.15279 0.00007 0.00013 0.00087 0.00100 2.15379 A3 2.06745 -0.00001 -0.00002 -0.00007 -0.00008 2.06737 A4 2.05504 0.00019 -0.00011 0.00040 0.00025 2.05529 A5 1.90719 0.00100 -0.00274 0.00088 -0.00187 1.90532 A6 1.90579 -0.00103 0.00296 0.00004 0.00300 1.90879 A7 1.90729 -0.00013 -0.00031 -0.00244 -0.00279 1.90450 A8 1.90713 -0.00010 0.00022 0.00168 0.00186 1.90899 A9 1.75803 0.00004 0.00011 -0.00074 -0.00060 1.75744 A10 2.04938 0.00038 0.00025 0.00122 0.00144 2.05081 A11 1.90644 -0.00028 -0.00015 -0.00102 -0.00121 1.90523 A12 1.84793 -0.00021 -0.00011 -0.00298 -0.00312 1.84480 A13 1.92078 -0.00092 0.00290 0.00160 0.00450 1.92527 A14 1.88163 0.00098 -0.00304 0.00034 -0.00269 1.87894 A15 1.84555 0.00009 -0.00002 0.00065 0.00066 1.84621 A16 1.90619 0.00006 0.00003 0.00036 0.00039 1.90658 A17 1.95386 -0.00015 0.00004 -0.00171 -0.00167 1.95220 A18 1.95768 0.00016 -0.00017 0.00186 0.00169 1.95938 A19 1.88474 0.00002 0.00004 -0.00014 -0.00010 1.88464 A20 1.87543 -0.00008 -0.00006 -0.00015 -0.00021 1.87521 A21 1.88294 -0.00001 0.00012 -0.00023 -0.00011 1.88283 A22 2.11187 0.00006 0.00001 0.00033 0.00033 2.11220 A23 2.08607 -0.00004 0.00001 -0.00031 -0.00030 2.08577 A24 2.08525 -0.00002 -0.00001 -0.00003 -0.00004 2.08520 A25 2.09388 -0.00004 0.00000 -0.00020 -0.00020 2.09367 A26 2.09011 0.00004 -0.00001 0.00030 0.00029 2.09040 A27 2.09913 0.00000 0.00001 -0.00006 -0.00006 2.09907 A28 2.08609 -0.00004 0.00000 -0.00024 -0.00024 2.08585 A29 2.09922 0.00001 0.00000 -0.00003 -0.00003 2.09920 A30 2.09782 0.00003 -0.00000 0.00027 0.00027 2.09808 A31 2.10136 0.00009 -0.00000 0.00053 0.00053 2.10188 A32 2.09414 -0.00002 -0.00000 0.00005 0.00005 2.09419 A33 2.08767 -0.00007 0.00001 -0.00059 -0.00058 2.08708 A34 2.10562 -0.00005 0.00001 -0.00032 -0.00031 2.10532 A35 2.08843 0.00004 -0.00000 0.00039 0.00039 2.08882 A36 2.08880 0.00001 -0.00001 -0.00007 -0.00007 2.08873 D1 1.82764 -0.00062 0.00080 -0.00293 -0.00213 1.82550 D2 -2.26705 0.00026 -0.00228 -0.00520 -0.00745 -2.27451 D3 -0.35939 0.00029 -0.00195 -0.00561 -0.00759 -0.36698 D4 -1.28153 -0.00062 0.00090 -0.00232 -0.00142 -1.28296 D5 0.90696 0.00025 -0.00219 -0.00458 -0.00674 0.90022 D6 2.81462 0.00028 -0.00186 -0.00500 -0.00688 2.80774 D7 -3.09445 -0.00006 0.00022 -0.00239 -0.00217 -3.09662 D8 0.04699 0.00001 0.00003 0.00135 0.00138 0.04837 D9 0.01633 -0.00005 0.00013 -0.00295 -0.00282 0.01352 D10 -3.12541 0.00002 -0.00005 0.00079 0.00073 -3.12468 D11 3.09931 -0.00000 -0.00006 -0.00079 -0.00086 3.09845 D12 -0.07023 0.00001 -0.00006 -0.00034 -0.00040 -0.07062 D13 -0.00978 -0.00001 0.00003 -0.00017 -0.00013 -0.00991 D14 3.10388 -0.00000 0.00004 0.00029 0.00033 3.10421 D15 0.31416 0.00275 0.00000 0.00000 -0.00000 0.31416 D16 2.51613 0.00153 0.00404 0.00230 0.00633 2.52246 D17 -1.78695 0.00140 0.00388 0.00108 0.00496 -1.78199 D18 -1.87428 0.00132 0.00423 0.00063 0.00486 -1.86942 D19 0.32769 0.00011 0.00827 0.00293 0.01119 0.33888 D20 2.30779 -0.00002 0.00812 0.00171 0.00983 2.31762 D21 2.50053 0.00138 0.00415 0.00187 0.00602 2.50655 D22 -1.58068 0.00017 0.00819 0.00417 0.01235 -1.56834 D23 0.39942 0.00004 0.00803 0.00295 0.01099 0.41040 D24 -3.07513 -0.00053 0.00098 -0.00333 -0.00235 -3.07747 D25 -0.98874 -0.00057 0.00107 -0.00435 -0.00326 -0.99200 D26 1.13090 -0.00057 0.00114 -0.00454 -0.00340 1.12750 D27 1.01314 0.00037 -0.00153 -0.00436 -0.00592 1.00723 D28 3.09953 0.00033 -0.00143 -0.00538 -0.00683 3.09270 D29 -1.06402 0.00033 -0.00137 -0.00557 -0.00696 -1.07099 D30 -0.99178 0.00021 -0.00143 -0.00616 -0.00756 -0.99934 D31 1.09461 0.00017 -0.00133 -0.00717 -0.00848 1.08613 D32 -3.06894 0.00017 -0.00127 -0.00736 -0.00861 -3.07755 D33 -0.01144 0.00008 -0.00023 0.00443 0.00420 -0.00724 D34 -3.14033 0.00002 -0.00005 0.00137 0.00132 -3.13902 D35 3.13030 0.00001 -0.00004 0.00070 0.00066 3.13096 D36 0.00141 -0.00005 0.00013 -0.00237 -0.00223 -0.00082 D37 -0.00029 -0.00006 0.00016 -0.00273 -0.00257 -0.00287 D38 -3.13087 -0.00005 0.00016 -0.00250 -0.00234 -3.13321 D39 3.12853 0.00001 -0.00002 0.00035 0.00033 3.12886 D40 -0.00204 0.00001 -0.00002 0.00058 0.00056 -0.00148 D41 0.00677 -0.00000 0.00001 -0.00035 -0.00035 0.00642 D42 -3.12845 0.00003 -0.00006 0.00124 0.00118 -3.12727 D43 3.13736 -0.00001 0.00001 -0.00059 -0.00058 3.13678 D44 0.00213 0.00002 -0.00006 0.00100 0.00094 0.00308 D45 -0.00164 0.00004 -0.00010 0.00181 0.00171 0.00007 D46 -3.11529 0.00003 -0.00011 0.00135 0.00124 -3.11405 D47 3.13360 0.00001 -0.00004 0.00023 0.00019 3.13379 D48 0.01996 -0.00000 -0.00004 -0.00024 -0.00028 0.01968 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.016146 0.001800 NO RMS Displacement 0.003505 0.001200 NO Predicted change in Energy=-8.098729D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013798 0.114742 -0.051097 2 6 0 0.010874 0.172478 1.452095 3 6 0 1.351660 -0.136327 2.164143 4 6 0 2.628653 -0.062394 1.327379 5 1 0 3.479463 -0.366105 1.941474 6 1 0 2.585367 -0.723800 0.461382 7 1 0 2.829252 0.948390 0.967358 8 6 0 -0.617557 -0.989125 -0.657682 9 6 0 -0.627518 -1.130430 -2.042368 10 6 0 -0.038318 -0.160381 -2.842753 11 6 0 0.556193 0.950658 -2.249110 12 6 0 0.568608 1.087365 -0.867919 13 1 0 1.011163 1.967926 -0.420590 14 1 0 1.006429 1.718759 -2.866733 15 1 0 -0.049927 -0.261321 -3.921400 16 1 0 -1.103804 -1.993755 -2.491663 17 1 0 -1.088778 -1.746565 -0.040492 18 1 0 1.441206 0.495035 3.047219 19 1 0 1.258906 -1.162208 2.539286 20 35 0 -0.663413 1.991567 2.061515 21 1 0 -0.765101 -0.473480 1.849785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504503 0.000000 3 C 2.614346 1.549220 0.000000 4 C 2.985653 2.631253 1.528513 0.000000 5 H 4.050238 3.544104 2.151726 1.092350 0.000000 6 H 2.778750 2.900491 2.183244 1.090543 1.765793 7 H 3.132915 2.963152 2.189106 1.091577 1.760560 8 C 1.396779 2.489057 3.545106 3.916271 4.891762 9 C 2.427399 3.783700 4.753959 4.806095 5.772562 10 C 2.805287 4.308008 5.196309 4.950994 5.941879 11 C 2.419692 3.821238 4.614229 4.255895 5.276397 12 C 1.397279 2.555494 3.362141 3.222587 4.298643 13 H 2.149735 2.780497 3.350323 3.129516 4.137577 14 H 3.397284 4.694081 5.373104 4.836806 5.794946 15 H 3.888698 5.391320 6.246111 5.896105 6.844038 16 H 3.404444 4.635548 5.581745 5.678599 6.580903 17 H 2.149455 2.668291 3.661833 4.304277 5.167463 18 H 3.444012 2.166636 1.089247 2.163008 2.473605 19 H 3.156020 2.126253 1.096251 2.134131 2.433522 20 Br 2.899586 2.033504 2.932403 3.949103 4.768275 21 H 2.126926 1.085153 2.166373 3.458247 4.246912 6 7 8 9 10 6 H 0.000000 7 H 1.764005 0.000000 8 C 3.403149 4.274952 0.000000 9 C 4.093500 5.032813 1.391913 0.000000 10 C 4.256580 4.895843 2.407669 1.388801 0.000000 11 C 3.777318 3.938588 2.770035 2.403091 1.392933 12 C 3.019052 2.915144 2.400624 2.780048 2.413545 13 H 3.240584 2.504257 3.384242 3.862027 3.390866 14 H 4.419897 4.314673 3.853553 3.386331 2.150171 15 H 5.134924 5.801123 3.391719 2.149355 1.083422 16 H 4.893184 6.007494 2.146907 1.083534 2.149369 17 H 3.846722 4.861019 1.084752 2.144735 3.387050 18 H 3.079158 2.541264 4.490826 5.729367 6.108218 19 H 2.503874 3.064567 3.711020 4.954912 5.626081 20 Br 4.526391 3.805800 4.034929 5.156550 5.391981 21 H 3.635377 3.964817 2.564185 3.949603 4.758797 11 12 13 14 15 11 C 0.000000 12 C 1.387996 0.000000 13 H 2.141336 1.082287 0.000000 14 H 1.083582 2.141403 2.458805 0.000000 15 H 2.152401 3.394892 4.283821 2.479703 0.000000 16 H 3.388804 3.863524 4.945438 4.286785 2.481156 17 H 3.854729 3.385664 4.283885 4.938218 4.283294 18 H 5.389057 4.054699 3.792103 6.054862 7.166394 19 H 5.280790 4.140788 4.315087 6.130967 6.653202 20 Br 4.599176 3.304094 2.994263 5.210607 6.422394 21 H 4.535959 3.406014 3.777589 5.494522 5.819197 16 17 18 19 20 16 H 0.000000 17 H 2.463650 0.000000 18 H 6.584100 4.578160 0.000000 19 H 5.619993 3.536714 1.742895 0.000000 20 Br 6.066974 4.309640 2.764171 3.724227 0.000000 21 H 4.612388 2.301881 2.690662 2.246411 2.476212 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4759133 0.5837459 0.5095426 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.4911780692 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.10D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.002915 0.001881 -0.001034 Rot= 1.000000 0.000349 -0.000278 0.000767 Ang= 0.10 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82807153 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000882655 -0.003538102 0.000101960 2 6 0.001407789 0.006520340 0.000187796 3 6 -0.000794749 -0.006431113 -0.001137708 4 6 0.000280932 0.003367368 0.000826471 5 1 0.000001620 0.000003076 -0.000000315 6 1 -0.000019477 -0.000006539 -0.000005683 7 1 0.000017676 -0.000018588 -0.000000387 8 6 -0.000051561 0.000071366 0.000032131 9 6 0.000070148 -0.000032723 -0.000037907 10 6 -0.000031459 -0.000014845 0.000002591 11 6 -0.000014301 0.000023393 0.000034214 12 6 0.000044714 0.000015786 -0.000032497 13 1 -0.000005689 0.000005637 -0.000008680 14 1 0.000014173 -0.000002141 -0.000007468 15 1 0.000002253 0.000009617 0.000002603 16 1 -0.000003603 0.000001051 0.000005470 17 1 0.000007649 -0.000006356 0.000001162 18 1 -0.000050237 0.000007299 0.000008808 19 1 0.000012519 -0.000016062 0.000001176 20 35 -0.000025174 0.000049172 0.000031944 21 1 0.000019431 -0.000007636 -0.000005683 ------------------------------------------------------------------- Cartesian Forces: Max 0.006520340 RMS 0.001340801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003095261 RMS 0.000511558 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 4 out of 61 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= -7.68D-06 DEPred=-8.10D-06 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 3.65D-02 DXNew= 1.4733D+00 1.0943D-01 Trust test= 9.48D-01 RLast= 3.65D-02 DXMaxT set to 8.76D-01 ITU= 1 1 0 Eigenvalues --- 0.00300 0.00456 0.01135 0.01868 0.02153 Eigenvalues --- 0.02179 0.02200 0.02214 0.02228 0.02235 Eigenvalues --- 0.02325 0.02349 0.03786 0.04820 0.05323 Eigenvalues --- 0.05725 0.05821 0.09252 0.11075 0.11664 Eigenvalues --- 0.12888 0.15094 0.15887 0.15971 0.16000 Eigenvalues --- 0.16012 0.16060 0.16275 0.16758 0.18585 Eigenvalues --- 0.21879 0.22016 0.22669 0.23324 0.23801 Eigenvalues --- 0.26945 0.28579 0.31734 0.33340 0.33951 Eigenvalues --- 0.34586 0.34767 0.34987 0.35004 0.35089 Eigenvalues --- 0.35471 0.35571 0.35582 0.35585 0.35934 Eigenvalues --- 0.39319 0.42615 0.42753 0.46655 0.47087 Eigenvalues --- 0.474731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.97171448D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97054 0.02946 Iteration 1 RMS(Cart)= 0.00050646 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84310 0.00005 0.00000 0.00013 0.00014 2.84324 R2 2.63953 -0.00003 -0.00002 -0.00007 -0.00009 2.63944 R3 2.64048 0.00004 0.00002 0.00008 0.00010 2.64058 R4 2.92760 0.00000 0.00001 -0.00003 -0.00002 2.92758 R5 3.84277 0.00006 0.00001 0.00036 0.00037 3.84314 R6 2.05064 -0.00001 0.00000 -0.00004 -0.00003 2.05061 R7 2.88847 -0.00005 0.00002 -0.00015 -0.00013 2.88834 R8 2.05838 0.00001 -0.00000 0.00003 0.00003 2.05841 R9 2.07161 0.00001 0.00000 0.00003 0.00003 2.07164 R10 2.06424 0.00000 -0.00001 0.00001 0.00001 2.06425 R11 2.06083 0.00001 0.00001 0.00001 0.00001 2.06084 R12 2.06278 -0.00001 -0.00000 -0.00003 -0.00004 2.06275 R13 2.63033 0.00003 0.00000 0.00008 0.00008 2.63042 R14 2.04988 0.00000 0.00000 -0.00000 0.00000 2.04989 R15 2.62445 -0.00001 -0.00000 -0.00004 -0.00004 2.62441 R16 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R17 2.63226 0.00001 0.00001 0.00004 0.00005 2.63231 R18 2.04737 -0.00000 0.00000 -0.00001 -0.00001 2.04736 R19 2.62293 -0.00003 -0.00001 -0.00006 -0.00008 2.62285 R20 2.04767 0.00001 0.00000 0.00002 0.00002 2.04769 R21 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 A1 2.06157 0.00002 0.00003 0.00008 0.00010 2.06168 A2 2.15379 -0.00003 -0.00003 -0.00010 -0.00013 2.15366 A3 2.06737 0.00000 0.00000 0.00002 0.00002 2.06739 A4 2.05529 -0.00005 -0.00001 -0.00015 -0.00016 2.05513 A5 1.90532 0.00117 0.00005 0.00014 0.00019 1.90551 A6 1.90879 -0.00111 -0.00009 0.00010 0.00001 1.90880 A7 1.90450 0.00011 0.00008 -0.00002 0.00007 1.90457 A8 1.90899 -0.00010 -0.00005 -0.00005 -0.00010 1.90889 A9 1.75744 -0.00001 0.00002 0.00001 0.00002 1.75746 A10 2.05081 -0.00006 -0.00004 -0.00010 -0.00014 2.05067 A11 1.90523 0.00004 0.00004 -0.00026 -0.00023 1.90500 A12 1.84480 0.00001 0.00009 -0.00007 0.00002 1.84483 A13 1.92527 -0.00107 -0.00013 0.00061 0.00048 1.92576 A14 1.87894 0.00118 0.00008 -0.00026 -0.00019 1.87875 A15 1.84621 -0.00003 -0.00002 0.00006 0.00004 1.84626 A16 1.90658 0.00000 -0.00001 0.00004 0.00003 1.90661 A17 1.95220 -0.00003 0.00005 -0.00025 -0.00020 1.95199 A18 1.95938 0.00004 -0.00005 0.00027 0.00022 1.95960 A19 1.88464 0.00001 0.00000 0.00002 0.00002 1.88466 A20 1.87521 -0.00002 0.00001 -0.00006 -0.00005 1.87516 A21 1.88283 -0.00000 0.00000 -0.00002 -0.00002 1.88281 A22 2.11220 -0.00000 -0.00001 -0.00000 -0.00001 2.11219 A23 2.08577 0.00000 0.00001 0.00001 0.00002 2.08580 A24 2.08520 0.00000 0.00000 -0.00001 -0.00001 2.08519 A25 2.09367 -0.00000 0.00001 -0.00002 -0.00002 2.09366 A26 2.09040 -0.00000 -0.00001 -0.00002 -0.00003 2.09037 A27 2.09907 0.00001 0.00000 0.00004 0.00004 2.09911 A28 2.08585 0.00000 0.00001 0.00001 0.00002 2.08587 A29 2.09920 0.00001 0.00000 0.00005 0.00005 2.09925 A30 2.09808 -0.00001 -0.00001 -0.00006 -0.00007 2.09801 A31 2.10188 -0.00000 -0.00002 0.00002 0.00000 2.10188 A32 2.09419 -0.00000 -0.00000 -0.00003 -0.00003 2.09416 A33 2.08708 0.00000 0.00002 0.00002 0.00003 2.08712 A34 2.10532 -0.00000 0.00001 -0.00003 -0.00002 2.10529 A35 2.08882 0.00001 -0.00001 0.00004 0.00003 2.08885 A36 2.08873 -0.00001 0.00000 -0.00002 -0.00002 2.08871 D1 1.82550 -0.00077 0.00006 -0.00022 -0.00016 1.82534 D2 -2.27451 0.00038 0.00022 -0.00025 -0.00003 -2.27453 D3 -0.36698 0.00040 0.00022 -0.00012 0.00010 -0.36688 D4 -1.28296 -0.00077 0.00004 -0.00012 -0.00008 -1.28303 D5 0.90022 0.00038 0.00020 -0.00014 0.00005 0.90027 D6 2.80774 0.00040 0.00020 -0.00002 0.00018 2.80792 D7 -3.09662 0.00002 0.00006 0.00068 0.00074 -3.09588 D8 0.04837 -0.00000 -0.00004 -0.00009 -0.00013 0.04824 D9 0.01352 0.00001 0.00008 0.00058 0.00066 0.01418 D10 -3.12468 -0.00001 -0.00002 -0.00019 -0.00021 -3.12489 D11 3.09845 0.00000 0.00003 -0.00003 -0.00001 3.09845 D12 -0.07062 -0.00001 0.00001 -0.00032 -0.00031 -0.07093 D13 -0.00991 0.00000 0.00000 0.00007 0.00008 -0.00983 D14 3.10421 -0.00000 -0.00001 -0.00021 -0.00022 3.10398 D15 0.31416 0.00310 0.00000 0.00000 -0.00000 0.31416 D16 2.52246 0.00160 -0.00019 0.00054 0.00035 2.52281 D17 -1.78199 0.00160 -0.00015 0.00046 0.00031 -1.78168 D18 -1.86942 0.00142 -0.00014 -0.00005 -0.00019 -1.86961 D19 0.33888 -0.00007 -0.00033 0.00049 0.00016 0.33904 D20 2.31762 -0.00007 -0.00029 0.00041 0.00012 2.31774 D21 2.50655 0.00142 -0.00018 -0.00003 -0.00020 2.50635 D22 -1.56834 -0.00007 -0.00036 0.00051 0.00015 -1.56819 D23 0.41040 -0.00007 -0.00032 0.00043 0.00010 0.41051 D24 -3.07747 -0.00061 0.00007 0.00069 0.00076 -3.07671 D25 -0.99200 -0.00062 0.00010 0.00059 0.00068 -0.99132 D26 1.12750 -0.00062 0.00010 0.00057 0.00067 1.12817 D27 1.00723 0.00035 0.00017 0.00059 0.00076 1.00799 D28 3.09270 0.00034 0.00020 0.00048 0.00068 3.09338 D29 -1.07099 0.00034 0.00021 0.00046 0.00067 -1.07032 D30 -0.99934 0.00028 0.00022 0.00034 0.00056 -0.99878 D31 1.08613 0.00027 0.00025 0.00023 0.00048 1.08661 D32 -3.07755 0.00027 0.00025 0.00021 0.00047 -3.07708 D33 -0.00724 -0.00002 -0.00012 -0.00093 -0.00105 -0.00829 D34 -3.13902 -0.00001 -0.00004 -0.00033 -0.00037 -3.13939 D35 3.13096 -0.00000 -0.00002 -0.00016 -0.00018 3.13078 D36 -0.00082 0.00001 0.00007 0.00044 0.00050 -0.00032 D37 -0.00287 0.00002 0.00008 0.00061 0.00069 -0.00218 D38 -3.13321 0.00001 0.00007 0.00044 0.00051 -3.13270 D39 3.12886 0.00000 -0.00001 0.00001 0.00001 3.12887 D40 -0.00148 -0.00000 -0.00002 -0.00016 -0.00018 -0.00166 D41 0.00642 0.00000 0.00001 0.00003 0.00004 0.00646 D42 -3.12727 -0.00001 -0.00003 -0.00036 -0.00039 -3.12766 D43 3.13678 0.00000 0.00002 0.00020 0.00022 3.13700 D44 0.00308 -0.00000 -0.00003 -0.00018 -0.00021 0.00287 D45 0.00007 -0.00001 -0.00005 -0.00037 -0.00042 -0.00036 D46 -3.11405 -0.00000 -0.00004 -0.00009 -0.00012 -3.11417 D47 3.13379 -0.00000 -0.00001 0.00001 0.00000 3.13380 D48 0.01968 0.00001 0.00001 0.00030 0.00030 0.01998 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002241 0.001800 NO RMS Displacement 0.000507 0.001200 YES Predicted change in Energy=-1.345194D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013967 0.114856 -0.050970 2 6 0 0.010782 0.172736 1.452288 3 6 0 1.351655 -0.136234 2.164080 4 6 0 2.628320 -0.062495 1.326920 5 1 0 3.479215 -0.367025 1.940493 6 1 0 2.584182 -0.723494 0.460644 7 1 0 2.829479 0.948280 0.967242 8 6 0 -0.617691 -0.988983 -0.657531 9 6 0 -0.626877 -1.130723 -2.042223 10 6 0 -0.038006 -0.160488 -2.842585 11 6 0 0.556138 0.950782 -2.248948 12 6 0 0.568545 1.087490 -0.867798 13 1 0 1.010908 1.968159 -0.420494 14 1 0 1.006434 1.718838 -2.866603 15 1 0 -0.049395 -0.261466 -3.921226 16 1 0 -1.102870 -1.994226 -2.491484 17 1 0 -1.088800 -1.746503 -0.040354 18 1 0 1.441092 0.495022 3.047261 19 1 0 1.258962 -1.162205 2.539035 20 35 0 -0.663460 1.991964 2.061996 21 1 0 -0.765084 -0.473258 1.850085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504576 0.000000 3 C 2.614272 1.549210 0.000000 4 C 2.985249 2.631075 1.528446 0.000000 5 H 4.049748 3.543969 2.151690 1.092353 0.000000 6 H 2.777581 2.899823 2.183046 1.090550 1.765817 7 H 3.133135 2.963409 2.189190 1.091558 1.760512 8 C 1.396731 2.489157 3.544995 3.915739 4.890931 9 C 2.427388 3.783811 4.753586 4.805053 5.771071 10 C 2.805264 4.308057 5.196002 4.950118 5.940652 11 C 2.419690 3.821245 4.614029 4.255290 5.275643 12 C 1.397335 2.555518 3.362000 3.222099 4.298152 13 H 2.149802 2.780487 3.350313 3.129382 4.137618 14 H 3.397318 4.694100 5.372917 4.836248 5.794278 15 H 3.888669 5.391364 6.245764 5.895148 6.842659 16 H 3.404415 4.635653 5.581318 5.677462 6.579188 17 H 2.149426 2.668433 3.661736 4.303754 5.166573 18 H 3.443946 2.166471 1.089262 2.163310 2.474269 19 H 3.155845 2.126274 1.096266 2.133946 2.433123 20 Br 2.900000 2.033700 2.932633 3.949298 4.768789 21 H 2.126985 1.085135 2.166279 3.457979 4.246591 6 7 8 9 10 6 H 0.000000 7 H 1.763983 0.000000 8 C 3.401880 4.275026 0.000000 9 C 4.091586 5.032447 1.391958 0.000000 10 C 4.254899 4.895571 2.407675 1.388778 0.000000 11 C 3.775983 3.938522 2.770049 2.403107 1.392959 12 C 3.017815 2.915231 2.400647 2.780068 2.413532 13 H 3.239844 2.504628 3.384259 3.862048 3.390853 14 H 4.418693 4.314582 3.853580 3.386341 2.150185 15 H 5.133223 5.800734 3.391746 2.149359 1.083417 16 H 4.891235 6.007037 2.146927 1.083532 2.149372 17 H 3.845561 4.861070 1.084753 2.144770 3.387051 18 H 3.079289 2.541563 4.490695 5.729083 6.108004 19 H 2.503673 3.064507 3.710777 4.954322 5.625602 20 Br 4.526059 3.806361 4.035339 5.157241 5.392509 21 H 3.634659 3.964980 2.564339 3.949864 4.758951 11 12 13 14 15 11 C 0.000000 12 C 1.387955 0.000000 13 H 2.141288 1.082287 0.000000 14 H 1.083593 2.141395 2.458787 0.000000 15 H 2.152378 3.394842 4.283759 2.479638 0.000000 16 H 3.388836 3.863542 4.945458 4.286808 2.481215 17 H 3.854745 3.385701 4.283923 4.938247 4.283324 18 H 5.388941 4.054632 3.792165 6.054787 7.166145 19 H 5.280478 4.140569 4.315034 6.130669 6.652676 20 Br 4.599534 3.304482 2.994466 5.210972 6.422925 21 H 4.536032 3.406081 3.777591 5.494607 5.819372 16 17 18 19 20 16 H 0.000000 17 H 2.463657 0.000000 18 H 6.583753 4.578007 0.000000 19 H 5.619309 3.536472 1.742948 0.000000 20 Br 6.067699 4.310095 2.764186 3.724521 0.000000 21 H 4.612663 2.302108 2.690356 2.246345 2.476399 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4761152 0.5836485 0.5094862 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.4687086042 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.10D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.000042 0.000282 0.000374 Rot= 1.000000 0.000005 -0.000004 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82807167 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000881949 -0.003449041 0.000140682 2 6 0.001392204 0.006505330 0.000147742 3 6 -0.000840145 -0.006419682 -0.001127822 4 6 0.000321539 0.003359621 0.000833247 5 1 0.000002162 0.000001828 -0.000001218 6 1 -0.000004966 -0.000004447 0.000000719 7 1 0.000006199 -0.000003754 -0.000001969 8 6 0.000015720 0.000008975 0.000013875 9 6 -0.000005844 0.000008965 -0.000012658 10 6 -0.000000045 -0.000013408 0.000001448 11 6 0.000006729 0.000003761 0.000007937 12 6 0.000001881 0.000011367 -0.000006249 13 1 0.000001392 -0.000000895 -0.000001996 14 1 0.000000192 -0.000000441 -0.000002325 15 1 0.000002962 0.000001707 -0.000000697 16 1 0.000000848 -0.000000538 0.000003046 17 1 -0.000001487 -0.000001216 0.000001044 18 1 -0.000009507 -0.000001792 -0.000002006 19 1 -0.000002091 -0.000004240 0.000006062 20 35 -0.000002851 -0.000001264 0.000004392 21 1 -0.000002944 -0.000000838 -0.000003255 ------------------------------------------------------------------- Cartesian Forces: Max 0.006505330 RMS 0.001334817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003098218 RMS 0.000511754 Search for a local minimum. Step number 4 out of a maximum of 115 on scan point 4 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.37D-07 DEPred=-1.35D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.00D-03 DXMaxT set to 8.76D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00299 0.00464 0.01168 0.01868 0.02153 Eigenvalues --- 0.02177 0.02200 0.02214 0.02228 0.02235 Eigenvalues --- 0.02332 0.02605 0.03773 0.04824 0.05306 Eigenvalues --- 0.05685 0.05771 0.08979 0.10906 0.11426 Eigenvalues --- 0.12916 0.15089 0.15747 0.15966 0.15987 Eigenvalues --- 0.16007 0.16024 0.16277 0.16542 0.18274 Eigenvalues --- 0.21801 0.22020 0.22470 0.23311 0.23768 Eigenvalues --- 0.26417 0.28536 0.32177 0.33537 0.33916 Eigenvalues --- 0.34579 0.34683 0.34970 0.35058 0.35082 Eigenvalues --- 0.35471 0.35572 0.35578 0.35586 0.35909 Eigenvalues --- 0.38410 0.42653 0.42764 0.46665 0.46988 Eigenvalues --- 0.474701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.81704259D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90962 0.07998 0.01041 Iteration 1 RMS(Cart)= 0.00014138 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84324 -0.00000 -0.00001 0.00001 0.00000 2.84324 R2 2.63944 -0.00002 0.00000 -0.00004 -0.00004 2.63940 R3 2.64058 0.00001 -0.00000 0.00003 0.00003 2.64061 R4 2.92758 0.00003 0.00001 0.00009 0.00010 2.92768 R5 3.84314 0.00000 -0.00003 0.00001 -0.00002 3.84312 R6 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R7 2.88834 -0.00002 0.00002 -0.00009 -0.00007 2.88827 R8 2.05841 -0.00000 -0.00000 -0.00000 -0.00001 2.05840 R9 2.07164 0.00001 -0.00000 0.00001 0.00001 2.07166 R10 2.06425 0.00000 -0.00000 0.00001 0.00000 2.06425 R11 2.06084 0.00000 0.00000 0.00001 0.00001 2.06085 R12 2.06275 -0.00000 0.00000 -0.00001 -0.00001 2.06274 R13 2.63042 0.00001 -0.00001 0.00002 0.00002 2.63044 R14 2.04989 0.00000 0.00000 0.00000 0.00001 2.04989 R15 2.62441 -0.00000 0.00000 -0.00001 -0.00001 2.62440 R16 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R17 2.63231 0.00000 -0.00000 0.00001 0.00001 2.63232 R18 2.04736 0.00000 0.00000 -0.00000 0.00000 2.04736 R19 2.62285 -0.00001 0.00000 -0.00002 -0.00001 2.62284 R20 2.04769 0.00000 -0.00000 0.00001 0.00000 2.04770 R21 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04522 A1 2.06168 0.00000 0.00000 0.00003 0.00003 2.06171 A2 2.15366 -0.00001 0.00000 -0.00005 -0.00004 2.15361 A3 2.06739 0.00000 -0.00000 0.00001 0.00001 2.06740 A4 2.05513 -0.00000 0.00001 -0.00000 0.00001 2.05514 A5 1.90551 0.00114 0.00000 0.00006 0.00006 1.90557 A6 1.90880 -0.00113 -0.00003 -0.00002 -0.00005 1.90875 A7 1.90457 0.00010 0.00002 -0.00001 0.00001 1.90458 A8 1.90889 -0.00010 -0.00001 -0.00001 -0.00002 1.90886 A9 1.75746 -0.00000 0.00000 -0.00002 -0.00002 1.75745 A10 2.05067 -0.00001 -0.00000 0.00003 0.00003 2.05070 A11 1.90500 0.00006 0.00003 -0.00013 -0.00009 1.90491 A12 1.84483 -0.00001 0.00003 -0.00002 0.00001 1.84484 A13 1.92576 -0.00112 -0.00009 0.00015 0.00006 1.92582 A14 1.87875 0.00119 0.00004 -0.00004 0.00001 1.87876 A15 1.84626 -0.00002 -0.00001 -0.00001 -0.00002 1.84623 A16 1.90661 0.00000 -0.00001 0.00004 0.00003 1.90664 A17 1.95199 -0.00001 0.00004 -0.00011 -0.00008 1.95192 A18 1.95960 0.00001 -0.00004 0.00013 0.00009 1.95969 A19 1.88466 0.00000 -0.00000 -0.00002 -0.00002 1.88464 A20 1.87516 -0.00001 0.00001 -0.00003 -0.00003 1.87513 A21 1.88281 -0.00000 0.00000 -0.00001 -0.00000 1.88280 A22 2.11219 -0.00000 -0.00000 -0.00001 -0.00001 2.11218 A23 2.08580 0.00000 0.00000 0.00000 0.00000 2.08580 A24 2.08519 0.00000 0.00000 0.00000 0.00000 2.08520 A25 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A26 2.09037 -0.00000 -0.00000 -0.00002 -0.00002 2.09035 A27 2.09911 0.00000 -0.00000 0.00002 0.00002 2.09913 A28 2.08587 0.00000 0.00000 0.00000 0.00000 2.08588 A29 2.09925 0.00000 -0.00000 0.00003 0.00002 2.09927 A30 2.09801 -0.00000 0.00000 -0.00003 -0.00002 2.09799 A31 2.10188 -0.00000 -0.00001 -0.00000 -0.00001 2.10188 A32 2.09416 -0.00000 0.00000 -0.00001 -0.00001 2.09415 A33 2.08712 0.00000 0.00000 0.00001 0.00001 2.08713 A34 2.10529 -0.00000 0.00001 -0.00001 -0.00000 2.10529 A35 2.08885 0.00000 -0.00001 0.00002 0.00002 2.08886 A36 2.08871 -0.00000 0.00000 -0.00001 -0.00001 2.08870 D1 1.82534 -0.00077 0.00004 0.00012 0.00016 1.82551 D2 -2.27453 0.00038 0.00008 0.00017 0.00025 -2.27429 D3 -0.36688 0.00039 0.00007 0.00016 0.00023 -0.36665 D4 -1.28303 -0.00077 0.00002 0.00010 0.00012 -1.28291 D5 0.90027 0.00038 0.00007 0.00014 0.00021 0.90048 D6 2.80792 0.00039 0.00006 0.00014 0.00019 2.80812 D7 -3.09588 -0.00000 -0.00004 -0.00004 -0.00009 -3.09597 D8 0.04824 0.00000 -0.00000 -0.00001 -0.00001 0.04823 D9 0.01418 -0.00000 -0.00003 -0.00002 -0.00005 0.01412 D10 -3.12489 0.00000 0.00001 0.00002 0.00003 -3.12486 D11 3.09845 -0.00000 0.00001 -0.00002 -0.00001 3.09844 D12 -0.07093 0.00000 0.00003 0.00002 0.00005 -0.07087 D13 -0.00983 -0.00000 -0.00001 -0.00004 -0.00005 -0.00988 D14 3.10398 0.00000 0.00002 -0.00000 0.00001 3.10400 D15 0.31416 0.00310 0.00000 0.00000 -0.00000 0.31416 D16 2.52281 0.00159 -0.00010 0.00013 0.00003 2.52284 D17 -1.78168 0.00158 -0.00008 0.00005 -0.00003 -1.78171 D18 -1.86961 0.00144 -0.00003 -0.00007 -0.00011 -1.86972 D19 0.33904 -0.00007 -0.00013 0.00005 -0.00008 0.33896 D20 2.31774 -0.00007 -0.00011 -0.00003 -0.00014 2.31759 D21 2.50635 0.00144 -0.00004 -0.00004 -0.00009 2.50626 D22 -1.56819 -0.00007 -0.00014 0.00008 -0.00006 -1.56825 D23 0.41051 -0.00007 -0.00012 0.00000 -0.00012 0.41039 D24 -3.07671 -0.00061 -0.00004 0.00003 -0.00001 -3.07672 D25 -0.99132 -0.00061 -0.00003 -0.00003 -0.00006 -0.99138 D26 1.12817 -0.00061 -0.00003 -0.00003 -0.00005 1.12812 D27 1.00799 0.00033 -0.00001 0.00004 0.00004 1.00802 D28 3.09338 0.00033 0.00001 -0.00002 -0.00001 3.09336 D29 -1.07032 0.00033 0.00001 -0.00002 -0.00001 -1.07032 D30 -0.99878 0.00028 0.00003 -0.00000 0.00003 -0.99875 D31 1.08661 0.00028 0.00004 -0.00007 -0.00002 1.08659 D32 -3.07708 0.00028 0.00005 -0.00007 -0.00002 -3.07710 D33 -0.00829 0.00000 0.00005 0.00008 0.00013 -0.00816 D34 -3.13939 0.00000 0.00002 0.00003 0.00005 -3.13934 D35 3.13078 0.00000 0.00001 0.00004 0.00005 3.13083 D36 -0.00032 -0.00000 -0.00002 -0.00001 -0.00003 -0.00035 D37 -0.00218 -0.00000 -0.00004 -0.00007 -0.00010 -0.00228 D38 -3.13270 -0.00000 -0.00002 -0.00003 -0.00006 -3.13276 D39 3.12887 -0.00000 -0.00000 -0.00002 -0.00003 3.12884 D40 -0.00166 0.00000 0.00001 0.00001 0.00002 -0.00163 D41 0.00646 -0.00000 0.00000 0.00000 0.00000 0.00647 D42 -3.12766 0.00000 0.00002 0.00002 0.00004 -3.12762 D43 3.13700 -0.00000 -0.00001 -0.00003 -0.00004 3.13695 D44 0.00287 0.00000 0.00001 -0.00002 -0.00001 0.00286 D45 -0.00036 0.00000 0.00002 0.00005 0.00007 -0.00028 D46 -3.11417 0.00000 -0.00000 0.00001 0.00001 -3.11416 D47 3.13380 0.00000 -0.00000 0.00004 0.00004 3.13384 D48 0.01998 -0.00000 -0.00002 -0.00000 -0.00003 0.01996 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000537 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-8.123328D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5046 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3967 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3973 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5492 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0337 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0851 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5284 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0893 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0963 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0924 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0906 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0916 -DE/DX = 0.0 ! ! R13 R(8,9) 1.392 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0848 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3888 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.393 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.388 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0823 -DE/DX = 0.0 ! ! A1 A(2,1,8) 118.1255 -DE/DX = 0.0 ! ! A2 A(2,1,12) 123.3955 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.4526 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.7502 -DE/DX = 0.0 ! ! A5 A(1,2,20) 109.1777 -DE/DX = 0.0011 ! ! A6 A(1,2,21) 109.3662 -DE/DX = -0.0011 ! ! A7 A(3,2,20) 109.1237 -DE/DX = 0.0001 ! ! A8 A(3,2,21) 109.3711 -DE/DX = -0.0001 ! ! A9 A(20,2,21) 100.6951 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.4949 -DE/DX = 0.0 ! ! A11 A(2,3,18) 109.1484 -DE/DX = 0.0001 ! ! A12 A(2,3,19) 105.7008 -DE/DX = 0.0 ! ! A13 A(4,3,18) 110.3378 -DE/DX = -0.0011 ! ! A14 A(4,3,19) 107.6446 -DE/DX = 0.0012 ! ! A15 A(18,3,19) 105.7826 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.2406 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.841 -DE/DX = 0.0 ! ! A18 A(3,4,7) 112.2768 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.9831 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.4387 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.8768 -DE/DX = 0.0 ! ! A22 A(1,8,9) 121.0197 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.5073 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.4728 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.9577 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7695 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.2701 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.5117 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2779 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.2073 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.429 -DE/DX = 0.0 ! ! A32 A(10,11,14) 119.9866 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.583 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6245 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.6821 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.6743 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 104.5845 -DE/DX = -0.0008 ! ! D2 D(8,1,2,20) -130.3212 -DE/DX = 0.0004 ! ! D3 D(8,1,2,21) -21.0209 -DE/DX = 0.0004 ! ! D4 D(12,1,2,3) -73.5125 -DE/DX = -0.0008 ! ! D5 D(12,1,2,20) 51.5818 -DE/DX = 0.0004 ! ! D6 D(12,1,2,21) 160.8821 -DE/DX = 0.0004 ! ! D7 D(2,1,8,9) -177.3808 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 2.764 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.8122 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.043 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 177.5279 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -4.0637 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.5633 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 177.8451 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 18.0002 -DE/DX = 0.0031 ! ! D16 D(1,2,3,18) 144.5464 -DE/DX = 0.0016 ! ! D17 D(1,2,3,19) -102.0825 -DE/DX = 0.0016 ! ! D18 D(20,2,3,4) -107.1208 -DE/DX = 0.0014 ! ! D19 D(20,2,3,18) 19.4255 -DE/DX = -0.0001 ! ! D20 D(20,2,3,19) 132.7965 -DE/DX = -0.0001 ! ! D21 D(21,2,3,4) 143.6032 -DE/DX = 0.0014 ! ! D22 D(21,2,3,18) -89.8506 -DE/DX = -0.0001 ! ! D23 D(21,2,3,19) 23.5205 -DE/DX = -0.0001 ! ! D24 D(2,3,4,5) -176.2825 -DE/DX = -0.0006 ! ! D25 D(2,3,4,6) -56.7985 -DE/DX = -0.0006 ! ! D26 D(2,3,4,7) 64.6395 -DE/DX = -0.0006 ! ! D27 D(18,3,4,5) 57.7534 -DE/DX = 0.0003 ! ! D28 D(18,3,4,6) 177.2374 -DE/DX = 0.0003 ! ! D29 D(18,3,4,7) -61.3246 -DE/DX = 0.0003 ! ! D30 D(19,3,4,5) -57.2259 -DE/DX = 0.0003 ! ! D31 D(19,3,4,6) 62.2582 -DE/DX = 0.0003 ! ! D32 D(19,3,4,7) -176.3039 -DE/DX = 0.0003 ! ! D33 D(1,8,9,10) -0.4748 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) -179.8736 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.3805 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.0183 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.1248 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.4907 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.2709 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) -0.0949 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.3703 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.202 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.7366 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.1643 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) -0.0205 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.429 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.5535 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 1.1449 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01521642 RMS(Int)= 0.00824536 Iteration 2 RMS(Cart)= 0.00021264 RMS(Int)= 0.00824445 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00824445 Iteration 1 RMS(Cart)= 0.00992778 RMS(Int)= 0.00536591 Iteration 2 RMS(Cart)= 0.00647273 RMS(Int)= 0.00594431 Iteration 3 RMS(Cart)= 0.00421707 RMS(Int)= 0.00682809 Iteration 4 RMS(Cart)= 0.00274636 RMS(Int)= 0.00754633 Iteration 5 RMS(Cart)= 0.00178813 RMS(Int)= 0.00805778 Iteration 6 RMS(Cart)= 0.00116408 RMS(Int)= 0.00840571 Iteration 7 RMS(Cart)= 0.00075775 RMS(Int)= 0.00863773 Iteration 8 RMS(Cart)= 0.00049322 RMS(Int)= 0.00879090 Iteration 9 RMS(Cart)= 0.00032103 RMS(Int)= 0.00889145 Iteration 10 RMS(Cart)= 0.00020895 RMS(Int)= 0.00895725 Iteration 11 RMS(Cart)= 0.00013600 RMS(Int)= 0.00900022 Iteration 12 RMS(Cart)= 0.00008851 RMS(Int)= 0.00902825 Iteration 13 RMS(Cart)= 0.00005761 RMS(Int)= 0.00904651 Iteration 14 RMS(Cart)= 0.00003749 RMS(Int)= 0.00905841 Iteration 15 RMS(Cart)= 0.00002440 RMS(Int)= 0.00906616 Iteration 16 RMS(Cart)= 0.00001588 RMS(Int)= 0.00907121 Iteration 17 RMS(Cart)= 0.00001034 RMS(Int)= 0.00907449 Iteration 18 RMS(Cart)= 0.00000673 RMS(Int)= 0.00907663 Iteration 19 RMS(Cart)= 0.00000438 RMS(Int)= 0.00907802 Iteration 20 RMS(Cart)= 0.00000285 RMS(Int)= 0.00907893 Iteration 21 RMS(Cart)= 0.00000185 RMS(Int)= 0.00907952 Iteration 22 RMS(Cart)= 0.00000121 RMS(Int)= 0.00907990 Iteration 23 RMS(Cart)= 0.00000079 RMS(Int)= 0.00908015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011603 0.117852 -0.059327 2 6 0 0.019118 0.186456 1.443376 3 6 0 1.348417 -0.171343 2.154278 4 6 0 2.639639 -0.019789 1.350243 5 1 0 3.484103 -0.348309 1.960365 6 1 0 2.625316 -0.623629 0.441938 7 1 0 2.828252 1.016004 1.061168 8 6 0 -0.633815 -0.981247 -0.655709 9 6 0 -0.649888 -1.132957 -2.039295 10 6 0 -0.049235 -0.177577 -2.848737 11 6 0 0.563502 0.929008 -2.265287 12 6 0 0.582605 1.075670 -0.885238 13 1 0 1.039617 1.952887 -0.445920 14 1 0 1.023147 1.685675 -2.890094 15 1 0 -0.065792 -0.286268 -3.926565 16 1 0 -1.140308 -1.992504 -2.480576 17 1 0 -1.114112 -1.727082 -0.031397 18 1 0 1.441939 0.423328 3.062177 19 1 0 1.235368 -1.209392 2.488475 20 35 0 -0.639316 1.989369 2.115885 21 1 0 -0.767397 -0.465123 1.810066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504582 0.000000 3 C 2.614065 1.549335 0.000000 4 C 3.005813 2.630273 1.528625 0.000000 5 H 4.064040 3.543920 2.151760 1.092380 0.000000 6 H 2.784673 2.907126 2.183378 1.090800 1.766051 7 H 3.182288 2.953890 2.189656 1.091791 1.760695 8 C 1.396724 2.489178 3.532877 3.957744 4.919523 9 C 2.427386 3.783836 4.743836 4.852741 5.805414 10 C 2.805264 4.308066 5.194577 4.988624 5.970016 11 C 2.419706 3.821246 4.621625 4.275817 5.293164 12 C 1.397364 2.555516 3.373451 3.229364 4.306259 13 H 2.149853 2.780492 3.371757 3.110903 4.130523 14 H 3.397355 4.694113 5.385166 4.847898 5.806923 15 H 3.888673 5.391377 6.244185 5.935913 6.874703 16 H 3.404413 4.635681 5.567069 5.731909 6.618951 17 H 2.149439 2.668482 3.641642 4.349072 5.197280 18 H 3.456861 2.168189 1.089339 2.135780 2.445372 19 H 3.131742 2.126003 1.096364 2.163956 2.465193 20 Br 2.937370 2.033789 2.936194 3.921029 4.742522 21 H 2.098979 1.085183 2.163668 3.466648 4.255759 6 7 8 9 10 6 H 0.000000 7 H 1.764377 0.000000 8 C 3.457550 4.350010 0.000000 9 C 4.140398 5.131117 1.391972 0.000000 10 C 4.263887 4.999192 2.407695 1.388788 0.000000 11 C 3.740431 4.025166 2.770088 2.403142 1.392980 12 C 2.970132 2.972370 2.400682 2.780094 2.413541 13 H 3.152962 2.519579 3.384306 3.862085 3.390871 14 H 4.359160 4.395376 3.853632 3.386384 2.150215 15 H 5.141954 5.911758 3.391776 2.149381 1.083421 16 H 4.959318 6.111018 2.146932 1.083542 2.149405 17 H 3.927465 4.925490 1.084767 2.144794 3.387083 18 H 3.059763 2.505427 4.483778 5.729117 6.125651 19 H 2.542320 3.086564 3.664940 4.905174 5.585757 20 Br 4.504185 3.752852 4.062797 5.197552 5.448974 21 H 3.661611 3.960212 2.522751 3.908630 4.722593 11 12 13 14 15 11 C 0.000000 12 C 1.387952 0.000000 13 H 2.141287 1.082298 0.000000 14 H 1.083606 2.141409 2.458793 0.000000 15 H 2.152383 3.394844 4.283764 2.479641 0.000000 16 H 3.388887 3.863578 4.945504 4.286870 2.481272 17 H 3.854798 3.385752 4.283988 4.938313 4.283369 18 H 5.423028 4.092199 3.848137 6.099053 7.184657 19 H 5.255703 4.126687 4.318449 6.111912 6.610440 20 Br 4.665384 3.366701 3.063167 5.283544 6.482179 21 H 4.508147 3.385441 3.768493 5.470236 5.782142 16 17 18 19 20 16 H 0.000000 17 H 2.463658 0.000000 18 H 6.574676 4.552787 0.000000 19 H 5.563144 3.483937 1.742866 0.000000 20 Br 6.101947 4.318363 2.771205 3.726303 0.000000 21 H 4.569635 2.259145 2.690408 2.241705 2.476784 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4891419 0.5723888 0.5033945 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 744.2113646437 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.15D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.006395 0.000159 0.027612 Rot= 0.999994 -0.001766 -0.002884 0.001037 Ang= -0.41 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82841597 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000504129 0.000908798 -0.000050313 2 6 -0.000746409 0.000530688 0.001088774 3 6 -0.000234008 -0.000007325 -0.000271415 4 6 -0.000322431 -0.001046421 -0.000416906 5 1 0.000067503 0.000037216 -0.000120594 6 1 0.000548339 0.000083339 -0.000104660 7 1 -0.000707590 0.000044048 0.000427948 8 6 -0.000117163 -0.000014100 0.000008848 9 6 0.000112672 -0.000053238 0.000224167 10 6 0.000106608 0.000170396 0.000058042 11 6 0.000012762 0.000146319 -0.000274665 12 6 -0.000322059 0.000037883 0.000050482 13 1 0.000059092 0.000066029 0.000148475 14 1 -0.000013158 -0.000016050 -0.000043178 15 1 0.000005436 0.000000970 0.000007030 16 1 0.000017913 0.000000603 0.000033657 17 1 -0.000050056 -0.000006951 -0.000015347 18 1 -0.002687899 -0.000657637 0.001271767 19 1 0.002523958 -0.000204650 -0.001945006 20 35 0.001099125 -0.000834268 -0.003060127 21 1 0.000143237 0.000814349 0.002983021 ------------------------------------------------------------------- Cartesian Forces: Max 0.003060127 RMS 0.000857443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002924812 RMS 0.000790456 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 5 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00299 0.00466 0.01167 0.01868 0.02153 Eigenvalues --- 0.02177 0.02200 0.02214 0.02228 0.02235 Eigenvalues --- 0.02331 0.02605 0.03788 0.04870 0.05253 Eigenvalues --- 0.05676 0.05716 0.08945 0.10907 0.11368 Eigenvalues --- 0.12904 0.15084 0.15745 0.15967 0.15988 Eigenvalues --- 0.16007 0.16025 0.16278 0.16536 0.18440 Eigenvalues --- 0.21824 0.22020 0.22530 0.23302 0.23764 Eigenvalues --- 0.26445 0.28551 0.32155 0.33529 0.33917 Eigenvalues --- 0.34579 0.34683 0.34975 0.35059 0.35081 Eigenvalues --- 0.35471 0.35572 0.35578 0.35586 0.35913 Eigenvalues --- 0.38411 0.42652 0.42765 0.46665 0.46990 Eigenvalues --- 0.474701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.28443722D-03 EMin= 2.98760503D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02583502 RMS(Int)= 0.00065095 Iteration 2 RMS(Cart)= 0.00085256 RMS(Int)= 0.00015763 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00015763 Iteration 1 RMS(Cart)= 0.00000740 RMS(Int)= 0.00000397 Iteration 2 RMS(Cart)= 0.00000482 RMS(Int)= 0.00000439 Iteration 3 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000505 Iteration 4 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000558 Iteration 5 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000596 Iteration 6 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84325 -0.00021 0.00000 0.00029 0.00029 2.84354 R2 2.63943 -0.00013 0.00000 -0.00026 -0.00026 2.63916 R3 2.64064 0.00003 0.00000 0.00020 0.00020 2.64084 R4 2.92782 -0.00082 0.00000 -0.00553 -0.00553 2.92229 R5 3.84330 -0.00211 0.00000 -0.00009 -0.00009 3.84321 R6 2.05070 0.00041 0.00000 0.00029 0.00029 2.05099 R7 2.88868 -0.00032 0.00000 -0.00218 -0.00218 2.88650 R8 2.05855 0.00047 0.00000 0.00026 0.00026 2.05881 R9 2.07183 -0.00066 0.00000 0.00120 0.00120 2.07303 R10 2.06430 -0.00003 0.00000 -0.00020 -0.00020 2.06410 R11 2.06131 0.00003 0.00000 -0.00068 -0.00068 2.06064 R12 2.06319 -0.00019 0.00000 0.00005 0.00005 2.06323 R13 2.63045 -0.00014 0.00000 -0.00003 -0.00003 2.63041 R14 2.04991 0.00002 0.00000 0.00013 0.00013 2.05004 R15 2.62443 0.00021 0.00000 -0.00003 -0.00003 2.62439 R16 2.04760 -0.00002 0.00000 -0.00007 -0.00007 2.04752 R17 2.63235 -0.00011 0.00000 -0.00003 -0.00003 2.63232 R18 2.04737 -0.00001 0.00000 0.00000 0.00000 2.04737 R19 2.62285 0.00010 0.00000 -0.00001 -0.00001 2.62284 R20 2.04772 0.00001 0.00000 -0.00000 -0.00000 2.04772 R21 2.04525 0.00014 0.00000 -0.00030 -0.00030 2.04494 A1 2.06171 0.00026 0.00000 -0.00085 -0.00085 2.06086 A2 2.15361 -0.00041 0.00000 0.00084 0.00084 2.15445 A3 2.06741 0.00015 0.00000 -0.00001 -0.00001 2.06740 A4 2.05472 -0.00028 0.00000 -0.00185 -0.00233 2.05240 A5 1.94342 -0.00292 0.00000 -0.03628 -0.03643 1.90700 A6 1.87057 0.00218 0.00000 0.03977 0.03979 1.91036 A7 1.90791 0.00229 0.00000 -0.00437 -0.00490 1.90302 A8 1.90513 -0.00151 0.00000 0.00289 0.00253 1.90766 A9 1.75778 0.00034 0.00000 0.00268 0.00310 1.76088 A10 2.04934 -0.00035 0.00000 0.00353 0.00314 2.05249 A11 1.90711 -0.00169 0.00000 -0.00563 -0.00615 1.90096 A12 1.84424 0.00178 0.00000 -0.00196 -0.00232 1.84192 A13 1.88782 0.00189 0.00000 0.04101 0.04108 1.92889 A14 1.91910 -0.00169 0.00000 -0.03971 -0.03962 1.87948 A15 1.84592 0.00003 0.00000 0.00097 0.00141 1.84733 A16 1.90646 0.00026 0.00000 0.00126 0.00126 1.90773 A17 1.95197 0.00103 0.00000 -0.00112 -0.00112 1.95086 A18 1.95978 -0.00139 0.00000 -0.00067 -0.00067 1.95911 A19 1.88468 -0.00042 0.00000 0.00005 0.00005 1.88472 A20 1.87512 0.00035 0.00000 -0.00092 -0.00092 1.87419 A21 1.88281 0.00017 0.00000 0.00142 0.00142 1.88423 A22 2.11218 -0.00019 0.00000 0.00011 0.00011 2.11229 A23 2.08581 0.00013 0.00000 -0.00008 -0.00008 2.08573 A24 2.08519 0.00007 0.00000 -0.00003 -0.00003 2.08516 A25 2.09366 0.00011 0.00000 -0.00000 -0.00000 2.09365 A26 2.09035 -0.00008 0.00000 -0.00019 -0.00019 2.09016 A27 2.09914 -0.00003 0.00000 0.00020 0.00020 2.09933 A28 2.08588 0.00008 0.00000 -0.00007 -0.00007 2.08581 A29 2.09926 -0.00004 0.00000 0.00018 0.00018 2.09944 A30 2.09799 -0.00004 0.00000 -0.00012 -0.00012 2.09787 A31 2.10187 -0.00023 0.00000 0.00011 0.00011 2.10198 A32 2.09416 0.00007 0.00000 -0.00004 -0.00004 2.09412 A33 2.08713 0.00016 0.00000 -0.00008 -0.00008 2.08705 A34 2.10529 0.00008 0.00000 -0.00013 -0.00013 2.10516 A35 2.08887 -0.00014 0.00000 0.00038 0.00038 2.08925 A36 2.08870 0.00006 0.00000 -0.00022 -0.00022 2.08847 D1 1.79961 -0.00031 0.00000 0.01593 0.01590 1.81551 D2 -2.26092 -0.00007 0.00000 -0.02682 -0.02644 -2.28736 D3 -0.35411 0.00010 0.00000 -0.01975 -0.02009 -0.37420 D4 -1.30881 -0.00038 0.00000 0.01634 0.01631 -1.29250 D5 0.91385 -0.00014 0.00000 -0.02641 -0.02603 0.88781 D6 2.82066 0.00003 0.00000 -0.01934 -0.01968 2.80097 D7 -3.09597 0.00004 0.00000 -0.00046 -0.00046 -3.09642 D8 0.04823 -0.00001 0.00000 0.00053 0.00053 0.04876 D9 0.01412 0.00010 0.00000 -0.00083 -0.00083 0.01330 D10 -3.12486 0.00005 0.00000 0.00016 0.00016 -3.12470 D11 3.09844 0.00003 0.00000 -0.00065 -0.00065 3.09779 D12 -0.07087 0.00004 0.00000 0.00044 0.00044 -0.07043 D13 -0.00988 -0.00004 0.00000 -0.00022 -0.00022 -0.01010 D14 3.10400 -0.00003 0.00000 0.00087 0.00087 3.10486 D15 0.41888 -0.00078 0.00000 0.00000 0.00001 0.41888 D16 2.57610 0.00008 0.00000 0.05371 0.05362 2.62972 D17 -1.72811 0.00024 0.00000 0.05127 0.05131 -1.67680 D18 -1.82072 0.00145 0.00000 0.05729 0.05732 -1.76341 D19 0.33650 0.00231 0.00000 0.11100 0.11093 0.44743 D20 2.31548 0.00247 0.00000 0.10856 0.10862 2.42409 D21 2.55507 0.00068 0.00000 0.05487 0.05486 2.60993 D22 -1.57090 0.00154 0.00000 0.10859 0.10848 -1.46242 D23 0.40809 0.00170 0.00000 0.10615 0.10616 0.51425 D24 -3.09733 -0.00077 0.00000 0.01322 0.01329 -3.08405 D25 -1.01203 -0.00048 0.00000 0.01341 0.01348 -0.99856 D26 1.10758 -0.00051 0.00000 0.01396 0.01402 1.12161 D27 1.01889 0.00017 0.00000 -0.01665 -0.01695 1.00194 D28 3.10419 0.00046 0.00000 -0.01646 -0.01676 3.08743 D29 -1.05938 0.00043 0.00000 -0.01591 -0.01621 -1.07559 D30 -0.98899 -0.00002 0.00000 -0.01940 -0.01917 -1.00816 D31 1.09631 0.00028 0.00000 -0.01922 -0.01898 1.07733 D32 -3.06726 0.00024 0.00000 -0.01867 -0.01843 -3.08570 D33 -0.00816 -0.00008 0.00000 0.00145 0.00145 -0.00671 D34 -3.13934 -0.00005 0.00000 0.00078 0.00078 -3.13855 D35 3.13083 -0.00003 0.00000 0.00047 0.00047 3.13130 D36 -0.00035 -0.00000 0.00000 -0.00020 -0.00020 -0.00055 D37 -0.00228 0.00001 0.00000 -0.00101 -0.00101 -0.00329 D38 -3.13276 0.00002 0.00000 -0.00035 -0.00035 -3.13311 D39 3.12884 -0.00002 0.00000 -0.00034 -0.00034 3.12850 D40 -0.00163 -0.00001 0.00000 0.00032 0.00032 -0.00132 D41 0.00647 0.00004 0.00000 -0.00003 -0.00003 0.00644 D42 -3.12762 0.00001 0.00000 0.00042 0.00042 -3.12720 D43 3.13695 0.00003 0.00000 -0.00068 -0.00068 3.13627 D44 0.00286 -0.00000 0.00000 -0.00023 -0.00023 0.00263 D45 -0.00028 -0.00002 0.00000 0.00065 0.00065 0.00037 D46 -3.11416 -0.00003 0.00000 -0.00045 -0.00045 -3.11461 D47 3.13384 0.00000 0.00000 0.00020 0.00020 3.13404 D48 0.01996 -0.00001 0.00000 -0.00090 -0.00090 0.01906 Item Value Threshold Converged? Maximum Force 0.002645 0.000450 NO RMS Force 0.000784 0.000300 NO Maximum Displacement 0.117897 0.001800 NO RMS Displacement 0.025905 0.001200 NO Predicted change in Energy=-6.877468D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013544 0.109292 -0.055562 2 6 0 0.015807 0.172738 1.447548 3 6 0 1.348125 -0.171457 2.153126 4 6 0 2.637501 -0.002513 1.351791 5 1 0 3.484254 -0.336563 1.955513 6 1 0 2.624158 -0.592506 0.434843 7 1 0 2.821597 1.038657 1.079518 8 6 0 -0.639411 -0.985788 -0.655177 9 6 0 -0.655677 -1.133648 -2.039160 10 6 0 -0.049929 -0.179095 -2.845744 11 6 0 0.567008 0.923394 -2.259007 12 6 0 0.585231 1.066880 -0.878618 13 1 0 1.045990 1.940827 -0.437103 14 1 0 1.030343 1.679668 -2.881557 15 1 0 -0.066200 -0.284765 -3.923878 16 1 0 -1.149702 -1.989890 -2.482746 17 1 0 -1.123348 -1.731201 -0.033060 18 1 0 1.405207 0.382350 3.089608 19 1 0 1.266866 -1.228566 2.434780 20 35 0 -0.599264 2.014101 2.053497 21 1 0 -0.775455 -0.450889 1.851216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504735 0.000000 3 C 2.609840 1.546409 0.000000 4 C 3.003528 2.629289 1.527472 0.000000 5 H 4.059285 3.542250 2.151595 1.092273 0.000000 6 H 2.773172 2.900804 2.181293 1.090441 1.765704 7 H 3.192202 2.959344 2.188180 1.091815 1.760031 8 C 1.396584 2.488563 3.535534 3.966472 4.923597 9 C 2.427323 3.783473 4.745134 4.860353 5.807907 10 C 2.805283 4.308186 5.190696 4.987260 5.963834 11 C 2.419705 3.821761 4.612565 4.264048 5.278256 12 C 1.397472 2.556322 3.362582 3.214053 4.290255 13 H 2.150049 2.781964 3.355938 3.083768 4.105636 14 H 3.397357 4.694814 5.373611 4.830520 5.786546 15 H 3.888692 5.391498 6.240443 5.934842 6.868453 16 H 3.404209 4.634931 5.571099 5.744235 6.626098 17 H 2.149322 2.667369 3.649711 4.364648 5.208592 18 H 3.461143 2.161187 1.089477 2.164873 2.474963 19 H 3.103404 2.122129 1.097001 2.134177 2.437658 20 Br 2.901636 2.033741 2.928978 3.877598 4.712785 21 H 2.128406 1.085336 2.163058 3.478323 4.262519 6 7 8 9 10 6 H 0.000000 7 H 1.765016 0.000000 8 C 3.463191 4.368767 0.000000 9 C 4.143771 5.151359 1.391954 0.000000 10 C 4.252517 5.013609 2.407661 1.388770 0.000000 11 C 3.713037 4.030162 2.769963 2.403063 1.392966 12 C 2.938701 2.972614 2.400649 2.780113 2.413600 13 H 3.109450 2.503365 3.384259 3.861950 3.390672 14 H 4.324526 4.394270 3.853506 3.386303 2.150179 15 H 5.131391 5.926618 3.391815 2.149476 1.083422 16 H 4.970616 6.134578 2.146771 1.083503 2.149476 17 H 3.944535 4.946973 1.084834 2.144813 3.387102 18 H 3.079604 2.545066 4.480589 5.731471 6.136860 19 H 2.499312 3.065000 3.638773 4.870454 5.542498 20 Br 4.450268 3.688145 4.042012 5.163462 5.395780 21 H 3.685584 3.969011 2.566443 3.951649 4.760431 11 12 13 14 15 11 C 0.000000 12 C 1.387945 0.000000 13 H 2.141011 1.082137 0.000000 14 H 1.083605 2.141355 2.458415 0.000000 15 H 2.152300 3.394836 4.283436 2.479483 0.000000 16 H 3.388861 3.863555 4.945327 4.286876 2.481590 17 H 3.854740 3.385774 4.284048 4.938254 4.283481 18 H 5.440863 4.109472 3.872413 6.121958 7.197157 19 H 5.210794 4.088069 4.282705 6.064422 6.565087 20 Br 4.598643 3.301144 2.985853 5.207900 6.426348 21 H 4.537047 3.406917 3.778145 5.495392 5.820855 16 17 18 19 20 16 H 0.000000 17 H 2.463448 0.000000 18 H 6.573143 4.540016 0.000000 19 H 5.531860 3.472175 1.744417 0.000000 20 Br 6.075559 4.319220 2.784608 3.760679 0.000000 21 H 4.614305 2.304501 2.642573 2.261947 2.479544 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4882634 0.5814822 0.5113830 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.9907742487 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.15D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.012414 0.006505 -0.026171 Rot= 0.999977 0.004599 0.000273 0.004949 Ang= 0.77 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 Symmetry not 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. EnCoef did 8 forward-backward iterations SCF Done: E(RB3LYP) = -2923.82909878 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000975176 -0.003480918 0.000205360 2 6 0.001987682 0.006793602 0.000233215 3 6 -0.001318874 -0.006755562 -0.001764336 4 6 0.000410323 0.003551205 0.001138608 5 1 0.000007301 -0.000004358 0.000016433 6 1 0.000071422 0.000011874 0.000060395 7 1 -0.000085044 0.000052567 0.000009021 8 6 -0.000127986 -0.000062530 -0.000043958 9 6 0.000095340 -0.000075090 0.000016535 10 6 -0.000050322 0.000059402 -0.000002312 11 6 -0.000036040 -0.000037617 -0.000041274 12 6 -0.000023065 -0.000064967 0.000013021 13 1 -0.000028348 -0.000010577 0.000008345 14 1 0.000007029 -0.000009792 0.000008766 15 1 -0.000004452 -0.000019763 0.000003542 16 1 0.000001834 -0.000010450 -0.000026136 17 1 0.000010363 0.000019961 -0.000035223 18 1 -0.000034471 -0.000083463 0.000171282 19 1 0.000041398 0.000002774 -0.000147139 20 35 0.000088590 -0.000035427 -0.000018387 21 1 -0.000037504 0.000159131 0.000194242 ------------------------------------------------------------------- Cartesian Forces: Max 0.006793602 RMS 0.001425643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003476031 RMS 0.000578221 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 5 out of 61 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= -6.83D-04 DEPred=-6.88D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 1.4733D+00 7.9603D-01 Trust test= 9.93D-01 RLast= 2.65D-01 DXMaxT set to 8.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00298 0.00464 0.01194 0.01869 0.02153 Eigenvalues --- 0.02177 0.02200 0.02214 0.02228 0.02235 Eigenvalues --- 0.02332 0.02606 0.03780 0.04821 0.05314 Eigenvalues --- 0.05679 0.05783 0.08995 0.10896 0.11435 Eigenvalues --- 0.12922 0.15083 0.15706 0.15966 0.15988 Eigenvalues --- 0.16007 0.16025 0.16264 0.16523 0.18299 Eigenvalues --- 0.21800 0.22020 0.22449 0.23314 0.23771 Eigenvalues --- 0.26419 0.28535 0.32196 0.33543 0.33913 Eigenvalues --- 0.34579 0.34679 0.34968 0.35059 0.35083 Eigenvalues --- 0.35471 0.35572 0.35578 0.35586 0.35910 Eigenvalues --- 0.38407 0.42655 0.42764 0.46665 0.46992 Eigenvalues --- 0.474701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.26846863D-06 EMin= 2.98308773D-03 Quartic linear search produced a step of 0.05172. Iteration 1 RMS(Cart)= 0.00330011 RMS(Int)= 0.00001058 Iteration 2 RMS(Cart)= 0.00000883 RMS(Int)= 0.00000892 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000892 Iteration 1 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84354 0.00007 0.00001 -0.00010 -0.00009 2.84345 R2 2.63916 0.00016 -0.00001 0.00066 0.00064 2.63980 R3 2.64084 -0.00008 0.00001 -0.00046 -0.00045 2.64039 R4 2.92229 -0.00030 -0.00029 -0.00137 -0.00165 2.92064 R5 3.84321 -0.00006 -0.00000 0.00164 0.00163 3.84485 R6 2.05099 0.00001 0.00001 -0.00009 -0.00007 2.05091 R7 2.88650 0.00010 -0.00011 0.00027 0.00016 2.88666 R8 2.05881 0.00010 0.00001 0.00014 0.00016 2.05897 R9 2.07303 -0.00004 0.00006 0.00013 0.00020 2.07323 R10 2.06410 0.00002 -0.00001 0.00005 0.00004 2.06413 R11 2.06064 -0.00006 -0.00004 -0.00016 -0.00020 2.06044 R12 2.06323 0.00003 0.00000 0.00020 0.00020 2.06343 R13 2.63041 -0.00000 -0.00000 -0.00017 -0.00017 2.63024 R14 2.05004 -0.00004 0.00001 -0.00013 -0.00012 2.04991 R15 2.62439 -0.00003 -0.00000 0.00006 0.00006 2.62445 R16 2.04752 0.00002 -0.00000 0.00006 0.00006 2.04758 R17 2.63232 -0.00002 -0.00000 -0.00020 -0.00020 2.63213 R18 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R19 2.62284 0.00005 -0.00000 0.00029 0.00029 2.62312 R20 2.04772 -0.00001 -0.00000 -0.00004 -0.00004 2.04768 R21 2.04494 -0.00002 -0.00002 -0.00006 -0.00007 2.04487 A1 2.06086 -0.00010 -0.00004 -0.00089 -0.00094 2.05993 A2 2.15445 0.00016 0.00004 0.00107 0.00111 2.15556 A3 2.06740 -0.00006 -0.00000 -0.00021 -0.00021 2.06719 A4 2.05240 0.00025 -0.00012 0.00118 0.00103 2.05342 A5 1.90700 0.00124 -0.00188 0.00065 -0.00124 1.90576 A6 1.91036 -0.00125 0.00206 0.00055 0.00261 1.91297 A7 1.90302 -0.00005 -0.00025 -0.00190 -0.00218 1.90084 A8 1.90766 -0.00022 0.00013 0.00080 0.00090 1.90856 A9 1.76088 0.00001 0.00016 -0.00173 -0.00155 1.75932 A10 2.05249 0.00011 0.00016 0.00036 0.00050 2.05299 A11 1.90096 0.00005 -0.00032 0.00143 0.00108 1.90204 A12 1.84192 -0.00005 -0.00012 -0.00120 -0.00134 1.84058 A13 1.92889 -0.00128 0.00212 -0.00002 0.00210 1.93100 A14 1.87948 0.00127 -0.00205 -0.00028 -0.00232 1.87716 A15 1.84733 -0.00001 0.00007 -0.00050 -0.00040 1.84693 A16 1.90773 -0.00001 0.00007 -0.00002 0.00004 1.90777 A17 1.95086 0.00011 -0.00006 0.00022 0.00016 1.95101 A18 1.95911 -0.00014 -0.00003 -0.00044 -0.00047 1.95864 A19 1.88472 -0.00004 0.00000 -0.00011 -0.00011 1.88461 A20 1.87419 0.00006 -0.00005 0.00030 0.00025 1.87444 A21 1.88423 0.00002 0.00007 0.00008 0.00015 1.88438 A22 2.11229 0.00004 0.00001 0.00022 0.00022 2.11251 A23 2.08573 -0.00000 -0.00000 -0.00006 -0.00006 2.08567 A24 2.08516 -0.00003 -0.00000 -0.00016 -0.00016 2.08500 A25 2.09365 -0.00002 -0.00000 -0.00013 -0.00014 2.09352 A26 2.09016 0.00003 -0.00001 0.00026 0.00026 2.09042 A27 2.09933 -0.00001 0.00001 -0.00014 -0.00013 2.09920 A28 2.08581 -0.00000 -0.00000 -0.00007 -0.00007 2.08574 A29 2.09944 -0.00002 0.00001 -0.00015 -0.00015 2.09930 A30 2.09787 0.00002 -0.00001 0.00023 0.00023 2.09810 A31 2.10198 0.00003 0.00001 0.00024 0.00025 2.10223 A32 2.09412 -0.00001 -0.00000 0.00004 0.00004 2.09416 A33 2.08705 -0.00002 -0.00000 -0.00028 -0.00028 2.08677 A34 2.10516 0.00001 -0.00001 -0.00005 -0.00006 2.10510 A35 2.08925 -0.00002 0.00002 -0.00006 -0.00004 2.08921 A36 2.08847 0.00001 -0.00001 0.00010 0.00008 2.08856 D1 1.81551 -0.00084 0.00082 -0.00341 -0.00259 1.81292 D2 -2.28736 0.00038 -0.00137 -0.00452 -0.00587 -2.29323 D3 -0.37420 0.00039 -0.00104 -0.00596 -0.00702 -0.38122 D4 -1.29250 -0.00084 0.00084 -0.00226 -0.00141 -1.29391 D5 0.88781 0.00038 -0.00135 -0.00337 -0.00470 0.88312 D6 2.80097 0.00039 -0.00102 -0.00480 -0.00584 2.79513 D7 -3.09642 0.00003 -0.00002 0.00181 0.00178 -3.09464 D8 0.04876 -0.00000 0.00003 0.00079 0.00082 0.04958 D9 0.01330 0.00003 -0.00004 0.00074 0.00070 0.01399 D10 -3.12470 -0.00000 0.00001 -0.00028 -0.00027 -3.12497 D11 3.09779 -0.00000 -0.00003 -0.00065 -0.00069 3.09710 D12 -0.07043 -0.00002 0.00002 -0.00137 -0.00135 -0.07178 D13 -0.01010 0.00000 -0.00001 0.00052 0.00050 -0.00960 D14 3.10486 -0.00001 0.00004 -0.00020 -0.00016 3.10471 D15 0.41888 0.00348 0.00000 0.00000 -0.00000 0.41888 D16 2.62972 0.00182 0.00277 0.00157 0.00433 2.63405 D17 -1.67680 0.00181 0.00265 0.00105 0.00370 -1.67310 D18 -1.76341 0.00162 0.00296 -0.00015 0.00281 -1.76059 D19 0.44743 -0.00003 0.00574 0.00142 0.00715 0.45458 D20 2.42409 -0.00005 0.00562 0.00090 0.00652 2.43061 D21 2.60993 0.00174 0.00284 0.00242 0.00526 2.61519 D22 -1.46242 0.00009 0.00561 0.00399 0.00959 -1.45282 D23 0.51425 0.00007 0.00549 0.00347 0.00896 0.52321 D24 -3.08405 -0.00070 0.00069 -0.00509 -0.00440 -3.08845 D25 -0.99856 -0.00068 0.00070 -0.00512 -0.00442 -1.00297 D26 1.12161 -0.00068 0.00073 -0.00517 -0.00444 1.11716 D27 1.00194 0.00032 -0.00088 -0.00740 -0.00829 0.99365 D28 3.08743 0.00033 -0.00087 -0.00742 -0.00830 3.07913 D29 -1.07559 0.00034 -0.00084 -0.00747 -0.00833 -1.08392 D30 -1.00816 0.00029 -0.00099 -0.00664 -0.00761 -1.01578 D31 1.07733 0.00030 -0.00098 -0.00666 -0.00763 1.06970 D32 -3.08570 0.00031 -0.00095 -0.00671 -0.00765 -3.09335 D33 -0.00671 -0.00005 0.00008 -0.00174 -0.00167 -0.00837 D34 -3.13855 -0.00002 0.00004 -0.00075 -0.00071 -3.13927 D35 3.13130 -0.00002 0.00002 -0.00072 -0.00070 3.13060 D36 -0.00055 0.00001 -0.00001 0.00026 0.00025 -0.00030 D37 -0.00329 0.00003 -0.00005 0.00147 0.00142 -0.00187 D38 -3.13311 0.00002 -0.00002 0.00059 0.00058 -3.13254 D39 3.12850 0.00001 -0.00002 0.00048 0.00046 3.12897 D40 -0.00132 -0.00001 0.00002 -0.00039 -0.00038 -0.00170 D41 0.00644 -0.00000 -0.00000 -0.00023 -0.00023 0.00620 D42 -3.12720 -0.00001 0.00002 -0.00067 -0.00064 -3.12785 D43 3.13627 0.00001 -0.00004 0.00064 0.00061 3.13687 D44 0.00263 0.00000 -0.00001 0.00021 0.00020 0.00282 D45 0.00037 -0.00002 0.00003 -0.00077 -0.00074 -0.00037 D46 -3.11461 -0.00000 -0.00002 -0.00005 -0.00007 -3.11468 D47 3.13404 -0.00000 0.00001 -0.00034 -0.00032 3.13371 D48 0.01906 0.00001 -0.00005 0.00039 0.00034 0.01940 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.013809 0.001800 NO RMS Displacement 0.003299 0.001200 NO Predicted change in Energy=-4.419513D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013655 0.110832 -0.055922 2 6 0 0.016330 0.172941 1.447185 3 6 0 1.347277 -0.172255 2.152945 4 6 0 2.637702 -0.003816 1.353034 5 1 0 3.484079 -0.334625 1.959097 6 1 0 2.626870 -0.596617 0.437992 7 1 0 2.820157 1.037012 1.077934 8 6 0 -0.638116 -0.985666 -0.655203 9 6 0 -0.653769 -1.134744 -2.038970 10 6 0 -0.050554 -0.179048 -2.846152 11 6 0 0.564539 0.924635 -2.259973 12 6 0 0.583418 1.068688 -0.879500 13 1 0 1.042825 1.943586 -0.438552 14 1 0 1.026415 1.681513 -2.882840 15 1 0 -0.066845 -0.285417 -3.924214 16 1 0 -1.146017 -1.992233 -2.482197 17 1 0 -1.120607 -1.731618 -0.032723 18 1 0 1.403190 0.377129 3.092195 19 1 0 1.265442 -1.230664 2.429914 20 35 0 -0.591957 2.017673 2.052636 21 1 0 -0.777165 -0.446279 1.853141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504688 0.000000 3 C 2.609860 1.545535 0.000000 4 C 3.004663 2.629011 1.527555 0.000000 5 H 4.061143 3.541887 2.151712 1.092292 0.000000 6 H 2.777914 2.902690 2.181399 1.090336 1.765562 7 H 3.189660 2.957095 2.188001 1.091921 1.760292 8 C 1.396924 2.488113 3.533994 3.965858 4.924522 9 C 2.427691 3.783166 4.743703 4.859884 5.809175 10 C 2.805490 4.308261 5.190852 4.989047 5.967266 11 C 2.419592 3.822119 4.614075 4.267768 5.282992 12 C 1.397235 2.556837 3.364394 3.217850 4.294271 13 H 2.149778 2.782962 3.359364 3.089625 4.110801 14 H 3.397094 4.695229 5.375736 4.835205 5.792174 15 H 3.888898 5.391562 6.240546 5.936600 6.872033 16 H 3.404693 4.634552 5.568965 5.742763 6.626503 17 H 2.149535 2.666477 3.646808 4.362397 5.207886 18 H 3.462514 2.161280 1.089560 2.166523 2.473986 19 H 3.100820 2.120412 1.097105 2.132587 2.438628 20 Br 2.901119 2.034605 2.926854 3.873830 4.707029 21 H 2.130221 1.085297 2.162921 3.479541 4.264024 6 7 8 9 10 6 H 0.000000 7 H 1.765114 0.000000 8 C 3.465049 4.365162 0.000000 9 C 4.145782 5.147793 1.391862 0.000000 10 C 4.257765 5.011810 2.407513 1.388801 0.000000 11 C 3.721079 4.030144 2.769642 2.402948 1.392861 12 C 2.946985 2.972466 2.400589 2.780308 2.413811 13 H 3.119320 2.506095 3.384231 3.862109 3.390810 14 H 4.333504 4.395523 3.853164 3.386213 2.150092 15 H 5.136321 5.924955 3.391627 2.149415 1.083420 16 H 4.970907 6.130366 2.146869 1.083534 2.149452 17 H 3.943777 4.942519 1.084768 2.144579 3.386867 18 H 3.080644 2.549606 4.479635 5.731116 6.138947 19 H 2.494645 3.063877 3.633388 4.864514 5.538467 20 Br 4.449992 3.681611 4.044078 5.165538 5.396000 21 H 3.689539 3.967597 2.569448 3.954457 4.762639 11 12 13 14 15 11 C 0.000000 12 C 1.388096 0.000000 13 H 2.141166 1.082098 0.000000 14 H 1.083586 2.141301 2.458352 0.000000 15 H 2.152341 3.395103 4.283651 2.479616 0.000000 16 H 3.388732 3.863783 4.945522 4.286769 2.481380 17 H 3.854353 3.385623 4.283953 4.937847 4.283177 18 H 5.445071 4.113957 3.879410 6.127350 7.199303 19 H 5.208802 4.087102 4.284101 6.063272 6.560749 20 Br 4.596825 3.298409 2.980607 5.204906 6.426718 21 H 4.538423 3.407879 3.778317 5.496355 5.823080 16 17 18 19 20 16 H 0.000000 17 H 2.463430 0.000000 18 H 6.571619 4.536681 0.000000 19 H 5.524849 3.465367 1.744302 0.000000 20 Br 6.078736 4.322658 2.784363 3.760846 0.000000 21 H 4.617486 2.307928 2.639546 2.262780 2.478944 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4895727 0.5813927 0.5114352 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 747.0453398271 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.15D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.002222 0.002345 0.000004 Rot= 1.000000 0.000234 -0.000262 0.000700 Ang= 0.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82910309 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001142195 -0.004086762 0.000176081 2 6 0.001879464 0.007674163 0.000361967 3 6 -0.001120516 -0.007543651 -0.001834452 4 6 0.000378132 0.003933779 0.001268246 5 1 -0.000012316 0.000004285 0.000005281 6 1 -0.000005323 0.000000021 -0.000006813 7 1 -0.000014140 -0.000012710 0.000012870 8 6 0.000015348 -0.000001048 0.000027197 9 6 -0.000019098 0.000010344 -0.000003692 10 6 0.000018285 -0.000006396 0.000000575 11 6 0.000007521 0.000011396 0.000017556 12 6 -0.000003982 0.000002616 -0.000045609 13 1 0.000003849 0.000001111 0.000000402 14 1 0.000001243 0.000001865 -0.000005709 15 1 0.000001167 0.000005318 0.000000343 16 1 0.000001195 0.000001104 0.000004722 17 1 -0.000004459 -0.000005062 0.000002423 18 1 0.000011772 -0.000003365 0.000003853 19 1 0.000016126 -0.000008045 0.000001212 20 35 -0.000010755 0.000026840 0.000011204 21 1 -0.000001320 -0.000005804 0.000002345 ------------------------------------------------------------------- Cartesian Forces: Max 0.007674163 RMS 0.001590417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003710597 RMS 0.000613363 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 5 out of 61 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= -4.31D-06 DEPred=-4.42D-06 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 3.13D-02 DXNew= 1.4733D+00 9.3816D-02 Trust test= 9.75D-01 RLast= 3.13D-02 DXMaxT set to 8.76D-01 ITU= 1 1 0 Eigenvalues --- 0.00301 0.00466 0.01193 0.01869 0.02154 Eigenvalues --- 0.02177 0.02201 0.02214 0.02228 0.02236 Eigenvalues --- 0.02336 0.02631 0.03776 0.04815 0.05318 Eigenvalues --- 0.05669 0.05786 0.08977 0.10921 0.11449 Eigenvalues --- 0.12937 0.15063 0.15643 0.15958 0.15990 Eigenvalues --- 0.16007 0.16032 0.16265 0.16487 0.18292 Eigenvalues --- 0.21826 0.22025 0.22388 0.23321 0.23780 Eigenvalues --- 0.26175 0.28632 0.32677 0.33450 0.33929 Eigenvalues --- 0.34579 0.34693 0.34968 0.35070 0.35088 Eigenvalues --- 0.35476 0.35572 0.35584 0.35586 0.35911 Eigenvalues --- 0.38443 0.42643 0.42765 0.46663 0.47067 Eigenvalues --- 0.474751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.58144808D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99658 0.00342 Iteration 1 RMS(Cart)= 0.00032912 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84345 0.00001 0.00000 0.00003 0.00003 2.84348 R2 2.63980 -0.00002 -0.00000 -0.00006 -0.00006 2.63974 R3 2.64039 0.00003 0.00000 0.00008 0.00008 2.64047 R4 2.92064 -0.00008 0.00001 -0.00036 -0.00035 2.92029 R5 3.84485 0.00003 -0.00001 0.00027 0.00027 3.84511 R6 2.05091 0.00001 0.00000 0.00001 0.00001 2.05093 R7 2.88666 0.00006 -0.00000 0.00025 0.00025 2.88691 R8 2.05897 0.00000 -0.00000 0.00001 0.00001 2.05898 R9 2.07323 0.00001 -0.00000 0.00003 0.00003 2.07326 R10 2.06413 -0.00001 -0.00000 -0.00002 -0.00002 2.06411 R11 2.06044 0.00001 0.00000 0.00000 0.00000 2.06044 R12 2.06343 -0.00002 -0.00000 -0.00004 -0.00004 2.06339 R13 2.63024 0.00001 0.00000 0.00004 0.00004 2.63028 R14 2.04991 0.00001 0.00000 0.00002 0.00002 2.04993 R15 2.62445 0.00001 -0.00000 0.00000 0.00000 2.62446 R16 2.04758 -0.00000 -0.00000 -0.00001 -0.00001 2.04757 R17 2.63213 -0.00000 0.00000 0.00002 0.00002 2.63214 R18 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R19 2.62312 -0.00002 -0.00000 -0.00007 -0.00007 2.62305 R20 2.04768 0.00000 0.00000 0.00001 0.00001 2.04769 R21 2.04487 0.00000 0.00000 0.00000 0.00000 2.04487 A1 2.05993 -0.00002 0.00000 -0.00007 -0.00007 2.05986 A2 2.15556 0.00001 -0.00000 0.00005 0.00005 2.15561 A3 2.06719 0.00000 0.00000 0.00002 0.00002 2.06722 A4 2.05342 -0.00005 -0.00000 -0.00014 -0.00014 2.05328 A5 1.90576 0.00138 0.00000 0.00006 0.00006 1.90582 A6 1.91297 -0.00133 -0.00001 0.00009 0.00008 1.91305 A7 1.90084 0.00014 0.00001 0.00001 0.00002 1.90086 A8 1.90856 -0.00011 -0.00000 0.00006 0.00006 1.90862 A9 1.75932 -0.00001 0.00001 -0.00008 -0.00007 1.75925 A10 2.05299 -0.00008 -0.00000 -0.00021 -0.00021 2.05278 A11 1.90204 0.00011 -0.00000 0.00025 0.00025 1.90229 A12 1.84058 0.00001 0.00000 0.00012 0.00013 1.84070 A13 1.93100 -0.00133 -0.00001 -0.00001 -0.00001 1.93099 A14 1.87716 0.00143 0.00001 -0.00013 -0.00012 1.87704 A15 1.84693 -0.00004 0.00000 -0.00002 -0.00002 1.84692 A16 1.90777 -0.00001 -0.00000 -0.00006 -0.00006 1.90771 A17 1.95101 0.00000 -0.00000 0.00005 0.00005 1.95107 A18 1.95864 -0.00002 0.00000 -0.00017 -0.00017 1.95847 A19 1.88461 0.00001 0.00000 0.00011 0.00011 1.88472 A20 1.87444 0.00001 -0.00000 0.00003 0.00003 1.87447 A21 1.88438 0.00001 -0.00000 0.00005 0.00005 1.88443 A22 2.11251 -0.00001 -0.00000 -0.00006 -0.00006 2.11245 A23 2.08567 0.00001 0.00000 0.00005 0.00005 2.08572 A24 2.08500 0.00000 0.00000 0.00000 0.00000 2.08501 A25 2.09352 0.00001 0.00000 0.00003 0.00003 2.09354 A26 2.09042 -0.00001 -0.00000 -0.00004 -0.00004 2.09038 A27 2.09920 0.00000 0.00000 0.00001 0.00001 2.09921 A28 2.08574 0.00000 0.00000 0.00002 0.00002 2.08576 A29 2.09930 0.00000 0.00000 0.00002 0.00002 2.09932 A30 2.09810 -0.00001 -0.00000 -0.00004 -0.00004 2.09805 A31 2.10223 -0.00001 -0.00000 -0.00005 -0.00005 2.10218 A32 2.09416 0.00000 -0.00000 -0.00001 -0.00001 2.09415 A33 2.08677 0.00001 0.00000 0.00006 0.00006 2.08683 A34 2.10510 0.00001 0.00000 0.00003 0.00003 2.10513 A35 2.08921 -0.00000 0.00000 -0.00004 -0.00004 2.08916 A36 2.08856 -0.00001 -0.00000 0.00001 0.00001 2.08857 D1 1.81292 -0.00092 0.00001 -0.00020 -0.00019 1.81274 D2 -2.29323 0.00045 0.00002 -0.00023 -0.00022 -2.29345 D3 -0.38122 0.00047 0.00002 -0.00025 -0.00023 -0.38144 D4 -1.29391 -0.00092 0.00000 -0.00023 -0.00022 -1.29413 D5 0.88312 0.00045 0.00002 -0.00026 -0.00025 0.88287 D6 2.79513 0.00047 0.00002 -0.00028 -0.00026 2.79487 D7 -3.09464 -0.00000 -0.00001 -0.00011 -0.00011 -3.09475 D8 0.04958 0.00000 -0.00000 0.00008 0.00007 0.04965 D9 0.01399 -0.00000 -0.00000 -0.00008 -0.00008 0.01391 D10 -3.12497 0.00000 0.00000 0.00011 0.00011 -3.12487 D11 3.09710 -0.00000 0.00000 -0.00012 -0.00012 3.09698 D12 -0.07178 0.00000 0.00000 0.00002 0.00002 -0.07176 D13 -0.00960 -0.00000 -0.00000 -0.00015 -0.00015 -0.00975 D14 3.10471 0.00000 0.00000 -0.00001 -0.00001 3.10469 D15 0.41888 0.00371 0.00000 0.00000 0.00000 0.41888 D16 2.63405 0.00189 -0.00001 0.00005 0.00003 2.63409 D17 -1.67310 0.00191 -0.00001 0.00020 0.00019 -1.67291 D18 -1.76059 0.00173 -0.00001 0.00002 0.00001 -1.76058 D19 0.45458 -0.00009 -0.00002 0.00007 0.00004 0.45462 D20 2.43061 -0.00007 -0.00002 0.00022 0.00019 2.43081 D21 2.61519 0.00172 -0.00002 0.00007 0.00005 2.61524 D22 -1.45282 -0.00009 -0.00003 0.00012 0.00009 -1.45274 D23 0.52321 -0.00008 -0.00003 0.00027 0.00024 0.52345 D24 -3.08845 -0.00074 0.00002 0.00024 0.00025 -3.08820 D25 -1.00297 -0.00073 0.00002 0.00036 0.00038 -1.00260 D26 1.11716 -0.00073 0.00002 0.00034 0.00036 1.11752 D27 0.99365 0.00040 0.00003 0.00007 0.00009 0.99375 D28 3.07913 0.00040 0.00003 0.00019 0.00022 3.07935 D29 -1.08392 0.00040 0.00003 0.00017 0.00020 -1.08372 D30 -1.01578 0.00033 0.00003 0.00016 0.00019 -1.01559 D31 1.06970 0.00034 0.00003 0.00029 0.00032 1.07001 D32 -3.09335 0.00034 0.00003 0.00027 0.00030 -3.09305 D33 -0.00837 0.00001 0.00001 0.00033 0.00033 -0.00804 D34 -3.13927 0.00000 0.00000 0.00007 0.00008 -3.13919 D35 3.13060 0.00000 0.00000 0.00014 0.00014 3.13074 D36 -0.00030 -0.00000 -0.00000 -0.00011 -0.00011 -0.00041 D37 -0.00187 -0.00001 -0.00000 -0.00034 -0.00035 -0.00222 D38 -3.13254 -0.00000 -0.00000 -0.00010 -0.00010 -3.13264 D39 3.12897 -0.00000 -0.00000 -0.00009 -0.00009 3.12888 D40 -0.00170 0.00000 0.00000 0.00015 0.00015 -0.00154 D41 0.00620 0.00000 0.00000 0.00011 0.00012 0.00632 D42 -3.12785 0.00000 0.00000 0.00019 0.00019 -3.12765 D43 3.13687 -0.00000 -0.00000 -0.00012 -0.00013 3.13675 D44 0.00282 -0.00000 -0.00000 -0.00005 -0.00005 0.00277 D45 -0.00037 0.00000 0.00000 0.00013 0.00014 -0.00023 D46 -3.11468 -0.00000 0.00000 -0.00000 -0.00000 -3.11469 D47 3.13371 0.00000 0.00000 0.00006 0.00006 3.13377 D48 0.01940 -0.00000 -0.00000 -0.00008 -0.00008 0.01932 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001345 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-6.492318D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5047 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3969 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3972 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5455 -DE/DX = -0.0001 ! ! R5 R(2,20) 2.0346 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0853 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5276 -DE/DX = 0.0001 ! ! R8 R(3,18) 1.0896 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0971 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0923 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0903 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0919 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3919 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0848 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3888 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3929 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3881 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0821 -DE/DX = 0.0 ! ! A1 A(2,1,8) 118.0251 -DE/DX = 0.0 ! ! A2 A(2,1,12) 123.5045 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.4415 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.6524 -DE/DX = -0.0001 ! ! A5 A(1,2,20) 109.1918 -DE/DX = 0.0014 ! ! A6 A(1,2,21) 109.6052 -DE/DX = -0.0013 ! ! A7 A(3,2,20) 108.9099 -DE/DX = 0.0001 ! ! A8 A(3,2,21) 109.3524 -DE/DX = -0.0001 ! ! A9 A(20,2,21) 100.8019 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.6276 -DE/DX = -0.0001 ! ! A11 A(2,3,18) 108.9789 -DE/DX = 0.0001 ! ! A12 A(2,3,19) 105.4573 -DE/DX = 0.0 ! ! A13 A(4,3,18) 110.6381 -DE/DX = -0.0013 ! ! A14 A(4,3,19) 107.5531 -DE/DX = 0.0014 ! ! A15 A(18,3,19) 105.8215 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.307 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.7848 -DE/DX = 0.0 ! ! A18 A(3,4,7) 112.2219 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.9802 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.3976 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.9671 -DE/DX = 0.0 ! ! A22 A(1,8,9) 121.0379 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.5001 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.4618 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.9496 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.772 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.2756 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.504 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.281 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.212 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.449 -DE/DX = 0.0 ! ! A32 A(10,11,14) 119.9867 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.5629 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6134 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.7028 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.6655 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 103.8729 -DE/DX = -0.0009 ! ! D2 D(8,1,2,20) -131.3925 -DE/DX = 0.0004 ! ! D3 D(8,1,2,21) -21.8422 -DE/DX = 0.0005 ! ! D4 D(12,1,2,3) -74.1357 -DE/DX = -0.0009 ! ! D5 D(12,1,2,20) 50.5989 -DE/DX = 0.0004 ! ! D6 D(12,1,2,21) 160.1492 -DE/DX = 0.0005 ! ! D7 D(2,1,8,9) -177.3097 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 2.8406 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.8018 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.0478 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 177.4508 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -4.1126 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.55 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 177.8866 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 24.0002 -DE/DX = 0.0037 ! ! D16 D(1,2,3,18) 150.9202 -DE/DX = 0.0019 ! ! D17 D(1,2,3,19) -95.8616 -DE/DX = 0.0019 ! ! D18 D(20,2,3,4) -100.8745 -DE/DX = 0.0017 ! ! D19 D(20,2,3,18) 26.0455 -DE/DX = -0.0001 ! ! D20 D(20,2,3,19) 139.2638 -DE/DX = -0.0001 ! ! D21 D(21,2,3,4) 149.8393 -DE/DX = 0.0017 ! ! D22 D(21,2,3,18) -83.2407 -DE/DX = -0.0001 ! ! D23 D(21,2,3,19) 29.9776 -DE/DX = -0.0001 ! ! D24 D(2,3,4,5) -176.9551 -DE/DX = -0.0007 ! ! D25 D(2,3,4,6) -57.4662 -DE/DX = -0.0007 ! ! D26 D(2,3,4,7) 64.0087 -DE/DX = -0.0007 ! ! D27 D(18,3,4,5) 56.9321 -DE/DX = 0.0004 ! ! D28 D(18,3,4,6) 176.421 -DE/DX = 0.0004 ! ! D29 D(18,3,4,7) -62.1041 -DE/DX = 0.0004 ! ! D30 D(19,3,4,5) -58.1997 -DE/DX = 0.0003 ! ! D31 D(19,3,4,6) 61.2892 -DE/DX = 0.0003 ! ! D32 D(19,3,4,7) -177.2359 -DE/DX = 0.0003 ! ! D33 D(1,8,9,10) -0.4796 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) -179.8668 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.37 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.0171 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.1073 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.4811 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.2767 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) -0.0971 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.3555 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.2124 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.7297 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.1618 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) -0.0211 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.4583 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.5485 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 1.1114 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01537644 RMS(Int)= 0.00824741 Iteration 2 RMS(Cart)= 0.00020986 RMS(Int)= 0.00824649 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00824649 Iteration 1 RMS(Cart)= 0.01004069 RMS(Int)= 0.00536971 Iteration 2 RMS(Cart)= 0.00655086 RMS(Int)= 0.00594828 Iteration 3 RMS(Cart)= 0.00427050 RMS(Int)= 0.00683285 Iteration 4 RMS(Cart)= 0.00278264 RMS(Int)= 0.00755215 Iteration 5 RMS(Cart)= 0.00181266 RMS(Int)= 0.00806460 Iteration 6 RMS(Cart)= 0.00118060 RMS(Int)= 0.00841338 Iteration 7 RMS(Cart)= 0.00076886 RMS(Int)= 0.00864608 Iteration 8 RMS(Cart)= 0.00050068 RMS(Int)= 0.00879976 Iteration 9 RMS(Cart)= 0.00032603 RMS(Int)= 0.00890070 Iteration 10 RMS(Cart)= 0.00021230 RMS(Int)= 0.00896678 Iteration 11 RMS(Cart)= 0.00013824 RMS(Int)= 0.00900995 Iteration 12 RMS(Cart)= 0.00009001 RMS(Int)= 0.00903812 Iteration 13 RMS(Cart)= 0.00005861 RMS(Int)= 0.00905649 Iteration 14 RMS(Cart)= 0.00003816 RMS(Int)= 0.00906846 Iteration 15 RMS(Cart)= 0.00002485 RMS(Int)= 0.00907626 Iteration 16 RMS(Cart)= 0.00001618 RMS(Int)= 0.00908134 Iteration 17 RMS(Cart)= 0.00001053 RMS(Int)= 0.00908465 Iteration 18 RMS(Cart)= 0.00000686 RMS(Int)= 0.00908681 Iteration 19 RMS(Cart)= 0.00000447 RMS(Int)= 0.00908821 Iteration 20 RMS(Cart)= 0.00000291 RMS(Int)= 0.00908912 Iteration 21 RMS(Cart)= 0.00000189 RMS(Int)= 0.00908972 Iteration 22 RMS(Cart)= 0.00000123 RMS(Int)= 0.00909011 Iteration 23 RMS(Cart)= 0.00000080 RMS(Int)= 0.00909036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010762 0.114118 -0.065851 2 6 0 0.026885 0.186794 1.436632 3 6 0 1.345628 -0.206074 2.140118 4 6 0 2.650074 0.037001 1.382598 5 1 0 3.489050 -0.317362 1.985651 6 1 0 2.670806 -0.495257 0.430945 7 1 0 2.818446 1.096819 1.179650 8 6 0 -0.653313 -0.977836 -0.654165 9 6 0 -0.677438 -1.136744 -2.036741 10 6 0 -0.064266 -0.195735 -2.853644 11 6 0 0.568956 0.903479 -2.278418 12 6 0 0.595982 1.057431 -0.899183 13 1 0 1.069644 1.928981 -0.466733 14 1 0 1.038630 1.649150 -2.908953 15 1 0 -0.086938 -0.309762 -3.930812 16 1 0 -1.183778 -1.990411 -2.471408 17 1 0 -1.143504 -1.712301 -0.024056 18 1 0 1.403920 0.305217 3.100588 19 1 0 1.244462 -1.272990 2.375333 20 35 0 -0.565988 2.014708 2.105834 21 1 0 -0.776935 -0.438199 1.812445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504711 0.000000 3 C 2.609333 1.545419 0.000000 4 C 3.030512 2.628018 1.527908 0.000000 5 H 4.079648 3.541494 2.151861 1.092304 0.000000 6 H 2.794450 2.909796 2.181971 1.090583 1.765866 7 H 3.243670 2.947371 2.188429 1.092132 1.760471 8 C 1.396906 2.488065 3.521278 4.011317 4.956211 9 C 2.427657 3.783140 4.733402 4.913440 5.848987 10 C 2.805470 4.308261 5.188986 5.036622 6.004967 11 C 2.419632 3.822182 4.621449 4.299404 5.310338 12 C 1.397291 2.556934 3.375761 3.235289 4.310704 13 H 2.149817 2.783049 3.380873 3.081781 4.112636 14 H 3.397172 4.695341 5.387878 4.859340 5.816260 15 H 3.888881 5.391565 6.238524 5.986969 6.913196 16 H 3.404660 4.634512 5.554091 5.801912 6.670816 17 H 2.149571 2.666455 3.626037 4.407943 5.238829 18 H 3.473353 2.163099 1.089642 2.139236 2.445088 19 H 3.075555 2.120052 1.097210 2.162717 2.470476 20 Br 2.938832 2.034847 2.930414 3.844146 4.679352 21 H 2.102396 1.085347 2.160213 3.486398 4.271209 6 7 8 9 10 6 H 0.000000 7 H 1.765520 0.000000 8 C 3.529888 4.440741 0.000000 9 C 4.208529 5.249303 1.391887 0.000000 10 C 4.284724 5.123298 2.407564 1.388815 0.000000 11 C 3.703361 4.129869 2.769745 2.403002 1.392885 12 C 2.912898 3.043426 2.400642 2.780296 2.413767 13 H 3.040802 2.541924 3.384272 3.862110 3.390799 14 H 4.291550 4.493271 3.853284 3.386274 2.150126 15 H 5.163766 6.044546 3.391683 2.149440 1.083423 16 H 5.051431 6.235303 2.146875 1.083541 2.149482 17 H 4.029539 5.003709 1.084788 2.144618 3.386930 18 H 3.061495 2.513468 4.469519 5.727430 6.153000 19 H 2.533766 3.085948 3.586994 4.814422 5.496858 20 Br 4.425157 3.626945 4.071921 5.206247 5.452908 21 H 3.714662 3.960236 2.527975 3.913324 4.726423 11 12 13 14 15 11 C 0.000000 12 C 1.388064 0.000000 13 H 2.141155 1.082113 0.000000 14 H 1.083602 2.141319 2.458395 0.000000 15 H 2.152337 3.395051 4.283630 2.479604 0.000000 16 H 3.388794 3.863778 4.945530 4.286834 2.481431 17 H 3.854475 3.385716 4.284031 4.937985 4.283245 18 H 5.476202 4.149308 3.933717 6.168807 7.213975 19 H 5.181769 4.071098 4.284918 6.041933 6.516739 20 Br 4.663110 3.361054 3.049712 5.277928 6.486427 21 H 4.510730 3.387438 3.769356 5.472194 5.785982 16 17 18 19 20 16 H 0.000000 17 H 2.463432 0.000000 18 H 6.558447 4.508120 0.000000 19 H 5.468267 3.413567 1.744179 0.000000 20 Br 6.113410 4.331345 2.791493 3.762887 0.000000 21 H 4.574525 2.265048 2.639717 2.258266 2.479381 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5023522 0.5700907 0.5050075 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 744.7098767884 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.20D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.007104 0.000323 0.026557 Rot= 0.999993 -0.001832 -0.002935 0.001140 Ang= -0.42 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82961861 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000406763 0.000265942 -0.000039296 2 6 -0.000499425 0.001781649 0.001359458 3 6 -0.000474908 -0.001251985 -0.000496832 4 6 -0.000275310 -0.000341065 -0.000311993 5 1 0.000063971 0.000021591 -0.000135449 6 1 0.000534982 0.000075808 -0.000120528 7 1 -0.000754627 -0.000011488 0.000398764 8 6 -0.000144586 -0.000014939 -0.000001947 9 6 0.000115511 -0.000057761 0.000251504 10 6 0.000113837 0.000196043 0.000053531 11 6 0.000007265 0.000133134 -0.000304757 12 6 -0.000269357 -0.000005254 0.000121255 13 1 0.000082614 0.000094765 0.000180522 14 1 -0.000010874 -0.000016298 -0.000043312 15 1 0.000005630 0.000002171 0.000008367 16 1 0.000016836 0.000001604 0.000033957 17 1 -0.000053296 -0.000005902 -0.000016100 18 1 -0.002669894 -0.000753282 0.001105204 19 1 0.002553899 0.000038220 -0.001888166 20 35 0.001065110 -0.000936608 -0.003085125 21 1 0.000185859 0.000783656 0.002930944 ------------------------------------------------------------------- Cartesian Forces: Max 0.003085125 RMS 0.000882641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002642860 RMS 0.000789088 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 6 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00301 0.00468 0.01185 0.01869 0.02154 Eigenvalues --- 0.02177 0.02201 0.02214 0.02228 0.02236 Eigenvalues --- 0.02335 0.02631 0.03791 0.04864 0.05266 Eigenvalues --- 0.05665 0.05723 0.08941 0.10902 0.11403 Eigenvalues --- 0.12928 0.15056 0.15638 0.15959 0.15990 Eigenvalues --- 0.16006 0.16033 0.16266 0.16482 0.18453 Eigenvalues --- 0.21853 0.22026 0.22439 0.23312 0.23775 Eigenvalues --- 0.26205 0.28648 0.32644 0.33447 0.33929 Eigenvalues --- 0.34579 0.34693 0.34973 0.35071 0.35086 Eigenvalues --- 0.35476 0.35572 0.35583 0.35586 0.35916 Eigenvalues --- 0.38443 0.42643 0.42767 0.46663 0.47068 Eigenvalues --- 0.474751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.24008555D-03 EMin= 3.00804844D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02563103 RMS(Int)= 0.00060949 Iteration 2 RMS(Cart)= 0.00078753 RMS(Int)= 0.00014583 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00014583 Iteration 1 RMS(Cart)= 0.00000652 RMS(Int)= 0.00000344 Iteration 2 RMS(Cart)= 0.00000424 RMS(Int)= 0.00000381 Iteration 3 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000438 Iteration 4 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000484 Iteration 5 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000517 Iteration 6 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84349 -0.00028 0.00000 0.00046 0.00046 2.84395 R2 2.63977 -0.00013 0.00000 -0.00037 -0.00037 2.63941 R3 2.64050 -0.00001 0.00000 0.00052 0.00052 2.64102 R4 2.92042 -0.00097 0.00000 -0.00941 -0.00941 2.91101 R5 3.84530 -0.00217 0.00000 0.00046 0.00046 3.84576 R6 2.05101 0.00043 0.00000 0.00052 0.00052 2.05153 R7 2.88733 -0.00032 0.00000 0.00023 0.00023 2.88756 R8 2.05912 0.00048 0.00000 0.00068 0.00068 2.05980 R9 2.07343 -0.00068 0.00000 0.00112 0.00112 2.07454 R10 2.06415 -0.00003 0.00000 -0.00038 -0.00038 2.06377 R11 2.06090 0.00008 0.00000 -0.00062 -0.00062 2.06029 R12 2.06383 -0.00020 0.00000 -0.00033 -0.00033 2.06350 R13 2.63029 -0.00015 0.00000 0.00008 0.00008 2.63036 R14 2.04995 0.00002 0.00000 0.00018 0.00018 2.05013 R15 2.62448 0.00024 0.00000 0.00008 0.00008 2.62456 R16 2.04760 -0.00002 0.00000 -0.00009 -0.00009 2.04751 R17 2.63217 -0.00012 0.00000 -0.00003 -0.00003 2.63214 R18 2.04737 -0.00001 0.00000 -0.00001 -0.00001 2.04736 R19 2.62306 0.00012 0.00000 -0.00034 -0.00034 2.62272 R20 2.04771 0.00001 0.00000 0.00004 0.00004 2.04775 R21 2.04490 0.00018 0.00000 -0.00018 -0.00018 2.04472 A1 2.05986 0.00037 0.00000 -0.00115 -0.00115 2.05871 A2 2.15560 -0.00056 0.00000 0.00108 0.00108 2.15668 A3 2.06722 0.00019 0.00000 0.00007 0.00007 2.06729 A4 2.05286 -0.00058 0.00000 -0.00285 -0.00331 2.04955 A5 1.94387 -0.00264 0.00000 -0.03469 -0.03484 1.90903 A6 1.87487 0.00206 0.00000 0.03970 0.03975 1.91461 A7 1.90422 0.00238 0.00000 -0.00446 -0.00498 1.89924 A8 1.90495 -0.00141 0.00000 0.00232 0.00199 1.90694 A9 1.75954 0.00032 0.00000 0.00265 0.00305 1.76259 A10 2.05149 -0.00071 0.00000 0.00083 0.00048 2.05196 A11 1.90457 -0.00157 0.00000 -0.00439 -0.00481 1.89976 A12 1.84014 0.00188 0.00000 -0.00030 -0.00068 1.83946 A13 1.89304 0.00179 0.00000 0.03897 0.03906 1.93209 A14 1.91739 -0.00138 0.00000 -0.03832 -0.03827 1.87912 A15 1.84652 -0.00000 0.00000 0.00166 0.00207 1.84859 A16 1.90754 0.00028 0.00000 0.00092 0.00092 1.90845 A17 1.95111 0.00100 0.00000 0.00024 0.00024 1.95135 A18 1.95858 -0.00142 0.00000 -0.00340 -0.00340 1.95518 A19 1.88476 -0.00042 0.00000 0.00052 0.00052 1.88528 A20 1.87444 0.00038 0.00000 -0.00002 -0.00003 1.87442 A21 1.88444 0.00019 0.00000 0.00186 0.00186 1.88630 A22 2.11245 -0.00023 0.00000 -0.00028 -0.00028 2.11217 A23 2.08573 0.00015 0.00000 0.00029 0.00029 2.08602 A24 2.08500 0.00008 0.00000 -0.00002 -0.00002 2.08498 A25 2.09354 0.00012 0.00000 0.00020 0.00020 2.09374 A26 2.09038 -0.00009 0.00000 -0.00024 -0.00024 2.09013 A27 2.09922 -0.00003 0.00000 0.00006 0.00006 2.09928 A28 2.08577 0.00009 0.00000 0.00009 0.00009 2.08586 A29 2.09931 -0.00004 0.00000 0.00010 0.00010 2.09941 A30 2.09805 -0.00005 0.00000 -0.00021 -0.00021 2.09784 A31 2.10218 -0.00024 0.00000 -0.00027 -0.00027 2.10191 A32 2.09416 0.00007 0.00000 -0.00001 -0.00001 2.09415 A33 2.08682 0.00017 0.00000 0.00028 0.00028 2.08710 A34 2.10513 0.00007 0.00000 0.00019 0.00019 2.10532 A35 2.08917 -0.00015 0.00000 -0.00016 -0.00016 2.08901 A36 2.08857 0.00008 0.00000 0.00000 0.00000 2.08857 D1 1.78689 -0.00039 0.00000 0.01603 0.01599 1.80287 D2 -2.28018 -0.00001 0.00000 -0.02584 -0.02548 -2.30566 D3 -0.36884 0.00021 0.00000 -0.01818 -0.01850 -0.38734 D4 -1.31998 -0.00044 0.00000 0.01619 0.01615 -1.30383 D5 0.89614 -0.00007 0.00000 -0.02567 -0.02531 0.87082 D6 2.80747 0.00015 0.00000 -0.01802 -0.01833 2.78914 D7 -3.09475 0.00005 0.00000 -0.00070 -0.00070 -3.09546 D8 0.04965 -0.00000 0.00000 0.00090 0.00090 0.05055 D9 0.01391 0.00009 0.00000 -0.00084 -0.00084 0.01307 D10 -3.12487 0.00004 0.00000 0.00076 0.00076 -3.12410 D11 3.09698 0.00003 0.00000 -0.00108 -0.00108 3.09591 D12 -0.07176 0.00004 0.00000 0.00027 0.00027 -0.07148 D13 -0.00975 -0.00003 0.00000 -0.00089 -0.00089 -0.01064 D14 3.10469 -0.00002 0.00000 0.00046 0.00046 3.10516 D15 0.52360 -0.00026 0.00000 0.00000 0.00001 0.52360 D16 2.68740 0.00028 0.00000 0.05005 0.04999 2.73739 D17 -1.61931 0.00051 0.00000 0.04984 0.04988 -1.56943 D18 -1.71157 0.00175 0.00000 0.05561 0.05563 -1.65594 D19 0.45224 0.00229 0.00000 0.10567 0.10561 0.55784 D20 2.42871 0.00251 0.00000 0.10546 0.10550 2.53422 D21 2.66406 0.00090 0.00000 0.05357 0.05355 2.71761 D22 -1.45532 0.00144 0.00000 0.10362 0.10353 -1.35179 D23 0.52115 0.00167 0.00000 0.10341 0.10343 0.62458 D24 -3.10888 -0.00087 0.00000 0.01259 0.01262 -3.09626 D25 -1.02331 -0.00058 0.00000 0.01400 0.01403 -1.00928 D26 1.09693 -0.00064 0.00000 0.01415 0.01417 1.11110 D27 1.00472 0.00027 0.00000 -0.01554 -0.01580 0.98892 D28 3.09029 0.00056 0.00000 -0.01413 -0.01439 3.07590 D29 -1.07266 0.00050 0.00000 -0.01399 -0.01425 -1.08691 D30 -1.00587 0.00002 0.00000 -0.01854 -0.01831 -1.02418 D31 1.07970 0.00031 0.00000 -0.01714 -0.01690 1.06279 D32 -3.08325 0.00025 0.00000 -0.01699 -0.01676 -3.10001 D33 -0.00804 -0.00008 0.00000 0.00248 0.00248 -0.00556 D34 -3.13919 -0.00005 0.00000 0.00074 0.00074 -3.13846 D35 3.13074 -0.00003 0.00000 0.00088 0.00088 3.13162 D36 -0.00041 -0.00000 0.00000 -0.00086 -0.00086 -0.00128 D37 -0.00222 0.00002 0.00000 -0.00238 -0.00238 -0.00460 D38 -3.13264 0.00003 0.00000 -0.00064 -0.00064 -3.13328 D39 3.12888 -0.00001 0.00000 -0.00062 -0.00062 3.12826 D40 -0.00154 -0.00001 0.00000 0.00112 0.00112 -0.00042 D41 0.00632 0.00004 0.00000 0.00067 0.00067 0.00699 D42 -3.12765 0.00001 0.00000 0.00136 0.00136 -3.12630 D43 3.13675 0.00003 0.00000 -0.00106 -0.00106 3.13569 D44 0.00277 -0.00000 0.00000 -0.00038 -0.00038 0.00239 D45 -0.00023 -0.00003 0.00000 0.00097 0.00097 0.00074 D46 -3.11469 -0.00004 0.00000 -0.00038 -0.00038 -3.11507 D47 3.13377 0.00000 0.00000 0.00029 0.00029 3.13406 D48 0.01932 -0.00001 0.00000 -0.00106 -0.00106 0.01826 Item Value Threshold Converged? Maximum Force 0.002549 0.000450 NO RMS Force 0.000792 0.000300 NO Maximum Displacement 0.110224 0.001800 NO RMS Displacement 0.025753 0.001200 NO Predicted change in Energy=-6.592892D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012056 0.105518 -0.060764 2 6 0 0.023212 0.173078 1.442259 3 6 0 1.343538 -0.206893 2.138902 4 6 0 2.644024 0.054255 1.380339 5 1 0 3.487457 -0.304890 1.973906 6 1 0 2.663377 -0.461757 0.420123 7 1 0 2.804052 1.118628 1.196291 8 6 0 -0.658680 -0.982035 -0.652300 9 6 0 -0.682342 -1.136868 -2.035388 10 6 0 -0.062107 -0.197751 -2.849200 11 6 0 0.575397 0.897231 -2.270685 12 6 0 0.600205 1.048179 -0.891257 13 1 0 1.077511 1.916222 -0.456006 14 1 0 1.049500 1.642051 -2.898948 15 1 0 -0.083903 -0.308978 -3.926672 16 1 0 -1.192509 -1.986844 -2.472688 17 1 0 -1.153764 -1.715531 -0.024733 18 1 0 1.370372 0.262064 3.122498 19 1 0 1.275938 -1.287175 2.322174 20 35 0 -0.525634 2.036953 2.047506 21 1 0 -0.784029 -0.424429 1.854471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504955 0.000000 3 C 2.602647 1.540439 0.000000 4 C 3.022279 2.624235 1.528032 0.000000 5 H 4.068772 3.537244 2.152490 1.092102 0.000000 6 H 2.776868 2.901422 2.182002 1.090256 1.765774 7 H 3.246082 2.947479 2.186006 1.091957 1.760151 8 C 1.396713 2.487256 3.521439 4.014147 4.954385 9 C 2.427332 3.782564 4.732203 4.914334 5.844129 10 C 2.805326 4.308297 5.182383 5.027490 5.989427 11 C 2.419847 3.822991 4.610162 4.280164 5.285995 12 C 1.397566 2.558128 3.362978 3.213290 4.286745 13 H 2.149889 2.784512 3.363323 3.048450 4.079909 14 H 3.397517 4.696512 5.374476 4.834863 5.786097 15 H 3.888729 5.391593 6.232111 5.978118 6.897206 16 H 3.404236 4.633579 5.555765 5.807830 6.671075 17 H 2.149655 2.665368 3.632331 4.419227 5.246465 18 H 3.474014 2.155449 1.090001 2.168062 2.474419 19 H 3.045803 2.115635 1.097800 2.134982 2.444788 20 Br 2.904997 2.035088 2.921815 3.797754 4.646993 21 H 2.131880 1.085620 2.157490 3.493635 4.274826 6 7 8 9 10 6 H 0.000000 7 H 1.766308 0.000000 8 C 3.529425 4.452032 0.000000 9 C 4.204657 5.261744 1.391928 0.000000 10 C 4.264556 5.129691 2.407773 1.388856 0.000000 11 C 3.667009 4.127450 2.770155 2.403088 1.392867 12 C 2.873378 3.036407 2.400762 2.779998 2.413409 13 H 2.989542 2.519363 3.384196 3.861720 3.390426 14 H 4.248157 4.485912 3.853716 3.386355 2.150120 15 H 5.144464 6.051702 3.391885 2.149532 1.083417 16 H 5.055897 6.251229 2.146724 1.083495 2.149517 17 H 4.042328 5.018732 1.084881 2.144720 3.387180 18 H 3.081981 2.549394 4.462504 5.724896 6.158296 19 H 2.494814 3.064413 3.561370 4.779728 5.451635 20 Br 4.365972 3.557344 4.052276 5.173752 5.402452 21 H 3.734080 3.960877 2.571097 3.955870 4.764145 11 12 13 14 15 11 C 0.000000 12 C 1.387884 0.000000 13 H 2.140916 1.082018 0.000000 14 H 1.083625 2.141348 2.458438 0.000000 15 H 2.152188 3.394646 4.283214 2.479382 0.000000 16 H 3.388833 3.863432 4.945090 4.286861 2.481594 17 H 3.854975 3.386054 4.284182 4.938506 4.283471 18 H 5.488337 4.161894 3.953189 6.185882 7.220236 19 H 5.133881 4.029470 4.244928 5.990972 6.469476 20 Br 4.599783 3.298714 2.975268 5.206188 6.433454 21 H 4.540015 3.409355 3.779191 5.497923 5.824528 16 17 18 19 20 16 H 0.000000 17 H 2.463249 0.000000 18 H 6.552256 4.493018 0.000000 19 H 5.438149 3.405131 1.746304 0.000000 20 Br 6.088334 4.332420 2.810814 3.790901 0.000000 21 H 4.618690 2.309774 2.592414 2.281784 2.482425 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5050918 0.5785503 0.5130621 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 747.5761658119 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.19D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.012737 0.005702 -0.023475 Rot= 0.999978 0.004380 0.000213 0.004920 Ang= 0.76 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83025597 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001364999 -0.003820322 0.000202503 2 6 0.001723031 0.007802362 0.000295659 3 6 -0.000188687 -0.007524048 -0.002534559 4 6 -0.000021741 0.003792098 0.002092526 5 1 0.000076952 -0.000016723 -0.000010535 6 1 0.000017535 -0.000041203 0.000141004 7 1 0.000020444 0.000101178 -0.000065056 8 6 -0.000190233 0.000010364 -0.000174072 9 6 0.000217890 -0.000142398 0.000026424 10 6 -0.000168080 0.000085760 -0.000016320 11 6 -0.000076930 -0.000109626 -0.000141709 12 6 -0.000012968 -0.000061656 0.000337294 13 1 -0.000032666 -0.000000017 -0.000014387 14 1 0.000016020 -0.000023177 0.000034659 15 1 0.000002518 -0.000035268 -0.000000978 16 1 -0.000014026 -0.000007478 -0.000031497 17 1 0.000031616 0.000042010 -0.000037554 18 1 -0.000034111 -0.000083638 0.000040999 19 1 0.000022552 0.000055824 -0.000084508 20 35 0.000062168 -0.000206338 -0.000078172 21 1 -0.000086285 0.000182294 0.000018279 ------------------------------------------------------------------- Cartesian Forces: Max 0.007802362 RMS 0.001607305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003849609 RMS 0.000649154 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 6 out of 61 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= -6.37D-04 DEPred=-6.59D-04 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-01 DXNew= 1.4733D+00 7.6633D-01 Trust test= 9.67D-01 RLast= 2.55D-01 DXMaxT set to 8.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00300 0.00466 0.01259 0.01871 0.02153 Eigenvalues --- 0.02177 0.02201 0.02214 0.02228 0.02236 Eigenvalues --- 0.02336 0.02632 0.03784 0.04819 0.05331 Eigenvalues --- 0.05679 0.05782 0.08960 0.10777 0.11425 Eigenvalues --- 0.12877 0.15068 0.15640 0.15958 0.15990 Eigenvalues --- 0.16007 0.16032 0.16263 0.16487 0.18340 Eigenvalues --- 0.21827 0.22026 0.22410 0.23322 0.23789 Eigenvalues --- 0.26173 0.28642 0.32973 0.33447 0.33923 Eigenvalues --- 0.34577 0.34681 0.34966 0.35072 0.35109 Eigenvalues --- 0.35476 0.35572 0.35585 0.35588 0.35918 Eigenvalues --- 0.38441 0.42643 0.42767 0.46663 0.47081 Eigenvalues --- 0.474751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.05976243D-05 EMin= 2.99925120D-03 Quartic linear search produced a step of 0.01513. Iteration 1 RMS(Cart)= 0.00430184 RMS(Int)= 0.00001287 Iteration 2 RMS(Cart)= 0.00001415 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84395 0.00003 0.00001 0.00002 0.00003 2.84398 R2 2.63941 0.00019 -0.00001 0.00081 0.00081 2.64021 R3 2.64102 -0.00024 0.00001 -0.00091 -0.00090 2.64012 R4 2.91101 0.00063 -0.00014 0.00227 0.00213 2.91314 R5 3.84576 -0.00023 0.00001 -0.00090 -0.00089 3.84487 R6 2.05153 -0.00003 0.00001 -0.00011 -0.00011 2.05142 R7 2.88756 -0.00033 0.00000 -0.00159 -0.00159 2.88597 R8 2.05980 0.00000 0.00001 -0.00009 -0.00008 2.05972 R9 2.07454 -0.00007 0.00002 -0.00010 -0.00009 2.07446 R10 2.06377 0.00006 -0.00001 0.00017 0.00017 2.06394 R11 2.06029 -0.00010 -0.00001 -0.00020 -0.00021 2.06008 R12 2.06350 0.00011 -0.00000 0.00035 0.00035 2.06385 R13 2.63036 -0.00004 0.00000 -0.00043 -0.00043 2.62993 R14 2.05013 -0.00006 0.00000 -0.00017 -0.00016 2.04996 R15 2.62456 -0.00010 0.00000 0.00013 0.00013 2.62469 R16 2.04751 0.00003 -0.00000 0.00006 0.00006 2.04757 R17 2.63214 0.00000 -0.00000 -0.00033 -0.00033 2.63181 R18 2.04736 0.00000 -0.00000 0.00000 0.00000 2.04736 R19 2.62272 0.00019 -0.00001 0.00073 0.00073 2.62345 R20 2.04775 -0.00003 0.00000 -0.00007 -0.00007 2.04769 R21 2.04472 -0.00002 -0.00000 -0.00002 -0.00002 2.04470 A1 2.05871 -0.00000 -0.00002 -0.00038 -0.00039 2.05831 A2 2.15668 0.00005 0.00002 0.00058 0.00060 2.15727 A3 2.06729 -0.00005 0.00000 -0.00023 -0.00023 2.06706 A4 2.04955 0.00052 -0.00005 0.00151 0.00145 2.05100 A5 1.90903 0.00124 -0.00053 -0.00039 -0.00092 1.90811 A6 1.91461 -0.00160 0.00060 -0.00026 0.00034 1.91495 A7 1.89924 -0.00003 -0.00008 -0.00087 -0.00095 1.89829 A8 1.90694 -0.00020 0.00003 0.00068 0.00071 1.90765 A9 1.76259 0.00001 0.00005 -0.00107 -0.00101 1.76157 A10 2.05196 0.00053 0.00001 0.00171 0.00171 2.05367 A11 1.89976 -0.00012 -0.00007 -0.00065 -0.00073 1.89903 A12 1.83946 -0.00015 -0.00001 -0.00058 -0.00059 1.83887 A13 1.93209 -0.00154 0.00059 0.00052 0.00111 1.93320 A14 1.87912 0.00132 -0.00058 -0.00094 -0.00152 1.87760 A15 1.84859 0.00004 0.00003 -0.00031 -0.00028 1.84832 A16 1.90845 0.00007 0.00001 0.00050 0.00052 1.90897 A17 1.95135 -0.00006 0.00000 -0.00096 -0.00095 1.95040 A18 1.95518 0.00005 -0.00005 0.00079 0.00073 1.95591 A19 1.88528 -0.00005 0.00001 -0.00059 -0.00058 1.88470 A20 1.87442 -0.00003 -0.00000 0.00015 0.00015 1.87456 A21 1.88630 0.00002 0.00003 0.00010 0.00013 1.88642 A22 2.11217 0.00011 -0.00000 0.00048 0.00047 2.11264 A23 2.08602 -0.00005 0.00000 -0.00036 -0.00035 2.08567 A24 2.08498 -0.00006 -0.00000 -0.00011 -0.00011 2.08487 A25 2.09374 -0.00005 0.00000 -0.00025 -0.00025 2.09349 A26 2.09013 0.00005 -0.00000 0.00030 0.00029 2.09043 A27 2.09928 0.00000 0.00000 -0.00007 -0.00007 2.09921 A28 2.08586 -0.00004 0.00000 -0.00021 -0.00021 2.08565 A29 2.09941 -0.00001 0.00000 -0.00010 -0.00010 2.09931 A30 2.09784 0.00005 -0.00000 0.00034 0.00034 2.09817 A31 2.10191 0.00010 -0.00000 0.00049 0.00049 2.10240 A32 2.09415 -0.00003 -0.00000 0.00011 0.00011 2.09425 A33 2.08710 -0.00007 0.00000 -0.00059 -0.00059 2.08651 A34 2.10532 -0.00006 0.00000 -0.00027 -0.00027 2.10505 A35 2.08901 0.00004 -0.00000 0.00043 0.00043 2.08944 A36 2.08857 0.00003 0.00000 -0.00018 -0.00018 2.08838 D1 1.80287 -0.00094 0.00024 -0.00261 -0.00237 1.80051 D2 -2.30566 0.00051 -0.00039 -0.00296 -0.00334 -2.30900 D3 -0.38734 0.00035 -0.00028 -0.00455 -0.00483 -0.39218 D4 -1.30383 -0.00094 0.00024 -0.00165 -0.00140 -1.30523 D5 0.87082 0.00051 -0.00038 -0.00200 -0.00238 0.86845 D6 2.78914 0.00035 -0.00028 -0.00359 -0.00387 2.78527 D7 -3.09546 0.00004 -0.00001 0.00232 0.00231 -3.09315 D8 0.05055 -0.00001 0.00001 0.00013 0.00014 0.05069 D9 0.01307 0.00004 -0.00001 0.00143 0.00141 0.01449 D10 -3.12410 -0.00001 0.00001 -0.00077 -0.00075 -3.12486 D11 3.09591 0.00001 -0.00002 0.00008 0.00006 3.09597 D12 -0.07148 -0.00001 0.00000 -0.00108 -0.00108 -0.07256 D13 -0.01064 0.00001 -0.00001 0.00105 0.00104 -0.00960 D14 3.10516 -0.00001 0.00001 -0.00011 -0.00010 3.10505 D15 0.52360 0.00385 0.00000 0.00000 -0.00000 0.52360 D16 2.73739 0.00202 0.00076 0.00153 0.00228 2.73967 D17 -1.56943 0.00195 0.00075 0.00059 0.00135 -1.56808 D18 -1.65594 0.00177 0.00084 0.00012 0.00096 -1.65498 D19 0.55784 -0.00005 0.00160 0.00165 0.00324 0.56109 D20 2.53422 -0.00013 0.00160 0.00072 0.00231 2.53653 D21 2.71761 0.00188 0.00081 0.00146 0.00227 2.71988 D22 -1.35179 0.00005 0.00157 0.00299 0.00455 -1.34724 D23 0.62458 -0.00003 0.00156 0.00205 0.00362 0.62820 D24 -3.09626 -0.00076 0.00019 -0.00843 -0.00824 -3.10449 D25 -1.00928 -0.00081 0.00021 -0.00944 -0.00922 -1.01850 D26 1.11110 -0.00080 0.00021 -0.00943 -0.00922 1.10189 D27 0.98892 0.00038 -0.00024 -0.00943 -0.00967 0.97925 D28 3.07590 0.00033 -0.00022 -0.01044 -0.01066 3.06524 D29 -1.08691 0.00034 -0.00022 -0.01043 -0.01065 -1.09756 D30 -1.02418 0.00039 -0.00028 -0.00880 -0.00907 -1.03325 D31 1.06279 0.00034 -0.00026 -0.00980 -0.01006 1.05274 D32 -3.10001 0.00035 -0.00025 -0.00980 -0.01005 -3.11006 D33 -0.00556 -0.00008 0.00004 -0.00373 -0.00369 -0.00924 D34 -3.13846 -0.00003 0.00001 -0.00098 -0.00097 -3.13942 D35 3.13162 -0.00004 0.00001 -0.00154 -0.00152 3.13010 D36 -0.00128 0.00002 -0.00001 0.00121 0.00120 -0.00008 D37 -0.00460 0.00007 -0.00004 0.00351 0.00348 -0.00112 D38 -3.13328 0.00003 -0.00001 0.00122 0.00122 -3.13206 D39 3.12826 0.00001 -0.00001 0.00075 0.00074 3.12900 D40 -0.00042 -0.00003 0.00002 -0.00154 -0.00152 -0.00194 D41 0.00699 -0.00002 0.00001 -0.00107 -0.00106 0.00593 D42 -3.12630 -0.00004 0.00002 -0.00201 -0.00199 -3.12829 D43 3.13569 0.00002 -0.00002 0.00121 0.00120 3.13688 D44 0.00239 0.00001 -0.00001 0.00028 0.00027 0.00266 D45 0.00074 -0.00002 0.00001 -0.00122 -0.00121 -0.00047 D46 -3.11507 0.00000 -0.00001 -0.00007 -0.00008 -3.11515 D47 3.13406 -0.00001 0.00000 -0.00029 -0.00028 3.13378 D48 0.01826 0.00002 -0.00002 0.00086 0.00085 0.01911 Item Value Threshold Converged? Maximum Force 0.000635 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.019036 0.001800 NO RMS Displacement 0.004302 0.001200 NO Predicted change in Energy=-5.446508D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012581 0.107257 -0.061863 2 6 0 0.023765 0.173814 1.441193 3 6 0 1.344313 -0.207475 2.139191 4 6 0 2.646149 0.051855 1.384018 5 1 0 3.488790 -0.300751 1.982768 6 1 0 2.669891 -0.471830 0.428188 7 1 0 2.804201 1.115293 1.191955 8 6 0 -0.658228 -0.981456 -0.653340 9 6 0 -0.681017 -1.137801 -2.036043 10 6 0 -0.064563 -0.196657 -2.850506 11 6 0 0.571515 0.899110 -2.272329 12 6 0 0.597967 1.050146 -0.892555 13 1 0 1.074412 1.919073 -0.458148 14 1 0 1.044306 1.644642 -2.900675 15 1 0 -0.086606 -0.308365 -3.927925 16 1 0 -1.189580 -1.988981 -2.472954 17 1 0 -1.151472 -1.715656 -0.025296 18 1 0 1.369019 0.259666 3.123659 19 1 0 1.275869 -1.287966 2.320630 20 35 0 -0.521584 2.038334 2.046028 21 1 0 -0.785003 -0.421225 1.853834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504968 0.000000 3 C 2.604776 1.541567 0.000000 4 C 3.026959 2.625840 1.527191 0.000000 5 H 4.075118 3.539055 2.152196 1.092189 0.000000 6 H 2.787678 2.906031 2.180497 1.090146 1.765384 7 H 3.243834 2.946069 2.185919 1.092140 1.760462 8 C 1.397140 2.487334 3.522420 4.017146 4.960865 9 C 2.427831 3.782621 4.732869 4.917533 5.851392 10 C 2.805636 4.308565 5.184797 5.033975 5.999808 11 C 2.419578 3.823131 4.613378 4.288452 5.296793 12 C 1.397089 2.558133 3.366025 3.220934 4.295260 13 H 2.149714 2.785189 3.367672 3.057848 4.088387 14 H 3.396971 4.696451 5.377786 4.843703 5.797247 15 H 3.889043 5.391856 6.234389 5.984517 6.907952 16 H 3.404835 4.633620 5.555741 5.809824 6.677629 17 H 2.149750 2.664934 3.631605 4.419523 5.250363 18 H 3.475572 2.155869 1.089958 2.168086 2.471665 19 H 3.046805 2.116122 1.097755 2.133080 2.446582 20 Br 2.903678 2.034617 2.921286 3.797221 4.643105 21 H 2.132094 1.085565 2.158960 3.495331 4.277434 6 7 8 9 10 6 H 0.000000 7 H 1.766448 0.000000 8 C 3.536354 4.448582 0.000000 9 C 4.212427 5.257676 1.391701 0.000000 10 C 4.278177 5.127623 2.407465 1.388927 0.000000 11 C 3.684488 4.127092 2.769463 2.402847 1.392691 12 C 2.890267 3.035934 2.400554 2.780374 2.413926 13 H 3.007917 2.522117 3.384259 3.862093 3.390716 14 H 4.266534 4.486320 3.852989 3.386195 2.149997 15 H 5.157589 6.049524 3.391565 2.149537 1.083419 16 H 5.061017 6.246468 2.146727 1.083528 2.149566 17 H 4.044202 5.014312 1.084794 2.144376 3.386819 18 H 3.081057 2.554080 4.462716 5.725215 6.160685 19 H 2.488114 3.063554 3.560783 4.778342 5.452372 20 Br 4.370794 3.555600 4.052701 5.174607 5.401861 21 H 3.737823 3.959970 2.572129 3.956695 4.764481 11 12 13 14 15 11 C 0.000000 12 C 1.388268 0.000000 13 H 2.141141 1.082009 0.000000 14 H 1.083590 2.141305 2.458080 0.000000 15 H 2.152235 3.395242 4.283549 2.479605 0.000000 16 H 3.388624 3.863842 4.945502 4.286771 2.481524 17 H 3.854198 3.385607 4.284060 4.937696 4.283098 18 H 5.491957 4.165255 3.958505 6.190007 7.222627 19 H 5.135629 4.031238 4.248210 5.992982 6.469961 20 Br 4.597924 3.296237 2.971922 5.203544 6.433064 21 H 4.539675 3.408840 3.778846 5.497229 5.824880 16 17 18 19 20 16 H 0.000000 17 H 2.463167 0.000000 18 H 6.551711 4.491179 0.000000 19 H 5.435836 3.402686 1.746052 0.000000 20 Br 6.089884 4.333542 2.810575 3.790846 0.000000 21 H 4.619809 2.311056 2.591502 2.283929 2.481081 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5043326 0.5786398 0.5129307 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 747.5543335551 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.20D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.000942 0.001316 -0.001017 Rot= 1.000000 0.000087 -0.000180 0.000370 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83026057 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001382497 -0.004352086 0.000230098 2 6 0.002088258 0.008024487 0.000453609 3 6 -0.000916799 -0.007809909 -0.002482666 4 6 0.000144023 0.004093474 0.001772236 5 1 0.000001042 -0.000005880 -0.000008635 6 1 0.000019916 0.000002621 -0.000037240 7 1 0.000032020 -0.000008487 -0.000016537 8 6 0.000079560 -0.000002949 0.000055899 9 6 -0.000069393 0.000066517 -0.000048919 10 6 0.000027983 -0.000056817 0.000014138 11 6 0.000023133 0.000019169 0.000025472 12 6 0.000027736 0.000045468 -0.000032080 13 1 0.000000048 -0.000015947 -0.000000140 14 1 -0.000009227 0.000001765 -0.000006200 15 1 0.000000035 0.000003378 -0.000000487 16 1 0.000002461 -0.000003622 0.000001604 17 1 -0.000004440 0.000000212 0.000001800 18 1 -0.000026395 0.000001222 0.000019803 19 1 -0.000067838 0.000004435 0.000009103 20 35 0.000011523 -0.000015002 0.000027191 21 1 0.000018849 0.000007953 0.000021951 ------------------------------------------------------------------- Cartesian Forces: Max 0.008024487 RMS 0.001680056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003942231 RMS 0.000652192 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 6 out of 61 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= -4.59D-06 DEPred=-5.45D-06 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 3.24D-02 DXNew= 1.4733D+00 9.7202D-02 Trust test= 8.43D-01 RLast= 3.24D-02 DXMaxT set to 8.76D-01 ITU= 1 1 0 Eigenvalues --- 0.00314 0.00464 0.01225 0.01870 0.02153 Eigenvalues --- 0.02178 0.02201 0.02214 0.02228 0.02239 Eigenvalues --- 0.02343 0.02745 0.03785 0.04815 0.05332 Eigenvalues --- 0.05660 0.05790 0.08890 0.10822 0.11527 Eigenvalues --- 0.12878 0.15062 0.15648 0.15975 0.15989 Eigenvalues --- 0.16008 0.16026 0.16259 0.16508 0.18306 Eigenvalues --- 0.21852 0.22022 0.22417 0.23366 0.23841 Eigenvalues --- 0.26260 0.28809 0.33445 0.33912 0.34079 Eigenvalues --- 0.34581 0.34668 0.34989 0.35081 0.35467 Eigenvalues --- 0.35532 0.35575 0.35585 0.35756 0.35979 Eigenvalues --- 0.38801 0.42644 0.42770 0.46659 0.47072 Eigenvalues --- 0.474601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.92843166D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86878 0.13122 Iteration 1 RMS(Cart)= 0.00096041 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84398 -0.00002 -0.00000 -0.00006 -0.00007 2.84391 R2 2.64021 -0.00005 -0.00011 -0.00002 -0.00013 2.64009 R3 2.64012 0.00004 0.00012 0.00001 0.00013 2.64024 R4 2.91314 -0.00011 -0.00028 -0.00003 -0.00031 2.91283 R5 3.84487 -0.00001 0.00012 -0.00007 0.00004 3.84491 R6 2.05142 -0.00001 0.00001 -0.00005 -0.00004 2.05138 R7 2.88597 0.00002 0.00021 -0.00014 0.00007 2.88605 R8 2.05972 0.00002 0.00001 0.00003 0.00004 2.05976 R9 2.07446 0.00000 0.00001 -0.00001 0.00000 2.07446 R10 2.06394 -0.00000 -0.00002 0.00002 0.00000 2.06394 R11 2.06008 0.00003 0.00003 0.00004 0.00006 2.06014 R12 2.06385 0.00000 -0.00005 0.00004 -0.00001 2.06384 R13 2.62993 0.00003 0.00006 0.00004 0.00009 2.63003 R14 2.04996 0.00000 0.00002 -0.00002 0.00000 2.04996 R15 2.62469 -0.00002 -0.00002 -0.00006 -0.00008 2.62462 R16 2.04757 0.00000 -0.00001 0.00001 0.00001 2.04758 R17 2.63181 0.00002 0.00004 0.00003 0.00007 2.63188 R18 2.04736 0.00000 -0.00000 0.00000 -0.00000 2.04736 R19 2.62345 -0.00002 -0.00010 0.00003 -0.00007 2.62338 R20 2.04769 0.00000 0.00001 -0.00001 -0.00000 2.04769 R21 2.04470 -0.00001 0.00000 -0.00005 -0.00004 2.04466 A1 2.05831 0.00002 0.00005 0.00004 0.00010 2.05841 A2 2.15727 -0.00003 -0.00008 -0.00006 -0.00014 2.15714 A3 2.06706 0.00001 0.00003 0.00001 0.00004 2.06710 A4 2.05100 -0.00007 -0.00019 0.00017 -0.00002 2.05098 A5 1.90811 0.00151 0.00012 0.00007 0.00019 1.90829 A6 1.91495 -0.00139 -0.00004 0.00026 0.00021 1.91516 A7 1.89829 0.00011 0.00013 -0.00031 -0.00019 1.89810 A8 1.90765 -0.00012 -0.00009 0.00003 -0.00006 1.90759 A9 1.76157 -0.00001 0.00013 -0.00029 -0.00016 1.76142 A10 2.05367 -0.00012 -0.00022 -0.00002 -0.00024 2.05342 A11 1.89903 0.00012 0.00010 -0.00003 0.00007 1.89910 A12 1.83887 -0.00004 0.00008 -0.00054 -0.00046 1.83841 A13 1.93320 -0.00138 -0.00015 0.00043 0.00028 1.93349 A14 1.87760 0.00159 0.00020 0.00018 0.00038 1.87798 A15 1.84832 -0.00005 0.00004 -0.00008 -0.00005 1.84827 A16 1.90897 -0.00001 -0.00007 0.00002 -0.00005 1.90892 A17 1.95040 0.00003 0.00013 0.00002 0.00014 1.95054 A18 1.95591 0.00005 -0.00010 0.00040 0.00030 1.95621 A19 1.88470 -0.00001 0.00008 -0.00021 -0.00013 1.88457 A20 1.87456 -0.00002 -0.00002 -0.00009 -0.00011 1.87445 A21 1.88642 -0.00004 -0.00002 -0.00016 -0.00018 1.88625 A22 2.11264 -0.00001 -0.00006 0.00004 -0.00003 2.11262 A23 2.08567 0.00000 0.00005 -0.00002 0.00002 2.08569 A24 2.08487 0.00001 0.00001 -0.00001 0.00000 2.08487 A25 2.09349 0.00000 0.00003 -0.00003 0.00000 2.09349 A26 2.09043 -0.00000 -0.00004 0.00002 -0.00001 2.09041 A27 2.09921 0.00000 0.00001 0.00001 0.00002 2.09923 A28 2.08565 0.00001 0.00003 0.00000 0.00003 2.08568 A29 2.09931 -0.00000 0.00001 -0.00001 0.00000 2.09932 A30 2.09817 -0.00001 -0.00004 0.00001 -0.00004 2.09814 A31 2.10240 -0.00001 -0.00006 0.00004 -0.00003 2.10237 A32 2.09425 -0.00000 -0.00001 -0.00003 -0.00005 2.09420 A33 2.08651 0.00001 0.00008 -0.00000 0.00007 2.08659 A34 2.10505 -0.00000 0.00004 -0.00006 -0.00002 2.10503 A35 2.08944 -0.00000 -0.00006 0.00002 -0.00003 2.08941 A36 2.08838 0.00001 0.00002 0.00004 0.00006 2.08844 D1 1.80051 -0.00096 0.00031 0.00078 0.00109 1.80160 D2 -2.30900 0.00046 0.00044 0.00055 0.00098 -2.30802 D3 -0.39218 0.00051 0.00063 0.00037 0.00100 -0.39117 D4 -1.30523 -0.00095 0.00018 0.00086 0.00104 -1.30419 D5 0.86845 0.00046 0.00031 0.00062 0.00093 0.86938 D6 2.78527 0.00052 0.00051 0.00044 0.00095 2.78622 D7 -3.09315 -0.00001 -0.00030 -0.00025 -0.00055 -3.09370 D8 0.05069 0.00001 -0.00002 0.00005 0.00003 0.05072 D9 0.01449 -0.00002 -0.00019 -0.00032 -0.00050 0.01398 D10 -3.12486 0.00000 0.00010 -0.00002 0.00008 -3.12478 D11 3.09597 -0.00001 -0.00001 -0.00005 -0.00006 3.09591 D12 -0.07256 0.00000 0.00014 -0.00004 0.00010 -0.07246 D13 -0.00960 -0.00000 -0.00014 0.00002 -0.00012 -0.00972 D14 3.10505 0.00001 0.00001 0.00003 0.00005 3.10510 D15 0.52360 0.00394 0.00000 0.00000 0.00000 0.52360 D16 2.73967 0.00202 -0.00030 0.00056 0.00026 2.73993 D17 -1.56808 0.00200 -0.00018 0.00019 0.00001 -1.56806 D18 -1.65498 0.00183 -0.00013 0.00005 -0.00008 -1.65505 D19 0.56109 -0.00009 -0.00043 0.00061 0.00018 0.56127 D20 2.53653 -0.00011 -0.00030 0.00024 -0.00006 2.53647 D21 2.71988 0.00185 -0.00030 0.00053 0.00023 2.72010 D22 -1.34724 -0.00007 -0.00060 0.00108 0.00048 -1.34676 D23 0.62820 -0.00009 -0.00047 0.00071 0.00024 0.62844 D24 -3.10449 -0.00076 0.00108 0.00043 0.00151 -3.10298 D25 -1.01850 -0.00077 0.00121 0.00020 0.00141 -1.01709 D26 1.10189 -0.00076 0.00121 0.00029 0.00150 1.10338 D27 0.97925 0.00045 0.00127 0.00009 0.00136 0.98060 D28 3.06524 0.00044 0.00140 -0.00014 0.00125 3.06649 D29 -1.09756 0.00045 0.00140 -0.00005 0.00134 -1.09622 D30 -1.03325 0.00033 0.00119 -0.00014 0.00105 -1.03220 D31 1.05274 0.00033 0.00132 -0.00038 0.00094 1.05368 D32 -3.11006 0.00033 0.00132 -0.00028 0.00103 -3.10903 D33 -0.00924 0.00003 0.00048 0.00051 0.00100 -0.00825 D34 -3.13942 0.00001 0.00013 0.00011 0.00024 -3.13918 D35 3.13010 0.00001 0.00020 0.00022 0.00041 3.13052 D36 -0.00008 -0.00001 -0.00016 -0.00019 -0.00034 -0.00042 D37 -0.00112 -0.00002 -0.00046 -0.00040 -0.00085 -0.00198 D38 -3.13206 -0.00001 -0.00016 -0.00024 -0.00040 -3.13247 D39 3.12900 -0.00000 -0.00010 0.00000 -0.00009 3.12891 D40 -0.00194 0.00001 0.00020 0.00016 0.00036 -0.00158 D41 0.00593 0.00001 0.00014 0.00010 0.00024 0.00618 D42 -3.12829 0.00001 0.00026 0.00020 0.00046 -3.12782 D43 3.13688 -0.00001 -0.00016 -0.00005 -0.00021 3.13667 D44 0.00266 0.00000 -0.00004 0.00005 0.00001 0.00268 D45 -0.00047 0.00001 0.00016 0.00009 0.00024 -0.00023 D46 -3.11515 0.00000 0.00001 0.00007 0.00008 -3.11506 D47 3.13378 0.00000 0.00004 -0.00001 0.00003 3.13380 D48 0.01911 -0.00001 -0.00011 -0.00003 -0.00014 0.01897 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.004277 0.001800 NO RMS Displacement 0.000960 0.001200 YES Predicted change in Energy=-2.336041D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012485 0.106722 -0.061767 2 6 0 0.023787 0.173312 1.441254 3 6 0 1.344394 -0.207238 2.139186 4 6 0 2.645934 0.052921 1.383712 5 1 0 3.488784 -0.300581 1.981641 6 1 0 2.669345 -0.469567 0.427182 7 1 0 2.804299 1.116514 1.192791 8 6 0 -0.658642 -0.981549 -0.653345 9 6 0 -0.681885 -1.137446 -2.036141 10 6 0 -0.064356 -0.196894 -2.850405 11 6 0 0.572417 0.898440 -2.272080 12 6 0 0.598695 1.049411 -0.892332 13 1 0 1.075582 1.917981 -0.457753 14 1 0 1.045672 1.643718 -2.900378 15 1 0 -0.086418 -0.308441 -3.927840 16 1 0 -1.191050 -1.988206 -2.473175 17 1 0 -1.152408 -1.715496 -0.025417 18 1 0 1.368801 0.259682 3.123790 19 1 0 1.276069 -1.287775 2.320402 20 35 0 -0.522324 2.037528 2.046418 21 1 0 -0.784650 -0.422010 1.854085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504932 0.000000 3 C 2.604589 1.541405 0.000000 4 C 3.026466 2.625540 1.527230 0.000000 5 H 4.074346 3.538756 2.152195 1.092190 0.000000 6 H 2.786286 2.905273 2.180658 1.090179 1.765327 7 H 3.244668 2.946627 2.186162 1.092136 1.760387 8 C 1.397074 2.487319 3.522774 4.017455 4.960645 9 C 2.427798 3.782636 4.733333 4.918002 5.851273 10 C 2.805597 4.308498 5.184660 5.033470 5.998684 11 C 2.419590 3.823043 4.612780 4.287096 5.294997 12 C 1.397155 2.558064 3.365314 3.219403 4.293578 13 H 2.149734 2.785026 3.366439 3.055397 4.086099 14 H 3.397023 4.696393 5.377032 4.841993 5.795101 15 H 3.889003 5.391790 6.234281 5.984054 6.906815 16 H 3.404795 4.633653 5.556455 5.810699 6.677897 17 H 2.149704 2.664987 3.632405 4.420446 5.250803 18 H 3.475502 2.155794 1.089979 2.168338 2.472393 19 H 3.046263 2.115629 1.097755 2.133397 2.446511 20 Br 2.903858 2.034640 2.920996 3.796802 4.643268 21 H 2.132202 1.085545 2.158758 3.495099 4.277061 6 7 8 9 10 6 H 0.000000 7 H 1.766359 0.000000 8 C 3.536263 4.449949 0.000000 9 C 4.212453 5.259261 1.391750 0.000000 10 C 4.276686 5.128514 2.407474 1.388887 0.000000 11 C 3.681653 4.127250 2.769507 2.402868 1.392730 12 C 2.887214 3.035940 2.400585 2.780383 2.413910 13 H 3.003927 2.520934 3.384237 3.862076 3.390713 14 H 4.263208 4.486062 3.853033 3.386183 2.150003 15 H 5.156200 6.050422 3.391582 2.149501 1.083419 16 H 5.061718 6.248313 2.146765 1.083531 2.149544 17 H 4.045118 5.015960 1.084794 2.144422 3.386823 18 H 3.081382 2.554128 4.462950 5.725571 6.160633 19 H 2.488969 3.063919 3.560905 4.778666 5.451972 20 Br 4.369691 3.555751 4.052422 5.174283 5.401968 21 H 3.737432 3.960420 2.572191 3.956800 4.764633 11 12 13 14 15 11 C 0.000000 12 C 1.388232 0.000000 13 H 2.141126 1.081986 0.000000 14 H 1.083590 2.141317 2.458156 0.000000 15 H 2.152247 3.395210 4.283538 2.479562 0.000000 16 H 3.388655 3.863854 4.945487 4.286758 2.481506 17 H 3.854242 3.385649 4.284042 4.937740 4.283112 18 H 5.491598 4.164849 3.957699 6.189553 7.222597 19 H 5.134740 4.030252 4.246789 5.991934 6.469620 20 Br 4.598414 3.296864 2.972957 5.204276 6.433144 21 H 4.539875 3.409037 3.778971 5.497475 5.825040 16 17 18 19 20 16 H 0.000000 17 H 2.463206 0.000000 18 H 6.552240 4.491695 0.000000 19 H 5.436512 3.403426 1.746039 0.000000 20 Br 6.089372 4.332978 2.810306 3.790372 0.000000 21 H 4.619883 2.311035 2.591178 2.283323 2.480954 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5045508 0.5786061 0.5129651 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 747.5657384877 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.20D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.000138 -0.000590 0.000149 Rot= 1.000000 -0.000047 0.000018 -0.000098 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) = -2923.83026081 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001364665 -0.004295459 0.000233456 2 6 0.002047557 0.008059039 0.000473598 3 6 -0.000898252 -0.007818665 -0.002513661 4 6 0.000192795 0.004032344 0.001802923 5 1 0.000006285 -0.000001969 -0.000002795 6 1 0.000005973 -0.000002514 -0.000004186 7 1 0.000000324 -0.000000407 0.000000225 8 6 0.000007655 0.000009890 0.000013813 9 6 0.000000214 0.000006457 -0.000012616 10 6 -0.000005954 -0.000008911 0.000003834 11 6 0.000009360 0.000007074 0.000010561 12 6 0.000005614 0.000011725 -0.000014182 13 1 0.000000597 -0.000000665 0.000001219 14 1 0.000000066 -0.000000780 -0.000001756 15 1 0.000001252 0.000001731 -0.000001011 16 1 -0.000000422 0.000001187 0.000001670 17 1 -0.000002252 0.000000394 0.000000656 18 1 -0.000003937 0.000000260 -0.000000069 19 1 -0.000001710 -0.000004277 0.000005241 20 35 -0.000002385 0.000007471 0.000000735 21 1 0.000001885 -0.000003924 0.000002342 ------------------------------------------------------------------- Cartesian Forces: Max 0.008059039 RMS 0.001678712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003937908 RMS 0.000650997 Search for a local minimum. Step number 4 out of a maximum of 115 on scan point 6 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.38D-07 DEPred=-2.34D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 5.07D-03 DXMaxT set to 8.76D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00302 0.00463 0.01261 0.01870 0.02154 Eigenvalues --- 0.02178 0.02201 0.02214 0.02228 0.02241 Eigenvalues --- 0.02346 0.02696 0.03787 0.04821 0.05329 Eigenvalues --- 0.05648 0.05787 0.08679 0.10869 0.11551 Eigenvalues --- 0.12878 0.15070 0.15523 0.15902 0.15991 Eigenvalues --- 0.15999 0.16012 0.16296 0.16505 0.18321 Eigenvalues --- 0.21788 0.22025 0.22426 0.23252 0.23740 Eigenvalues --- 0.26466 0.29281 0.33355 0.33898 0.34435 Eigenvalues --- 0.34571 0.34669 0.34945 0.35085 0.35469 Eigenvalues --- 0.35562 0.35577 0.35584 0.35892 0.37118 Eigenvalues --- 0.38052 0.42646 0.42768 0.46657 0.47049 Eigenvalues --- 0.474751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.34355039D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12279 -0.12637 0.00357 Iteration 1 RMS(Cart)= 0.00024568 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84391 -0.00002 -0.00001 -0.00004 -0.00005 2.84386 R2 2.64009 -0.00002 -0.00002 -0.00003 -0.00005 2.64004 R3 2.64024 0.00001 0.00002 0.00003 0.00005 2.64029 R4 2.91283 0.00002 -0.00005 0.00009 0.00005 2.91288 R5 3.84491 0.00001 0.00001 0.00005 0.00005 3.84497 R6 2.05138 0.00000 -0.00000 0.00001 0.00000 2.05139 R7 2.88605 -0.00003 0.00001 -0.00010 -0.00009 2.88596 R8 2.05976 -0.00000 0.00001 0.00000 0.00001 2.05977 R9 2.07446 0.00000 0.00000 0.00001 0.00001 2.07447 R10 2.06394 0.00000 -0.00000 0.00001 0.00001 2.06395 R11 2.06014 0.00000 0.00001 0.00001 0.00002 2.06016 R12 2.06384 0.00000 -0.00000 0.00000 -0.00000 2.06384 R13 2.63003 0.00001 0.00001 0.00001 0.00002 2.63005 R14 2.04996 0.00000 0.00000 0.00000 0.00000 2.04997 R15 2.62462 -0.00000 -0.00001 -0.00001 -0.00002 2.62460 R16 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R17 2.63188 0.00001 0.00001 0.00001 0.00002 2.63190 R18 2.04736 0.00000 -0.00000 0.00000 0.00000 2.04737 R19 2.62338 -0.00001 -0.00001 -0.00002 -0.00003 2.62335 R20 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R21 2.04466 -0.00000 -0.00001 0.00000 -0.00000 2.04465 A1 2.05841 0.00001 0.00001 0.00004 0.00006 2.05847 A2 2.15714 -0.00001 -0.00002 -0.00005 -0.00007 2.15706 A3 2.06710 0.00000 0.00001 0.00001 0.00002 2.06712 A4 2.05098 0.00000 -0.00001 0.00006 0.00005 2.05103 A5 1.90829 0.00144 0.00003 -0.00005 -0.00002 1.90827 A6 1.91516 -0.00143 0.00003 -0.00003 -0.00000 1.91516 A7 1.89810 0.00014 -0.00002 0.00004 0.00002 1.89812 A8 1.90759 -0.00013 -0.00001 -0.00006 -0.00007 1.90752 A9 1.76142 -0.00000 -0.00002 0.00003 0.00001 1.76143 A10 2.05342 -0.00001 -0.00004 0.00010 0.00006 2.05348 A11 1.89910 0.00008 0.00001 -0.00008 -0.00007 1.89903 A12 1.83841 -0.00002 -0.00005 0.00006 0.00000 1.83842 A13 1.93349 -0.00143 0.00003 -0.00003 0.00000 1.93349 A14 1.87798 0.00151 0.00005 -0.00002 0.00003 1.87801 A15 1.84827 -0.00003 -0.00000 -0.00003 -0.00003 1.84824 A16 1.90892 0.00001 -0.00001 0.00006 0.00005 1.90897 A17 1.95054 0.00001 0.00002 0.00003 0.00005 1.95059 A18 1.95621 -0.00000 0.00003 -0.00003 -0.00000 1.95621 A19 1.88457 -0.00001 -0.00001 -0.00004 -0.00005 1.88452 A20 1.87445 -0.00000 -0.00001 -0.00001 -0.00003 1.87442 A21 1.88625 -0.00000 -0.00002 -0.00000 -0.00002 1.88623 A22 2.11262 -0.00000 -0.00000 -0.00001 -0.00002 2.11260 A23 2.08569 0.00000 0.00000 0.00000 0.00001 2.08570 A24 2.08487 0.00000 0.00000 0.00001 0.00001 2.08488 A25 2.09349 0.00000 0.00000 0.00000 0.00000 2.09350 A26 2.09041 -0.00000 -0.00000 -0.00001 -0.00001 2.09040 A27 2.09923 0.00000 0.00000 0.00001 0.00001 2.09924 A28 2.08568 0.00000 0.00000 0.00001 0.00001 2.08569 A29 2.09932 0.00000 0.00000 0.00001 0.00001 2.09932 A30 2.09814 -0.00000 -0.00001 -0.00001 -0.00002 2.09812 A31 2.10237 -0.00000 -0.00000 -0.00001 -0.00002 2.10235 A32 2.09420 -0.00000 -0.00001 -0.00000 -0.00001 2.09419 A33 2.08659 0.00000 0.00001 0.00002 0.00003 2.08661 A34 2.10503 -0.00000 -0.00000 0.00000 -0.00000 2.10503 A35 2.08941 -0.00000 -0.00001 -0.00000 -0.00001 2.08940 A36 2.08844 0.00000 0.00001 -0.00000 0.00001 2.08845 D1 1.80160 -0.00097 0.00014 0.00020 0.00035 1.80195 D2 -2.30802 0.00048 0.00013 0.00027 0.00040 -2.30762 D3 -0.39117 0.00049 0.00014 0.00026 0.00040 -0.39077 D4 -1.30419 -0.00097 0.00013 0.00014 0.00028 -1.30392 D5 0.86938 0.00048 0.00012 0.00021 0.00033 0.86971 D6 2.78622 0.00049 0.00013 0.00020 0.00033 2.78655 D7 -3.09370 -0.00000 -0.00008 -0.00002 -0.00010 -3.09380 D8 0.05072 0.00000 0.00000 -0.00005 -0.00004 0.05068 D9 0.01398 -0.00000 -0.00007 0.00003 -0.00003 0.01395 D10 -3.12478 0.00000 0.00001 0.00001 0.00002 -3.12476 D11 3.09591 0.00000 -0.00001 0.00005 0.00004 3.09595 D12 -0.07246 0.00000 0.00002 0.00004 0.00006 -0.07240 D13 -0.00972 -0.00000 -0.00002 -0.00001 -0.00003 -0.00975 D14 3.10510 -0.00000 0.00001 -0.00002 -0.00001 3.10509 D15 0.52360 0.00394 0.00000 0.00000 0.00000 0.52360 D16 2.73993 0.00201 0.00002 -0.00004 -0.00001 2.73991 D17 -1.56806 0.00201 -0.00000 -0.00007 -0.00008 -1.56814 D18 -1.65505 0.00184 -0.00001 -0.00001 -0.00003 -1.65508 D19 0.56127 -0.00008 0.00001 -0.00005 -0.00004 0.56123 D20 2.53647 -0.00009 -0.00002 -0.00009 -0.00011 2.53636 D21 2.72010 0.00184 0.00002 -0.00004 -0.00002 2.72008 D22 -1.34676 -0.00009 0.00004 -0.00008 -0.00003 -1.34679 D23 0.62844 -0.00009 0.00002 -0.00011 -0.00010 0.62834 D24 -3.10298 -0.00078 0.00022 -0.00013 0.00008 -3.10290 D25 -1.01709 -0.00078 0.00021 -0.00012 0.00008 -1.01701 D26 1.10338 -0.00078 0.00022 -0.00013 0.00009 1.10347 D27 0.98060 0.00043 0.00020 -0.00007 0.00013 0.98074 D28 3.06649 0.00043 0.00019 -0.00006 0.00013 3.06662 D29 -1.09622 0.00043 0.00020 -0.00007 0.00013 -1.09608 D30 -1.03220 0.00036 0.00016 -0.00001 0.00015 -1.03205 D31 1.05368 0.00036 0.00015 -0.00000 0.00015 1.05383 D32 -3.10903 0.00036 0.00016 -0.00001 0.00015 -3.10887 D33 -0.00825 0.00000 0.00014 -0.00007 0.00006 -0.00819 D34 -3.13918 0.00000 0.00003 -0.00000 0.00003 -3.13915 D35 3.13052 -0.00000 0.00006 -0.00005 0.00001 3.13052 D36 -0.00042 -0.00000 -0.00005 0.00002 -0.00002 -0.00044 D37 -0.00198 -0.00000 -0.00012 0.00009 -0.00003 -0.00200 D38 -3.13247 -0.00000 -0.00005 0.00003 -0.00002 -3.13249 D39 3.12891 0.00000 -0.00001 0.00002 0.00000 3.12891 D40 -0.00158 0.00000 0.00005 -0.00004 0.00001 -0.00158 D41 0.00618 -0.00000 0.00003 -0.00007 -0.00004 0.00614 D42 -3.12782 0.00000 0.00006 -0.00004 0.00002 -3.12780 D43 3.13667 -0.00000 -0.00003 -0.00001 -0.00004 3.13663 D44 0.00268 0.00000 0.00000 0.00002 0.00002 0.00269 D45 -0.00023 0.00000 0.00003 0.00003 0.00007 -0.00016 D46 -3.11506 0.00000 0.00001 0.00004 0.00005 -3.11501 D47 3.13380 0.00000 0.00000 0.00000 0.00001 3.13381 D48 0.01897 -0.00000 -0.00002 0.00001 -0.00001 0.01896 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000868 0.001800 YES RMS Displacement 0.000245 0.001200 YES Predicted change in Energy=-1.327458D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5049 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3971 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3972 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5414 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0346 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0855 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5272 -DE/DX = 0.0 ! ! R8 R(3,18) 1.09 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0978 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0922 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0902 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0921 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3918 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0848 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3889 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3927 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3882 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.082 -DE/DX = 0.0 ! ! A1 A(2,1,8) 117.9381 -DE/DX = 0.0 ! ! A2 A(2,1,12) 123.5948 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.4364 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.5123 -DE/DX = 0.0 ! ! A5 A(1,2,20) 109.3371 -DE/DX = 0.0014 ! ! A6 A(1,2,21) 109.7307 -DE/DX = -0.0014 ! ! A7 A(3,2,20) 108.7531 -DE/DX = 0.0001 ! ! A8 A(3,2,21) 109.2968 -DE/DX = -0.0001 ! ! A9 A(20,2,21) 100.9218 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.6526 -DE/DX = 0.0 ! ! A11 A(2,3,18) 108.8106 -DE/DX = 0.0001 ! ! A12 A(2,3,19) 105.3333 -DE/DX = 0.0 ! ! A13 A(4,3,18) 110.7807 -DE/DX = -0.0014 ! ! A14 A(4,3,19) 107.6004 -DE/DX = 0.0015 ! ! A15 A(18,3,19) 105.8983 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.3732 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.7579 -DE/DX = 0.0 ! ! A18 A(3,4,7) 112.0828 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.9779 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.3979 -DE/DX = 0.0 ! ! A21 A(6,4,7) 108.074 -DE/DX = 0.0 ! ! A22 A(1,8,9) 121.044 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.5013 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.4545 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.9482 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7718 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.2771 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.5007 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.282 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.2143 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.457 -DE/DX = 0.0 ! ! A32 A(10,11,14) 119.989 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.5526 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6092 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.7141 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.659 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 103.224 -DE/DX = -0.001 ! ! D2 D(8,1,2,20) -132.2396 -DE/DX = 0.0005 ! ! D3 D(8,1,2,21) -22.4125 -DE/DX = 0.0005 ! ! D4 D(12,1,2,3) -74.7247 -DE/DX = -0.001 ! ! D5 D(12,1,2,20) 49.8117 -DE/DX = 0.0005 ! ! D6 D(12,1,2,21) 159.6388 -DE/DX = 0.0005 ! ! D7 D(2,1,8,9) -177.2558 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 2.9062 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.8012 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.0368 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 177.3823 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -4.1516 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.5568 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 177.9092 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 30.0002 -DE/DX = 0.0039 ! ! D16 D(1,2,3,18) 156.9862 -DE/DX = 0.002 ! ! D17 D(1,2,3,19) -89.8434 -DE/DX = 0.002 ! ! D18 D(20,2,3,4) -94.8276 -DE/DX = 0.0018 ! ! D19 D(20,2,3,18) 32.1584 -DE/DX = -0.0001 ! ! D20 D(20,2,3,19) 145.3288 -DE/DX = -0.0001 ! ! D21 D(21,2,3,4) 155.8504 -DE/DX = 0.0018 ! ! D22 D(21,2,3,18) -77.1636 -DE/DX = -0.0001 ! ! D23 D(21,2,3,19) 36.0068 -DE/DX = -0.0001 ! ! D24 D(2,3,4,5) -177.7877 -DE/DX = -0.0008 ! ! D25 D(2,3,4,6) -58.2751 -DE/DX = -0.0008 ! ! D26 D(2,3,4,7) 63.2193 -DE/DX = -0.0008 ! ! D27 D(18,3,4,5) 56.1845 -DE/DX = 0.0004 ! ! D28 D(18,3,4,6) 175.6971 -DE/DX = 0.0004 ! ! D29 D(18,3,4,7) -62.8086 -DE/DX = 0.0004 ! ! D30 D(19,3,4,5) -59.141 -DE/DX = 0.0004 ! ! D31 D(19,3,4,6) 60.3716 -DE/DX = 0.0004 ! ! D32 D(19,3,4,7) -178.134 -DE/DX = 0.0004 ! ! D33 D(1,8,9,10) -0.4727 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) -179.862 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.3654 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.024 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.1132 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.477 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.2731 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) -0.0908 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.3539 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.211 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.7182 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.1533 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) -0.0131 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.48 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.5537 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 1.0869 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01558006 RMS(Int)= 0.00824913 Iteration 2 RMS(Cart)= 0.00020692 RMS(Int)= 0.00824821 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00824821 Iteration 1 RMS(Cart)= 0.01017962 RMS(Int)= 0.00537310 Iteration 2 RMS(Cart)= 0.00664486 RMS(Int)= 0.00595183 Iteration 3 RMS(Cart)= 0.00433381 RMS(Int)= 0.00683712 Iteration 4 RMS(Cart)= 0.00282516 RMS(Int)= 0.00755737 Iteration 5 RMS(Cart)= 0.00184116 RMS(Int)= 0.00807075 Iteration 6 RMS(Cart)= 0.00119968 RMS(Int)= 0.00842032 Iteration 7 RMS(Cart)= 0.00078162 RMS(Int)= 0.00865365 Iteration 8 RMS(Cart)= 0.00050921 RMS(Int)= 0.00880781 Iteration 9 RMS(Cart)= 0.00033172 RMS(Int)= 0.00890911 Iteration 10 RMS(Cart)= 0.00021609 RMS(Int)= 0.00897546 Iteration 11 RMS(Cart)= 0.00014077 RMS(Int)= 0.00901882 Iteration 12 RMS(Cart)= 0.00009170 RMS(Int)= 0.00904713 Iteration 13 RMS(Cart)= 0.00005973 RMS(Int)= 0.00906560 Iteration 14 RMS(Cart)= 0.00003891 RMS(Int)= 0.00907764 Iteration 15 RMS(Cart)= 0.00002535 RMS(Int)= 0.00908549 Iteration 16 RMS(Cart)= 0.00001651 RMS(Int)= 0.00909060 Iteration 17 RMS(Cart)= 0.00001076 RMS(Int)= 0.00909393 Iteration 18 RMS(Cart)= 0.00000701 RMS(Int)= 0.00909610 Iteration 19 RMS(Cart)= 0.00000456 RMS(Int)= 0.00909752 Iteration 20 RMS(Cart)= 0.00000297 RMS(Int)= 0.00909844 Iteration 21 RMS(Cart)= 0.00000194 RMS(Int)= 0.00909904 Iteration 22 RMS(Cart)= 0.00000126 RMS(Int)= 0.00909943 Iteration 23 RMS(Cart)= 0.00000082 RMS(Int)= 0.00909968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009132 0.110045 -0.073478 2 6 0 0.036660 0.187123 1.428763 3 6 0 1.344978 -0.239248 2.123545 4 6 0 2.659748 0.091927 1.420198 5 1 0 3.494134 -0.284044 2.016343 6 1 0 2.717220 -0.367900 0.433130 7 1 0 2.802253 1.168422 1.301385 8 6 0 -0.673367 -0.973587 -0.653414 9 6 0 -0.706704 -1.139115 -2.034903 10 6 0 -0.081147 -0.212962 -2.859485 11 6 0 0.573776 0.877770 -2.292786 12 6 0 0.609999 1.038347 -0.914356 13 1 0 1.101093 1.903484 -0.488820 14 1 0 1.053469 1.611983 -2.929194 15 1 0 -0.110918 -0.331967 -3.935942 16 1 0 -1.229887 -1.986006 -2.462823 17 1 0 -1.173437 -1.696198 -0.017358 18 1 0 1.369203 0.189004 3.125661 19 1 0 1.258527 -1.324775 2.262919 20 35 0 -0.495539 2.033465 2.098151 21 1 0 -0.781369 -0.414740 1.812290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504914 0.000000 3 C 2.604329 1.541495 0.000000 4 C 3.058483 2.624829 1.527415 0.000000 5 H 4.098235 3.538555 2.152294 1.092220 0.000000 6 H 2.813908 2.912857 2.181078 1.090434 1.765557 7 H 3.303680 2.937290 2.186580 1.092366 1.760546 8 C 1.397065 2.487338 3.510623 4.067535 4.997113 9 C 2.427796 3.782655 4.723542 4.978572 5.898371 10 C 2.805593 4.308482 5.183157 5.091282 6.046601 11 C 2.419610 3.823011 4.620223 4.330713 5.333563 12 C 1.397192 2.558028 3.376579 3.247665 4.319254 13 H 2.149775 2.784966 3.387511 3.058674 4.097287 14 H 3.397065 4.696373 5.389082 4.879335 5.831818 15 H 3.889005 5.391780 6.232625 6.045206 6.959051 16 H 3.404797 4.633690 5.542190 5.875792 6.728743 17 H 2.149714 2.665052 3.612283 4.467356 5.283592 18 H 3.484327 2.157576 1.090057 2.140920 2.443296 19 H 3.020665 2.115327 1.097847 2.163480 2.478277 20 Br 2.941447 2.034772 2.924615 3.766301 4.614654 21 H 2.104250 1.085589 2.156160 3.500248 4.282364 6 7 8 9 10 6 H 0.000000 7 H 1.766744 0.000000 8 C 3.611581 4.526519 0.000000 9 C 4.290596 5.363611 1.391769 0.000000 10 C 4.323908 5.247386 2.407493 1.388890 0.000000 11 C 3.684652 4.238944 2.769554 2.402906 1.392756 12 C 2.869431 3.119681 2.400624 2.780408 2.413914 13 H 2.936161 2.576644 3.384278 3.862112 3.390736 14 H 4.241842 4.599216 3.853091 3.386222 2.150032 15 H 5.204656 6.177971 3.391609 2.149511 1.083424 16 H 5.156013 6.354356 2.146781 1.083542 2.149565 17 H 4.135762 5.074569 1.084806 2.144450 3.386853 18 H 3.062191 2.518109 4.450294 5.718803 6.171472 19 H 2.528146 3.086044 3.515757 4.729469 5.410164 20 Br 4.342887 3.501224 4.079840 5.214594 5.458600 21 H 3.760904 3.950920 2.530547 3.915505 4.728266 11 12 13 14 15 11 C 0.000000 12 C 1.388224 0.000000 13 H 2.141132 1.081997 0.000000 14 H 1.083600 2.141330 2.458184 0.000000 15 H 2.152263 3.395212 4.283558 2.479573 0.000000 16 H 3.388707 3.863890 4.945533 4.286810 2.481535 17 H 3.854301 3.385703 4.284095 4.937809 4.283150 18 H 5.519662 4.197561 4.009463 6.227827 7.233838 19 H 5.106323 4.012482 4.244821 5.968637 6.425490 20 Br 4.664696 3.359713 3.042786 5.277430 6.492571 21 H 4.512055 3.388504 3.770004 5.473198 5.787791 16 17 18 19 20 16 H 0.000000 17 H 2.463224 0.000000 18 H 6.535832 4.460670 0.000000 19 H 5.381642 3.354411 1.745881 0.000000 20 Br 6.123553 4.341119 2.816927 3.792318 0.000000 21 H 4.576750 2.267921 2.591218 2.278685 2.481355 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5167664 0.5673845 0.5062017 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 745.1653826968 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.24D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.007450 -0.000007 0.024916 Rot= 0.999993 -0.001901 -0.002949 0.001146 Ang= -0.42 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83082790 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000376797 0.000050338 -0.000026093 2 6 -0.000471803 0.002170295 0.001516925 3 6 -0.000486542 -0.001654105 -0.000602117 4 6 -0.000302815 -0.000071855 -0.000251260 5 1 0.000068795 0.000000910 -0.000156910 6 1 0.000542761 0.000081136 -0.000161416 7 1 -0.000785934 -0.000079806 0.000348995 8 6 -0.000152228 -0.000011177 -0.000004124 9 6 0.000107353 -0.000046033 0.000261819 10 6 0.000126235 0.000201476 0.000053682 11 6 0.000012008 0.000128047 -0.000321267 12 6 -0.000204344 -0.000032479 0.000162018 13 1 0.000094010 0.000120588 0.000205714 14 1 -0.000011476 -0.000016631 -0.000045013 15 1 0.000005590 0.000004041 0.000009141 16 1 0.000016985 0.000001638 0.000034282 17 1 -0.000056192 -0.000003515 -0.000014910 18 1 -0.002669082 -0.000852180 0.000966380 19 1 0.002563859 0.000269080 -0.001794220 20 35 0.001002594 -0.001024338 -0.003088051 21 1 0.000223429 0.000764569 0.002906427 ------------------------------------------------------------------- Cartesian Forces: Max 0.003088051 RMS 0.000906109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002525688 RMS 0.000795607 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 7 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00302 0.00464 0.01258 0.01869 0.02153 Eigenvalues --- 0.02178 0.02201 0.02214 0.02227 0.02241 Eigenvalues --- 0.02345 0.02695 0.03804 0.04872 0.05272 Eigenvalues --- 0.05642 0.05722 0.08648 0.10826 0.11530 Eigenvalues --- 0.12870 0.15063 0.15516 0.15902 0.15991 Eigenvalues --- 0.15999 0.16012 0.16294 0.16501 0.18483 Eigenvalues --- 0.21815 0.22025 0.22490 0.23248 0.23739 Eigenvalues --- 0.26485 0.29277 0.33369 0.33898 0.34420 Eigenvalues --- 0.34571 0.34668 0.34948 0.35084 0.35469 Eigenvalues --- 0.35563 0.35577 0.35584 0.35893 0.37095 Eigenvalues --- 0.38055 0.42646 0.42770 0.46658 0.47051 Eigenvalues --- 0.474751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.16825748D-03 EMin= 3.02430198D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02449757 RMS(Int)= 0.00053830 Iteration 2 RMS(Cart)= 0.00068912 RMS(Int)= 0.00012912 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00012912 Iteration 1 RMS(Cart)= 0.00000636 RMS(Int)= 0.00000332 Iteration 2 RMS(Cart)= 0.00000415 RMS(Int)= 0.00000367 Iteration 3 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000422 Iteration 4 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000466 Iteration 5 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000498 Iteration 6 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84388 -0.00035 0.00000 0.00028 0.00028 2.84416 R2 2.64007 -0.00015 0.00000 0.00005 0.00005 2.64012 R3 2.64031 -0.00002 0.00000 -0.00008 -0.00008 2.64023 R4 2.91300 -0.00101 0.00000 -0.00672 -0.00672 2.90628 R5 3.84516 -0.00221 0.00000 -0.00275 -0.00275 3.84241 R6 2.05147 0.00043 0.00000 0.00052 0.00052 2.05198 R7 2.88640 -0.00032 0.00000 -0.00125 -0.00125 2.88514 R8 2.05991 0.00049 0.00000 0.00081 0.00081 2.06072 R9 2.07463 -0.00070 0.00000 0.00062 0.00062 2.07525 R10 2.06400 -0.00003 0.00000 -0.00019 -0.00019 2.06381 R11 2.06062 0.00014 0.00000 -0.00051 -0.00051 2.06011 R12 2.06427 -0.00022 0.00000 -0.00016 -0.00016 2.06412 R13 2.63006 -0.00016 0.00000 -0.00022 -0.00022 2.62985 R14 2.04999 0.00002 0.00000 0.00003 0.00003 2.05002 R15 2.62462 0.00026 0.00000 0.00009 0.00009 2.62471 R16 2.04760 -0.00002 0.00000 -0.00002 -0.00002 2.04757 R17 2.63193 -0.00013 0.00000 -0.00018 -0.00018 2.63175 R18 2.04738 -0.00001 0.00000 -0.00000 -0.00000 2.04737 R19 2.62336 0.00013 0.00000 0.00024 0.00024 2.62360 R20 2.04771 0.00001 0.00000 -0.00004 -0.00004 2.04767 R21 2.04468 0.00022 0.00000 -0.00011 -0.00011 2.04457 A1 2.05846 0.00046 0.00000 -0.00039 -0.00039 2.05808 A2 2.15706 -0.00069 0.00000 0.00039 0.00039 2.15745 A3 2.06713 0.00023 0.00000 -0.00001 -0.00001 2.06711 A4 2.05057 -0.00084 0.00000 -0.00193 -0.00234 2.04823 A5 1.94648 -0.00251 0.00000 -0.03355 -0.03367 1.91280 A6 1.87689 0.00208 0.00000 0.03765 0.03769 1.91458 A7 1.90148 0.00244 0.00000 -0.00406 -0.00452 1.89697 A8 1.90389 -0.00131 0.00000 0.00154 0.00123 1.90512 A9 1.76171 0.00028 0.00000 0.00270 0.00305 1.76477 A10 2.05223 -0.00099 0.00000 0.00137 0.00108 2.05331 A11 1.90134 -0.00149 0.00000 -0.00634 -0.00670 1.89463 A12 1.83784 0.00196 0.00000 -0.00007 -0.00038 1.83745 A13 1.89549 0.00182 0.00000 0.03732 0.03742 1.93291 A14 1.91838 -0.00124 0.00000 -0.03576 -0.03571 1.88268 A15 1.84783 -0.00003 0.00000 0.00198 0.00233 1.85016 A16 1.90881 0.00029 0.00000 0.00155 0.00155 1.91036 A17 1.95063 0.00100 0.00000 0.00007 0.00007 1.95070 A18 1.95632 -0.00142 0.00000 -0.00283 -0.00283 1.95350 A19 1.88457 -0.00044 0.00000 -0.00057 -0.00057 1.88400 A20 1.87437 0.00040 0.00000 0.00031 0.00031 1.87468 A21 1.88624 0.00017 0.00000 0.00153 0.00153 1.88777 A22 2.11260 -0.00026 0.00000 0.00005 0.00005 2.11265 A23 2.08570 0.00016 0.00000 -0.00002 -0.00002 2.08568 A24 2.08488 0.00010 0.00000 -0.00002 -0.00002 2.08485 A25 2.09349 0.00012 0.00000 0.00003 0.00003 2.09352 A26 2.09040 -0.00009 0.00000 0.00000 0.00000 2.09040 A27 2.09925 -0.00003 0.00000 -0.00003 -0.00003 2.09922 A28 2.08570 0.00010 0.00000 -0.00002 -0.00002 2.08568 A29 2.09932 -0.00005 0.00000 -0.00006 -0.00006 2.09926 A30 2.09811 -0.00005 0.00000 0.00008 0.00008 2.09820 A31 2.10235 -0.00026 0.00000 0.00002 0.00002 2.10237 A32 2.09420 0.00008 0.00000 0.00004 0.00004 2.09424 A33 2.08661 0.00018 0.00000 -0.00006 -0.00006 2.08654 A34 2.10502 0.00006 0.00000 -0.00006 -0.00006 2.10496 A35 2.08940 -0.00016 0.00000 0.00011 0.00011 2.08951 A36 2.08845 0.00010 0.00000 -0.00004 -0.00004 2.08841 D1 1.77615 -0.00037 0.00000 0.01880 0.01877 1.79493 D2 -2.29438 0.00001 0.00000 -0.02040 -0.02008 -2.31446 D3 -0.37819 0.00026 0.00000 -0.01320 -0.01349 -0.39168 D4 -1.32971 -0.00042 0.00000 0.01917 0.01914 -1.31057 D5 0.88294 -0.00003 0.00000 -0.02003 -0.01971 0.86323 D6 2.79914 0.00021 0.00000 -0.01283 -0.01312 2.78602 D7 -3.09380 0.00005 0.00000 0.00027 0.00027 -3.09352 D8 0.05068 0.00001 0.00000 0.00044 0.00044 0.05112 D9 0.01395 0.00008 0.00000 -0.00007 -0.00007 0.01388 D10 -3.12476 0.00004 0.00000 0.00010 0.00010 -3.12466 D11 3.09595 0.00002 0.00000 -0.00038 -0.00038 3.09557 D12 -0.07240 0.00003 0.00000 -0.00022 -0.00022 -0.07263 D13 -0.00975 -0.00003 0.00000 0.00000 0.00000 -0.00975 D14 3.10509 -0.00002 0.00000 0.00016 0.00016 3.10524 D15 0.62831 -0.00015 0.00000 0.00000 0.00001 0.62832 D16 2.79325 0.00030 0.00000 0.04651 0.04644 2.83969 D17 -1.51454 0.00056 0.00000 0.04592 0.04596 -1.46858 D18 -1.60603 0.00182 0.00000 0.05262 0.05264 -1.55339 D19 0.55890 0.00227 0.00000 0.09913 0.09907 0.65798 D20 2.53430 0.00253 0.00000 0.09854 0.09859 2.63289 D21 2.76892 0.00094 0.00000 0.05071 0.05070 2.81961 D22 -1.34933 0.00139 0.00000 0.09722 0.09713 -1.25221 D23 0.62606 0.00165 0.00000 0.09664 0.09665 0.72271 D24 -3.12360 -0.00088 0.00000 0.00877 0.00880 -3.11480 D25 -1.03773 -0.00060 0.00000 0.00913 0.00916 -1.02857 D26 1.08287 -0.00068 0.00000 0.00914 0.00917 1.09204 D27 0.99172 0.00033 0.00000 -0.01576 -0.01600 0.97573 D28 3.07759 0.00060 0.00000 -0.01540 -0.01564 3.06195 D29 -1.08500 0.00053 0.00000 -0.01539 -0.01563 -1.10062 D30 -1.02234 0.00002 0.00000 -0.01958 -0.01938 -1.04172 D31 1.06353 0.00030 0.00000 -0.01922 -0.01902 1.04450 D32 -3.09906 0.00022 0.00000 -0.01921 -0.01901 -3.11807 D33 -0.00819 -0.00007 0.00000 0.00002 0.00002 -0.00816 D34 -3.13915 -0.00004 0.00000 0.00013 0.00013 -3.13903 D35 3.13052 -0.00003 0.00000 -0.00014 -0.00014 3.13038 D36 -0.00044 -0.00000 0.00000 -0.00004 -0.00004 -0.00048 D37 -0.00200 0.00002 0.00000 0.00009 0.00009 -0.00192 D38 -3.13249 0.00002 0.00000 0.00007 0.00007 -3.13242 D39 3.12891 -0.00001 0.00000 -0.00002 -0.00002 3.12889 D40 -0.00158 -0.00001 0.00000 -0.00003 -0.00003 -0.00161 D41 0.00614 0.00003 0.00000 -0.00015 -0.00015 0.00599 D42 -3.12780 0.00000 0.00000 -0.00004 -0.00004 -3.12784 D43 3.13663 0.00003 0.00000 -0.00014 -0.00014 3.13650 D44 0.00269 -0.00000 0.00000 -0.00003 -0.00003 0.00266 D45 -0.00016 -0.00003 0.00000 0.00011 0.00011 -0.00006 D46 -3.11501 -0.00003 0.00000 -0.00005 -0.00005 -3.11506 D47 3.13381 -0.00000 0.00000 0.00000 0.00000 3.13381 D48 0.01896 -0.00001 0.00000 -0.00015 -0.00015 0.01881 Item Value Threshold Converged? Maximum Force 0.002523 0.000450 NO RMS Force 0.000799 0.000300 NO Maximum Displacement 0.107106 0.001800 NO RMS Displacement 0.024590 0.001200 NO Predicted change in Energy=-6.171672D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010787 0.100937 -0.068927 2 6 0 0.033303 0.172805 1.433772 3 6 0 1.344832 -0.239926 2.122830 4 6 0 2.654575 0.109547 1.420399 5 1 0 3.494401 -0.266664 2.008518 6 1 0 2.712711 -0.337374 0.427754 7 1 0 2.786104 1.188852 1.316064 8 6 0 -0.681328 -0.976662 -0.652898 9 6 0 -0.713752 -1.138119 -2.034774 10 6 0 -0.080853 -0.213847 -2.855935 11 6 0 0.580515 0.870809 -2.285307 12 6 0 0.615754 1.027404 -0.906266 13 1 0 1.112061 1.887991 -0.477709 14 1 0 1.066034 1.603567 -2.918935 15 1 0 -0.109959 -0.329711 -3.932752 16 1 0 -1.241996 -1.980266 -2.465800 17 1 0 -1.187236 -1.697646 -0.019590 18 1 0 1.337960 0.147196 3.142264 19 1 0 1.292427 -1.333080 2.213671 20 35 0 -0.459337 2.049607 2.041473 21 1 0 -0.785869 -0.404393 1.851977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505063 0.000000 3 C 2.599556 1.537938 0.000000 4 C 3.053248 2.622069 1.526751 0.000000 5 H 4.091119 3.535910 2.152772 1.092120 0.000000 6 H 2.802901 2.907160 2.180338 1.090166 1.764895 7 H 3.305202 2.936684 2.183928 1.092284 1.760597 8 C 1.397092 2.487200 3.514651 4.075127 5.002394 9 C 2.427751 3.782516 4.725483 4.984026 5.900525 10 C 2.805604 4.308610 5.178935 5.086667 6.037229 11 C 2.419645 3.823376 4.609728 4.314337 5.312392 12 C 1.397151 2.558392 3.363496 3.226860 4.296183 13 H 2.149756 2.785559 3.368236 3.024074 4.061946 14 H 3.397055 4.696772 5.375462 4.856478 5.802975 15 H 3.889015 5.391904 6.228527 6.040846 6.949394 16 H 3.404744 4.633440 5.547611 5.886691 6.737167 17 H 2.149737 2.664688 3.623021 4.483194 5.298930 18 H 3.483247 2.149821 1.090484 2.167882 2.471214 19 H 2.994165 2.112184 1.098173 2.136797 2.455203 20 Br 2.907284 2.033318 2.916095 3.721024 4.582384 21 H 2.132131 1.085862 2.154135 3.505289 4.285345 6 7 8 9 10 6 H 0.000000 7 H 1.767440 0.000000 8 C 3.618840 4.537548 0.000000 9 C 4.294868 5.375118 1.391654 0.000000 10 C 4.312990 5.252865 2.407453 1.388936 0.000000 11 C 3.656046 4.235050 2.769505 2.402849 1.392660 12 C 2.835394 3.110504 2.400604 2.780397 2.413955 13 H 2.886900 2.551242 3.384253 3.862044 3.390683 14 H 4.204655 4.589754 3.853022 3.386181 2.149957 15 H 5.194376 6.184116 3.391526 2.149514 1.083424 16 H 5.168313 6.369568 2.146668 1.083530 2.149580 17 H 4.154521 5.089526 1.084823 2.144347 3.386827 18 H 3.081122 2.552875 4.443403 5.715180 6.174284 19 H 2.489605 3.065437 3.498565 4.702345 5.370241 20 Br 4.285284 3.435113 4.057982 5.180938 5.408427 21 H 3.777958 3.947736 2.571540 3.956057 4.764220 11 12 13 14 15 11 C 0.000000 12 C 1.388351 0.000000 13 H 2.141171 1.081939 0.000000 14 H 1.083581 2.141390 2.458170 0.000000 15 H 2.152226 3.395297 4.283557 2.479587 0.000000 16 H 3.388621 3.863866 4.945453 4.286746 2.481489 17 H 3.854268 3.385686 4.284091 4.937756 4.283060 18 H 5.527736 4.205585 4.023133 6.239639 7.237386 19 H 5.060113 3.970362 4.201351 5.917667 6.383725 20 Br 4.603464 3.299982 2.973497 5.208776 6.440077 21 H 4.539853 3.409178 3.779497 5.497549 5.824562 16 17 18 19 20 16 H 0.000000 17 H 2.463090 0.000000 18 H 6.529368 4.447177 0.000000 19 H 5.360932 3.356947 1.748020 0.000000 20 Br 6.096552 4.338171 2.839223 3.813253 0.000000 21 H 4.618942 2.310057 2.545533 2.304907 2.482871 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5191042 0.5756342 0.5140846 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 748.0088079189 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.22D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.011149 0.002745 -0.023558 Rot= 0.999982 0.003986 0.000232 0.004411 Ang= 0.68 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83142954 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001368143 -0.003942098 0.000234684 2 6 0.002041229 0.007398531 0.000467686 3 6 -0.000780786 -0.007096877 -0.002756919 4 6 0.000103717 0.003617587 0.001998592 5 1 0.000007609 -0.000004206 -0.000001326 6 1 0.000035400 -0.000028965 0.000028552 7 1 -0.000055124 0.000006009 -0.000010385 8 6 -0.000022750 -0.000015163 0.000024526 9 6 0.000003838 -0.000007016 0.000001494 10 6 0.000011655 0.000020188 0.000004306 11 6 -0.000004544 -0.000012083 -0.000018753 12 6 -0.000005019 0.000000018 -0.000013539 13 1 -0.000012767 0.000004563 -0.000004443 14 1 0.000006117 0.000000474 -0.000007144 15 1 0.000003790 0.000006391 0.000001061 16 1 0.000001029 -0.000000566 0.000001043 17 1 -0.000001572 0.000005558 -0.000005615 18 1 0.000002093 -0.000078976 0.000046530 19 1 0.000093530 0.000024112 -0.000051782 20 35 -0.000031330 -0.000005993 -0.000006930 21 1 -0.000027970 0.000108511 0.000068362 ------------------------------------------------------------------- Cartesian Forces: Max 0.007398531 RMS 0.001554852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003702990 RMS 0.000612884 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 7 out of 61 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= -6.02D-04 DEPred=-6.17D-04 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 2.39D-01 DXNew= 1.4733D+00 7.1788D-01 Trust test= 9.75D-01 RLast= 2.39D-01 DXMaxT set to 8.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00302 0.00464 0.01325 0.01871 0.02154 Eigenvalues --- 0.02178 0.02201 0.02214 0.02228 0.02241 Eigenvalues --- 0.02346 0.02696 0.03795 0.04827 0.05340 Eigenvalues --- 0.05646 0.05798 0.08679 0.10779 0.11532 Eigenvalues --- 0.12868 0.15062 0.15508 0.15902 0.15990 Eigenvalues --- 0.15999 0.16012 0.16274 0.16502 0.18312 Eigenvalues --- 0.21791 0.22025 0.22419 0.23256 0.23742 Eigenvalues --- 0.26459 0.29273 0.33357 0.33896 0.34438 Eigenvalues --- 0.34570 0.34663 0.34944 0.35085 0.35469 Eigenvalues --- 0.35562 0.35577 0.35584 0.35892 0.37146 Eigenvalues --- 0.38052 0.42647 0.42769 0.46657 0.47048 Eigenvalues --- 0.474751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.49399058D-06 EMin= 3.01580797D-03 Quartic linear search produced a step of 0.01826. Iteration 1 RMS(Cart)= 0.00203131 RMS(Int)= 0.00000378 Iteration 2 RMS(Cart)= 0.00000326 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84416 0.00001 0.00001 -0.00004 -0.00003 2.84412 R2 2.64012 0.00001 0.00000 0.00021 0.00021 2.64033 R3 2.64023 0.00002 -0.00000 -0.00013 -0.00013 2.64010 R4 2.90628 0.00012 -0.00012 0.00020 0.00008 2.90636 R5 3.84241 -0.00000 -0.00005 0.00063 0.00058 3.84300 R6 2.05198 -0.00001 0.00001 -0.00008 -0.00007 2.05191 R7 2.88514 -0.00002 -0.00002 -0.00007 -0.00009 2.88505 R8 2.06072 0.00002 0.00001 -0.00001 0.00001 2.06073 R9 2.07525 -0.00003 0.00001 0.00000 0.00001 2.07526 R10 2.06381 0.00001 -0.00000 0.00001 0.00001 2.06382 R11 2.06011 -0.00001 -0.00001 -0.00002 -0.00003 2.06008 R12 2.06412 0.00000 -0.00000 0.00002 0.00002 2.06414 R13 2.62985 0.00001 -0.00000 -0.00012 -0.00012 2.62973 R14 2.05002 -0.00001 0.00000 -0.00002 -0.00002 2.05000 R15 2.62471 0.00001 0.00000 0.00015 0.00015 2.62486 R16 2.04757 -0.00000 -0.00000 0.00000 0.00000 2.04758 R17 2.63175 -0.00002 -0.00000 -0.00018 -0.00018 2.63156 R18 2.04737 -0.00000 -0.00000 -0.00001 -0.00001 2.04736 R19 2.62360 0.00001 0.00000 0.00015 0.00015 2.62376 R20 2.04767 0.00001 -0.00000 0.00002 0.00002 2.04769 R21 2.04457 -0.00000 -0.00000 -0.00001 -0.00001 2.04455 A1 2.05808 -0.00005 -0.00001 -0.00046 -0.00047 2.05761 A2 2.15745 0.00005 0.00001 0.00047 0.00048 2.15793 A3 2.06711 -0.00000 -0.00000 -0.00002 -0.00002 2.06709 A4 2.04823 0.00003 -0.00004 0.00016 0.00011 2.04835 A5 1.91280 0.00134 -0.00061 0.00043 -0.00019 1.91262 A6 1.91458 -0.00134 0.00069 0.00018 0.00087 1.91545 A7 1.89697 0.00016 -0.00008 -0.00015 -0.00024 1.89672 A8 1.90512 -0.00013 0.00002 0.00040 0.00042 1.90554 A9 1.76477 -0.00005 0.00006 -0.00124 -0.00117 1.76359 A10 2.05331 -0.00002 0.00002 -0.00024 -0.00023 2.05308 A11 1.89463 0.00009 -0.00012 0.00064 0.00051 1.89514 A12 1.83745 0.00005 -0.00001 0.00019 0.00018 1.83763 A13 1.93291 -0.00133 0.00068 0.00020 0.00088 1.93379 A14 1.88268 0.00136 -0.00065 -0.00056 -0.00121 1.88147 A15 1.85016 -0.00003 0.00004 -0.00027 -0.00022 1.84994 A16 1.91036 0.00001 0.00003 0.00008 0.00011 1.91047 A17 1.95070 0.00003 0.00000 -0.00007 -0.00006 1.95064 A18 1.95350 -0.00007 -0.00005 -0.00011 -0.00016 1.95333 A19 1.88400 -0.00003 -0.00001 -0.00018 -0.00019 1.88381 A20 1.87468 0.00003 0.00001 0.00024 0.00024 1.87492 A21 1.88777 0.00002 0.00003 0.00005 0.00008 1.88784 A22 2.11265 -0.00001 0.00000 -0.00002 -0.00002 2.11263 A23 2.08568 0.00001 -0.00000 -0.00003 -0.00003 2.08565 A24 2.08485 0.00000 -0.00000 0.00005 0.00004 2.08490 A25 2.09352 0.00000 0.00000 0.00001 0.00001 2.09352 A26 2.09040 -0.00000 0.00000 0.00003 0.00003 2.09042 A27 2.09922 -0.00000 -0.00000 -0.00003 -0.00003 2.09919 A28 2.08568 0.00001 -0.00000 0.00001 0.00001 2.08568 A29 2.09926 0.00000 -0.00000 -0.00000 -0.00001 2.09925 A30 2.09820 -0.00001 0.00000 -0.00000 -0.00000 2.09820 A31 2.10237 -0.00000 0.00000 0.00001 0.00001 2.10238 A32 2.09424 -0.00000 0.00000 0.00006 0.00006 2.09430 A33 2.08654 0.00001 -0.00000 -0.00007 -0.00007 2.08648 A34 2.10496 0.00001 -0.00000 0.00001 0.00001 2.10497 A35 2.08951 -0.00000 0.00000 0.00007 0.00008 2.08959 A36 2.08841 -0.00001 -0.00000 -0.00009 -0.00009 2.08832 D1 1.79493 -0.00092 0.00034 -0.00225 -0.00191 1.79302 D2 -2.31446 0.00048 -0.00037 -0.00196 -0.00232 -2.31678 D3 -0.39168 0.00042 -0.00025 -0.00310 -0.00336 -0.39503 D4 -1.31057 -0.00092 0.00035 -0.00192 -0.00157 -1.31214 D5 0.86323 0.00048 -0.00036 -0.00163 -0.00198 0.86125 D6 2.78602 0.00042 -0.00024 -0.00277 -0.00302 2.78300 D7 -3.09352 0.00001 0.00001 0.00065 0.00066 -3.09287 D8 0.05112 0.00000 0.00001 0.00049 0.00049 0.05162 D9 0.01388 0.00001 -0.00000 0.00035 0.00035 0.01423 D10 -3.12466 0.00000 0.00000 0.00018 0.00019 -3.12447 D11 3.09557 -0.00001 -0.00001 -0.00067 -0.00068 3.09489 D12 -0.07263 -0.00001 -0.00000 -0.00073 -0.00074 -0.07336 D13 -0.00975 -0.00001 0.00000 -0.00033 -0.00033 -0.01008 D14 3.10524 -0.00001 0.00000 -0.00039 -0.00039 3.10485 D15 0.62832 0.00370 0.00000 0.00000 -0.00000 0.62832 D16 2.83969 0.00191 0.00085 0.00066 0.00150 2.84119 D17 -1.46858 0.00193 0.00084 0.00072 0.00156 -1.46702 D18 -1.55339 0.00172 0.00096 -0.00058 0.00038 -1.55301 D19 0.65798 -0.00008 0.00181 0.00008 0.00189 0.65986 D20 2.63289 -0.00005 0.00180 0.00014 0.00194 2.63483 D21 2.81961 0.00176 0.00093 0.00074 0.00167 2.82128 D22 -1.25221 -0.00003 0.00177 0.00140 0.00317 -1.24904 D23 0.72271 -0.00001 0.00176 0.00146 0.00323 0.72594 D24 -3.11480 -0.00075 0.00016 -0.00475 -0.00458 -3.11938 D25 -1.02857 -0.00076 0.00017 -0.00496 -0.00479 -1.03336 D26 1.09204 -0.00076 0.00017 -0.00502 -0.00485 1.08719 D27 0.97573 0.00037 -0.00029 -0.00563 -0.00592 0.96980 D28 3.06195 0.00036 -0.00029 -0.00584 -0.00613 3.05582 D29 -1.10062 0.00036 -0.00029 -0.00590 -0.00619 -1.10681 D30 -1.04172 0.00035 -0.00035 -0.00509 -0.00544 -1.04716 D31 1.04450 0.00034 -0.00035 -0.00530 -0.00564 1.03886 D32 -3.11807 0.00034 -0.00035 -0.00536 -0.00571 -3.12377 D33 -0.00816 -0.00000 0.00000 -0.00010 -0.00010 -0.00826 D34 -3.13903 -0.00000 0.00000 -0.00018 -0.00018 -3.13920 D35 3.13038 -0.00000 -0.00000 0.00007 0.00006 3.13044 D36 -0.00048 0.00000 -0.00000 -0.00002 -0.00002 -0.00050 D37 -0.00192 -0.00000 0.00000 -0.00018 -0.00017 -0.00209 D38 -3.13242 0.00000 0.00000 -0.00001 -0.00000 -3.13242 D39 3.12889 -0.00000 -0.00000 -0.00009 -0.00009 3.12880 D40 -0.00161 0.00000 -0.00000 0.00008 0.00007 -0.00153 D41 0.00599 0.00000 -0.00000 0.00020 0.00019 0.00618 D42 -3.12784 0.00000 -0.00000 0.00014 0.00013 -3.12771 D43 3.13650 0.00000 -0.00000 0.00003 0.00002 3.13652 D44 0.00266 -0.00000 -0.00000 -0.00003 -0.00004 0.00263 D45 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00001 D46 -3.11506 0.00000 -0.00000 0.00012 0.00012 -3.11494 D47 3.13381 0.00000 0.00000 0.00012 0.00012 3.13393 D48 0.01881 0.00000 -0.00000 0.00018 0.00018 0.01899 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.009626 0.001800 NO RMS Displacement 0.002032 0.001200 NO Predicted change in Energy=-9.388948D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010889 0.101981 -0.068922 2 6 0 0.033321 0.173366 1.433779 3 6 0 1.344518 -0.240577 2.122834 4 6 0 2.654356 0.108197 1.420338 5 1 0 3.494263 -0.264602 2.010520 6 1 0 2.714067 -0.342468 0.429500 7 1 0 2.784143 1.187329 1.312005 8 6 0 -0.680496 -0.976482 -0.652634 9 6 0 -0.712596 -1.138437 -2.034395 10 6 0 -0.080438 -0.213801 -2.855851 11 6 0 0.579614 0.871719 -2.285580 12 6 0 0.614572 1.028846 -0.906511 13 1 0 1.109797 1.890225 -0.478312 14 1 0 1.064428 1.604817 -2.919372 15 1 0 -0.109304 -0.330076 -3.932625 16 1 0 -1.239923 -1.981265 -2.465219 17 1 0 -1.185732 -1.697728 -0.019104 18 1 0 1.337713 0.144750 3.142954 19 1 0 1.292159 -1.333878 2.211996 20 35 0 -0.457180 2.050976 2.041753 21 1 0 -0.786833 -0.401863 1.852676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505045 0.000000 3 C 2.599667 1.537980 0.000000 4 C 3.053108 2.621880 1.526703 0.000000 5 H 4.092010 3.535896 2.152811 1.092124 0.000000 6 H 2.805592 2.908791 2.180236 1.090149 1.764764 7 H 3.301082 2.934276 2.183777 1.092295 1.760766 8 C 1.397203 2.486927 3.513611 4.073694 5.002777 9 C 2.427780 3.782256 4.724450 4.982535 5.901067 10 C 2.805625 4.308569 5.178660 5.086116 6.038429 11 C 2.419662 3.823581 4.610466 4.315246 5.314403 12 C 1.397081 2.558644 3.364697 3.228396 4.298220 13 H 2.149734 2.786126 3.370664 3.027567 4.064879 14 H 3.397042 4.697038 5.376595 4.858069 5.805399 15 H 3.889031 5.391854 6.228177 6.040208 6.950608 16 H 3.404802 4.633117 5.546131 5.884625 6.737335 17 H 2.149812 2.664199 3.621237 4.481031 5.298639 18 H 3.483777 2.150240 1.090489 2.168477 2.469956 19 H 2.993696 2.112364 1.098180 2.135857 2.456258 20 Br 2.907353 2.033628 2.916145 3.720512 4.580041 21 H 2.132718 1.085824 2.154450 3.505547 4.286203 6 7 8 9 10 6 H 0.000000 7 H 1.767485 0.000000 8 C 3.618846 4.532727 0.000000 9 C 4.294924 5.369802 1.391591 0.000000 10 C 4.315013 5.247858 2.407471 1.389016 0.000000 11 C 3.660847 4.231096 2.769520 2.402838 1.392563 12 C 2.841356 3.107083 2.400624 2.780399 2.413947 13 H 2.895293 2.550046 3.384309 3.862034 3.390616 14 H 4.210484 4.586531 3.853047 3.386214 2.149913 15 H 5.196124 6.179053 3.391525 2.149578 1.083418 16 H 5.167116 6.364001 2.146628 1.083532 2.149634 17 H 4.152880 5.084812 1.084813 2.144310 3.386864 18 H 3.081325 2.555682 4.442614 5.714480 6.174574 19 H 2.486365 3.064717 3.496457 4.699903 5.368582 20 Br 4.287743 3.432870 4.058952 5.181947 5.409036 21 H 3.779585 3.945850 2.572561 3.956940 4.764933 11 12 13 14 15 11 C 0.000000 12 C 1.388432 0.000000 13 H 2.141183 1.081931 0.000000 14 H 1.083591 2.141431 2.458107 0.000000 15 H 2.152133 3.395296 4.283482 2.479544 0.000000 16 H 3.388584 3.863870 4.945444 4.286755 2.481532 17 H 3.854273 3.385675 4.284126 4.937771 4.283085 18 H 5.529211 4.207460 4.026437 6.241657 7.237619 19 H 5.059701 3.970727 4.203077 5.917663 6.381856 20 Br 4.603412 3.299342 2.971866 5.208369 6.440778 21 H 4.540303 3.409395 3.779468 5.497852 5.825281 16 17 18 19 20 16 H 0.000000 17 H 2.463090 0.000000 18 H 6.528074 4.445347 0.000000 19 H 5.357882 3.354123 1.747884 0.000000 20 Br 6.097905 4.339435 2.840419 3.813975 0.000000 21 H 4.619959 2.311265 2.545054 2.306507 2.482103 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5195047 0.5755497 0.5140301 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 747.9967252779 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.22D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.000639 0.001112 0.000361 Rot= 1.000000 0.000046 -0.000074 0.000224 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83143047 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001429719 -0.004093622 0.000234531 2 6 0.002078164 0.007607419 0.000601453 3 6 -0.000802987 -0.007277960 -0.002860248 4 6 0.000117500 0.003735888 0.002027116 5 1 0.000002945 0.000002664 0.000000366 6 1 -0.000000627 -0.000004650 -0.000002960 7 1 -0.000003357 -0.000008769 0.000001745 8 6 0.000018583 0.000023560 0.000041129 9 6 0.000016550 0.000011022 -0.000043251 10 6 -0.000033739 -0.000029963 0.000005386 11 6 0.000016803 0.000022055 0.000038374 12 6 0.000022269 0.000013545 -0.000031298 13 1 -0.000001630 -0.000002156 0.000006788 14 1 -0.000000329 -0.000004146 -0.000003411 15 1 0.000003708 0.000001003 -0.000002161 16 1 -0.000001898 0.000002140 0.000001141 17 1 -0.000001285 0.000000205 -0.000004357 18 1 0.000005990 -0.000001389 -0.000001708 19 1 -0.000002655 0.000007173 -0.000002896 20 35 -0.000000802 -0.000003854 -0.000003499 21 1 -0.000003485 -0.000000164 -0.000002240 ------------------------------------------------------------------- Cartesian Forces: Max 0.007607419 RMS 0.001600078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003777379 RMS 0.000624718 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 7 out of 61 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= -9.28D-07 DEPred=-9.39D-07 R= 9.89D-01 Trust test= 9.89D-01 RLast= 1.88D-02 DXMaxT set to 8.76D-01 ITU= 0 1 0 Eigenvalues --- 0.00295 0.00458 0.01344 0.01870 0.02156 Eigenvalues --- 0.02179 0.02201 0.02214 0.02227 0.02242 Eigenvalues --- 0.02353 0.02696 0.03809 0.04824 0.05340 Eigenvalues --- 0.05651 0.05803 0.08640 0.10788 0.11556 Eigenvalues --- 0.12844 0.15025 0.15525 0.15906 0.15991 Eigenvalues --- 0.15999 0.16012 0.16240 0.16549 0.18307 Eigenvalues --- 0.21832 0.22026 0.22522 0.23308 0.23768 Eigenvalues --- 0.26233 0.29383 0.33421 0.33897 0.34490 Eigenvalues --- 0.34564 0.34638 0.34959 0.35085 0.35467 Eigenvalues --- 0.35566 0.35577 0.35585 0.35893 0.37510 Eigenvalues --- 0.38273 0.42648 0.42787 0.46658 0.47092 Eigenvalues --- 0.474791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.46404370D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02862 -0.02862 Iteration 1 RMS(Cart)= 0.00015888 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84412 -0.00001 -0.00000 -0.00002 -0.00002 2.84410 R2 2.64033 -0.00003 0.00001 -0.00008 -0.00008 2.64025 R3 2.64010 0.00002 -0.00000 0.00005 0.00005 2.64015 R4 2.90636 -0.00000 0.00000 0.00001 0.00001 2.90637 R5 3.84300 -0.00000 0.00002 -0.00009 -0.00007 3.84293 R6 2.05191 0.00000 -0.00000 0.00001 0.00001 2.05192 R7 2.88505 0.00002 -0.00000 0.00009 0.00008 2.88513 R8 2.06073 -0.00000 0.00000 -0.00001 -0.00001 2.06072 R9 2.07526 -0.00001 0.00000 -0.00003 -0.00003 2.07523 R10 2.06382 0.00000 0.00000 0.00000 0.00000 2.06382 R11 2.06008 0.00000 -0.00000 0.00001 0.00001 2.06009 R12 2.06414 -0.00001 0.00000 -0.00002 -0.00002 2.06411 R13 2.62973 0.00003 -0.00000 0.00007 0.00006 2.62979 R14 2.05000 -0.00000 -0.00000 -0.00000 -0.00000 2.05000 R15 2.62486 -0.00003 0.00000 -0.00007 -0.00006 2.62480 R16 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R17 2.63156 0.00003 -0.00001 0.00007 0.00006 2.63163 R18 2.04736 0.00000 -0.00000 0.00001 0.00001 2.04737 R19 2.62376 -0.00002 0.00000 -0.00006 -0.00006 2.62370 R20 2.04769 -0.00000 0.00000 -0.00001 -0.00000 2.04769 R21 2.04455 -0.00000 -0.00000 -0.00000 -0.00000 2.04455 A1 2.05761 0.00001 -0.00001 0.00007 0.00005 2.05766 A2 2.15793 -0.00002 0.00001 -0.00010 -0.00008 2.15785 A3 2.06709 0.00001 -0.00000 0.00003 0.00003 2.06712 A4 2.04835 -0.00004 0.00000 -0.00010 -0.00010 2.04825 A5 1.91262 0.00140 -0.00001 0.00002 0.00001 1.91262 A6 1.91545 -0.00137 0.00002 -0.00002 0.00001 1.91546 A7 1.89672 0.00014 -0.00001 0.00007 0.00006 1.89679 A8 1.90554 -0.00011 0.00001 0.00003 0.00004 1.90558 A9 1.76359 -0.00001 -0.00003 0.00003 -0.00001 1.76359 A10 2.05308 -0.00004 -0.00001 -0.00007 -0.00007 2.05301 A11 1.89514 0.00010 0.00001 0.00006 0.00007 1.89521 A12 1.83763 -0.00001 0.00001 0.00001 0.00002 1.83765 A13 1.93379 -0.00137 0.00003 -0.00006 -0.00004 1.93376 A14 1.88147 0.00146 -0.00003 0.00005 0.00001 1.88148 A15 1.84994 -0.00003 -0.00001 0.00002 0.00002 1.84996 A16 1.91047 0.00001 0.00000 0.00004 0.00004 1.91051 A17 1.95064 -0.00000 -0.00000 0.00001 0.00000 1.95064 A18 1.95333 -0.00000 -0.00000 -0.00004 -0.00005 1.95329 A19 1.88381 -0.00000 -0.00001 0.00001 0.00000 1.88381 A20 1.87492 -0.00000 0.00001 -0.00002 -0.00001 1.87491 A21 1.88784 0.00000 0.00000 0.00001 0.00001 1.88786 A22 2.11263 -0.00000 -0.00000 -0.00001 -0.00001 2.11262 A23 2.08565 0.00000 -0.00000 0.00003 0.00003 2.08568 A24 2.08490 -0.00000 0.00000 -0.00002 -0.00002 2.08488 A25 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A26 2.09042 -0.00000 0.00000 -0.00001 -0.00001 2.09041 A27 2.09919 0.00000 -0.00000 0.00001 0.00001 2.09920 A28 2.08568 0.00000 0.00000 0.00001 0.00001 2.08569 A29 2.09925 0.00000 -0.00000 0.00001 0.00001 2.09926 A30 2.09820 -0.00000 -0.00000 -0.00001 -0.00001 2.09818 A31 2.10238 0.00000 0.00000 -0.00000 -0.00000 2.10238 A32 2.09430 -0.00001 0.00000 -0.00004 -0.00004 2.09426 A33 2.08648 0.00001 -0.00000 0.00005 0.00004 2.08652 A34 2.10497 -0.00000 0.00000 -0.00002 -0.00002 2.10496 A35 2.08959 -0.00001 0.00000 -0.00005 -0.00004 2.08954 A36 2.08832 0.00001 -0.00000 0.00006 0.00006 2.08838 D1 1.79302 -0.00093 -0.00005 0.00002 -0.00003 1.79299 D2 -2.31678 0.00046 -0.00007 0.00005 -0.00002 -2.31680 D3 -0.39503 0.00047 -0.00010 0.00008 -0.00001 -0.39505 D4 -1.31214 -0.00092 -0.00004 0.00007 0.00003 -1.31211 D5 0.86125 0.00046 -0.00006 0.00010 0.00004 0.86129 D6 2.78300 0.00047 -0.00009 0.00013 0.00005 2.78304 D7 -3.09287 -0.00000 0.00002 -0.00006 -0.00004 -3.09291 D8 0.05162 0.00000 0.00001 -0.00000 0.00001 0.05163 D9 0.01423 -0.00000 0.00001 -0.00011 -0.00010 0.01413 D10 -3.12447 -0.00000 0.00001 -0.00005 -0.00005 -3.12452 D11 3.09489 0.00000 -0.00002 0.00006 0.00005 3.09494 D12 -0.07336 -0.00000 -0.00002 -0.00003 -0.00005 -0.07341 D13 -0.01008 0.00000 -0.00001 0.00011 0.00010 -0.00997 D14 3.10485 0.00000 -0.00001 0.00002 0.00001 3.10486 D15 0.62832 0.00378 -0.00000 0.00000 0.00000 0.62832 D16 2.84119 0.00193 0.00004 -0.00009 -0.00004 2.84115 D17 -1.46702 0.00193 0.00004 -0.00003 0.00002 -1.46700 D18 -1.55301 0.00177 0.00001 0.00000 0.00001 -1.55300 D19 0.65986 -0.00008 0.00005 -0.00009 -0.00003 0.65983 D20 2.63483 -0.00007 0.00006 -0.00003 0.00003 2.63486 D21 2.82128 0.00176 0.00005 -0.00008 -0.00003 2.82125 D22 -1.24904 -0.00009 0.00009 -0.00017 -0.00008 -1.24911 D23 0.72594 -0.00008 0.00009 -0.00011 -0.00002 0.72592 D24 -3.11938 -0.00075 -0.00013 -0.00010 -0.00023 -3.11961 D25 -1.03336 -0.00075 -0.00014 -0.00006 -0.00020 -1.03356 D26 1.08719 -0.00075 -0.00014 -0.00008 -0.00021 1.08698 D27 0.96980 0.00041 -0.00017 -0.00007 -0.00024 0.96957 D28 3.05582 0.00041 -0.00018 -0.00003 -0.00021 3.05562 D29 -1.10681 0.00041 -0.00018 -0.00004 -0.00022 -1.10703 D30 -1.04716 0.00034 -0.00016 -0.00009 -0.00025 -1.04740 D31 1.03886 0.00034 -0.00016 -0.00005 -0.00022 1.03865 D32 -3.12377 0.00034 -0.00016 -0.00007 -0.00023 -3.12400 D33 -0.00826 0.00000 -0.00000 -0.00002 -0.00002 -0.00828 D34 -3.13920 0.00000 -0.00001 0.00007 0.00007 -3.13913 D35 3.13044 -0.00000 0.00000 -0.00008 -0.00007 3.13037 D36 -0.00050 0.00000 -0.00000 0.00002 0.00002 -0.00049 D37 -0.00209 0.00000 -0.00000 0.00014 0.00014 -0.00196 D38 -3.13242 -0.00000 -0.00000 -0.00000 -0.00000 -3.13242 D39 3.12880 0.00000 -0.00000 0.00005 0.00005 3.12884 D40 -0.00153 -0.00000 0.00000 -0.00009 -0.00009 -0.00162 D41 0.00618 -0.00000 0.00001 -0.00014 -0.00013 0.00605 D42 -3.12771 -0.00000 0.00000 -0.00009 -0.00009 -3.12780 D43 3.13652 0.00000 0.00000 0.00000 0.00001 3.13652 D44 0.00263 0.00000 -0.00000 0.00005 0.00005 0.00268 D45 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D46 -3.11494 0.00000 0.00000 0.00010 0.00010 -3.11483 D47 3.13393 -0.00000 0.00000 -0.00004 -0.00004 3.13390 D48 0.01899 0.00000 0.00001 0.00005 0.00006 0.01904 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000772 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-2.245032D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.505 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3972 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3971 -DE/DX = 0.0 ! ! R4 R(2,3) 1.538 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0336 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0858 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5267 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0905 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0982 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0921 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0901 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0923 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3916 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0848 -DE/DX = 0.0 ! ! R15 R(9,10) 1.389 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3926 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3884 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,8) 117.8922 -DE/DX = 0.0 ! ! A2 A(2,1,12) 123.6402 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.4357 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.3616 -DE/DX = 0.0 ! ! A5 A(1,2,20) 109.5848 -DE/DX = 0.0014 ! ! A6 A(1,2,21) 109.7472 -DE/DX = -0.0014 ! ! A7 A(3,2,20) 108.6742 -DE/DX = 0.0001 ! ! A8 A(3,2,21) 109.1793 -DE/DX = -0.0001 ! ! A9 A(20,2,21) 101.0464 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.6328 -DE/DX = 0.0 ! ! A11 A(2,3,18) 108.5838 -DE/DX = 0.0001 ! ! A12 A(2,3,19) 105.2885 -DE/DX = 0.0 ! ! A13 A(4,3,18) 110.7982 -DE/DX = -0.0014 ! ! A14 A(4,3,19) 107.8002 -DE/DX = 0.0015 ! ! A15 A(18,3,19) 105.9938 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.4616 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.7634 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.9177 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.9346 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.4249 -DE/DX = 0.0 ! ! A21 A(6,4,7) 108.1655 -DE/DX = 0.0 ! ! A22 A(1,8,9) 121.0448 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.4991 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.4559 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.9501 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7724 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.2746 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.5009 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2782 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.2178 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.4576 -DE/DX = 0.0 ! ! A32 A(10,11,14) 119.9946 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.5463 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6061 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.7246 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.6518 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 102.7322 -DE/DX = -0.0009 ! ! D2 D(8,1,2,20) -132.742 -DE/DX = 0.0005 ! ! D3 D(8,1,2,21) -22.6337 -DE/DX = 0.0005 ! ! D4 D(12,1,2,3) -75.18 -DE/DX = -0.0009 ! ! D5 D(12,1,2,20) 49.3458 -DE/DX = 0.0005 ! ! D6 D(12,1,2,21) 159.4541 -DE/DX = 0.0005 ! ! D7 D(2,1,8,9) -177.2081 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 2.9575 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.8153 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.0191 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 177.3243 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -4.2035 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.5773 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 177.8949 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 36.0002 -DE/DX = 0.0038 ! ! D16 D(1,2,3,18) 162.7883 -DE/DX = 0.0019 ! ! D17 D(1,2,3,19) -84.0541 -DE/DX = 0.0019 ! ! D18 D(20,2,3,4) -88.9809 -DE/DX = 0.0018 ! ! D19 D(20,2,3,18) 37.8073 -DE/DX = -0.0001 ! ! D20 D(20,2,3,19) 150.9649 -DE/DX = -0.0001 ! ! D21 D(21,2,3,4) 161.6474 -DE/DX = 0.0018 ! ! D22 D(21,2,3,18) -71.5645 -DE/DX = -0.0001 ! ! D23 D(21,2,3,19) 41.5931 -DE/DX = -0.0001 ! ! D24 D(2,3,4,5) -178.7273 -DE/DX = -0.0007 ! ! D25 D(2,3,4,6) -59.2071 -DE/DX = -0.0007 ! ! D26 D(2,3,4,7) 62.2914 -DE/DX = -0.0007 ! ! D27 D(18,3,4,5) 55.5656 -DE/DX = 0.0004 ! ! D28 D(18,3,4,6) 175.0858 -DE/DX = 0.0004 ! ! D29 D(18,3,4,7) -63.4157 -DE/DX = 0.0004 ! ! D30 D(19,3,4,5) -59.9978 -DE/DX = 0.0003 ! ! D31 D(19,3,4,6) 59.5224 -DE/DX = 0.0003 ! ! D32 D(19,3,4,7) -178.9791 -DE/DX = 0.0003 ! ! D33 D(1,8,9,10) -0.4733 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) -179.8631 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.3611 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.0287 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.1198 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.4745 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.2669 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) -0.0878 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.3542 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.2046 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.7093 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.1505 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) 0.0004 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.4729 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.5612 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 1.0879 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01581801 RMS(Int)= 0.00825071 Iteration 2 RMS(Cart)= 0.00020400 RMS(Int)= 0.00824979 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00824979 Iteration 1 RMS(Cart)= 0.01033848 RMS(Int)= 0.00537617 Iteration 2 RMS(Cart)= 0.00675079 RMS(Int)= 0.00595505 Iteration 3 RMS(Cart)= 0.00440443 RMS(Int)= 0.00684100 Iteration 4 RMS(Cart)= 0.00287225 RMS(Int)= 0.00756212 Iteration 5 RMS(Cart)= 0.00187256 RMS(Int)= 0.00807634 Iteration 6 RMS(Cart)= 0.00122062 RMS(Int)= 0.00842664 Iteration 7 RMS(Cart)= 0.00079557 RMS(Int)= 0.00866056 Iteration 8 RMS(Cart)= 0.00051850 RMS(Int)= 0.00881518 Iteration 9 RMS(Cart)= 0.00033791 RMS(Int)= 0.00891681 Iteration 10 RMS(Cart)= 0.00022022 RMS(Int)= 0.00898341 Iteration 11 RMS(Cart)= 0.00014351 RMS(Int)= 0.00902695 Iteration 12 RMS(Cart)= 0.00009352 RMS(Int)= 0.00905539 Iteration 13 RMS(Cart)= 0.00006095 RMS(Int)= 0.00907395 Iteration 14 RMS(Cart)= 0.00003972 RMS(Int)= 0.00908606 Iteration 15 RMS(Cart)= 0.00002588 RMS(Int)= 0.00909395 Iteration 16 RMS(Cart)= 0.00001687 RMS(Int)= 0.00909910 Iteration 17 RMS(Cart)= 0.00001099 RMS(Int)= 0.00910245 Iteration 18 RMS(Cart)= 0.00000716 RMS(Int)= 0.00910464 Iteration 19 RMS(Cart)= 0.00000467 RMS(Int)= 0.00910606 Iteration 20 RMS(Cart)= 0.00000304 RMS(Int)= 0.00910699 Iteration 21 RMS(Cart)= 0.00000198 RMS(Int)= 0.00910759 Iteration 22 RMS(Cart)= 0.00000129 RMS(Int)= 0.00910799 Iteration 23 RMS(Cart)= 0.00000084 RMS(Int)= 0.00910825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007061 0.105757 -0.082082 2 6 0 0.048243 0.187666 1.419712 3 6 0 1.346943 -0.270645 2.104489 4 6 0 2.668689 0.144713 1.462492 5 1 0 3.499198 -0.249760 2.051930 6 1 0 2.764098 -0.241594 0.447288 7 1 0 2.780660 1.230840 1.425578 8 6 0 -0.693977 -0.968474 -0.653289 9 6 0 -0.737473 -1.140105 -2.033611 10 6 0 -0.099477 -0.229458 -2.866069 11 6 0 0.578034 0.851828 -2.308244 12 6 0 0.624313 1.018568 -0.930661 13 1 0 1.133116 1.876778 -0.512102 14 1 0 1.067661 1.574112 -2.950704 15 1 0 -0.137091 -0.353213 -3.941748 16 1 0 -1.278224 -1.979378 -2.454651 17 1 0 -1.203889 -1.678696 -0.011098 18 1 0 1.338331 0.075580 3.138591 19 1 0 1.277714 -1.365689 2.151813 20 35 0 -0.429130 2.046668 2.092126 21 1 0 -0.781121 -0.394472 1.810067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505042 0.000000 3 C 2.599249 1.538048 0.000000 4 C 3.089800 2.621147 1.526989 0.000000 5 H 4.119981 3.535552 2.152998 1.092150 0.000000 6 H 2.842570 2.916460 2.180709 1.090401 1.765026 7 H 3.363069 2.924782 2.184244 1.092507 1.760906 8 C 1.397177 2.486942 3.501094 4.125922 5.041574 9 C 2.427785 3.782296 4.714300 5.047319 5.952625 10 C 2.805619 4.308565 5.176899 5.151620 6.094062 11 C 2.419661 3.823538 4.617725 4.369131 5.362632 12 C 1.397120 2.558614 3.375856 3.266539 4.332374 13 H 2.149752 2.786028 3.391710 3.042540 4.085923 14 H 3.397071 4.697018 5.388516 4.907420 5.853651 15 H 3.889033 5.391859 6.226247 6.109512 7.011239 16 H 3.404809 4.633171 5.531458 5.952637 6.791510 17 H 2.149816 2.664274 3.600702 4.526936 5.330756 18 H 3.490519 2.152077 1.090556 2.141014 2.440496 19 H 2.967505 2.111986 1.098250 2.165938 2.488024 20 Br 2.944903 2.033694 2.919679 3.689222 4.550490 21 H 2.104667 1.085866 2.151900 3.508948 4.289588 6 7 8 9 10 6 H 0.000000 7 H 1.767876 0.000000 8 C 3.701068 4.607794 0.000000 9 C 4.384425 5.473996 1.391632 0.000000 10 C 4.379332 5.370837 2.407483 1.388994 0.000000 11 C 3.683396 4.351625 2.769547 2.402869 1.392612 12 C 2.839970 3.201055 2.400658 2.780437 2.413969 13 H 2.840427 2.624164 3.384325 3.862082 3.390675 14 H 4.209636 4.712117 3.853081 3.386229 2.149939 15 H 5.262413 6.311155 3.391553 2.149568 1.083427 16 H 5.270817 6.468092 2.146666 1.083542 2.149635 17 H 4.245032 5.138683 1.084820 2.144337 3.386869 18 H 3.062111 2.519792 4.427039 5.704255 6.181932 19 H 2.525536 3.086782 3.451658 4.650768 5.326051 20 Br 4.258913 3.378256 4.086382 5.222289 5.465631 21 H 3.801199 3.933923 2.530849 3.915576 4.728437 11 12 13 14 15 11 C 0.000000 12 C 1.388409 0.000000 13 H 2.141207 1.081941 0.000000 14 H 1.083598 2.141439 2.458185 0.000000 15 H 2.152175 3.395314 4.283545 2.479552 0.000000 16 H 3.388636 3.863919 4.945502 4.286786 2.481542 17 H 3.854307 3.385728 4.284156 4.937812 4.283103 18 H 5.554155 4.237672 4.076026 6.276813 7.245132 19 H 5.029816 3.951362 4.198921 5.892558 6.337055 20 Br 4.669612 3.362138 3.041624 5.281461 6.500180 21 H 4.512323 3.388734 3.770324 5.473414 5.787905 16 17 18 19 20 16 H 0.000000 17 H 2.463105 0.000000 18 H 6.507962 4.411452 0.000000 19 H 5.303673 3.306737 1.747759 0.000000 20 Br 6.132143 4.347658 2.846787 3.815895 0.000000 21 H 4.576774 2.268173 2.545192 2.301924 2.482461 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5319411 0.5643849 0.5069499 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 745.5641695757 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.24D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.008016 0.000204 0.023635 Rot= 0.999993 -0.001914 -0.002962 0.001215 Ang= -0.43 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83192945 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000468514 0.000257218 -0.000084718 2 6 -0.000657407 0.001782971 0.001625589 3 6 -0.000448552 -0.001326055 -0.000409304 4 6 -0.000251854 -0.000171320 -0.000406417 5 1 0.000069052 -0.000016894 -0.000171548 6 1 0.000523818 0.000095249 -0.000197778 7 1 -0.000796055 -0.000175867 0.000290299 8 6 -0.000156628 -0.000001933 0.000002587 9 6 0.000107596 -0.000038429 0.000260100 10 6 0.000132781 0.000197717 0.000050734 11 6 0.000018938 0.000126303 -0.000321133 12 6 -0.000149634 -0.000059961 0.000181581 13 1 0.000099573 0.000140399 0.000227008 14 1 -0.000010876 -0.000017817 -0.000047486 15 1 0.000007290 0.000006996 0.000010133 16 1 0.000016490 0.000001353 0.000035267 17 1 -0.000056478 -0.000003527 -0.000016378 18 1 -0.002650600 -0.000944998 0.000829696 19 1 0.002583018 0.000488221 -0.001664338 20 35 0.000902449 -0.001093219 -0.003075696 21 1 0.000248567 0.000753592 0.002881805 ------------------------------------------------------------------- Cartesian Forces: Max 0.003075696 RMS 0.000883365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002530261 RMS 0.000802446 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 8 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00295 0.00460 0.01340 0.01870 0.02156 Eigenvalues --- 0.02179 0.02201 0.02214 0.02227 0.02242 Eigenvalues --- 0.02351 0.02695 0.03824 0.04874 0.05288 Eigenvalues --- 0.05649 0.05737 0.08609 0.10749 0.11533 Eigenvalues --- 0.12837 0.15018 0.15519 0.15905 0.15991 Eigenvalues --- 0.15999 0.16012 0.16239 0.16544 0.18469 Eigenvalues --- 0.21853 0.22026 0.22603 0.23297 0.23764 Eigenvalues --- 0.26244 0.29377 0.33433 0.33896 0.34480 Eigenvalues --- 0.34564 0.34637 0.34963 0.35085 0.35467 Eigenvalues --- 0.35567 0.35577 0.35585 0.35894 0.37498 Eigenvalues --- 0.38263 0.42648 0.42789 0.46658 0.47094 Eigenvalues --- 0.474791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.10031085D-03 EMin= 2.94906069D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02369132 RMS(Int)= 0.00047259 Iteration 2 RMS(Cart)= 0.00059741 RMS(Int)= 0.00011329 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00011329 Iteration 1 RMS(Cart)= 0.00000398 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000259 Iteration 4 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000287 Iteration 5 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84412 -0.00035 0.00000 0.00013 0.00013 2.84424 R2 2.64028 -0.00016 0.00000 -0.00086 -0.00086 2.63942 R3 2.64017 -0.00003 0.00000 0.00050 0.00050 2.64067 R4 2.90649 -0.00098 0.00000 -0.00544 -0.00544 2.90105 R5 3.84313 -0.00223 0.00000 -0.00509 -0.00509 3.83804 R6 2.05199 0.00044 0.00000 0.00064 0.00064 2.05263 R7 2.88559 -0.00026 0.00000 -0.00016 -0.00016 2.88543 R8 2.06085 0.00051 0.00000 0.00087 0.00087 2.06172 R9 2.07539 -0.00072 0.00000 -0.00006 -0.00006 2.07533 R10 2.06386 -0.00003 0.00000 -0.00012 -0.00012 2.06375 R11 2.06056 0.00020 0.00000 -0.00026 -0.00026 2.06029 R12 2.06454 -0.00027 0.00000 -0.00061 -0.00061 2.06393 R13 2.62980 -0.00015 0.00000 0.00047 0.00047 2.63027 R14 2.05001 0.00002 0.00000 -0.00002 -0.00002 2.04999 R15 2.62482 0.00027 0.00000 -0.00053 -0.00053 2.62429 R16 2.04760 -0.00002 0.00000 -0.00004 -0.00004 2.04755 R17 2.63166 -0.00013 0.00000 0.00047 0.00047 2.63213 R18 2.04738 -0.00001 0.00000 0.00005 0.00005 2.04743 R19 2.62371 0.00012 0.00000 -0.00035 -0.00035 2.62336 R20 2.04770 0.00001 0.00000 -0.00007 -0.00007 2.04763 R21 2.04457 0.00025 0.00000 -0.00005 -0.00005 2.04452 A1 2.05766 0.00056 0.00000 0.00069 0.00069 2.05835 A2 2.15784 -0.00081 0.00000 -0.00108 -0.00108 2.15676 A3 2.06713 0.00026 0.00000 0.00036 0.00036 2.06748 A4 2.04775 -0.00106 0.00000 -0.00362 -0.00397 2.04378 A5 1.95093 -0.00253 0.00000 -0.03172 -0.03182 1.91911 A6 1.87703 0.00224 0.00000 0.03627 0.03633 1.91336 A7 1.90010 0.00252 0.00000 -0.00190 -0.00233 1.89777 A8 1.90193 -0.00122 0.00000 0.00112 0.00088 1.90282 A9 1.76390 0.00022 0.00000 0.00233 0.00265 1.76655 A10 2.05177 -0.00118 0.00000 -0.00030 -0.00055 2.05123 A11 1.89748 -0.00142 0.00000 -0.00615 -0.00643 1.89106 A12 1.83700 0.00202 0.00000 0.00164 0.00134 1.83834 A13 1.89563 0.00198 0.00000 0.03508 0.03518 1.93081 A14 1.92186 -0.00129 0.00000 -0.03376 -0.03372 1.88814 A15 1.84959 -0.00007 0.00000 0.00246 0.00277 1.85236 A16 1.91035 0.00029 0.00000 0.00218 0.00218 1.91254 A17 1.95068 0.00096 0.00000 0.00029 0.00029 1.95097 A18 1.95341 -0.00139 0.00000 -0.00384 -0.00384 1.94957 A19 1.88387 -0.00043 0.00000 -0.00090 -0.00090 1.88298 A20 1.87484 0.00041 0.00000 0.00078 0.00078 1.87562 A21 1.88787 0.00016 0.00000 0.00157 0.00157 1.88944 A22 2.11262 -0.00028 0.00000 -0.00021 -0.00021 2.11241 A23 2.08569 0.00017 0.00000 0.00036 0.00036 2.08605 A24 2.08488 0.00011 0.00000 -0.00015 -0.00015 2.08472 A25 2.09352 0.00013 0.00000 0.00008 0.00008 2.09359 A26 2.09041 -0.00009 0.00000 -0.00016 -0.00016 2.09025 A27 2.09921 -0.00004 0.00000 0.00007 0.00007 2.09928 A28 2.08569 0.00010 0.00000 0.00009 0.00009 2.08578 A29 2.09926 -0.00004 0.00000 0.00003 0.00003 2.09928 A30 2.09818 -0.00006 0.00000 -0.00010 -0.00010 2.09808 A31 2.10238 -0.00027 0.00000 -0.00012 -0.00012 2.10226 A32 2.09426 0.00008 0.00000 -0.00039 -0.00039 2.09387 A33 2.08652 0.00018 0.00000 0.00051 0.00051 2.08702 A34 2.10495 0.00005 0.00000 -0.00018 -0.00018 2.10477 A35 2.08955 -0.00017 0.00000 -0.00049 -0.00049 2.08906 A36 2.08838 0.00012 0.00000 0.00065 0.00065 2.08903 D1 1.76727 -0.00029 0.00000 0.01809 0.01804 1.78530 D2 -2.30354 -0.00000 0.00000 -0.01777 -0.01747 -2.32101 D3 -0.38255 0.00024 0.00000 -0.01071 -0.01095 -0.39350 D4 -1.33783 -0.00033 0.00000 0.01930 0.01925 -1.31858 D5 0.87455 -0.00003 0.00000 -0.01656 -0.01626 0.85829 D6 2.79554 0.00021 0.00000 -0.00950 -0.00974 2.78580 D7 -3.09291 0.00006 0.00000 0.00037 0.00037 -3.09254 D8 0.05163 0.00002 0.00000 0.00083 0.00083 0.05246 D9 0.01413 0.00007 0.00000 -0.00081 -0.00081 0.01332 D10 -3.12452 0.00003 0.00000 -0.00035 -0.00035 -3.12487 D11 3.09494 0.00001 0.00000 -0.00036 -0.00036 3.09458 D12 -0.07341 0.00002 0.00000 -0.00140 -0.00140 -0.07481 D13 -0.00997 -0.00002 0.00000 0.00085 0.00085 -0.00912 D14 3.10486 -0.00002 0.00000 -0.00019 -0.00019 3.10467 D15 0.73303 -0.00044 0.00000 0.00000 0.00001 0.73304 D16 2.89450 0.00013 0.00000 0.04218 0.04213 2.93663 D17 -1.41340 0.00041 0.00000 0.04307 0.04311 -1.37029 D18 -1.50392 0.00166 0.00000 0.04937 0.04940 -1.45452 D19 0.65754 0.00224 0.00000 0.09156 0.09152 0.74906 D20 2.63284 0.00252 0.00000 0.09245 0.09250 2.72534 D21 2.87010 0.00077 0.00000 0.04705 0.04703 2.91713 D22 -1.25162 0.00135 0.00000 0.08923 0.08915 -1.16247 D23 0.72367 0.00163 0.00000 0.09012 0.09013 0.81380 D24 -3.14030 -0.00080 0.00000 0.00509 0.00510 -3.13520 D25 -1.05426 -0.00053 0.00000 0.00560 0.00561 -1.04866 D26 1.06640 -0.00063 0.00000 0.00510 0.00511 1.07150 D27 0.98049 0.00033 0.00000 -0.01632 -0.01651 0.96398 D28 3.06653 0.00060 0.00000 -0.01581 -0.01600 3.05053 D29 -1.09600 0.00050 0.00000 -0.01631 -0.01650 -1.11250 D30 -1.03765 -0.00000 0.00000 -0.02064 -0.02045 -1.05810 D31 1.04839 0.00026 0.00000 -0.02013 -0.01995 1.02844 D32 -3.11414 0.00017 0.00000 -0.02063 -0.02044 -3.13458 D33 -0.00828 -0.00006 0.00000 -0.00038 -0.00038 -0.00867 D34 -3.13913 -0.00004 0.00000 0.00072 0.00072 -3.13841 D35 3.13037 -0.00003 0.00000 -0.00084 -0.00084 3.12953 D36 -0.00049 -0.00000 0.00000 0.00026 0.00026 -0.00022 D37 -0.00196 0.00001 0.00000 0.00153 0.00153 -0.00042 D38 -3.13242 0.00002 0.00000 0.00009 0.00009 -3.13234 D39 3.12884 -0.00001 0.00000 0.00042 0.00042 3.12927 D40 -0.00162 -0.00000 0.00000 -0.00102 -0.00102 -0.00265 D41 0.00605 0.00003 0.00000 -0.00149 -0.00149 0.00456 D42 -3.12780 0.00000 0.00000 -0.00093 -0.00093 -3.12873 D43 3.13652 0.00002 0.00000 -0.00005 -0.00005 3.13648 D44 0.00268 -0.00000 0.00000 0.00051 0.00051 0.00319 D45 0.00002 -0.00003 0.00000 0.00029 0.00029 0.00031 D46 -3.11483 -0.00003 0.00000 0.00135 0.00135 -3.11349 D47 3.13390 -0.00000 0.00000 -0.00027 -0.00027 3.13362 D48 0.01904 -0.00000 0.00000 0.00079 0.00079 0.01983 Item Value Threshold Converged? Maximum Force 0.002537 0.000450 NO RMS Force 0.000803 0.000300 NO Maximum Displacement 0.101986 0.001800 NO RMS Displacement 0.023793 0.001200 NO Predicted change in Energy=-5.772295D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009594 0.096430 -0.076288 2 6 0 0.043582 0.174413 1.425858 3 6 0 1.346756 -0.271829 2.103607 4 6 0 2.661509 0.161200 1.459136 5 1 0 3.499865 -0.229818 2.039583 6 1 0 2.755604 -0.214632 0.440035 7 1 0 2.759668 1.248656 1.433207 8 6 0 -0.702336 -0.971067 -0.651954 9 6 0 -0.743487 -1.138374 -2.033128 10 6 0 -0.097598 -0.229730 -2.861207 11 6 0 0.587314 0.844672 -2.298520 12 6 0 0.631289 1.007040 -0.920526 13 1 0 1.144649 1.860324 -0.497555 14 1 0 1.083836 1.564802 -2.938034 15 1 0 -0.133413 -0.350071 -3.937362 16 1 0 -1.289560 -1.972281 -2.457882 17 1 0 -1.219215 -1.679443 -0.013322 18 1 0 1.312243 0.035045 3.150006 19 1 0 1.311557 -1.369482 2.106195 20 35 0 -0.397619 2.059990 2.038157 21 1 0 -0.785490 -0.384819 1.849821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505109 0.000000 3 C 2.593693 1.535168 0.000000 4 C 3.081641 2.618172 1.526903 0.000000 5 H 4.110918 3.533547 2.154470 1.092088 0.000000 6 H 2.830136 2.911747 2.180733 1.090261 1.764287 7 H 3.357828 2.920818 2.181199 1.092184 1.761098 8 C 1.396722 2.487131 3.504402 4.129670 5.045029 9 C 2.427460 3.782522 4.715146 5.047653 5.951344 10 C 2.805334 4.308387 5.170814 5.141095 6.079432 11 C 2.419603 3.823073 4.604569 4.346193 5.334475 12 C 1.397383 2.558161 3.360474 3.240374 4.303579 13 H 2.149666 2.784630 3.369417 3.002753 4.043861 14 H 3.397248 4.696687 5.372196 4.877935 5.816746 15 H 3.888777 5.391711 6.220155 6.098784 6.995645 16 H 3.404390 4.633465 5.536143 5.958667 6.797203 17 H 2.149622 2.665085 3.612060 4.540498 5.346546 18 H 3.487119 2.145136 1.091015 2.166905 2.467566 19 H 2.942375 2.110504 1.098220 2.141038 2.468190 20 Br 2.911531 2.031003 2.912819 3.646770 4.520355 21 H 2.131551 1.086207 2.150268 3.511777 4.292355 6 7 8 9 10 6 H 0.000000 7 H 1.768507 0.000000 8 C 3.704319 4.610915 0.000000 9 C 4.383318 5.475901 1.391879 0.000000 10 C 4.363392 5.365779 2.407506 1.388712 0.000000 11 C 3.650109 4.336832 2.769708 2.402901 1.392861 12 C 2.802914 3.182520 2.400748 2.780413 2.413943 13 H 2.789211 2.590418 3.384076 3.862025 3.390923 14 H 4.168039 4.692133 3.853207 3.386019 2.149892 15 H 5.246558 6.306255 3.391639 2.149353 1.083454 16 H 5.277368 6.473890 2.146774 1.083519 2.149402 17 H 4.260328 5.147593 1.084810 2.144456 3.386760 18 H 3.080515 2.552506 4.418789 5.698055 6.180004 19 H 2.488983 3.066689 3.438297 4.627161 5.287706 20 Br 4.203656 3.315523 4.064094 5.188885 5.416328 21 H 3.815207 3.925551 2.570891 3.955616 4.763511 11 12 13 14 15 11 C 0.000000 12 C 1.388224 0.000000 13 H 2.141413 1.081914 0.000000 14 H 1.083559 2.141550 2.459059 0.000000 15 H 2.152362 3.395264 4.283873 2.479333 0.000000 16 H 3.388699 3.863869 4.945414 4.286550 2.481351 17 H 3.854457 3.385938 4.283957 4.937926 4.283023 18 H 5.555849 4.240013 4.082209 6.281446 7.243551 19 H 4.982822 3.907897 4.151990 5.840045 6.296961 20 Br 4.610191 3.304719 2.974608 5.215592 6.448646 21 H 4.539270 3.408718 3.778396 5.497177 5.823907 16 17 18 19 20 16 H 0.000000 17 H 2.463042 0.000000 18 H 6.499781 4.399363 0.000000 19 H 5.287719 3.315605 1.749926 0.000000 20 Br 6.104846 4.343610 2.874063 3.832387 0.000000 21 H 4.618487 2.309863 2.503448 2.330858 2.482541 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5349960 0.5724356 0.5148040 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 748.4283091477 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.22D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.009556 0.001577 -0.022043 Rot= 0.999985 0.003731 0.000373 0.004015 Ang= 0.63 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83249151 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001072489 -0.003098134 0.000213108 2 6 0.001815050 0.006113790 0.000557186 3 6 -0.000383698 -0.005755440 -0.002783867 4 6 -0.000111874 0.002856451 0.002052690 5 1 -0.000045180 -0.000030390 0.000014492 6 1 0.000011929 -0.000006500 0.000055001 7 1 0.000001188 0.000059856 -0.000035943 8 6 -0.000137688 -0.000166805 -0.000245072 9 6 -0.000156454 -0.000028139 0.000265542 10 6 0.000301789 0.000153727 -0.000034033 11 6 -0.000134997 -0.000124474 -0.000257146 12 6 -0.000161225 -0.000068275 0.000155431 13 1 0.000016445 0.000010473 -0.000051878 14 1 0.000019542 0.000031863 0.000008986 15 1 -0.000011287 0.000021762 0.000019972 16 1 0.000009639 -0.000016108 -0.000001724 17 1 0.000003759 -0.000002017 0.000017375 18 1 -0.000017282 -0.000068358 0.000045200 19 1 0.000091691 -0.000012581 -0.000043164 20 35 -0.000048175 0.000030452 0.000004515 21 1 0.000009316 0.000098847 0.000043328 ------------------------------------------------------------------- Cartesian Forces: Max 0.006113790 RMS 0.001295340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003183927 RMS 0.000530833 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 8 out of 61 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= -5.62D-04 DEPred=-5.77D-04 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 1.4733D+00 6.6931D-01 Trust test= 9.74D-01 RLast= 2.23D-01 DXMaxT set to 8.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.00459 0.01398 0.01871 0.02157 Eigenvalues --- 0.02179 0.02201 0.02214 0.02227 0.02241 Eigenvalues --- 0.02352 0.02695 0.03820 0.04837 0.05350 Eigenvalues --- 0.05650 0.05815 0.08622 0.10701 0.11512 Eigenvalues --- 0.12846 0.15036 0.15515 0.15920 0.15991 Eigenvalues --- 0.15999 0.16012 0.16251 0.16541 0.18283 Eigenvalues --- 0.21840 0.22026 0.22516 0.23309 0.23782 Eigenvalues --- 0.26242 0.29353 0.33447 0.33896 0.34499 Eigenvalues --- 0.34563 0.34646 0.34957 0.35087 0.35467 Eigenvalues --- 0.35567 0.35577 0.35585 0.35891 0.37566 Eigenvalues --- 0.38327 0.42650 0.42793 0.46658 0.47090 Eigenvalues --- 0.474781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.90793263D-06 EMin= 2.94447328D-03 Quartic linear search produced a step of 0.01111. Iteration 1 RMS(Cart)= 0.00205032 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84424 0.00012 0.00000 0.00024 0.00025 2.84449 R2 2.63942 0.00020 -0.00001 0.00068 0.00067 2.64009 R3 2.64067 -0.00006 0.00001 -0.00035 -0.00035 2.64032 R4 2.90105 0.00017 -0.00006 0.00033 0.00027 2.90132 R5 3.83804 0.00004 -0.00006 0.00079 0.00073 3.83877 R6 2.05263 -0.00004 0.00001 -0.00016 -0.00015 2.05248 R7 2.88543 -0.00019 -0.00000 -0.00067 -0.00067 2.88476 R8 2.06172 0.00002 0.00001 0.00004 0.00005 2.06177 R9 2.07533 0.00001 -0.00000 0.00010 0.00010 2.07544 R10 2.06375 -0.00002 -0.00000 -0.00005 -0.00005 2.06370 R11 2.06029 -0.00005 -0.00000 -0.00009 -0.00009 2.06021 R12 2.06393 0.00006 -0.00001 0.00017 0.00016 2.06409 R13 2.63027 -0.00015 0.00001 -0.00047 -0.00047 2.62980 R14 2.04999 0.00001 -0.00000 0.00002 0.00002 2.05001 R15 2.62429 0.00018 -0.00001 0.00053 0.00052 2.62480 R16 2.04755 0.00001 -0.00000 0.00002 0.00002 2.04758 R17 2.63213 -0.00019 0.00001 -0.00056 -0.00055 2.63157 R18 2.04743 -0.00002 0.00000 -0.00006 -0.00006 2.04737 R19 2.62336 0.00015 -0.00000 0.00046 0.00045 2.62382 R20 2.04763 0.00002 -0.00000 0.00007 0.00007 2.04770 R21 2.04452 -0.00000 -0.00000 0.00001 0.00001 2.04453 A1 2.05835 -0.00013 0.00001 -0.00074 -0.00073 2.05762 A2 2.15676 0.00019 -0.00001 0.00099 0.00097 2.15773 A3 2.06748 -0.00007 0.00000 -0.00025 -0.00024 2.06724 A4 2.04378 0.00019 -0.00004 0.00048 0.00043 2.04421 A5 1.91911 0.00109 -0.00035 0.00014 -0.00022 1.91889 A6 1.91336 -0.00121 0.00040 0.00013 0.00053 1.91389 A7 1.89777 0.00011 -0.00003 -0.00010 -0.00013 1.89763 A8 1.90282 -0.00019 0.00001 0.00008 0.00008 1.90290 A9 1.76655 -0.00002 0.00003 -0.00093 -0.00089 1.76566 A10 2.05123 0.00013 -0.00001 0.00012 0.00011 2.05134 A11 1.89106 0.00001 -0.00007 0.00025 0.00017 1.89123 A12 1.83834 -0.00000 0.00001 -0.00000 0.00001 1.83835 A13 1.93081 -0.00118 0.00039 0.00056 0.00095 1.93176 A14 1.88814 0.00111 -0.00037 -0.00083 -0.00121 1.88693 A15 1.85236 -0.00000 0.00003 -0.00017 -0.00014 1.85222 A16 1.91254 -0.00008 0.00002 -0.00045 -0.00043 1.91211 A17 1.95097 0.00001 0.00000 -0.00029 -0.00029 1.95068 A18 1.94957 0.00004 -0.00004 0.00059 0.00054 1.95011 A19 1.88298 0.00001 -0.00001 -0.00006 -0.00007 1.88290 A20 1.87562 0.00003 0.00001 0.00029 0.00030 1.87592 A21 1.88944 -0.00001 0.00002 -0.00006 -0.00004 1.88940 A22 2.11241 0.00001 -0.00000 0.00006 0.00006 2.11247 A23 2.08605 -0.00002 0.00000 -0.00017 -0.00017 2.08589 A24 2.08472 0.00001 -0.00000 0.00011 0.00011 2.08483 A25 2.09359 0.00001 0.00000 0.00003 0.00003 2.09363 A26 2.09025 -0.00001 -0.00000 0.00002 0.00001 2.09027 A27 2.09928 -0.00001 0.00000 -0.00003 -0.00003 2.09924 A28 2.08578 0.00001 0.00000 -0.00002 -0.00002 2.08576 A29 2.09928 0.00001 0.00000 0.00004 0.00004 2.09932 A30 2.09808 -0.00001 -0.00000 -0.00003 -0.00003 2.09805 A31 2.10226 -0.00001 -0.00000 -0.00001 -0.00001 2.10225 A32 2.09387 0.00003 -0.00000 0.00029 0.00029 2.09416 A33 2.08702 -0.00003 0.00001 -0.00028 -0.00027 2.08675 A34 2.10477 0.00004 -0.00000 0.00017 0.00017 2.10494 A35 2.08906 0.00003 -0.00001 0.00035 0.00035 2.08940 A36 2.08903 -0.00008 0.00001 -0.00050 -0.00049 2.08854 D1 1.78530 -0.00082 0.00020 -0.00196 -0.00176 1.78354 D2 -2.32101 0.00044 -0.00019 -0.00160 -0.00179 -2.32280 D3 -0.39350 0.00035 -0.00012 -0.00255 -0.00268 -0.39618 D4 -1.31858 -0.00083 0.00021 -0.00213 -0.00192 -1.32050 D5 0.85829 0.00043 -0.00018 -0.00177 -0.00194 0.85635 D6 2.78580 0.00033 -0.00011 -0.00272 -0.00284 2.78296 D7 -3.09254 0.00001 0.00000 0.00101 0.00101 -3.09152 D8 0.05246 -0.00001 0.00001 0.00036 0.00037 0.05283 D9 0.01332 0.00003 -0.00001 0.00120 0.00119 0.01451 D10 -3.12487 0.00002 -0.00000 0.00055 0.00055 -3.12432 D11 3.09458 -0.00002 -0.00000 -0.00124 -0.00125 3.09333 D12 -0.07481 -0.00000 -0.00002 -0.00024 -0.00026 -0.07507 D13 -0.00912 -0.00004 0.00001 -0.00140 -0.00139 -0.01051 D14 3.10467 -0.00002 -0.00000 -0.00040 -0.00040 3.10427 D15 0.73304 0.00318 0.00000 0.00000 -0.00000 0.73304 D16 2.93663 0.00167 0.00047 0.00109 0.00155 2.93818 D17 -1.37029 0.00167 0.00048 0.00100 0.00148 -1.36881 D18 -1.45452 0.00145 0.00055 -0.00047 0.00007 -1.45445 D19 0.74906 -0.00007 0.00102 0.00061 0.00163 0.75069 D20 2.72534 -0.00007 0.00103 0.00053 0.00155 2.72689 D21 2.91713 0.00151 0.00052 0.00062 0.00114 2.91827 D22 -1.16247 -0.00001 0.00099 0.00170 0.00269 -1.15978 D23 0.81380 -0.00001 0.00100 0.00162 0.00262 0.81642 D24 -3.13520 -0.00063 0.00006 -0.00341 -0.00335 -3.13855 D25 -1.04866 -0.00066 0.00006 -0.00397 -0.00391 -1.05257 D26 1.07150 -0.00064 0.00006 -0.00384 -0.00378 1.06772 D27 0.96398 0.00032 -0.00018 -0.00436 -0.00454 0.95944 D28 3.05053 0.00028 -0.00018 -0.00492 -0.00510 3.04543 D29 -1.11250 0.00030 -0.00018 -0.00479 -0.00498 -1.11747 D30 -1.05810 0.00033 -0.00023 -0.00398 -0.00420 -1.06230 D31 1.02844 0.00030 -0.00022 -0.00454 -0.00476 1.02368 D32 -3.13458 0.00031 -0.00023 -0.00441 -0.00464 -3.13922 D33 -0.00867 0.00001 -0.00000 0.00053 0.00053 -0.00814 D34 -3.13841 -0.00002 0.00001 -0.00075 -0.00074 -3.13916 D35 3.12953 0.00003 -0.00001 0.00118 0.00117 3.13069 D36 -0.00022 -0.00000 0.00000 -0.00011 -0.00010 -0.00033 D37 -0.00042 -0.00005 0.00002 -0.00207 -0.00205 -0.00247 D38 -3.13234 -0.00000 0.00000 -0.00025 -0.00025 -3.13258 D39 3.12927 -0.00002 0.00000 -0.00078 -0.00077 3.12849 D40 -0.00265 0.00003 -0.00001 0.00104 0.00103 -0.00162 D41 0.00456 0.00004 -0.00002 0.00187 0.00185 0.00641 D42 -3.12873 0.00003 -0.00001 0.00109 0.00108 -3.12764 D43 3.13648 -0.00000 -0.00000 0.00005 0.00005 3.13653 D44 0.00319 -0.00002 0.00001 -0.00072 -0.00071 0.00248 D45 0.00031 -0.00000 0.00000 -0.00012 -0.00011 0.00019 D46 -3.11349 -0.00002 0.00001 -0.00113 -0.00112 -3.11460 D47 3.13362 0.00001 -0.00000 0.00066 0.00065 3.13428 D48 0.01983 -0.00001 0.00001 -0.00036 -0.00035 0.01948 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008379 0.001800 NO RMS Displacement 0.002050 0.001200 NO Predicted change in Energy=-1.514629D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009644 0.097935 -0.076517 2 6 0 0.043913 0.175038 1.425792 3 6 0 1.346779 -0.272407 2.103668 4 6 0 2.661728 0.159816 1.459897 5 1 0 3.499310 -0.229390 2.042627 6 1 0 2.757297 -0.219066 0.442114 7 1 0 2.759528 1.247307 1.430740 8 6 0 -0.701839 -0.970555 -0.651863 9 6 0 -0.742821 -1.138598 -2.032704 10 6 0 -0.096832 -0.230185 -2.861418 11 6 0 0.585694 0.845753 -2.299489 12 6 0 0.629316 1.009059 -0.921352 13 1 0 1.141909 1.863279 -0.499327 14 1 0 1.081437 1.566318 -2.939180 15 1 0 -0.132324 -0.351244 -3.937468 16 1 0 -1.287774 -1.973478 -2.457019 17 1 0 -1.217768 -1.679203 -0.012746 18 1 0 1.311758 0.032587 3.150627 19 1 0 1.311562 -1.370115 2.104409 20 35 0 -0.395916 2.061075 2.038943 21 1 0 -0.785755 -0.382897 1.850095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505239 0.000000 3 C 2.594271 1.535313 0.000000 4 C 3.082309 2.618082 1.526548 0.000000 5 H 4.112259 3.533245 2.153826 1.092062 0.000000 6 H 2.832919 2.912970 2.180176 1.090214 1.764180 7 H 3.355770 2.919650 2.181335 1.092269 1.761340 8 C 1.397078 2.487002 3.503883 4.129268 5.045717 9 C 2.427597 3.782298 4.714476 5.047286 5.952366 10 C 2.805519 4.308617 5.170868 5.141548 6.081274 11 C 2.419766 3.823755 4.606227 4.348956 5.338452 12 C 1.397199 2.558784 3.362686 3.243804 4.307644 13 H 2.149717 2.786008 3.373235 3.008354 4.049461 14 H 3.397271 4.697350 5.374164 4.881337 5.821433 15 H 3.888928 5.391900 6.220072 6.099136 6.997511 16 H 3.404579 4.633112 5.534833 5.957495 6.797414 17 H 2.149849 2.664477 3.610427 4.538850 5.345778 18 H 3.487812 2.145409 1.091041 2.167296 2.466106 19 H 2.942311 2.110676 1.098273 2.139867 2.468059 20 Br 2.911752 2.031389 2.913128 3.646816 4.518742 21 H 2.131990 1.086128 2.150397 3.511685 4.292134 6 7 8 9 10 6 H 0.000000 7 H 1.768512 0.000000 8 C 3.705017 4.608385 0.000000 9 C 4.384187 5.473065 1.391632 0.000000 10 C 4.365719 5.363244 2.407553 1.388987 0.000000 11 C 3.655967 4.336059 2.769727 2.402869 1.392569 12 C 2.809918 3.182279 2.400723 2.780341 2.413891 13 H 2.798563 2.592541 3.384271 3.861959 3.390655 14 H 4.174836 4.691903 3.853261 3.386177 2.149834 15 H 5.248631 6.303636 3.391622 2.149596 1.083421 16 H 5.276887 6.470609 2.146570 1.083532 2.149640 17 H 4.259113 5.144609 1.084821 2.144308 3.386899 18 H 3.080414 2.555307 4.418122 5.697358 6.180441 19 H 2.485616 3.066160 3.436636 4.624910 5.286062 20 Br 4.206146 3.314960 4.065071 5.190044 5.417828 21 H 3.816080 3.924596 2.571415 3.955889 4.764062 11 12 13 14 15 11 C 0.000000 12 C 1.388464 0.000000 13 H 2.141336 1.081920 0.000000 14 H 1.083595 2.141631 2.458603 0.000000 15 H 2.152052 3.395214 4.283527 2.479282 0.000000 16 H 3.388623 3.863811 4.945364 4.286700 2.481620 17 H 3.854488 3.385859 4.284159 4.937993 4.283119 18 H 5.558073 4.242669 4.086862 6.284197 7.243880 19 H 4.983099 3.909113 4.154884 5.840667 6.295013 20 Br 4.611134 3.304722 2.974365 5.216231 6.450291 21 H 4.539769 3.408942 3.779019 5.497545 5.824420 16 17 18 19 20 16 H 0.000000 17 H 2.462919 0.000000 18 H 6.498274 4.397233 0.000000 19 H 5.284621 3.312912 1.749899 0.000000 20 Br 6.106284 4.344485 2.875196 3.833123 0.000000 21 H 4.618788 2.310243 2.502713 2.331955 2.482063 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5350867 0.5722317 0.5146028 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 748.3544384521 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.22D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.000411 0.001096 0.000486 Rot= 1.000000 0.000003 -0.000090 0.000157 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83249302 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001254109 -0.003353346 0.000208626 2 6 0.001885856 0.006327047 0.000606422 3 6 -0.000585047 -0.005904289 -0.002850102 4 6 -0.000008896 0.003004090 0.002023120 5 1 0.000003121 -0.000007970 -0.000003523 6 1 0.000003871 0.000009951 -0.000003832 7 1 0.000006986 0.000003487 -0.000000731 8 6 -0.000021710 -0.000042325 -0.000073254 9 6 -0.000001109 -0.000032125 0.000080823 10 6 0.000013778 0.000082514 -0.000013247 11 6 -0.000003657 -0.000057440 -0.000066790 12 6 -0.000021460 -0.000035424 0.000086365 13 1 -0.000002364 0.000008551 -0.000005189 14 1 -0.000000003 0.000006336 0.000012117 15 1 -0.000003124 -0.000009271 -0.000000537 16 1 0.000002460 0.000002092 -0.000006741 17 1 -0.000004013 0.000007096 0.000006123 18 1 -0.000002967 -0.000009932 -0.000000010 19 1 0.000004043 -0.000004092 0.000009138 20 35 -0.000004201 -0.000007034 -0.000004885 21 1 -0.000007456 0.000012084 -0.000003892 ------------------------------------------------------------------- Cartesian Forces: Max 0.006327047 RMS 0.001341057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003231218 RMS 0.000534627 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 8 out of 61 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= -1.51D-06 DEPred=-1.51D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 1.4733D+00 4.8289D-02 Trust test= 9.94D-01 RLast= 1.61D-02 DXMaxT set to 8.76D-01 ITU= 1 1 0 Eigenvalues --- 0.00309 0.00469 0.01359 0.01871 0.02154 Eigenvalues --- 0.02184 0.02201 0.02216 0.02226 0.02286 Eigenvalues --- 0.02424 0.02726 0.03814 0.04837 0.05341 Eigenvalues --- 0.05644 0.05793 0.08624 0.10731 0.11454 Eigenvalues --- 0.12873 0.14855 0.15507 0.15923 0.15993 Eigenvalues --- 0.16003 0.16046 0.16229 0.16451 0.18256 Eigenvalues --- 0.21793 0.22029 0.22532 0.23152 0.23711 Eigenvalues --- 0.26156 0.29348 0.33565 0.33897 0.34357 Eigenvalues --- 0.34580 0.34604 0.34858 0.35091 0.35404 Eigenvalues --- 0.35566 0.35575 0.35585 0.35784 0.36146 Eigenvalues --- 0.37784 0.42712 0.42818 0.46673 0.47121 Eigenvalues --- 0.474781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.34314080D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89113 0.10887 Iteration 1 RMS(Cart)= 0.00030426 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84449 -0.00001 -0.00003 -0.00001 -0.00004 2.84445 R2 2.64009 0.00004 -0.00007 0.00020 0.00012 2.64022 R3 2.64032 -0.00006 0.00004 -0.00019 -0.00015 2.64017 R4 2.90132 -0.00001 -0.00003 -0.00005 -0.00007 2.90125 R5 3.83877 -0.00001 -0.00008 0.00011 0.00004 3.83880 R6 2.05248 -0.00000 0.00002 -0.00003 -0.00001 2.05247 R7 2.88476 0.00001 0.00007 -0.00006 0.00001 2.88477 R8 2.06177 -0.00000 -0.00001 0.00000 -0.00000 2.06177 R9 2.07544 0.00000 -0.00001 0.00003 0.00002 2.07546 R10 2.06370 0.00000 0.00001 0.00000 0.00001 2.06370 R11 2.06021 0.00000 0.00001 -0.00001 -0.00000 2.06021 R12 2.06409 0.00000 -0.00002 0.00004 0.00002 2.06411 R13 2.62980 -0.00005 0.00005 -0.00018 -0.00012 2.62968 R14 2.05001 0.00000 -0.00000 0.00001 0.00000 2.05002 R15 2.62480 0.00004 -0.00006 0.00016 0.00011 2.62491 R16 2.04758 -0.00000 -0.00000 0.00000 0.00000 2.04758 R17 2.63157 -0.00004 0.00006 -0.00016 -0.00010 2.63147 R18 2.04737 0.00000 0.00001 -0.00000 0.00000 2.04737 R19 2.62382 0.00004 -0.00005 0.00016 0.00011 2.62393 R20 2.04770 -0.00000 -0.00001 0.00000 -0.00001 2.04769 R21 2.04453 0.00000 -0.00000 0.00002 0.00002 2.04455 A1 2.05762 -0.00000 0.00008 -0.00012 -0.00004 2.05759 A2 2.15773 0.00000 -0.00011 0.00014 0.00004 2.15777 A3 2.06724 0.00000 0.00003 -0.00003 0.00000 2.06724 A4 2.04421 0.00001 -0.00005 0.00012 0.00007 2.04428 A5 1.91889 0.00118 0.00002 -0.00009 -0.00007 1.91882 A6 1.91389 -0.00120 -0.00006 0.00003 -0.00003 1.91387 A7 1.89763 0.00011 0.00001 0.00001 0.00002 1.89766 A8 1.90290 -0.00010 -0.00001 0.00011 0.00010 1.90300 A9 1.76566 -0.00000 0.00010 -0.00022 -0.00013 1.76553 A10 2.05134 0.00001 -0.00001 0.00014 0.00013 2.05147 A11 1.89123 0.00006 -0.00002 0.00004 0.00003 1.89125 A12 1.83835 -0.00003 -0.00000 -0.00002 -0.00002 1.83833 A13 1.93176 -0.00119 -0.00010 0.00015 0.00005 1.93181 A14 1.88693 0.00123 0.00013 -0.00023 -0.00010 1.88684 A15 1.85222 -0.00002 0.00001 -0.00013 -0.00012 1.85211 A16 1.91211 0.00000 0.00005 -0.00005 0.00000 1.91211 A17 1.95068 0.00001 0.00003 -0.00001 0.00002 1.95070 A18 1.95011 0.00001 -0.00006 0.00012 0.00006 1.95017 A19 1.88290 -0.00001 0.00001 -0.00003 -0.00002 1.88288 A20 1.87592 -0.00000 -0.00003 0.00004 0.00001 1.87592 A21 1.88940 -0.00001 0.00000 -0.00008 -0.00007 1.88932 A22 2.11247 0.00000 -0.00001 0.00001 0.00000 2.11247 A23 2.08589 -0.00001 0.00002 -0.00007 -0.00006 2.08583 A24 2.08483 0.00001 -0.00001 0.00006 0.00005 2.08488 A25 2.09363 0.00000 -0.00000 0.00001 0.00000 2.09363 A26 2.09027 0.00001 -0.00000 0.00005 0.00004 2.09031 A27 2.09924 -0.00001 0.00000 -0.00005 -0.00005 2.09919 A28 2.08576 -0.00000 0.00000 -0.00002 -0.00002 2.08574 A29 2.09932 -0.00001 -0.00000 -0.00005 -0.00005 2.09927 A30 2.09805 0.00001 0.00000 0.00007 0.00007 2.09812 A31 2.10225 0.00000 0.00000 0.00001 0.00001 2.10227 A32 2.09416 0.00001 -0.00003 0.00012 0.00009 2.09424 A33 2.08675 -0.00001 0.00003 -0.00013 -0.00010 2.08665 A34 2.10494 -0.00000 -0.00002 0.00002 -0.00000 2.10493 A35 2.08940 0.00001 -0.00004 0.00009 0.00006 2.08946 A36 2.08854 -0.00001 0.00005 -0.00011 -0.00006 2.08848 D1 1.78354 -0.00079 0.00019 -0.00016 0.00003 1.78357 D2 -2.32280 0.00040 0.00019 -0.00013 0.00006 -2.32274 D3 -0.39618 0.00039 0.00029 -0.00043 -0.00014 -0.39632 D4 -1.32050 -0.00080 0.00021 -0.00016 0.00005 -1.32045 D5 0.85635 0.00040 0.00021 -0.00013 0.00008 0.85642 D6 2.78296 0.00039 0.00031 -0.00043 -0.00012 2.78284 D7 -3.09152 -0.00000 -0.00011 0.00001 -0.00010 -3.09162 D8 0.05283 0.00000 -0.00004 0.00011 0.00007 0.05290 D9 0.01451 -0.00000 -0.00013 0.00001 -0.00012 0.01440 D10 -3.12432 0.00000 -0.00006 0.00011 0.00005 -3.12427 D11 3.09333 0.00000 0.00014 -0.00003 0.00011 3.09344 D12 -0.07507 -0.00000 0.00003 -0.00010 -0.00008 -0.07515 D13 -0.01051 0.00000 0.00015 -0.00003 0.00012 -0.01039 D14 3.10427 -0.00000 0.00004 -0.00010 -0.00006 3.10421 D15 0.73304 0.00323 0.00000 0.00000 0.00000 0.73304 D16 2.93818 0.00166 -0.00017 0.00036 0.00019 2.93837 D17 -1.36881 0.00165 -0.00016 0.00022 0.00006 -1.36875 D18 -1.45445 0.00151 -0.00001 0.00003 0.00002 -1.45443 D19 0.75069 -0.00006 -0.00018 0.00038 0.00021 0.75090 D20 2.72689 -0.00007 -0.00017 0.00024 0.00008 2.72697 D21 2.91827 0.00151 -0.00012 0.00023 0.00010 2.91837 D22 -1.15978 -0.00006 -0.00029 0.00059 0.00030 -1.15948 D23 0.81642 -0.00007 -0.00028 0.00045 0.00016 0.81658 D24 -3.13855 -0.00063 0.00036 0.00045 0.00082 -3.13774 D25 -1.05257 -0.00063 0.00043 0.00038 0.00080 -1.05176 D26 1.06772 -0.00063 0.00041 0.00036 0.00077 1.06849 D27 0.95944 0.00034 0.00049 0.00014 0.00063 0.96007 D28 3.04543 0.00034 0.00056 0.00006 0.00062 3.04604 D29 -1.11747 0.00034 0.00054 0.00004 0.00058 -1.11689 D30 -1.06230 0.00030 0.00046 0.00034 0.00080 -1.06150 D31 1.02368 0.00030 0.00052 0.00027 0.00078 1.02447 D32 -3.13922 0.00030 0.00050 0.00025 0.00075 -3.13847 D33 -0.00814 -0.00000 -0.00006 -0.00008 -0.00013 -0.00827 D34 -3.13916 0.00000 0.00008 -0.00001 0.00007 -3.13909 D35 3.13069 -0.00001 -0.00013 -0.00017 -0.00030 3.13039 D36 -0.00033 -0.00000 0.00001 -0.00011 -0.00010 -0.00042 D37 -0.00247 0.00001 0.00022 0.00015 0.00038 -0.00209 D38 -3.13258 0.00000 0.00003 0.00008 0.00010 -3.13248 D39 3.12849 0.00000 0.00008 0.00009 0.00018 3.12867 D40 -0.00162 -0.00000 -0.00011 0.00001 -0.00010 -0.00172 D41 0.00641 -0.00001 -0.00020 -0.00017 -0.00037 0.00604 D42 -3.12764 -0.00000 -0.00012 0.00007 -0.00005 -3.12770 D43 3.13653 -0.00000 -0.00001 -0.00009 -0.00010 3.13643 D44 0.00248 0.00001 0.00008 0.00014 0.00022 0.00270 D45 0.00019 0.00000 0.00001 0.00011 0.00012 0.00031 D46 -3.11460 0.00001 0.00012 0.00018 0.00030 -3.11430 D47 3.13428 -0.00000 -0.00007 -0.00013 -0.00020 3.13408 D48 0.01948 0.00000 0.00004 -0.00005 -0.00002 0.01947 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001706 0.001800 YES RMS Displacement 0.000304 0.001200 YES Predicted change in Energy=-5.808879D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5052 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3971 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3972 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.5353 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0314 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0861 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5265 -DE/DX = 0.0 ! ! R8 R(3,18) 1.091 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0983 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0921 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0902 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0923 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3916 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0848 -DE/DX = 0.0 ! ! R15 R(9,10) 1.389 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3926 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3885 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,8) 117.8931 -DE/DX = 0.0 ! ! A2 A(2,1,12) 123.6289 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.4442 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1247 -DE/DX = 0.0 ! ! A5 A(1,2,20) 109.9442 -DE/DX = 0.0012 ! ! A6 A(1,2,21) 109.658 -DE/DX = -0.0012 ! ! A7 A(3,2,20) 108.7264 -DE/DX = 0.0001 ! ! A8 A(3,2,21) 109.0282 -DE/DX = -0.0001 ! ! A9 A(20,2,21) 101.1646 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.533 -DE/DX = 0.0 ! ! A11 A(2,3,18) 108.3594 -DE/DX = 0.0001 ! ! A12 A(2,3,19) 105.3297 -DE/DX = 0.0 ! ! A13 A(4,3,18) 110.6818 -DE/DX = -0.0012 ! ! A14 A(4,3,19) 108.1133 -DE/DX = 0.0012 ! ! A15 A(18,3,19) 106.1244 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.5556 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.7656 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.7331 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.8823 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.482 -DE/DX = 0.0 ! ! A21 A(6,4,7) 108.2546 -DE/DX = 0.0 ! ! A22 A(1,8,9) 121.0356 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.5125 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.4518 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.956 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7635 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.2777 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.5051 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2822 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.2094 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.4502 -DE/DX = 0.0 ! ! A32 A(10,11,14) 119.9864 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.562 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6039 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.7141 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.6643 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 102.1895 -DE/DX = -0.0008 ! ! D2 D(8,1,2,20) -133.0864 -DE/DX = 0.0004 ! ! D3 D(8,1,2,21) -22.6997 -DE/DX = 0.0004 ! ! D4 D(12,1,2,3) -75.659 -DE/DX = -0.0008 ! ! D5 D(12,1,2,20) 49.0651 -DE/DX = 0.0004 ! ! D6 D(12,1,2,21) 159.4518 -DE/DX = 0.0004 ! ! D7 D(2,1,8,9) -177.1311 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 3.0272 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.8316 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.0101 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 177.235 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -4.3012 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.6024 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 177.8614 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 42.0001 -DE/DX = 0.0032 ! ! D16 D(1,2,3,18) 168.3452 -DE/DX = 0.0017 ! ! D17 D(1,2,3,19) -78.427 -DE/DX = 0.0017 ! ! D18 D(20,2,3,4) -83.3336 -DE/DX = 0.0015 ! ! D19 D(20,2,3,18) 43.0116 -DE/DX = -0.0001 ! ! D20 D(20,2,3,19) 156.2393 -DE/DX = -0.0001 ! ! D21 D(21,2,3,4) 167.2045 -DE/DX = 0.0015 ! ! D22 D(21,2,3,18) -66.4504 -DE/DX = -0.0001 ! ! D23 D(21,2,3,19) 46.7774 -DE/DX = -0.0001 ! ! D24 D(2,3,4,5) -179.8259 -DE/DX = -0.0006 ! ! D25 D(2,3,4,6) -60.3077 -DE/DX = -0.0006 ! ! D26 D(2,3,4,7) 61.1758 -DE/DX = -0.0006 ! ! D27 D(18,3,4,5) 54.9719 -DE/DX = 0.0003 ! ! D28 D(18,3,4,6) 174.49 -DE/DX = 0.0003 ! ! D29 D(18,3,4,7) -64.0265 -DE/DX = 0.0003 ! ! D30 D(19,3,4,5) -60.8655 -DE/DX = 0.0003 ! ! D31 D(19,3,4,6) 58.6527 -DE/DX = 0.0003 ! ! D32 D(19,3,4,7) -179.8638 -DE/DX = 0.0003 ! ! D33 D(1,8,9,10) -0.4663 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) -179.8605 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.3755 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.0187 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.1416 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.4838 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.2495 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) -0.0928 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.3672 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.2007 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.7099 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.142 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) 0.0111 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.4535 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.5809 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 1.1163 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01608771 RMS(Int)= 0.00825196 Iteration 2 RMS(Cart)= 0.00020145 RMS(Int)= 0.00825102 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00825102 Iteration 1 RMS(Cart)= 0.01051543 RMS(Int)= 0.00537864 Iteration 2 RMS(Cart)= 0.00686730 RMS(Int)= 0.00595767 Iteration 3 RMS(Cart)= 0.00448140 RMS(Int)= 0.00684414 Iteration 4 RMS(Cart)= 0.00292320 RMS(Int)= 0.00756598 Iteration 5 RMS(Cart)= 0.00190634 RMS(Int)= 0.00808091 Iteration 6 RMS(Cart)= 0.00124303 RMS(Int)= 0.00843183 Iteration 7 RMS(Cart)= 0.00081045 RMS(Int)= 0.00866624 Iteration 8 RMS(Cart)= 0.00052838 RMS(Int)= 0.00882125 Iteration 9 RMS(Cart)= 0.00034447 RMS(Int)= 0.00892318 Iteration 10 RMS(Cart)= 0.00022457 RMS(Int)= 0.00898999 Iteration 11 RMS(Cart)= 0.00014640 RMS(Int)= 0.00903369 Iteration 12 RMS(Cart)= 0.00009544 RMS(Int)= 0.00906224 Iteration 13 RMS(Cart)= 0.00006222 RMS(Int)= 0.00908088 Iteration 14 RMS(Cart)= 0.00004056 RMS(Int)= 0.00909304 Iteration 15 RMS(Cart)= 0.00002644 RMS(Int)= 0.00910098 Iteration 16 RMS(Cart)= 0.00001724 RMS(Int)= 0.00910615 Iteration 17 RMS(Cart)= 0.00001124 RMS(Int)= 0.00910952 Iteration 18 RMS(Cart)= 0.00000733 RMS(Int)= 0.00911172 Iteration 19 RMS(Cart)= 0.00000478 RMS(Int)= 0.00911316 Iteration 20 RMS(Cart)= 0.00000311 RMS(Int)= 0.00911409 Iteration 21 RMS(Cart)= 0.00000203 RMS(Int)= 0.00911470 Iteration 22 RMS(Cart)= 0.00000132 RMS(Int)= 0.00911510 Iteration 23 RMS(Cart)= 0.00000086 RMS(Int)= 0.00911536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005132 0.102145 -0.091294 2 6 0 0.061090 0.189777 1.409919 3 6 0 1.351228 -0.300076 2.082845 4 6 0 2.676686 0.193867 1.508109 5 1 0 3.503595 -0.217450 2.090944 6 1 0 2.809529 -0.118390 0.471789 7 1 0 2.755347 1.282722 1.550131 8 6 0 -0.714060 -0.962629 -0.653192 9 6 0 -0.767925 -1.140408 -2.032312 10 6 0 -0.118322 -0.245489 -2.872911 11 6 0 0.581098 0.826482 -2.324432 12 6 0 0.637537 0.999482 -0.947877 13 1 0 1.163160 1.850932 -0.536360 14 1 0 1.079908 1.536662 -2.973295 15 1 0 -0.163856 -0.374093 -3.947715 16 1 0 -1.325767 -1.972062 -2.446112 17 1 0 -1.233062 -1.660453 -0.004703 18 1 0 1.312221 -0.034380 3.140389 19 1 0 1.300720 -1.396525 2.042165 20 35 0 -0.367090 2.056504 2.087434 21 1 0 -0.777346 -0.375591 1.806308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505227 0.000000 3 C 2.593911 1.535331 0.000000 4 C 3.123885 2.617442 1.526807 0.000000 5 H 4.144330 3.532771 2.153968 1.092088 0.000000 6 H 2.878891 2.920440 2.180631 1.090464 1.764428 7 H 3.421737 2.910878 2.181876 1.092501 1.761497 8 C 1.397158 2.487032 3.491460 4.184002 5.086668 9 C 2.427620 3.782276 4.704411 5.116661 6.008242 10 C 2.805540 4.308629 5.169339 5.215213 6.144829 11 C 2.419759 3.823765 4.613710 4.413623 5.396882 12 C 1.397130 2.558734 3.373941 3.292266 4.350822 13 H 2.149708 2.786036 3.394471 3.035866 4.081491 14 H 3.397217 4.697303 5.386258 4.943257 5.881980 15 H 3.888956 5.391920 6.218409 6.177158 7.066834 16 H 3.404641 4.633131 5.520262 6.028826 6.854654 17 H 2.149897 2.664458 3.589852 4.584019 5.376794 18 H 3.492540 2.147115 1.091108 2.139673 2.436590 19 H 2.915974 2.110159 1.098365 2.169757 2.499051 20 Br 2.949134 2.031510 2.916524 3.615192 4.489219 21 H 2.103673 1.086159 2.147790 3.513338 4.293307 6 7 8 9 10 6 H 0.000000 7 H 1.768862 0.000000 8 C 3.793943 4.683271 0.000000 9 C 4.484776 5.578432 1.391574 0.000000 10 C 4.446963 5.491512 2.407560 1.389054 0.000000 11 C 3.698316 4.466291 2.769729 2.402884 1.392530 12 C 2.825356 3.287156 2.400736 2.780369 2.413924 13 H 2.757739 2.685399 3.384336 3.862004 3.390670 14 H 4.195162 4.830421 3.853266 3.386242 2.149858 15 H 5.332768 6.441514 3.391605 2.149630 1.083428 16 H 5.389890 6.574121 2.146556 1.083544 2.149683 17 H 4.352877 5.194920 1.084831 2.144294 3.386944 18 H 3.061114 2.519185 4.399855 5.683937 6.184723 19 H 2.525117 3.088106 3.393015 4.576707 5.243714 20 Br 4.175091 3.261449 4.092259 5.230031 5.474129 21 H 3.835722 3.910953 2.529379 3.914082 4.727191 11 12 13 14 15 11 C 0.000000 12 C 1.388531 0.000000 13 H 2.141377 1.081940 0.000000 14 H 1.083600 2.141628 2.458526 0.000000 15 H 2.152065 3.395286 4.283579 2.479400 0.000000 16 H 3.388627 3.863851 4.945421 4.286763 2.481603 17 H 3.854499 3.385849 4.284199 4.938007 4.283138 18 H 5.580313 4.270596 4.134623 6.316588 7.248133 19 H 4.952452 3.888574 4.148938 5.814394 6.250521 20 Br 4.677241 3.367446 3.044375 5.289142 6.509388 21 H 4.511470 3.387958 3.769756 5.472724 5.786636 16 17 18 19 20 16 H 0.000000 17 H 2.462960 0.000000 18 H 6.474765 4.360525 0.000000 19 H 5.232046 3.267931 1.749762 0.000000 20 Br 6.140151 4.352323 2.881076 3.834977 0.000000 21 H 4.575212 2.266783 2.502496 2.327293 2.482424 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5476272 0.5611559 0.5071926 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 745.8872503487 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.23D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.008434 0.000301 0.022041 Rot= 0.999993 -0.001892 -0.002955 0.001245 Ang= -0.43 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83281246 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000729975 0.000917620 -0.000190228 2 6 -0.001082130 0.000634853 0.001591704 3 6 -0.000323343 -0.000301521 0.000169752 4 6 -0.000182343 -0.000625064 -0.000793320 5 1 0.000072861 -0.000038848 -0.000189046 6 1 0.000529335 0.000136186 -0.000242297 7 1 -0.000784793 -0.000284233 0.000238061 8 6 -0.000178523 -0.000016428 -0.000036971 9 6 0.000100511 -0.000049934 0.000311902 10 6 0.000166974 0.000239861 0.000037444 11 6 0.000007238 0.000096522 -0.000364986 12 6 -0.000122603 -0.000102887 0.000241775 13 1 0.000103247 0.000161005 0.000223788 14 1 -0.000008798 -0.000016371 -0.000042761 15 1 0.000003020 0.000000548 0.000011554 16 1 0.000018146 0.000001893 0.000030234 17 1 -0.000056772 -0.000000160 -0.000011729 18 1 -0.002634067 -0.001051021 0.000699415 19 1 0.002600805 0.000678417 -0.001510152 20 35 0.000773740 -0.001139076 -0.003054693 21 1 0.000267521 0.000758637 0.002880555 ------------------------------------------------------------------- Cartesian Forces: Max 0.003054693 RMS 0.000861055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002730166 RMS 0.000815892 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 9 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00310 0.00470 0.01357 0.01870 0.02154 Eigenvalues --- 0.02184 0.02201 0.02216 0.02226 0.02286 Eigenvalues --- 0.02423 0.02725 0.03825 0.04892 0.05283 Eigenvalues --- 0.05641 0.05733 0.08594 0.10698 0.11423 Eigenvalues --- 0.12868 0.14848 0.15501 0.15923 0.15993 Eigenvalues --- 0.16003 0.16046 0.16228 0.16444 0.18419 Eigenvalues --- 0.21815 0.22029 0.22605 0.23136 0.23711 Eigenvalues --- 0.26173 0.29340 0.33580 0.33898 0.34342 Eigenvalues --- 0.34580 0.34605 0.34860 0.35090 0.35403 Eigenvalues --- 0.35567 0.35575 0.35585 0.35780 0.36149 Eigenvalues --- 0.37784 0.42712 0.42821 0.46674 0.47123 Eigenvalues --- 0.474771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.04025067D-03 EMin= 3.09796600D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02256765 RMS(Int)= 0.00043111 Iteration 2 RMS(Cart)= 0.00053319 RMS(Int)= 0.00010328 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00010328 Iteration 1 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000168 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84447 -0.00032 0.00000 0.00030 0.00030 2.84477 R2 2.64025 -0.00015 0.00000 0.00046 0.00046 2.64071 R3 2.64019 -0.00005 0.00000 -0.00063 -0.00063 2.63956 R4 2.90135 -0.00084 0.00000 -0.00451 -0.00451 2.89684 R5 3.83900 -0.00223 0.00000 -0.00549 -0.00549 3.83351 R6 2.05254 0.00045 0.00000 0.00051 0.00051 2.05306 R7 2.88525 -0.00021 0.00000 -0.00072 -0.00072 2.88453 R8 2.06189 0.00052 0.00000 0.00103 0.00103 2.06292 R9 2.07561 -0.00074 0.00000 -0.00010 -0.00010 2.07551 R10 2.06375 -0.00003 0.00000 -0.00012 -0.00012 2.06363 R11 2.06068 0.00026 0.00000 -0.00018 -0.00018 2.06050 R12 2.06453 -0.00033 0.00000 -0.00052 -0.00052 2.06401 R13 2.62969 -0.00018 0.00000 -0.00073 -0.00073 2.62896 R14 2.05003 0.00002 0.00000 0.00003 0.00003 2.05006 R15 2.62493 0.00030 0.00000 0.00062 0.00062 2.62555 R16 2.04760 -0.00002 0.00000 -0.00001 -0.00001 2.04759 R17 2.63150 -0.00015 0.00000 -0.00066 -0.00066 2.63084 R18 2.04738 -0.00001 0.00000 -0.00001 -0.00001 2.04737 R19 2.62394 0.00015 0.00000 0.00073 0.00073 2.62468 R20 2.04771 0.00001 0.00000 -0.00004 -0.00004 2.04767 R21 2.04457 0.00026 0.00000 0.00014 0.00014 2.04471 A1 2.05759 0.00058 0.00000 0.00024 0.00024 2.05782 A2 2.15776 -0.00084 0.00000 -0.00038 -0.00038 2.15738 A3 2.06725 0.00026 0.00000 0.00011 0.00011 2.06736 A4 2.04375 -0.00114 0.00000 -0.00267 -0.00297 2.04078 A5 1.95718 -0.00273 0.00000 -0.03077 -0.03082 1.92635 A6 1.87518 0.00248 0.00000 0.03467 0.03472 1.90991 A7 1.90087 0.00259 0.00000 -0.00045 -0.00081 1.90006 A8 1.89930 -0.00117 0.00000 0.00053 0.00031 1.89960 A9 1.76592 0.00015 0.00000 0.00092 0.00120 1.76713 A10 2.05023 -0.00118 0.00000 0.00076 0.00053 2.05076 A11 1.89344 -0.00140 0.00000 -0.00670 -0.00697 1.88647 A12 1.83757 0.00203 0.00000 0.00234 0.00207 1.83965 A13 1.89347 0.00220 0.00000 0.03420 0.03430 1.92777 A14 1.92722 -0.00154 0.00000 -0.03333 -0.03327 1.89396 A15 1.85182 -0.00008 0.00000 0.00179 0.00209 1.85391 A16 1.91196 0.00028 0.00000 0.00162 0.00162 1.91358 A17 1.95073 0.00096 0.00000 0.00050 0.00050 1.95123 A18 1.95030 -0.00136 0.00000 -0.00305 -0.00305 1.94725 A19 1.88294 -0.00044 0.00000 -0.00124 -0.00124 1.88170 A20 1.87584 0.00042 0.00000 0.00133 0.00133 1.87717 A21 1.88934 0.00014 0.00000 0.00091 0.00091 1.89025 A22 2.11247 -0.00029 0.00000 -0.00016 -0.00016 2.11231 A23 2.08583 0.00017 0.00000 -0.00012 -0.00012 2.08571 A24 2.08487 0.00012 0.00000 0.00028 0.00028 2.08516 A25 2.09363 0.00014 0.00000 0.00017 0.00017 2.09380 A26 2.09031 -0.00009 0.00000 0.00009 0.00009 2.09041 A27 2.09920 -0.00004 0.00000 -0.00027 -0.00027 2.09892 A28 2.08574 0.00010 0.00000 -0.00002 -0.00002 2.08573 A29 2.09927 -0.00005 0.00000 -0.00025 -0.00025 2.09902 A30 2.09812 -0.00005 0.00000 0.00027 0.00027 2.09839 A31 2.10227 -0.00027 0.00000 -0.00013 -0.00013 2.10214 A32 2.09425 0.00009 0.00000 0.00042 0.00042 2.09466 A33 2.08664 0.00018 0.00000 -0.00029 -0.00029 2.08635 A34 2.10493 0.00005 0.00000 0.00003 0.00003 2.10496 A35 2.08946 -0.00016 0.00000 0.00019 0.00019 2.08966 A36 2.08848 0.00011 0.00000 -0.00024 -0.00024 2.08823 D1 1.75796 -0.00015 0.00000 0.01823 0.01819 1.77615 D2 -2.30940 -0.00004 0.00000 -0.01392 -0.01365 -2.32304 D3 -0.38400 0.00017 0.00000 -0.00869 -0.00892 -0.39293 D4 -1.34607 -0.00018 0.00000 0.01927 0.01923 -1.32683 D5 0.86976 -0.00006 0.00000 -0.01287 -0.01260 0.85716 D6 2.79516 0.00015 0.00000 -0.00765 -0.00788 2.78728 D7 -3.09162 0.00007 0.00000 0.00090 0.00090 -3.09072 D8 0.05290 0.00003 0.00000 0.00139 0.00139 0.05429 D9 0.01440 0.00007 0.00000 -0.00010 -0.00010 0.01430 D10 -3.12427 0.00003 0.00000 0.00039 0.00039 -3.12388 D11 3.09344 0.00001 0.00000 -0.00105 -0.00105 3.09239 D12 -0.07515 0.00001 0.00000 -0.00194 -0.00194 -0.07708 D13 -0.01039 -0.00002 0.00000 -0.00000 -0.00000 -0.01039 D14 3.10421 -0.00002 0.00000 -0.00089 -0.00089 3.10332 D15 0.83775 -0.00109 0.00000 0.00000 0.00001 0.83776 D16 2.99171 -0.00018 0.00000 0.04110 0.04104 3.03275 D17 -1.31513 0.00008 0.00000 0.04131 0.04134 -1.27379 D18 -1.40532 0.00131 0.00000 0.04592 0.04595 -1.35937 D19 0.74864 0.00222 0.00000 0.08702 0.08699 0.83563 D20 2.72498 0.00248 0.00000 0.08723 0.08729 2.81227 D21 2.96726 0.00045 0.00000 0.04481 0.04479 3.01205 D22 -1.16197 0.00137 0.00000 0.08591 0.08583 -1.07614 D23 0.81437 0.00163 0.00000 0.08612 0.08613 0.90050 D24 3.12480 -0.00063 0.00000 0.01010 0.01011 3.13492 D25 -1.07241 -0.00038 0.00000 0.00993 0.00995 -1.06246 D26 1.04797 -0.00049 0.00000 0.00929 0.00931 1.05727 D27 0.97086 0.00028 0.00000 -0.01027 -0.01045 0.96041 D28 3.05683 0.00053 0.00000 -0.01043 -0.01062 3.04622 D29 -1.10597 0.00043 0.00000 -0.01107 -0.01125 -1.11723 D30 -1.05168 -0.00004 0.00000 -0.01371 -0.01354 -1.06522 D31 1.03429 0.00021 0.00000 -0.01388 -0.01371 1.02059 D32 -3.12852 0.00011 0.00000 -0.01451 -0.01434 3.14032 D33 -0.00827 -0.00006 0.00000 -0.00050 -0.00050 -0.00877 D34 -3.13909 -0.00004 0.00000 0.00020 0.00020 -3.13889 D35 3.13039 -0.00002 0.00000 -0.00099 -0.00099 3.12941 D36 -0.00042 -0.00000 0.00000 -0.00029 -0.00029 -0.00071 D37 -0.00209 0.00001 0.00000 0.00119 0.00119 -0.00090 D38 -3.13248 0.00002 0.00000 0.00033 0.00033 -3.13215 D39 3.12867 -0.00001 0.00000 0.00049 0.00049 3.12916 D40 -0.00172 -0.00000 0.00000 -0.00037 -0.00037 -0.00209 D41 0.00604 0.00003 0.00000 -0.00129 -0.00129 0.00474 D42 -3.12770 0.00000 0.00000 -0.00006 -0.00006 -3.12776 D43 3.13643 0.00002 0.00000 -0.00043 -0.00043 3.13600 D44 0.00270 -0.00000 0.00000 0.00079 0.00080 0.00349 D45 0.00031 -0.00003 0.00000 0.00070 0.00070 0.00101 D46 -3.11430 -0.00003 0.00000 0.00158 0.00158 -3.11272 D47 3.13408 -0.00000 0.00000 -0.00052 -0.00052 3.13356 D48 0.01947 -0.00000 0.00000 0.00036 0.00036 0.01983 Item Value Threshold Converged? Maximum Force 0.002619 0.000450 NO RMS Force 0.000799 0.000300 NO Maximum Displacement 0.098094 0.001800 NO RMS Displacement 0.022643 0.001200 NO Predicted change in Energy=-5.433047D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007410 0.093880 -0.086344 2 6 0 0.057148 0.177194 1.415348 3 6 0 1.352066 -0.300825 2.082132 4 6 0 2.670820 0.209580 1.507368 5 1 0 3.504606 -0.202900 2.079364 6 1 0 2.800902 -0.087855 0.466446 7 1 0 2.738987 1.298197 1.564124 8 6 0 -0.723002 -0.964506 -0.652458 9 6 0 -0.774809 -1.138473 -2.031752 10 6 0 -0.116982 -0.245907 -2.868994 11 6 0 0.589573 0.818843 -2.316501 12 6 0 0.643875 0.988203 -0.939016 13 1 0 1.174185 1.835332 -0.524408 14 1 0 1.094947 1.527252 -2.962178 15 1 0 -0.161365 -0.371751 -3.944167 16 1 0 -1.337896 -1.964826 -2.449036 17 1 0 -1.249007 -1.659639 -0.006704 18 1 0 1.287724 -0.074905 3.148209 19 1 0 1.335968 -1.395872 1.999056 20 35 0 -0.341022 2.067190 2.035525 21 1 0 -0.779748 -0.367188 1.843816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505386 0.000000 3 C 2.589644 1.532944 0.000000 4 C 3.118689 2.615493 1.526428 0.000000 5 H 4.136741 3.531340 2.154768 1.092025 0.000000 6 H 2.867964 2.915279 2.180578 1.090370 1.763502 7 H 3.423027 2.910506 2.179164 1.092225 1.762083 8 C 1.397404 2.487555 3.496335 4.190627 5.090733 9 C 2.427387 3.782278 4.706303 5.120056 6.007492 10 C 2.805459 4.308702 5.164761 5.208824 6.132209 11 C 2.419826 3.823857 4.602501 4.395994 5.372616 12 C 1.396795 2.558323 3.360129 3.271018 4.325867 13 H 2.149586 2.785650 3.374739 3.001850 4.045353 14 H 3.397082 4.697065 5.371502 4.918991 5.849532 15 H 3.888870 5.391984 6.213838 6.170774 7.053424 16 H 3.404523 4.633342 5.525963 6.037465 6.860074 17 H 2.150055 2.665000 3.602109 4.599069 5.391716 18 H 3.488294 2.140253 1.091651 2.164774 2.464423 19 H 2.893600 2.109653 1.098311 2.145009 2.476413 20 Br 2.916776 2.028607 2.911394 3.577829 4.465880 21 H 2.129462 1.086430 2.146119 3.514581 4.293968 6 7 8 9 10 6 H 0.000000 7 H 1.769144 0.000000 8 C 3.799784 4.692379 0.000000 9 C 4.486702 5.586989 1.391186 0.000000 10 C 4.434431 5.494847 2.407628 1.389382 0.000000 11 C 3.668361 4.461951 2.769878 2.402854 1.392179 12 C 2.790339 3.278918 2.400738 2.780195 2.413865 13 H 2.706779 2.664411 3.384495 3.861888 3.390538 14 H 4.156238 4.821073 3.853389 3.386410 2.149779 15 H 5.320633 6.445311 3.391481 2.149769 1.083423 16 H 5.399324 6.585875 2.146259 1.083537 2.149809 17 H 4.369913 5.207724 1.084845 2.144131 3.387155 18 H 3.079241 2.549686 4.390840 5.676021 6.181356 19 H 2.491150 3.068491 3.384665 4.557307 5.208780 20 Br 4.120427 3.209365 4.069686 5.196844 5.427239 21 H 3.846586 3.902976 2.567371 3.951573 4.760729 11 12 13 14 15 11 C 0.000000 12 C 1.388918 0.000000 13 H 2.141638 1.082015 0.000000 14 H 1.083580 2.141780 2.458437 0.000000 15 H 2.151911 3.395411 4.283650 2.479685 0.000000 16 H 3.388439 3.863671 4.945295 4.286799 2.481437 17 H 3.854661 3.385746 4.284239 4.938140 4.283134 18 H 5.581151 4.272020 4.141258 6.319881 7.244983 19 H 4.907759 3.846437 4.103014 5.763383 6.213914 20 Br 4.622175 3.313930 2.983768 5.227866 6.460451 21 H 4.537614 3.407043 3.778549 5.495540 5.820925 16 17 18 19 20 16 H 0.000000 17 H 2.462930 0.000000 18 H 6.464892 4.347397 0.000000 19 H 5.220994 3.282490 1.751524 0.000000 20 Br 6.112463 4.345618 2.911949 3.847912 0.000000 21 H 4.614386 2.305441 2.461973 2.357657 2.481013 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5490772 0.5687297 0.5144392 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 748.5156041026 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.20D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.007519 0.000431 -0.021671 Rot= 0.999988 0.003514 0.000462 0.003503 Ang= 0.57 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83334497 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001067538 -0.002683102 0.000203521 2 6 0.001261291 0.004645440 0.000437675 3 6 -0.000282738 -0.004330732 -0.002187146 4 6 -0.000076125 0.002156903 0.001632849 5 1 -0.000011343 -0.000009752 -0.000001486 6 1 0.000013287 -0.000039114 -0.000003654 7 1 -0.000043573 -0.000043573 -0.000013142 8 6 0.000030985 0.000095333 0.000188718 9 6 -0.000021511 0.000082322 -0.000163110 10 6 0.000042067 -0.000172621 0.000037148 11 6 -0.000038025 0.000150590 0.000102005 12 6 0.000081794 0.000088050 -0.000144147 13 1 -0.000009801 -0.000018219 0.000009408 14 1 0.000013277 -0.000022829 -0.000032961 15 1 0.000004412 0.000009952 0.000000696 16 1 -0.000002574 0.000001633 0.000003278 17 1 0.000020305 -0.000011648 -0.000011615 18 1 0.000059435 -0.000052589 0.000000979 19 1 0.000073045 0.000076083 -0.000052181 20 35 -0.000055649 0.000031824 -0.000060378 21 1 0.000008978 0.000046049 0.000053544 ------------------------------------------------------------------- Cartesian Forces: Max 0.004645440 RMS 0.000999284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002330706 RMS 0.000389098 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 9 out of 61 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= -5.33D-04 DEPred=-5.43D-04 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 1.4733D+00 6.3271D-01 Trust test= 9.80D-01 RLast= 2.11D-01 DXMaxT set to 8.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00309 0.00469 0.01427 0.01872 0.02154 Eigenvalues --- 0.02184 0.02201 0.02216 0.02226 0.02286 Eigenvalues --- 0.02422 0.02725 0.03818 0.04849 0.05339 Eigenvalues --- 0.05641 0.05785 0.08624 0.10642 0.11445 Eigenvalues --- 0.12860 0.14830 0.15499 0.15920 0.15993 Eigenvalues --- 0.16002 0.16048 0.16227 0.16450 0.18171 Eigenvalues --- 0.21794 0.22028 0.22547 0.23150 0.23704 Eigenvalues --- 0.26113 0.29337 0.33553 0.33898 0.34340 Eigenvalues --- 0.34577 0.34601 0.34860 0.35090 0.35403 Eigenvalues --- 0.35566 0.35575 0.35585 0.35786 0.36130 Eigenvalues --- 0.37800 0.42713 0.42820 0.46673 0.47120 Eigenvalues --- 0.474771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.74425108D-06 EMin= 3.09273616D-03 Quartic linear search produced a step of 0.01556. Iteration 1 RMS(Cart)= 0.00220921 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84477 -0.00002 0.00000 0.00004 0.00005 2.84482 R2 2.64071 -0.00012 0.00001 -0.00031 -0.00030 2.64041 R3 2.63956 0.00014 -0.00001 0.00030 0.00029 2.63985 R4 2.89684 0.00020 -0.00007 0.00083 0.00076 2.89760 R5 3.83351 0.00002 -0.00009 -0.00015 -0.00023 3.83328 R6 2.05306 -0.00001 0.00001 -0.00004 -0.00003 2.05303 R7 2.88453 -0.00002 -0.00001 0.00007 0.00006 2.88459 R8 2.06292 -0.00001 0.00002 -0.00009 -0.00008 2.06285 R9 2.07551 -0.00007 -0.00000 -0.00019 -0.00019 2.07532 R10 2.06363 -0.00001 -0.00000 -0.00001 -0.00001 2.06362 R11 2.06050 0.00002 -0.00000 0.00003 0.00002 2.06052 R12 2.06401 -0.00005 -0.00001 -0.00013 -0.00014 2.06387 R13 2.62896 0.00012 -0.00001 0.00029 0.00028 2.62924 R14 2.05006 -0.00001 0.00000 -0.00003 -0.00003 2.05003 R15 2.62555 -0.00006 0.00001 -0.00018 -0.00017 2.62539 R16 2.04759 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R17 2.63084 0.00006 -0.00001 0.00015 0.00014 2.63098 R18 2.04737 -0.00000 -0.00000 0.00000 0.00000 2.04737 R19 2.62468 -0.00007 0.00001 -0.00016 -0.00015 2.62452 R20 2.04767 0.00001 -0.00000 0.00002 0.00002 2.04769 R21 2.04471 -0.00002 0.00000 -0.00006 -0.00006 2.04465 A1 2.05782 0.00004 0.00000 0.00008 0.00008 2.05790 A2 2.15738 -0.00006 -0.00001 -0.00019 -0.00020 2.15718 A3 2.06736 0.00002 0.00000 0.00011 0.00012 2.06747 A4 2.04078 -0.00020 -0.00005 -0.00101 -0.00106 2.03972 A5 1.92635 0.00081 -0.00048 0.00026 -0.00022 1.92613 A6 1.90991 -0.00076 0.00054 0.00026 0.00080 1.91071 A7 1.90006 0.00027 -0.00001 0.00080 0.00078 1.90084 A8 1.89960 -0.00006 0.00000 0.00004 0.00004 1.89964 A9 1.76713 -0.00005 0.00002 -0.00024 -0.00022 1.76691 A10 2.05076 -0.00015 0.00001 -0.00070 -0.00069 2.05007 A11 1.88647 0.00014 -0.00011 0.00093 0.00082 1.88729 A12 1.83965 0.00006 0.00003 0.00018 0.00020 1.83985 A13 1.92777 -0.00085 0.00053 -0.00028 0.00026 1.92803 A14 1.89396 0.00089 -0.00052 -0.00023 -0.00075 1.89321 A15 1.85391 -0.00002 0.00003 0.00019 0.00023 1.85413 A16 1.91358 -0.00001 0.00003 -0.00004 -0.00001 1.91357 A17 1.95123 -0.00000 0.00001 -0.00014 -0.00013 1.95110 A18 1.94725 -0.00004 -0.00005 -0.00013 -0.00017 1.94708 A19 1.88170 -0.00000 -0.00002 -0.00010 -0.00012 1.88158 A20 1.87717 0.00003 0.00002 0.00026 0.00028 1.87745 A21 1.89025 0.00002 0.00001 0.00016 0.00017 1.89042 A22 2.11231 -0.00003 -0.00000 -0.00014 -0.00014 2.11217 A23 2.08571 0.00002 -0.00000 0.00015 0.00015 2.08586 A24 2.08516 0.00001 0.00000 -0.00001 -0.00000 2.08515 A25 2.09380 0.00001 0.00000 0.00005 0.00005 2.09385 A26 2.09041 -0.00001 0.00000 -0.00004 -0.00003 2.09037 A27 2.09892 -0.00000 -0.00000 -0.00000 -0.00001 2.09892 A28 2.08573 0.00002 -0.00000 0.00007 0.00007 2.08580 A29 2.09902 -0.00000 -0.00000 0.00002 0.00001 2.09903 A30 2.09839 -0.00002 0.00000 -0.00010 -0.00009 2.09830 A31 2.10214 -0.00003 -0.00000 -0.00010 -0.00010 2.10204 A32 2.09466 -0.00002 0.00001 -0.00018 -0.00017 2.09449 A33 2.08635 0.00005 -0.00000 0.00029 0.00028 2.08663 A34 2.10496 0.00000 0.00000 -0.00001 -0.00001 2.10495 A35 2.08966 -0.00002 0.00000 -0.00016 -0.00016 2.08950 A36 2.08823 0.00002 -0.00000 0.00017 0.00017 2.08840 D1 1.77615 -0.00061 0.00028 -0.00267 -0.00239 1.77376 D2 -2.32304 0.00032 -0.00021 -0.00215 -0.00235 -2.32540 D3 -0.39293 0.00028 -0.00014 -0.00216 -0.00230 -0.39523 D4 -1.32683 -0.00061 0.00030 -0.00254 -0.00224 -1.32907 D5 0.85716 0.00032 -0.00020 -0.00202 -0.00221 0.85495 D6 2.78728 0.00028 -0.00012 -0.00204 -0.00216 2.78511 D7 -3.09072 0.00001 0.00001 0.00082 0.00083 -3.08989 D8 0.05429 -0.00000 0.00002 0.00005 0.00007 0.05436 D9 0.01430 0.00001 -0.00000 0.00069 0.00069 0.01499 D10 -3.12388 -0.00000 0.00001 -0.00008 -0.00007 -3.12395 D11 3.09239 -0.00001 -0.00002 -0.00066 -0.00068 3.09171 D12 -0.07708 -0.00000 -0.00003 -0.00047 -0.00050 -0.07758 D13 -0.01039 -0.00001 -0.00000 -0.00053 -0.00053 -0.01093 D14 3.10332 -0.00000 -0.00001 -0.00034 -0.00036 3.10296 D15 0.83776 0.00233 0.00000 0.00000 -0.00000 0.83776 D16 3.03275 0.00117 0.00064 -0.00011 0.00053 3.03328 D17 -1.27379 0.00123 0.00064 0.00060 0.00125 -1.27254 D18 -1.35937 0.00114 0.00072 -0.00026 0.00045 -1.35891 D19 0.83563 -0.00003 0.00135 -0.00037 0.00098 0.83661 D20 2.81227 0.00004 0.00136 0.00034 0.00170 2.81397 D21 3.01205 0.00109 0.00070 -0.00039 0.00031 3.01236 D22 -1.07614 -0.00007 0.00134 -0.00050 0.00084 -1.07530 D23 0.90050 -0.00001 0.00134 0.00022 0.00156 0.90206 D24 3.13492 -0.00046 0.00016 -0.00257 -0.00242 3.13250 D25 -1.06246 -0.00047 0.00015 -0.00281 -0.00266 -1.06512 D26 1.05727 -0.00047 0.00014 -0.00279 -0.00265 1.05463 D27 0.96041 0.00023 -0.00016 -0.00306 -0.00322 0.95719 D28 3.04622 0.00021 -0.00017 -0.00329 -0.00346 3.04276 D29 -1.11723 0.00022 -0.00018 -0.00327 -0.00345 -1.12068 D30 -1.06522 0.00022 -0.00021 -0.00299 -0.00320 -1.06842 D31 1.02059 0.00021 -0.00021 -0.00323 -0.00344 1.01714 D32 3.14032 0.00021 -0.00022 -0.00321 -0.00343 3.13689 D33 -0.00877 0.00001 -0.00001 0.00031 0.00030 -0.00847 D34 -3.13889 -0.00001 0.00000 -0.00040 -0.00040 -3.13929 D35 3.12941 0.00003 -0.00002 0.00107 0.00106 3.13046 D36 -0.00071 0.00001 -0.00000 0.00037 0.00036 -0.00035 D37 -0.00090 -0.00004 0.00002 -0.00146 -0.00144 -0.00234 D38 -3.13215 -0.00001 0.00001 -0.00036 -0.00036 -3.13251 D39 3.12916 -0.00002 0.00001 -0.00075 -0.00074 3.12842 D40 -0.00209 0.00001 -0.00001 0.00035 0.00034 -0.00175 D41 0.00474 0.00004 -0.00002 0.00162 0.00160 0.00634 D42 -3.12776 0.00001 -0.00000 0.00031 0.00030 -3.12746 D43 3.13600 0.00001 -0.00001 0.00052 0.00052 3.13651 D44 0.00349 -0.00002 0.00001 -0.00079 -0.00078 0.00272 D45 0.00101 -0.00001 0.00001 -0.00062 -0.00061 0.00041 D46 -3.11272 -0.00002 0.00002 -0.00080 -0.00078 -3.11350 D47 3.13356 0.00002 -0.00001 0.00069 0.00068 3.13424 D48 0.01983 0.00001 0.00001 0.00050 0.00050 0.02033 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.008068 0.001800 NO RMS Displacement 0.002210 0.001200 NO Predicted change in Energy=-9.956795D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008156 0.094851 -0.085603 2 6 0 0.056277 0.178454 1.416104 3 6 0 1.351482 -0.301428 2.081914 4 6 0 2.669899 0.207970 1.505398 5 1 0 3.504030 -0.203330 2.077733 6 1 0 2.799406 -0.091762 0.465051 7 1 0 2.737733 1.296653 1.559854 8 6 0 -0.722374 -0.964307 -0.651616 9 6 0 -0.772972 -1.138863 -2.031031 10 6 0 -0.115033 -0.246348 -2.868092 11 6 0 0.589121 0.820115 -2.315647 12 6 0 0.642384 0.989967 -0.938265 13 1 0 1.171296 1.837829 -0.523451 14 1 0 1.094271 1.528559 -2.961484 15 1 0 -0.158224 -0.372864 -3.943236 16 1 0 -1.334728 -1.966085 -2.448382 17 1 0 -1.247689 -1.660053 -0.005985 18 1 0 1.288896 -0.076449 3.148254 19 1 0 1.334758 -1.396272 1.997635 20 35 0 -0.339821 2.069075 2.035303 21 1 0 -0.780996 -0.364684 1.845372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505412 0.000000 3 C 2.589167 1.533345 0.000000 4 C 3.117060 2.615314 1.526461 0.000000 5 H 4.135745 3.531362 2.154787 1.092021 0.000000 6 H 2.867132 2.915866 2.180525 1.090382 1.763430 7 H 3.419323 2.908821 2.179015 1.092153 1.762203 8 C 1.397245 2.487503 3.494635 4.187417 5.088312 9 C 2.427279 3.782290 4.704351 5.116019 6.004158 10 C 2.805367 4.308613 5.162970 5.204773 6.128675 11 C 2.419885 3.823823 4.601912 4.393716 5.370840 12 C 1.396949 2.558345 3.360357 3.270141 4.325416 13 H 2.149602 2.785438 3.375917 3.003078 4.046497 14 H 3.397286 4.697179 5.371301 4.917275 5.848084 15 H 3.888780 5.391891 6.211823 6.166300 7.049320 16 H 3.404405 4.633379 5.523621 6.032904 6.856136 17 H 2.149993 2.665103 3.600121 4.595789 5.389133 18 H 3.488484 2.141184 1.091611 2.164958 2.463521 19 H 2.892534 2.110085 1.098210 2.144410 2.476947 20 Br 2.916471 2.028484 2.912381 3.578118 4.465514 21 H 2.130052 1.086414 2.146489 3.514569 4.294354 6 7 8 9 10 6 H 0.000000 7 H 1.769208 0.000000 8 C 3.796210 4.687738 0.000000 9 C 4.482045 5.581330 1.391335 0.000000 10 C 4.430315 5.488701 2.407715 1.389294 0.000000 11 C 3.667309 4.456808 2.770051 2.402894 1.392255 12 C 2.791447 3.274927 2.400816 2.780160 2.413791 13 H 2.711309 2.662097 3.384432 3.861823 3.390543 14 H 4.156208 4.816352 3.853578 3.386367 2.149752 15 H 5.315975 6.438778 3.391582 2.149697 1.083423 16 H 5.393722 6.579997 2.146370 1.083535 2.149723 17 H 4.365820 5.203609 1.084831 2.144250 3.387201 18 H 3.079197 2.550991 4.390047 5.674946 6.180316 19 H 2.489127 3.067872 3.381852 4.554002 5.205720 20 Br 4.121850 3.208430 4.070294 5.197457 5.427246 21 H 3.846953 3.901669 2.568645 3.952964 4.761749 11 12 13 14 15 11 C 0.000000 12 C 1.388837 0.000000 13 H 2.141643 1.081984 0.000000 14 H 1.083593 2.141891 2.458777 0.000000 15 H 2.151922 3.395310 4.283657 2.479514 0.000000 16 H 3.388470 3.863634 4.945228 4.286706 2.481351 17 H 3.854821 3.385871 4.284208 4.938319 4.283192 18 H 5.581015 4.272570 4.142428 6.320034 7.243704 19 H 4.906399 3.846171 4.103902 5.762407 6.210500 20 Br 4.620996 3.312296 2.980633 5.226534 6.460570 21 H 4.538177 3.407304 3.778072 5.496077 5.822018 16 17 18 19 20 16 H 0.000000 17 H 2.463034 0.000000 18 H 6.463472 4.346411 0.000000 19 H 5.217079 3.279193 1.751560 0.000000 20 Br 6.113574 4.347122 2.914558 3.848930 0.000000 21 H 4.615997 2.307229 2.462729 2.358766 2.480703 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5493998 0.5688329 0.5145445 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 748.5546075539 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.20D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.000234 0.001384 0.000455 Rot= 1.000000 0.000108 0.000003 0.000186 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83334610 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001061222 -0.002563712 0.000193368 2 6 0.001431897 0.004586190 0.000517694 3 6 -0.000338613 -0.004215761 -0.002342311 4 6 -0.000077328 0.002125834 0.001663003 5 1 -0.000003373 0.000004682 0.000004809 6 1 0.000000722 -0.000007916 -0.000000556 7 1 0.000002099 -0.000006424 -0.000006841 8 6 0.000035885 0.000027057 0.000051635 9 6 0.000013991 0.000018333 -0.000064087 10 6 -0.000044186 -0.000050572 0.000010930 11 6 0.000033991 0.000030856 0.000061628 12 6 0.000019642 0.000031494 -0.000073860 13 1 -0.000000066 -0.000004787 0.000004183 14 1 -0.000001233 -0.000005390 -0.000008237 15 1 0.000005799 0.000002904 -0.000000065 16 1 -0.000004091 -0.000000545 0.000004197 17 1 -0.000002378 -0.000001973 -0.000005533 18 1 0.000010906 -0.000002703 0.000004809 19 1 -0.000010627 0.000019157 -0.000014759 20 35 -0.000009694 0.000003409 0.000001513 21 1 -0.000002122 0.000009868 -0.000001522 ------------------------------------------------------------------- Cartesian Forces: Max 0.004586190 RMS 0.000990273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002392570 RMS 0.000396023 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 9 out of 61 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= -1.12D-06 DEPred=-9.96D-07 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-02 DXNew= 1.4733D+00 3.6256D-02 Trust test= 1.13D+00 RLast= 1.21D-02 DXMaxT set to 8.76D-01 ITU= 1 1 0 Eigenvalues --- 0.00287 0.00464 0.01431 0.01872 0.02156 Eigenvalues --- 0.02181 0.02200 0.02216 0.02223 0.02285 Eigenvalues --- 0.02539 0.02716 0.03803 0.04834 0.05344 Eigenvalues --- 0.05637 0.05788 0.08601 0.10777 0.11448 Eigenvalues --- 0.12842 0.14568 0.15520 0.15917 0.15988 Eigenvalues --- 0.16004 0.16026 0.16230 0.16417 0.18161 Eigenvalues --- 0.21683 0.22036 0.22443 0.23146 0.23687 Eigenvalues --- 0.25083 0.29534 0.33312 0.33893 0.33993 Eigenvalues --- 0.34537 0.34597 0.34867 0.35091 0.35230 Eigenvalues --- 0.35555 0.35573 0.35582 0.35609 0.35973 Eigenvalues --- 0.37816 0.42696 0.42812 0.46679 0.47139 Eigenvalues --- 0.475141000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.32281308D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27322 -0.27322 Iteration 1 RMS(Cart)= 0.00049260 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84482 0.00001 0.00001 0.00001 0.00003 2.84484 R2 2.64041 -0.00003 -0.00008 -0.00004 -0.00012 2.64029 R3 2.63985 0.00005 0.00008 0.00007 0.00015 2.64000 R4 2.89760 0.00000 0.00021 -0.00014 0.00007 2.89767 R5 3.83328 0.00001 -0.00006 0.00004 -0.00002 3.83326 R6 2.05303 -0.00000 -0.00001 -0.00001 -0.00001 2.05301 R7 2.88459 0.00001 0.00002 0.00006 0.00008 2.88467 R8 2.06285 0.00000 -0.00002 0.00002 -0.00000 2.06284 R9 2.07532 -0.00002 -0.00005 -0.00001 -0.00007 2.07525 R10 2.06362 -0.00000 -0.00000 0.00000 -0.00000 2.06362 R11 2.06052 0.00000 0.00001 0.00000 0.00001 2.06053 R12 2.06387 -0.00001 -0.00004 0.00000 -0.00003 2.06384 R13 2.62924 0.00004 0.00008 0.00004 0.00012 2.62936 R14 2.05003 -0.00000 -0.00001 0.00000 -0.00000 2.05003 R15 2.62539 -0.00004 -0.00005 -0.00007 -0.00012 2.62527 R16 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04759 R17 2.63098 0.00004 0.00004 0.00007 0.00011 2.63109 R18 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R19 2.62452 -0.00004 -0.00004 -0.00008 -0.00012 2.62440 R20 2.04769 0.00000 0.00001 -0.00000 0.00000 2.04770 R21 2.04465 -0.00000 -0.00002 0.00000 -0.00001 2.04464 A1 2.05790 0.00001 0.00002 0.00001 0.00003 2.05793 A2 2.15718 -0.00001 -0.00005 0.00001 -0.00004 2.15714 A3 2.06747 -0.00000 0.00003 -0.00002 0.00001 2.06748 A4 2.03972 -0.00005 -0.00029 0.00002 -0.00027 2.03945 A5 1.92613 0.00090 -0.00006 0.00015 0.00009 1.92622 A6 1.91071 -0.00087 0.00022 -0.00014 0.00008 1.91078 A7 1.90084 0.00010 0.00021 -0.00006 0.00015 1.90100 A8 1.89964 -0.00006 0.00001 0.00007 0.00008 1.89973 A9 1.76691 -0.00001 -0.00006 -0.00005 -0.00011 1.76680 A10 2.05007 -0.00004 -0.00019 0.00004 -0.00015 2.04991 A11 1.88729 0.00007 0.00022 -0.00003 0.00020 1.88749 A12 1.83985 -0.00002 0.00006 -0.00018 -0.00013 1.83973 A13 1.92803 -0.00088 0.00007 -0.00004 0.00003 1.92805 A14 1.89321 0.00093 -0.00020 0.00018 -0.00003 1.89318 A15 1.85413 -0.00001 0.00006 0.00004 0.00010 1.85423 A16 1.91357 -0.00000 -0.00000 -0.00001 -0.00002 1.91355 A17 1.95110 -0.00001 -0.00004 0.00001 -0.00003 1.95107 A18 1.94708 0.00001 -0.00005 0.00010 0.00005 1.94713 A19 1.88158 0.00000 -0.00003 0.00002 -0.00002 1.88156 A20 1.87745 -0.00000 0.00008 -0.00008 -0.00001 1.87744 A21 1.89042 -0.00000 0.00005 -0.00003 0.00002 1.89044 A22 2.11217 0.00000 -0.00004 0.00004 -0.00000 2.11217 A23 2.08586 0.00001 0.00004 0.00002 0.00006 2.08592 A24 2.08515 -0.00001 -0.00000 -0.00006 -0.00006 2.08509 A25 2.09385 -0.00000 0.00001 -0.00003 -0.00001 2.09383 A26 2.09037 -0.00000 -0.00001 -0.00003 -0.00004 2.09034 A27 2.09892 0.00001 -0.00000 0.00005 0.00005 2.09896 A28 2.08580 0.00000 0.00002 0.00000 0.00002 2.08583 A29 2.09903 0.00000 0.00000 0.00003 0.00003 2.09906 A30 2.09830 -0.00001 -0.00003 -0.00003 -0.00006 2.09824 A31 2.10204 -0.00000 -0.00003 0.00002 -0.00001 2.10203 A32 2.09449 -0.00001 -0.00005 -0.00004 -0.00009 2.09440 A33 2.08663 0.00001 0.00008 0.00002 0.00009 2.08673 A34 2.10495 -0.00000 -0.00000 -0.00001 -0.00001 2.10494 A35 2.08950 -0.00000 -0.00004 -0.00001 -0.00006 2.08944 A36 2.08840 0.00001 0.00005 0.00003 0.00008 2.08848 D1 1.77376 -0.00058 -0.00065 0.00010 -0.00055 1.77321 D2 -2.32540 0.00030 -0.00064 0.00017 -0.00048 -2.32587 D3 -0.39523 0.00029 -0.00063 0.00011 -0.00052 -0.39575 D4 -1.32907 -0.00058 -0.00061 0.00023 -0.00038 -1.32945 D5 0.85495 0.00030 -0.00060 0.00030 -0.00031 0.85464 D6 2.78511 0.00029 -0.00059 0.00024 -0.00035 2.78476 D7 -3.08989 -0.00000 0.00023 -0.00020 0.00003 -3.08986 D8 0.05436 0.00000 0.00002 0.00013 0.00015 0.05451 D9 0.01499 -0.00000 0.00019 -0.00032 -0.00013 0.01485 D10 -3.12395 -0.00000 -0.00002 0.00001 -0.00001 -3.12396 D11 3.09171 -0.00000 -0.00019 -0.00003 -0.00021 3.09150 D12 -0.07758 -0.00000 -0.00014 0.00004 -0.00010 -0.07768 D13 -0.01093 0.00000 -0.00015 0.00010 -0.00004 -0.01097 D14 3.10296 0.00000 -0.00010 0.00017 0.00007 3.10303 D15 0.83776 0.00239 -0.00000 0.00000 0.00000 0.83776 D16 3.03328 0.00122 0.00014 -0.00005 0.00009 3.03337 D17 -1.27254 0.00123 0.00034 -0.00011 0.00023 -1.27231 D18 -1.35891 0.00112 0.00012 -0.00017 -0.00004 -1.35896 D19 0.83661 -0.00005 0.00027 -0.00022 0.00005 0.83666 D20 2.81397 -0.00004 0.00046 -0.00028 0.00019 2.81416 D21 3.01236 0.00112 0.00008 -0.00011 -0.00003 3.01233 D22 -1.07530 -0.00006 0.00023 -0.00017 0.00006 -1.07524 D23 0.90206 -0.00005 0.00043 -0.00022 0.00020 0.90226 D24 3.13250 -0.00047 -0.00066 -0.00030 -0.00096 3.13154 D25 -1.06512 -0.00047 -0.00073 -0.00029 -0.00101 -1.06613 D26 1.05463 -0.00047 -0.00072 -0.00025 -0.00097 1.05365 D27 0.95719 0.00025 -0.00088 -0.00026 -0.00114 0.95605 D28 3.04276 0.00025 -0.00095 -0.00024 -0.00119 3.04157 D29 -1.12068 0.00025 -0.00094 -0.00021 -0.00115 -1.12183 D30 -1.06842 0.00021 -0.00087 -0.00038 -0.00125 -1.06968 D31 1.01714 0.00021 -0.00094 -0.00036 -0.00130 1.01584 D32 3.13689 0.00021 -0.00094 -0.00033 -0.00127 3.13562 D33 -0.00847 0.00000 0.00008 0.00007 0.00015 -0.00832 D34 -3.13929 0.00000 -0.00011 0.00027 0.00016 -3.13913 D35 3.13046 0.00000 0.00029 -0.00026 0.00003 3.13050 D36 -0.00035 0.00000 0.00010 -0.00006 0.00004 -0.00031 D37 -0.00234 -0.00000 -0.00039 0.00040 0.00001 -0.00234 D38 -3.13251 -0.00000 -0.00010 0.00000 -0.00009 -3.13261 D39 3.12842 0.00000 -0.00020 0.00020 -0.00000 3.12842 D40 -0.00175 -0.00000 0.00009 -0.00020 -0.00011 -0.00185 D41 0.00634 -0.00000 0.00044 -0.00062 -0.00018 0.00616 D42 -3.12746 -0.00000 0.00008 -0.00016 -0.00008 -3.12753 D43 3.13651 -0.00000 0.00014 -0.00022 -0.00008 3.13643 D44 0.00272 0.00000 -0.00021 0.00024 0.00002 0.00274 D45 0.00041 0.00000 -0.00017 0.00037 0.00020 0.00061 D46 -3.11350 0.00000 -0.00021 0.00031 0.00009 -3.11341 D47 3.13424 0.00000 0.00019 -0.00009 0.00010 3.13434 D48 0.02033 -0.00000 0.00014 -0.00015 -0.00001 0.02032 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002605 0.001800 NO RMS Displacement 0.000493 0.001200 YES Predicted change in Energy=-5.849773D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008295 0.095027 -0.085422 2 6 0 0.056087 0.178697 1.416298 3 6 0 1.351337 -0.301543 2.081843 4 6 0 2.669681 0.207697 1.504912 5 1 0 3.503886 -0.202979 2.077585 6 1 0 2.799249 -0.092887 0.464815 7 1 0 2.737320 1.296420 1.558476 8 6 0 -0.722121 -0.964317 -0.651423 9 6 0 -0.772594 -1.138926 -2.030898 10 6 0 -0.114761 -0.246358 -2.867884 11 6 0 0.589226 0.820277 -2.315408 12 6 0 0.642189 0.990291 -0.938098 13 1 0 1.170852 1.838262 -0.523207 14 1 0 1.094337 1.528689 -2.961312 15 1 0 -0.157754 -0.372920 -3.943030 16 1 0 -1.334207 -1.966255 -2.448232 17 1 0 -1.247366 -1.660176 -0.005861 18 1 0 1.289176 -0.076769 3.148251 19 1 0 1.334326 -1.396323 1.997240 20 35 0 -0.339725 2.069347 2.035553 21 1 0 -0.781282 -0.364228 1.845630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505426 0.000000 3 C 2.588997 1.533380 0.000000 4 C 3.116635 2.615256 1.526501 0.000000 5 H 4.135556 3.531331 2.154808 1.092020 0.000000 6 H 2.867120 2.916165 2.180543 1.090386 1.763423 7 H 3.418209 2.908356 2.179071 1.092136 1.762185 8 C 1.397181 2.487481 3.494173 4.186612 5.087854 9 C 2.427276 3.782327 4.703927 5.115135 6.003658 10 C 2.805348 4.308605 5.162586 5.203906 6.128145 11 C 2.419888 3.823806 4.601643 4.392994 5.370353 12 C 1.397026 2.558394 3.360323 3.269781 4.325222 13 H 2.149631 2.785415 3.376038 3.003082 4.046460 14 H 3.397341 4.697223 5.371146 4.916695 5.847657 15 H 3.888760 5.391883 6.211405 6.165353 7.048709 16 H 3.404380 4.633393 5.523133 6.031960 6.855604 17 H 2.149968 2.665142 3.599673 4.595067 5.388744 18 H 3.488493 2.141362 1.091610 2.165012 2.463167 19 H 2.892099 2.109995 1.098176 2.144398 2.477401 20 Br 2.916559 2.028472 2.912551 3.578245 4.465263 21 H 2.130114 1.086407 2.146576 3.514588 4.294469 6 7 8 9 10 6 H 0.000000 7 H 1.769210 0.000000 8 C 3.795448 4.686398 0.000000 9 C 4.481166 5.579786 1.391397 0.000000 10 C 4.429661 5.487003 2.407706 1.389233 0.000000 11 C 3.667113 4.455109 2.770063 2.402910 1.392314 12 C 2.791836 3.273556 2.400836 2.780178 2.413784 13 H 2.712417 2.660981 3.384410 3.861834 3.390568 14 H 4.156270 4.814751 3.853593 3.386336 2.149753 15 H 5.315204 6.436981 3.391597 2.149661 1.083423 16 H 5.392663 6.578457 2.146404 1.083536 2.149698 17 H 4.364977 5.202532 1.084828 2.144267 3.387160 18 H 3.079189 2.551501 4.389827 5.674738 6.180104 19 H 2.488629 3.067862 3.380979 4.553159 5.204969 20 Br 4.122575 3.208306 4.070526 5.197731 5.427411 21 H 3.847139 3.901381 2.568829 3.953188 4.761865 11 12 13 14 15 11 C 0.000000 12 C 1.388774 0.000000 13 H 2.141627 1.081977 0.000000 14 H 1.083594 2.141893 2.458870 0.000000 15 H 2.151942 3.395272 4.283656 2.479439 0.000000 16 H 3.388510 3.863653 4.945239 4.286690 2.481366 17 H 3.854831 3.385920 4.284214 4.938332 4.283174 18 H 5.580877 4.272640 4.142578 6.319985 7.243450 19 H 4.905856 3.845931 4.103891 5.761990 6.209707 20 Br 4.621037 3.312267 2.980352 5.226615 6.460746 21 H 4.538236 3.407364 3.777986 5.496160 5.822151 16 17 18 19 20 16 H 0.000000 17 H 2.463007 0.000000 18 H 6.463197 4.346222 0.000000 19 H 5.216139 3.278286 1.751596 0.000000 20 Br 6.113870 4.347473 2.915000 3.848997 0.000000 21 H 4.616218 2.307539 2.462976 2.358813 2.480591 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5495167 0.5688193 0.5145441 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 748.5551380162 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.20D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.000032 0.000226 0.000235 Rot= 1.000000 0.000001 -0.000000 0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83334616 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001031952 -0.002511885 0.000183243 2 6 0.001444782 0.004581738 0.000521711 3 6 -0.000340477 -0.004176563 -0.002368286 4 6 -0.000080449 0.002101316 0.001672430 5 1 -0.000001508 0.000002808 0.000003930 6 1 -0.000002510 -0.000000519 0.000001020 7 1 0.000001782 0.000002037 -0.000001040 8 6 0.000007924 0.000008930 0.000008240 9 6 0.000002781 0.000005752 -0.000015519 10 6 -0.000007761 -0.000017613 0.000000384 11 6 0.000003847 0.000009009 0.000015969 12 6 0.000004213 -0.000000303 -0.000017476 13 1 0.000002797 -0.000000706 0.000001825 14 1 -0.000000070 -0.000001339 -0.000001658 15 1 0.000003077 0.000002020 -0.000000655 16 1 -0.000000696 -0.000000598 0.000002750 17 1 -0.000001137 -0.000001708 -0.000000733 18 1 -0.000000544 0.000003128 0.000000465 19 1 -0.000004494 -0.000001456 -0.000001043 20 35 0.000001376 -0.000002016 -0.000000679 21 1 -0.000000981 -0.000002029 -0.000004879 ------------------------------------------------------------------- Cartesian Forces: Max 0.004581738 RMS 0.000985201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002395408 RMS 0.000396308 Search for a local minimum. Step number 4 out of a maximum of 115 on scan point 9 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.49D-08 DEPred=-5.85D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 3.71D-03 DXMaxT set to 8.76D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00286 0.00444 0.01445 0.01867 0.02158 Eigenvalues --- 0.02189 0.02204 0.02216 0.02226 0.02279 Eigenvalues --- 0.02559 0.02708 0.03792 0.04821 0.05351 Eigenvalues --- 0.05657 0.05826 0.08651 0.10660 0.11456 Eigenvalues --- 0.12788 0.14046 0.15395 0.15926 0.15969 Eigenvalues --- 0.16005 0.16014 0.16226 0.16372 0.18177 Eigenvalues --- 0.21596 0.22035 0.22207 0.23183 0.23743 Eigenvalues --- 0.26140 0.29491 0.32083 0.33677 0.33943 Eigenvalues --- 0.34545 0.34607 0.34802 0.35090 0.35137 Eigenvalues --- 0.35496 0.35574 0.35580 0.35592 0.35950 Eigenvalues --- 0.37849 0.42669 0.42827 0.46670 0.47173 Eigenvalues --- 0.475061000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.99715076D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18334 -0.20020 0.01686 Iteration 1 RMS(Cart)= 0.00014600 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84484 0.00001 0.00000 0.00001 0.00002 2.84486 R2 2.64029 -0.00001 -0.00002 -0.00001 -0.00003 2.64026 R3 2.64000 0.00001 0.00002 0.00001 0.00003 2.64003 R4 2.89767 -0.00001 -0.00000 -0.00003 -0.00003 2.89764 R5 3.83326 -0.00000 -0.00000 -0.00003 -0.00003 3.83323 R6 2.05301 -0.00000 -0.00000 0.00000 0.00000 2.05301 R7 2.88467 -0.00000 0.00001 -0.00001 0.00000 2.88467 R8 2.06284 0.00000 0.00000 0.00000 0.00000 2.06285 R9 2.07525 0.00000 -0.00001 0.00001 -0.00000 2.07525 R10 2.06362 -0.00000 -0.00000 0.00000 0.00000 2.06362 R11 2.06053 -0.00000 0.00000 -0.00000 -0.00000 2.06053 R12 2.06384 0.00000 -0.00000 0.00000 0.00000 2.06384 R13 2.62936 0.00001 0.00002 0.00001 0.00003 2.62939 R14 2.05003 0.00000 -0.00000 0.00000 0.00000 2.05003 R15 2.62527 -0.00001 -0.00002 -0.00001 -0.00003 2.62524 R16 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 R17 2.63109 0.00001 0.00002 0.00001 0.00003 2.63113 R18 2.04737 0.00000 -0.00000 0.00000 0.00000 2.04737 R19 2.62440 -0.00001 -0.00002 -0.00002 -0.00003 2.62437 R20 2.04770 -0.00000 -0.00000 -0.00000 -0.00000 2.04770 R21 2.04464 0.00000 -0.00000 0.00000 0.00000 2.04464 A1 2.05793 0.00000 0.00000 0.00002 0.00002 2.05795 A2 2.15714 0.00000 -0.00000 -0.00001 -0.00001 2.15713 A3 2.06748 -0.00000 0.00000 -0.00001 -0.00001 2.06747 A4 2.03945 -0.00001 -0.00003 0.00002 -0.00002 2.03944 A5 1.92622 0.00089 0.00002 -0.00002 0.00000 1.92622 A6 1.91078 -0.00089 0.00000 -0.00004 -0.00004 1.91075 A7 1.90100 0.00007 0.00001 0.00000 0.00001 1.90101 A8 1.89973 -0.00008 0.00001 0.00000 0.00002 1.89974 A9 1.76680 0.00000 -0.00002 0.00005 0.00003 1.76682 A10 2.04991 -0.00001 -0.00002 0.00002 0.00000 2.04991 A11 1.88749 0.00005 0.00002 -0.00002 -0.00000 1.88749 A12 1.83973 -0.00002 -0.00003 0.00001 -0.00002 1.83971 A13 1.92805 -0.00088 0.00000 -0.00003 -0.00003 1.92803 A14 1.89318 0.00092 0.00001 0.00002 0.00002 1.89321 A15 1.85423 -0.00001 0.00001 0.00001 0.00002 1.85425 A16 1.91355 -0.00000 -0.00000 -0.00001 -0.00001 1.91354 A17 1.95107 -0.00000 -0.00000 -0.00001 -0.00001 1.95106 A18 1.94713 0.00000 0.00001 0.00001 0.00002 1.94714 A19 1.88156 0.00000 -0.00000 0.00002 0.00002 1.88158 A20 1.87744 -0.00000 -0.00001 -0.00002 -0.00002 1.87742 A21 1.89044 -0.00000 0.00000 -0.00000 -0.00000 1.89044 A22 2.11217 0.00000 0.00000 0.00001 0.00001 2.11218 A23 2.08592 0.00000 0.00001 0.00000 0.00001 2.08593 A24 2.08509 -0.00000 -0.00001 -0.00001 -0.00002 2.08507 A25 2.09383 -0.00000 -0.00000 -0.00000 -0.00000 2.09383 A26 2.09034 -0.00000 -0.00001 -0.00002 -0.00002 2.09031 A27 2.09896 0.00000 0.00001 0.00002 0.00003 2.09899 A28 2.08583 -0.00000 0.00000 -0.00001 -0.00001 2.08582 A29 2.09906 0.00000 0.00001 0.00002 0.00003 2.09909 A30 2.09824 -0.00000 -0.00001 -0.00002 -0.00002 2.09822 A31 2.10203 0.00000 0.00000 0.00001 0.00001 2.10204 A32 2.09440 -0.00000 -0.00001 -0.00001 -0.00003 2.09438 A33 2.08673 0.00000 0.00001 0.00001 0.00002 2.08675 A34 2.10494 0.00000 -0.00000 0.00001 0.00000 2.10494 A35 2.08944 -0.00000 -0.00001 -0.00001 -0.00002 2.08942 A36 2.08848 0.00000 0.00001 0.00000 0.00001 2.08849 D1 1.77321 -0.00058 -0.00006 0.00023 0.00017 1.77338 D2 -2.32587 0.00030 -0.00005 0.00022 0.00018 -2.32570 D3 -0.39575 0.00029 -0.00006 0.00025 0.00019 -0.39556 D4 -1.32945 -0.00058 -0.00003 0.00021 0.00018 -1.32928 D5 0.85464 0.00030 -0.00002 0.00020 0.00018 0.85483 D6 2.78476 0.00029 -0.00003 0.00023 0.00020 2.78496 D7 -3.08986 -0.00000 -0.00001 -0.00002 -0.00003 -3.08989 D8 0.05451 0.00000 0.00003 -0.00005 -0.00002 0.05448 D9 0.01485 -0.00000 -0.00004 0.00000 -0.00003 0.01482 D10 -3.12396 -0.00000 -0.00000 -0.00003 -0.00003 -3.12399 D11 3.09150 0.00000 -0.00003 0.00006 0.00003 3.09153 D12 -0.07768 0.00000 -0.00001 0.00005 0.00004 -0.07765 D13 -0.01097 0.00000 0.00000 0.00004 0.00004 -0.01093 D14 3.10303 0.00000 0.00002 0.00003 0.00005 3.10308 D15 0.83776 0.00240 0.00000 0.00000 0.00000 0.83776 D16 3.03337 0.00122 0.00001 -0.00004 -0.00003 3.03334 D17 -1.27231 0.00122 0.00002 -0.00004 -0.00002 -1.27233 D18 -1.35896 0.00112 -0.00002 0.00002 -0.00000 -1.35896 D19 0.83666 -0.00005 -0.00001 -0.00003 -0.00003 0.83662 D20 2.81416 -0.00005 0.00001 -0.00002 -0.00002 2.81414 D21 3.01233 0.00112 -0.00001 -0.00004 -0.00005 3.01229 D22 -1.07524 -0.00005 -0.00000 -0.00008 -0.00008 -1.07532 D23 0.90226 -0.00005 0.00001 -0.00008 -0.00007 0.90220 D24 3.13154 -0.00047 -0.00014 -0.00011 -0.00025 3.13129 D25 -1.06613 -0.00047 -0.00014 -0.00009 -0.00023 -1.06636 D26 1.05365 -0.00047 -0.00013 -0.00009 -0.00022 1.05343 D27 0.95605 0.00025 -0.00015 -0.00007 -0.00023 0.95583 D28 3.04157 0.00025 -0.00016 -0.00005 -0.00021 3.04136 D29 -1.12183 0.00025 -0.00015 -0.00005 -0.00020 -1.12203 D30 -1.06968 0.00022 -0.00018 -0.00008 -0.00025 -1.06993 D31 1.01584 0.00022 -0.00018 -0.00005 -0.00023 1.01560 D32 3.13562 0.00022 -0.00017 -0.00005 -0.00023 3.13540 D33 -0.00832 0.00000 0.00002 0.00001 0.00003 -0.00829 D34 -3.13913 0.00000 0.00004 -0.00002 0.00002 -3.13911 D35 3.13050 0.00000 -0.00001 0.00004 0.00003 3.13053 D36 -0.00031 0.00000 0.00000 0.00002 0.00002 -0.00029 D37 -0.00234 -0.00000 0.00003 -0.00006 -0.00004 -0.00237 D38 -3.13261 -0.00000 -0.00001 -0.00000 -0.00001 -3.13262 D39 3.12842 -0.00000 0.00001 -0.00004 -0.00002 3.12839 D40 -0.00185 0.00000 -0.00003 0.00002 -0.00000 -0.00186 D41 0.00616 0.00000 -0.00006 0.00011 0.00005 0.00620 D42 -3.12753 0.00000 -0.00002 0.00003 0.00001 -3.12753 D43 3.13643 0.00000 -0.00002 0.00005 0.00002 3.13646 D44 0.00274 -0.00000 0.00002 -0.00003 -0.00001 0.00273 D45 0.00061 -0.00000 0.00005 -0.00010 -0.00005 0.00056 D46 -3.11341 -0.00000 0.00003 -0.00008 -0.00005 -3.11346 D47 3.13434 -0.00000 0.00001 -0.00002 -0.00001 3.13432 D48 0.02032 -0.00000 -0.00001 -0.00000 -0.00001 0.02030 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000651 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-5.199910D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5054 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3972 -DE/DX = 0.0 ! ! R3 R(1,12) 1.397 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5334 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0285 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0864 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5265 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0916 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0982 -DE/DX = 0.0 ! ! R10 R(4,5) 1.092 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0904 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0921 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3914 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0848 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3892 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3923 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3888 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.082 -DE/DX = 0.0 ! ! A1 A(2,1,8) 117.9107 -DE/DX = 0.0 ! ! A2 A(2,1,12) 123.5949 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.458 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.852 -DE/DX = 0.0 ! ! A5 A(1,2,20) 110.3643 -DE/DX = 0.0009 ! ! A6 A(1,2,21) 109.4798 -DE/DX = -0.0009 ! ! A7 A(3,2,20) 108.9191 -DE/DX = 0.0001 ! ! A8 A(3,2,21) 108.8462 -DE/DX = -0.0001 ! ! A9 A(20,2,21) 101.23 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.4513 -DE/DX = 0.0 ! ! A11 A(2,3,18) 108.1452 -DE/DX = 0.0 ! ! A12 A(2,3,19) 105.4085 -DE/DX = 0.0 ! ! A13 A(4,3,18) 110.4693 -DE/DX = -0.0009 ! ! A14 A(4,3,19) 108.4713 -DE/DX = 0.0009 ! ! A15 A(18,3,19) 106.2395 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.6385 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.7881 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.5621 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.8054 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.5696 -DE/DX = 0.0 ! ! A21 A(6,4,7) 108.3143 -DE/DX = 0.0 ! ! A22 A(1,8,9) 121.0184 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.5144 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.4671 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.9679 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7674 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.2618 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.509 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2673 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.2205 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.4374 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0005 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.5607 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6042 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.716 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.661 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 101.5977 -DE/DX = -0.0006 ! ! D2 D(8,1,2,20) -133.2628 -DE/DX = 0.0003 ! ! D3 D(8,1,2,21) -22.6751 -DE/DX = 0.0003 ! ! D4 D(12,1,2,3) -76.1721 -DE/DX = -0.0006 ! ! D5 D(12,1,2,20) 48.9674 -DE/DX = 0.0003 ! ! D6 D(12,1,2,21) 159.5551 -DE/DX = 0.0003 ! ! D7 D(2,1,8,9) -177.0361 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 3.123 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.851 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -178.9899 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 177.1299 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -4.4509 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.6284 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 177.7907 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 48.0001 -DE/DX = 0.0024 ! ! D16 D(1,2,3,18) 173.7995 -DE/DX = 0.0012 ! ! D17 D(1,2,3,19) -72.8982 -DE/DX = 0.0012 ! ! D18 D(20,2,3,4) -77.8625 -DE/DX = 0.0011 ! ! D19 D(20,2,3,18) 47.9369 -DE/DX = -0.0001 ! ! D20 D(20,2,3,19) 161.2392 -DE/DX = 0.0 ! ! D21 D(21,2,3,4) 172.5941 -DE/DX = 0.0011 ! ! D22 D(21,2,3,18) -61.6066 -DE/DX = -0.0001 ! ! D23 D(21,2,3,19) 51.6958 -DE/DX = -0.0001 ! ! D24 D(2,3,4,5) 179.4239 -DE/DX = -0.0005 ! ! D25 D(2,3,4,6) -61.085 -DE/DX = -0.0005 ! ! D26 D(2,3,4,7) 60.3698 -DE/DX = -0.0005 ! ! D27 D(18,3,4,5) 54.7779 -DE/DX = 0.0003 ! ! D28 D(18,3,4,6) 174.269 -DE/DX = 0.0003 ! ! D29 D(18,3,4,7) -64.2762 -DE/DX = 0.0003 ! ! D30 D(19,3,4,5) -61.2879 -DE/DX = 0.0002 ! ! D31 D(19,3,4,6) 58.2033 -DE/DX = 0.0002 ! ! D32 D(19,3,4,7) 179.6581 -DE/DX = 0.0002 ! ! D33 D(1,8,9,10) -0.4767 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) -179.8587 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.3642 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.0177 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.1338 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.4851 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.2451 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) -0.1062 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.3527 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.1945 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.7044 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.1571 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) 0.035 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.3851 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.5842 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 1.1642 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01636903 RMS(Int)= 0.00825287 Iteration 2 RMS(Cart)= 0.00019932 RMS(Int)= 0.00825192 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00825192 Iteration 1 RMS(Cart)= 0.01069770 RMS(Int)= 0.00538058 Iteration 2 RMS(Cart)= 0.00698620 RMS(Int)= 0.00595973 Iteration 3 RMS(Cart)= 0.00455941 RMS(Int)= 0.00684663 Iteration 4 RMS(Cart)= 0.00297460 RMS(Int)= 0.00756905 Iteration 5 RMS(Cart)= 0.00194029 RMS(Int)= 0.00808456 Iteration 6 RMS(Cart)= 0.00126549 RMS(Int)= 0.00843599 Iteration 7 RMS(Cart)= 0.00082532 RMS(Int)= 0.00867081 Iteration 8 RMS(Cart)= 0.00053823 RMS(Int)= 0.00882614 Iteration 9 RMS(Cart)= 0.00035100 RMS(Int)= 0.00892831 Iteration 10 RMS(Cart)= 0.00022889 RMS(Int)= 0.00899531 Iteration 11 RMS(Cart)= 0.00014927 RMS(Int)= 0.00903914 Iteration 12 RMS(Cart)= 0.00009734 RMS(Int)= 0.00906779 Iteration 13 RMS(Cart)= 0.00006348 RMS(Int)= 0.00908650 Iteration 14 RMS(Cart)= 0.00004139 RMS(Int)= 0.00909871 Iteration 15 RMS(Cart)= 0.00002699 RMS(Int)= 0.00910668 Iteration 16 RMS(Cart)= 0.00001760 RMS(Int)= 0.00911187 Iteration 17 RMS(Cart)= 0.00001148 RMS(Int)= 0.00911526 Iteration 18 RMS(Cart)= 0.00000749 RMS(Int)= 0.00911748 Iteration 19 RMS(Cart)= 0.00000488 RMS(Int)= 0.00911892 Iteration 20 RMS(Cart)= 0.00000318 RMS(Int)= 0.00911986 Iteration 21 RMS(Cart)= 0.00000208 RMS(Int)= 0.00912047 Iteration 22 RMS(Cart)= 0.00000135 RMS(Int)= 0.00912087 Iteration 23 RMS(Cart)= 0.00000088 RMS(Int)= 0.00912113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003297 0.099686 -0.101466 2 6 0 0.075275 0.193962 1.398968 3 6 0 1.357835 -0.326776 2.058696 4 6 0 2.684561 0.238998 1.557974 5 1 0 3.507341 -0.192331 2.132035 6 1 0 2.853138 0.005223 0.506108 7 1 0 2.730353 1.323524 1.680193 8 6 0 -0.733170 -0.956284 -0.653122 9 6 0 -0.797723 -1.140693 -2.030758 10 6 0 -0.138011 -0.261428 -2.880241 11 6 0 0.581993 0.801867 -2.342071 12 6 0 0.648973 0.981625 -0.966618 13 1 0 1.190187 1.827047 -0.562823 14 1 0 1.088753 1.500041 -2.997770 15 1 0 -0.191843 -0.395567 -3.953987 16 1 0 -1.371678 -1.965170 -2.436823 17 1 0 -1.259932 -1.641731 0.002287 18 1 0 1.290130 -0.140873 3.132295 19 1 0 1.327164 -1.417433 1.933476 20 35 0 -0.310241 2.064584 2.082490 21 1 0 -0.770249 -0.357245 1.800986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505445 0.000000 3 C 2.588601 1.533418 0.000000 4 C 3.161919 2.614514 1.526769 0.000000 5 H 4.171138 3.530678 2.154955 1.092044 0.000000 6 H 2.921865 2.923926 2.180982 1.090637 1.763703 7 H 3.484958 2.899040 2.179578 1.092351 1.762297 8 C 1.397180 2.487513 3.481744 4.242467 5.130562 9 C 2.427307 3.782387 4.693882 5.187373 6.063152 10 C 2.805378 4.308654 5.160904 5.283473 6.198087 11 C 2.419903 3.823830 4.608961 4.466314 5.437253 12 C 1.397054 2.558425 3.371487 3.326962 4.376082 13 H 2.149658 2.785429 3.396973 3.041847 4.087708 14 H 3.397373 4.697263 5.383077 4.989151 5.918496 15 H 3.888797 5.391941 6.209557 6.249647 7.124952 16 H 3.404407 4.633445 5.508563 6.104902 6.915364 17 H 2.149983 2.665195 3.579194 4.638569 5.418808 18 H 3.491136 2.142991 1.091677 2.137107 2.432939 19 H 2.865793 2.109389 1.098250 2.174234 2.508679 20 Br 2.953760 2.028559 2.915759 3.546367 4.435094 21 H 2.101506 1.086444 2.143849 3.514296 4.293550 6 7 8 9 10 6 H 0.000000 7 H 1.769595 0.000000 8 C 3.889720 4.757927 0.000000 9 C 4.591035 5.682503 1.391422 0.000000 10 C 4.526084 5.615794 2.407717 1.389227 0.000000 11 C 3.728923 4.589790 2.770072 2.402930 1.392347 12 C 2.825001 3.384471 2.400852 2.780208 2.413810 13 H 2.688320 2.767086 3.384433 3.861878 3.390614 14 H 4.198178 4.960780 3.853610 3.386352 2.149775 15 H 5.415256 6.575598 3.391629 2.149678 1.083430 16 H 5.512927 6.677723 2.146423 1.083548 2.149719 17 H 4.459107 5.246949 1.084839 2.144282 3.387169 18 H 3.059607 2.515413 4.368984 5.658258 6.180996 19 H 2.527830 3.089650 3.338881 4.506316 5.162845 20 Br 4.090589 3.155349 4.097326 5.237389 5.483493 21 H 3.864845 3.885073 2.526434 3.911113 4.724701 11 12 13 14 15 11 C 0.000000 12 C 1.388765 0.000000 13 H 2.141638 1.081990 0.000000 14 H 1.083602 2.141901 2.458899 0.000000 15 H 2.151964 3.395292 4.283692 2.479437 0.000000 16 H 3.388555 3.863694 4.945295 4.286732 2.481421 17 H 3.854850 3.385955 4.284256 4.938359 4.283204 18 H 5.599901 4.297926 4.187672 6.349082 7.244067 19 H 4.874513 3.824391 4.095964 5.734604 6.165535 20 Br 4.686925 3.374900 3.050474 5.299522 6.519618 21 H 4.509658 3.386207 3.768559 5.471148 5.784094 16 17 18 19 20 16 H 0.000000 17 H 2.462997 0.000000 18 H 6.436486 4.307243 0.000000 19 H 5.165586 3.236181 1.751612 0.000000 20 Br 6.147337 4.354988 2.920157 3.850681 0.000000 21 H 4.572326 2.263849 2.462593 2.353868 2.481150 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5626355 0.5578353 0.5068656 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.0836959568 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.19D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.008805 0.000513 0.020741 Rot= 0.999993 -0.001882 -0.002945 0.001275 Ang= -0.43 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83339911 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001080333 0.001831430 -0.000323816 2 6 -0.001737046 -0.001030100 0.001447310 3 6 -0.000170338 0.001091595 0.001171828 4 6 -0.000020683 -0.001266807 -0.001470124 5 1 0.000076398 -0.000048430 -0.000195599 6 1 0.000528202 0.000187435 -0.000266415 7 1 -0.000750881 -0.000392943 0.000171272 8 6 -0.000169344 0.000010279 -0.000006831 9 6 0.000114754 -0.000038593 0.000271757 10 6 0.000143663 0.000204172 0.000033724 11 6 0.000031120 0.000110021 -0.000321207 12 6 -0.000095350 -0.000116812 0.000195902 13 1 0.000108818 0.000164333 0.000227473 14 1 -0.000010994 -0.000017747 -0.000046962 15 1 0.000005961 0.000005725 0.000012128 16 1 0.000016830 -0.000000543 0.000035358 17 1 -0.000061973 -0.000001237 -0.000015625 18 1 -0.002616910 -0.001153363 0.000565738 19 1 0.002615416 0.000846099 -0.001347856 20 35 0.000628123 -0.001160043 -0.003025770 21 1 0.000283902 0.000775529 0.002887716 ------------------------------------------------------------------- Cartesian Forces: Max 0.003025770 RMS 0.000947711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003057383 RMS 0.000855490 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 10 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00287 0.00445 0.01443 0.01866 0.02158 Eigenvalues --- 0.02189 0.02204 0.02216 0.02226 0.02278 Eigenvalues --- 0.02558 0.02708 0.03797 0.04887 0.05295 Eigenvalues --- 0.05657 0.05762 0.08622 0.10628 0.11427 Eigenvalues --- 0.12786 0.14043 0.15385 0.15925 0.15970 Eigenvalues --- 0.16005 0.16014 0.16224 0.16367 0.18331 Eigenvalues --- 0.21624 0.22036 0.22216 0.23176 0.23741 Eigenvalues --- 0.26188 0.29477 0.32076 0.33689 0.33942 Eigenvalues --- 0.34541 0.34607 0.34802 0.35089 0.35139 Eigenvalues --- 0.35496 0.35574 0.35580 0.35592 0.35952 Eigenvalues --- 0.37843 0.42669 0.42830 0.46670 0.47175 Eigenvalues --- 0.475061000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.81518614D-04 EMin= 2.86524139D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02255429 RMS(Int)= 0.00038994 Iteration 2 RMS(Cart)= 0.00047773 RMS(Int)= 0.00009205 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00009205 Iteration 1 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84488 -0.00026 0.00000 0.00069 0.00069 2.84557 R2 2.64029 -0.00016 0.00000 -0.00031 -0.00031 2.63997 R3 2.64005 -0.00004 0.00000 0.00018 0.00018 2.64023 R4 2.89774 -0.00062 0.00000 -0.00335 -0.00335 2.89439 R5 3.83342 -0.00221 0.00000 -0.00684 -0.00684 3.82658 R6 2.05308 0.00045 0.00000 0.00057 0.00057 2.05366 R7 2.88518 -0.00013 0.00000 -0.00038 -0.00038 2.88479 R8 2.06297 0.00052 0.00000 0.00113 0.00113 2.06410 R9 2.07539 -0.00076 0.00000 -0.00051 -0.00051 2.07488 R10 2.06366 -0.00003 0.00000 -0.00010 -0.00010 2.06356 R11 2.06101 0.00030 0.00000 -0.00004 -0.00004 2.06097 R12 2.06424 -0.00040 0.00000 -0.00082 -0.00082 2.06342 R13 2.62941 -0.00016 0.00000 -0.00002 -0.00002 2.62938 R14 2.05005 0.00002 0.00000 0.00005 0.00005 2.05010 R15 2.62526 0.00028 0.00000 -0.00005 -0.00005 2.62521 R16 2.04761 -0.00002 0.00000 -0.00002 -0.00002 2.04759 R17 2.63115 -0.00013 0.00000 0.00004 0.00004 2.63119 R18 2.04739 -0.00001 0.00000 -0.00001 -0.00001 2.04738 R19 2.62439 0.00012 0.00000 0.00000 0.00000 2.62439 R20 2.04771 0.00001 0.00000 -0.00002 -0.00002 2.04769 R21 2.04466 0.00027 0.00000 0.00019 0.00019 2.04485 A1 2.05795 0.00059 0.00000 0.00103 0.00103 2.05898 A2 2.15712 -0.00085 0.00000 -0.00109 -0.00109 2.15603 A3 2.06747 0.00026 0.00000 0.00002 0.00002 2.06749 A4 2.03889 -0.00115 0.00000 -0.00319 -0.00344 2.03545 A5 1.96455 -0.00306 0.00000 -0.02970 -0.02973 1.93482 A6 1.87173 0.00282 0.00000 0.03318 0.03325 1.90497 A7 1.90407 0.00265 0.00000 0.00157 0.00124 1.90531 A8 1.89593 -0.00112 0.00000 -0.00026 -0.00044 1.89549 A9 1.76732 0.00006 0.00000 0.00090 0.00116 1.76848 A10 2.04865 -0.00104 0.00000 0.00100 0.00080 2.04945 A11 1.88957 -0.00144 0.00000 -0.00706 -0.00730 1.88227 A12 1.83883 0.00200 0.00000 0.00273 0.00249 1.84132 A13 1.88948 0.00250 0.00000 0.03242 0.03250 1.92199 A14 1.93358 -0.00193 0.00000 -0.03187 -0.03180 1.90178 A15 1.85408 -0.00008 0.00000 0.00219 0.00245 1.85654 A16 1.91341 0.00026 0.00000 0.00131 0.00131 1.91472 A17 1.95108 0.00096 0.00000 0.00062 0.00062 1.95171 A18 1.94728 -0.00130 0.00000 -0.00288 -0.00288 1.94439 A19 1.88165 -0.00043 0.00000 -0.00107 -0.00107 1.88058 A20 1.87732 0.00041 0.00000 0.00127 0.00127 1.87859 A21 1.89045 0.00010 0.00000 0.00082 0.00082 1.89127 A22 2.11218 -0.00028 0.00000 -0.00008 -0.00008 2.11210 A23 2.08593 0.00018 0.00000 0.00018 0.00018 2.08611 A24 2.08507 0.00011 0.00000 -0.00010 -0.00010 2.08497 A25 2.09383 0.00014 0.00000 0.00016 0.00016 2.09399 A26 2.09031 -0.00010 0.00000 -0.00029 -0.00029 2.09002 A27 2.09899 -0.00004 0.00000 0.00013 0.00013 2.09912 A28 2.08582 0.00010 0.00000 -0.00003 -0.00003 2.08580 A29 2.09909 -0.00004 0.00000 0.00019 0.00019 2.09928 A30 2.09822 -0.00006 0.00000 -0.00016 -0.00016 2.09806 A31 2.10204 -0.00027 0.00000 -0.00016 -0.00016 2.10188 A32 2.09438 0.00008 0.00000 -0.00011 -0.00011 2.09427 A33 2.08674 0.00018 0.00000 0.00027 0.00027 2.08701 A34 2.10494 0.00006 0.00000 0.00009 0.00009 2.10503 A35 2.08943 -0.00017 0.00000 -0.00020 -0.00020 2.08923 A36 2.08849 0.00011 0.00000 0.00010 0.00010 2.08859 D1 1.74789 0.00004 0.00000 0.02079 0.02074 1.76863 D2 -2.31223 -0.00010 0.00000 -0.00816 -0.00791 -2.32013 D3 -0.38350 0.00007 0.00000 -0.00297 -0.00317 -0.38668 D4 -1.35477 0.00004 0.00000 0.02231 0.02226 -1.33251 D5 0.86830 -0.00010 0.00000 -0.00663 -0.00638 0.86192 D6 2.79702 0.00006 0.00000 -0.00145 -0.00165 2.79537 D7 -3.08989 0.00008 0.00000 0.00123 0.00123 -3.08866 D8 0.05448 0.00004 0.00000 0.00126 0.00126 0.05574 D9 0.01482 0.00006 0.00000 -0.00024 -0.00024 0.01458 D10 -3.12399 0.00002 0.00000 -0.00021 -0.00021 -3.12421 D11 3.09153 -0.00001 0.00000 -0.00133 -0.00133 3.09020 D12 -0.07764 0.00000 0.00000 -0.00166 -0.00166 -0.07931 D13 -0.01093 -0.00002 0.00000 0.00018 0.00018 -0.01075 D14 3.10308 -0.00001 0.00000 -0.00015 -0.00015 3.10293 D15 0.94247 -0.00202 0.00000 0.00000 0.00001 0.94248 D16 3.08666 -0.00062 0.00000 0.03832 0.03827 3.12493 D17 -1.21870 -0.00039 0.00000 0.03901 0.03903 -1.17967 D18 -1.30982 0.00081 0.00000 0.04314 0.04317 -1.26665 D19 0.83436 0.00221 0.00000 0.08146 0.08144 0.91580 D20 2.81218 0.00243 0.00000 0.08214 0.08220 2.89438 D21 3.06121 0.00001 0.00000 0.04146 0.04145 3.10266 D22 -1.07779 0.00141 0.00000 0.07978 0.07971 -0.99807 D23 0.90004 0.00163 0.00000 0.08046 0.08047 0.98051 D24 3.11069 -0.00042 0.00000 0.00933 0.00933 3.12003 D25 -1.08695 -0.00018 0.00000 0.00925 0.00926 -1.07769 D26 1.03297 -0.00028 0.00000 0.00870 0.00871 1.04168 D27 0.96646 0.00019 0.00000 -0.00882 -0.00899 0.95748 D28 3.05200 0.00043 0.00000 -0.00890 -0.00906 3.04294 D29 -1.11127 0.00032 0.00000 -0.00945 -0.00961 -1.12088 D30 -1.06000 -0.00010 0.00000 -0.01276 -0.01261 -1.07261 D31 1.02554 0.00014 0.00000 -0.01283 -0.01268 1.01285 D32 -3.13773 0.00003 0.00000 -0.01339 -0.01324 3.13222 D33 -0.00829 -0.00006 0.00000 0.00021 0.00021 -0.00808 D34 -3.13911 -0.00004 0.00000 0.00021 0.00021 -3.13890 D35 3.13053 -0.00002 0.00000 0.00018 0.00018 3.13071 D36 -0.00029 0.00000 0.00000 0.00018 0.00018 -0.00011 D37 -0.00237 0.00002 0.00000 -0.00011 -0.00011 -0.00248 D38 -3.13262 0.00002 0.00000 -0.00020 -0.00020 -3.13282 D39 3.12839 -0.00001 0.00000 -0.00011 -0.00011 3.12828 D40 -0.00186 -0.00000 0.00000 -0.00020 -0.00020 -0.00206 D41 0.00620 0.00003 0.00000 0.00005 0.00005 0.00625 D42 -3.12753 0.00000 0.00000 0.00003 0.00003 -3.12750 D43 3.13646 0.00002 0.00000 0.00014 0.00014 3.13660 D44 0.00273 -0.00000 0.00000 0.00012 0.00012 0.00285 D45 0.00056 -0.00003 0.00000 -0.00008 -0.00008 0.00048 D46 -3.11346 -0.00003 0.00000 0.00025 0.00025 -3.11321 D47 3.13432 -0.00000 0.00000 -0.00006 -0.00006 3.13426 D48 0.02030 -0.00000 0.00000 0.00027 0.00027 0.02057 Item Value Threshold Converged? Maximum Force 0.002702 0.000450 NO RMS Force 0.000791 0.000300 NO Maximum Displacement 0.092749 0.001800 NO RMS Displacement 0.022618 0.001200 NO Predicted change in Energy=-5.100074D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006494 0.090876 -0.096108 2 6 0 0.070866 0.180990 1.405012 3 6 0 1.359943 -0.327295 2.057588 4 6 0 2.678866 0.255551 1.556455 5 1 0 3.509413 -0.175672 2.119201 6 1 0 2.843589 0.037030 0.500728 7 1 0 2.713540 1.338331 1.693084 8 6 0 -0.744400 -0.956794 -0.652465 9 6 0 -0.806615 -1.137037 -2.030748 10 6 0 -0.136218 -0.261986 -2.876163 11 6 0 0.592137 0.793227 -2.333290 12 6 0 0.656666 0.968825 -0.957181 13 1 0 1.204375 1.808288 -0.549459 14 1 0 1.107279 1.488141 -2.985891 15 1 0 -0.187969 -0.392930 -3.950400 16 1 0 -1.387190 -1.955093 -2.440344 17 1 0 -1.279450 -1.639094 -0.000447 18 1 0 1.269747 -0.180030 3.136125 19 1 0 1.364013 -1.412818 1.892722 20 35 0 -0.291732 2.071500 2.033409 21 1 0 -0.770808 -0.352981 1.838001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505811 0.000000 3 C 2.584652 1.531643 0.000000 4 C 3.157411 2.613457 1.526566 0.000000 5 H 4.164162 3.529997 2.155691 1.091991 0.000000 6 H 2.912402 2.920008 2.181227 1.090617 1.762957 7 H 3.486536 2.899335 2.177016 1.091916 1.762723 8 C 1.397014 2.488458 3.488397 4.250630 5.136848 9 C 2.427096 3.783070 4.697249 5.191908 6.064189 10 C 2.805360 4.309011 5.156032 5.276424 6.184799 11 C 2.420049 3.823802 4.596184 4.446757 5.410540 12 C 1.397148 2.558085 3.356093 3.304000 4.348811 13 H 2.149705 2.784402 3.373664 3.003329 4.046114 14 H 3.397599 4.697108 5.366221 4.962063 5.882217 15 H 3.888775 5.392293 6.204536 6.242173 7.110407 16 H 3.404078 4.634171 5.516145 6.115077 6.923330 17 H 2.149968 2.666716 3.594819 4.656382 5.437621 18 H 3.485616 2.136447 1.092275 2.161182 2.459727 19 H 2.845142 2.109577 1.097978 2.150667 2.486878 20 Br 2.922170 2.024941 2.912531 3.514201 4.416542 21 H 2.126491 1.086748 2.142190 3.514233 4.293111 6 7 8 9 10 6 H 0.000000 7 H 1.769748 0.000000 8 C 3.897589 4.767236 0.000000 9 C 4.594648 5.690857 1.391411 0.000000 10 C 4.513541 5.617842 2.407795 1.389199 0.000000 11 C 3.697638 4.583576 2.770212 2.402906 1.392367 12 C 2.788614 3.375080 2.400801 2.779999 2.413723 13 H 2.631970 2.743617 3.384377 3.861766 3.390690 14 H 4.156561 4.949274 3.853738 3.386274 2.149714 15 H 5.402569 6.577608 3.391745 2.149763 1.083425 16 H 5.524305 6.689383 2.146228 1.083537 2.149763 17 H 4.478841 5.260900 1.084868 2.144238 3.387203 18 H 3.077241 2.544077 4.360455 5.650108 6.175036 19 H 2.495766 3.070814 3.336366 4.492360 5.130047 20 Br 4.039606 3.112076 4.073007 5.203575 5.438129 21 H 3.873535 3.875850 2.562753 3.947562 4.757555 11 12 13 14 15 11 C 0.000000 12 C 1.388768 0.000000 13 H 2.141784 1.082090 0.000000 14 H 1.083589 2.142056 2.459293 0.000000 15 H 2.151878 3.395166 4.283735 2.479189 0.000000 16 H 3.388578 3.863473 4.945168 4.286707 2.481684 17 H 3.855020 3.386019 4.284301 4.938517 4.283268 18 H 5.596507 4.295450 4.188223 6.347304 7.238032 19 H 4.829245 3.780808 4.045399 5.681755 6.131142 20 Br 4.635005 3.325504 2.996468 5.243177 6.472261 21 H 4.535535 3.405568 3.777882 5.494258 5.817808 16 17 18 19 20 16 H 0.000000 17 H 2.462633 0.000000 18 H 6.427066 4.297134 0.000000 19 H 5.161264 3.259323 1.753484 0.000000 20 Br 6.117839 4.345189 2.953571 3.860279 0.000000 21 H 4.609872 2.300585 2.424645 2.384054 2.479074 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5627940 0.5651454 0.5137899 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 748.5674366302 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.17D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.004666 -0.001574 -0.020824 Rot= 0.999991 0.003170 0.000631 0.002819 Ang= 0.49 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83390879 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000481833 -0.001275453 0.000143777 2 6 0.000546218 0.002393464 0.000068505 3 6 -0.000023898 -0.002231791 -0.001161574 4 6 -0.000085060 0.001047845 0.001018378 5 1 -0.000000449 -0.000045806 -0.000034053 6 1 0.000035685 -0.000018140 0.000000766 7 1 -0.000040268 -0.000042284 -0.000024701 8 6 -0.000098680 -0.000054719 0.000005768 9 6 -0.000014028 -0.000031213 0.000093694 10 6 0.000083566 0.000117545 0.000002132 11 6 -0.000018656 -0.000061440 -0.000128870 12 6 0.000009604 0.000015236 0.000151127 13 1 -0.000048932 0.000024722 -0.000016337 14 1 0.000012465 0.000003265 -0.000000511 15 1 -0.000012867 -0.000010934 0.000005712 16 1 0.000010191 -0.000000130 -0.000016800 17 1 0.000002975 0.000021969 -0.000003488 18 1 0.000080494 -0.000142088 -0.000025334 19 1 0.000163540 0.000086570 -0.000029900 20 35 -0.000121803 0.000070884 -0.000117520 21 1 0.000001737 0.000132497 0.000069230 ------------------------------------------------------------------- Cartesian Forces: Max 0.002393464 RMS 0.000513373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001209599 RMS 0.000213591 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 10 out of 61 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= -5.10D-04 DEPred=-5.10D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 1.4733D+00 5.9287D-01 Trust test= 9.99D-01 RLast= 1.98D-01 DXMaxT set to 8.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00286 0.00445 0.01472 0.01867 0.02159 Eigenvalues --- 0.02189 0.02204 0.02216 0.02226 0.02280 Eigenvalues --- 0.02558 0.02708 0.03798 0.04845 0.05352 Eigenvalues --- 0.05657 0.05835 0.08664 0.10580 0.11417 Eigenvalues --- 0.12759 0.14048 0.15388 0.15926 0.15970 Eigenvalues --- 0.16005 0.16014 0.16232 0.16369 0.18021 Eigenvalues --- 0.21604 0.22035 0.22213 0.23191 0.23737 Eigenvalues --- 0.26089 0.29449 0.32113 0.33652 0.33942 Eigenvalues --- 0.34546 0.34608 0.34770 0.35092 0.35138 Eigenvalues --- 0.35496 0.35574 0.35580 0.35592 0.35949 Eigenvalues --- 0.37887 0.42669 0.42827 0.46670 0.47171 Eigenvalues --- 0.475061000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.71748129D-06 EMin= 2.86355969D-03 Quartic linear search produced a step of 0.03278. Iteration 1 RMS(Cart)= 0.00175175 RMS(Int)= 0.00000336 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000313 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000313 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84557 -0.00013 0.00002 -0.00036 -0.00034 2.84523 R2 2.63997 0.00002 -0.00001 0.00013 0.00012 2.64009 R3 2.64023 -0.00003 0.00001 -0.00014 -0.00014 2.64009 R4 2.89439 0.00045 -0.00011 0.00126 0.00115 2.89553 R5 3.82658 0.00005 -0.00022 0.00060 0.00038 3.82696 R6 2.05366 -0.00004 0.00002 -0.00018 -0.00016 2.05349 R7 2.88479 -0.00003 -0.00001 0.00002 0.00000 2.88479 R8 2.06410 -0.00005 0.00004 -0.00021 -0.00017 2.06393 R9 2.07488 -0.00008 -0.00002 -0.00012 -0.00013 2.07474 R10 2.06356 0.00000 -0.00000 0.00000 -0.00000 2.06356 R11 2.06097 0.00001 -0.00000 -0.00001 -0.00001 2.06095 R12 2.06342 -0.00005 -0.00003 -0.00006 -0.00009 2.06333 R13 2.62938 -0.00003 -0.00000 -0.00008 -0.00008 2.62930 R14 2.05010 -0.00002 0.00000 -0.00005 -0.00004 2.05006 R15 2.62521 0.00009 -0.00000 0.00018 0.00018 2.62539 R16 2.04759 0.00000 -0.00000 0.00000 0.00000 2.04759 R17 2.63119 -0.00007 0.00000 -0.00018 -0.00018 2.63102 R18 2.04738 -0.00000 -0.00000 -0.00001 -0.00001 2.04737 R19 2.62439 0.00007 0.00000 0.00017 0.00017 2.62456 R20 2.04769 0.00001 -0.00000 0.00002 0.00002 2.04771 R21 2.04485 -0.00001 0.00001 -0.00004 -0.00003 2.04482 A1 2.05898 0.00001 0.00003 -0.00017 -0.00013 2.05884 A2 2.15603 -0.00007 -0.00004 -0.00003 -0.00006 2.15597 A3 2.06749 0.00006 0.00000 0.00020 0.00020 2.06768 A4 2.03545 -0.00016 -0.00011 -0.00074 -0.00086 2.03459 A5 1.93482 0.00027 -0.00097 -0.00013 -0.00110 1.93371 A6 1.90497 -0.00036 0.00109 0.00006 0.00115 1.90612 A7 1.90531 0.00037 0.00004 0.00125 0.00127 1.90659 A8 1.89549 -0.00004 -0.00001 0.00053 0.00051 1.89600 A9 1.76848 -0.00008 0.00004 -0.00099 -0.00095 1.76754 A10 2.04945 -0.00004 0.00003 -0.00021 -0.00019 2.04925 A11 1.88227 0.00011 -0.00024 0.00151 0.00126 1.88353 A12 1.84132 0.00008 0.00008 0.00012 0.00020 1.84152 A13 1.92199 -0.00048 0.00107 -0.00032 0.00075 1.92274 A14 1.90178 0.00038 -0.00104 -0.00076 -0.00180 1.89998 A15 1.85654 -0.00003 0.00008 -0.00035 -0.00026 1.85628 A16 1.91472 -0.00001 0.00004 -0.00013 -0.00008 1.91463 A17 1.95171 0.00003 0.00002 -0.00024 -0.00022 1.95148 A18 1.94439 -0.00003 -0.00009 0.00031 0.00021 1.94460 A19 1.88058 -0.00003 -0.00003 -0.00027 -0.00031 1.88027 A20 1.87859 0.00004 0.00004 0.00039 0.00043 1.87902 A21 1.89127 0.00000 0.00003 -0.00005 -0.00002 1.89125 A22 2.11210 -0.00006 -0.00000 -0.00021 -0.00021 2.11189 A23 2.08611 0.00002 0.00001 0.00006 0.00007 2.08618 A24 2.08497 0.00004 -0.00000 0.00015 0.00014 2.08511 A25 2.09399 0.00002 0.00001 0.00005 0.00006 2.09404 A26 2.09002 0.00001 -0.00001 0.00006 0.00005 2.09008 A27 2.09912 -0.00003 0.00000 -0.00011 -0.00011 2.09901 A28 2.08580 0.00003 -0.00000 0.00008 0.00008 2.08588 A29 2.09928 -0.00003 0.00001 -0.00011 -0.00010 2.09918 A30 2.09806 0.00000 -0.00001 0.00003 0.00002 2.09808 A31 2.10188 -0.00003 -0.00001 -0.00008 -0.00008 2.10180 A32 2.09427 0.00002 -0.00000 0.00009 0.00008 2.09435 A33 2.08701 0.00001 0.00001 -0.00002 -0.00001 2.08700 A34 2.10503 -0.00001 0.00000 -0.00005 -0.00005 2.10498 A35 2.08923 0.00001 -0.00001 0.00008 0.00007 2.08930 A36 2.08859 -0.00001 0.00000 -0.00004 -0.00003 2.08856 D1 1.76863 -0.00038 0.00068 -0.00203 -0.00135 1.76728 D2 -2.32013 0.00026 -0.00026 -0.00102 -0.00127 -2.32141 D3 -0.38668 0.00010 -0.00010 -0.00224 -0.00235 -0.38902 D4 -1.33251 -0.00039 0.00073 -0.00202 -0.00129 -1.33379 D5 0.86192 0.00025 -0.00021 -0.00101 -0.00121 0.86071 D6 2.79537 0.00009 -0.00005 -0.00222 -0.00228 2.79309 D7 -3.08866 0.00002 0.00004 0.00085 0.00089 -3.08777 D8 0.05574 0.00001 0.00004 0.00059 0.00063 0.05638 D9 0.01458 0.00002 -0.00001 0.00083 0.00082 0.01540 D10 -3.12421 0.00001 -0.00001 0.00057 0.00057 -3.12364 D11 3.09020 -0.00001 -0.00004 -0.00091 -0.00096 3.08924 D12 -0.07931 -0.00003 -0.00005 -0.00139 -0.00145 -0.08076 D13 -0.01075 -0.00002 0.00001 -0.00089 -0.00088 -0.01164 D14 3.10293 -0.00004 -0.00000 -0.00137 -0.00138 3.10155 D15 0.94248 0.00121 0.00000 0.00000 -0.00000 0.94248 D16 3.12493 0.00062 0.00125 0.00070 0.00196 3.12689 D17 -1.17967 0.00068 0.00128 0.00103 0.00231 -1.17736 D18 -1.26665 0.00063 0.00142 -0.00033 0.00109 -1.26556 D19 0.91580 0.00004 0.00267 0.00038 0.00305 0.91885 D20 2.89438 0.00010 0.00269 0.00070 0.00340 2.89778 D21 3.10266 0.00057 0.00136 -0.00003 0.00133 3.10399 D22 -0.99807 -0.00002 0.00261 0.00067 0.00328 -0.99479 D23 0.98051 0.00004 0.00264 0.00100 0.00363 0.98414 D24 3.12003 -0.00021 0.00031 -0.00060 -0.00029 3.11974 D25 -1.07769 -0.00024 0.00030 -0.00118 -0.00088 -1.07856 D26 1.04168 -0.00024 0.00029 -0.00119 -0.00091 1.04077 D27 0.95748 0.00009 -0.00029 -0.00223 -0.00253 0.95495 D28 3.04294 0.00006 -0.00030 -0.00281 -0.00311 3.03983 D29 -1.12088 0.00006 -0.00032 -0.00282 -0.00314 -1.12402 D30 -1.07261 0.00017 -0.00041 -0.00119 -0.00160 -1.07421 D31 1.01285 0.00014 -0.00042 -0.00177 -0.00218 1.01067 D32 3.13222 0.00014 -0.00043 -0.00178 -0.00221 3.13001 D33 -0.00808 -0.00001 0.00001 -0.00041 -0.00040 -0.00848 D34 -3.13890 -0.00001 0.00001 -0.00037 -0.00036 -3.13926 D35 3.13071 0.00000 0.00001 -0.00015 -0.00014 3.13057 D36 -0.00011 -0.00000 0.00001 -0.00011 -0.00011 -0.00022 D37 -0.00248 -0.00000 -0.00000 0.00002 0.00002 -0.00246 D38 -3.13282 0.00000 -0.00001 0.00016 0.00015 -3.13267 D39 3.12828 -0.00000 -0.00000 -0.00001 -0.00001 3.12827 D40 -0.00206 0.00000 -0.00001 0.00012 0.00012 -0.00194 D41 0.00625 0.00000 0.00000 -0.00008 -0.00008 0.00617 D42 -3.12750 0.00001 0.00000 0.00034 0.00034 -3.12716 D43 3.13660 -0.00000 0.00000 -0.00022 -0.00021 3.13638 D44 0.00285 0.00000 0.00000 0.00020 0.00021 0.00305 D45 0.00048 0.00001 -0.00000 0.00053 0.00053 0.00100 D46 -3.11321 0.00002 0.00001 0.00101 0.00102 -3.11219 D47 3.13426 0.00001 -0.00000 0.00011 0.00011 3.13437 D48 0.02057 0.00002 0.00001 0.00059 0.00060 0.02117 Item Value Threshold Converged? Maximum Force 0.000448 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.005587 0.001800 NO RMS Displacement 0.001752 0.001200 NO Predicted change in Energy=-1.892552D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007087 0.091644 -0.095511 2 6 0 0.070034 0.181857 1.405435 3 6 0 1.359669 -0.327652 2.057380 4 6 0 2.678539 0.254596 1.555408 5 1 0 3.509186 -0.177029 2.117695 6 1 0 2.842571 0.035355 0.499729 7 1 0 2.713736 1.337401 1.691319 8 6 0 -0.744231 -0.956700 -0.651764 9 6 0 -0.805237 -1.137575 -2.029975 10 6 0 -0.134861 -0.262333 -2.875366 11 6 0 0.592259 0.793658 -2.332589 12 6 0 0.655574 0.970009 -0.956427 13 1 0 1.201542 1.810614 -0.548767 14 1 0 1.107085 1.488865 -2.985148 15 1 0 -0.185890 -0.393829 -3.949564 16 1 0 -1.384862 -1.956231 -2.439724 17 1 0 -1.279288 -1.638975 0.000236 18 1 0 1.270648 -0.182986 3.136276 19 1 0 1.364292 -1.412756 1.890263 20 35 0 -0.291991 2.073459 2.031515 21 1 0 -0.772129 -0.350365 1.839407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505631 0.000000 3 C 2.584332 1.532250 0.000000 4 C 3.156687 2.613825 1.526568 0.000000 5 H 4.163489 3.530422 2.155632 1.091989 0.000000 6 H 2.911706 2.920398 2.181067 1.090610 1.762752 7 H 3.485334 2.899340 2.177132 1.091869 1.762962 8 C 1.397077 2.488253 3.487342 4.249023 5.135108 9 C 2.426968 3.782729 4.695665 5.189394 6.061358 10 C 2.805213 4.308659 5.154597 5.273916 6.181991 11 C 2.420032 3.823590 4.595442 4.445185 5.408856 12 C 1.397075 2.557817 3.355996 3.303561 4.348450 13 H 2.149670 2.784253 3.374788 3.005040 4.047958 14 H 3.397588 4.696910 5.365690 4.960800 5.880841 15 H 3.888622 5.391932 6.202944 6.239401 7.107195 16 H 3.404026 4.633939 5.514405 6.112287 6.920067 17 H 2.150048 2.666587 3.593815 4.654951 5.436028 18 H 3.486041 2.137849 1.092186 2.161661 2.459389 19 H 2.843800 2.110202 1.097907 2.149288 2.485823 20 Br 2.921130 2.025141 2.914444 3.515535 4.418265 21 H 2.127104 1.086661 2.143033 3.514789 4.293850 6 7 8 9 10 6 H 0.000000 7 H 1.769692 0.000000 8 C 3.895543 4.765551 0.000000 9 C 4.591478 5.688296 1.391368 0.000000 10 C 4.510542 5.615004 2.407880 1.389294 0.000000 11 C 3.696073 4.581284 2.770403 2.402963 1.392275 12 C 2.788714 3.373658 2.400933 2.779997 2.413666 13 H 2.635121 2.743839 3.384475 3.861730 3.390596 14 H 4.155595 4.947082 3.853939 3.386372 2.149692 15 H 5.399258 6.574539 3.391763 2.149784 1.083419 16 H 5.520687 6.686706 2.146223 1.083539 2.149785 17 H 4.476896 5.259546 1.084845 2.144267 3.387320 18 H 3.077336 2.545974 4.359773 5.648955 6.174269 19 H 2.493175 3.069844 3.334029 4.488969 5.126612 20 Br 4.040509 3.113183 4.072637 5.202871 5.436736 21 H 3.874219 3.875790 2.564050 3.948787 4.758461 11 12 13 14 15 11 C 0.000000 12 C 1.388859 0.000000 13 H 2.141832 1.082074 0.000000 14 H 1.083601 2.142145 2.459349 0.000000 15 H 2.151802 3.395142 4.283685 2.479197 0.000000 16 H 3.388565 3.863473 4.945131 4.286720 2.481582 17 H 3.855186 3.386102 4.284342 4.938691 4.283320 18 H 5.596654 4.296270 4.190318 6.347730 7.237064 19 H 4.826673 3.779351 4.045426 5.679366 6.127386 20 Br 4.633055 3.323143 2.992923 5.240809 6.470864 21 H 4.536066 3.405644 3.777378 5.494593 5.818742 16 17 18 19 20 16 H 0.000000 17 H 2.462763 0.000000 18 H 6.425567 4.296141 0.000000 19 H 5.157712 3.257590 1.753184 0.000000 20 Br 6.117577 4.345459 2.958696 3.862243 0.000000 21 H 4.611422 2.302233 2.425453 2.386536 2.478379 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5619403 0.5654723 0.5139724 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 748.5942983535 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.17D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.000267 0.001070 -0.000427 Rot= 1.000000 0.000209 0.000099 0.000106 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83391084 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000590241 -0.001383711 0.000117960 2 6 0.000801073 0.002486636 0.000246865 3 6 -0.000132970 -0.002212058 -0.001394750 4 6 -0.000094239 0.001102236 0.001033547 5 1 -0.000000013 -0.000016070 -0.000010009 6 1 0.000016856 0.000001021 -0.000010092 7 1 -0.000007275 -0.000016018 0.000000252 8 6 -0.000008534 -0.000026107 -0.000026542 9 6 -0.000021206 -0.000002333 0.000039718 10 6 0.000048618 0.000034012 0.000004483 11 6 -0.000036125 -0.000003179 -0.000051219 12 6 0.000012890 0.000003291 0.000048254 13 1 -0.000007203 -0.000002834 -0.000005682 14 1 0.000007763 -0.000003771 0.000004055 15 1 -0.000006403 -0.000016105 0.000000779 16 1 0.000000716 0.000005484 -0.000014835 17 1 0.000009096 0.000007531 0.000003487 18 1 0.000023378 -0.000011002 -0.000003223 19 1 -0.000001297 0.000023832 -0.000001929 20 35 -0.000019154 0.000017521 0.000001403 21 1 0.000004268 0.000011623 0.000017480 ------------------------------------------------------------------- Cartesian Forces: Max 0.002486636 RMS 0.000539386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001328461 RMS 0.000220147 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 10 out of 61 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= -2.04D-06 DEPred=-1.89D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-02 DXNew= 1.4733D+00 3.5262D-02 Trust test= 1.08D+00 RLast= 1.18D-02 DXMaxT set to 8.76D-01 ITU= 1 1 0 Eigenvalues --- 0.00289 0.00445 0.01468 0.01868 0.02165 Eigenvalues --- 0.02192 0.02205 0.02220 0.02229 0.02279 Eigenvalues --- 0.02548 0.02713 0.03794 0.04838 0.05349 Eigenvalues --- 0.05643 0.05814 0.08567 0.10580 0.11595 Eigenvalues --- 0.12810 0.14057 0.15367 0.15917 0.15979 Eigenvalues --- 0.16001 0.16016 0.16221 0.16357 0.17585 Eigenvalues --- 0.21570 0.22030 0.22199 0.23082 0.23734 Eigenvalues --- 0.25434 0.29240 0.31551 0.33512 0.33944 Eigenvalues --- 0.34548 0.34563 0.34671 0.35087 0.35158 Eigenvalues --- 0.35479 0.35574 0.35580 0.35593 0.35958 Eigenvalues --- 0.37978 0.42663 0.42839 0.46667 0.47140 Eigenvalues --- 0.474841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.41514006D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03237 -0.03237 Iteration 1 RMS(Cart)= 0.00071502 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84523 -0.00001 -0.00001 -0.00001 -0.00002 2.84521 R2 2.64009 0.00001 0.00000 0.00004 0.00004 2.64014 R3 2.64009 -0.00000 -0.00000 -0.00003 -0.00004 2.64005 R4 2.89553 0.00005 0.00004 0.00013 0.00017 2.89570 R5 3.82696 0.00002 0.00001 0.00005 0.00006 3.82703 R6 2.05349 -0.00000 -0.00001 -0.00001 -0.00001 2.05348 R7 2.88479 0.00000 0.00000 0.00001 0.00001 2.88481 R8 2.06393 -0.00001 -0.00001 -0.00002 -0.00003 2.06391 R9 2.07474 -0.00002 -0.00000 -0.00005 -0.00006 2.07469 R10 2.06356 0.00000 -0.00000 0.00000 0.00000 2.06357 R11 2.06095 0.00001 -0.00000 0.00003 0.00003 2.06098 R12 2.06333 -0.00002 -0.00000 -0.00003 -0.00003 2.06330 R13 2.62930 -0.00002 -0.00000 -0.00004 -0.00005 2.62926 R14 2.05006 -0.00001 -0.00000 -0.00002 -0.00002 2.05004 R15 2.62539 0.00002 0.00001 0.00005 0.00005 2.62544 R16 2.04759 0.00000 0.00000 0.00000 0.00000 2.04760 R17 2.63102 -0.00003 -0.00001 -0.00007 -0.00007 2.63094 R18 2.04737 0.00000 -0.00000 0.00000 0.00000 2.04737 R19 2.62456 0.00003 0.00001 0.00008 0.00009 2.62465 R20 2.04771 -0.00000 0.00000 -0.00000 -0.00000 2.04771 R21 2.04482 -0.00001 -0.00000 -0.00002 -0.00002 2.04481 A1 2.05884 0.00001 -0.00000 0.00003 0.00003 2.05887 A2 2.15597 -0.00002 -0.00000 -0.00006 -0.00006 2.15590 A3 2.06768 0.00000 0.00001 0.00003 0.00004 2.06772 A4 2.03459 -0.00003 -0.00003 -0.00018 -0.00020 2.03439 A5 1.93371 0.00048 -0.00004 0.00009 0.00005 1.93377 A6 1.90612 -0.00047 0.00004 0.00015 0.00019 1.90632 A7 1.90659 0.00008 0.00004 0.00016 0.00020 1.90679 A8 1.89600 -0.00006 0.00002 -0.00010 -0.00008 1.89592 A9 1.76754 -0.00001 -0.00003 -0.00012 -0.00015 1.76738 A10 2.04925 -0.00000 -0.00001 -0.00001 -0.00002 2.04924 A11 1.88353 0.00005 0.00004 0.00023 0.00027 1.88380 A12 1.84152 -0.00002 0.00001 -0.00012 -0.00011 1.84140 A13 1.92274 -0.00051 0.00002 -0.00006 -0.00003 1.92270 A14 1.89998 0.00051 -0.00006 -0.00005 -0.00011 1.89987 A15 1.85628 -0.00001 -0.00001 0.00000 -0.00000 1.85627 A16 1.91463 -0.00001 -0.00000 -0.00004 -0.00004 1.91459 A17 1.95148 0.00002 -0.00001 0.00012 0.00012 1.95160 A18 1.94460 -0.00001 0.00001 -0.00008 -0.00007 1.94454 A19 1.88027 -0.00001 -0.00001 -0.00011 -0.00012 1.88015 A20 1.87902 0.00001 0.00001 0.00010 0.00012 1.87914 A21 1.89125 -0.00000 -0.00000 -0.00000 -0.00000 1.89125 A22 2.11189 -0.00001 -0.00001 -0.00004 -0.00005 2.11184 A23 2.08618 -0.00001 0.00000 -0.00004 -0.00004 2.08614 A24 2.08511 0.00001 0.00000 0.00008 0.00008 2.08520 A25 2.09404 0.00000 0.00000 0.00002 0.00002 2.09406 A26 2.09008 0.00001 0.00000 0.00010 0.00010 2.09017 A27 2.09901 -0.00002 -0.00000 -0.00011 -0.00011 2.09890 A28 2.08588 0.00001 0.00000 0.00003 0.00003 2.08591 A29 2.09918 -0.00002 -0.00000 -0.00013 -0.00013 2.09905 A30 2.09808 0.00001 0.00000 0.00010 0.00010 2.09818 A31 2.10180 -0.00001 -0.00000 -0.00003 -0.00004 2.10176 A32 2.09435 0.00001 0.00000 0.00005 0.00005 2.09441 A33 2.08700 0.00000 -0.00000 -0.00001 -0.00001 2.08699 A34 2.10498 -0.00000 -0.00000 -0.00000 -0.00000 2.10498 A35 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A36 2.08856 -0.00000 -0.00000 -0.00000 -0.00000 2.08855 D1 1.76728 -0.00034 -0.00004 -0.00090 -0.00094 1.76634 D2 -2.32141 0.00017 -0.00004 -0.00074 -0.00079 -2.32219 D3 -0.38902 0.00015 -0.00008 -0.00076 -0.00084 -0.38986 D4 -1.33379 -0.00034 -0.00004 -0.00081 -0.00085 -1.33464 D5 0.86071 0.00017 -0.00004 -0.00065 -0.00069 0.86002 D6 2.79309 0.00015 -0.00007 -0.00067 -0.00074 2.79235 D7 -3.08777 -0.00000 0.00003 0.00007 0.00010 -3.08767 D8 0.05638 -0.00000 0.00002 0.00007 0.00009 0.05647 D9 0.01540 0.00000 0.00003 -0.00002 0.00001 0.01541 D10 -3.12364 -0.00000 0.00002 -0.00002 -0.00000 -3.12364 D11 3.08924 0.00000 -0.00003 -0.00006 -0.00009 3.08915 D12 -0.08076 -0.00000 -0.00005 -0.00013 -0.00018 -0.08093 D13 -0.01164 -0.00000 -0.00003 0.00003 0.00000 -0.01163 D14 3.10155 -0.00000 -0.00004 -0.00004 -0.00008 3.10147 D15 0.94248 0.00133 -0.00000 0.00000 -0.00000 0.94248 D16 3.12689 0.00068 0.00006 0.00011 0.00018 3.12707 D17 -1.17736 0.00069 0.00007 0.00017 0.00024 -1.17712 D18 -1.26556 0.00062 0.00004 -0.00012 -0.00009 -1.26565 D19 0.91885 -0.00003 0.00010 -0.00001 0.00009 0.91894 D20 2.89778 -0.00002 0.00011 0.00004 0.00015 2.89794 D21 3.10399 0.00062 0.00004 -0.00000 0.00004 3.10402 D22 -0.99479 -0.00003 0.00011 0.00011 0.00021 -0.99458 D23 0.98414 -0.00002 0.00012 0.00016 0.00028 0.98442 D24 3.11974 -0.00024 -0.00001 0.00085 0.00084 3.12058 D25 -1.07856 -0.00025 -0.00003 0.00077 0.00074 -1.07782 D26 1.04077 -0.00025 -0.00003 0.00080 0.00077 1.04154 D27 0.95495 0.00013 -0.00008 0.00059 0.00051 0.95546 D28 3.03983 0.00013 -0.00010 0.00051 0.00041 3.04024 D29 -1.12402 0.00013 -0.00010 0.00054 0.00044 -1.12358 D30 -1.07421 0.00013 -0.00005 0.00065 0.00060 -1.07361 D31 1.01067 0.00012 -0.00007 0.00057 0.00050 1.01117 D32 3.13001 0.00013 -0.00007 0.00060 0.00052 3.13053 D33 -0.00848 0.00000 -0.00001 0.00016 0.00014 -0.00833 D34 -3.13926 0.00000 -0.00001 0.00001 -0.00000 -3.13927 D35 3.13057 0.00000 -0.00000 0.00016 0.00015 3.13072 D36 -0.00022 0.00000 -0.00000 0.00001 0.00001 -0.00021 D37 -0.00246 -0.00001 0.00000 -0.00031 -0.00031 -0.00277 D38 -3.13267 -0.00000 0.00000 -0.00018 -0.00018 -3.13285 D39 3.12827 -0.00000 -0.00000 -0.00016 -0.00016 3.12811 D40 -0.00194 -0.00000 0.00000 -0.00003 -0.00003 -0.00197 D41 0.00617 0.00001 -0.00000 0.00032 0.00032 0.00649 D42 -3.12716 0.00000 0.00001 -0.00002 -0.00001 -3.12717 D43 3.13638 0.00000 -0.00001 0.00020 0.00019 3.13657 D44 0.00305 -0.00000 0.00001 -0.00015 -0.00014 0.00291 D45 0.00100 -0.00000 0.00002 -0.00019 -0.00017 0.00083 D46 -3.11219 -0.00000 0.00003 -0.00012 -0.00009 -3.11228 D47 3.13437 0.00000 0.00000 0.00016 0.00016 3.13453 D48 0.02117 0.00001 0.00002 0.00023 0.00025 0.02142 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002866 0.001800 NO RMS Displacement 0.000715 0.001200 YES Predicted change in Energy=-6.744953D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007259 0.091975 -0.095420 2 6 0 0.069832 0.182390 1.405503 3 6 0 1.359422 -0.327638 2.057341 4 6 0 2.678457 0.254040 1.555119 5 1 0 3.509048 -0.178545 2.116753 6 1 0 2.841998 0.035350 0.499236 7 1 0 2.714359 1.336723 1.691682 8 6 0 -0.743851 -0.956831 -0.651591 9 6 0 -0.804622 -1.137876 -2.029766 10 6 0 -0.134447 -0.262484 -2.875208 11 6 0 0.591924 0.794033 -2.332550 12 6 0 0.655030 0.970567 -0.956355 13 1 0 1.200473 1.811527 -0.548747 14 1 0 1.106589 1.489347 -2.985118 15 1 0 -0.185256 -0.394342 -3.949374 16 1 0 -1.383768 -1.956836 -2.439589 17 1 0 -1.278593 -1.639258 0.000487 18 1 0 1.270814 -0.183139 3.136280 19 1 0 1.363586 -1.412685 1.890031 20 35 0 -0.291744 2.074174 2.031403 21 1 0 -0.772433 -0.349465 1.839713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505618 0.000000 3 C 2.584236 1.532340 0.000000 4 C 3.156519 2.613894 1.526574 0.000000 5 H 4.163089 3.530491 2.155609 1.091992 0.000000 6 H 2.911200 2.920247 2.181165 1.090623 1.762688 7 H 3.485733 2.899640 2.177076 1.091852 1.763025 8 C 1.397100 2.488280 3.486826 4.248290 5.133869 9 C 2.426935 3.782703 4.695106 5.188513 6.059842 10 C 2.805181 4.308611 5.154215 5.273236 6.180759 11 C 2.420053 3.823575 4.595470 4.445130 5.408495 12 C 1.397055 2.557744 3.356169 3.303811 4.348549 13 H 2.149647 2.784156 3.375350 3.006069 4.049049 14 H 3.397597 4.696866 5.365795 4.960897 5.880712 15 H 3.888592 5.391882 6.202509 6.238645 7.105797 16 H 3.404047 4.634002 5.513779 6.111246 6.918253 17 H 2.150036 2.666594 3.593066 4.653998 5.434498 18 H 3.486122 2.138121 1.092172 2.161633 2.459502 19 H 2.843454 2.110173 1.097878 2.149191 2.485460 20 Br 2.921202 2.025175 2.914742 3.515938 4.419055 21 H 2.127228 1.086654 2.143046 3.514804 4.293838 6 7 8 9 10 6 H 0.000000 7 H 1.769686 0.000000 8 C 3.894500 4.765557 0.000000 9 C 4.590223 5.688237 1.391344 0.000000 10 C 4.509413 5.615126 2.407896 1.389322 0.000000 11 C 3.695598 4.581887 2.770458 2.402974 1.392235 12 C 2.788584 3.374464 2.400961 2.779987 2.413646 13 H 2.635844 2.745325 3.384491 3.861709 3.390568 14 H 4.155295 4.947795 3.853993 3.386403 2.149689 15 H 5.398058 6.574638 3.391725 2.149733 1.083421 16 H 5.519293 6.686522 2.146262 1.083541 2.149743 17 H 4.475749 5.259303 1.084833 2.144286 3.387359 18 H 3.077394 2.545716 4.359523 5.648627 6.174062 19 H 2.493354 3.069719 3.333006 4.487923 5.125872 20 Br 4.040380 3.113824 4.073064 5.203211 5.436869 21 H 3.874154 3.875934 2.564431 3.949113 4.758683 11 12 13 14 15 11 C 0.000000 12 C 1.388905 0.000000 13 H 2.141863 1.082065 0.000000 14 H 1.083600 2.142176 2.459374 0.000000 15 H 2.151828 3.395176 4.283733 2.479302 0.000000 16 H 3.388524 3.863466 4.945113 4.286684 2.481385 17 H 3.855230 3.386095 4.284314 4.938735 4.283294 18 H 5.596772 4.296498 4.190831 6.347889 7.236798 19 H 4.826515 3.779399 4.045959 5.679341 6.126547 20 Br 4.632895 3.322805 2.992135 5.240501 6.471059 21 H 4.536169 3.405603 3.777166 5.494629 5.818962 16 17 18 19 20 16 H 0.000000 17 H 2.462903 0.000000 18 H 6.425194 4.295690 0.000000 19 H 5.156517 3.256197 1.753147 0.000000 20 Br 6.118115 4.346041 2.959358 3.862419 0.000000 21 H 4.611919 2.302719 2.425615 2.386534 2.478272 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5618953 0.5654719 0.5139547 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 748.5859743017 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.17D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.000033 0.000474 0.000092 Rot= 1.000000 0.000047 0.000004 0.000045 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) = -2923.83391092 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000596098 -0.001382825 0.000114010 2 6 0.000830349 0.002480875 0.000295561 3 6 -0.000139581 -0.002194191 -0.001437715 4 6 -0.000093711 0.001096242 0.001029344 5 1 -0.000000054 -0.000004227 -0.000001661 6 1 0.000002323 0.000001045 -0.000003724 7 1 0.000002651 -0.000005222 0.000000388 8 6 -0.000002099 -0.000005006 -0.000015294 9 6 -0.000002142 -0.000006633 0.000019251 10 6 0.000009759 0.000019097 -0.000000623 11 6 -0.000001592 -0.000007971 -0.000013572 12 6 -0.000002973 0.000003380 0.000010858 13 1 -0.000000936 -0.000000595 -0.000002108 14 1 0.000002045 -0.000000542 0.000001875 15 1 -0.000002468 -0.000005374 -0.000000027 16 1 -0.000000166 0.000002682 -0.000004459 17 1 0.000001709 0.000001187 0.000003463 18 1 0.000004096 0.000001606 -0.000000013 19 1 -0.000008313 0.000003953 -0.000000079 20 35 -0.000000626 0.000001277 0.000002251 21 1 -0.000002173 0.000001245 0.000002275 ------------------------------------------------------------------- Cartesian Forces: Max 0.002480875 RMS 0.000540209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001334792 RMS 0.000220876 Search for a local minimum. Step number 4 out of a maximum of 115 on scan point 10 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.45D-08 DEPred=-6.74D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 2.92D-03 DXMaxT set to 8.76D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00289 0.00345 0.01468 0.01865 0.02164 Eigenvalues --- 0.02192 0.02201 0.02220 0.02231 0.02280 Eigenvalues --- 0.02602 0.02748 0.03769 0.04842 0.05317 Eigenvalues --- 0.05596 0.05724 0.08674 0.10632 0.11199 Eigenvalues --- 0.12789 0.13561 0.15441 0.15803 0.15951 Eigenvalues --- 0.15998 0.16015 0.16172 0.16405 0.17766 Eigenvalues --- 0.21508 0.22028 0.22247 0.23156 0.23732 Eigenvalues --- 0.26375 0.29438 0.31523 0.33475 0.33950 Eigenvalues --- 0.34493 0.34588 0.34678 0.35097 0.35161 Eigenvalues --- 0.35511 0.35575 0.35581 0.35595 0.35949 Eigenvalues --- 0.38256 0.42641 0.42829 0.46648 0.47053 Eigenvalues --- 0.475471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.27049597D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.79270 -0.80364 0.01094 Iteration 1 RMS(Cart)= 0.00059968 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84521 -0.00000 -0.00002 0.00002 -0.00000 2.84521 R2 2.64014 0.00000 0.00003 -0.00001 0.00002 2.64016 R3 2.64005 -0.00000 -0.00003 -0.00000 -0.00003 2.64002 R4 2.89570 -0.00000 0.00012 -0.00010 0.00003 2.89573 R5 3.82703 0.00000 0.00005 -0.00007 -0.00002 3.82700 R6 2.05348 0.00000 -0.00001 0.00001 0.00001 2.05348 R7 2.88481 0.00000 0.00001 -0.00001 -0.00000 2.88481 R8 2.06391 -0.00000 -0.00002 0.00001 -0.00001 2.06390 R9 2.07469 -0.00000 -0.00004 0.00003 -0.00001 2.07468 R10 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 R11 2.06098 0.00000 0.00002 -0.00001 0.00001 2.06099 R12 2.06330 -0.00000 -0.00002 0.00001 -0.00001 2.06329 R13 2.62926 -0.00001 -0.00004 -0.00001 -0.00004 2.62922 R14 2.05004 0.00000 -0.00002 0.00002 0.00000 2.05004 R15 2.62544 0.00001 0.00004 0.00000 0.00004 2.62548 R16 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R17 2.63094 -0.00001 -0.00006 0.00001 -0.00005 2.63090 R18 2.04737 0.00000 0.00000 -0.00000 0.00000 2.04737 R19 2.62465 0.00001 0.00007 -0.00002 0.00004 2.62469 R20 2.04771 -0.00000 -0.00000 0.00000 -0.00000 2.04770 R21 2.04481 -0.00000 -0.00001 0.00001 -0.00000 2.04480 A1 2.05887 0.00000 0.00002 -0.00004 -0.00001 2.05885 A2 2.15590 -0.00000 -0.00005 0.00004 -0.00001 2.15590 A3 2.06772 0.00000 0.00003 -0.00001 0.00002 2.06774 A4 2.03439 -0.00001 -0.00015 0.00004 -0.00012 2.03427 A5 1.93377 0.00049 0.00005 0.00004 0.00010 1.93386 A6 1.90632 -0.00050 0.00014 -0.00009 0.00005 1.90636 A7 1.90679 0.00004 0.00014 -0.00011 0.00004 1.90683 A8 1.89592 -0.00005 -0.00007 0.00006 -0.00002 1.89590 A9 1.76738 0.00000 -0.00011 0.00007 -0.00004 1.76735 A10 2.04924 -0.00001 -0.00001 -0.00003 -0.00004 2.04920 A11 1.88380 0.00003 0.00020 -0.00011 0.00009 1.88389 A12 1.84140 -0.00002 -0.00009 0.00002 -0.00007 1.84133 A13 1.92270 -0.00050 -0.00004 0.00000 -0.00003 1.92267 A14 1.89987 0.00052 -0.00007 0.00010 0.00004 1.89991 A15 1.85627 -0.00000 -0.00000 0.00002 0.00002 1.85629 A16 1.91459 -0.00000 -0.00003 0.00001 -0.00002 1.91458 A17 1.95160 0.00000 0.00010 -0.00006 0.00003 1.95164 A18 1.94454 0.00000 -0.00006 0.00005 -0.00001 1.94453 A19 1.88015 -0.00000 -0.00009 0.00005 -0.00004 1.88012 A20 1.87914 -0.00000 0.00009 -0.00005 0.00004 1.87918 A21 1.89125 -0.00000 -0.00000 -0.00001 -0.00001 1.89123 A22 2.11184 -0.00000 -0.00003 0.00001 -0.00003 2.11182 A23 2.08614 -0.00000 -0.00003 0.00000 -0.00003 2.08612 A24 2.08520 0.00000 0.00006 -0.00001 0.00005 2.08525 A25 2.09406 0.00000 0.00001 -0.00000 0.00001 2.09407 A26 2.09017 0.00000 0.00008 -0.00003 0.00005 2.09022 A27 2.09890 -0.00001 -0.00009 0.00003 -0.00006 2.09884 A28 2.08591 0.00000 0.00002 -0.00001 0.00001 2.08592 A29 2.09905 -0.00001 -0.00010 0.00003 -0.00007 2.09898 A30 2.09818 0.00001 0.00008 -0.00002 0.00006 2.09823 A31 2.10176 -0.00000 -0.00003 0.00001 -0.00002 2.10174 A32 2.09441 0.00000 0.00004 -0.00000 0.00004 2.09445 A33 2.08699 -0.00000 -0.00001 -0.00001 -0.00002 2.08697 A34 2.10498 0.00000 -0.00000 0.00000 0.00000 2.10498 A35 2.08930 0.00000 0.00000 0.00000 0.00000 2.08931 A36 2.08855 -0.00000 -0.00000 -0.00000 -0.00001 2.08855 D1 1.76634 -0.00033 -0.00073 -0.00012 -0.00085 1.76548 D2 -2.32219 0.00017 -0.00061 -0.00020 -0.00081 -2.32300 D3 -0.38986 0.00016 -0.00064 -0.00015 -0.00078 -0.39064 D4 -1.33464 -0.00033 -0.00066 -0.00016 -0.00082 -1.33546 D5 0.86002 0.00016 -0.00053 -0.00024 -0.00078 0.85924 D6 2.79235 0.00015 -0.00056 -0.00018 -0.00075 2.79160 D7 -3.08767 -0.00000 0.00007 -0.00004 0.00003 -3.08763 D8 0.05647 -0.00000 0.00007 -0.00004 0.00003 0.05650 D9 0.01541 -0.00000 -0.00000 0.00000 -0.00000 0.01541 D10 -3.12364 -0.00000 -0.00001 0.00000 -0.00001 -3.12365 D11 3.08915 0.00000 -0.00006 -0.00000 -0.00006 3.08909 D12 -0.08093 0.00000 -0.00012 0.00007 -0.00005 -0.08098 D13 -0.01163 -0.00000 0.00001 -0.00004 -0.00002 -0.01166 D14 3.10147 -0.00000 -0.00005 0.00004 -0.00001 3.10145 D15 0.94248 0.00133 -0.00000 0.00000 -0.00000 0.94248 D16 3.12707 0.00068 0.00012 -0.00011 0.00001 3.12707 D17 -1.17712 0.00068 0.00016 -0.00013 0.00004 -1.17709 D18 -1.26565 0.00062 -0.00008 0.00001 -0.00007 -1.26572 D19 0.91894 -0.00003 0.00004 -0.00010 -0.00006 0.91888 D20 2.89794 -0.00003 0.00008 -0.00012 -0.00004 2.89790 D21 3.10402 0.00062 0.00002 -0.00005 -0.00004 3.10398 D22 -0.99458 -0.00003 0.00013 -0.00016 -0.00003 -0.99461 D23 0.98442 -0.00003 0.00018 -0.00018 -0.00000 0.98442 D24 3.12058 -0.00026 0.00067 -0.00010 0.00057 3.12115 D25 -1.07782 -0.00026 0.00060 -0.00006 0.00053 -1.07729 D26 1.04154 -0.00026 0.00062 -0.00008 0.00054 1.04208 D27 0.95546 0.00014 0.00043 0.00007 0.00050 0.95596 D28 3.04024 0.00014 0.00036 0.00011 0.00047 3.04071 D29 -1.12358 0.00014 0.00038 0.00009 0.00047 -1.12311 D30 -1.07361 0.00012 0.00049 -0.00002 0.00048 -1.07314 D31 1.01117 0.00012 0.00042 0.00002 0.00044 1.01161 D32 3.13053 0.00012 0.00044 0.00000 0.00044 3.13097 D33 -0.00833 0.00000 0.00012 -0.00011 0.00000 -0.00833 D34 -3.13927 0.00000 0.00000 0.00004 0.00004 -3.13922 D35 3.13072 0.00000 0.00012 -0.00012 0.00001 3.13073 D36 -0.00021 0.00000 0.00001 0.00004 0.00005 -0.00016 D37 -0.00277 0.00000 -0.00024 0.00026 0.00002 -0.00275 D38 -3.13285 -0.00000 -0.00014 0.00014 -0.00000 -3.13285 D39 3.12811 -0.00000 -0.00013 0.00011 -0.00002 3.12809 D40 -0.00197 -0.00000 -0.00003 -0.00002 -0.00004 -0.00202 D41 0.00649 -0.00000 0.00026 -0.00030 -0.00005 0.00644 D42 -3.12717 -0.00000 -0.00001 -0.00002 -0.00003 -3.12721 D43 3.13657 -0.00000 0.00015 -0.00018 -0.00002 3.13655 D44 0.00291 0.00000 -0.00011 0.00010 -0.00001 0.00290 D45 0.00083 0.00000 -0.00014 0.00019 0.00005 0.00088 D46 -3.11228 0.00000 -0.00008 0.00012 0.00004 -3.11224 D47 3.13453 0.00000 0.00013 -0.00009 0.00004 3.13457 D48 0.02142 0.00000 0.00019 -0.00016 0.00003 0.02144 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002250 0.001800 NO RMS Displacement 0.000600 0.001200 YES Predicted change in Energy=-1.297783D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007310 0.092242 -0.095390 2 6 0 0.069734 0.182814 1.405525 3 6 0 1.359181 -0.327650 2.057341 4 6 0 2.678373 0.253536 1.554962 5 1 0 3.508892 -0.179736 2.116177 6 1 0 2.841531 0.035183 0.498943 7 1 0 2.714873 1.336141 1.691935 8 6 0 -0.743398 -0.956983 -0.651465 9 6 0 -0.804035 -1.138176 -2.029604 10 6 0 -0.134238 -0.262537 -2.875127 11 6 0 0.591632 0.794347 -2.332578 12 6 0 0.654585 0.971059 -0.956375 13 1 0 1.199604 1.812321 -0.548833 14 1 0 1.106024 1.489834 -2.985175 15 1 0 -0.184996 -0.394590 -3.949273 16 1 0 -1.382797 -1.957409 -2.439425 17 1 0 -1.277817 -1.639580 0.000701 18 1 0 1.270774 -0.183084 3.136282 19 1 0 1.362880 -1.412693 1.890042 20 35 0 -0.291236 2.074721 2.031360 21 1 0 -0.772694 -0.348733 1.839804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505618 0.000000 3 C 2.584155 1.532355 0.000000 4 C 3.156354 2.613873 1.526574 0.000000 5 H 4.162772 3.530478 2.155596 1.091993 0.000000 6 H 2.910735 2.920024 2.181194 1.090630 1.762670 7 H 3.485985 2.899820 2.177067 1.091846 1.763046 8 C 1.397111 2.488279 3.486335 4.247611 5.132829 9 C 2.426909 3.782671 4.694633 5.187788 6.058667 10 C 2.805159 4.308587 5.154006 5.272836 6.179997 11 C 2.420060 3.823580 4.595584 4.445214 5.408388 12 C 1.397039 2.557725 3.356424 3.304145 4.348790 13 H 2.149634 2.784137 3.375957 3.007079 4.050109 14 H 3.397592 4.696856 5.366032 4.961206 5.880905 15 H 3.888572 5.391859 6.202287 6.238233 7.104974 16 H 3.404047 4.634009 5.513208 6.110360 6.916809 17 H 2.150031 2.666561 3.592310 4.653070 5.433137 18 H 3.486116 2.138199 1.092168 2.161607 2.459634 19 H 2.843271 2.110124 1.097871 2.149213 2.485294 20 Br 2.921284 2.025162 2.914779 3.515999 4.419360 21 H 2.127263 1.086657 2.143049 3.514787 4.293823 6 7 8 9 10 6 H 0.000000 7 H 1.769679 0.000000 8 C 3.893526 4.765457 0.000000 9 C 4.589169 5.688129 1.391321 0.000000 10 C 4.508679 5.615270 2.407904 1.389345 0.000000 11 C 3.695387 4.582400 2.770487 2.402982 1.392211 12 C 2.788646 3.375147 2.400973 2.779975 2.413629 13 H 2.636661 2.746603 3.384500 3.861695 3.390548 14 H 4.155367 4.948472 3.854021 3.386426 2.149690 15 H 5.397332 6.574792 3.391701 2.149711 1.083422 16 H 5.518095 6.686292 2.146272 1.083541 2.149727 17 H 4.474606 5.258970 1.084833 2.144298 3.387389 18 H 3.077413 2.545507 4.359225 5.648311 6.173930 19 H 2.493573 3.069726 3.332167 4.487149 5.125530 20 Br 4.040080 3.114065 4.073479 5.203566 5.437006 21 H 3.874005 3.876053 2.564614 3.949243 4.758742 11 12 13 14 15 11 C 0.000000 12 C 1.388929 0.000000 13 H 2.141879 1.082063 0.000000 14 H 1.083598 2.142185 2.459373 0.000000 15 H 2.151842 3.395192 4.283756 2.479369 0.000000 16 H 3.388502 3.863455 4.945099 4.286672 2.481284 17 H 3.855260 3.386090 4.284300 4.938764 4.283287 18 H 5.596877 4.296694 4.191275 6.348074 7.236649 19 H 4.826631 3.779689 4.046664 5.679646 6.126178 20 Br 4.632793 3.322531 2.991465 5.240235 6.471225 21 H 4.536164 3.405524 3.776996 5.494573 5.819012 16 17 18 19 20 16 H 0.000000 17 H 2.462975 0.000000 18 H 6.424809 4.295180 0.000000 19 H 5.155554 3.254900 1.753151 0.000000 20 Br 6.118619 4.346602 2.959461 3.862399 0.000000 21 H 4.612143 2.302984 2.425707 2.386464 2.478230 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5619984 0.5654579 0.5139418 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 748.5861943805 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.17D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.000168 0.000380 0.000089 Rot= 1.000000 0.000034 -0.000009 0.000056 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) = -2923.83391094 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000600415 -0.001375609 0.000112349 2 6 0.000831267 0.002479259 0.000313870 3 6 -0.000141327 -0.002188047 -0.001447784 4 6 -0.000090123 0.001087554 0.001024349 5 1 0.000000451 0.000000712 0.000001099 6 1 -0.000001916 0.000000562 -0.000000559 7 1 0.000003001 -0.000001968 0.000000480 8 6 0.000002688 0.000001692 -0.000002145 9 6 -0.000000135 0.000000119 -0.000000417 10 6 -0.000001016 -0.000001886 -0.000000986 11 6 0.000001239 0.000001006 0.000003579 12 6 -0.000001407 -0.000000472 -0.000004651 13 1 0.000001924 -0.000000823 0.000000228 14 1 0.000000683 -0.000000713 -0.000000222 15 1 0.000000864 -0.000000296 -0.000000151 16 1 -0.000000505 0.000000376 0.000000140 17 1 -0.000000204 -0.000000639 0.000000332 18 1 -0.000002574 0.000001688 0.000001773 19 1 -0.000002497 -0.000000001 0.000000712 20 35 0.000002277 -0.000002089 -0.000000052 21 1 -0.000002275 -0.000000424 -0.000001944 ------------------------------------------------------------------- Cartesian Forces: Max 0.002479259 RMS 0.000539629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001333282 RMS 0.000220610 Search for a local minimum. Step number 5 out of a maximum of 115 on scan point 10 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.59D-08 DEPred=-1.30D-08 R= 1.22D+00 Trust test= 1.22D+00 RLast= 2.48D-03 DXMaxT set to 8.76D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00250 0.00295 0.01456 0.01840 0.02154 Eigenvalues --- 0.02196 0.02209 0.02224 0.02238 0.02301 Eigenvalues --- 0.02608 0.02767 0.03741 0.04844 0.05334 Eigenvalues --- 0.05656 0.05777 0.08707 0.10565 0.11510 Eigenvalues --- 0.12810 0.13782 0.15507 0.15847 0.15967 Eigenvalues --- 0.15999 0.16015 0.16185 0.16540 0.17692 Eigenvalues --- 0.21760 0.22056 0.22272 0.23167 0.23779 Eigenvalues --- 0.25995 0.29511 0.32390 0.33757 0.33985 Eigenvalues --- 0.34395 0.34593 0.34740 0.35099 0.35152 Eigenvalues --- 0.35548 0.35574 0.35588 0.35592 0.35943 Eigenvalues --- 0.37912 0.42658 0.42849 0.46673 0.47142 Eigenvalues --- 0.475921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-6.05022038D-09. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.38416 -0.38416 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021921 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84521 0.00000 -0.00000 0.00002 0.00002 2.84523 R2 2.64016 -0.00000 0.00001 -0.00001 0.00000 2.64016 R3 2.64002 0.00000 -0.00001 0.00001 -0.00000 2.64002 R4 2.89573 -0.00001 0.00001 -0.00002 -0.00001 2.89572 R5 3.82700 -0.00000 -0.00001 -0.00003 -0.00004 3.82696 R6 2.05348 0.00000 0.00000 0.00000 0.00000 2.05349 R7 2.88481 0.00000 -0.00000 0.00000 0.00000 2.88481 R8 2.06390 0.00000 -0.00000 0.00001 0.00000 2.06390 R9 2.07468 0.00000 -0.00000 0.00000 -0.00000 2.07467 R10 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R11 2.06099 0.00000 0.00001 -0.00000 0.00000 2.06099 R12 2.06329 -0.00000 -0.00000 -0.00000 -0.00000 2.06329 R13 2.62922 -0.00000 -0.00002 0.00001 -0.00000 2.62921 R14 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R15 2.62548 -0.00000 0.00002 -0.00001 0.00000 2.62548 R16 2.04760 0.00000 -0.00000 0.00000 0.00000 2.04760 R17 2.63090 0.00000 -0.00002 0.00002 -0.00000 2.63089 R18 2.04737 0.00000 0.00000 -0.00000 0.00000 2.04737 R19 2.62469 -0.00000 0.00002 -0.00002 0.00000 2.62470 R20 2.04770 -0.00000 -0.00000 0.00000 -0.00000 2.04770 R21 2.04480 0.00000 -0.00000 0.00000 0.00000 2.04480 A1 2.05885 -0.00000 -0.00001 -0.00001 -0.00001 2.05884 A2 2.15590 0.00000 -0.00000 0.00002 0.00001 2.15591 A3 2.06774 -0.00000 0.00001 -0.00001 -0.00000 2.06774 A4 2.03427 -0.00000 -0.00004 0.00001 -0.00004 2.03423 A5 1.93386 0.00049 0.00004 0.00001 0.00004 1.93391 A6 1.90636 -0.00050 0.00002 -0.00003 -0.00002 1.90635 A7 1.90683 0.00004 0.00001 -0.00002 -0.00000 1.90682 A8 1.89590 -0.00005 -0.00001 0.00001 0.00001 1.89591 A9 1.76735 0.00000 -0.00001 0.00002 0.00001 1.76736 A10 2.04920 -0.00001 -0.00002 -0.00001 -0.00003 2.04917 A11 1.88389 0.00003 0.00004 -0.00003 0.00001 1.88390 A12 1.84133 -0.00001 -0.00003 0.00002 -0.00001 1.84132 A13 1.92267 -0.00049 -0.00001 0.00002 0.00001 1.92268 A14 1.89991 0.00051 0.00001 0.00000 0.00002 1.89993 A15 1.85629 -0.00001 0.00001 0.00000 0.00001 1.85630 A16 1.91458 0.00000 -0.00001 0.00002 0.00001 1.91458 A17 1.95164 -0.00000 0.00001 -0.00002 -0.00001 1.95163 A18 1.94453 0.00000 -0.00000 0.00001 0.00001 1.94454 A19 1.88012 0.00000 -0.00001 0.00002 0.00001 1.88012 A20 1.87918 -0.00000 0.00002 -0.00002 -0.00001 1.87917 A21 1.89123 -0.00000 -0.00000 -0.00000 -0.00001 1.89123 A22 2.11182 0.00000 -0.00001 0.00001 0.00000 2.11182 A23 2.08612 -0.00000 -0.00001 0.00001 -0.00000 2.08611 A24 2.08525 -0.00000 0.00002 -0.00002 0.00000 2.08525 A25 2.09407 -0.00000 0.00000 -0.00001 -0.00000 2.09407 A26 2.09022 -0.00000 0.00002 -0.00001 0.00001 2.09023 A27 2.09884 0.00000 -0.00002 0.00002 -0.00001 2.09883 A28 2.08592 -0.00000 0.00001 -0.00001 -0.00000 2.08592 A29 2.09898 0.00000 -0.00003 0.00002 -0.00001 2.09897 A30 2.09823 0.00000 0.00002 -0.00001 0.00001 2.09824 A31 2.10174 0.00000 -0.00001 0.00001 0.00000 2.10174 A32 2.09445 -0.00000 0.00002 -0.00001 0.00000 2.09445 A33 2.08697 -0.00000 -0.00001 0.00000 -0.00000 2.08697 A34 2.10498 0.00000 0.00000 0.00000 0.00000 2.10498 A35 2.08931 -0.00000 0.00000 -0.00001 -0.00001 2.08930 A36 2.08855 0.00000 -0.00000 0.00001 0.00000 2.08855 D1 1.76548 -0.00032 -0.00033 0.00001 -0.00032 1.76516 D2 -2.32300 0.00017 -0.00031 -0.00000 -0.00032 -2.32332 D3 -0.39064 0.00016 -0.00030 0.00001 -0.00029 -0.39093 D4 -1.33546 -0.00032 -0.00031 0.00000 -0.00031 -1.33577 D5 0.85924 0.00017 -0.00030 -0.00001 -0.00031 0.85893 D6 2.79160 0.00016 -0.00029 0.00001 -0.00028 2.79132 D7 -3.08763 -0.00000 0.00001 -0.00004 -0.00002 -3.08765 D8 0.05650 -0.00000 0.00001 -0.00003 -0.00002 0.05648 D9 0.01541 -0.00000 -0.00000 -0.00003 -0.00003 0.01538 D10 -3.12365 -0.00000 -0.00000 -0.00002 -0.00003 -3.12367 D11 3.08909 0.00000 -0.00002 0.00005 0.00002 3.08911 D12 -0.08098 0.00000 -0.00002 0.00005 0.00003 -0.08095 D13 -0.01166 0.00000 -0.00001 0.00004 0.00003 -0.01163 D14 3.10145 0.00000 -0.00001 0.00005 0.00004 3.10150 D15 0.94248 0.00133 -0.00000 0.00000 -0.00000 0.94248 D16 3.12707 0.00068 0.00000 -0.00001 -0.00001 3.12706 D17 -1.17709 0.00068 0.00001 -0.00001 0.00000 -1.17709 D18 -1.26572 0.00062 -0.00003 -0.00000 -0.00003 -1.26575 D19 0.91888 -0.00003 -0.00002 -0.00001 -0.00004 0.91884 D20 2.89790 -0.00003 -0.00001 -0.00001 -0.00003 2.89787 D21 3.10398 0.00062 -0.00001 -0.00003 -0.00004 3.10394 D22 -0.99461 -0.00003 -0.00001 -0.00004 -0.00005 -0.99466 D23 0.98442 -0.00003 -0.00000 -0.00004 -0.00004 0.98438 D24 3.12115 -0.00026 0.00022 -0.00002 0.00020 3.12135 D25 -1.07729 -0.00026 0.00021 0.00001 0.00021 -1.07708 D26 1.04208 -0.00026 0.00021 -0.00001 0.00020 1.04228 D27 0.95596 0.00014 0.00019 0.00002 0.00021 0.95617 D28 3.04071 0.00014 0.00018 0.00004 0.00022 3.04093 D29 -1.12311 0.00014 0.00018 0.00003 0.00021 -1.12290 D30 -1.07314 0.00012 0.00018 0.00000 0.00018 -1.07295 D31 1.01161 0.00012 0.00017 0.00003 0.00019 1.01180 D32 3.13097 0.00012 0.00017 0.00001 0.00018 3.13116 D33 -0.00833 0.00000 0.00000 0.00001 0.00001 -0.00832 D34 -3.13922 0.00000 0.00002 0.00000 0.00002 -3.13920 D35 3.13073 0.00000 0.00000 0.00001 0.00001 3.13074 D36 -0.00016 0.00000 0.00002 -0.00000 0.00002 -0.00015 D37 -0.00275 0.00000 0.00001 -0.00000 0.00000 -0.00275 D38 -3.13285 -0.00000 -0.00000 0.00000 -0.00000 -3.13285 D39 3.12809 0.00000 -0.00001 0.00000 -0.00000 3.12808 D40 -0.00202 -0.00000 -0.00002 0.00001 -0.00001 -0.00202 D41 0.00644 -0.00000 -0.00002 0.00001 -0.00000 0.00644 D42 -3.12721 -0.00000 -0.00001 -0.00000 -0.00001 -3.12722 D43 3.13655 -0.00000 -0.00001 0.00001 0.00000 3.13655 D44 0.00290 0.00000 -0.00000 -0.00000 -0.00001 0.00289 D45 0.00088 -0.00000 0.00002 -0.00003 -0.00001 0.00087 D46 -3.11224 -0.00000 0.00001 -0.00004 -0.00003 -3.11227 D47 3.13457 -0.00000 0.00001 -0.00002 -0.00000 3.13456 D48 0.02144 -0.00000 0.00001 -0.00003 -0.00002 0.02143 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000786 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-1.448311D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5056 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3971 -DE/DX = 0.0 ! ! R3 R(1,12) 1.397 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5324 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0252 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0867 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5266 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0922 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0979 -DE/DX = 0.0 ! ! R10 R(4,5) 1.092 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0906 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0918 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3913 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0848 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3922 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3889 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0821 -DE/DX = 0.0 ! ! A1 A(2,1,8) 117.9637 -DE/DX = 0.0 ! ! A2 A(2,1,12) 123.5238 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.4729 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.5552 -DE/DX = 0.0 ! ! A5 A(1,2,20) 110.8021 -DE/DX = 0.0005 ! ! A6 A(1,2,21) 109.2264 -DE/DX = -0.0005 ! ! A7 A(3,2,20) 109.253 -DE/DX = 0.0 ! ! A8 A(3,2,21) 108.6272 -DE/DX = 0.0 ! ! A9 A(20,2,21) 101.2615 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.4103 -DE/DX = 0.0 ! ! A11 A(2,3,18) 107.9392 -DE/DX = 0.0 ! ! A12 A(2,3,19) 105.5005 -DE/DX = 0.0 ! ! A13 A(4,3,18) 110.1611 -DE/DX = -0.0005 ! ! A14 A(4,3,19) 108.8568 -DE/DX = 0.0005 ! ! A15 A(18,3,19) 106.3576 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.6971 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.8205 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.4134 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.7228 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.6688 -DE/DX = 0.0 ! ! A21 A(6,4,7) 108.3597 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.9982 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.5257 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.4759 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.9816 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.761 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.2546 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.5143 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2624 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.22 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.4209 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0029 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.5746 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6064 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.7086 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.665 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 101.1547 -DE/DX = -0.0003 ! ! D2 D(8,1,2,20) -133.0984 -DE/DX = 0.0002 ! ! D3 D(8,1,2,21) -22.3822 -DE/DX = 0.0002 ! ! D4 D(12,1,2,3) -76.5161 -DE/DX = -0.0003 ! ! D5 D(12,1,2,20) 49.2308 -DE/DX = 0.0002 ! ! D6 D(12,1,2,21) 159.947 -DE/DX = 0.0002 ! ! D7 D(2,1,8,9) -176.9083 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 3.237 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.8829 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -178.9718 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 176.9918 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -4.6401 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.6679 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 177.7002 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 54.0001 -DE/DX = 0.0013 ! ! D16 D(1,2,3,18) 179.1681 -DE/DX = 0.0007 ! ! D17 D(1,2,3,19) -67.4422 -DE/DX = 0.0007 ! ! D18 D(20,2,3,4) -72.5203 -DE/DX = 0.0006 ! ! D19 D(20,2,3,18) 52.6478 -DE/DX = 0.0 ! ! D20 D(20,2,3,19) 166.0374 -DE/DX = 0.0 ! ! D21 D(21,2,3,4) 177.8452 -DE/DX = 0.0006 ! ! D22 D(21,2,3,18) -56.9868 -DE/DX = 0.0 ! ! D23 D(21,2,3,19) 56.4029 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) 178.8289 -DE/DX = -0.0003 ! ! D25 D(2,3,4,6) -61.724 -DE/DX = -0.0003 ! ! D26 D(2,3,4,7) 59.7066 -DE/DX = -0.0003 ! ! D27 D(18,3,4,5) 54.7726 -DE/DX = 0.0001 ! ! D28 D(18,3,4,6) 174.2197 -DE/DX = 0.0001 ! ! D29 D(18,3,4,7) -64.3496 -DE/DX = 0.0001 ! ! D30 D(19,3,4,5) -61.4862 -DE/DX = 0.0001 ! ! D31 D(19,3,4,6) 57.9609 -DE/DX = 0.0001 ! ! D32 D(19,3,4,7) 179.3916 -DE/DX = 0.0001 ! ! D33 D(1,8,9,10) -0.4773 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) -179.8642 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.3775 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.0094 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.1576 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.4993 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.2262 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) -0.1155 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.3691 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.1758 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.7111 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.1662 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) 0.0505 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.3183 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.5974 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 1.2286 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01664504 RMS(Int)= 0.00825356 Iteration 2 RMS(Cart)= 0.00019769 RMS(Int)= 0.00825259 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00825259 Iteration 1 RMS(Cart)= 0.01087452 RMS(Int)= 0.00538203 Iteration 2 RMS(Cart)= 0.00710064 RMS(Int)= 0.00596129 Iteration 3 RMS(Cart)= 0.00463408 RMS(Int)= 0.00684851 Iteration 4 RMS(Cart)= 0.00302358 RMS(Int)= 0.00757137 Iteration 5 RMS(Cart)= 0.00197253 RMS(Int)= 0.00808733 Iteration 6 RMS(Cart)= 0.00128676 RMS(Int)= 0.00843916 Iteration 7 RMS(Cart)= 0.00083937 RMS(Int)= 0.00867431 Iteration 8 RMS(Cart)= 0.00054752 RMS(Int)= 0.00882990 Iteration 9 RMS(Cart)= 0.00035715 RMS(Int)= 0.00893227 Iteration 10 RMS(Cart)= 0.00023296 RMS(Int)= 0.00899941 Iteration 11 RMS(Cart)= 0.00015196 RMS(Int)= 0.00904335 Iteration 12 RMS(Cart)= 0.00009912 RMS(Int)= 0.00907208 Iteration 13 RMS(Cart)= 0.00006465 RMS(Int)= 0.00909084 Iteration 14 RMS(Cart)= 0.00004217 RMS(Int)= 0.00910309 Iteration 15 RMS(Cart)= 0.00002751 RMS(Int)= 0.00911109 Iteration 16 RMS(Cart)= 0.00001794 RMS(Int)= 0.00911631 Iteration 17 RMS(Cart)= 0.00001170 RMS(Int)= 0.00911971 Iteration 18 RMS(Cart)= 0.00000763 RMS(Int)= 0.00912193 Iteration 19 RMS(Cart)= 0.00000498 RMS(Int)= 0.00912338 Iteration 20 RMS(Cart)= 0.00000325 RMS(Int)= 0.00912433 Iteration 21 RMS(Cart)= 0.00000212 RMS(Int)= 0.00912494 Iteration 22 RMS(Cart)= 0.00000138 RMS(Int)= 0.00912534 Iteration 23 RMS(Cart)= 0.00000090 RMS(Int)= 0.00912561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001685 0.097647 -0.112701 2 6 0 0.090888 0.199089 1.386662 3 6 0 1.367584 -0.350104 2.032163 4 6 0 2.692871 0.281470 1.612630 5 1 0 3.511230 -0.172350 2.175513 6 1 0 2.895949 0.130742 0.551465 7 1 0 2.705594 1.354287 1.816299 8 6 0 -0.752652 -0.949104 -0.653372 9 6 0 -0.828467 -1.140366 -2.029406 10 6 0 -0.159117 -0.277408 -2.888236 11 6 0 0.581584 0.776976 -2.361051 12 6 0 0.659656 0.963719 -0.986938 13 1 0 1.216265 1.803089 -0.591298 14 1 0 1.095820 1.462691 -3.024044 15 1 0 -0.221626 -0.417284 -3.960780 16 1 0 -1.418620 -1.957430 -2.427165 17 1 0 -1.286782 -1.621762 0.009289 18 1 0 1.272062 -0.243813 3.115006 19 1 0 1.359190 -1.428367 1.825390 20 35 0 -0.260857 2.070556 2.076225 21 1 0 -0.759330 -0.341252 1.794176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505639 0.000000 3 C 2.583761 1.532397 0.000000 4 C 3.204870 2.613076 1.526853 0.000000 5 H 4.201118 3.529730 2.155774 1.092017 0.000000 6 H 2.972960 2.927558 2.181646 1.090885 1.762943 7 H 3.553807 2.890633 2.177571 1.092053 1.763152 8 C 1.397127 2.488302 3.473658 4.303569 5.175580 9 C 2.426933 3.782707 4.684389 5.261736 6.119753 10 C 2.805182 4.308631 5.152323 5.357609 6.254921 11 C 2.420076 3.823622 4.603089 4.526941 5.483106 12 C 1.397048 2.557759 3.367828 3.370042 4.407179 13 H 2.149649 2.784172 3.397306 3.058266 4.101764 14 H 3.397614 4.696903 5.378225 5.044264 5.961791 15 H 3.888603 5.391912 6.200441 6.328147 7.186675 16 H 3.404084 4.634055 5.498367 6.183606 6.976717 17 H 2.150051 2.666576 3.571385 4.693680 5.460241 18 H 3.486706 2.139746 1.092233 2.133484 2.429327 19 H 2.817249 2.109428 1.097942 2.178879 2.516236 20 Br 2.958199 2.025243 2.917766 3.484288 4.389662 21 H 2.098294 1.086695 2.140205 3.512610 4.290877 6 7 8 9 10 6 H 0.000000 7 H 1.770057 0.000000 8 C 3.991239 4.833668 0.000000 9 C 4.706154 5.788120 1.391330 0.000000 10 C 4.618610 5.744706 2.407919 1.389357 0.000000 11 C 3.775798 4.721754 2.770506 2.403005 1.392224 12 C 2.839285 3.492355 2.400994 2.780004 2.413653 13 H 2.631348 2.866365 3.384531 3.861737 3.390585 14 H 4.218864 5.102161 3.854048 3.386457 2.149710 15 H 5.511802 6.714292 3.391720 2.149722 1.083431 16 H 5.643422 6.781121 2.146294 1.083553 2.149746 17 H 4.567325 5.297284 1.084843 2.144312 3.387413 18 H 3.057621 2.509099 4.335618 5.628589 6.171574 19 H 2.532851 3.091286 3.291478 4.441648 5.084115 20 Br 4.006644 3.062750 4.100111 5.242939 5.492646 21 H 3.889495 3.857595 2.521908 3.906807 4.721156 11 12 13 14 15 11 C 0.000000 12 C 1.388940 0.000000 13 H 2.141904 1.082075 0.000000 14 H 1.083607 2.142198 2.459396 0.000000 15 H 2.151868 3.395227 4.283806 2.479404 0.000000 16 H 3.388534 3.863496 4.945152 4.286712 2.481293 17 H 3.855288 3.386119 4.284338 4.938800 4.283313 18 H 5.613018 4.319620 4.234338 6.374257 7.233806 19 H 4.795257 3.757740 4.037712 5.651954 6.082846 20 Br 4.698135 3.384582 3.060900 5.312515 6.529649 21 H 4.507149 3.383941 3.767182 5.469097 5.780521 16 17 18 19 20 16 H 0.000000 17 H 2.462999 0.000000 18 H 6.394679 4.253458 0.000000 19 H 5.106893 3.215087 1.753246 0.000000 20 Br 6.151879 4.354074 2.963986 3.863927 0.000000 21 H 4.567977 2.259144 2.425003 2.381369 2.478879 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5757717 0.5545973 0.5060166 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.1235532698 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.14D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.009305 0.001140 0.019325 Rot= 0.999993 -0.001791 -0.002924 0.001350 Ang= -0.42 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83363397 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001563736 0.002970331 -0.000523630 2 6 -0.002575986 -0.003010177 0.001204717 3 6 -0.000062115 0.002634737 0.002563275 4 6 0.000244446 -0.001975887 -0.002403636 5 1 0.000081791 -0.000059251 -0.000198371 6 1 0.000527444 0.000257065 -0.000276789 7 1 -0.000691973 -0.000489496 0.000088560 8 6 -0.000164413 0.000023929 0.000003965 9 6 0.000120311 -0.000035426 0.000256087 10 6 0.000139622 0.000190104 0.000026972 11 6 0.000040039 0.000113974 -0.000298137 12 6 -0.000096437 -0.000137546 0.000165797 13 1 0.000124437 0.000148017 0.000232171 14 1 -0.000010930 -0.000017937 -0.000046666 15 1 0.000004858 0.000005722 0.000012752 16 1 0.000016244 -0.000000315 0.000035083 17 1 -0.000063281 -0.000000730 -0.000015810 18 1 -0.002599323 -0.001256451 0.000425543 19 1 0.002631682 0.000997726 -0.001167552 20 35 0.000472785 -0.001162788 -0.002994623 21 1 0.000297064 0.000804398 0.002910291 ------------------------------------------------------------------- Cartesian Forces: Max 0.003010177 RMS 0.001202630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003482202 RMS 0.000937145 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 11 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00250 0.00296 0.01453 0.01839 0.02154 Eigenvalues --- 0.02196 0.02209 0.02224 0.02238 0.02300 Eigenvalues --- 0.02606 0.02768 0.03746 0.04907 0.05276 Eigenvalues --- 0.05654 0.05734 0.08678 0.10543 0.11462 Eigenvalues --- 0.12807 0.13780 0.15502 0.15849 0.15966 Eigenvalues --- 0.16000 0.16015 0.16185 0.16542 0.17848 Eigenvalues --- 0.21772 0.22058 0.22282 0.23135 0.23778 Eigenvalues --- 0.26023 0.29489 0.32394 0.33764 0.33983 Eigenvalues --- 0.34391 0.34593 0.34739 0.35100 0.35154 Eigenvalues --- 0.35548 0.35574 0.35588 0.35592 0.35945 Eigenvalues --- 0.37897 0.42658 0.42853 0.46673 0.47146 Eigenvalues --- 0.475921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.56440809D-04 EMin= 2.49884568D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02304404 RMS(Int)= 0.00038208 Iteration 2 RMS(Cart)= 0.00046193 RMS(Int)= 0.00008791 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00008791 Iteration 1 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84525 -0.00017 0.00000 0.00034 0.00034 2.84558 R2 2.64019 -0.00017 0.00000 -0.00014 -0.00014 2.64005 R3 2.64004 -0.00004 0.00000 0.00007 0.00007 2.64011 R4 2.89581 -0.00034 0.00000 -0.00012 -0.00012 2.89569 R5 3.82715 -0.00218 0.00000 -0.00613 -0.00613 3.82103 R6 2.05356 0.00046 0.00000 0.00034 0.00034 2.05389 R7 2.88533 -0.00003 0.00000 -0.00002 -0.00002 2.88532 R8 2.06402 0.00053 0.00000 0.00094 0.00094 2.06497 R9 2.07481 -0.00078 0.00000 -0.00110 -0.00110 2.07371 R10 2.06361 -0.00002 0.00000 -0.00006 -0.00006 2.06356 R11 2.06147 0.00033 0.00000 0.00011 0.00011 2.06158 R12 2.06368 -0.00047 0.00000 -0.00119 -0.00119 2.06249 R13 2.62923 -0.00014 0.00000 0.00001 0.00001 2.62924 R14 2.05006 0.00002 0.00000 -0.00015 -0.00015 2.04990 R15 2.62550 0.00027 0.00000 0.00008 0.00008 2.62559 R16 2.04762 -0.00002 0.00000 0.00002 0.00002 2.04763 R17 2.63092 -0.00012 0.00000 -0.00017 -0.00017 2.63075 R18 2.04739 -0.00001 0.00000 -0.00002 -0.00002 2.04736 R19 2.62472 0.00010 0.00000 0.00032 0.00032 2.62503 R20 2.04772 0.00001 0.00000 -0.00000 -0.00000 2.04772 R21 2.04483 0.00026 0.00000 0.00011 0.00011 2.04493 A1 2.05884 0.00059 0.00000 0.00155 0.00155 2.06039 A2 2.15591 -0.00084 0.00000 -0.00187 -0.00187 2.15404 A3 2.06774 0.00025 0.00000 0.00025 0.00025 2.06799 A4 2.03371 -0.00111 0.00000 -0.00352 -0.00374 2.02997 A5 1.97213 -0.00348 0.00000 -0.02960 -0.02960 1.94253 A6 1.86694 0.00323 0.00000 0.03304 0.03311 1.90005 A7 1.90970 0.00271 0.00000 0.00507 0.00477 1.91447 A8 1.89196 -0.00108 0.00000 -0.00119 -0.00135 1.89060 A9 1.76798 -0.00003 0.00000 -0.00129 -0.00105 1.76694 A10 2.04785 -0.00078 0.00000 0.00223 0.00203 2.04988 A11 1.88586 -0.00151 0.00000 -0.00555 -0.00581 1.88005 A12 1.84031 0.00194 0.00000 0.00324 0.00303 1.84334 A13 1.88395 0.00285 0.00000 0.03091 0.03097 1.91492 A14 1.94026 -0.00244 0.00000 -0.03267 -0.03259 1.90768 A15 1.85627 -0.00008 0.00000 0.00143 0.00169 1.85796 A16 1.91446 0.00022 0.00000 0.00082 0.00082 1.91528 A17 1.95165 0.00097 0.00000 0.00121 0.00121 1.95287 A18 1.94467 -0.00122 0.00000 -0.00280 -0.00280 1.94188 A19 1.88019 -0.00042 0.00000 -0.00182 -0.00182 1.87837 A20 1.87905 0.00040 0.00000 0.00209 0.00209 1.88114 A21 1.89124 0.00006 0.00000 0.00056 0.00056 1.89180 A22 2.11182 -0.00028 0.00000 -0.00040 -0.00040 2.11142 A23 2.08611 0.00018 0.00000 0.00025 0.00025 2.08636 A24 2.08525 0.00011 0.00000 0.00015 0.00015 2.08540 A25 2.09407 0.00014 0.00000 0.00026 0.00026 2.09433 A26 2.09023 -0.00010 0.00000 0.00000 0.00000 2.09023 A27 2.09884 -0.00004 0.00000 -0.00025 -0.00025 2.09859 A28 2.08592 0.00009 0.00000 0.00015 0.00015 2.08606 A29 2.09896 -0.00004 0.00000 -0.00018 -0.00018 2.09878 A30 2.09824 -0.00005 0.00000 0.00003 0.00003 2.09827 A31 2.10174 -0.00026 0.00000 -0.00035 -0.00035 2.10139 A32 2.09445 0.00008 0.00000 0.00002 0.00002 2.09447 A33 2.08697 0.00018 0.00000 0.00035 0.00035 2.08731 A34 2.10498 0.00007 0.00000 0.00008 0.00008 2.10506 A35 2.08930 -0.00018 0.00000 -0.00021 -0.00021 2.08909 A36 2.08856 0.00011 0.00000 0.00011 0.00011 2.08866 D1 1.73980 0.00028 0.00000 0.02248 0.02243 1.76223 D2 -2.30967 -0.00017 0.00000 -0.00198 -0.00174 -2.31140 D3 -0.37918 -0.00006 0.00000 0.00088 0.00069 -0.37848 D4 -1.36113 0.00029 0.00000 0.02450 0.02445 -1.33668 D5 0.87259 -0.00016 0.00000 0.00004 0.00029 0.87287 D6 2.80308 -0.00006 0.00000 0.00290 0.00271 2.80579 D7 -3.08765 0.00009 0.00000 0.00240 0.00241 -3.08525 D8 0.05648 0.00005 0.00000 0.00207 0.00207 0.05855 D9 0.01538 0.00006 0.00000 0.00043 0.00043 0.01581 D10 -3.12367 0.00002 0.00000 0.00010 0.00010 -3.12358 D11 3.08911 -0.00002 0.00000 -0.00228 -0.00228 3.08683 D12 -0.08095 0.00000 0.00000 -0.00310 -0.00310 -0.08405 D13 -0.01163 -0.00002 0.00000 -0.00028 -0.00028 -0.01190 D14 3.10150 -0.00000 0.00000 -0.00109 -0.00109 3.10040 D15 1.04719 -0.00315 0.00000 0.00000 0.00000 1.04719 D16 -3.10283 -0.00115 0.00000 0.03820 0.03815 -3.06467 D17 -1.12344 -0.00098 0.00000 0.03892 0.03894 -1.08450 D18 -1.21661 0.00020 0.00000 0.04028 0.04033 -1.17628 D19 0.91655 0.00221 0.00000 0.07849 0.07848 0.99504 D20 2.89594 0.00238 0.00000 0.07920 0.07927 2.97521 D21 -3.13028 -0.00053 0.00000 0.03994 0.03993 -3.09035 D22 -0.99711 0.00148 0.00000 0.07815 0.07808 -0.91903 D23 0.98228 0.00165 0.00000 0.07886 0.07887 1.06115 D24 3.10079 -0.00017 0.00000 0.01383 0.01384 3.11463 D25 -1.09763 0.00007 0.00000 0.01287 0.01288 -1.08475 D26 1.02186 -0.00004 0.00000 0.01246 0.01247 1.03433 D27 0.96664 0.00007 0.00000 -0.00558 -0.00574 0.96090 D28 3.05141 0.00030 0.00000 -0.00654 -0.00671 3.04471 D29 -1.11229 0.00019 0.00000 -0.00695 -0.00711 -1.11941 D30 -1.06290 -0.00018 0.00000 -0.00755 -0.00741 -1.07031 D31 1.02187 0.00006 0.00000 -0.00852 -0.00837 1.01350 D32 3.14135 -0.00005 0.00000 -0.00892 -0.00878 3.13257 D33 -0.00832 -0.00006 0.00000 0.00081 0.00081 -0.00751 D34 -3.13920 -0.00004 0.00000 -0.00057 -0.00057 -3.13978 D35 3.13074 -0.00002 0.00000 0.00115 0.00115 3.13189 D36 -0.00015 0.00000 0.00000 -0.00024 -0.00024 -0.00039 D37 -0.00275 0.00002 0.00000 -0.00220 -0.00220 -0.00495 D38 -3.13285 0.00002 0.00000 -0.00126 -0.00126 -3.13412 D39 3.12808 -0.00001 0.00000 -0.00081 -0.00081 3.12728 D40 -0.00202 -0.00000 0.00000 0.00013 0.00013 -0.00189 D41 0.00644 0.00002 0.00000 0.00237 0.00237 0.00881 D42 -3.12722 -0.00000 0.00000 0.00026 0.00026 -3.12696 D43 3.13655 0.00002 0.00000 0.00143 0.00143 3.13798 D44 0.00289 -0.00000 0.00000 -0.00068 -0.00068 0.00221 D45 0.00087 -0.00002 0.00000 -0.00113 -0.00113 -0.00026 D46 -3.11227 -0.00004 0.00000 -0.00031 -0.00031 -3.11258 D47 3.13456 0.00000 0.00000 0.00097 0.00097 3.13553 D48 0.02143 -0.00001 0.00000 0.00179 0.00179 0.02321 Item Value Threshold Converged? Maximum Force 0.002788 0.000450 NO RMS Force 0.000782 0.000300 NO Maximum Displacement 0.091236 0.001800 NO RMS Displacement 0.023097 0.001200 NO Predicted change in Energy=-4.960299D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006469 0.089216 -0.107160 2 6 0 0.085484 0.186748 1.392680 3 6 0 1.371195 -0.349951 2.030608 4 6 0 2.688594 0.297954 1.611168 5 1 0 3.515236 -0.159143 2.159036 6 1 0 2.885515 0.166655 0.546210 7 1 0 2.692299 1.366618 1.832862 8 6 0 -0.766542 -0.948298 -0.652700 9 6 0 -0.838873 -1.135617 -2.029470 10 6 0 -0.156186 -0.278683 -2.883894 11 6 0 0.592385 0.767599 -2.351948 12 6 0 0.667144 0.950356 -0.976945 13 1 0 1.230289 1.783429 -0.577109 14 1 0 1.116853 1.448740 -3.011629 15 1 0 -0.215213 -0.416533 -3.956884 16 1 0 -1.435720 -1.945733 -2.431452 17 1 0 -1.310160 -1.616749 0.006361 18 1 0 1.256864 -0.284028 3.115342 19 1 0 1.398587 -1.419207 1.785372 20 35 0 -0.252959 2.076294 2.027945 21 1 0 -0.758765 -0.338640 1.831434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505818 0.000000 3 C 2.580868 1.532335 0.000000 4 C 3.203059 2.614630 1.526844 0.000000 5 H 4.195204 3.531309 2.156343 1.091986 0.000000 6 H 2.965883 2.925251 2.182541 1.090941 1.761788 7 H 3.560729 2.895054 2.175092 1.091423 1.763962 8 C 1.397054 2.489550 3.482540 4.314651 5.182880 9 C 2.426600 3.783410 4.688913 5.268054 6.120077 10 C 2.804999 4.308609 5.146873 5.350782 6.238972 11 C 2.420311 3.823163 4.589364 4.507876 5.454437 12 C 1.397084 2.556667 3.351397 3.348167 4.379155 13 H 2.149600 2.782092 3.372144 3.020239 4.059687 14 H 3.397956 4.696199 5.359491 5.016467 5.922272 15 H 3.888410 5.391865 6.194448 6.320269 7.168471 16 H 3.403838 4.635248 5.507747 6.195715 6.984014 17 H 2.150073 2.668765 3.590546 4.715032 5.481156 18 H 3.481356 2.135726 1.092733 2.156639 2.455680 19 H 2.798428 2.111289 1.097361 2.154788 2.491504 20 Br 2.927099 2.022001 2.919682 3.462503 4.383339 21 H 2.123006 1.086873 2.139281 3.512556 4.290294 6 7 8 9 10 6 H 0.000000 7 H 1.769948 0.000000 8 C 4.002253 4.847725 0.000000 9 C 4.711805 5.800686 1.391336 0.000000 10 C 4.606070 5.750536 2.408141 1.389401 0.000000 11 C 3.744182 4.720286 2.770998 2.403065 1.392132 12 C 2.802742 3.488487 2.401140 2.779780 2.413475 13 H 2.572076 2.849415 3.384580 3.861555 3.390557 14 H 4.174941 5.094887 3.854545 3.386503 2.149636 15 H 5.498407 6.719703 3.391809 2.149641 1.083418 16 H 5.657008 6.796807 2.146307 1.083561 2.149643 17 H 4.590823 5.315662 1.084762 2.144343 3.387572 18 H 3.075070 2.535716 4.328229 5.620179 6.163406 19 H 2.502286 3.071932 3.294501 4.431666 5.051748 20 Br 3.961348 3.035826 4.074038 5.207906 5.448068 21 H 3.897165 3.849382 2.557863 3.943116 4.754052 11 12 13 14 15 11 C 0.000000 12 C 1.389108 0.000000 13 H 2.142168 1.082133 0.000000 14 H 1.083605 2.142561 2.460035 0.000000 15 H 2.151791 3.395140 4.283945 2.479345 0.000000 16 H 3.388466 3.863284 4.944982 4.286570 2.480934 17 H 3.855699 3.386244 4.284335 4.939218 4.283309 18 H 5.607023 4.314891 4.231935 6.368820 7.225023 19 H 4.748631 3.712174 3.983280 5.596045 6.048406 20 Br 4.648737 3.338216 3.011993 5.259992 6.483347 21 H 4.533217 3.403192 3.776319 5.492534 5.814305 16 17 18 19 20 16 H 0.000000 17 H 2.463113 0.000000 18 H 6.385781 4.246354 0.000000 19 H 5.108046 3.246723 1.754292 0.000000 20 Br 6.120609 4.340857 3.005514 3.873625 0.000000 21 H 4.605781 2.295319 2.390431 2.413279 2.475149 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5716492 0.5618678 0.5124395 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 748.2857561821 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.12D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.000305 -0.002408 -0.020858 Rot= 0.999993 0.003057 0.000981 0.002039 Ang= 0.44 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83413353 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024941 -0.000042437 0.000034285 2 6 -0.000009190 -0.000006454 0.000145845 3 6 0.000040902 -0.000037139 -0.000069974 4 6 -0.000071275 0.000039607 0.000069244 5 1 -0.000008868 -0.000003717 0.000015363 6 1 -0.000030563 0.000020831 -0.000015075 7 1 0.000047773 0.000009306 -0.000020022 8 6 -0.000025998 0.000062230 -0.000051833 9 6 0.000098419 -0.000086699 0.000082159 10 6 -0.000111059 0.000120425 -0.000024634 11 6 0.000175106 -0.000107058 0.000048621 12 6 -0.000072519 0.000014050 -0.000044073 13 1 -0.000005504 0.000035165 0.000014711 14 1 -0.000023127 0.000019765 0.000004319 15 1 -0.000007246 0.000014929 -0.000005053 16 1 -0.000002706 0.000008253 0.000019374 17 1 -0.000030210 -0.000014702 0.000031781 18 1 -0.000049603 -0.000065444 -0.000020323 19 1 0.000057637 0.000011808 -0.000075661 20 35 0.000039217 -0.000055374 -0.000173013 21 1 -0.000036125 0.000062655 0.000033957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175106 RMS 0.000059386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145854 RMS 0.000043107 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 11 out of 61 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= -5.00D-04 DEPred=-4.96D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 1.4733D+00 5.7790D-01 Trust test= 1.01D+00 RLast= 1.93D-01 DXMaxT set to 8.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00250 0.00295 0.01470 0.01840 0.02154 Eigenvalues --- 0.02196 0.02209 0.02224 0.02238 0.02302 Eigenvalues --- 0.02608 0.02769 0.03747 0.04863 0.05307 Eigenvalues --- 0.05651 0.05738 0.08700 0.10572 0.11475 Eigenvalues --- 0.12751 0.13782 0.15520 0.15844 0.15967 Eigenvalues --- 0.15999 0.16015 0.16205 0.16545 0.17628 Eigenvalues --- 0.21767 0.22055 0.22277 0.23156 0.23775 Eigenvalues --- 0.25990 0.29495 0.32392 0.33729 0.33985 Eigenvalues --- 0.34397 0.34592 0.34739 0.35098 0.35156 Eigenvalues --- 0.35548 0.35574 0.35588 0.35592 0.35938 Eigenvalues --- 0.37902 0.42659 0.42844 0.46673 0.47142 Eigenvalues --- 0.475931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.47854016D-06 EMin= 2.50130796D-03 Quartic linear search produced a step of 0.04268. Iteration 1 RMS(Cart)= 0.00151707 RMS(Int)= 0.00000432 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000398 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000398 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84558 -0.00011 0.00001 -0.00028 -0.00027 2.84531 R2 2.64005 -0.00005 -0.00001 -0.00007 -0.00007 2.63998 R3 2.64011 -0.00001 0.00000 -0.00005 -0.00005 2.64005 R4 2.89569 -0.00005 -0.00000 -0.00007 -0.00007 2.89562 R5 3.82103 -0.00011 -0.00026 0.00008 -0.00018 3.82085 R6 2.05389 0.00001 0.00001 -0.00004 -0.00002 2.05387 R7 2.88532 -0.00004 -0.00000 -0.00017 -0.00017 2.88515 R8 2.06497 -0.00002 0.00004 -0.00016 -0.00012 2.06484 R9 2.07371 0.00001 -0.00005 0.00012 0.00007 2.07379 R10 2.06356 0.00000 -0.00000 0.00000 0.00000 2.06356 R11 2.06158 0.00001 0.00000 -0.00000 0.00000 2.06158 R12 2.06249 0.00001 -0.00005 0.00006 0.00001 2.06250 R13 2.62924 -0.00006 0.00000 -0.00016 -0.00016 2.62909 R14 2.04990 0.00004 -0.00001 0.00012 0.00011 2.05001 R15 2.62559 0.00006 0.00000 0.00015 0.00015 2.62574 R16 2.04763 -0.00001 0.00000 -0.00003 -0.00003 2.04760 R17 2.63075 -0.00000 -0.00001 -0.00006 -0.00007 2.63068 R18 2.04736 0.00000 -0.00000 0.00001 0.00001 2.04737 R19 2.62503 -0.00006 0.00001 -0.00007 -0.00006 2.62497 R20 2.04772 -0.00000 -0.00000 -0.00000 -0.00000 2.04772 R21 2.04493 0.00003 0.00000 0.00003 0.00003 2.04497 A1 2.06039 0.00001 0.00007 -0.00014 -0.00008 2.06031 A2 2.15404 -0.00005 -0.00008 0.00005 -0.00003 2.15401 A3 2.06799 0.00004 0.00001 0.00011 0.00012 2.06811 A4 2.02997 -0.00011 -0.00016 -0.00048 -0.00065 2.02932 A5 1.94253 -0.00012 -0.00126 -0.00033 -0.00160 1.94094 A6 1.90005 0.00004 0.00141 -0.00024 0.00118 1.90123 A7 1.91447 0.00015 0.00020 -0.00001 0.00018 1.91466 A8 1.89060 0.00006 -0.00006 0.00107 0.00100 1.89161 A9 1.76694 0.00001 -0.00004 0.00012 0.00009 1.76702 A10 2.04988 -0.00006 0.00009 -0.00012 -0.00004 2.04984 A11 1.88005 0.00001 -0.00025 0.00079 0.00053 1.88058 A12 1.84334 0.00003 0.00013 -0.00065 -0.00053 1.84282 A13 1.91492 0.00003 0.00132 -0.00020 0.00113 1.91605 A14 1.90768 0.00000 -0.00139 0.00014 -0.00124 1.90643 A15 1.85796 -0.00000 0.00007 0.00003 0.00012 1.85808 A16 1.91528 -0.00002 0.00004 -0.00027 -0.00024 1.91504 A17 1.95287 -0.00004 0.00005 -0.00048 -0.00043 1.95244 A18 1.94188 0.00008 -0.00012 0.00085 0.00074 1.94261 A19 1.87837 0.00003 -0.00008 0.00019 0.00012 1.87848 A20 1.88114 -0.00002 0.00009 -0.00008 0.00001 1.88115 A21 1.89180 -0.00003 0.00002 -0.00022 -0.00020 1.89160 A22 2.11142 -0.00003 -0.00002 -0.00010 -0.00011 2.11131 A23 2.08636 0.00001 0.00001 -0.00005 -0.00004 2.08633 A24 2.08540 0.00002 0.00001 0.00015 0.00015 2.08555 A25 2.09433 0.00001 0.00001 0.00004 0.00005 2.09438 A26 2.09023 -0.00002 0.00000 -0.00007 -0.00007 2.09017 A27 2.09859 0.00001 -0.00001 0.00002 0.00000 2.09859 A28 2.08606 -0.00000 0.00001 0.00000 0.00001 2.08607 A29 2.09878 0.00001 -0.00001 0.00000 -0.00001 2.09878 A30 2.09827 -0.00001 0.00000 0.00000 0.00000 2.09828 A31 2.10139 -0.00002 -0.00002 -0.00005 -0.00007 2.10133 A32 2.09447 0.00002 0.00000 0.00008 0.00008 2.09455 A33 2.08731 0.00000 0.00001 -0.00005 -0.00003 2.08728 A34 2.10506 0.00000 0.00000 0.00000 0.00001 2.10507 A35 2.08909 -0.00001 -0.00001 -0.00000 -0.00001 2.08908 A36 2.08866 0.00000 0.00000 -0.00000 0.00000 2.08867 D1 1.76223 0.00001 0.00096 -0.00096 -0.00000 1.76222 D2 -2.31140 0.00001 -0.00007 -0.00168 -0.00174 -2.31315 D3 -0.37848 -0.00002 0.00003 -0.00184 -0.00181 -0.38030 D4 -1.33668 0.00000 0.00104 -0.00123 -0.00019 -1.33687 D5 0.87287 0.00001 0.00001 -0.00195 -0.00193 0.87094 D6 2.80579 -0.00003 0.00012 -0.00211 -0.00200 2.80379 D7 -3.08525 0.00000 0.00010 0.00004 0.00015 -3.08510 D8 0.05855 0.00000 0.00009 -0.00001 0.00008 0.05863 D9 0.01581 0.00001 0.00002 0.00030 0.00032 0.01613 D10 -3.12358 0.00000 0.00000 0.00025 0.00025 -3.12333 D11 3.08683 -0.00001 -0.00010 -0.00035 -0.00045 3.08638 D12 -0.08405 -0.00001 -0.00013 -0.00041 -0.00054 -0.08459 D13 -0.01190 -0.00001 -0.00001 -0.00062 -0.00063 -0.01253 D14 3.10040 -0.00001 -0.00005 -0.00067 -0.00072 3.09968 D15 1.04719 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -3.06467 0.00000 0.00163 0.00032 0.00194 -3.06273 D17 -1.08450 0.00002 0.00166 0.00040 0.00207 -1.08243 D18 -1.17628 0.00013 0.00172 0.00087 0.00259 -1.17369 D19 0.99504 0.00013 0.00335 0.00119 0.00454 0.99957 D20 2.97521 0.00014 0.00338 0.00128 0.00466 2.97987 D21 -3.09035 0.00002 0.00170 0.00020 0.00190 -3.08844 D22 -0.91903 0.00002 0.00333 0.00052 0.00385 -0.91518 D23 1.06115 0.00004 0.00337 0.00060 0.00397 1.06512 D24 3.11463 0.00000 0.00059 0.00196 0.00255 3.11718 D25 -1.08475 0.00000 0.00055 0.00171 0.00226 -1.08248 D26 1.03433 -0.00000 0.00053 0.00170 0.00223 1.03656 D27 0.96090 0.00002 -0.00025 0.00114 0.00088 0.96178 D28 3.04471 0.00002 -0.00029 0.00089 0.00060 3.04530 D29 -1.11941 0.00001 -0.00030 0.00087 0.00056 -1.11884 D30 -1.07031 0.00000 -0.00032 0.00113 0.00082 -1.06949 D31 1.01350 0.00000 -0.00036 0.00088 0.00053 1.01403 D32 3.13257 -0.00001 -0.00037 0.00086 0.00050 3.13307 D33 -0.00751 -0.00003 0.00003 -0.00095 -0.00092 -0.00842 D34 -3.13978 0.00001 -0.00002 0.00038 0.00036 -3.13942 D35 3.13189 -0.00003 0.00005 -0.00090 -0.00085 3.13104 D36 -0.00039 0.00001 -0.00001 0.00044 0.00043 0.00004 D37 -0.00495 0.00005 -0.00009 0.00190 0.00180 -0.00315 D38 -3.13412 0.00003 -0.00005 0.00105 0.00099 -3.13312 D39 3.12728 0.00002 -0.00003 0.00056 0.00052 3.12780 D40 -0.00189 -0.00001 0.00001 -0.00029 -0.00029 -0.00218 D41 0.00881 -0.00006 0.00010 -0.00222 -0.00212 0.00669 D42 -3.12696 -0.00000 0.00001 0.00004 0.00005 -3.12691 D43 3.13798 -0.00003 0.00006 -0.00137 -0.00131 3.13667 D44 0.00221 0.00002 -0.00003 0.00089 0.00086 0.00307 D45 -0.00026 0.00004 -0.00005 0.00159 0.00154 0.00128 D46 -3.11258 0.00004 -0.00001 0.00165 0.00163 -3.11094 D47 3.13553 -0.00002 0.00004 -0.00066 -0.00062 3.13491 D48 0.02321 -0.00002 0.00008 -0.00061 -0.00053 0.02269 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.006170 0.001800 NO RMS Displacement 0.001518 0.001200 NO Predicted change in Energy=-1.596713D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006525 0.088984 -0.106687 2 6 0 0.084914 0.186667 1.393031 3 6 0 1.370836 -0.349956 2.030505 4 6 0 2.687924 0.298208 1.610816 5 1 0 3.514908 -0.160786 2.156581 6 1 0 2.883050 0.168852 0.545289 7 1 0 2.693121 1.366467 1.834448 8 6 0 -0.766220 -0.948736 -0.652264 9 6 0 -0.837889 -1.136256 -2.028957 10 6 0 -0.155802 -0.278676 -2.883343 11 6 0 0.593247 0.767143 -2.351249 12 6 0 0.667038 0.950313 -0.976281 13 1 0 1.229327 1.783925 -0.576315 14 1 0 1.117211 1.448813 -3.010783 15 1 0 -0.215105 -0.416183 -3.956367 16 1 0 -1.434714 -1.946320 -2.431035 17 1 0 -1.309966 -1.617159 0.006815 18 1 0 1.256535 -0.286335 3.115315 19 1 0 1.398908 -1.418698 1.782939 20 35 0 -0.251298 2.077723 2.024680 21 1 0 -0.759941 -0.336963 1.832687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505675 0.000000 3 C 2.580190 1.532297 0.000000 4 C 3.202132 2.614486 1.526754 0.000000 5 H 4.193478 3.531090 2.156090 1.091988 0.000000 6 H 2.963292 2.923791 2.182159 1.090942 1.761865 7 H 3.562030 2.896467 2.175542 1.091428 1.763974 8 C 1.397016 2.489337 3.481780 4.313642 5.180592 9 C 2.426417 3.783080 4.687853 5.266592 6.116953 10 C 2.804866 4.308348 5.146028 5.349489 6.236092 11 C 2.420265 3.822955 4.588281 4.506166 5.451393 12 C 1.397057 2.556494 3.350641 3.346983 4.377183 13 H 2.149583 2.781949 3.371793 3.019670 4.058880 14 H 3.397895 4.695980 5.358590 5.014999 5.919579 15 H 3.888282 5.391614 6.193725 6.319135 7.165638 16 H 3.403642 4.634909 5.506799 6.194402 6.980911 17 H 2.150061 2.668534 3.589961 4.714295 5.479227 18 H 3.481017 2.136045 1.092669 2.157332 2.456661 19 H 2.796254 2.110879 1.097400 2.153824 2.489861 20 Br 2.925359 2.021907 2.919756 3.460778 4.383221 21 H 2.123733 1.086860 2.139979 3.512897 4.290720 6 7 8 9 10 6 H 0.000000 7 H 1.769826 0.000000 8 C 4.000039 4.848808 0.000000 9 C 4.709081 5.801513 1.391253 0.000000 10 C 4.603306 5.751557 2.408174 1.389482 0.000000 11 C 3.740466 4.721093 2.771090 2.403113 1.392097 12 C 2.799387 3.489755 2.401167 2.779695 2.413372 13 H 2.569291 2.851095 3.384584 3.861477 3.390469 14 H 4.171587 5.095737 3.854630 3.386589 2.149657 15 H 5.495975 6.720800 3.391820 2.149716 1.083424 16 H 5.654693 6.797641 2.146180 1.083545 2.149706 17 H 4.589246 5.316669 1.084820 2.144410 3.387720 18 H 3.075350 2.536957 4.327235 5.618942 6.162682 19 H 2.500955 3.071609 3.292242 4.428723 5.048857 20 Br 3.956832 3.035074 4.073159 5.206316 5.445220 21 H 3.896746 3.850365 2.559158 3.944267 4.754926 11 12 13 14 15 11 C 0.000000 12 C 1.389077 0.000000 13 H 2.142156 1.082151 0.000000 14 H 1.083605 2.142512 2.459981 0.000000 15 H 2.151766 3.395056 4.283878 2.479397 0.000000 16 H 3.388491 3.863179 4.944879 4.286649 2.481009 17 H 3.855850 3.386286 4.284323 4.939360 4.283443 18 H 5.606522 4.314853 4.232594 6.368613 7.224353 19 H 4.745366 3.709602 3.981411 5.593009 6.045636 20 Br 4.645388 3.334690 3.007282 5.255876 6.480263 21 H 4.533816 3.403476 3.776062 5.492896 5.815176 16 17 18 19 20 16 H 0.000000 17 H 2.463133 0.000000 18 H 6.384385 4.245090 0.000000 19 H 5.105426 3.245304 1.754350 0.000000 20 Br 6.119379 4.341049 3.008623 3.873833 0.000000 21 H 4.607025 2.296789 2.390370 2.415213 2.475133 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5717734 0.5623336 0.5128777 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 748.4472410766 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.12D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.000615 0.000461 -0.001110 Rot= 1.000000 0.000284 0.000061 0.000246 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83413510 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071950 -0.000139640 0.000002962 2 6 0.000116756 0.000277517 0.000122999 3 6 -0.000031672 -0.000207608 -0.000202529 4 6 -0.000016397 0.000090194 0.000108283 5 1 0.000003317 0.000004546 0.000006311 6 1 -0.000002922 0.000009522 0.000001557 7 1 0.000010207 -0.000004336 -0.000002213 8 6 0.000022981 0.000008680 -0.000010653 9 6 -0.000004258 0.000008815 -0.000017525 10 6 -0.000017287 -0.000030259 -0.000006523 11 6 0.000002639 0.000015139 0.000034043 12 6 0.000003418 -0.000011985 -0.000036589 13 1 0.000005117 0.000000828 0.000003711 14 1 -0.000002112 -0.000000782 0.000000062 15 1 0.000003897 0.000001604 0.000000216 16 1 -0.000003424 -0.000000740 0.000003608 17 1 -0.000001635 -0.000005462 0.000000439 18 1 -0.000013121 -0.000001113 0.000009037 19 1 0.000007852 -0.000008451 0.000001318 20 35 -0.000003901 -0.000005987 -0.000004339 21 1 -0.000007503 -0.000000483 -0.000014173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277517 RMS 0.000061993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145327 RMS 0.000025549 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 11 out of 61 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= -1.57D-06 DEPred=-1.60D-06 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-02 DXNew= 1.4733D+00 3.7396D-02 Trust test= 9.84D-01 RLast= 1.25D-02 DXMaxT set to 8.76D-01 ITU= 1 1 0 Eigenvalues --- 0.00247 0.00295 0.01506 0.01840 0.02157 Eigenvalues --- 0.02196 0.02210 0.02227 0.02242 0.02314 Eigenvalues --- 0.02600 0.02791 0.03734 0.04868 0.05327 Eigenvalues --- 0.05642 0.05767 0.08700 0.10563 0.11343 Eigenvalues --- 0.12654 0.13779 0.15464 0.15849 0.15970 Eigenvalues --- 0.15998 0.16015 0.16199 0.16517 0.17479 Eigenvalues --- 0.21771 0.22073 0.22311 0.23170 0.23853 Eigenvalues --- 0.25999 0.29538 0.32337 0.33968 0.34049 Eigenvalues --- 0.34406 0.34593 0.34797 0.35110 0.35220 Eigenvalues --- 0.35535 0.35573 0.35584 0.35594 0.35974 Eigenvalues --- 0.37833 0.42671 0.42872 0.46685 0.47202 Eigenvalues --- 0.475341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.15928791D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04431 -0.04431 Iteration 1 RMS(Cart)= 0.00055299 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84531 0.00004 -0.00001 0.00015 0.00014 2.84545 R2 2.63998 0.00000 -0.00000 -0.00000 -0.00001 2.63997 R3 2.64005 0.00000 -0.00000 0.00001 0.00001 2.64006 R4 2.89562 -0.00003 -0.00000 -0.00006 -0.00006 2.89556 R5 3.82085 -0.00001 -0.00001 -0.00013 -0.00014 3.82071 R6 2.05387 0.00000 -0.00000 0.00001 0.00000 2.05387 R7 2.88515 0.00001 -0.00001 0.00003 0.00002 2.88517 R8 2.06484 0.00001 -0.00001 0.00003 0.00003 2.06487 R9 2.07379 0.00001 0.00000 0.00001 0.00001 2.07380 R10 2.06356 0.00000 0.00000 0.00001 0.00001 2.06357 R11 2.06158 -0.00000 0.00000 -0.00001 -0.00001 2.06157 R12 2.06250 -0.00000 0.00000 -0.00001 -0.00001 2.06249 R13 2.62909 0.00000 -0.00001 0.00002 0.00002 2.62910 R14 2.05001 0.00000 0.00000 0.00001 0.00001 2.05003 R15 2.62574 -0.00002 0.00001 -0.00005 -0.00004 2.62570 R16 2.04760 0.00000 -0.00000 0.00000 0.00000 2.04761 R17 2.63068 0.00002 -0.00000 0.00005 0.00005 2.63073 R18 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R19 2.62497 -0.00002 -0.00000 -0.00004 -0.00004 2.62494 R20 2.04772 -0.00000 -0.00000 -0.00000 -0.00000 2.04771 R21 2.04497 0.00000 0.00000 0.00001 0.00001 2.04498 A1 2.06031 -0.00001 -0.00000 -0.00002 -0.00003 2.06029 A2 2.15401 0.00002 -0.00000 0.00008 0.00007 2.15408 A3 2.06811 -0.00002 0.00001 -0.00006 -0.00005 2.06806 A4 2.02932 -0.00002 -0.00003 -0.00016 -0.00019 2.02913 A5 1.94094 0.00006 -0.00007 0.00013 0.00006 1.94100 A6 1.90123 -0.00006 0.00005 -0.00015 -0.00010 1.90113 A7 1.91466 0.00002 0.00001 0.00015 0.00016 1.91482 A8 1.89161 0.00001 0.00004 0.00003 0.00007 1.89168 A9 1.76702 -0.00000 0.00000 0.00002 0.00002 1.76704 A10 2.04984 0.00001 -0.00000 0.00002 0.00001 2.04985 A11 1.88058 -0.00001 0.00002 -0.00008 -0.00006 1.88052 A12 1.84282 0.00000 -0.00002 0.00007 0.00005 1.84287 A13 1.91605 -0.00005 0.00005 0.00004 0.00009 1.91614 A14 1.90643 0.00004 -0.00006 -0.00004 -0.00010 1.90634 A15 1.85808 -0.00000 0.00001 -0.00001 -0.00000 1.85808 A16 1.91504 0.00000 -0.00001 0.00003 0.00002 1.91506 A17 1.95244 0.00000 -0.00002 0.00005 0.00003 1.95247 A18 1.94261 0.00001 0.00003 -0.00002 0.00002 1.94263 A19 1.87848 0.00000 0.00001 0.00005 0.00005 1.87853 A20 1.88115 -0.00001 0.00000 -0.00005 -0.00005 1.88109 A21 1.89160 -0.00001 -0.00001 -0.00006 -0.00007 1.89153 A22 2.11131 0.00002 -0.00000 0.00007 0.00006 2.11137 A23 2.08633 -0.00001 -0.00000 -0.00001 -0.00001 2.08631 A24 2.08555 -0.00001 0.00001 -0.00006 -0.00005 2.08550 A25 2.09438 -0.00001 0.00000 -0.00002 -0.00002 2.09435 A26 2.09017 -0.00000 -0.00000 -0.00000 -0.00001 2.09016 A27 2.09859 0.00001 0.00000 0.00003 0.00003 2.09862 A28 2.08607 -0.00001 0.00000 -0.00003 -0.00003 2.08604 A29 2.09878 0.00001 -0.00000 0.00003 0.00002 2.09880 A30 2.09828 0.00000 0.00000 0.00001 0.00001 2.09828 A31 2.10133 0.00001 -0.00000 0.00004 0.00004 2.10137 A32 2.09455 -0.00001 0.00000 -0.00003 -0.00003 2.09452 A33 2.08728 -0.00000 -0.00000 -0.00001 -0.00001 2.08727 A34 2.10507 0.00000 0.00000 0.00000 0.00000 2.10507 A35 2.08908 -0.00000 -0.00000 -0.00003 -0.00003 2.08905 A36 2.08867 0.00000 0.00000 0.00003 0.00003 2.08869 D1 1.76222 -0.00004 -0.00000 -0.00088 -0.00088 1.76135 D2 -2.31315 0.00002 -0.00008 -0.00068 -0.00075 -2.31390 D3 -0.38030 0.00001 -0.00008 -0.00067 -0.00075 -0.38105 D4 -1.33687 -0.00004 -0.00001 -0.00072 -0.00072 -1.33759 D5 0.87094 0.00002 -0.00009 -0.00052 -0.00060 0.87034 D6 2.80379 0.00001 -0.00009 -0.00051 -0.00060 2.80319 D7 -3.08510 -0.00000 0.00001 -0.00007 -0.00007 -3.08517 D8 0.05863 -0.00000 0.00000 0.00000 0.00000 0.05863 D9 0.01613 -0.00000 0.00001 -0.00022 -0.00021 0.01592 D10 -3.12333 -0.00000 0.00001 -0.00015 -0.00014 -3.12346 D11 3.08638 0.00000 -0.00002 0.00007 0.00005 3.08643 D12 -0.08459 0.00000 -0.00002 0.00000 -0.00002 -0.08461 D13 -0.01253 0.00000 -0.00003 0.00023 0.00020 -0.01233 D14 3.09968 0.00000 -0.00003 0.00016 0.00013 3.09982 D15 1.04720 0.00015 0.00000 0.00000 0.00000 1.04720 D16 -3.06273 0.00008 0.00009 -0.00000 0.00008 -3.06264 D17 -1.08243 0.00008 0.00009 -0.00001 0.00008 -1.08235 D18 -1.17369 0.00007 0.00011 -0.00019 -0.00007 -1.17376 D19 0.99957 0.00000 0.00020 -0.00019 0.00001 0.99958 D20 2.97987 -0.00000 0.00021 -0.00020 0.00000 2.97988 D21 -3.08844 0.00006 0.00008 -0.00029 -0.00021 -3.08865 D22 -0.91518 -0.00001 0.00017 -0.00030 -0.00012 -0.91531 D23 1.06512 -0.00001 0.00018 -0.00031 -0.00013 1.06499 D24 3.11718 -0.00003 0.00011 0.00018 0.00030 3.11748 D25 -1.08248 -0.00003 0.00010 0.00029 0.00039 -1.08209 D26 1.03656 -0.00003 0.00010 0.00025 0.00034 1.03690 D27 0.96178 0.00001 0.00004 0.00025 0.00029 0.96207 D28 3.04530 0.00002 0.00003 0.00036 0.00038 3.04569 D29 -1.11884 0.00002 0.00002 0.00031 0.00033 -1.11851 D30 -1.06949 0.00001 0.00004 0.00026 0.00030 -1.06919 D31 1.01403 0.00002 0.00002 0.00037 0.00039 1.01442 D32 3.13307 0.00002 0.00002 0.00032 0.00034 3.13341 D33 -0.00842 0.00000 -0.00004 0.00017 0.00013 -0.00829 D34 -3.13942 0.00000 0.00002 0.00008 0.00009 -3.13932 D35 3.13104 0.00000 -0.00004 0.00010 0.00006 3.13110 D36 0.00004 -0.00000 0.00002 0.00001 0.00002 0.00006 D37 -0.00315 -0.00000 0.00008 -0.00013 -0.00005 -0.00320 D38 -3.13312 -0.00000 0.00004 -0.00010 -0.00005 -3.13318 D39 3.12780 -0.00000 0.00002 -0.00003 -0.00001 3.12779 D40 -0.00218 -0.00000 -0.00001 -0.00000 -0.00002 -0.00220 D41 0.00669 0.00000 -0.00009 0.00014 0.00004 0.00673 D42 -3.12691 0.00000 0.00000 0.00001 0.00001 -3.12690 D43 3.13667 0.00000 -0.00006 0.00011 0.00005 3.13672 D44 0.00307 0.00000 0.00004 -0.00002 0.00002 0.00309 D45 0.00128 -0.00000 0.00007 -0.00019 -0.00012 0.00116 D46 -3.11094 -0.00000 0.00007 -0.00012 -0.00005 -3.11099 D47 3.13491 -0.00000 -0.00003 -0.00006 -0.00009 3.13482 D48 0.02269 -0.00000 -0.00002 0.00000 -0.00002 0.02267 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001928 0.001800 NO RMS Displacement 0.000553 0.001200 YES Predicted change in Energy=-2.615213D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006535 0.089308 -0.106645 2 6 0 0.084818 0.187124 1.393143 3 6 0 1.370567 -0.349955 2.030506 4 6 0 2.687885 0.297693 1.610695 5 1 0 3.514780 -0.161806 2.156180 6 1 0 2.882715 0.168593 0.545090 7 1 0 2.693665 1.365884 1.834606 8 6 0 -0.765693 -0.948840 -0.652148 9 6 0 -0.837371 -1.136527 -2.028827 10 6 0 -0.155680 -0.278754 -2.883301 11 6 0 0.592927 0.767451 -2.351281 12 6 0 0.666710 0.950777 -0.976354 13 1 0 1.228683 1.784647 -0.576461 14 1 0 1.116575 1.449286 -3.010893 15 1 0 -0.214920 -0.416381 -3.956313 16 1 0 -1.433867 -1.946896 -2.430783 17 1 0 -1.309107 -1.617486 0.006991 18 1 0 1.256291 -0.286314 3.115333 19 1 0 1.398303 -1.418709 1.782925 20 35 0 -0.250956 2.078217 2.024672 21 1 0 -0.760232 -0.336286 1.832691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505748 0.000000 3 C 2.580073 1.532265 0.000000 4 C 3.201966 2.614481 1.526767 0.000000 5 H 4.193220 3.531093 2.156118 1.091993 0.000000 6 H 2.962906 2.923656 2.182188 1.090935 1.761897 7 H 3.562188 2.896626 2.175561 1.091422 1.763938 8 C 1.397013 2.489377 3.481222 4.312946 5.179631 9 C 2.426467 3.783168 4.687416 5.265979 6.116010 10 C 2.804913 4.308463 5.145873 5.349220 6.235569 11 C 2.420253 3.823044 4.588397 4.506304 5.451418 12 C 1.397062 2.556615 3.350899 3.347310 4.377455 13 H 2.149574 2.782058 3.372379 3.020589 4.059834 14 H 3.397878 4.696073 5.358870 5.015401 5.919936 15 H 3.888328 5.391729 6.193561 6.318842 7.165057 16 H 3.403677 4.634960 5.506194 6.193590 6.979676 17 H 2.150058 2.668532 3.589137 4.713356 5.477947 18 H 3.480943 2.135985 1.092684 2.157421 2.456878 19 H 2.796098 2.110894 1.097407 2.153769 2.489699 20 Br 2.925408 2.021832 2.919827 3.460987 4.383579 21 H 2.123726 1.086863 2.140005 3.512937 4.290783 6 7 8 9 10 6 H 0.000000 7 H 1.769774 0.000000 8 C 3.999115 4.848613 0.000000 9 C 4.708229 5.801412 1.391261 0.000000 10 C 4.602806 5.751717 2.408148 1.389461 0.000000 11 C 3.740418 4.721533 2.771021 2.403093 1.392121 12 C 2.799514 3.490323 2.401132 2.779711 2.413404 13 H 2.570084 2.852153 3.384556 3.861502 3.390515 14 H 4.171862 5.096373 3.854558 3.386559 2.149659 15 H 5.495468 6.720944 3.391810 2.149711 1.083423 16 H 5.653670 6.797394 2.146186 1.083547 2.149705 17 H 4.588137 5.316282 1.084827 2.144391 3.387682 18 H 3.075443 2.536940 4.326809 5.618600 6.162575 19 H 2.501048 3.071578 3.291389 4.428015 5.048567 20 Br 3.956732 3.035512 4.073499 5.206660 5.445419 21 H 3.896650 3.850557 2.559234 3.944319 4.754932 11 12 13 14 15 11 C 0.000000 12 C 1.389057 0.000000 13 H 2.142162 1.082158 0.000000 14 H 1.083602 2.142484 2.459978 0.000000 15 H 2.151791 3.395078 4.283914 2.479398 0.000000 16 H 3.388494 3.863197 4.944906 4.286646 2.481038 17 H 3.855788 3.386265 4.284309 4.939296 4.283419 18 H 5.606634 4.315079 4.233083 6.368867 7.224235 19 H 4.745481 3.709894 3.982081 5.593341 6.045330 20 Br 4.645343 3.334575 3.006894 5.255721 6.480471 21 H 4.533751 3.403443 3.775997 5.492811 5.815183 16 17 18 19 20 16 H 0.000000 17 H 2.463091 0.000000 18 H 6.383877 4.244417 0.000000 19 H 5.104459 3.243998 1.754365 0.000000 20 Br 6.119795 4.341536 3.008711 3.873886 0.000000 21 H 4.607066 2.296937 2.390404 2.415242 2.475084 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5718190 0.5623160 0.5128542 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 748.4432149004 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.12D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.000115 0.000357 0.000093 Rot= 1.000000 0.000028 -0.000005 0.000041 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) = -2923.83413513 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064138 -0.000144898 0.000004140 2 6 0.000105162 0.000261150 0.000062682 3 6 -0.000020046 -0.000211911 -0.000180549 4 6 -0.000021239 0.000102984 0.000123126 5 1 -0.000000322 0.000001843 0.000001947 6 1 -0.000003557 0.000001273 -0.000001455 7 1 0.000005994 0.000002009 -0.000000673 8 6 0.000002296 0.000004468 0.000000389 9 6 0.000000719 0.000002111 -0.000004212 10 6 -0.000006240 -0.000007199 -0.000003156 11 6 0.000003261 0.000001646 0.000007947 12 6 -0.000007326 -0.000002672 -0.000008137 13 1 0.000003772 -0.000000248 -0.000000355 14 1 0.000000652 -0.000000331 -0.000001150 15 1 0.000002646 0.000003730 0.000000123 16 1 -0.000001240 -0.000000707 0.000004190 17 1 -0.000002045 -0.000001610 -0.000000246 18 1 0.000001602 -0.000001843 0.000002544 19 1 -0.000002340 -0.000003818 0.000002595 20 35 0.000004550 -0.000005403 -0.000002394 21 1 -0.000002161 -0.000000575 -0.000007353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261150 RMS 0.000058156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146417 RMS 0.000024473 Search for a local minimum. Step number 4 out of a maximum of 115 on scan point 11 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.09D-08 DEPred=-2.62D-08 R= 1.18D+00 Trust test= 1.18D+00 RLast= 2.17D-03 DXMaxT set to 8.76D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00226 0.00294 0.01504 0.01838 0.02159 Eigenvalues --- 0.02197 0.02205 0.02230 0.02261 0.02307 Eigenvalues --- 0.02599 0.02796 0.03708 0.04774 0.05333 Eigenvalues --- 0.05593 0.05781 0.08706 0.10306 0.11253 Eigenvalues --- 0.12529 0.13686 0.15126 0.15852 0.15994 Eigenvalues --- 0.15997 0.16058 0.16196 0.16449 0.17858 Eigenvalues --- 0.21445 0.22040 0.22716 0.23537 0.24545 Eigenvalues --- 0.26254 0.29518 0.30911 0.33042 0.33986 Eigenvalues --- 0.34387 0.34508 0.34596 0.35083 0.35123 Eigenvalues --- 0.35470 0.35574 0.35591 0.35595 0.35940 Eigenvalues --- 0.37671 0.42653 0.42938 0.46684 0.47206 Eigenvalues --- 0.474861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.29721706D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.38396 -0.37998 -0.00398 Iteration 1 RMS(Cart)= 0.00019329 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84545 0.00001 0.00005 0.00002 0.00007 2.84552 R2 2.63997 -0.00000 -0.00000 0.00000 -0.00000 2.63997 R3 2.64006 -0.00000 0.00000 -0.00001 -0.00000 2.64006 R4 2.89556 -0.00002 -0.00002 -0.00004 -0.00007 2.89550 R5 3.82071 -0.00001 -0.00006 -0.00003 -0.00008 3.82063 R6 2.05387 -0.00000 0.00000 -0.00000 -0.00000 2.05387 R7 2.88517 -0.00000 0.00001 -0.00002 -0.00001 2.88516 R8 2.06487 0.00000 0.00001 -0.00000 0.00001 2.06488 R9 2.07380 0.00000 0.00001 0.00001 0.00001 2.07381 R10 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R11 2.06157 0.00000 -0.00000 0.00001 0.00000 2.06157 R12 2.06249 0.00000 -0.00000 0.00001 0.00001 2.06250 R13 2.62910 0.00000 0.00001 -0.00000 0.00000 2.62911 R14 2.05003 0.00000 0.00001 0.00000 0.00001 2.05003 R15 2.62570 -0.00000 -0.00001 0.00001 -0.00001 2.62570 R16 2.04761 -0.00000 0.00000 -0.00000 -0.00000 2.04761 R17 2.63073 0.00000 0.00002 -0.00001 0.00001 2.63074 R18 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R19 2.62494 -0.00000 -0.00001 0.00000 -0.00001 2.62492 R20 2.04771 0.00000 -0.00000 0.00000 0.00000 2.04771 R21 2.04498 0.00000 0.00001 0.00000 0.00001 2.04499 A1 2.06029 -0.00001 -0.00001 -0.00002 -0.00003 2.06026 A2 2.15408 0.00001 0.00003 0.00003 0.00005 2.15414 A3 2.06806 -0.00000 -0.00002 -0.00000 -0.00002 2.06803 A4 2.02913 0.00000 -0.00007 0.00004 -0.00003 2.02910 A5 1.94100 0.00005 0.00002 -0.00000 0.00002 1.94101 A6 1.90113 -0.00006 -0.00003 -0.00004 -0.00008 1.90106 A7 1.91482 -0.00000 0.00006 -0.00005 0.00001 1.91483 A8 1.89168 -0.00000 0.00003 0.00002 0.00005 1.89173 A9 1.76704 0.00000 0.00001 0.00004 0.00004 1.76709 A10 2.04985 -0.00001 0.00001 -0.00004 -0.00004 2.04982 A11 1.88052 0.00001 -0.00002 0.00007 0.00005 1.88057 A12 1.84287 -0.00000 0.00002 -0.00001 0.00001 1.84288 A13 1.91614 -0.00005 0.00004 -0.00004 -0.00000 1.91614 A14 1.90634 0.00006 -0.00004 0.00005 0.00001 1.90634 A15 1.85808 -0.00000 -0.00000 -0.00003 -0.00003 1.85805 A16 1.91506 0.00000 0.00001 0.00000 0.00001 1.91507 A17 1.95247 -0.00000 0.00001 -0.00003 -0.00002 1.95245 A18 1.94263 0.00001 0.00001 0.00003 0.00004 1.94267 A19 1.87853 0.00000 0.00002 0.00002 0.00004 1.87857 A20 1.88109 -0.00000 -0.00002 -0.00001 -0.00003 1.88106 A21 1.89153 -0.00000 -0.00003 -0.00001 -0.00003 1.89150 A22 2.11137 0.00000 0.00002 -0.00000 0.00002 2.11140 A23 2.08631 0.00000 -0.00000 0.00001 0.00001 2.08632 A24 2.08550 -0.00000 -0.00002 -0.00001 -0.00003 2.08547 A25 2.09435 -0.00000 -0.00001 0.00001 -0.00000 2.09435 A26 2.09016 -0.00000 -0.00000 -0.00003 -0.00003 2.09013 A27 2.09862 0.00000 0.00001 0.00002 0.00003 2.09865 A28 2.08604 -0.00000 -0.00001 -0.00001 -0.00002 2.08603 A29 2.09880 0.00001 0.00001 0.00003 0.00004 2.09884 A30 2.09828 -0.00000 0.00000 -0.00002 -0.00002 2.09826 A31 2.10137 0.00000 0.00002 -0.00000 0.00002 2.10138 A32 2.09452 -0.00000 -0.00001 -0.00000 -0.00001 2.09451 A33 2.08727 -0.00000 -0.00001 0.00000 -0.00000 2.08727 A34 2.10507 0.00000 0.00000 0.00001 0.00001 2.10508 A35 2.08905 0.00000 -0.00001 0.00001 -0.00000 2.08905 A36 2.08869 -0.00000 0.00001 -0.00001 -0.00000 2.08869 D1 1.76135 -0.00003 -0.00034 0.00007 -0.00027 1.76108 D2 -2.31390 0.00002 -0.00030 0.00002 -0.00027 -2.31417 D3 -0.38105 0.00002 -0.00030 0.00004 -0.00025 -0.38131 D4 -1.33759 -0.00003 -0.00028 -0.00001 -0.00029 -1.33788 D5 0.87034 0.00002 -0.00024 -0.00005 -0.00029 0.87005 D6 2.80319 0.00001 -0.00024 -0.00003 -0.00027 2.80292 D7 -3.08517 -0.00000 -0.00002 -0.00001 -0.00003 -3.08520 D8 0.05863 -0.00000 0.00000 -0.00004 -0.00004 0.05860 D9 0.01592 -0.00000 -0.00008 0.00006 -0.00002 0.01591 D10 -3.12346 -0.00000 -0.00005 0.00003 -0.00002 -3.12348 D11 3.08643 0.00000 0.00002 0.00001 0.00003 3.08646 D12 -0.08461 0.00000 -0.00001 0.00009 0.00008 -0.08453 D13 -0.01233 -0.00000 0.00007 -0.00006 0.00001 -0.01232 D14 3.09982 0.00000 0.00005 0.00001 0.00006 3.09988 D15 1.04720 0.00015 0.00000 0.00000 0.00000 1.04720 D16 -3.06264 0.00007 0.00004 -0.00003 0.00001 -3.06263 D17 -1.08235 0.00007 0.00004 -0.00003 0.00000 -1.08235 D18 -1.17376 0.00007 -0.00002 0.00002 0.00000 -1.17376 D19 0.99958 -0.00000 0.00002 -0.00001 0.00001 0.99959 D20 2.97988 -0.00000 0.00002 -0.00002 0.00000 2.97988 D21 -3.08865 0.00007 -0.00007 -0.00001 -0.00008 -3.08873 D22 -0.91531 -0.00001 -0.00003 -0.00004 -0.00007 -0.91538 D23 1.06499 -0.00001 -0.00003 -0.00004 -0.00008 1.06491 D24 3.11748 -0.00003 0.00012 0.00004 0.00016 3.11765 D25 -1.08209 -0.00003 0.00016 0.00005 0.00021 -1.08188 D26 1.03690 -0.00003 0.00014 0.00003 0.00017 1.03708 D27 0.96207 0.00001 0.00011 0.00002 0.00013 0.96220 D28 3.04569 0.00002 0.00015 0.00002 0.00017 3.04586 D29 -1.11851 0.00001 0.00013 0.00001 0.00014 -1.11837 D30 -1.06919 0.00001 0.00012 0.00004 0.00016 -1.06903 D31 1.01442 0.00001 0.00015 0.00005 0.00020 1.01462 D32 3.13341 0.00001 0.00013 0.00004 0.00017 3.13358 D33 -0.00829 -0.00000 0.00005 -0.00004 0.00000 -0.00829 D34 -3.13932 -0.00000 0.00004 -0.00004 -0.00000 -3.13933 D35 3.13110 -0.00000 0.00002 -0.00002 0.00001 3.13110 D36 0.00006 -0.00000 0.00001 -0.00001 -0.00000 0.00006 D37 -0.00320 0.00000 -0.00001 0.00003 0.00001 -0.00318 D38 -3.13318 0.00000 -0.00002 0.00001 -0.00000 -3.13318 D39 3.12779 0.00000 -0.00000 0.00002 0.00002 3.12781 D40 -0.00220 0.00000 -0.00001 0.00001 0.00000 -0.00219 D41 0.00673 -0.00000 0.00001 -0.00003 -0.00002 0.00671 D42 -3.12690 -0.00000 0.00000 -0.00002 -0.00002 -3.12691 D43 3.13672 -0.00000 0.00001 -0.00002 -0.00000 3.13672 D44 0.00309 0.00000 0.00001 -0.00001 0.00000 0.00309 D45 0.00116 0.00000 -0.00004 0.00005 0.00001 0.00117 D46 -3.11099 -0.00000 -0.00001 -0.00003 -0.00005 -3.11104 D47 3.13482 0.00000 -0.00004 0.00004 0.00000 3.13482 D48 0.02267 -0.00000 -0.00001 -0.00004 -0.00005 0.02262 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000637 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-4.788921D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5057 -DE/DX = 0.0 ! ! R2 R(1,8) 1.397 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3971 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5323 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0218 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0869 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5268 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0927 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0974 -DE/DX = 0.0 ! ! R10 R(4,5) 1.092 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0909 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0914 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3913 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0848 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3895 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3921 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3891 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0822 -DE/DX = 0.0 ! ! A1 A(2,1,8) 118.0457 -DE/DX = 0.0 ! ! A2 A(2,1,12) 123.4198 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.4908 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.2606 -DE/DX = 0.0 ! ! A5 A(1,2,20) 111.211 -DE/DX = 0.0001 ! ! A6 A(1,2,21) 108.9269 -DE/DX = -0.0001 ! ! A7 A(3,2,20) 109.711 -DE/DX = 0.0 ! ! A8 A(3,2,21) 108.3851 -DE/DX = 0.0 ! ! A9 A(20,2,21) 101.2442 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.4478 -DE/DX = 0.0 ! ! A11 A(2,3,18) 107.746 -DE/DX = 0.0 ! ! A12 A(2,3,19) 105.5885 -DE/DX = 0.0 ! ! A13 A(4,3,18) 109.7867 -DE/DX = -0.0001 ! ! A14 A(4,3,19) 109.225 -DE/DX = 0.0001 ! ! A15 A(18,3,19) 106.4601 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.7247 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.8683 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.3045 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.6321 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.7787 -DE/DX = 0.0 ! ! A21 A(6,4,7) 108.3769 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.9728 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.537 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.4901 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.9976 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7574 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.2422 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.5215 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2525 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.2227 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.3995 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0073 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.5917 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6116 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.6936 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.6734 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 100.9178 -DE/DX = 0.0 ! ! D2 D(8,1,2,20) -132.5768 -DE/DX = 0.0 ! ! D3 D(8,1,2,21) -21.8327 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) -76.6385 -DE/DX = 0.0 ! ! D5 D(12,1,2,20) 49.8669 -DE/DX = 0.0 ! ! D6 D(12,1,2,21) 160.611 -DE/DX = 0.0 ! ! D7 D(2,1,8,9) -176.767 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 3.3594 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.9124 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -178.9612 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 176.8395 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -4.8476 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.7066 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 177.6063 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 59.9999 -DE/DX = 0.0001 ! ! D16 D(1,2,3,18) -175.4766 -DE/DX = 0.0001 ! ! D17 D(1,2,3,19) -62.0141 -DE/DX = 0.0001 ! ! D18 D(20,2,3,4) -67.2515 -DE/DX = 0.0001 ! ! D19 D(20,2,3,18) 57.272 -DE/DX = 0.0 ! ! D20 D(20,2,3,19) 170.7345 -DE/DX = 0.0 ! ! D21 D(21,2,3,4) -176.9667 -DE/DX = 0.0001 ! ! D22 D(21,2,3,18) -52.4432 -DE/DX = 0.0 ! ! D23 D(21,2,3,19) 61.0193 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) 178.6185 -DE/DX = 0.0 ! ! D25 D(2,3,4,6) -61.9991 -DE/DX = 0.0 ! ! D26 D(2,3,4,7) 59.4101 -DE/DX = 0.0 ! ! D27 D(18,3,4,5) 55.1227 -DE/DX = 0.0 ! ! D28 D(18,3,4,6) 174.505 -DE/DX = 0.0 ! ! D29 D(18,3,4,7) -64.0857 -DE/DX = 0.0 ! ! D30 D(19,3,4,5) -61.2603 -DE/DX = 0.0 ! ! D31 D(19,3,4,6) 58.122 -DE/DX = 0.0 ! ! D32 D(19,3,4,7) 179.5312 -DE/DX = 0.0 ! ! D33 D(1,8,9,10) -0.475 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) -179.87 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.3987 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) 0.0036 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.1831 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.5179 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.209 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) -0.1258 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.3856 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.158 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.7206 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.1771 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) 0.0665 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.2468 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.612 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 1.2987 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01690367 RMS(Int)= 0.00825416 Iteration 2 RMS(Cart)= 0.00019663 RMS(Int)= 0.00825318 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00825318 Iteration 1 RMS(Cart)= 0.01103823 RMS(Int)= 0.00538297 Iteration 2 RMS(Cart)= 0.00720572 RMS(Int)= 0.00596231 Iteration 3 RMS(Cart)= 0.00470221 RMS(Int)= 0.00684974 Iteration 4 RMS(Cart)= 0.00306806 RMS(Int)= 0.00757290 Iteration 5 RMS(Cart)= 0.00200170 RMS(Int)= 0.00808916 Iteration 6 RMS(Cart)= 0.00130595 RMS(Int)= 0.00844127 Iteration 7 RMS(Cart)= 0.00085201 RMS(Int)= 0.00867665 Iteration 8 RMS(Cart)= 0.00055586 RMS(Int)= 0.00883242 Iteration 9 RMS(Cart)= 0.00036265 RMS(Int)= 0.00893494 Iteration 10 RMS(Cart)= 0.00023660 RMS(Int)= 0.00900218 Iteration 11 RMS(Cart)= 0.00015436 RMS(Int)= 0.00904620 Iteration 12 RMS(Cart)= 0.00010070 RMS(Int)= 0.00907499 Iteration 13 RMS(Cart)= 0.00006570 RMS(Int)= 0.00909379 Iteration 14 RMS(Cart)= 0.00004286 RMS(Int)= 0.00910608 Iteration 15 RMS(Cart)= 0.00002796 RMS(Int)= 0.00911409 Iteration 16 RMS(Cart)= 0.00001824 RMS(Int)= 0.00911932 Iteration 17 RMS(Cart)= 0.00001190 RMS(Int)= 0.00912274 Iteration 18 RMS(Cart)= 0.00000777 RMS(Int)= 0.00912497 Iteration 19 RMS(Cart)= 0.00000507 RMS(Int)= 0.00912642 Iteration 20 RMS(Cart)= 0.00000331 RMS(Int)= 0.00912737 Iteration 21 RMS(Cart)= 0.00000216 RMS(Int)= 0.00912799 Iteration 22 RMS(Cart)= 0.00000141 RMS(Int)= 0.00912839 Iteration 23 RMS(Cart)= 0.00000092 RMS(Int)= 0.00912865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000226 0.095403 -0.125087 2 6 0 0.107875 0.204363 1.372867 3 6 0 1.381033 -0.369381 2.003544 4 6 0 2.701569 0.322308 1.672442 5 1 0 3.515921 -0.156955 2.219831 6 1 0 2.937048 0.260868 0.608735 7 1 0 2.681071 1.375151 1.960121 8 6 0 -0.773285 -0.941005 -0.654164 9 6 0 -0.861177 -1.139042 -2.028464 10 6 0 -0.181980 -0.293491 -2.897004 11 6 0 0.580467 0.750945 -2.381359 12 6 0 0.670403 0.944586 -1.008805 13 1 0 1.243191 1.777109 -0.621611 14 1 0 1.102360 1.423361 -3.051955 15 1 0 -0.253761 -0.439123 -3.968200 16 1 0 -1.468280 -1.947851 -2.417507 17 1 0 -1.314836 -1.600105 0.016052 18 1 0 1.258271 -0.343269 3.089061 19 1 0 1.398588 -1.428885 1.717880 20 35 0 -0.220184 2.074664 2.067407 21 1 0 -0.744507 -0.328623 1.786044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505797 0.000000 3 C 2.579723 1.532275 0.000000 4 C 3.253043 2.613600 1.527049 0.000000 5 H 4.233865 3.530251 2.156305 1.092015 0.000000 6 H 3.032070 2.931094 2.182634 1.091191 1.762186 7 H 3.629766 2.887378 2.176092 1.091631 1.764022 8 C 1.397027 2.489410 3.468609 4.368485 5.222247 9 C 2.426507 3.783233 4.677283 5.340918 6.178308 10 C 2.804959 4.308558 5.144330 5.438189 6.314674 11 C 2.420269 3.823129 4.596021 4.595226 5.532822 12 C 1.397072 2.556703 3.362402 3.420811 4.442347 13 H 2.149594 2.782160 3.393797 3.083178 4.120642 14 H 3.397900 4.696170 5.371187 5.107809 6.009526 15 H 3.888382 5.391832 6.191861 6.413314 7.251333 16 H 3.403712 4.634999 5.491433 6.266493 7.039493 17 H 2.150086 2.668550 3.568265 4.750875 5.502321 18 H 3.479511 2.137437 1.092749 2.129063 2.426367 19 H 2.770679 2.110088 1.097479 2.183232 2.520488 20 Br 2.961905 2.021888 2.922555 3.429779 4.354518 21 H 2.094320 1.086896 2.137027 3.508853 4.285893 6 7 8 9 10 6 H 0.000000 7 H 1.770140 0.000000 8 C 4.099510 4.912397 0.000000 9 C 4.831261 5.897245 1.391275 0.000000 10 C 4.725024 5.879888 2.408163 1.389470 0.000000 11 C 3.838530 4.863190 2.771019 2.403107 1.392143 12 C 2.867330 3.611467 2.401137 2.779739 2.413439 13 H 2.584935 2.982349 3.384580 3.861546 3.390562 14 H 4.256538 5.255051 3.854566 3.386580 2.149679 15 H 5.623129 6.859287 3.391847 2.149748 1.083431 16 H 5.783035 6.886442 2.146191 1.083559 2.149742 17 H 4.678997 5.347787 1.084840 2.144395 3.387697 18 H 3.055371 2.500367 4.300726 5.595926 6.157091 19 H 2.540144 3.092906 3.252944 4.384705 5.008439 20 Br 3.922460 2.986320 4.099650 5.245468 5.500453 21 H 3.909911 3.829848 2.516039 3.901393 4.716843 11 12 13 14 15 11 C 0.000000 12 C 1.389062 0.000000 13 H 2.142179 1.082174 0.000000 14 H 1.083612 2.142493 2.459989 0.000000 15 H 2.151804 3.395107 4.283948 2.479398 0.000000 16 H 3.388535 3.863236 4.944961 4.286699 2.481122 17 H 3.855799 3.386289 4.284354 4.939317 4.283459 18 H 5.619807 4.335512 4.273794 6.391977 7.218058 19 H 4.714313 3.687604 3.971872 5.565464 6.003448 20 Br 4.710074 3.396071 3.075845 5.327400 6.538257 21 H 4.504251 3.381451 3.765880 5.466864 5.776190 16 17 18 19 20 16 H 0.000000 17 H 2.463063 0.000000 18 H 6.350674 4.200465 0.000000 19 H 5.058624 3.207523 1.754534 0.000000 20 Br 6.152464 4.348591 3.012641 3.875235 0.000000 21 H 4.562410 2.252735 2.389391 2.409995 2.475857 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5862946 0.5516005 0.5047307 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.0030344717 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.09D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.009667 0.001713 0.017915 Rot= 0.999993 -0.001691 -0.002882 0.001389 Ang= -0.41 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83349675 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002108880 0.004197170 -0.000768087 2 6 -0.003511081 -0.005098703 0.000891044 3 6 -0.000037137 0.004108407 0.004243809 4 6 0.000618234 -0.002629640 -0.003541250 5 1 0.000086630 -0.000064801 -0.000192961 6 1 0.000525757 0.000335932 -0.000261663 7 1 -0.000631914 -0.000571529 0.000012775 8 6 -0.000152673 0.000040638 0.000019886 9 6 0.000127377 -0.000033139 0.000232275 10 6 0.000129464 0.000171760 0.000023394 11 6 0.000052005 0.000117212 -0.000272997 12 6 -0.000117645 -0.000150426 0.000130234 13 1 0.000153480 0.000129281 0.000223718 14 1 -0.000010771 -0.000017800 -0.000045832 15 1 0.000003307 0.000006043 0.000013412 16 1 0.000015832 -0.000000476 0.000035347 17 1 -0.000064385 0.000000864 -0.000016461 18 1 -0.002576244 -0.001364988 0.000273388 19 1 0.002648752 0.001129225 -0.000975307 20 35 0.000321791 -0.001147923 -0.002965987 21 1 0.000310342 0.000842895 0.002941262 ------------------------------------------------------------------- Cartesian Forces: Max 0.005098703 RMS 0.001571639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004362715 RMS 0.001056251 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 12 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00226 0.00294 0.01504 0.01837 0.02159 Eigenvalues --- 0.02197 0.02205 0.02230 0.02261 0.02306 Eigenvalues --- 0.02598 0.02796 0.03713 0.04821 0.05278 Eigenvalues --- 0.05592 0.05749 0.08685 0.10231 0.11262 Eigenvalues --- 0.12555 0.13682 0.15107 0.15852 0.15995 Eigenvalues --- 0.15997 0.16060 0.16197 0.16457 0.17967 Eigenvalues --- 0.21450 0.22040 0.22719 0.23538 0.24628 Eigenvalues --- 0.26164 0.29514 0.30891 0.33058 0.33984 Eigenvalues --- 0.34376 0.34509 0.34596 0.35086 0.35123 Eigenvalues --- 0.35470 0.35574 0.35591 0.35596 0.35941 Eigenvalues --- 0.37657 0.42654 0.42943 0.46684 0.47208 Eigenvalues --- 0.474861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.32429682D-04 EMin= 2.26123818D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02340273 RMS(Int)= 0.00037704 Iteration 2 RMS(Cart)= 0.00045026 RMS(Int)= 0.00008382 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00008382 Iteration 1 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000163 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84554 -0.00006 0.00000 0.00112 0.00112 2.84666 R2 2.64000 -0.00017 0.00000 -0.00022 -0.00022 2.63978 R3 2.64008 -0.00004 0.00000 -0.00001 -0.00001 2.64007 R4 2.89558 -0.00001 0.00000 -0.00004 -0.00004 2.89554 R5 3.82082 -0.00213 0.00000 -0.00732 -0.00732 3.81349 R6 2.05394 0.00046 0.00000 0.00032 0.00032 2.05426 R7 2.88570 0.00006 0.00000 -0.00018 -0.00018 2.88552 R8 2.06500 0.00053 0.00000 0.00101 0.00101 2.06601 R9 2.07394 -0.00079 0.00000 -0.00104 -0.00104 2.07290 R10 2.06361 -0.00000 0.00000 -0.00006 -0.00006 2.06355 R11 2.06205 0.00035 0.00000 0.00021 0.00021 2.06226 R12 2.06288 -0.00054 0.00000 -0.00117 -0.00117 2.06171 R13 2.62913 -0.00013 0.00000 -0.00006 -0.00006 2.62906 R14 2.05005 0.00002 0.00000 0.00001 0.00001 2.05006 R15 2.62572 0.00025 0.00000 0.00017 0.00017 2.62588 R16 2.04763 -0.00002 0.00000 -0.00002 -0.00002 2.04761 R17 2.63077 -0.00011 0.00000 -0.00009 -0.00009 2.63067 R18 2.04739 -0.00001 0.00000 -0.00007 -0.00007 2.04732 R19 2.62495 0.00009 0.00000 0.00010 0.00010 2.62504 R20 2.04773 0.00001 0.00000 0.00004 0.00004 2.04777 R21 2.04501 0.00026 0.00000 0.00025 0.00025 2.04526 A1 2.06026 0.00055 0.00000 0.00119 0.00119 2.06145 A2 2.15413 -0.00078 0.00000 -0.00126 -0.00126 2.15287 A3 2.06803 0.00023 0.00000 0.00003 0.00003 2.06806 A4 2.02863 -0.00100 0.00000 -0.00279 -0.00299 2.02564 A5 1.97905 -0.00397 0.00000 -0.02988 -0.02986 1.94919 A6 1.86124 0.00365 0.00000 0.03145 0.03151 1.89275 A7 1.91749 0.00276 0.00000 0.00585 0.00558 1.92307 A8 1.88760 -0.00106 0.00000 -0.00064 -0.00081 1.88680 A9 1.76785 -0.00012 0.00000 -0.00111 -0.00087 1.76698 A10 2.04843 -0.00043 0.00000 0.00299 0.00280 2.05123 A11 1.88239 -0.00160 0.00000 -0.00518 -0.00543 1.87696 A12 1.84174 0.00186 0.00000 0.00332 0.00314 1.84487 A13 1.87729 0.00321 0.00000 0.02987 0.02991 1.90720 A14 1.94659 -0.00301 0.00000 -0.03195 -0.03187 1.91473 A15 1.85817 -0.00007 0.00000 0.00071 0.00096 1.85913 A16 1.91495 0.00018 0.00000 0.00051 0.00051 1.91546 A17 1.95247 0.00099 0.00000 0.00085 0.00085 1.95332 A18 1.94280 -0.00116 0.00000 -0.00149 -0.00149 1.94132 A19 1.87863 -0.00041 0.00000 -0.00115 -0.00115 1.87749 A20 1.88093 0.00038 0.00000 0.00152 0.00152 1.88246 A21 1.89152 0.00001 0.00000 -0.00021 -0.00021 1.89131 A22 2.11140 -0.00027 0.00000 -0.00025 -0.00025 2.11115 A23 2.08632 0.00017 0.00000 0.00036 0.00036 2.08668 A24 2.08547 0.00010 0.00000 -0.00011 -0.00011 2.08535 A25 2.09435 0.00013 0.00000 0.00029 0.00029 2.09464 A26 2.09013 -0.00010 0.00000 -0.00055 -0.00055 2.08958 A27 2.09865 -0.00004 0.00000 0.00027 0.00027 2.09892 A28 2.08603 0.00008 0.00000 -0.00007 -0.00007 2.08596 A29 2.09884 -0.00004 0.00000 0.00048 0.00048 2.09931 A30 2.09826 -0.00005 0.00000 -0.00040 -0.00040 2.09786 A31 2.10138 -0.00026 0.00000 -0.00027 -0.00027 2.10112 A32 2.09451 0.00008 0.00000 -0.00005 -0.00005 2.09446 A33 2.08726 0.00018 0.00000 0.00032 0.00032 2.08759 A34 2.10507 0.00008 0.00000 0.00025 0.00025 2.10533 A35 2.08905 -0.00018 0.00000 -0.00011 -0.00011 2.08893 A36 2.08869 0.00010 0.00000 -0.00012 -0.00012 2.08858 D1 1.73584 0.00054 0.00000 0.02401 0.02395 1.75978 D2 -2.30030 -0.00025 0.00000 0.00068 0.00092 -2.29939 D3 -0.36988 -0.00020 0.00000 0.00303 0.00285 -0.36703 D4 -1.36313 0.00056 0.00000 0.02515 0.02510 -1.33803 D5 0.88392 -0.00023 0.00000 0.00183 0.00207 0.88599 D6 2.81435 -0.00019 0.00000 0.00418 0.00400 2.81835 D7 -3.08520 0.00009 0.00000 0.00183 0.00183 -3.08337 D8 0.05860 0.00006 0.00000 0.00122 0.00122 0.05982 D9 0.01591 0.00005 0.00000 0.00070 0.00070 0.01661 D10 -3.12348 0.00002 0.00000 0.00010 0.00010 -3.12338 D11 3.08646 -0.00002 0.00000 -0.00199 -0.00199 3.08447 D12 -0.08452 0.00001 0.00000 -0.00099 -0.00099 -0.08552 D13 -0.01232 -0.00001 0.00000 -0.00086 -0.00086 -0.01319 D14 3.09988 0.00002 0.00000 0.00013 0.00013 3.10001 D15 1.15191 -0.00436 0.00000 0.00000 0.00000 1.15191 D16 -3.00936 -0.00171 0.00000 0.03745 0.03740 -2.97196 D17 -1.02866 -0.00161 0.00000 0.03754 0.03756 -0.99111 D18 -1.12465 -0.00044 0.00000 0.03961 0.03966 -1.08498 D19 0.99726 0.00222 0.00000 0.07706 0.07706 1.07433 D20 2.97796 0.00232 0.00000 0.07715 0.07722 3.05518 D21 -3.03973 -0.00109 0.00000 0.03843 0.03842 -3.00131 D22 -0.91781 0.00157 0.00000 0.07588 0.07582 -0.84200 D23 1.06288 0.00167 0.00000 0.07596 0.07597 1.13886 D24 3.09708 0.00009 0.00000 0.01986 0.01988 3.11696 D25 -1.10243 0.00033 0.00000 0.01930 0.01932 -1.08311 D26 1.01666 0.00022 0.00000 0.01858 0.01860 1.03525 D27 0.97252 -0.00008 0.00000 0.00061 0.00046 0.97298 D28 3.05619 0.00016 0.00000 0.00006 -0.00010 3.05609 D29 -1.10790 0.00006 0.00000 -0.00067 -0.00083 -1.10872 D30 -1.05884 -0.00026 0.00000 -0.00054 -0.00041 -1.05924 D31 1.02484 -0.00002 0.00000 -0.00110 -0.00097 1.02387 D32 -3.13926 -0.00013 0.00000 -0.00183 -0.00169 -3.14095 D33 -0.00829 -0.00005 0.00000 -0.00015 -0.00015 -0.00843 D34 -3.13933 -0.00003 0.00000 -0.00068 -0.00068 -3.14001 D35 3.13110 -0.00002 0.00000 0.00046 0.00046 3.13156 D36 0.00006 0.00000 0.00000 -0.00008 -0.00008 -0.00002 D37 -0.00318 0.00002 0.00000 -0.00026 -0.00026 -0.00345 D38 -3.13318 0.00002 0.00000 -0.00044 -0.00044 -3.13362 D39 3.12781 -0.00000 0.00000 0.00027 0.00027 3.12808 D40 -0.00219 -0.00000 0.00000 0.00009 0.00009 -0.00210 D41 0.00671 0.00002 0.00000 0.00010 0.00010 0.00682 D42 -3.12691 -0.00001 0.00000 -0.00040 -0.00040 -3.12731 D43 3.13672 0.00002 0.00000 0.00029 0.00029 3.13700 D44 0.00309 -0.00001 0.00000 -0.00022 -0.00022 0.00287 D45 0.00117 -0.00002 0.00000 0.00047 0.00047 0.00164 D46 -3.11104 -0.00005 0.00000 -0.00053 -0.00053 -3.11157 D47 3.13482 0.00000 0.00000 0.00097 0.00097 3.13579 D48 0.02262 -0.00002 0.00000 -0.00003 -0.00003 0.02259 Item Value Threshold Converged? Maximum Force 0.002859 0.000450 NO RMS Force 0.000775 0.000300 NO Maximum Displacement 0.092411 0.001800 NO RMS Displacement 0.023443 0.001200 NO Predicted change in Energy=-4.827150D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004327 0.086781 -0.120307 2 6 0 0.102905 0.191732 1.378592 3 6 0 1.385261 -0.368610 2.002603 4 6 0 2.697783 0.338897 1.673505 5 1 0 3.521170 -0.146815 2.201278 6 1 0 2.923549 0.302847 0.606420 7 1 0 2.671704 1.384409 1.984192 8 6 0 -0.787185 -0.939734 -0.653940 9 6 0 -0.872380 -1.133940 -2.028922 10 6 0 -0.180790 -0.294397 -2.893643 11 6 0 0.591228 0.740630 -2.373423 12 6 0 0.678238 0.930498 -1.000101 13 1 0 1.259194 1.755747 -0.609154 14 1 0 1.123189 1.408188 -3.040992 15 1 0 -0.249921 -0.437107 -3.965372 16 1 0 -1.486836 -1.935573 -2.421230 17 1 0 -1.338157 -1.594451 0.012894 18 1 0 1.245082 -0.383130 3.086765 19 1 0 1.438877 -1.415954 1.680965 20 35 0 -0.215853 2.078867 2.018506 21 1 0 -0.743172 -0.327857 1.821194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506390 0.000000 3 C 2.577805 1.532256 0.000000 4 C 3.253109 2.615726 1.526953 0.000000 5 H 4.227700 3.532132 2.156564 1.091983 0.000000 6 H 3.024446 2.926538 2.183234 1.091302 1.761510 7 H 3.643335 2.896197 2.174476 1.091010 1.764473 8 C 1.396912 2.490714 3.478925 4.381426 5.229044 9 C 2.426209 3.784143 4.683575 5.350073 6.178373 10 C 2.804966 4.309152 5.141133 5.435631 6.299564 11 C 2.420482 3.823265 4.583721 4.580020 5.504543 12 C 1.397065 2.556357 3.347207 3.402458 4.414940 13 H 2.149629 2.781057 3.368984 3.047545 4.078578 14 H 3.398207 4.696112 5.353835 5.084212 5.970741 15 H 3.888355 5.392390 6.188314 6.409998 7.234153 16 H 3.403234 4.635876 5.502237 6.281011 7.046088 17 H 2.150206 2.670625 3.588682 4.773288 5.522475 18 H 3.473780 2.133751 1.093284 2.151503 2.453672 19 H 2.754202 2.112085 1.096931 2.159723 2.493469 20 Br 2.930472 2.018013 2.924715 3.411128 4.353435 21 H 2.118311 1.087067 2.136538 3.508068 4.285072 6 7 8 9 10 6 H 0.000000 7 H 1.769593 0.000000 8 C 4.111211 4.932067 0.000000 9 C 4.839263 5.916731 1.391241 0.000000 10 C 4.716361 5.894776 2.408412 1.389558 0.000000 11 C 3.809309 4.871513 2.771329 2.403090 1.392093 12 C 2.831303 3.617450 2.401054 2.779352 2.413255 13 H 2.521629 2.976326 3.384566 3.861300 3.390507 14 H 4.215056 5.258417 3.854904 3.386591 2.149620 15 H 5.614243 6.873945 3.392178 2.150086 1.083396 16 H 5.799024 6.908218 2.145815 1.083549 2.149975 17 H 4.702568 5.370159 1.084847 2.144302 3.387860 18 H 3.072446 2.524898 4.293343 5.587273 6.148680 19 H 2.512603 3.074710 3.260968 4.380035 4.980788 20 Br 3.873510 2.970089 4.071896 5.209110 5.455531 21 H 3.913860 3.823584 2.550022 3.935716 4.748377 11 12 13 14 15 11 C 0.000000 12 C 1.389112 0.000000 13 H 2.142262 1.082305 0.000000 14 H 1.083635 2.142757 2.460312 0.000000 15 H 2.151487 3.394798 4.283717 2.478915 0.000000 16 H 3.388613 3.862838 4.944709 4.286849 2.481882 17 H 3.856117 3.386352 4.284507 4.939665 4.283725 18 H 5.612843 4.330059 4.270224 6.385381 7.209063 19 H 4.669841 3.643148 3.916199 5.511109 5.974219 20 Br 4.661683 3.351139 3.030638 5.276491 6.491385 21 H 4.529580 3.400525 3.775906 5.489809 5.808578 16 17 18 19 20 16 H 0.000000 17 H 2.462403 0.000000 18 H 6.341251 4.193937 0.000000 19 H 5.065353 3.244416 1.755152 0.000000 20 Br 6.119018 4.333049 3.055641 3.881474 0.000000 21 H 4.597385 2.286529 2.357516 2.442326 2.471704 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5808737 0.5588179 0.5109276 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 748.0793275264 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.07D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.001089 -0.003443 -0.021711 Rot= 0.999993 0.003021 0.001097 0.001768 Ang= 0.42 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83399674 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000520571 0.001216148 0.000010317 2 6 -0.001096139 -0.002140434 -0.000479767 3 6 0.000209836 0.001548681 0.001688051 4 6 0.000209328 -0.000800497 -0.001088276 5 1 0.000014342 -0.000052371 -0.000030583 6 1 0.000047704 0.000026019 0.000010030 7 1 -0.000044807 -0.000062185 -0.000016180 8 6 -0.000001986 -0.000016626 0.000011762 9 6 0.000010629 -0.000011420 0.000012136 10 6 0.000024783 0.000045104 0.000043422 11 6 0.000013221 -0.000010910 -0.000034943 12 6 0.000151632 -0.000005921 0.000093548 13 1 -0.000048445 0.000024263 0.000017471 14 1 -0.000017876 0.000001519 0.000015942 15 1 -0.000035449 -0.000044223 -0.000005002 16 1 -0.000002776 0.000019608 -0.000043985 17 1 0.000010613 0.000025817 0.000007570 18 1 -0.000057964 -0.000120311 -0.000070344 19 1 0.000185498 0.000113361 -0.000083708 20 35 -0.000086281 0.000114632 -0.000183255 21 1 -0.000006435 0.000129747 0.000125793 ------------------------------------------------------------------- Cartesian Forces: Max 0.002140434 RMS 0.000490384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001277984 RMS 0.000228614 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 12 out of 61 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= -5.00D-04 DEPred=-4.83D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 1.4733D+00 5.6604D-01 Trust test= 1.04D+00 RLast= 1.89D-01 DXMaxT set to 8.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00294 0.01484 0.01839 0.02159 Eigenvalues --- 0.02197 0.02205 0.02230 0.02263 0.02307 Eigenvalues --- 0.02599 0.02796 0.03712 0.04788 0.05309 Eigenvalues --- 0.05592 0.05758 0.08713 0.10259 0.11236 Eigenvalues --- 0.12528 0.13685 0.15108 0.15843 0.15995 Eigenvalues --- 0.15997 0.16058 0.16204 0.16448 0.17699 Eigenvalues --- 0.21418 0.22039 0.22715 0.23520 0.24571 Eigenvalues --- 0.26120 0.29501 0.30885 0.33040 0.33988 Eigenvalues --- 0.34391 0.34507 0.34596 0.35086 0.35129 Eigenvalues --- 0.35470 0.35574 0.35591 0.35596 0.35937 Eigenvalues --- 0.37688 0.42654 0.42938 0.46684 0.47208 Eigenvalues --- 0.474861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.92161188D-06 EMin= 2.26225792D-03 Quartic linear search produced a step of 0.07507. Iteration 1 RMS(Cart)= 0.00319528 RMS(Int)= 0.00000863 Iteration 2 RMS(Cart)= 0.00000687 RMS(Int)= 0.00000687 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000687 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84666 -0.00026 0.00008 -0.00097 -0.00089 2.84578 R2 2.63978 -0.00003 -0.00002 -0.00009 -0.00011 2.63967 R3 2.64007 -0.00002 -0.00000 0.00006 0.00006 2.64013 R4 2.89554 0.00040 -0.00000 0.00121 0.00121 2.89676 R5 3.81349 0.00006 -0.00055 0.00181 0.00126 3.81475 R6 2.05426 -0.00001 0.00002 -0.00013 -0.00011 2.05415 R7 2.88552 0.00003 -0.00001 0.00013 0.00012 2.88564 R8 2.06601 -0.00006 0.00008 -0.00032 -0.00024 2.06576 R9 2.07290 -0.00007 -0.00008 -0.00007 -0.00015 2.07275 R10 2.06355 0.00002 -0.00000 0.00006 0.00005 2.06360 R11 2.06226 -0.00000 0.00002 -0.00007 -0.00006 2.06221 R12 2.06171 -0.00006 -0.00009 -0.00008 -0.00017 2.06154 R13 2.62906 0.00000 -0.00000 0.00006 0.00006 2.62912 R14 2.05006 -0.00002 0.00000 -0.00007 -0.00007 2.05000 R15 2.62588 -0.00001 0.00001 -0.00008 -0.00007 2.62582 R16 2.04761 0.00000 -0.00000 0.00001 0.00001 2.04762 R17 2.63067 0.00001 -0.00001 0.00002 0.00001 2.63069 R18 2.04732 0.00001 -0.00000 0.00004 0.00004 2.04736 R19 2.62504 0.00001 0.00001 -0.00000 0.00000 2.62505 R20 2.04777 -0.00002 0.00000 -0.00004 -0.00004 2.04774 R21 2.04526 -0.00000 0.00002 -0.00010 -0.00008 2.04518 A1 2.06145 0.00011 0.00009 0.00030 0.00039 2.06184 A2 2.15287 -0.00019 -0.00009 -0.00062 -0.00071 2.15216 A3 2.06806 0.00008 0.00000 0.00030 0.00030 2.06837 A4 2.02564 -0.00028 -0.00022 -0.00054 -0.00078 2.02486 A5 1.94919 -0.00065 -0.00224 -0.00035 -0.00259 1.94660 A6 1.89275 0.00063 0.00237 0.00002 0.00239 1.89514 A7 1.92307 0.00036 0.00042 0.00067 0.00107 1.92414 A8 1.88680 0.00009 -0.00006 0.00090 0.00082 1.88762 A9 1.76698 -0.00008 -0.00007 -0.00067 -0.00072 1.76626 A10 2.05123 0.00008 0.00021 0.00052 0.00072 2.05195 A11 1.87696 -0.00006 -0.00041 0.00103 0.00060 1.87756 A12 1.84487 0.00008 0.00024 -0.00077 -0.00055 1.84433 A13 1.90720 0.00049 0.00225 -0.00045 0.00180 1.90900 A14 1.91473 -0.00061 -0.00239 -0.00037 -0.00276 1.91197 A15 1.85913 0.00002 0.00007 0.00001 0.00010 1.85923 A16 1.91546 -0.00002 0.00004 -0.00034 -0.00030 1.91516 A17 1.95332 0.00009 0.00006 0.00001 0.00007 1.95339 A18 1.94132 -0.00007 -0.00011 0.00033 0.00022 1.94153 A19 1.87749 -0.00004 -0.00009 -0.00031 -0.00039 1.87709 A20 1.88246 0.00005 0.00011 0.00026 0.00038 1.88283 A21 1.89131 -0.00001 -0.00002 0.00004 0.00002 1.89133 A22 2.11115 -0.00005 -0.00002 -0.00019 -0.00021 2.11095 A23 2.08668 0.00000 0.00003 -0.00008 -0.00006 2.08662 A24 2.08535 0.00005 -0.00001 0.00027 0.00026 2.08562 A25 2.09464 -0.00000 0.00002 -0.00004 -0.00002 2.09462 A26 2.08958 0.00005 -0.00004 0.00035 0.00031 2.08989 A27 2.09892 -0.00004 0.00002 -0.00032 -0.00030 2.09862 A28 2.08596 0.00003 -0.00001 0.00018 0.00017 2.08613 A29 2.09931 -0.00007 0.00004 -0.00046 -0.00042 2.09889 A30 2.09786 0.00004 -0.00003 0.00028 0.00025 2.09811 A31 2.10112 -0.00002 -0.00002 -0.00007 -0.00009 2.10103 A32 2.09446 0.00002 -0.00000 0.00005 0.00004 2.09450 A33 2.08759 0.00000 0.00002 0.00002 0.00004 2.08763 A34 2.10533 -0.00004 0.00002 -0.00018 -0.00016 2.10517 A35 2.08893 -0.00000 -0.00001 -0.00003 -0.00004 2.08890 A36 2.08858 0.00004 -0.00001 0.00017 0.00016 2.08874 D1 1.75978 0.00025 0.00180 0.00182 0.00361 1.76340 D2 -2.29939 -0.00009 0.00007 0.00197 0.00206 -2.29732 D3 -0.36703 -0.00016 0.00021 0.00101 0.00121 -0.36582 D4 -1.33803 0.00027 0.00188 0.00219 0.00407 -1.33396 D5 0.88599 -0.00007 0.00016 0.00234 0.00251 0.88850 D6 2.81835 -0.00015 0.00030 0.00137 0.00166 2.82000 D7 -3.08337 0.00001 0.00014 0.00000 0.00014 -3.08323 D8 0.05982 0.00002 0.00009 0.00028 0.00038 0.06020 D9 0.01661 -0.00001 0.00005 -0.00037 -0.00032 0.01630 D10 -3.12338 -0.00000 0.00001 -0.00009 -0.00008 -3.12346 D11 3.08447 -0.00000 -0.00015 0.00002 -0.00013 3.08434 D12 -0.08552 -0.00003 -0.00007 -0.00163 -0.00170 -0.08722 D13 -0.01319 0.00001 -0.00006 0.00039 0.00032 -0.01286 D14 3.10001 -0.00002 0.00001 -0.00126 -0.00125 3.09876 D15 1.15191 -0.00128 0.00000 0.00000 0.00000 1.15191 D16 -2.97196 -0.00062 0.00281 0.00064 0.00344 -2.96851 D17 -0.99111 -0.00059 0.00282 0.00075 0.00357 -0.98754 D18 -1.08498 -0.00045 0.00298 0.00035 0.00333 -1.08166 D19 1.07433 0.00020 0.00579 0.00099 0.00677 1.08110 D20 3.05518 0.00023 0.00580 0.00109 0.00690 3.06208 D21 -3.00131 -0.00057 0.00288 0.00035 0.00324 -2.99807 D22 -0.84200 0.00008 0.00569 0.00099 0.00668 -0.83532 D23 1.13886 0.00011 0.00570 0.00110 0.00680 1.14566 D24 3.11696 0.00026 0.00149 0.00327 0.00476 3.12172 D25 -1.08311 0.00025 0.00145 0.00266 0.00411 -1.07900 D26 1.03525 0.00025 0.00140 0.00295 0.00435 1.03960 D27 0.97298 -0.00013 0.00003 0.00186 0.00188 0.97486 D28 3.05609 -0.00014 -0.00001 0.00125 0.00123 3.05733 D29 -1.10872 -0.00014 -0.00006 0.00154 0.00147 -1.10725 D30 -1.05924 -0.00008 -0.00003 0.00232 0.00230 -1.05695 D31 1.02387 -0.00009 -0.00007 0.00171 0.00165 1.02552 D32 -3.14095 -0.00009 -0.00013 0.00200 0.00189 -3.13907 D33 -0.00843 0.00000 -0.00001 0.00014 0.00013 -0.00830 D34 -3.14001 0.00001 -0.00005 0.00057 0.00052 -3.13949 D35 3.13156 -0.00000 0.00003 -0.00014 -0.00011 3.13146 D36 -0.00002 0.00001 -0.00001 0.00029 0.00028 0.00026 D37 -0.00345 0.00000 -0.00002 0.00008 0.00006 -0.00339 D38 -3.13362 0.00001 -0.00003 0.00036 0.00033 -3.13329 D39 3.12808 -0.00001 0.00002 -0.00035 -0.00033 3.12775 D40 -0.00210 -0.00000 0.00001 -0.00006 -0.00006 -0.00215 D41 0.00682 -0.00000 0.00001 -0.00006 -0.00005 0.00677 D42 -3.12731 0.00001 -0.00003 0.00064 0.00061 -3.12670 D43 3.13700 -0.00001 0.00002 -0.00035 -0.00033 3.13668 D44 0.00287 0.00001 -0.00002 0.00035 0.00034 0.00321 D45 0.00164 -0.00001 0.00004 -0.00018 -0.00014 0.00149 D46 -3.11157 0.00003 -0.00004 0.00147 0.00143 -3.11014 D47 3.13579 -0.00002 0.00007 -0.00088 -0.00081 3.13499 D48 0.02259 0.00001 -0.00000 0.00077 0.00077 0.02336 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.013103 0.001800 NO RMS Displacement 0.003197 0.001200 NO Predicted change in Energy=-3.949037D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005153 0.085427 -0.119526 2 6 0 0.101752 0.190355 1.378925 3 6 0 1.386093 -0.368113 2.002107 4 6 0 2.697675 0.341320 1.673115 5 1 0 3.522281 -0.146836 2.196773 6 1 0 2.921253 0.309780 0.605457 7 1 0 2.672134 1.385419 1.988245 8 6 0 -0.789385 -0.939647 -0.653759 9 6 0 -0.873844 -1.133341 -2.028892 10 6 0 -0.180038 -0.294850 -2.892802 11 6 0 0.593575 0.738648 -2.371894 12 6 0 0.679904 0.928066 -0.998465 13 1 0 1.260970 1.752842 -0.606799 14 1 0 1.126778 1.405679 -3.038966 15 1 0 -0.249093 -0.437307 -3.964589 16 1 0 -1.489656 -1.933434 -2.422229 17 1 0 -1.342046 -1.593304 0.012661 18 1 0 1.245918 -0.386977 3.086073 19 1 0 1.442886 -1.414013 1.676602 20 35 0 -0.218703 2.079517 2.014089 21 1 0 -0.743742 -0.328202 1.823703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505920 0.000000 3 C 2.577322 1.532897 0.000000 4 C 3.253356 2.616898 1.527016 0.000000 5 H 4.226343 3.533071 2.156422 1.092011 0.000000 6 H 3.023208 2.926106 2.183320 1.091272 1.761256 7 H 3.646991 2.899364 2.174619 1.090918 1.764664 8 C 1.396855 2.490549 3.480371 4.383470 5.229201 9 C 2.426045 3.783804 4.684211 5.351189 6.177001 10 C 2.804684 4.308420 5.139870 5.434477 6.295463 11 C 2.420399 3.822454 4.580926 4.576811 5.498556 12 C 1.397096 2.555476 3.343981 3.398972 4.409543 13 H 2.149598 2.779973 3.364594 3.042124 4.072139 14 H 3.398156 4.695258 5.350327 5.079792 5.963364 15 H 3.888093 5.391678 6.187090 6.408854 7.229801 16 H 3.403232 4.635928 5.504081 6.283318 7.046036 17 H 2.150091 2.670706 3.591897 4.776947 5.524879 18 H 3.473357 2.134662 1.093155 2.152782 2.455677 19 H 2.751584 2.112167 1.096853 2.157708 2.490020 20 Br 2.928193 2.018677 2.926842 3.412163 4.357176 21 H 2.119609 1.087009 2.137666 3.509172 4.286143 6 7 8 9 10 6 H 0.000000 7 H 1.769509 0.000000 8 C 4.112849 4.936419 0.000000 9 C 4.839954 5.920769 1.391273 0.000000 10 C 4.713958 5.897696 2.408398 1.389523 0.000000 11 C 3.803502 4.873349 2.771505 2.403188 1.392100 12 C 2.824621 3.619197 2.401247 2.779445 2.413201 13 H 2.511678 2.976682 3.384621 3.861325 3.390481 14 H 4.207488 5.259409 3.855055 3.386645 2.149635 15 H 5.612001 6.876928 3.392028 2.149814 1.083416 16 H 5.801293 6.912855 2.146037 1.083553 2.149766 17 H 4.706256 5.374882 1.084811 2.144461 3.387914 18 H 3.073382 2.526007 4.293512 5.586887 6.147259 19 H 2.510853 3.073271 3.261693 4.379120 4.976531 20 Br 3.869824 2.973109 4.069207 5.205513 5.451303 21 H 3.914503 3.825151 2.552208 3.937977 4.750189 11 12 13 14 15 11 C 0.000000 12 C 1.389115 0.000000 13 H 2.142327 1.082264 0.000000 14 H 1.083615 2.142769 2.460481 0.000000 15 H 2.151660 3.394875 4.283900 2.479193 0.000000 16 H 3.388570 3.862937 4.944731 4.286697 2.481183 17 H 3.856258 3.386438 4.284403 4.939779 4.283619 18 H 5.610881 4.328182 4.268062 6.383096 7.207595 19 H 4.663217 3.636407 3.908450 5.503378 5.969906 20 Br 4.657743 3.347957 3.027409 5.272357 6.486904 21 H 4.530962 3.401413 3.775838 5.490969 5.810414 16 17 18 19 20 16 H 0.000000 17 H 2.462959 0.000000 18 H 6.341631 4.195073 0.000000 19 H 5.066558 3.249106 1.755052 0.000000 20 Br 6.115555 4.330961 3.062329 3.883237 0.000000 21 H 4.600119 2.288739 2.357069 2.445806 2.471644 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789989 0.5595412 0.5114203 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 748.1700623570 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.06D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.001233 -0.000578 -0.001843 Rot= 1.000000 0.000309 0.000246 -0.000065 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83400080 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000486705 0.001037505 -0.000063878 2 6 -0.000686989 -0.001811891 -0.000277029 3 6 0.000039056 0.001449857 0.001316862 4 6 0.000145003 -0.000707525 -0.000937219 5 1 -0.000005679 -0.000017374 0.000002791 6 1 0.000016882 0.000008292 0.000014407 7 1 -0.000018598 0.000003233 -0.000003515 8 6 0.000005796 -0.000005922 -0.000046768 9 6 -0.000011749 -0.000002856 0.000020491 10 6 0.000010504 0.000012248 -0.000001309 11 6 -0.000005731 0.000002092 -0.000000831 12 6 0.000026249 -0.000004020 -0.000019707 13 1 -0.000010730 0.000006449 0.000001980 14 1 0.000003207 -0.000002468 0.000006477 15 1 -0.000005438 -0.000016662 -0.000000391 16 1 0.000001058 0.000005570 -0.000013197 17 1 0.000001828 0.000005890 0.000009323 18 1 0.000015318 0.000002625 -0.000008830 19 1 0.000001588 -0.000003275 -0.000007474 20 35 -0.000016723 0.000026500 0.000004175 21 1 0.000008443 0.000011732 0.000003641 ------------------------------------------------------------------- Cartesian Forces: Max 0.001811891 RMS 0.000406196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001029020 RMS 0.000170653 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 12 out of 61 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= -4.06D-06 DEPred=-3.95D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 1.4733D+00 5.9601D-02 Trust test= 1.03D+00 RLast= 1.99D-02 DXMaxT set to 8.76D-01 ITU= 1 1 0 Eigenvalues --- 0.00226 0.00297 0.01494 0.01842 0.02159 Eigenvalues --- 0.02197 0.02203 0.02235 0.02263 0.02305 Eigenvalues --- 0.02599 0.02798 0.03714 0.04782 0.05308 Eigenvalues --- 0.05592 0.05768 0.08710 0.10239 0.11369 Eigenvalues --- 0.12520 0.13674 0.15069 0.15825 0.15993 Eigenvalues --- 0.15995 0.16049 0.16199 0.16464 0.17453 Eigenvalues --- 0.21342 0.22040 0.22677 0.23566 0.24478 Eigenvalues --- 0.25525 0.29442 0.30803 0.33087 0.33990 Eigenvalues --- 0.34396 0.34507 0.34597 0.35082 0.35121 Eigenvalues --- 0.35470 0.35573 0.35591 0.35593 0.35939 Eigenvalues --- 0.37627 0.42655 0.42967 0.46689 0.47210 Eigenvalues --- 0.474841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.16882901D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99666 0.00334 Iteration 1 RMS(Cart)= 0.00028265 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84578 -0.00000 0.00000 -0.00006 -0.00005 2.84572 R2 2.63967 0.00001 0.00000 0.00002 0.00003 2.63970 R3 2.64013 0.00002 -0.00000 0.00004 0.00004 2.64017 R4 2.89676 0.00005 -0.00000 0.00015 0.00015 2.89690 R5 3.81475 0.00003 -0.00000 0.00019 0.00019 3.81494 R6 2.05415 -0.00001 0.00000 -0.00003 -0.00003 2.05412 R7 2.88564 -0.00001 -0.00000 -0.00002 -0.00002 2.88562 R8 2.06576 -0.00001 0.00000 -0.00004 -0.00004 2.06573 R9 2.07275 0.00001 0.00000 0.00001 0.00001 2.07276 R10 2.06360 0.00000 -0.00000 0.00001 0.00001 2.06361 R11 2.06221 -0.00001 0.00000 -0.00003 -0.00003 2.06217 R12 2.06154 0.00000 0.00000 0.00001 0.00001 2.06154 R13 2.62912 -0.00001 -0.00000 -0.00002 -0.00002 2.62910 R14 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R15 2.62582 -0.00000 0.00000 -0.00000 -0.00000 2.62581 R16 2.04762 0.00000 -0.00000 0.00000 0.00000 2.04762 R17 2.63069 0.00000 -0.00000 -0.00000 -0.00000 2.63069 R18 2.04736 0.00000 -0.00000 0.00001 0.00001 2.04737 R19 2.62505 -0.00000 -0.00000 0.00000 0.00000 2.62505 R20 2.04774 -0.00000 0.00000 -0.00001 -0.00001 2.04772 R21 2.04518 -0.00000 0.00000 -0.00000 -0.00000 2.04518 A1 2.06184 0.00002 -0.00000 0.00008 0.00008 2.06192 A2 2.15216 -0.00000 0.00000 -0.00004 -0.00004 2.15212 A3 2.06837 -0.00002 -0.00000 -0.00005 -0.00005 2.06832 A4 2.02486 -0.00003 0.00000 -0.00012 -0.00012 2.02474 A5 1.94660 -0.00038 0.00001 -0.00007 -0.00006 1.94654 A6 1.89514 0.00041 -0.00001 0.00017 0.00016 1.89531 A7 1.92414 0.00001 -0.00000 0.00012 0.00011 1.92425 A8 1.88762 0.00004 -0.00000 0.00001 0.00000 1.88762 A9 1.76626 -0.00002 0.00000 -0.00010 -0.00009 1.76617 A10 2.05195 0.00003 -0.00000 0.00009 0.00008 2.05203 A11 1.87756 -0.00001 -0.00000 0.00007 0.00007 1.87763 A12 1.84433 0.00000 0.00000 -0.00005 -0.00005 1.84428 A13 1.90900 0.00036 -0.00001 -0.00011 -0.00011 1.90889 A14 1.91197 -0.00040 0.00001 -0.00005 -0.00004 1.91194 A15 1.85923 0.00001 -0.00000 0.00005 0.00005 1.85928 A16 1.91516 -0.00002 0.00000 -0.00016 -0.00016 1.91500 A17 1.95339 0.00004 -0.00000 0.00023 0.00023 1.95363 A18 1.94153 -0.00002 -0.00000 -0.00015 -0.00015 1.94138 A19 1.87709 -0.00001 0.00000 -0.00004 -0.00003 1.87706 A20 1.88283 0.00002 -0.00000 0.00012 0.00012 1.88296 A21 1.89133 -0.00001 -0.00000 -0.00001 -0.00001 1.89133 A22 2.11095 0.00001 0.00000 0.00003 0.00003 2.11098 A23 2.08662 -0.00002 0.00000 -0.00009 -0.00009 2.08653 A24 2.08562 0.00001 -0.00000 0.00006 0.00006 2.08567 A25 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A26 2.08989 0.00001 -0.00000 0.00010 0.00010 2.08999 A27 2.09862 -0.00001 0.00000 -0.00009 -0.00009 2.09853 A28 2.08613 0.00000 -0.00000 0.00001 0.00000 2.08613 A29 2.09889 -0.00002 0.00000 -0.00011 -0.00011 2.09878 A30 2.09811 0.00002 -0.00000 0.00011 0.00011 2.09821 A31 2.10103 0.00000 0.00000 -0.00000 -0.00000 2.10102 A32 2.09450 0.00000 -0.00000 0.00003 0.00003 2.09453 A33 2.08763 -0.00001 -0.00000 -0.00003 -0.00003 2.08760 A34 2.10517 0.00000 0.00000 0.00002 0.00002 2.10518 A35 2.08890 -0.00000 0.00000 -0.00003 -0.00003 2.08887 A36 2.08874 0.00000 -0.00000 0.00001 0.00001 2.08874 D1 1.76340 0.00024 -0.00001 0.00006 0.00005 1.76345 D2 -2.29732 -0.00013 -0.00001 0.00006 0.00005 -2.29727 D3 -0.36582 -0.00012 -0.00000 0.00001 0.00000 -0.36582 D4 -1.33396 0.00024 -0.00001 0.00033 0.00031 -1.33365 D5 0.88850 -0.00012 -0.00001 0.00032 0.00032 0.88881 D6 2.82000 -0.00011 -0.00001 0.00027 0.00026 2.82027 D7 -3.08323 0.00000 -0.00000 0.00026 0.00026 -3.08297 D8 0.06020 0.00000 -0.00000 0.00026 0.00026 0.06046 D9 0.01630 -0.00000 0.00000 0.00001 0.00001 0.01631 D10 -3.12346 -0.00000 0.00000 0.00001 0.00001 -3.12345 D11 3.08434 -0.00001 0.00000 -0.00035 -0.00035 3.08399 D12 -0.08722 -0.00001 0.00001 -0.00052 -0.00051 -0.08773 D13 -0.01286 -0.00000 -0.00000 -0.00009 -0.00009 -0.01295 D14 3.09876 -0.00000 0.00000 -0.00026 -0.00025 3.09851 D15 1.15191 -0.00103 -0.00000 0.00000 0.00000 1.15192 D16 -2.96851 -0.00053 -0.00001 -0.00002 -0.00003 -2.96855 D17 -0.98754 -0.00053 -0.00001 0.00004 0.00003 -0.98751 D18 -1.08166 -0.00048 -0.00001 0.00009 0.00008 -1.08158 D19 1.08110 0.00002 -0.00002 0.00007 0.00005 1.08115 D20 3.06208 0.00002 -0.00002 0.00013 0.00011 3.06219 D21 -2.99807 -0.00048 -0.00001 0.00014 0.00013 -2.99794 D22 -0.83532 0.00002 -0.00002 0.00012 0.00010 -0.83521 D23 1.14566 0.00002 -0.00002 0.00019 0.00017 1.14583 D24 3.12172 0.00020 -0.00002 -0.00045 -0.00046 3.12126 D25 -1.07900 0.00020 -0.00001 -0.00045 -0.00046 -1.07946 D26 1.03960 0.00021 -0.00001 -0.00040 -0.00042 1.03919 D27 0.97486 -0.00011 -0.00001 -0.00052 -0.00052 0.97434 D28 3.05733 -0.00011 -0.00000 -0.00052 -0.00052 3.05681 D29 -1.10725 -0.00011 -0.00000 -0.00047 -0.00048 -1.10773 D30 -1.05695 -0.00010 -0.00001 -0.00049 -0.00050 -1.05745 D31 1.02552 -0.00010 -0.00001 -0.00049 -0.00050 1.02502 D32 -3.13907 -0.00010 -0.00001 -0.00045 -0.00045 -3.13952 D33 -0.00830 0.00000 -0.00000 0.00011 0.00011 -0.00819 D34 -3.13949 0.00000 -0.00000 0.00001 0.00001 -3.13948 D35 3.13146 0.00000 0.00000 0.00011 0.00011 3.13156 D36 0.00026 0.00000 -0.00000 0.00001 0.00001 0.00027 D37 -0.00339 -0.00000 -0.00000 -0.00016 -0.00016 -0.00355 D38 -3.13329 -0.00000 -0.00000 -0.00018 -0.00019 -3.13348 D39 3.12775 -0.00000 0.00000 -0.00006 -0.00006 3.12769 D40 -0.00215 -0.00000 0.00000 -0.00009 -0.00009 -0.00224 D41 0.00677 0.00000 0.00000 0.00008 0.00008 0.00684 D42 -3.12670 0.00000 -0.00000 0.00004 0.00003 -3.12666 D43 3.13668 0.00000 0.00000 0.00011 0.00011 3.13678 D44 0.00321 0.00000 -0.00000 0.00006 0.00006 0.00327 D45 0.00149 0.00000 0.00000 0.00005 0.00005 0.00154 D46 -3.11014 0.00000 -0.00000 0.00021 0.00021 -3.10993 D47 3.13499 0.00000 0.00000 0.00009 0.00009 3.13508 D48 0.02336 0.00001 -0.00000 0.00026 0.00025 0.02361 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000829 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in Energy=-4.294696D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5059 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3969 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3971 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5329 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0187 -DE/DX = 0.0 ! ! R6 R(2,21) 1.087 -DE/DX = 0.0 ! ! R7 R(3,4) 1.527 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0932 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0969 -DE/DX = 0.0 ! ! R10 R(4,5) 1.092 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0913 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0909 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3913 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0848 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3895 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0836 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3921 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3891 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0823 -DE/DX = 0.0 ! ! A1 A(2,1,8) 118.1346 -DE/DX = 0.0 ! ! A2 A(2,1,12) 123.3097 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.5087 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.0157 -DE/DX = 0.0 ! ! A5 A(1,2,20) 111.532 -DE/DX = -0.0004 ! ! A6 A(1,2,21) 108.5838 -DE/DX = 0.0004 ! ! A7 A(3,2,20) 110.2451 -DE/DX = 0.0 ! ! A8 A(3,2,21) 108.1526 -DE/DX = 0.0 ! ! A9 A(20,2,21) 101.1993 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.5679 -DE/DX = 0.0 ! ! A11 A(2,3,18) 107.576 -DE/DX = 0.0 ! ! A12 A(2,3,19) 105.6723 -DE/DX = 0.0 ! ! A13 A(4,3,18) 109.3777 -DE/DX = 0.0004 ! ! A14 A(4,3,19) 109.5479 -DE/DX = -0.0004 ! ! A15 A(18,3,19) 106.5261 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.7304 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.9212 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.2417 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.5496 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.8784 -DE/DX = 0.0 ! ! A21 A(6,4,7) 108.3653 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.9484 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.5546 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.4969 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.013 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7421 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.2422 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.5264 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2575 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.2127 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.38 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0059 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.6125 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6171 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.685 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.6758 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 101.0352 -DE/DX = 0.0002 ! ! D2 D(8,1,2,20) -131.627 -DE/DX = -0.0001 ! ! D3 D(8,1,2,21) -20.9599 -DE/DX = -0.0001 ! ! D4 D(12,1,2,3) -76.4305 -DE/DX = 0.0002 ! ! D5 D(12,1,2,20) 50.9072 -DE/DX = -0.0001 ! ! D6 D(12,1,2,21) 161.5743 -DE/DX = -0.0001 ! ! D7 D(2,1,8,9) -176.6563 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 3.449 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.9336 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -178.9611 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 176.7197 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -4.9972 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.7371 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 177.5459 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 65.9999 -DE/DX = -0.001 ! ! D16 D(1,2,3,18) -170.0833 -DE/DX = -0.0005 ! ! D17 D(1,2,3,19) -56.5818 -DE/DX = -0.0005 ! ! D18 D(20,2,3,4) -61.9743 -DE/DX = -0.0005 ! ! D19 D(20,2,3,18) 61.9425 -DE/DX = 0.0 ! ! D20 D(20,2,3,19) 175.444 -DE/DX = 0.0 ! ! D21 D(21,2,3,4) -171.7769 -DE/DX = -0.0005 ! ! D22 D(21,2,3,18) -47.8601 -DE/DX = 0.0 ! ! D23 D(21,2,3,19) 65.6415 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) 178.8614 -DE/DX = 0.0002 ! ! D25 D(2,3,4,6) -61.8221 -DE/DX = 0.0002 ! ! D26 D(2,3,4,7) 59.5649 -DE/DX = 0.0002 ! ! D27 D(18,3,4,5) 55.8555 -DE/DX = -0.0001 ! ! D28 D(18,3,4,6) 175.1721 -DE/DX = -0.0001 ! ! D29 D(18,3,4,7) -63.441 -DE/DX = -0.0001 ! ! D30 D(19,3,4,5) -60.5587 -DE/DX = -0.0001 ! ! D31 D(19,3,4,6) 58.7579 -DE/DX = -0.0001 ! ! D32 D(19,3,4,7) -179.8552 -DE/DX = -0.0001 ! ! D33 D(1,8,9,10) -0.4756 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) -179.8798 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.4192 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) 0.015 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.1942 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.5245 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.207 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) -0.1233 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.3876 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.1466 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.7183 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.184 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) 0.0854 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.1978 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.6215 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 1.3384 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01713347 RMS(Int)= 0.00825425 Iteration 2 RMS(Cart)= 0.00019610 RMS(Int)= 0.00825326 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00825326 Iteration 1 RMS(Cart)= 0.01118198 RMS(Int)= 0.00538321 Iteration 2 RMS(Cart)= 0.00729702 RMS(Int)= 0.00596259 Iteration 3 RMS(Cart)= 0.00476090 RMS(Int)= 0.00685009 Iteration 4 RMS(Cart)= 0.00310610 RMS(Int)= 0.00757334 Iteration 5 RMS(Cart)= 0.00202649 RMS(Int)= 0.00808973 Iteration 6 RMS(Cart)= 0.00132216 RMS(Int)= 0.00844194 Iteration 7 RMS(Cart)= 0.00086264 RMS(Int)= 0.00867742 Iteration 8 RMS(Cart)= 0.00056284 RMS(Int)= 0.00883328 Iteration 9 RMS(Cart)= 0.00036724 RMS(Int)= 0.00893586 Iteration 10 RMS(Cart)= 0.00023961 RMS(Int)= 0.00900316 Iteration 11 RMS(Cart)= 0.00015634 RMS(Int)= 0.00904722 Iteration 12 RMS(Cart)= 0.00010201 RMS(Int)= 0.00907603 Iteration 13 RMS(Cart)= 0.00006656 RMS(Int)= 0.00909485 Iteration 14 RMS(Cart)= 0.00004343 RMS(Int)= 0.00910715 Iteration 15 RMS(Cart)= 0.00002834 RMS(Int)= 0.00911518 Iteration 16 RMS(Cart)= 0.00001849 RMS(Int)= 0.00912042 Iteration 17 RMS(Cart)= 0.00001206 RMS(Int)= 0.00912384 Iteration 18 RMS(Cart)= 0.00000787 RMS(Int)= 0.00912607 Iteration 19 RMS(Cart)= 0.00000514 RMS(Int)= 0.00912752 Iteration 20 RMS(Cart)= 0.00000335 RMS(Int)= 0.00912847 Iteration 21 RMS(Cart)= 0.00000219 RMS(Int)= 0.00912909 Iteration 22 RMS(Cart)= 0.00000143 RMS(Int)= 0.00912950 Iteration 23 RMS(Cart)= 0.00000093 RMS(Int)= 0.00912976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001534 0.092311 -0.138821 2 6 0 0.126399 0.208670 1.357381 3 6 0 1.398827 -0.384287 1.973388 4 6 0 2.710142 0.362503 1.737987 5 1 0 3.522141 -0.144125 2.263852 6 1 0 2.974930 0.397870 0.679670 7 1 0 2.655175 1.385677 2.113013 8 6 0 -0.795614 -0.931725 -0.655723 9 6 0 -0.896925 -1.136139 -2.028164 10 6 0 -0.207159 -0.309635 -2.906752 11 6 0 0.579236 0.722824 -2.403174 12 6 0 0.682294 0.922992 -1.032411 13 1 0 1.273131 1.747099 -0.654160 14 1 0 1.109435 1.380647 -3.081691 15 1 0 -0.289226 -0.460624 -3.976466 16 1 0 -1.522537 -1.935170 -2.407995 17 1 0 -1.345101 -1.576045 0.022329 18 1 0 1.249310 -0.439806 3.054885 19 1 0 1.447479 -1.418576 1.611292 20 35 0 -0.188211 2.076928 2.054864 21 1 0 -0.725699 -0.320363 1.776522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505905 0.000000 3 C 2.577014 1.533016 0.000000 4 C 3.306353 2.616153 1.527304 0.000000 5 H 4.268889 3.532311 2.156504 1.092038 0.000000 6 H 3.099093 2.934147 2.183937 1.091512 1.761485 7 H 3.712864 2.889815 2.175012 1.091123 1.764844 8 C 1.396883 2.490621 3.468066 4.437928 5.271360 9 C 2.426095 3.783863 4.674203 5.425934 6.239683 10 C 2.804738 4.308448 5.138145 5.525940 6.377321 11 C 2.420451 3.822458 4.588215 4.671168 5.585107 12 C 1.397128 2.555461 3.355179 3.478710 4.479824 13 H 2.149618 2.779938 3.385649 3.115200 4.141203 14 H 3.398197 4.695237 5.362142 5.179593 6.059778 15 H 3.888162 5.391718 6.185153 6.506053 7.319035 16 H 3.403326 4.636065 5.489638 6.354844 7.105123 17 H 2.150071 2.670746 3.571563 4.811076 5.546609 18 H 3.469848 2.136111 1.093194 2.124135 2.424649 19 H 2.726983 2.111316 1.096920 2.186919 2.520771 20 Br 2.964280 2.018873 2.929661 3.382324 4.329373 21 H 2.089906 1.087026 2.134585 3.503255 4.279334 6 7 8 9 10 6 H 0.000000 7 H 1.769880 0.000000 8 C 4.215222 4.994416 0.000000 9 C 4.967576 6.010517 1.391274 0.000000 10 C 4.846512 6.022049 2.408403 1.389534 0.000000 11 C 3.917763 5.014463 2.771521 2.403213 1.392114 12 C 2.909150 3.741661 2.401266 2.779474 2.413224 13 H 2.548654 3.114147 3.384643 3.861360 3.390514 14 H 4.312048 5.419805 3.855074 3.386682 2.149669 15 H 5.750768 7.011425 3.392006 2.149768 1.083431 16 H 5.933293 6.994341 2.146108 1.083565 2.149731 17 H 4.794904 5.398607 1.084821 2.144504 3.387952 18 H 3.053049 2.489169 4.265244 5.561348 6.138351 19 H 2.549609 3.094202 3.226119 4.338391 4.937641 20 Br 3.836125 2.926782 4.094900 5.243776 5.505785 21 H 3.926016 3.801855 2.508878 3.894926 4.711905 11 12 13 14 15 11 C 0.000000 12 C 1.389129 0.000000 13 H 2.142354 1.082274 0.000000 14 H 1.083618 2.142766 2.460486 0.000000 15 H 2.151750 3.394953 4.284009 2.479346 0.000000 16 H 3.388570 3.862978 4.944776 4.286699 2.481017 17 H 3.856285 3.386442 4.284398 4.939809 4.283619 18 H 5.620597 4.345654 4.305825 6.402435 7.197738 19 H 4.631995 3.613532 3.896687 5.474853 5.929322 20 Br 4.721935 3.408902 3.095661 5.343490 6.544182 21 H 4.501217 3.379124 3.765360 5.464740 5.771227 16 17 18 19 20 16 H 0.000000 17 H 2.463113 0.000000 18 H 6.305736 4.149507 0.000000 19 H 5.024195 3.216847 1.755341 0.000000 20 Br 6.147720 4.337488 3.066017 3.884686 0.000000 21 H 4.555518 2.244458 2.355661 2.440507 2.472523 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5940608 0.5489672 0.5031217 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 745.7431600210 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.05D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.009777 0.002443 0.016695 Rot= 0.999994 -0.001573 -0.002812 0.001393 Ang= -0.40 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83300803 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002650996 0.005365978 -0.001011915 2 6 -0.004438211 -0.007048489 0.000569156 3 6 -0.000135646 0.005248771 0.006011525 4 6 0.001088797 -0.003092282 -0.004760892 5 1 0.000088169 -0.000067267 -0.000173611 6 1 0.000514265 0.000420919 -0.000233132 7 1 -0.000573646 -0.000614435 -0.000076904 8 6 -0.000132815 0.000058141 0.000014782 9 6 0.000129848 -0.000037394 0.000215783 10 6 0.000121000 0.000155156 0.000017564 11 6 0.000061279 0.000125739 -0.000239941 12 6 -0.000139910 -0.000156505 0.000076473 13 1 0.000192922 0.000108520 0.000228604 14 1 -0.000008529 -0.000017133 -0.000042405 15 1 0.000001218 0.000000607 0.000014669 16 1 0.000015742 0.000001730 0.000030573 17 1 -0.000064932 0.000002138 -0.000012388 18 1 -0.002543045 -0.001472877 0.000104660 19 1 0.002664429 0.001241118 -0.000768001 20 35 0.000184270 -0.001113769 -0.002939977 21 1 0.000323798 0.000891333 0.002975378 ------------------------------------------------------------------- Cartesian Forces: Max 0.007048489 RMS 0.001963265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005546117 RMS 0.001198336 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 13 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00226 0.00297 0.01492 0.01841 0.02159 Eigenvalues --- 0.02197 0.02203 0.02235 0.02264 0.02304 Eigenvalues --- 0.02598 0.02798 0.03716 0.04831 0.05249 Eigenvalues --- 0.05592 0.05741 0.08691 0.10167 0.11378 Eigenvalues --- 0.12548 0.13670 0.15050 0.15826 0.15993 Eigenvalues --- 0.15996 0.16050 0.16202 0.16467 0.17578 Eigenvalues --- 0.21345 0.22039 0.22682 0.23562 0.24483 Eigenvalues --- 0.25518 0.29441 0.30775 0.33101 0.33988 Eigenvalues --- 0.34383 0.34509 0.34597 0.35085 0.35120 Eigenvalues --- 0.35470 0.35573 0.35591 0.35594 0.35939 Eigenvalues --- 0.37608 0.42655 0.42972 0.46689 0.47212 Eigenvalues --- 0.474841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.62384215D-04 EMin= 2.26286948D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02657146 RMS(Int)= 0.00041849 Iteration 2 RMS(Cart)= 0.00050500 RMS(Int)= 0.00008788 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00008788 Iteration 1 RMS(Cart)= 0.00000431 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000281 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000261 Iteration 4 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000288 Iteration 5 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84575 0.00003 0.00000 0.00012 0.00012 2.84587 R2 2.63973 -0.00018 0.00000 -0.00008 -0.00008 2.63964 R3 2.64019 -0.00003 0.00000 0.00045 0.00045 2.64064 R4 2.89698 0.00031 0.00000 0.00329 0.00329 2.90027 R5 3.81512 -0.00208 0.00000 -0.00461 -0.00461 3.81051 R6 2.05418 0.00046 0.00000 -0.00003 -0.00003 2.05415 R7 2.88619 0.00013 0.00000 -0.00003 -0.00003 2.88615 R8 2.06584 0.00053 0.00000 0.00054 0.00054 2.06638 R9 2.07288 -0.00080 0.00000 -0.00117 -0.00117 2.07171 R10 2.06365 0.00001 0.00000 0.00012 0.00012 2.06377 R11 2.06266 0.00036 0.00000 -0.00007 -0.00007 2.06259 R12 2.06192 -0.00057 0.00000 -0.00131 -0.00131 2.06061 R13 2.62913 -0.00012 0.00000 -0.00020 -0.00020 2.62893 R14 2.05002 0.00002 0.00000 -0.00003 -0.00003 2.04999 R15 2.62584 0.00023 0.00000 0.00005 0.00005 2.62588 R16 2.04764 -0.00002 0.00000 -0.00001 -0.00001 2.04763 R17 2.63071 -0.00010 0.00000 -0.00004 -0.00004 2.63067 R18 2.04739 -0.00001 0.00000 0.00004 0.00004 2.04743 R19 2.62507 0.00006 0.00000 0.00003 0.00003 2.62511 R20 2.04774 0.00001 0.00000 -0.00009 -0.00009 2.04765 R21 2.04520 0.00027 0.00000 0.00022 0.00022 2.04542 A1 2.06192 0.00055 0.00000 0.00246 0.00246 2.06438 A2 2.15212 -0.00076 0.00000 -0.00234 -0.00235 2.14977 A3 2.06832 0.00021 0.00000 -0.00027 -0.00027 2.06805 A4 2.02436 -0.00093 0.00000 -0.00344 -0.00365 2.02071 A5 1.98432 -0.00443 0.00000 -0.03151 -0.03145 1.95286 A6 1.85511 0.00409 0.00000 0.03336 0.03343 1.88854 A7 1.92672 0.00282 0.00000 0.00854 0.00824 1.93497 A8 1.88331 -0.00100 0.00000 -0.00060 -0.00077 1.88253 A9 1.76706 -0.00021 0.00000 -0.00308 -0.00282 1.76423 A10 2.05057 -0.00011 0.00000 0.00551 0.00532 2.05589 A11 1.87932 -0.00168 0.00000 -0.00493 -0.00522 1.87409 A12 1.84302 0.00181 0.00000 0.00304 0.00289 1.84591 A13 1.86998 0.00356 0.00000 0.02837 0.02839 1.89837 A14 1.95205 -0.00356 0.00000 -0.03298 -0.03288 1.91917 A15 1.85954 -0.00006 0.00000 0.00093 0.00117 1.86072 A16 1.91489 0.00014 0.00000 -0.00146 -0.00146 1.91343 A17 1.95365 0.00101 0.00000 0.00337 0.00337 1.95702 A18 1.94151 -0.00110 0.00000 -0.00264 -0.00264 1.93887 A19 1.87712 -0.00038 0.00000 -0.00149 -0.00149 1.87562 A20 1.88282 0.00037 0.00000 0.00280 0.00280 1.88562 A21 1.89135 -0.00003 0.00000 -0.00052 -0.00052 1.89083 A22 2.11098 -0.00025 0.00000 -0.00003 -0.00003 2.11095 A23 2.08653 0.00016 0.00000 -0.00053 -0.00053 2.08601 A24 2.08567 0.00009 0.00000 0.00056 0.00056 2.08623 A25 2.09462 0.00013 0.00000 0.00022 0.00022 2.09484 A26 2.08999 -0.00009 0.00000 0.00056 0.00056 2.09055 A27 2.09853 -0.00004 0.00000 -0.00077 -0.00077 2.09776 A28 2.08613 0.00008 0.00000 0.00009 0.00009 2.08622 A29 2.09878 -0.00004 0.00000 -0.00084 -0.00084 2.09793 A30 2.09821 -0.00004 0.00000 0.00076 0.00076 2.09897 A31 2.10103 -0.00025 0.00000 -0.00038 -0.00038 2.10065 A32 2.09453 0.00008 0.00000 0.00028 0.00028 2.09480 A33 2.08760 0.00017 0.00000 0.00011 0.00011 2.08771 A34 2.10518 0.00009 0.00000 0.00036 0.00036 2.10554 A35 2.08887 -0.00019 0.00000 -0.00042 -0.00042 2.08845 A36 2.08875 0.00010 0.00000 0.00005 0.00005 2.08879 D1 1.73830 0.00081 0.00000 0.02998 0.02991 1.76821 D2 -2.28317 -0.00033 0.00000 0.00789 0.00815 -2.27502 D3 -0.35470 -0.00033 0.00000 0.00850 0.00831 -0.34639 D4 -1.35880 0.00084 0.00000 0.03394 0.03387 -1.32494 D5 0.90291 -0.00031 0.00000 0.01185 0.01211 0.91502 D6 2.83138 -0.00030 0.00000 0.01245 0.01226 2.84365 D7 -3.08297 0.00009 0.00000 0.00410 0.00411 -3.07887 D8 0.06046 0.00006 0.00000 0.00374 0.00374 0.06420 D9 0.01631 0.00004 0.00000 0.00028 0.00028 0.01659 D10 -3.12345 0.00001 0.00000 -0.00008 -0.00008 -3.12353 D11 3.08399 -0.00003 0.00000 -0.00509 -0.00508 3.07891 D12 -0.08773 0.00003 0.00000 -0.00567 -0.00566 -0.09339 D13 -0.01295 -0.00001 0.00000 -0.00118 -0.00119 -0.01414 D14 3.09851 0.00004 0.00000 -0.00176 -0.00176 3.09675 D15 1.25663 -0.00555 0.00000 0.00000 0.00000 1.25663 D16 -2.91528 -0.00227 0.00000 0.03724 0.03718 -2.87810 D17 -0.93378 -0.00223 0.00000 0.03753 0.03755 -0.89623 D18 -1.03252 -0.00104 0.00000 0.04034 0.04041 -0.99210 D19 1.07875 0.00224 0.00000 0.07758 0.07759 1.15635 D20 3.06025 0.00227 0.00000 0.07788 0.07796 3.13821 D21 -2.94890 -0.00162 0.00000 0.04018 0.04017 -2.90872 D22 -0.83763 0.00166 0.00000 0.07741 0.07735 -0.76027 D23 1.14387 0.00169 0.00000 0.07771 0.07772 1.22159 D24 3.10065 0.00033 0.00000 0.01908 0.01912 3.11977 D25 -1.10005 0.00058 0.00000 0.01839 0.01842 -1.08163 D26 1.01874 0.00047 0.00000 0.01821 0.01824 1.03698 D27 0.98453 -0.00022 0.00000 -0.00073 -0.00089 0.98364 D28 3.06701 0.00003 0.00000 -0.00143 -0.00159 3.06543 D29 -1.09739 -0.00008 0.00000 -0.00161 -0.00177 -1.09915 D30 -1.04708 -0.00035 0.00000 -0.00097 -0.00085 -1.04793 D31 1.03540 -0.00010 0.00000 -0.00167 -0.00154 1.03386 D32 -3.12900 -0.00021 0.00000 -0.00185 -0.00172 -3.13072 D33 -0.00819 -0.00005 0.00000 0.00098 0.00098 -0.00721 D34 -3.13948 -0.00003 0.00000 -0.00015 -0.00015 -3.13963 D35 3.13156 -0.00002 0.00000 0.00134 0.00134 3.13291 D36 0.00027 0.00000 0.00000 0.00021 0.00021 0.00048 D37 -0.00355 0.00002 0.00000 -0.00134 -0.00134 -0.00489 D38 -3.13348 0.00001 0.00000 -0.00195 -0.00195 -3.13543 D39 3.12770 0.00000 0.00000 -0.00020 -0.00020 3.12750 D40 -0.00224 -0.00001 0.00000 -0.00080 -0.00080 -0.00304 D41 0.00684 0.00001 0.00000 0.00045 0.00045 0.00729 D42 -3.12666 -0.00002 0.00000 -0.00017 -0.00017 -3.12684 D43 3.13678 0.00002 0.00000 0.00104 0.00104 3.13782 D44 0.00327 -0.00001 0.00000 0.00042 0.00042 0.00369 D45 0.00154 -0.00002 0.00000 0.00083 0.00083 0.00237 D46 -3.10993 -0.00007 0.00000 0.00142 0.00142 -3.10851 D47 3.13508 0.00001 0.00000 0.00145 0.00145 3.13653 D48 0.02361 -0.00004 0.00000 0.00203 0.00204 0.02565 Item Value Threshold Converged? Maximum Force 0.002936 0.000450 NO RMS Force 0.000774 0.000300 NO Maximum Displacement 0.090787 0.001800 NO RMS Displacement 0.026622 0.001200 NO Predicted change in Energy=-4.992788D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005668 0.082920 -0.132917 2 6 0 0.119679 0.193906 1.363716 3 6 0 1.406116 -0.382765 1.970353 4 6 0 2.707889 0.381434 1.737994 5 1 0 3.529437 -0.131221 2.242898 6 1 0 2.963476 0.445699 0.678812 7 1 0 2.645173 1.393982 2.137803 8 6 0 -0.814848 -0.928360 -0.656081 9 6 0 -0.911964 -1.128409 -2.029364 10 6 0 -0.204935 -0.311041 -2.902799 11 6 0 0.593449 0.709246 -2.393367 12 6 0 0.691373 0.905655 -1.021667 13 1 0 1.290813 1.721393 -0.638511 14 1 0 1.137435 1.360006 -3.067692 15 1 0 -0.282929 -0.460629 -3.973037 16 1 0 -1.546829 -1.917433 -2.414705 17 1 0 -1.376626 -1.565968 0.018211 18 1 0 1.243620 -0.481686 3.047157 19 1 0 1.493243 -1.400318 1.571764 20 35 0 -0.195441 2.078880 2.006821 21 1 0 -0.722902 -0.324262 1.814439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505968 0.000000 3 C 2.575605 1.534756 0.000000 4 C 3.309503 2.621846 1.527286 0.000000 5 H 4.264660 3.536258 2.155469 1.092101 0.000000 6 H 3.099408 2.935928 2.186276 1.091476 1.760544 7 H 3.728540 2.901295 2.172586 1.090429 1.766129 8 C 1.396839 2.492469 3.482601 4.456100 5.283212 9 C 2.425943 3.784943 4.682650 5.438377 6.242808 10 C 2.804846 4.308537 5.133053 5.522773 6.360509 11 C 2.420921 3.821741 4.571101 4.652575 5.551700 12 C 1.397368 2.554109 3.335126 3.457870 4.448270 13 H 2.149671 2.777352 3.353647 3.074308 4.092205 14 H 3.398608 4.693931 5.337727 5.149615 6.012304 15 H 3.888296 5.391794 6.179225 6.501533 7.299350 16 H 3.403402 4.638046 5.504891 6.374349 7.117043 17 H 2.149697 2.673288 3.599233 4.840794 5.574692 18 H 3.463000 2.133926 1.093479 2.145452 2.448391 19 H 2.711580 2.114595 1.096302 2.162784 2.491408 20 Br 2.932294 2.016436 2.937008 3.373858 4.337626 21 H 2.114809 1.087010 2.135520 3.503452 4.278227 6 7 8 9 10 6 H 0.000000 7 H 1.768958 0.000000 8 C 4.236238 5.017051 0.000000 9 C 4.983079 6.031663 1.391171 0.000000 10 C 4.841428 6.036380 2.408489 1.389558 0.000000 11 C 3.889058 5.020950 2.771861 2.403278 1.392092 12 C 2.875002 3.746738 2.401243 2.779130 2.412960 13 H 2.482043 3.106350 3.384569 3.861098 3.390435 14 H 4.266928 5.419558 3.855372 3.386794 2.149777 15 H 5.744587 7.025364 3.391741 2.149298 1.083453 16 H 5.957944 7.018809 2.146351 1.083559 2.149282 17 H 4.829046 5.424835 1.084808 2.144745 3.388215 18 H 3.070343 2.511852 4.260373 5.553004 6.126124 19 H 2.523238 3.074972 3.242425 4.339018 4.908365 20 Br 3.796004 2.924950 4.064259 5.204892 5.460420 21 H 3.933430 3.794845 2.544968 3.931567 4.745609 11 12 13 14 15 11 C 0.000000 12 C 1.389146 0.000000 13 H 2.142494 1.082389 0.000000 14 H 1.083570 2.142807 2.460700 0.000000 15 H 2.152209 3.395083 4.284502 2.480282 0.000000 16 H 3.388316 3.862632 4.944505 4.286405 2.479540 17 H 3.856618 3.386279 4.284071 4.940103 4.283458 18 H 5.607168 4.334168 4.294174 6.387055 7.184283 19 H 4.580628 3.561796 3.830323 5.410225 5.897680 20 Br 4.675458 3.366695 3.055247 5.295661 6.497343 21 H 4.528416 3.399466 3.775807 5.489336 5.805778 16 17 18 19 20 16 H 0.000000 17 H 2.464057 0.000000 18 H 6.299199 4.149201 0.000000 19 H 5.039979 3.267585 1.755842 0.000000 20 Br 6.111191 4.316791 3.116038 3.891754 0.000000 21 H 4.593769 2.279392 2.326280 2.475497 2.467857 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5840627 0.5563713 0.5089862 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 747.5197665484 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.04D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.006042 -0.005431 -0.021848 Rot= 0.999994 0.002842 0.001459 0.000927 Ang= 0.38 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83352212 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001222608 0.002281883 -0.000491527 2 6 -0.001495955 -0.003992404 -0.000517178 3 6 -0.000182187 0.003044584 0.002946475 4 6 0.000338767 -0.001366435 -0.002028986 5 1 0.000033212 0.000097709 -0.000003225 6 1 -0.000111009 0.000014399 -0.000102547 7 1 0.000134576 0.000000801 0.000022203 8 6 -0.000044982 0.000057672 0.000282926 9 6 0.000069464 0.000004372 -0.000069874 10 6 -0.000020689 -0.000048025 -0.000014067 11 6 0.000009399 0.000002339 0.000031181 12 6 -0.000058387 -0.000008929 0.000130923 13 1 0.000074437 -0.000025939 0.000009049 14 1 -0.000012527 0.000025063 -0.000035523 15 1 0.000030356 0.000089625 0.000008813 16 1 -0.000018521 -0.000014642 0.000071664 17 1 -0.000017429 -0.000029508 -0.000036689 18 1 -0.000119849 -0.000195343 -0.000006731 19 1 0.000120995 0.000108219 -0.000010625 20 35 0.000114911 -0.000094135 -0.000235561 21 1 -0.000067190 0.000048695 0.000049300 ------------------------------------------------------------------- Cartesian Forces: Max 0.003992404 RMS 0.000889397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002353829 RMS 0.000397317 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 13 out of 61 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= -5.14D-04 DEPred=-4.99D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 1.4733D+00 5.8504D-01 Trust test= 1.03D+00 RLast= 1.95D-01 DXMaxT set to 8.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00296 0.01463 0.01835 0.02159 Eigenvalues --- 0.02197 0.02203 0.02234 0.02264 0.02304 Eigenvalues --- 0.02599 0.02798 0.03714 0.04797 0.05269 Eigenvalues --- 0.05578 0.05736 0.08722 0.10281 0.11268 Eigenvalues --- 0.12515 0.13667 0.15117 0.15824 0.15993 Eigenvalues --- 0.15996 0.16050 0.16199 0.16470 0.17570 Eigenvalues --- 0.21345 0.22039 0.22678 0.23550 0.24520 Eigenvalues --- 0.25517 0.29442 0.30794 0.33096 0.33982 Eigenvalues --- 0.34378 0.34507 0.34595 0.35082 0.35114 Eigenvalues --- 0.35470 0.35573 0.35591 0.35593 0.35936 Eigenvalues --- 0.37620 0.42656 0.42964 0.46689 0.47210 Eigenvalues --- 0.474841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.52938691D-06 EMin= 2.26585768D-03 Quartic linear search produced a step of 0.07323. Iteration 1 RMS(Cart)= 0.00710787 RMS(Int)= 0.00001770 Iteration 2 RMS(Cart)= 0.00002501 RMS(Int)= 0.00000712 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000712 Iteration 1 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84587 -0.00016 0.00001 -0.00044 -0.00043 2.84544 R2 2.63964 -0.00013 -0.00001 -0.00032 -0.00032 2.63932 R3 2.64064 -0.00012 0.00003 -0.00003 0.00001 2.64065 R4 2.90027 -0.00014 0.00024 -0.00066 -0.00041 2.89985 R5 3.81051 -0.00018 -0.00034 0.00100 0.00067 3.81118 R6 2.05415 0.00005 -0.00000 0.00001 0.00001 2.05416 R7 2.88615 0.00003 -0.00000 -0.00002 -0.00003 2.88613 R8 2.06638 0.00003 0.00004 -0.00001 0.00003 2.06641 R9 2.07171 -0.00009 -0.00009 0.00001 -0.00008 2.07163 R10 2.06377 -0.00002 0.00001 -0.00004 -0.00003 2.06374 R11 2.06259 0.00007 -0.00000 0.00011 0.00010 2.06269 R12 2.06061 0.00000 -0.00010 0.00009 -0.00001 2.06060 R13 2.62893 0.00003 -0.00001 0.00020 0.00019 2.62912 R14 2.04999 0.00000 -0.00000 0.00001 0.00001 2.05000 R15 2.62588 0.00007 0.00000 -0.00002 -0.00001 2.62587 R16 2.04763 -0.00000 -0.00000 -0.00000 -0.00000 2.04762 R17 2.63067 -0.00001 -0.00000 0.00015 0.00015 2.63082 R18 2.04743 -0.00002 0.00000 -0.00007 -0.00007 2.04736 R19 2.62511 -0.00004 0.00000 -0.00025 -0.00024 2.62486 R20 2.04765 0.00003 -0.00001 0.00009 0.00009 2.04774 R21 2.04542 0.00002 0.00002 -0.00002 -0.00001 2.04541 A1 2.06438 -0.00005 0.00018 -0.00022 -0.00004 2.06434 A2 2.14977 -0.00012 -0.00017 -0.00010 -0.00028 2.14949 A3 2.06805 0.00017 -0.00002 0.00042 0.00040 2.06845 A4 2.02071 -0.00003 -0.00027 0.00100 0.00072 2.02143 A5 1.95286 -0.00098 -0.00230 -0.00101 -0.00331 1.94956 A6 1.88854 0.00090 0.00245 -0.00111 0.00134 1.88988 A7 1.93497 -0.00001 0.00060 -0.00103 -0.00045 1.93452 A8 1.88253 0.00019 -0.00006 0.00168 0.00161 1.88414 A9 1.76423 0.00004 -0.00021 0.00052 0.00033 1.76457 A10 2.05589 -0.00022 0.00039 -0.00000 0.00037 2.05627 A11 1.87409 0.00001 -0.00038 0.00120 0.00079 1.87489 A12 1.84591 0.00015 0.00021 -0.00074 -0.00054 1.84537 A13 1.89837 0.00101 0.00208 0.00048 0.00256 1.90092 A14 1.91917 -0.00087 -0.00241 -0.00022 -0.00262 1.91655 A15 1.86072 -0.00007 0.00009 -0.00082 -0.00071 1.86000 A16 1.91343 0.00014 -0.00011 0.00078 0.00068 1.91411 A17 1.95702 -0.00020 0.00025 -0.00172 -0.00147 1.95554 A18 1.93887 0.00017 -0.00019 0.00182 0.00163 1.94051 A19 1.87562 0.00004 -0.00011 0.00040 0.00029 1.87591 A20 1.88562 -0.00014 0.00020 -0.00108 -0.00088 1.88474 A21 1.89083 -0.00001 -0.00004 -0.00025 -0.00029 1.89054 A22 2.11095 -0.00011 -0.00000 -0.00026 -0.00027 2.11068 A23 2.08601 0.00011 -0.00004 0.00046 0.00042 2.08643 A24 2.08623 0.00001 0.00004 -0.00020 -0.00016 2.08608 A25 2.09484 0.00001 0.00002 -0.00000 0.00001 2.09485 A26 2.09055 -0.00008 0.00004 -0.00055 -0.00050 2.09005 A27 2.09776 0.00007 -0.00006 0.00054 0.00048 2.09825 A28 2.08622 0.00000 0.00001 0.00002 0.00003 2.08625 A29 2.09793 0.00009 -0.00006 0.00064 0.00057 2.09851 A30 2.09897 -0.00009 0.00006 -0.00066 -0.00061 2.09837 A31 2.10065 -0.00003 -0.00003 0.00003 0.00001 2.10065 A32 2.09480 -0.00001 0.00002 -0.00021 -0.00019 2.09462 A33 2.08771 0.00003 0.00001 0.00017 0.00018 2.08789 A34 2.10554 -0.00004 0.00003 -0.00020 -0.00017 2.10536 A35 2.08845 0.00002 -0.00003 0.00021 0.00018 2.08862 A36 2.08879 0.00002 0.00000 -0.00001 -0.00001 2.08879 D1 1.76821 0.00066 0.00219 0.00878 0.01096 1.77917 D2 -2.27502 -0.00030 0.00060 0.00727 0.00789 -2.26713 D3 -0.34639 -0.00025 0.00061 0.00677 0.00736 -0.33903 D4 -1.32494 0.00063 0.00248 0.00628 0.00876 -1.31618 D5 0.91502 -0.00033 0.00089 0.00478 0.00568 0.92070 D6 2.84365 -0.00027 0.00090 0.00427 0.00515 2.84880 D7 -3.07887 -0.00003 0.00030 -0.00251 -0.00220 -3.08107 D8 0.06420 -0.00002 0.00027 -0.00246 -0.00219 0.06201 D9 0.01659 -0.00001 0.00002 -0.00014 -0.00012 0.01647 D10 -3.12353 -0.00000 -0.00001 -0.00010 -0.00011 -3.12364 D11 3.07891 0.00004 -0.00037 0.00340 0.00303 3.08194 D12 -0.09339 0.00005 -0.00041 0.00320 0.00279 -0.09060 D13 -0.01414 0.00002 -0.00009 0.00092 0.00083 -0.01331 D14 3.09675 0.00003 -0.00013 0.00072 0.00059 3.09734 D15 1.25663 -0.00235 0.00000 0.00000 -0.00000 1.25663 D16 -2.87810 -0.00116 0.00272 0.00164 0.00436 -2.87374 D17 -0.89623 -0.00117 0.00275 0.00090 0.00365 -0.89259 D18 -0.99210 -0.00093 0.00296 0.00150 0.00446 -0.98764 D19 1.15635 0.00027 0.00568 0.00314 0.00882 1.16517 D20 3.13821 0.00026 0.00571 0.00240 0.00811 -3.13686 D21 -2.90872 -0.00107 0.00294 0.00051 0.00345 -2.90528 D22 -0.76027 0.00013 0.00566 0.00215 0.00781 -0.75247 D23 1.22159 0.00012 0.00569 0.00141 0.00710 1.22869 D24 3.11977 0.00048 0.00140 0.00681 0.00821 3.12798 D25 -1.08163 0.00050 0.00135 0.00673 0.00808 -1.07355 D26 1.03698 0.00047 0.00134 0.00650 0.00784 1.04482 D27 0.98364 -0.00021 -0.00007 0.00479 0.00471 0.98835 D28 3.06543 -0.00019 -0.00012 0.00471 0.00458 3.07001 D29 -1.09915 -0.00022 -0.00013 0.00448 0.00434 -1.09481 D30 -1.04793 -0.00021 -0.00006 0.00562 0.00557 -1.04236 D31 1.03386 -0.00020 -0.00011 0.00554 0.00544 1.03930 D32 -3.13072 -0.00023 -0.00013 0.00532 0.00520 -3.12552 D33 -0.00721 -0.00002 0.00007 -0.00064 -0.00057 -0.00778 D34 -3.13963 0.00001 -0.00001 0.00020 0.00019 -3.13944 D35 3.13291 -0.00002 0.00010 -0.00068 -0.00058 3.13232 D36 0.00048 0.00000 0.00002 0.00016 0.00018 0.00066 D37 -0.00489 0.00002 -0.00010 0.00065 0.00055 -0.00433 D38 -3.13543 0.00003 -0.00014 0.00123 0.00109 -3.13434 D39 3.12750 -0.00000 -0.00001 -0.00020 -0.00022 3.12728 D40 -0.00304 0.00001 -0.00006 0.00038 0.00032 -0.00272 D41 0.00729 -0.00001 0.00003 0.00012 0.00015 0.00744 D42 -3.12684 -0.00000 -0.00001 0.00029 0.00028 -3.12656 D43 3.13782 -0.00001 0.00008 -0.00045 -0.00037 3.13745 D44 0.00369 -0.00001 0.00003 -0.00028 -0.00025 0.00344 D45 0.00237 -0.00002 0.00006 -0.00092 -0.00086 0.00151 D46 -3.10851 -0.00002 0.00010 -0.00073 -0.00062 -3.10913 D47 3.13653 -0.00002 0.00011 -0.00109 -0.00099 3.13554 D48 0.02565 -0.00003 0.00015 -0.00090 -0.00075 0.02490 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.027494 0.001800 NO RMS Displacement 0.007111 0.001200 NO Predicted change in Energy=-5.671516D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004221 0.078433 -0.133106 2 6 0 0.120062 0.188939 1.363423 3 6 0 1.408426 -0.381791 1.971034 4 6 0 2.707072 0.388248 1.740558 5 1 0 3.532177 -0.124994 2.238990 6 1 0 2.958087 0.460248 0.680726 7 1 0 2.643862 1.398041 2.147189 8 6 0 -0.818999 -0.927783 -0.656886 9 6 0 -0.917590 -1.125607 -2.030486 10 6 0 -0.206940 -0.310562 -2.903143 11 6 0 0.597138 0.704839 -2.392692 12 6 0 0.697198 0.898497 -1.020885 13 1 0 1.301601 1.710171 -0.636905 14 1 0 1.143759 1.353895 -3.066603 15 1 0 -0.286444 -0.457277 -3.973629 16 1 0 -1.557094 -1.910727 -2.416120 17 1 0 -1.384098 -1.563264 0.016643 18 1 0 1.244565 -0.486423 3.047107 19 1 0 1.502267 -1.397295 1.568874 20 35 0 -0.199520 2.075417 2.001000 21 1 0 -0.721748 -0.329977 1.814742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505741 0.000000 3 C 2.575806 1.534537 0.000000 4 C 3.310244 2.621942 1.527273 0.000000 5 H 4.263136 3.536623 2.155937 1.092085 0.000000 6 H 3.095702 2.931565 2.185264 1.091530 1.760760 7 H 3.735432 2.906163 2.173738 1.090425 1.765550 8 C 1.396667 2.492097 3.487907 4.462382 5.288034 9 C 2.425697 3.784622 4.687832 5.445246 6.247405 10 C 2.804553 4.308133 5.135375 5.526641 6.360578 11 C 2.420692 3.821276 4.569580 4.651431 5.545769 12 C 1.397371 2.553720 3.331151 3.453335 4.439755 13 H 2.149779 2.776957 3.345005 3.061889 4.076036 14 H 3.398539 4.693635 5.334833 5.146380 6.003413 15 H 3.887963 5.391379 6.182015 6.505997 7.299926 16 H 3.402989 4.637499 5.511722 6.383290 7.124575 17 H 2.149804 2.673299 3.607453 4.849532 5.583655 18 H 3.462987 2.134341 1.093495 2.147334 2.452927 19 H 2.709984 2.113962 1.096261 2.160832 2.487637 20 Br 2.929247 2.016789 2.936708 3.370853 4.338665 21 H 2.115598 1.087017 2.136527 3.504020 4.279939 6 7 8 9 10 6 H 0.000000 7 H 1.768816 0.000000 8 C 4.240544 5.026301 0.000000 9 C 4.988635 6.041995 1.391269 0.000000 10 C 4.843104 6.045846 2.408578 1.389551 0.000000 11 C 3.883272 5.027935 2.771989 2.403357 1.392171 12 C 2.863418 3.751765 2.401384 2.779178 2.412920 13 H 2.458130 3.106489 3.384692 3.861154 3.390411 14 H 4.258270 5.425485 3.855542 3.386831 2.149772 15 H 5.747335 7.035149 3.392017 2.149608 1.083415 16 H 5.966477 7.029920 2.146129 1.083556 2.149567 17 H 4.836340 5.434429 1.084811 2.144740 3.388231 18 H 3.071173 2.513780 4.262940 5.555665 6.127256 19 H 2.521643 3.074344 3.250035 4.345677 4.909309 20 Br 3.784492 2.926608 4.057994 5.197600 5.453766 21 H 3.930857 3.797881 2.544754 3.931559 4.745929 11 12 13 14 15 11 C 0.000000 12 C 1.389017 0.000000 13 H 2.142369 1.082385 0.000000 14 H 1.083616 2.142840 2.460748 0.000000 15 H 2.151882 3.394757 4.284092 2.479621 0.000000 16 H 3.388577 3.862674 4.944557 4.286664 2.480504 17 H 3.856745 3.386521 4.284329 4.940271 4.283728 18 H 5.606218 4.331995 4.289548 6.385482 7.185790 19 H 4.575176 3.553259 3.816028 5.402335 5.899362 20 Br 4.670939 3.364674 3.057010 5.292031 6.489860 21 H 4.529107 3.400491 3.777131 5.490270 5.806112 16 17 18 19 20 16 H 0.000000 17 H 2.463533 0.000000 18 H 6.302761 4.153694 0.000000 19 H 5.050098 3.281474 1.755355 0.000000 20 Br 6.102729 4.310556 3.121337 3.891341 0.000000 21 H 4.593122 2.278786 2.325852 2.479084 2.468468 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5827355 0.5573034 0.5097277 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 747.7317621400 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.04D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.001340 -0.003674 -0.003364 Rot= 1.000000 0.000173 0.000272 -0.000268 Ang= 0.05 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83352777 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001082449 0.002113970 -0.000330274 2 6 -0.001285957 -0.003507287 -0.000537864 3 6 -0.000156032 0.002669204 0.002782624 4 6 0.000377325 -0.001207347 -0.001961699 5 1 0.000001082 0.000008799 -0.000013233 6 1 -0.000001925 -0.000010461 -0.000000874 7 1 -0.000000894 -0.000001328 0.000001969 8 6 -0.000017868 0.000003958 0.000076988 9 6 0.000019983 0.000008261 -0.000043906 10 6 -0.000028558 -0.000002066 0.000016052 11 6 0.000038047 -0.000041571 -0.000029647 12 6 -0.000049792 0.000012501 0.000085297 13 1 -0.000002906 -0.000007640 -0.000016801 14 1 -0.000007994 0.000000605 -0.000005203 15 1 0.000002042 0.000021225 -0.000004828 16 1 0.000005684 -0.000010277 0.000011658 17 1 0.000000597 0.000001411 -0.000021418 18 1 -0.000004449 -0.000015274 -0.000007536 19 1 0.000014389 -0.000004614 0.000019834 20 35 0.000015556 -0.000031514 -0.000013382 21 1 -0.000000778 -0.000000556 -0.000007757 ------------------------------------------------------------------- Cartesian Forces: Max 0.003507287 RMS 0.000800418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002087494 RMS 0.000345679 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 13 out of 61 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= -5.66D-06 DEPred=-5.67D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 3.33D-02 DXNew= 1.4733D+00 9.9866D-02 Trust test= 9.98D-01 RLast= 3.33D-02 DXMaxT set to 8.76D-01 ITU= 1 1 0 Eigenvalues --- 0.00227 0.00309 0.01478 0.01824 0.02159 Eigenvalues --- 0.02196 0.02200 0.02227 0.02262 0.02321 Eigenvalues --- 0.02602 0.02795 0.03710 0.04783 0.05262 Eigenvalues --- 0.05587 0.05710 0.08730 0.10279 0.11091 Eigenvalues --- 0.12500 0.13653 0.15112 0.15837 0.15985 Eigenvalues --- 0.15999 0.16038 0.16177 0.16454 0.17575 Eigenvalues --- 0.21401 0.22042 0.22674 0.23515 0.24178 Eigenvalues --- 0.25520 0.29443 0.30806 0.33107 0.33991 Eigenvalues --- 0.34361 0.34507 0.34601 0.35077 0.35109 Eigenvalues --- 0.35477 0.35573 0.35591 0.35594 0.35961 Eigenvalues --- 0.37504 0.42657 0.42857 0.46653 0.47222 Eigenvalues --- 0.475091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.17735428D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93167 0.06833 Iteration 1 RMS(Cart)= 0.00132000 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84544 0.00002 0.00003 0.00015 0.00018 2.84561 R2 2.63932 -0.00001 0.00002 -0.00001 0.00001 2.63933 R3 2.64065 -0.00005 -0.00000 -0.00016 -0.00016 2.64048 R4 2.89985 -0.00002 0.00003 -0.00005 -0.00002 2.89983 R5 3.81118 -0.00004 -0.00005 -0.00043 -0.00047 3.81071 R6 2.05416 -0.00000 -0.00000 -0.00000 -0.00000 2.05416 R7 2.88613 0.00001 0.00000 0.00003 0.00003 2.88616 R8 2.06641 -0.00001 -0.00000 -0.00001 -0.00002 2.06639 R9 2.07163 -0.00000 0.00001 -0.00001 -0.00000 2.07163 R10 2.06374 -0.00001 0.00000 -0.00003 -0.00003 2.06371 R11 2.06269 0.00000 -0.00001 0.00001 0.00001 2.06270 R12 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R13 2.62912 0.00002 -0.00001 0.00004 0.00003 2.62915 R14 2.05000 -0.00001 -0.00000 -0.00003 -0.00003 2.04996 R15 2.62587 -0.00001 0.00000 -0.00001 -0.00001 2.62586 R16 2.04762 0.00000 0.00000 0.00000 0.00000 2.04763 R17 2.63082 -0.00001 -0.00001 -0.00003 -0.00004 2.63078 R18 2.04736 0.00000 0.00000 -0.00000 0.00000 2.04736 R19 2.62486 0.00003 0.00002 0.00007 0.00009 2.62495 R20 2.04774 -0.00000 -0.00001 0.00000 -0.00000 2.04773 R21 2.04541 -0.00001 0.00000 -0.00003 -0.00003 2.04538 A1 2.06434 -0.00003 0.00000 -0.00022 -0.00022 2.06412 A2 2.14949 0.00002 0.00002 0.00014 0.00016 2.14965 A3 2.06845 0.00002 -0.00003 0.00009 0.00007 2.06852 A4 2.02143 0.00002 -0.00005 -0.00015 -0.00020 2.02123 A5 1.94956 -0.00076 0.00023 -0.00012 0.00011 1.94967 A6 1.88988 0.00079 -0.00009 0.00002 -0.00007 1.88980 A7 1.93452 -0.00007 0.00003 -0.00003 0.00000 1.93452 A8 1.88414 0.00008 -0.00011 0.00018 0.00007 1.88421 A9 1.76457 -0.00000 -0.00002 0.00016 0.00014 1.76470 A10 2.05627 -0.00006 -0.00003 -0.00038 -0.00041 2.05586 A11 1.87489 -0.00002 -0.00005 0.00016 0.00011 1.87500 A12 1.84537 0.00006 0.00004 0.00023 0.00027 1.84564 A13 1.90092 0.00080 -0.00017 0.00039 0.00021 1.90114 A14 1.91655 -0.00078 0.00018 -0.00024 -0.00006 1.91649 A15 1.86000 -0.00002 0.00005 -0.00016 -0.00011 1.85990 A16 1.91411 0.00002 -0.00005 0.00019 0.00015 1.91425 A17 1.95554 -0.00001 0.00010 -0.00021 -0.00011 1.95543 A18 1.94051 -0.00000 -0.00011 0.00011 0.00000 1.94051 A19 1.87591 -0.00001 -0.00002 -0.00003 -0.00005 1.87587 A20 1.88474 -0.00000 0.00006 -0.00004 0.00002 1.88476 A21 1.89054 0.00001 0.00002 -0.00003 -0.00001 1.89054 A22 2.11068 -0.00001 0.00002 -0.00006 -0.00004 2.11064 A23 2.08643 0.00002 -0.00003 0.00015 0.00012 2.08655 A24 2.08608 -0.00001 0.00001 -0.00009 -0.00008 2.08599 A25 2.09485 -0.00000 -0.00000 0.00001 0.00000 2.09485 A26 2.09005 -0.00001 0.00003 -0.00011 -0.00007 2.08997 A27 2.09825 0.00001 -0.00003 0.00010 0.00007 2.09832 A28 2.08625 -0.00000 -0.00000 -0.00002 -0.00002 2.08623 A29 2.09851 0.00002 -0.00004 0.00015 0.00011 2.09862 A30 2.09837 -0.00002 0.00004 -0.00013 -0.00009 2.09828 A31 2.10065 0.00000 -0.00000 0.00003 0.00003 2.10068 A32 2.09462 -0.00001 0.00001 -0.00005 -0.00004 2.09458 A33 2.08789 0.00001 -0.00001 0.00002 0.00001 2.08790 A34 2.10536 -0.00001 0.00001 -0.00005 -0.00004 2.10533 A35 2.08862 0.00002 -0.00001 0.00010 0.00009 2.08871 A36 2.08879 -0.00001 0.00000 -0.00004 -0.00004 2.08875 D1 1.77917 0.00050 -0.00075 -0.00134 -0.00209 1.77709 D2 -2.26713 -0.00028 -0.00054 -0.00162 -0.00216 -2.26929 D3 -0.33903 -0.00023 -0.00050 -0.00148 -0.00198 -0.34101 D4 -1.31618 0.00050 -0.00060 -0.00145 -0.00205 -1.31823 D5 0.92070 -0.00028 -0.00039 -0.00173 -0.00212 0.91858 D6 2.84880 -0.00023 -0.00035 -0.00159 -0.00194 2.84686 D7 -3.08107 -0.00000 0.00015 -0.00008 0.00007 -3.08100 D8 0.06201 -0.00000 0.00015 -0.00014 0.00001 0.06202 D9 0.01647 0.00000 0.00001 0.00003 0.00004 0.01651 D10 -3.12364 0.00000 0.00001 -0.00003 -0.00002 -3.12366 D11 3.08194 -0.00000 -0.00021 -0.00002 -0.00023 3.08171 D12 -0.09060 0.00000 -0.00019 0.00025 0.00006 -0.09055 D13 -0.01331 -0.00001 -0.00006 -0.00013 -0.00019 -0.01349 D14 3.09734 -0.00000 -0.00004 0.00014 0.00010 3.09744 D15 1.25663 -0.00209 0.00000 0.00000 0.00000 1.25663 D16 -2.87374 -0.00106 -0.00030 0.00038 0.00008 -2.87366 D17 -0.89259 -0.00107 -0.00025 0.00038 0.00013 -0.89245 D18 -0.98764 -0.00097 -0.00030 0.00032 0.00002 -0.98762 D19 1.16517 0.00005 -0.00060 0.00070 0.00010 1.16527 D20 -3.13686 0.00005 -0.00055 0.00070 0.00015 -3.13671 D21 -2.90528 -0.00098 -0.00024 0.00005 -0.00018 -2.90546 D22 -0.75247 0.00004 -0.00053 0.00043 -0.00010 -0.75257 D23 1.22869 0.00004 -0.00048 0.00044 -0.00005 1.22864 D24 3.12798 0.00041 -0.00056 0.00094 0.00037 3.12836 D25 -1.07355 0.00041 -0.00055 0.00089 0.00034 -1.07320 D26 1.04482 0.00041 -0.00054 0.00079 0.00025 1.04507 D27 0.98835 -0.00020 -0.00032 0.00067 0.00035 0.98870 D28 3.07001 -0.00021 -0.00031 0.00063 0.00032 3.07032 D29 -1.09481 -0.00021 -0.00030 0.00053 0.00023 -1.09458 D30 -1.04236 -0.00020 -0.00038 0.00077 0.00039 -1.04197 D31 1.03930 -0.00020 -0.00037 0.00073 0.00036 1.03965 D32 -3.12552 -0.00020 -0.00036 0.00063 0.00027 -3.12525 D33 -0.00778 -0.00000 0.00004 -0.00017 -0.00014 -0.00792 D34 -3.13944 -0.00000 -0.00001 -0.00009 -0.00011 -3.13955 D35 3.13232 -0.00000 0.00004 -0.00011 -0.00007 3.13225 D36 0.00066 -0.00000 -0.00001 -0.00003 -0.00005 0.00062 D37 -0.00433 0.00001 -0.00004 0.00041 0.00037 -0.00396 D38 -3.13434 0.00001 -0.00007 0.00039 0.00032 -3.13402 D39 3.12728 0.00001 0.00001 0.00033 0.00034 3.12762 D40 -0.00272 0.00001 -0.00002 0.00031 0.00029 -0.00244 D41 0.00744 -0.00001 -0.00001 -0.00051 -0.00052 0.00693 D42 -3.12656 0.00000 -0.00002 0.00004 0.00002 -3.12654 D43 3.13745 -0.00001 0.00003 -0.00049 -0.00046 3.13698 D44 0.00344 0.00000 0.00002 0.00006 0.00008 0.00352 D45 0.00151 0.00001 0.00006 0.00037 0.00043 0.00194 D46 -3.10913 0.00001 0.00004 0.00010 0.00014 -3.10899 D47 3.13554 -0.00000 0.00007 -0.00018 -0.00011 3.13543 D48 0.02490 -0.00001 0.00005 -0.00045 -0.00040 0.02450 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004130 0.001800 NO RMS Displacement 0.001320 0.001200 NO Predicted change in Energy=-1.007363D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004156 0.079156 -0.133108 2 6 0 0.119949 0.189881 1.363513 3 6 0 1.407719 -0.382055 1.971217 4 6 0 2.706842 0.387086 1.740327 5 1 0 3.531861 -0.126689 2.238320 6 1 0 2.957414 0.458941 0.680377 7 1 0 2.644471 1.396917 2.146994 8 6 0 -0.817885 -0.928072 -0.656585 9 6 0 -0.916292 -1.126333 -2.030153 10 6 0 -0.206662 -0.310640 -2.903025 11 6 0 0.596544 0.705538 -2.392810 12 6 0 0.696301 0.899758 -1.021013 13 1 0 1.299925 1.712116 -0.637297 14 1 0 1.142334 1.355094 -3.066909 15 1 0 -0.286190 -0.457423 -3.973503 16 1 0 -1.554909 -1.912313 -2.415509 17 1 0 -1.382273 -1.564068 0.017026 18 1 0 1.243821 -0.486500 3.047293 19 1 0 1.500872 -1.397692 1.569239 20 35 0 -0.197699 2.076543 2.000723 21 1 0 -0.722428 -0.328217 1.814711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505834 0.000000 3 C 2.575712 1.534525 0.000000 4 C 3.309696 2.621620 1.527288 0.000000 5 H 4.262565 3.536474 2.156046 1.092071 0.000000 6 H 3.094656 2.930918 2.185200 1.091533 1.760721 7 H 3.735048 2.905854 2.173751 1.090424 1.765552 8 C 1.396672 2.492018 3.486660 4.460777 5.286112 9 C 2.425690 3.784598 4.686783 5.443717 6.245415 10 C 2.804531 4.308195 5.135130 5.525943 6.359546 11 C 2.420630 3.821388 4.570076 4.651623 5.545814 12 C 1.397284 2.553835 3.332056 3.453998 4.440410 13 H 2.149743 2.777190 3.346867 3.064019 4.078224 14 H 3.398477 4.693787 5.335806 5.147256 6.004246 15 H 3.887942 5.391446 6.181804 6.505327 7.298879 16 H 3.402960 4.637389 5.510192 6.381279 7.121924 17 H 2.149868 2.673208 3.605562 4.847436 5.581122 18 H 3.462999 2.134407 1.093486 2.147497 2.453371 19 H 2.710014 2.114158 1.096259 2.160803 2.487576 20 Br 2.929206 2.016538 2.936484 3.370226 4.338236 21 H 2.115624 1.087016 2.136567 3.503867 4.280073 6 7 8 9 10 6 H 0.000000 7 H 1.768813 0.000000 8 C 4.238415 5.025290 0.000000 9 C 4.986548 6.041057 1.391287 0.000000 10 C 4.841942 6.045445 2.408591 1.389546 0.000000 11 C 3.883169 5.028104 2.771961 2.403318 1.392147 12 C 2.863857 3.752173 2.401360 2.779183 2.412959 13 H 2.460484 3.107963 3.384684 3.861146 3.390408 14 H 4.259079 5.426135 3.855512 3.386781 2.149725 15 H 5.746241 7.034758 3.392072 2.149669 1.083417 16 H 5.963926 7.028672 2.146100 1.083557 2.149605 17 H 4.833786 5.433127 1.084794 2.144690 3.388193 18 H 3.071246 2.513885 4.261964 5.554811 6.127081 19 H 2.521642 3.074323 3.248303 4.344184 4.909023 20 Br 3.783476 2.925956 4.058772 5.198341 5.453941 21 H 3.930339 3.797698 2.544846 3.931609 4.745878 11 12 13 14 15 11 C 0.000000 12 C 1.389064 0.000000 13 H 2.142375 1.082370 0.000000 14 H 1.083614 2.142887 2.460754 0.000000 15 H 2.151809 3.394764 4.284031 2.479478 0.000000 16 H 3.388570 3.862681 4.944552 4.286653 2.480665 17 H 3.856701 3.386508 4.284357 4.940224 4.283735 18 H 5.606661 4.332736 4.291068 6.386332 7.185635 19 H 4.575940 3.554577 3.818388 5.403726 5.899126 20 Br 4.670504 3.363770 3.055296 5.291226 6.490007 21 H 4.528970 3.400301 3.776932 5.490090 5.806067 16 17 18 19 20 16 H 0.000000 17 H 2.463393 0.000000 18 H 6.301431 4.152113 0.000000 19 H 5.047856 3.278654 1.755275 0.000000 20 Br 6.103777 4.311881 3.121294 3.891225 0.000000 21 H 4.593162 2.279121 2.326036 2.479333 2.468362 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5832347 0.5572775 0.5097560 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 747.7625222798 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.04D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.000654 0.000853 0.000122 Rot= 1.000000 0.000083 -0.000036 0.000182 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83352789 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001044648 0.002086063 -0.000261317 2 6 -0.001297756 -0.003541383 -0.000573099 3 6 -0.000119887 0.002681399 0.002773130 4 6 0.000379088 -0.001215485 -0.001954362 5 1 0.000002905 0.000001564 -0.000003512 6 1 -0.000004274 -0.000006472 -0.000003978 7 1 0.000001862 -0.000004831 0.000001666 8 6 -0.000001866 -0.000002243 0.000024077 9 6 0.000001138 0.000005776 -0.000018015 10 6 -0.000002742 -0.000008930 0.000008835 11 6 -0.000000140 0.000003849 -0.000010521 12 6 -0.000004680 -0.000000860 0.000022259 13 1 0.000001730 -0.000001327 -0.000005507 14 1 0.000000660 -0.000001459 -0.000002113 15 1 0.000003330 0.000005964 -0.000001695 16 1 0.000000387 -0.000002516 0.000004443 17 1 -0.000000469 -0.000000163 -0.000006566 18 1 0.000000800 -0.000000506 0.000000685 19 1 -0.000002087 0.000001266 0.000005595 20 35 0.000000180 0.000001015 0.000003400 21 1 -0.000002830 -0.000000721 -0.000003405 ------------------------------------------------------------------- Cartesian Forces: Max 0.003541383 RMS 0.000800818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002085358 RMS 0.000345035 Search for a local minimum. Step number 4 out of a maximum of 115 on scan point 13 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.17D-07 DEPred=-1.01D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 5.37D-03 DXMaxT set to 8.76D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00204 0.00316 0.01484 0.01804 0.02159 Eigenvalues --- 0.02176 0.02200 0.02232 0.02270 0.02347 Eigenvalues --- 0.02630 0.02837 0.03715 0.04795 0.05301 Eigenvalues --- 0.05569 0.05741 0.08725 0.10225 0.11132 Eigenvalues --- 0.12570 0.13556 0.15035 0.15384 0.15887 Eigenvalues --- 0.15999 0.16020 0.16167 0.16489 0.17488 Eigenvalues --- 0.21204 0.22022 0.22322 0.23203 0.23678 Eigenvalues --- 0.25521 0.29436 0.30773 0.33113 0.33995 Eigenvalues --- 0.34311 0.34508 0.34613 0.35051 0.35108 Eigenvalues --- 0.35458 0.35574 0.35591 0.35595 0.35942 Eigenvalues --- 0.37476 0.42653 0.42829 0.46512 0.47108 Eigenvalues --- 0.473481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.01136834D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.31218 -0.29376 -0.01842 Iteration 1 RMS(Cart)= 0.00034488 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84561 0.00000 0.00005 0.00000 0.00005 2.84566 R2 2.63933 -0.00000 -0.00000 0.00000 -0.00000 2.63933 R3 2.64048 -0.00001 -0.00005 0.00002 -0.00003 2.64045 R4 2.89983 -0.00000 -0.00001 0.00000 -0.00001 2.89982 R5 3.81071 0.00000 -0.00014 0.00009 -0.00004 3.81066 R6 2.05416 0.00000 -0.00000 0.00001 0.00001 2.05417 R7 2.88616 0.00000 0.00001 0.00000 0.00001 2.88617 R8 2.06639 0.00000 -0.00000 0.00001 0.00000 2.06639 R9 2.07163 -0.00000 -0.00000 -0.00001 -0.00001 2.07162 R10 2.06371 -0.00000 -0.00001 0.00001 -0.00000 2.06371 R11 2.06270 0.00000 0.00000 0.00001 0.00001 2.06271 R12 2.06060 -0.00000 -0.00000 -0.00001 -0.00001 2.06059 R13 2.62915 0.00001 0.00001 0.00001 0.00002 2.62917 R14 2.04996 -0.00000 -0.00001 -0.00000 -0.00001 2.04995 R15 2.62586 -0.00000 -0.00000 -0.00000 -0.00001 2.62585 R16 2.04763 0.00000 0.00000 0.00000 0.00000 2.04763 R17 2.63078 -0.00000 -0.00001 0.00000 -0.00001 2.63077 R18 2.04736 0.00000 -0.00000 0.00000 0.00000 2.04736 R19 2.62495 0.00001 0.00002 0.00000 0.00003 2.62498 R20 2.04773 0.00000 0.00000 0.00000 0.00000 2.04774 R21 2.04538 -0.00000 -0.00001 0.00000 -0.00001 2.04538 A1 2.06412 -0.00001 -0.00007 0.00001 -0.00006 2.06406 A2 2.14965 0.00000 0.00004 -0.00001 0.00003 2.14968 A3 2.06852 0.00001 0.00003 0.00000 0.00003 2.06855 A4 2.02123 0.00000 -0.00005 0.00004 -0.00001 2.02122 A5 1.94967 -0.00075 -0.00003 0.00010 0.00007 1.94974 A6 1.88980 0.00080 0.00000 -0.00007 -0.00007 1.88974 A7 1.93452 -0.00006 -0.00001 -0.00000 -0.00001 1.93451 A8 1.88421 0.00008 0.00005 -0.00003 0.00002 1.88423 A9 1.76470 -0.00001 0.00005 -0.00005 -0.00000 1.76470 A10 2.05586 -0.00000 -0.00012 -0.00000 -0.00012 2.05573 A11 1.87500 -0.00003 0.00005 -0.00000 0.00005 1.87504 A12 1.84564 0.00003 0.00007 -0.00003 0.00005 1.84569 A13 1.90114 0.00078 0.00011 -0.00008 0.00003 1.90117 A14 1.91649 -0.00079 -0.00007 0.00010 0.00003 1.91653 A15 1.85990 -0.00000 -0.00005 0.00002 -0.00002 1.85987 A16 1.91425 0.00001 0.00006 0.00001 0.00007 1.91432 A17 1.95543 -0.00001 -0.00006 -0.00005 -0.00011 1.95532 A18 1.94051 0.00000 0.00003 0.00000 0.00003 1.94054 A19 1.87587 -0.00000 -0.00001 -0.00002 -0.00002 1.87584 A20 1.88476 -0.00000 -0.00001 0.00001 0.00000 1.88476 A21 1.89054 0.00001 -0.00001 0.00004 0.00003 1.89057 A22 2.11064 -0.00000 -0.00002 -0.00001 -0.00002 2.11062 A23 2.08655 0.00001 0.00005 0.00001 0.00006 2.08660 A24 2.08599 -0.00000 -0.00003 -0.00001 -0.00003 2.08596 A25 2.09485 -0.00000 0.00000 -0.00000 -0.00000 2.09485 A26 2.08997 -0.00000 -0.00003 -0.00001 -0.00004 2.08993 A27 2.09832 0.00001 0.00003 0.00001 0.00004 2.09836 A28 2.08623 0.00000 -0.00001 0.00002 0.00001 2.08624 A29 2.09862 0.00001 0.00004 -0.00000 0.00004 2.09866 A30 2.09828 -0.00001 -0.00004 -0.00002 -0.00005 2.09823 A31 2.10068 -0.00000 0.00001 -0.00001 -0.00000 2.10068 A32 2.09458 -0.00000 -0.00002 0.00000 -0.00002 2.09456 A33 2.08790 0.00000 0.00001 0.00001 0.00002 2.08792 A34 2.10533 -0.00000 -0.00002 0.00000 -0.00001 2.10531 A35 2.08871 0.00001 0.00003 0.00001 0.00004 2.08875 A36 2.08875 -0.00000 -0.00001 -0.00002 -0.00003 2.08872 D1 1.77709 0.00050 -0.00045 -0.00005 -0.00050 1.77658 D2 -2.26929 -0.00027 -0.00053 0.00007 -0.00046 -2.26975 D3 -0.34101 -0.00023 -0.00048 0.00002 -0.00047 -0.34148 D4 -1.31823 0.00050 -0.00048 -0.00007 -0.00055 -1.31878 D5 0.91858 -0.00027 -0.00056 0.00005 -0.00050 0.91808 D6 2.84686 -0.00023 -0.00051 0.00000 -0.00051 2.84635 D7 -3.08100 -0.00000 -0.00002 -0.00004 -0.00006 -3.08106 D8 0.06202 -0.00000 -0.00004 -0.00001 -0.00005 0.06198 D9 0.01651 -0.00000 0.00001 -0.00003 -0.00002 0.01649 D10 -3.12366 0.00000 -0.00001 0.00000 -0.00000 -3.12366 D11 3.08171 0.00000 -0.00002 0.00009 0.00007 3.08178 D12 -0.09055 0.00000 0.00007 0.00004 0.00011 -0.09044 D13 -0.01349 0.00000 -0.00004 0.00007 0.00003 -0.01346 D14 3.09744 0.00000 0.00004 0.00002 0.00007 3.09750 D15 1.25663 -0.00209 0.00000 0.00000 0.00000 1.25663 D16 -2.87366 -0.00106 0.00011 -0.00012 -0.00001 -2.87367 D17 -0.89245 -0.00107 0.00011 -0.00011 0.00000 -0.89245 D18 -0.98762 -0.00098 0.00009 -0.00017 -0.00008 -0.98770 D19 1.16527 0.00005 0.00019 -0.00029 -0.00009 1.16517 D20 -3.13671 0.00004 0.00020 -0.00027 -0.00008 -3.13679 D21 -2.90546 -0.00098 0.00001 -0.00009 -0.00008 -2.90554 D22 -0.75257 0.00004 0.00011 -0.00020 -0.00009 -0.75266 D23 1.22864 0.00004 0.00012 -0.00019 -0.00008 1.22856 D24 3.12836 0.00042 0.00027 0.00017 0.00044 3.12880 D25 -1.07320 0.00041 0.00026 0.00013 0.00039 -1.07282 D26 1.04507 0.00041 0.00022 0.00015 0.00037 1.04544 D27 0.98870 -0.00021 0.00020 0.00025 0.00044 0.98914 D28 3.07032 -0.00021 0.00018 0.00021 0.00039 3.07072 D29 -1.09458 -0.00021 0.00015 0.00022 0.00038 -1.09421 D30 -1.04197 -0.00020 0.00022 0.00021 0.00043 -1.04154 D31 1.03965 -0.00021 0.00021 0.00017 0.00038 1.04004 D32 -3.12525 -0.00021 0.00018 0.00019 0.00037 -3.12489 D33 -0.00792 -0.00000 -0.00005 0.00004 -0.00001 -0.00793 D34 -3.13955 -0.00000 -0.00003 -0.00001 -0.00004 -3.13958 D35 3.13225 -0.00000 -0.00003 0.00001 -0.00002 3.13223 D36 0.00062 -0.00000 -0.00001 -0.00004 -0.00005 0.00057 D37 -0.00396 -0.00000 0.00013 -0.00011 0.00002 -0.00394 D38 -3.13402 0.00000 0.00012 -0.00007 0.00005 -3.13397 D39 3.12762 0.00000 0.00010 -0.00005 0.00005 3.12767 D40 -0.00244 0.00000 0.00010 -0.00002 0.00008 -0.00236 D41 0.00693 0.00000 -0.00016 0.00015 -0.00001 0.00692 D42 -3.12654 -0.00000 0.00001 -0.00004 -0.00002 -3.12656 D43 3.13698 -0.00000 -0.00015 0.00012 -0.00003 3.13695 D44 0.00352 -0.00000 0.00002 -0.00007 -0.00005 0.00347 D45 0.00194 -0.00000 0.00012 -0.00014 -0.00002 0.00191 D46 -3.10899 -0.00000 0.00003 -0.00009 -0.00006 -3.10905 D47 3.13543 0.00000 -0.00005 0.00005 -0.00000 3.13543 D48 0.02450 -0.00000 -0.00014 0.00010 -0.00004 0.02447 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001005 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-7.227831D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5058 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3967 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3973 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5345 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0165 -DE/DX = 0.0 ! ! R6 R(2,21) 1.087 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5273 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0935 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0963 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0921 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0915 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0904 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3913 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0848 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3895 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0836 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3921 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3891 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0824 -DE/DX = 0.0 ! ! A1 A(2,1,8) 118.2653 -DE/DX = 0.0 ! ! A2 A(2,1,12) 123.1658 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.5173 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.8079 -DE/DX = 0.0 ! ! A5 A(1,2,20) 111.7077 -DE/DX = -0.0008 ! ! A6 A(1,2,21) 108.2778 -DE/DX = 0.0008 ! ! A7 A(3,2,20) 110.84 -DE/DX = -0.0001 ! ! A8 A(3,2,21) 107.9573 -DE/DX = 0.0001 ! ! A9 A(20,2,21) 101.1101 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.7919 -DE/DX = 0.0 ! ! A11 A(2,3,18) 107.4294 -DE/DX = 0.0 ! ! A12 A(2,3,19) 105.7475 -DE/DX = 0.0 ! ! A13 A(4,3,18) 108.9271 -DE/DX = 0.0008 ! ! A14 A(4,3,19) 109.8069 -DE/DX = -0.0008 ! ! A15 A(18,3,19) 106.5641 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.6785 -DE/DX = 0.0 ! ! A17 A(3,4,6) 112.0379 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.1828 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.4792 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.989 -DE/DX = 0.0 ! ! A21 A(6,4,7) 108.3198 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.931 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.5504 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.5185 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.0263 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7465 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.2247 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.5322 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2418 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.2227 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.3602 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0103 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.6279 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6263 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.6743 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.6763 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 101.8195 -DE/DX = 0.0005 ! ! D2 D(8,1,2,20) -130.0207 -DE/DX = -0.0003 ! ! D3 D(8,1,2,21) -19.5387 -DE/DX = -0.0002 ! ! D4 D(12,1,2,3) -75.5289 -DE/DX = 0.0005 ! ! D5 D(12,1,2,20) 52.6309 -DE/DX = -0.0003 ! ! D6 D(12,1,2,21) 163.1129 -DE/DX = -0.0002 ! ! D7 D(2,1,8,9) -176.5282 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 3.5537 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.9458 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -178.9723 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 176.569 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -5.1879 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.7731 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 177.47 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 71.9998 -DE/DX = -0.0021 ! ! D16 D(1,2,3,18) -164.6487 -DE/DX = -0.0011 ! ! D17 D(1,2,3,19) -51.1338 -DE/DX = -0.0011 ! ! D18 D(20,2,3,4) -56.5867 -DE/DX = -0.001 ! ! D19 D(20,2,3,18) 66.7648 -DE/DX = 0.0 ! ! D20 D(20,2,3,19) -179.7203 -DE/DX = 0.0 ! ! D21 D(21,2,3,4) -166.4705 -DE/DX = -0.001 ! ! D22 D(21,2,3,18) -43.119 -DE/DX = 0.0 ! ! D23 D(21,2,3,19) 70.3959 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) 179.2417 -DE/DX = 0.0004 ! ! D25 D(2,3,4,6) -61.49 -DE/DX = 0.0004 ! ! D26 D(2,3,4,7) 59.8783 -DE/DX = 0.0004 ! ! D27 D(18,3,4,5) 56.6484 -DE/DX = -0.0002 ! ! D28 D(18,3,4,6) 175.9166 -DE/DX = -0.0002 ! ! D29 D(18,3,4,7) -62.7151 -DE/DX = -0.0002 ! ! D30 D(19,3,4,5) -59.7005 -DE/DX = -0.0002 ! ! D31 D(19,3,4,6) 59.5678 -DE/DX = -0.0002 ! ! D32 D(19,3,4,7) -179.0639 -DE/DX = -0.0002 ! ! D33 D(1,8,9,10) -0.4535 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) -179.8827 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.4646 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) 0.0354 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.227 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.566 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.1995 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) -0.1395 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.3968 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.1375 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.736 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.2017 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) 0.1109 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.1321 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.647 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 1.404 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01733463 RMS(Int)= 0.00825385 Iteration 2 RMS(Cart)= 0.00019608 RMS(Int)= 0.00825286 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00825286 Iteration 1 RMS(Cart)= 0.01130579 RMS(Int)= 0.00538255 Iteration 2 RMS(Cart)= 0.00737452 RMS(Int)= 0.00596194 Iteration 3 RMS(Cart)= 0.00481007 RMS(Int)= 0.00684931 Iteration 4 RMS(Cart)= 0.00313759 RMS(Int)= 0.00757242 Iteration 5 RMS(Cart)= 0.00204678 RMS(Int)= 0.00808867 Iteration 6 RMS(Cart)= 0.00133529 RMS(Int)= 0.00844079 Iteration 7 RMS(Cart)= 0.00087116 RMS(Int)= 0.00867620 Iteration 8 RMS(Cart)= 0.00056838 RMS(Int)= 0.00883201 Iteration 9 RMS(Cart)= 0.00037084 RMS(Int)= 0.00893456 Iteration 10 RMS(Cart)= 0.00024196 RMS(Int)= 0.00900183 Iteration 11 RMS(Cart)= 0.00015787 RMS(Int)= 0.00904588 Iteration 12 RMS(Cart)= 0.00010301 RMS(Int)= 0.00907468 Iteration 13 RMS(Cart)= 0.00006721 RMS(Int)= 0.00909350 Iteration 14 RMS(Cart)= 0.00004385 RMS(Int)= 0.00910579 Iteration 15 RMS(Cart)= 0.00002861 RMS(Int)= 0.00911382 Iteration 16 RMS(Cart)= 0.00001867 RMS(Int)= 0.00911906 Iteration 17 RMS(Cart)= 0.00001218 RMS(Int)= 0.00912247 Iteration 18 RMS(Cart)= 0.00000795 RMS(Int)= 0.00912471 Iteration 19 RMS(Cart)= 0.00000519 RMS(Int)= 0.00912616 Iteration 20 RMS(Cart)= 0.00000338 RMS(Int)= 0.00912711 Iteration 21 RMS(Cart)= 0.00000221 RMS(Int)= 0.00912773 Iteration 22 RMS(Cart)= 0.00000144 RMS(Int)= 0.00912813 Iteration 23 RMS(Cart)= 0.00000094 RMS(Int)= 0.00912840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003520 0.087045 -0.153418 2 6 0 0.146236 0.210012 1.340626 3 6 0 1.422221 -0.394690 1.941508 4 6 0 2.717468 0.404142 1.808217 5 1 0 3.530351 -0.127357 2.307604 6 1 0 3.008050 0.542128 0.764885 7 1 0 2.623716 1.387279 2.270920 8 6 0 -0.821663 -0.920406 -0.658246 9 6 0 -0.937734 -1.129978 -2.028779 10 6 0 -0.234573 -0.325540 -2.917208 11 6 0 0.579975 0.690784 -2.425576 12 6 0 0.697374 0.896287 -1.056793 13 1 0 1.309824 1.708730 -0.687488 14 1 0 1.120879 1.331633 -3.111855 15 1 0 -0.327832 -0.481057 -3.985354 16 1 0 -1.584985 -1.915941 -2.399521 17 1 0 -1.381118 -1.547631 0.027600 18 1 0 1.247879 -0.534317 3.011997 19 1 0 1.508953 -1.396717 1.505256 20 35 0 -0.166454 2.075782 2.039082 21 1 0 -0.702528 -0.319161 1.766372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505874 0.000000 3 C 2.575558 1.534556 0.000000 4 C 3.363641 2.620604 1.527601 0.000000 5 H 4.305943 3.535690 2.156318 1.092089 0.000000 6 H 3.174521 2.937986 2.185618 1.091796 1.760963 7 H 3.799138 2.896431 2.174285 1.090616 1.765632 8 C 1.396687 2.492020 3.474207 4.512573 5.325901 9 C 2.425712 3.784633 4.676881 5.516934 6.306604 10 C 2.804541 4.308246 5.133895 5.619309 6.443028 11 C 2.420640 3.821459 4.578106 4.751425 5.637116 12 C 1.397280 2.553888 3.343925 3.539953 4.515836 13 H 2.149772 2.777290 3.368773 3.148326 4.156024 14 H 3.398505 4.693885 5.348596 5.255135 6.107762 15 H 3.887964 5.391510 6.180440 6.604763 7.389994 16 H 3.402981 4.637402 5.495637 6.449725 7.177934 17 H 2.149920 2.673229 3.584833 4.876313 5.598047 18 H 3.457511 2.135679 1.093544 2.118841 2.423110 19 H 2.686834 2.113215 1.096310 2.189837 2.518152 20 Br 2.964966 2.016610 2.938816 3.341360 4.311878 21 H 2.085450 1.087052 2.133292 3.495896 4.271649 6 7 8 9 10 6 H 0.000000 7 H 1.769218 0.000000 8 C 4.339471 5.077013 0.000000 9 C 5.115634 6.124370 1.391313 0.000000 10 C 4.982496 6.166056 2.408620 1.389554 0.000000 11 C 4.012068 5.169048 2.771998 2.403343 1.392159 12 C 2.963641 3.876279 2.401392 2.779223 2.412993 13 H 2.520778 3.252971 3.384737 3.861196 3.390438 14 H 4.383361 5.588907 3.855560 3.386808 2.149735 15 H 5.894047 7.165422 3.392129 2.149713 1.083429 16 H 6.095207 7.101933 2.146110 1.083570 2.149648 17 H 4.916857 5.448383 1.084798 2.144695 3.388210 18 H 3.050647 2.476823 4.231165 5.526404 6.115287 19 H 2.560187 3.095088 3.215491 4.306602 4.872935 20 Br 3.748753 2.883198 4.084363 5.236340 5.507795 21 H 3.938678 3.772321 2.500893 3.887919 4.706904 11 12 13 14 15 11 C 0.000000 12 C 1.389093 0.000000 13 H 2.142392 1.082379 0.000000 14 H 1.083625 2.142933 2.460784 0.000000 15 H 2.151797 3.394789 4.284040 2.479437 0.000000 16 H 3.388620 3.862733 4.944615 4.286707 2.480765 17 H 3.856742 3.386558 4.284437 4.940276 4.283783 18 H 5.613749 4.347958 4.326810 6.403083 7.172770 19 H 4.546658 3.532792 3.806780 5.377007 5.861656 20 Br 4.733767 3.423719 3.122228 5.361263 6.546549 21 H 4.498581 3.377469 3.766076 5.463244 5.766191 16 17 18 19 20 16 H 0.000000 17 H 2.463358 0.000000 18 H 6.262471 4.104274 0.000000 19 H 5.008925 3.249424 1.755609 0.000000 20 Br 6.135738 4.318633 3.124023 3.892327 0.000000 21 H 4.547868 2.234491 2.324212 2.473854 2.469311 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5992620 0.5468152 0.5013315 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 745.3778990374 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.05D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.010398 0.003699 0.015405 Rot= 0.999994 -0.001372 -0.002753 0.001501 Ang= -0.39 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83221479 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003140375 0.006407448 -0.001270705 2 6 -0.005230879 -0.008704310 0.000256214 3 6 -0.000393118 0.005935974 0.007731294 4 6 0.001632807 -0.003259696 -0.005940170 5 1 0.000089808 -0.000061477 -0.000150603 6 1 0.000486961 0.000483431 -0.000192717 7 1 -0.000505278 -0.000642866 -0.000161363 8 6 -0.000116292 0.000081938 0.000041031 9 6 0.000137069 -0.000038137 0.000168186 10 6 0.000098039 0.000123104 0.000027039 11 6 0.000082225 0.000136016 -0.000215595 12 6 -0.000184961 -0.000155493 0.000042372 13 1 0.000237020 0.000081408 0.000230544 14 1 -0.000009860 -0.000018069 -0.000042403 15 1 0.000002232 0.000004691 0.000013112 16 1 0.000017084 -0.000000845 0.000032416 17 1 -0.000065518 0.000002701 -0.000016843 18 1 -0.002506136 -0.001588882 -0.000084590 19 1 0.002675699 0.001352157 -0.000560550 20 35 0.000076624 -0.001082522 -0.002919651 21 1 0.000336099 0.000943429 0.003012982 ------------------------------------------------------------------- Cartesian Forces: Max 0.008704310 RMS 0.002319524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006602298 RMS 0.001338933 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 14 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00203 0.00316 0.01481 0.01803 0.02159 Eigenvalues --- 0.02176 0.02200 0.02232 0.02270 0.02346 Eigenvalues --- 0.02629 0.02836 0.03715 0.04847 0.05239 Eigenvalues --- 0.05568 0.05716 0.08704 0.10150 0.11152 Eigenvalues --- 0.12598 0.13554 0.15018 0.15380 0.15885 Eigenvalues --- 0.15999 0.16020 0.16166 0.16495 0.17616 Eigenvalues --- 0.21220 0.22023 0.22340 0.23215 0.23662 Eigenvalues --- 0.25483 0.29435 0.30739 0.33129 0.33994 Eigenvalues --- 0.34296 0.34510 0.34613 0.35053 0.35108 Eigenvalues --- 0.35459 0.35574 0.35591 0.35595 0.35942 Eigenvalues --- 0.37462 0.42654 0.42834 0.46512 0.47110 Eigenvalues --- 0.473481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.97306880D-04 EMin= 2.03490407D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03006889 RMS(Int)= 0.00048800 Iteration 2 RMS(Cart)= 0.00058963 RMS(Int)= 0.00009309 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00009309 Iteration 1 RMS(Cart)= 0.00000559 RMS(Int)= 0.00000263 Iteration 2 RMS(Cart)= 0.00000364 RMS(Int)= 0.00000292 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000335 Iteration 4 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000370 Iteration 5 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000396 Iteration 6 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84569 0.00012 0.00000 0.00022 0.00022 2.84591 R2 2.63936 -0.00018 0.00000 -0.00038 -0.00038 2.63898 R3 2.64048 -0.00003 0.00000 0.00030 0.00030 2.64078 R4 2.89989 0.00061 0.00000 0.00376 0.00376 2.90365 R5 3.81084 -0.00202 0.00000 -0.00411 -0.00411 3.80673 R6 2.05423 0.00046 0.00000 0.00007 0.00007 2.05430 R7 2.88675 0.00019 0.00000 0.00025 0.00025 2.88700 R8 2.06650 0.00052 0.00000 0.00064 0.00064 2.06714 R9 2.07173 -0.00080 0.00000 -0.00142 -0.00142 2.07031 R10 2.06375 0.00003 0.00000 0.00013 0.00013 2.06388 R11 2.06320 0.00038 0.00000 0.00018 0.00018 2.06338 R12 2.06096 -0.00060 0.00000 -0.00151 -0.00151 2.05946 R13 2.62920 -0.00009 0.00000 0.00019 0.00019 2.62939 R14 2.04997 0.00002 0.00000 -0.00010 -0.00010 2.04987 R15 2.62588 0.00020 0.00000 -0.00008 -0.00008 2.62580 R16 2.04765 -0.00002 0.00000 -0.00001 -0.00001 2.04764 R17 2.63080 -0.00008 0.00000 0.00012 0.00012 2.63092 R18 2.04738 -0.00001 0.00000 -0.00001 -0.00001 2.04737 R19 2.62501 0.00005 0.00000 -0.00006 -0.00006 2.62495 R20 2.04776 0.00001 0.00000 0.00000 0.00000 2.04776 R21 2.04540 0.00027 0.00000 0.00023 0.00023 2.04563 A1 2.06406 0.00055 0.00000 0.00219 0.00219 2.06625 A2 2.14968 -0.00074 0.00000 -0.00250 -0.00250 2.14718 A3 2.06855 0.00019 0.00000 0.00023 0.00023 2.06878 A4 2.02096 -0.00085 0.00000 -0.00214 -0.00236 2.01860 A5 1.98721 -0.00484 0.00000 -0.03305 -0.03298 1.95423 A6 1.84921 0.00449 0.00000 0.03307 0.03312 1.88232 A7 1.93681 0.00287 0.00000 0.00878 0.00848 1.94529 A8 1.87973 -0.00095 0.00000 0.00051 0.00031 1.88005 A9 1.76570 -0.00029 0.00000 -0.00347 -0.00320 1.76250 A10 2.05420 0.00020 0.00000 0.00609 0.00589 2.06009 A11 1.87660 -0.00177 0.00000 -0.00475 -0.00507 1.87154 A12 1.84433 0.00177 0.00000 0.00339 0.00324 1.84757 A13 1.86227 0.00389 0.00000 0.02937 0.02938 1.89165 A14 1.95644 -0.00406 0.00000 -0.03395 -0.03383 1.92262 A15 1.86027 -0.00006 0.00000 -0.00013 0.00013 1.86040 A16 1.91423 0.00010 0.00000 -0.00060 -0.00060 1.91363 A17 1.95534 0.00099 0.00000 0.00136 0.00136 1.95670 A18 1.94066 -0.00103 0.00000 -0.00081 -0.00081 1.93986 A19 1.87589 -0.00035 0.00000 -0.00113 -0.00113 1.87476 A20 1.88462 0.00035 0.00000 0.00183 0.00183 1.88645 A21 1.89059 -0.00006 0.00000 -0.00064 -0.00064 1.88996 A22 2.11062 -0.00024 0.00000 -0.00037 -0.00037 2.11025 A23 2.08660 0.00016 0.00000 0.00025 0.00025 2.08685 A24 2.08596 0.00008 0.00000 0.00013 0.00013 2.08608 A25 2.09485 0.00012 0.00000 0.00020 0.00020 2.09505 A26 2.08993 -0.00009 0.00000 -0.00020 -0.00020 2.08973 A27 2.09836 -0.00003 0.00000 0.00001 0.00001 2.09837 A28 2.08624 0.00008 0.00000 0.00021 0.00021 2.08645 A29 2.09866 -0.00003 0.00000 0.00002 0.00002 2.09868 A30 2.09823 -0.00004 0.00000 -0.00022 -0.00022 2.09800 A31 2.10068 -0.00025 0.00000 -0.00043 -0.00043 2.10024 A32 2.09456 0.00008 0.00000 0.00001 0.00001 2.09457 A33 2.08792 0.00017 0.00000 0.00043 0.00043 2.08835 A34 2.10531 0.00010 0.00000 0.00017 0.00017 2.10548 A35 2.08875 -0.00019 0.00000 0.00002 0.00002 2.08878 A36 2.08872 0.00009 0.00000 -0.00019 -0.00019 2.08853 D1 1.75150 0.00106 0.00000 0.03701 0.03694 1.78844 D2 -2.25545 -0.00042 0.00000 0.01452 0.01480 -2.24065 D3 -0.33064 -0.00044 0.00000 0.01401 0.01381 -0.31683 D4 -1.34386 0.00109 0.00000 0.03904 0.03897 -1.30489 D5 0.93238 -0.00039 0.00000 0.01656 0.01683 0.94921 D6 2.85719 -0.00041 0.00000 0.01605 0.01584 2.87303 D7 -3.08106 0.00010 0.00000 0.00174 0.00174 -3.07931 D8 0.06198 0.00007 0.00000 0.00157 0.00157 0.06355 D9 0.01649 0.00004 0.00000 -0.00028 -0.00028 0.01621 D10 -3.12366 0.00001 0.00000 -0.00045 -0.00045 -3.12411 D11 3.08178 -0.00003 0.00000 -0.00174 -0.00173 3.08005 D12 -0.09044 0.00004 0.00000 -0.00136 -0.00135 -0.09179 D13 -0.01346 -0.00001 0.00000 0.00025 0.00025 -0.01321 D14 3.09750 0.00007 0.00000 0.00063 0.00063 3.09814 D15 1.36135 -0.00660 0.00000 0.00000 0.00000 1.36135 D16 -2.82041 -0.00276 0.00000 0.03897 0.03891 -2.78150 D17 -0.83867 -0.00279 0.00000 0.03830 0.03831 -0.80036 D18 -0.93872 -0.00157 0.00000 0.04155 0.04162 -0.89710 D19 1.16270 0.00228 0.00000 0.08052 0.08053 1.24323 D20 -3.13875 0.00224 0.00000 0.07985 0.07994 -3.05882 D21 -2.85648 -0.00210 0.00000 0.04115 0.04115 -2.81533 D22 -0.75506 0.00174 0.00000 0.08012 0.08006 -0.67500 D23 1.22668 0.00171 0.00000 0.07945 0.07946 1.30614 D24 3.10812 0.00055 0.00000 0.02653 0.02657 3.13469 D25 -1.09349 0.00080 0.00000 0.02559 0.02563 -1.06785 D26 1.02492 0.00069 0.00000 0.02515 0.02519 1.05011 D27 0.99924 -0.00034 0.00000 0.00550 0.00532 1.00456 D28 3.08082 -0.00009 0.00000 0.00456 0.00438 3.08521 D29 -1.08396 -0.00020 0.00000 0.00411 0.00394 -1.08002 D30 -1.03099 -0.00043 0.00000 0.00617 0.00630 -1.02469 D31 1.05059 -0.00017 0.00000 0.00523 0.00536 1.05595 D32 -3.11419 -0.00028 0.00000 0.00479 0.00492 -3.10927 D33 -0.00793 -0.00005 0.00000 0.00046 0.00046 -0.00746 D34 -3.13958 -0.00003 0.00000 -0.00024 -0.00024 -3.13982 D35 3.13223 -0.00002 0.00000 0.00064 0.00064 3.13286 D36 0.00057 0.00000 0.00000 -0.00007 -0.00007 0.00050 D37 -0.00394 0.00002 0.00000 -0.00062 -0.00062 -0.00456 D38 -3.13397 0.00001 0.00000 -0.00083 -0.00083 -3.13480 D39 3.12767 0.00000 0.00000 0.00008 0.00008 3.12775 D40 -0.00236 -0.00001 0.00000 -0.00013 -0.00013 -0.00248 D41 0.00692 0.00001 0.00000 0.00060 0.00060 0.00752 D42 -3.12656 -0.00003 0.00000 -0.00070 -0.00069 -3.12726 D43 3.13695 0.00002 0.00000 0.00082 0.00082 3.13777 D44 0.00347 -0.00002 0.00000 -0.00048 -0.00048 0.00298 D45 0.00191 -0.00002 0.00000 -0.00043 -0.00043 0.00149 D46 -3.10905 -0.00009 0.00000 -0.00081 -0.00081 -3.10986 D47 3.13543 0.00002 0.00000 0.00087 0.00087 3.13630 D48 0.02447 -0.00006 0.00000 0.00048 0.00048 0.02495 Item Value Threshold Converged? Maximum Force 0.002992 0.000450 NO RMS Force 0.000777 0.000300 NO Maximum Displacement 0.107536 0.001800 NO RMS Displacement 0.030129 0.001200 NO Predicted change in Energy=-5.193199D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002232 0.074795 -0.148356 2 6 0 0.140148 0.192292 1.346278 3 6 0 1.431400 -0.392204 1.939584 4 6 0 2.715094 0.426158 1.811587 5 1 0 3.541246 -0.110662 2.282867 6 1 0 2.990062 0.599034 0.769121 7 1 0 2.615474 1.393339 2.303867 8 6 0 -0.842772 -0.916449 -0.659340 9 6 0 -0.956357 -1.119913 -2.031103 10 6 0 -0.234852 -0.325904 -2.914125 11 6 0 0.595287 0.674762 -2.416315 12 6 0 0.710088 0.874109 -1.046432 13 1 0 1.335677 1.674291 -0.672054 14 1 0 1.151137 1.307082 -3.098552 15 1 0 -0.325563 -0.477254 -3.983083 16 1 0 -1.615561 -1.893444 -2.406881 17 1 0 -1.416065 -1.535746 0.022188 18 1 0 1.245073 -0.577890 3.001366 19 1 0 1.560257 -1.372826 1.468382 20 35 0 -0.179468 2.074813 1.988072 21 1 0 -0.698515 -0.327355 1.802755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505991 0.000000 3 C 2.575438 1.536548 0.000000 4 C 3.368782 2.627081 1.527734 0.000000 5 H 4.301333 3.540684 2.156051 1.092157 0.000000 6 H 3.173391 2.936079 2.186770 1.091892 1.760368 7 H 3.821562 2.913199 2.173223 1.089817 1.766214 8 C 1.396488 2.493580 3.493006 4.535029 5.340925 9 C 2.425370 3.785618 4.690127 5.534994 6.313267 10 C 2.804309 4.308154 5.132181 5.621400 6.427594 11 C 2.420873 3.820607 4.561946 4.736089 5.601595 12 C 1.397441 2.552404 3.322669 3.519799 4.479894 13 H 2.150034 2.774757 3.331699 3.103079 4.096601 14 H 3.398889 4.692693 5.324371 5.227949 6.056590 15 H 3.887728 5.391407 6.178360 6.606054 7.372158 16 H 3.402607 4.638859 5.516290 6.475385 7.194769 17 H 2.149849 2.676028 3.618308 4.910956 5.631737 18 H 3.450002 2.133859 1.093882 2.141179 2.450908 19 H 2.674102 2.116887 1.095561 2.165129 2.486113 20 Br 2.931861 2.014433 2.946764 3.335821 4.325149 21 H 2.110301 1.087087 2.135290 3.495796 4.272357 6 7 8 9 10 6 H 0.000000 7 H 1.768242 0.000000 8 C 4.362087 5.106386 0.000000 9 C 5.135197 6.153566 1.391414 0.000000 10 C 4.982156 6.189313 2.408810 1.389513 0.000000 11 C 3.985935 5.184363 2.772531 2.403507 1.392221 12 C 2.927487 3.889035 2.401523 2.778981 2.412721 13 H 2.443389 3.251602 3.384928 3.861089 3.390313 14 H 4.340722 5.598022 3.856102 3.386928 2.149796 15 H 5.893658 7.188501 3.392295 2.149683 1.083423 16 H 6.124639 7.134126 2.146072 1.083564 2.149613 17 H 4.952691 5.480776 1.084746 2.144820 3.388350 18 H 3.068069 2.500049 4.227822 5.519585 6.103008 19 H 2.534076 3.076229 3.241917 4.317835 4.850240 20 Br 3.702660 2.894104 4.049248 5.192648 5.458759 21 H 3.941091 3.767549 2.535696 3.923404 4.739614 11 12 13 14 15 11 C 0.000000 12 C 1.389064 0.000000 13 H 2.142354 1.082503 0.000000 14 H 1.083626 2.143172 2.461054 0.000000 15 H 2.151713 3.394506 4.283897 2.479292 0.000000 16 H 3.388750 3.862489 4.944509 4.286770 2.480747 17 H 3.857224 3.386720 4.284669 4.940770 4.283900 18 H 5.598448 4.333494 4.309819 6.385212 7.159577 19 H 4.496071 3.477900 3.730526 5.310948 5.837537 20 Br 4.686044 3.382486 3.087452 5.313536 6.495312 21 H 4.525341 3.397873 3.777460 5.487751 5.799783 16 17 18 19 20 16 H 0.000000 17 H 2.463357 0.000000 18 H 6.258039 4.107876 0.000000 19 H 5.037314 3.313082 1.755364 0.000000 20 Br 6.093032 4.293018 3.176934 3.896528 0.000000 21 H 4.584174 2.268371 2.297165 2.511347 2.464582 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869601 0.5546549 0.5072321 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 747.1085920029 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.05D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.008258 -0.008085 -0.024097 Rot= 0.999994 0.002850 0.001712 0.000532 Ang= 0.39 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83275612 A.U. after 11 cycles NFock= 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001666248 0.003239338 -0.000370232 2 6 -0.002277464 -0.005487850 -0.000821030 3 6 -0.000287793 0.003802529 0.004630430 4 6 0.000656899 -0.001746353 -0.003279529 5 1 -0.000023477 -0.000000564 0.000010914 6 1 -0.000007764 0.000090203 0.000030115 7 1 -0.000008054 0.000062058 0.000011754 8 6 -0.000025857 0.000064701 -0.000015553 9 6 0.000030296 -0.000010553 0.000042555 10 6 -0.000025181 0.000033401 -0.000037869 11 6 0.000071982 -0.000071607 0.000063396 12 6 -0.000014504 -0.000002617 -0.000003710 13 1 0.000016360 -0.000002563 0.000035549 14 1 -0.000020519 0.000015542 0.000008123 15 1 -0.000017351 -0.000004049 0.000003617 16 1 0.000007050 0.000003888 -0.000010703 17 1 0.000002229 0.000002825 0.000016753 18 1 -0.000037622 -0.000178976 -0.000095915 19 1 0.000173388 0.000079347 -0.000063816 20 35 0.000106371 0.000000288 -0.000234013 21 1 0.000014762 0.000111011 0.000079163 ------------------------------------------------------------------- Cartesian Forces: Max 0.005487850 RMS 0.001258711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003283230 RMS 0.000547221 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 14 out of 61 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= -5.41D-04 DEPred=-5.19D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 1.4733D+00 6.1781D-01 Trust test= 1.04D+00 RLast= 2.06D-01 DXMaxT set to 8.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00203 0.00316 0.01430 0.01803 0.02159 Eigenvalues --- 0.02176 0.02200 0.02232 0.02270 0.02347 Eigenvalues --- 0.02630 0.02837 0.03715 0.04807 0.05239 Eigenvalues --- 0.05550 0.05695 0.08750 0.10217 0.11191 Eigenvalues --- 0.12557 0.13549 0.15034 0.15376 0.15886 Eigenvalues --- 0.15999 0.16020 0.16163 0.16489 0.17548 Eigenvalues --- 0.21222 0.22023 0.22328 0.23204 0.23695 Eigenvalues --- 0.25476 0.29429 0.30766 0.33128 0.33996 Eigenvalues --- 0.34317 0.34508 0.34614 0.35057 0.35107 Eigenvalues --- 0.35458 0.35574 0.35591 0.35595 0.35939 Eigenvalues --- 0.37486 0.42655 0.42827 0.46512 0.47108 Eigenvalues --- 0.473491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.77918793D-06 EMin= 2.03481294D-03 Quartic linear search produced a step of 0.09471. Iteration 1 RMS(Cart)= 0.00905434 RMS(Int)= 0.00002483 Iteration 2 RMS(Cart)= 0.00003526 RMS(Int)= 0.00000994 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000994 Iteration 1 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84591 -0.00015 0.00002 -0.00078 -0.00076 2.84515 R2 2.63898 -0.00006 -0.00004 -0.00012 -0.00016 2.63882 R3 2.64078 -0.00007 0.00003 0.00009 0.00012 2.64090 R4 2.90365 0.00007 0.00036 0.00010 0.00046 2.90411 R5 3.80673 -0.00009 -0.00039 0.00203 0.00164 3.80836 R6 2.05430 -0.00003 0.00001 -0.00028 -0.00027 2.05403 R7 2.88700 -0.00006 0.00002 -0.00019 -0.00017 2.88683 R8 2.06714 -0.00006 0.00006 -0.00038 -0.00032 2.06682 R9 2.07031 -0.00002 -0.00013 0.00024 0.00010 2.07041 R10 2.06388 -0.00001 0.00001 -0.00003 -0.00002 2.06386 R11 2.06338 -0.00002 0.00002 -0.00022 -0.00020 2.06317 R12 2.05946 0.00006 -0.00014 0.00030 0.00016 2.05962 R13 2.62939 -0.00002 0.00002 0.00007 0.00009 2.62948 R14 2.04987 0.00001 -0.00001 -0.00001 -0.00002 2.04985 R15 2.62580 0.00001 -0.00001 -0.00017 -0.00018 2.62562 R16 2.04764 -0.00000 -0.00000 -0.00000 -0.00000 2.04764 R17 2.63092 0.00001 0.00001 0.00018 0.00019 2.63110 R18 2.04737 -0.00000 -0.00000 0.00000 0.00000 2.04737 R19 2.62495 -0.00005 -0.00001 -0.00026 -0.00026 2.62469 R20 2.04776 -0.00001 0.00000 -0.00003 -0.00003 2.04773 R21 2.04563 0.00002 0.00002 -0.00008 -0.00006 2.04558 A1 2.06625 0.00007 0.00021 0.00028 0.00049 2.06674 A2 2.14718 -0.00012 -0.00024 -0.00015 -0.00039 2.14679 A3 2.06878 0.00005 0.00002 -0.00008 -0.00006 2.06872 A4 2.01860 -0.00014 -0.00022 0.00084 0.00059 2.01919 A5 1.95423 -0.00130 -0.00312 -0.00108 -0.00420 1.95003 A6 1.88232 0.00134 0.00314 -0.00050 0.00264 1.88496 A7 1.94529 0.00002 0.00080 -0.00154 -0.00077 1.94452 A8 1.88005 0.00024 0.00003 0.00182 0.00182 1.88187 A9 1.76250 0.00002 -0.00030 0.00063 0.00036 1.76286 A10 2.06009 -0.00021 0.00056 -0.00005 0.00049 2.06058 A11 1.87154 0.00003 -0.00048 0.00174 0.00123 1.87277 A12 1.84757 0.00018 0.00031 -0.00067 -0.00038 1.84719 A13 1.89165 0.00130 0.00278 -0.00065 0.00213 1.89378 A14 1.92262 -0.00124 -0.00320 0.00004 -0.00315 1.91946 A15 1.86040 -0.00006 0.00001 -0.00041 -0.00037 1.86003 A16 1.91363 -0.00003 -0.00006 -0.00040 -0.00046 1.91317 A17 1.95670 0.00008 0.00013 0.00027 0.00040 1.95711 A18 1.93986 -0.00002 -0.00008 0.00040 0.00033 1.94018 A19 1.87476 0.00001 -0.00011 0.00035 0.00024 1.87501 A20 1.88645 0.00001 0.00017 -0.00026 -0.00009 1.88636 A21 1.88996 -0.00005 -0.00006 -0.00038 -0.00044 1.88952 A22 2.11025 -0.00002 -0.00004 0.00014 0.00011 2.11036 A23 2.08685 -0.00000 0.00002 -0.00021 -0.00019 2.08667 A24 2.08608 0.00003 0.00001 0.00007 0.00008 2.08616 A25 2.09505 0.00000 0.00002 -0.00006 -0.00004 2.09501 A26 2.08973 0.00001 -0.00002 0.00014 0.00012 2.08984 A27 2.09837 -0.00001 0.00000 -0.00008 -0.00008 2.09829 A28 2.08645 -0.00002 0.00002 -0.00011 -0.00009 2.08636 A29 2.09868 -0.00001 0.00000 -0.00002 -0.00002 2.09866 A30 2.09800 0.00002 -0.00002 0.00013 0.00011 2.09811 A31 2.10024 0.00000 -0.00004 0.00017 0.00013 2.10037 A32 2.09457 0.00000 0.00000 -0.00010 -0.00010 2.09447 A33 2.08835 -0.00001 0.00004 -0.00008 -0.00003 2.08832 A34 2.10548 -0.00001 0.00002 -0.00006 -0.00005 2.10543 A35 2.08878 -0.00003 0.00000 -0.00008 -0.00008 2.08870 A36 2.08853 0.00004 -0.00002 0.00014 0.00012 2.08866 D1 1.78844 0.00089 0.00350 0.01081 0.01430 1.80274 D2 -2.24065 -0.00045 0.00140 0.00834 0.00977 -2.23087 D3 -0.31683 -0.00033 0.00131 0.00828 0.00957 -0.30726 D4 -1.30489 0.00089 0.00369 0.00958 0.01326 -1.29163 D5 0.94921 -0.00045 0.00159 0.00711 0.00873 0.95794 D6 2.87303 -0.00033 0.00150 0.00705 0.00853 2.88156 D7 -3.07931 0.00001 0.00017 -0.00087 -0.00071 -3.08002 D8 0.06355 0.00000 0.00015 -0.00108 -0.00093 0.06261 D9 0.01621 -0.00000 -0.00003 0.00030 0.00028 0.01649 D10 -3.12411 -0.00000 -0.00004 0.00009 0.00005 -3.12406 D11 3.08005 -0.00001 -0.00016 0.00060 0.00043 3.08048 D12 -0.09179 0.00001 -0.00013 0.00028 0.00015 -0.09164 D13 -0.01321 -0.00001 0.00002 -0.00065 -0.00063 -0.01383 D14 3.09814 0.00001 0.00006 -0.00097 -0.00091 3.09723 D15 1.36135 -0.00328 0.00000 0.00000 -0.00000 1.36135 D16 -2.78150 -0.00167 0.00369 0.00054 0.00422 -2.77728 D17 -0.80036 -0.00164 0.00363 0.00054 0.00417 -0.79619 D18 -0.89710 -0.00131 0.00394 0.00224 0.00619 -0.89091 D19 1.24323 0.00030 0.00763 0.00278 0.01041 1.25364 D20 -3.05882 0.00033 0.00757 0.00278 0.01036 -3.04845 D21 -2.81533 -0.00147 0.00390 0.00127 0.00516 -2.81017 D22 -0.67500 0.00014 0.00758 0.00181 0.00939 -0.66561 D23 1.30614 0.00018 0.00753 0.00181 0.00934 1.31547 D24 3.13469 0.00064 0.00252 0.00090 0.00342 3.13810 D25 -1.06785 0.00068 0.00243 0.00124 0.00367 -1.06418 D26 1.05011 0.00065 0.00239 0.00123 0.00362 1.05373 D27 1.00456 -0.00034 0.00050 -0.00087 -0.00038 1.00418 D28 3.08521 -0.00029 0.00042 -0.00053 -0.00013 3.08508 D29 -1.08002 -0.00032 0.00037 -0.00054 -0.00018 -1.08020 D30 -1.02469 -0.00033 0.00060 -0.00002 0.00059 -1.02411 D31 1.05595 -0.00028 0.00051 0.00032 0.00084 1.05679 D32 -3.10927 -0.00031 0.00047 0.00031 0.00079 -3.10848 D33 -0.00746 -0.00000 0.00004 -0.00014 -0.00010 -0.00756 D34 -3.13982 0.00000 -0.00002 -0.00005 -0.00007 -3.13989 D35 3.13286 -0.00000 0.00006 0.00007 0.00013 3.13299 D36 0.00050 0.00000 -0.00001 0.00016 0.00016 0.00066 D37 -0.00456 0.00002 -0.00006 0.00032 0.00026 -0.00430 D38 -3.13480 0.00001 -0.00008 0.00034 0.00027 -3.13453 D39 3.12775 0.00001 0.00001 0.00022 0.00023 3.12798 D40 -0.00248 0.00000 -0.00001 0.00025 0.00024 -0.00225 D41 0.00752 -0.00002 0.00006 -0.00067 -0.00061 0.00692 D42 -3.12726 0.00000 -0.00007 0.00076 0.00069 -3.12657 D43 3.13777 -0.00002 0.00008 -0.00069 -0.00062 3.13715 D44 0.00298 0.00001 -0.00005 0.00073 0.00068 0.00367 D45 0.00149 0.00002 -0.00004 0.00084 0.00080 0.00229 D46 -3.10986 0.00001 -0.00008 0.00116 0.00109 -3.10877 D47 3.13630 -0.00001 0.00008 -0.00058 -0.00049 3.13580 D48 0.02495 -0.00002 0.00005 -0.00025 -0.00021 0.02474 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.029105 0.001800 NO RMS Displacement 0.009054 0.001200 NO Predicted change in Energy=-6.433485D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002078 0.069833 -0.147798 2 6 0 0.140114 0.185371 1.346601 3 6 0 1.435319 -0.391687 1.939196 4 6 0 2.713923 0.434728 1.813066 5 1 0 3.543607 -0.099767 2.280749 6 1 0 2.986475 0.614435 0.771233 7 1 0 2.609777 1.399109 2.310065 8 6 0 -0.849651 -0.914380 -0.660530 9 6 0 -0.964134 -1.115243 -2.032650 10 6 0 -0.236461 -0.325443 -2.914237 11 6 0 0.601038 0.668279 -2.414570 12 6 0 0.716373 0.865265 -1.044531 13 1 0 1.347011 1.660781 -0.668767 14 1 0 1.161326 1.297805 -3.095734 15 1 0 -0.327989 -0.474565 -3.983438 16 1 0 -1.628826 -1.883378 -2.409827 17 1 0 -1.427642 -1.530359 0.020020 18 1 0 1.250013 -0.584842 2.999650 19 1 0 1.572648 -1.368768 1.462935 20 35 0 -0.184803 2.069572 1.983506 21 1 0 -0.696477 -0.335718 1.804890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505589 0.000000 3 C 2.575783 1.536789 0.000000 4 C 3.369688 2.627596 1.527644 0.000000 5 H 4.300987 3.540861 2.155633 1.092148 0.000000 6 H 3.173745 2.935458 2.186894 1.091785 1.760431 7 H 3.824899 2.915589 2.173440 1.089902 1.766218 8 C 1.396406 2.493524 3.500411 4.542888 5.349340 9 C 2.425412 3.785538 4.696432 5.542567 6.321102 10 C 2.804347 4.307839 5.133717 5.624056 6.428664 11 C 2.420773 3.819956 4.557942 4.731990 5.594160 12 C 1.397503 2.551832 3.316540 3.513037 4.470126 13 H 2.150016 2.774013 3.319924 3.087256 4.077280 14 H 3.398787 4.691985 5.317892 5.220323 6.044422 15 H 3.887766 5.391100 6.180107 6.609047 7.373586 16 H 3.402663 4.638925 5.525227 6.485823 7.206722 17 H 2.149653 2.676080 3.629926 4.922310 5.645423 18 H 3.450038 2.134871 1.093713 2.142554 2.452078 19 H 2.672788 2.116846 1.095615 2.162799 2.482713 20 Br 2.928276 2.015300 2.946956 3.332323 4.323820 21 H 2.111789 1.086944 2.136756 3.496352 4.273222 6 7 8 9 10 6 H 0.000000 7 H 1.767942 0.000000 8 C 4.370708 5.113151 0.000000 9 C 5.144012 6.160680 1.391462 0.000000 10 C 4.985316 6.194229 2.408743 1.389420 0.000000 11 C 3.980270 5.185684 2.772357 2.403451 1.392319 12 C 2.917752 3.888866 2.401463 2.779010 2.412773 13 H 2.419976 3.245996 3.384796 3.861072 3.390369 14 H 4.330311 5.597404 3.855906 3.386817 2.149810 15 H 5.897330 7.193699 3.392239 2.149587 1.083424 16 H 6.136711 7.142678 2.146185 1.083563 2.149482 17 H 4.964765 5.488792 1.084736 2.144904 3.388303 18 H 3.069105 2.502108 4.232506 5.523388 6.103355 19 H 2.531887 3.074803 3.253169 4.326506 4.849849 20 Br 3.693783 2.892376 4.041895 5.184584 5.452215 21 H 3.941494 3.767777 2.537048 3.925050 4.741506 11 12 13 14 15 11 C 0.000000 12 C 1.388925 0.000000 13 H 2.142280 1.082473 0.000000 14 H 1.083610 2.143013 2.460974 0.000000 15 H 2.151867 3.394556 4.283967 2.479390 0.000000 16 H 3.388697 3.862516 4.944488 4.286647 2.480561 17 H 3.857043 3.386603 4.284449 4.940566 4.283878 18 H 5.595110 4.329317 4.302269 6.380120 7.160012 19 H 4.486494 3.465760 3.711231 5.297288 5.837379 20 Br 4.682333 3.381048 3.090003 5.310966 6.488263 21 H 4.527185 3.399663 3.778999 5.489622 5.801707 16 17 18 19 20 16 H 0.000000 17 H 2.463586 0.000000 18 H 6.263893 4.116070 0.000000 19 H 5.050994 3.333145 1.755029 0.000000 20 Br 6.083781 4.284790 3.183891 3.896384 0.000000 21 H 4.585670 2.268817 2.297463 2.516556 2.465590 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5858590 0.5556292 0.5079733 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 747.3205521079 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.05D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.002104 -0.004792 -0.002890 Rot= 1.000000 0.000012 0.000258 -0.000388 Ang= 0.05 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83276265 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001490813 0.002926245 -0.000393393 2 6 -0.001793956 -0.004835697 -0.000764355 3 6 -0.000349028 0.003391436 0.004046583 4 6 0.000663546 -0.001495489 -0.002920192 5 1 0.000000792 0.000001960 -0.000002538 6 1 -0.000000616 0.000014645 0.000020574 7 1 0.000005180 0.000015274 -0.000004216 8 6 -0.000009293 -0.000006067 -0.000013037 9 6 -0.000004500 -0.000017741 0.000046693 10 6 0.000022629 0.000036394 -0.000016824 11 6 -0.000008839 -0.000013974 -0.000012275 12 6 0.000003950 -0.000012054 0.000008351 13 1 0.000006580 -0.000001052 -0.000014428 14 1 0.000008348 0.000005592 0.000000822 15 1 0.000000243 -0.000000049 0.000004223 16 1 -0.000000133 0.000002830 0.000000813 17 1 -0.000001043 -0.000003737 0.000008420 18 1 0.000000829 -0.000006244 -0.000003140 19 1 -0.000003068 -0.000010396 0.000013418 20 35 -0.000023020 -0.000002696 0.000003915 21 1 -0.000009412 0.000010820 -0.000009413 ------------------------------------------------------------------- Cartesian Forces: Max 0.004835697 RMS 0.001107963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002939049 RMS 0.000486379 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 14 out of 61 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= -6.53D-06 DEPred=-6.43D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.61D-02 DXNew= 1.4733D+00 1.0839D-01 Trust test= 1.02D+00 RLast= 3.61D-02 DXMaxT set to 8.76D-01 ITU= 1 1 0 Eigenvalues --- 0.00202 0.00308 0.01461 0.01807 0.02159 Eigenvalues --- 0.02176 0.02200 0.02232 0.02267 0.02348 Eigenvalues --- 0.02630 0.02836 0.03713 0.04799 0.05283 Eigenvalues --- 0.05544 0.05703 0.08749 0.10224 0.11191 Eigenvalues --- 0.12505 0.13531 0.15066 0.15362 0.15887 Eigenvalues --- 0.15999 0.16020 0.16172 0.16484 0.17503 Eigenvalues --- 0.21220 0.22024 0.22320 0.23240 0.23849 Eigenvalues --- 0.25292 0.29447 0.30771 0.33132 0.33996 Eigenvalues --- 0.34326 0.34511 0.34614 0.35051 0.35107 Eigenvalues --- 0.35456 0.35574 0.35591 0.35595 0.35946 Eigenvalues --- 0.37365 0.42655 0.42813 0.46516 0.47108 Eigenvalues --- 0.473591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.57888022D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05912 -0.05912 Iteration 1 RMS(Cart)= 0.00084145 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84515 0.00001 -0.00004 0.00005 0.00000 2.84515 R2 2.63882 -0.00001 -0.00001 -0.00001 -0.00002 2.63881 R3 2.64090 0.00001 0.00001 0.00003 0.00004 2.64094 R4 2.90411 -0.00001 0.00003 -0.00000 0.00002 2.90413 R5 3.80836 0.00000 0.00010 -0.00013 -0.00003 3.80833 R6 2.05403 -0.00000 -0.00002 0.00001 -0.00001 2.05402 R7 2.88683 0.00001 -0.00001 0.00002 0.00001 2.88684 R8 2.06682 -0.00000 -0.00002 0.00002 -0.00000 2.06682 R9 2.07041 0.00000 0.00001 -0.00000 0.00000 2.07042 R10 2.06386 -0.00000 -0.00000 0.00000 0.00000 2.06386 R11 2.06317 -0.00002 -0.00001 -0.00005 -0.00006 2.06312 R12 2.05962 0.00001 0.00001 0.00002 0.00003 2.05964 R13 2.62948 -0.00002 0.00001 -0.00006 -0.00005 2.62943 R14 2.04985 0.00001 -0.00000 0.00003 0.00003 2.04988 R15 2.62562 0.00004 -0.00001 0.00009 0.00008 2.62570 R16 2.04764 -0.00000 -0.00000 -0.00001 -0.00001 2.04763 R17 2.63110 -0.00002 0.00001 -0.00004 -0.00003 2.63107 R18 2.04737 -0.00000 0.00000 -0.00001 -0.00001 2.04736 R19 2.62469 -0.00000 -0.00002 -0.00001 -0.00002 2.62466 R20 2.04773 0.00001 -0.00000 0.00002 0.00002 2.04775 R21 2.04558 -0.00000 -0.00000 0.00000 -0.00000 2.04558 A1 2.06674 -0.00003 0.00003 -0.00008 -0.00005 2.06669 A2 2.14679 0.00002 -0.00002 0.00006 0.00004 2.14683 A3 2.06872 0.00001 -0.00000 0.00001 0.00001 2.06873 A4 2.01919 -0.00011 0.00003 -0.00024 -0.00021 2.01898 A5 1.95003 -0.00102 -0.00025 0.00023 -0.00002 1.95001 A6 1.88496 0.00116 0.00016 -0.00022 -0.00006 1.88489 A7 1.94452 -0.00002 -0.00005 0.00032 0.00027 1.94479 A8 1.88187 0.00016 0.00011 0.00004 0.00014 1.88201 A9 1.76286 -0.00005 0.00002 -0.00014 -0.00012 1.76274 A10 2.06058 -0.00000 0.00003 0.00004 0.00007 2.06065 A11 1.87277 -0.00003 0.00007 -0.00008 -0.00001 1.87275 A12 1.84719 0.00004 -0.00002 0.00006 0.00004 1.84723 A13 1.89378 0.00110 0.00013 -0.00014 -0.00002 1.89377 A14 1.91946 -0.00110 -0.00019 0.00022 0.00003 1.91950 A15 1.86003 -0.00001 -0.00002 -0.00011 -0.00013 1.85990 A16 1.91317 0.00000 -0.00003 0.00004 0.00001 1.91319 A17 1.95711 0.00002 0.00002 0.00010 0.00012 1.95723 A18 1.94018 0.00001 0.00002 0.00003 0.00005 1.94024 A19 1.87501 -0.00000 0.00001 -0.00002 -0.00001 1.87500 A20 1.88636 -0.00000 -0.00001 -0.00003 -0.00003 1.88633 A21 1.88952 -0.00002 -0.00003 -0.00013 -0.00016 1.88936 A22 2.11036 -0.00001 0.00001 -0.00003 -0.00003 2.11033 A23 2.08667 0.00000 -0.00001 -0.00001 -0.00002 2.08664 A24 2.08616 0.00001 0.00000 0.00004 0.00005 2.08621 A25 2.09501 0.00000 -0.00000 0.00002 0.00002 2.09503 A26 2.08984 -0.00000 0.00001 -0.00002 -0.00002 2.08983 A27 2.09829 -0.00000 -0.00000 -0.00000 -0.00001 2.09829 A28 2.08636 0.00000 -0.00001 0.00001 0.00000 2.08637 A29 2.09866 -0.00000 -0.00000 0.00000 0.00000 2.09866 A30 2.09811 0.00000 0.00001 -0.00001 -0.00000 2.09811 A31 2.10037 -0.00001 0.00001 -0.00004 -0.00003 2.10034 A32 2.09447 0.00001 -0.00001 0.00006 0.00006 2.09452 A33 2.08832 -0.00000 -0.00000 -0.00002 -0.00003 2.08829 A34 2.10543 0.00000 -0.00000 0.00003 0.00003 2.10546 A35 2.08870 0.00001 -0.00000 0.00010 0.00009 2.08879 A36 2.08866 -0.00002 0.00001 -0.00012 -0.00012 2.08854 D1 1.80274 0.00070 0.00085 0.00033 0.00118 1.80392 D2 -2.23087 -0.00038 0.00058 0.00078 0.00136 -2.22952 D3 -0.30726 -0.00031 0.00057 0.00061 0.00118 -0.30608 D4 -1.29163 0.00071 0.00078 0.00045 0.00123 -1.29040 D5 0.95794 -0.00037 0.00052 0.00089 0.00141 0.95936 D6 2.88156 -0.00030 0.00050 0.00073 0.00123 2.88279 D7 -3.08002 0.00000 -0.00004 0.00009 0.00005 -3.07997 D8 0.06261 0.00000 -0.00006 0.00001 -0.00005 0.06256 D9 0.01649 -0.00000 0.00002 -0.00002 -0.00000 0.01649 D10 -3.12406 -0.00000 0.00000 -0.00010 -0.00010 -3.12416 D11 3.08048 -0.00000 0.00003 -0.00007 -0.00005 3.08043 D12 -0.09164 -0.00000 0.00001 0.00003 0.00004 -0.09160 D13 -0.01383 0.00000 -0.00004 0.00004 0.00000 -0.01383 D14 3.09723 0.00001 -0.00005 0.00015 0.00010 3.09732 D15 1.36135 -0.00294 -0.00000 0.00000 0.00000 1.36135 D16 -2.77728 -0.00150 0.00025 -0.00023 0.00002 -2.77726 D17 -0.79619 -0.00151 0.00025 -0.00037 -0.00012 -0.79631 D18 -0.89091 -0.00137 0.00037 -0.00041 -0.00004 -0.89095 D19 1.25364 0.00007 0.00062 -0.00064 -0.00002 1.25362 D20 -3.04845 0.00006 0.00061 -0.00077 -0.00016 -3.04862 D21 -2.81017 -0.00139 0.00031 -0.00042 -0.00011 -2.81028 D22 -0.66561 0.00005 0.00056 -0.00065 -0.00010 -0.66571 D23 1.31547 0.00004 0.00055 -0.00079 -0.00023 1.31524 D24 3.13810 0.00059 0.00020 0.00002 0.00022 3.13832 D25 -1.06418 0.00059 0.00022 0.00008 0.00029 -1.06389 D26 1.05373 0.00058 0.00021 0.00000 0.00021 1.05394 D27 1.00418 -0.00029 -0.00002 0.00022 0.00020 1.00437 D28 3.08508 -0.00029 -0.00001 0.00028 0.00027 3.08535 D29 -1.08020 -0.00029 -0.00001 0.00020 0.00019 -1.08000 D30 -1.02411 -0.00029 0.00003 0.00031 0.00034 -1.02376 D31 1.05679 -0.00029 0.00005 0.00037 0.00042 1.05721 D32 -3.10848 -0.00029 0.00005 0.00030 0.00034 -3.10814 D33 -0.00756 -0.00000 -0.00001 -0.00005 -0.00006 -0.00762 D34 -3.13989 0.00000 -0.00000 0.00002 0.00001 -3.13988 D35 3.13299 0.00000 0.00001 0.00003 0.00004 3.13303 D36 0.00066 0.00000 0.00001 0.00010 0.00011 0.00077 D37 -0.00430 0.00000 0.00002 0.00010 0.00011 -0.00419 D38 -3.13453 0.00000 0.00002 -0.00001 0.00001 -3.13453 D39 3.12798 0.00000 0.00001 0.00003 0.00004 3.12803 D40 -0.00225 -0.00000 0.00001 -0.00008 -0.00006 -0.00231 D41 0.00692 -0.00000 -0.00004 -0.00007 -0.00011 0.00681 D42 -3.12657 -0.00000 0.00004 -0.00017 -0.00013 -3.12669 D43 3.13715 -0.00000 -0.00004 0.00003 -0.00000 3.13715 D44 0.00367 -0.00000 0.00004 -0.00006 -0.00002 0.00365 D45 0.00229 -0.00000 0.00005 0.00000 0.00005 0.00234 D46 -3.10877 -0.00000 0.00006 -0.00011 -0.00005 -3.10882 D47 3.13580 0.00000 -0.00003 0.00010 0.00007 3.13587 D48 0.02474 -0.00000 -0.00001 -0.00001 -0.00003 0.02471 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002724 0.001800 NO RMS Displacement 0.000842 0.001200 YES Predicted change in Energy=-6.642429D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002106 0.069604 -0.147692 2 6 0 0.140003 0.184955 1.346732 3 6 0 1.435609 -0.391617 1.938956 4 6 0 2.713835 0.435401 1.812877 5 1 0 3.543874 -0.098949 2.280096 6 1 0 2.986098 0.615834 0.771128 7 1 0 2.609461 1.399535 2.310340 8 6 0 -0.850269 -0.914043 -0.660510 9 6 0 -0.964711 -1.114802 -2.032620 10 6 0 -0.236449 -0.325413 -2.914152 11 6 0 0.601693 0.667700 -2.414399 12 6 0 0.716984 0.864574 -1.044353 13 1 0 1.348201 1.659638 -0.668606 14 1 0 1.162552 1.296849 -3.095459 15 1 0 -0.327960 -0.474468 -3.983358 16 1 0 -1.629873 -1.882485 -2.409876 17 1 0 -1.428670 -1.529694 0.020010 18 1 0 1.250565 -0.585162 2.999384 19 1 0 1.573310 -1.368564 1.462522 20 35 0 -0.186245 2.068802 1.983956 21 1 0 -0.696343 -0.336667 1.804854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505591 0.000000 3 C 2.575625 1.536801 0.000000 4 C 3.369566 2.627665 1.527650 0.000000 5 H 4.300760 3.540919 2.155647 1.092148 0.000000 6 H 3.173635 2.935513 2.186960 1.091754 1.760402 7 H 3.825039 2.915813 2.173495 1.089917 1.766210 8 C 1.396397 2.493483 3.500770 4.543290 5.349770 9 C 2.425362 3.785470 4.696588 5.542804 6.321298 10 C 2.804329 4.307822 5.133499 5.623862 6.428245 11 C 2.420797 3.819988 4.557331 4.731276 5.593073 12 C 1.397523 2.551878 3.315806 3.512175 4.468965 13 H 2.150091 2.774171 3.318835 3.085688 4.075347 14 H 3.398808 4.692012 5.317030 5.219228 6.042809 15 H 3.887741 5.391075 6.179873 6.608836 7.373124 16 H 3.402610 4.638845 5.525596 6.486296 7.207253 17 H 2.149642 2.675995 3.630656 4.923039 5.646345 18 H 3.449926 2.134874 1.093713 2.142546 2.452151 19 H 2.672649 2.116884 1.095617 2.162830 2.482634 20 Br 2.928245 2.015284 2.947218 3.332826 4.324422 21 H 2.111742 1.086940 2.136871 3.496493 4.273383 6 7 8 9 10 6 H 0.000000 7 H 1.767829 0.000000 8 C 4.371250 5.113544 0.000000 9 C 5.144414 6.160998 1.391433 0.000000 10 C 4.985182 6.194350 2.408768 1.389461 0.000000 11 C 3.979404 5.185545 2.772406 2.403475 1.392303 12 C 2.916629 3.888653 2.401478 2.778974 2.412727 13 H 2.417658 3.245389 3.384845 3.861038 3.390284 14 H 4.328926 5.597032 3.855965 3.386877 2.149839 15 H 5.897192 7.193814 3.392249 2.149618 1.083417 16 H 6.137391 7.143113 2.146146 1.083559 2.149511 17 H 4.965646 5.489307 1.084749 2.144920 3.388361 18 H 3.069135 2.502080 4.232788 5.523497 6.103162 19 H 2.532159 3.074863 3.253858 4.326888 4.849605 20 Br 3.694026 2.893167 4.041224 5.184035 5.452178 21 H 3.941601 3.768057 2.536745 3.924757 4.741376 11 12 13 14 15 11 C 0.000000 12 C 1.388912 0.000000 13 H 2.142197 1.082473 0.000000 14 H 1.083620 2.142995 2.460833 0.000000 15 H 2.151844 3.394508 4.283865 2.479425 0.000000 16 H 3.388709 3.862476 4.944450 4.286703 2.480591 17 H 3.857106 3.386624 4.284512 4.940640 4.283926 18 H 5.594618 4.328771 4.301489 6.379406 7.159796 19 H 4.485636 3.464769 3.709770 5.296069 5.837109 20 Br 4.682890 3.381810 3.091605 5.311838 6.488230 21 H 4.527223 3.399773 3.779339 5.489712 5.801559 16 17 18 19 20 16 H 0.000000 17 H 2.463593 0.000000 18 H 6.264189 4.116686 0.000000 19 H 5.051729 3.334469 1.754944 0.000000 20 Br 6.082967 4.283675 3.184186 3.896590 0.000000 21 H 4.585301 2.268322 2.297629 2.516610 2.465473 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5855795 0.5556651 0.5079676 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 747.3098369006 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.05D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.000488 -0.000546 0.000110 Rot= 1.000000 -0.000067 0.000035 -0.000141 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83276273 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001483709 0.002939666 -0.000387007 2 6 -0.001776756 -0.004853428 -0.000806154 3 6 -0.000364432 0.003397290 0.004075914 4 6 0.000662020 -0.001473100 -0.002898948 5 1 -0.000001110 0.000000771 -0.000001118 6 1 0.000001287 0.000001699 0.000002916 7 1 -0.000003450 0.000006881 0.000000718 8 6 -0.000003131 -0.000007832 -0.000003062 9 6 -0.000003660 -0.000001931 0.000006769 10 6 0.000008666 0.000007006 -0.000003028 11 6 -0.000009641 -0.000008836 -0.000013012 12 6 0.000005284 -0.000008358 0.000025079 13 1 -0.000001661 -0.000001062 -0.000004444 14 1 0.000000730 0.000000438 0.000001944 15 1 -0.000002289 -0.000002573 0.000000169 16 1 0.000000258 0.000000396 -0.000003550 17 1 0.000001058 0.000001951 -0.000001038 18 1 0.000003541 -0.000000006 0.000002279 19 1 -0.000005025 -0.000002203 0.000001817 20 35 0.000001937 0.000001364 0.000005451 21 1 0.000002665 0.000001865 -0.000001694 ------------------------------------------------------------------- Cartesian Forces: Max 0.004853428 RMS 0.001110245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002935670 RMS 0.000485619 Search for a local minimum. Step number 4 out of a maximum of 115 on scan point 14 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.58D-08 DEPred=-6.64D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.30D-03 DXMaxT set to 8.76D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00192 0.00321 0.01456 0.01787 0.02159 Eigenvalues --- 0.02176 0.02199 0.02232 0.02288 0.02343 Eigenvalues --- 0.02631 0.02846 0.03717 0.04797 0.05291 Eigenvalues --- 0.05526 0.05703 0.08731 0.10226 0.11230 Eigenvalues --- 0.12319 0.13247 0.14878 0.15492 0.15888 Eigenvalues --- 0.15991 0.16016 0.16209 0.16432 0.17765 Eigenvalues --- 0.21306 0.22021 0.22375 0.22734 0.23247 Eigenvalues --- 0.24577 0.29415 0.30725 0.33224 0.33711 Eigenvalues --- 0.34006 0.34446 0.34614 0.34908 0.35106 Eigenvalues --- 0.35441 0.35574 0.35580 0.35591 0.35926 Eigenvalues --- 0.36002 0.42670 0.42797 0.46582 0.47332 Eigenvalues --- 0.482601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.73126304D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20456 -0.20017 -0.00440 Iteration 1 RMS(Cart)= 0.00030618 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84515 0.00001 -0.00000 0.00004 0.00004 2.84519 R2 2.63881 0.00001 -0.00000 0.00003 0.00003 2.63883 R3 2.64094 -0.00001 0.00001 -0.00004 -0.00003 2.64091 R4 2.90413 -0.00002 0.00001 -0.00006 -0.00005 2.90408 R5 3.80833 0.00000 0.00000 0.00003 0.00003 3.80836 R6 2.05402 -0.00000 -0.00000 -0.00001 -0.00001 2.05401 R7 2.88684 -0.00000 0.00000 -0.00001 -0.00001 2.88683 R8 2.06682 0.00000 -0.00000 0.00000 0.00000 2.06682 R9 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 R10 2.06386 -0.00000 -0.00000 -0.00000 -0.00000 2.06386 R11 2.06312 -0.00000 -0.00001 -0.00000 -0.00001 2.06310 R12 2.05964 0.00001 0.00001 0.00001 0.00002 2.05966 R13 2.62943 -0.00000 -0.00001 -0.00001 -0.00002 2.62941 R14 2.04988 -0.00000 0.00001 -0.00001 -0.00000 2.04988 R15 2.62570 0.00000 0.00001 0.00000 0.00002 2.62572 R16 2.04763 0.00000 -0.00000 0.00000 0.00000 2.04763 R17 2.63107 -0.00001 -0.00001 -0.00002 -0.00002 2.63105 R18 2.04736 0.00000 -0.00000 0.00000 -0.00000 2.04736 R19 2.62466 0.00001 -0.00001 0.00003 0.00003 2.62469 R20 2.04775 -0.00000 0.00000 -0.00000 -0.00000 2.04775 R21 2.04558 -0.00000 -0.00000 -0.00001 -0.00001 2.04557 A1 2.06669 -0.00000 -0.00001 -0.00002 -0.00003 2.06667 A2 2.14683 0.00001 0.00001 0.00002 0.00003 2.14686 A3 2.06873 -0.00000 0.00000 -0.00001 -0.00001 2.06872 A4 2.01898 -0.00003 -0.00004 -0.00004 -0.00008 2.01890 A5 1.95001 -0.00103 -0.00002 0.00006 0.00004 1.95004 A6 1.88489 0.00115 -0.00000 0.00001 0.00001 1.88490 A7 1.94479 -0.00007 0.00005 -0.00005 -0.00000 1.94479 A8 1.88201 0.00013 0.00004 0.00002 0.00006 1.88207 A9 1.76274 -0.00002 -0.00002 0.00001 -0.00001 1.76273 A10 2.06065 -0.00000 0.00002 -0.00008 -0.00006 2.06058 A11 1.87275 -0.00003 0.00000 0.00004 0.00004 1.87280 A12 1.84723 0.00004 0.00001 0.00001 0.00002 1.84724 A13 1.89377 0.00109 0.00001 -0.00005 -0.00004 1.89372 A14 1.91950 -0.00110 -0.00001 0.00008 0.00008 1.91957 A15 1.85990 -0.00001 -0.00003 -0.00000 -0.00003 1.85987 A16 1.91319 0.00000 0.00000 0.00002 0.00002 1.91320 A17 1.95723 0.00000 0.00003 0.00003 0.00005 1.95728 A18 1.94024 -0.00000 0.00001 -0.00004 -0.00003 1.94021 A19 1.87500 -0.00000 -0.00000 -0.00001 -0.00001 1.87499 A20 1.88633 0.00000 -0.00001 0.00001 0.00001 1.88634 A21 1.88936 -0.00000 -0.00003 -0.00000 -0.00004 1.88932 A22 2.11033 0.00000 -0.00000 0.00002 0.00001 2.11034 A23 2.08664 -0.00000 -0.00001 -0.00001 -0.00002 2.08662 A24 2.08621 -0.00000 0.00001 -0.00000 0.00001 2.08622 A25 2.09503 -0.00000 0.00000 -0.00001 -0.00000 2.09503 A26 2.08983 0.00000 -0.00000 0.00003 0.00003 2.08986 A27 2.09829 -0.00000 -0.00000 -0.00002 -0.00003 2.09826 A28 2.08637 -0.00000 0.00000 -0.00001 -0.00001 2.08635 A29 2.09866 -0.00000 0.00000 -0.00002 -0.00002 2.09864 A30 2.09811 0.00000 -0.00000 0.00003 0.00003 2.09814 A31 2.10034 0.00000 -0.00001 0.00002 0.00002 2.10036 A32 2.09452 0.00000 0.00001 0.00001 0.00002 2.09454 A33 2.08829 -0.00000 -0.00001 -0.00003 -0.00003 2.08826 A34 2.10546 -0.00000 0.00000 -0.00001 -0.00001 2.10545 A35 2.08879 0.00000 0.00002 0.00003 0.00004 2.08883 A36 2.08854 -0.00000 -0.00002 -0.00002 -0.00004 2.08850 D1 1.80392 0.00071 0.00030 0.00009 0.00039 1.80431 D2 -2.22952 -0.00039 0.00032 0.00003 0.00035 -2.22916 D3 -0.30608 -0.00031 0.00028 0.00008 0.00036 -0.30572 D4 -1.29040 0.00071 0.00031 0.00015 0.00046 -1.28994 D5 0.95936 -0.00039 0.00033 0.00010 0.00042 0.95978 D6 2.88279 -0.00031 0.00029 0.00014 0.00043 2.88322 D7 -3.07997 0.00000 0.00001 0.00003 0.00003 -3.07994 D8 0.06256 0.00000 -0.00001 0.00006 0.00004 0.06260 D9 0.01649 -0.00000 0.00000 -0.00003 -0.00003 0.01646 D10 -3.12416 -0.00000 -0.00002 -0.00000 -0.00002 -3.12418 D11 3.08043 -0.00000 -0.00001 -0.00001 -0.00002 3.08042 D12 -0.09160 -0.00000 0.00001 -0.00011 -0.00010 -0.09170 D13 -0.01383 0.00000 -0.00000 0.00006 0.00005 -0.01378 D14 3.09732 0.00000 0.00002 -0.00004 -0.00003 3.09730 D15 1.36135 -0.00294 -0.00000 0.00000 0.00000 1.36135 D16 -2.77726 -0.00150 0.00002 -0.00009 -0.00007 -2.77733 D17 -0.79631 -0.00151 -0.00001 -0.00007 -0.00007 -0.79638 D18 -0.89095 -0.00137 0.00002 0.00000 0.00002 -0.89093 D19 1.25362 0.00007 0.00004 -0.00009 -0.00005 1.25358 D20 -3.04862 0.00006 0.00001 -0.00006 -0.00005 -3.04867 D21 -2.81028 -0.00138 -0.00000 0.00000 0.00001 -2.81028 D22 -0.66571 0.00006 0.00002 -0.00008 -0.00006 -0.66577 D23 1.31524 0.00005 -0.00001 -0.00006 -0.00007 1.31517 D24 3.13832 0.00058 0.00006 -0.00033 -0.00027 3.13805 D25 -1.06389 0.00058 0.00008 -0.00031 -0.00024 -1.06413 D26 1.05394 0.00058 0.00006 -0.00033 -0.00027 1.05367 D27 1.00437 -0.00029 0.00004 -0.00029 -0.00025 1.00413 D28 3.08535 -0.00029 0.00005 -0.00027 -0.00021 3.08513 D29 -1.08000 -0.00029 0.00004 -0.00029 -0.00025 -1.08025 D30 -1.02376 -0.00029 0.00007 -0.00030 -0.00023 -1.02399 D31 1.05721 -0.00029 0.00009 -0.00029 -0.00020 1.05702 D32 -3.10814 -0.00030 0.00007 -0.00030 -0.00023 -3.10837 D33 -0.00762 0.00000 -0.00001 0.00002 0.00001 -0.00761 D34 -3.13988 0.00000 0.00000 0.00001 0.00002 -3.13986 D35 3.13303 0.00000 0.00001 -0.00001 0.00000 3.13303 D36 0.00077 -0.00000 0.00002 -0.00001 0.00001 0.00078 D37 -0.00419 -0.00000 0.00002 -0.00003 -0.00001 -0.00420 D38 -3.13453 0.00000 0.00000 0.00001 0.00001 -3.13452 D39 3.12803 0.00000 0.00001 -0.00003 -0.00002 3.12801 D40 -0.00231 0.00000 -0.00001 0.00001 0.00000 -0.00231 D41 0.00681 0.00000 -0.00002 0.00006 0.00003 0.00684 D42 -3.12669 -0.00000 -0.00002 0.00003 0.00001 -3.12668 D43 3.13715 0.00000 -0.00000 0.00002 0.00002 3.13716 D44 0.00365 -0.00000 -0.00000 -0.00001 -0.00001 0.00364 D45 0.00234 -0.00000 0.00001 -0.00007 -0.00006 0.00228 D46 -3.10882 -0.00000 -0.00000 0.00003 0.00002 -3.10880 D47 3.13587 -0.00000 0.00001 -0.00004 -0.00003 3.13584 D48 0.02471 0.00000 -0.00001 0.00005 0.00005 0.02476 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000972 0.001800 YES RMS Displacement 0.000306 0.001200 YES Predicted change in Energy=-8.695400D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5056 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3964 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3975 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5368 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0153 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0869 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5276 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0937 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0956 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0921 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0918 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0899 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3914 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0847 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3895 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0836 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3923 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3889 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0825 -DE/DX = 0.0 ! ! A1 A(2,1,8) 118.4128 -DE/DX = 0.0 ! ! A2 A(2,1,12) 123.0042 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.5293 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.6792 -DE/DX = 0.0 ! ! A5 A(1,2,20) 111.7273 -DE/DX = -0.001 ! ! A6 A(1,2,21) 107.9964 -DE/DX = 0.0011 ! ! A7 A(3,2,20) 111.4283 -DE/DX = -0.0001 ! ! A8 A(3,2,21) 107.8315 -DE/DX = 0.0001 ! ! A9 A(20,2,21) 100.9976 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.0663 -DE/DX = 0.0 ! ! A11 A(2,3,18) 107.3009 -DE/DX = 0.0 ! ! A12 A(2,3,19) 105.8382 -DE/DX = 0.0 ! ! A13 A(4,3,18) 108.5048 -DE/DX = 0.0011 ! ! A14 A(4,3,19) 109.9791 -DE/DX = -0.0011 ! ! A15 A(18,3,19) 106.5642 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.6175 -DE/DX = 0.0 ! ! A17 A(3,4,6) 112.141 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.1673 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.4295 -DE/DX = 0.0 ! ! A20 A(5,4,7) 108.0788 -DE/DX = 0.0 ! ! A21 A(6,4,7) 108.2524 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.913 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.5558 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.5312 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.0366 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7384 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.2229 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.5399 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2443 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.2127 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.3406 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0074 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.6503 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6338 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.6789 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.6644 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 103.3567 -DE/DX = 0.0007 ! ! D2 D(8,1,2,20) -127.7418 -DE/DX = -0.0004 ! ! D3 D(8,1,2,21) -17.5372 -DE/DX = -0.0003 ! ! D4 D(12,1,2,3) -73.9344 -DE/DX = 0.0007 ! ! D5 D(12,1,2,20) 54.967 -DE/DX = -0.0004 ! ! D6 D(12,1,2,21) 165.1716 -DE/DX = -0.0003 ! ! D7 D(2,1,8,9) -176.4695 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 3.5846 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.9448 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.0011 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 176.4957 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -5.2483 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.7924 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 177.4636 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 77.9998 -DE/DX = -0.0029 ! ! D16 D(1,2,3,18) -159.1252 -DE/DX = -0.0015 ! ! D17 D(1,2,3,19) -45.6253 -DE/DX = -0.0015 ! ! D18 D(20,2,3,4) -51.0478 -DE/DX = -0.0014 ! ! D19 D(20,2,3,18) 71.8272 -DE/DX = 0.0001 ! ! D20 D(20,2,3,19) -174.6728 -DE/DX = 0.0001 ! ! D21 D(21,2,3,4) -161.0173 -DE/DX = -0.0014 ! ! D22 D(21,2,3,18) -38.1423 -DE/DX = 0.0001 ! ! D23 D(21,2,3,19) 75.3576 -DE/DX = 0.0001 ! ! D24 D(2,3,4,5) 179.8126 -DE/DX = 0.0006 ! ! D25 D(2,3,4,6) -60.9563 -DE/DX = 0.0006 ! ! D26 D(2,3,4,7) 60.3865 -DE/DX = 0.0006 ! ! D27 D(18,3,4,5) 57.5464 -DE/DX = -0.0003 ! ! D28 D(18,3,4,6) 176.7775 -DE/DX = -0.0003 ! ! D29 D(18,3,4,7) -61.8796 -DE/DX = -0.0003 ! ! D30 D(19,3,4,5) -58.6573 -DE/DX = -0.0003 ! ! D31 D(19,3,4,6) 60.5738 -DE/DX = -0.0003 ! ! D32 D(19,3,4,7) -178.0833 -DE/DX = -0.0003 ! ! D33 D(1,8,9,10) -0.4364 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) -179.9019 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.5095 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) 0.044 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.2402 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.5952 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.2227 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) -0.1324 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.39 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.1464 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.7453 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.2089 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) 0.1341 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.1221 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.6722 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 1.416 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01750628 RMS(Int)= 0.00825300 Iteration 2 RMS(Cart)= 0.00019649 RMS(Int)= 0.00825200 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00825200 Iteration 1 RMS(Cart)= 0.01140917 RMS(Int)= 0.00538092 Iteration 2 RMS(Cart)= 0.00743789 RMS(Int)= 0.00596025 Iteration 3 RMS(Cart)= 0.00484946 RMS(Int)= 0.00684729 Iteration 4 RMS(Cart)= 0.00316229 RMS(Int)= 0.00756996 Iteration 5 RMS(Cart)= 0.00206238 RMS(Int)= 0.00808581 Iteration 6 RMS(Cart)= 0.00134518 RMS(Int)= 0.00843758 Iteration 7 RMS(Cart)= 0.00087745 RMS(Int)= 0.00867273 Iteration 8 RMS(Cart)= 0.00057238 RMS(Int)= 0.00882834 Iteration 9 RMS(Cart)= 0.00037339 RMS(Int)= 0.00893074 Iteration 10 RMS(Cart)= 0.00024358 RMS(Int)= 0.00899791 Iteration 11 RMS(Cart)= 0.00015891 RMS(Int)= 0.00904187 Iteration 12 RMS(Cart)= 0.00010367 RMS(Int)= 0.00907062 Iteration 13 RMS(Cart)= 0.00006763 RMS(Int)= 0.00908940 Iteration 14 RMS(Cart)= 0.00004412 RMS(Int)= 0.00910167 Iteration 15 RMS(Cart)= 0.00002878 RMS(Int)= 0.00910967 Iteration 16 RMS(Cart)= 0.00001878 RMS(Int)= 0.00911490 Iteration 17 RMS(Cart)= 0.00001225 RMS(Int)= 0.00911831 Iteration 18 RMS(Cart)= 0.00000799 RMS(Int)= 0.00912053 Iteration 19 RMS(Cart)= 0.00000521 RMS(Int)= 0.00912198 Iteration 20 RMS(Cart)= 0.00000340 RMS(Int)= 0.00912293 Iteration 21 RMS(Cart)= 0.00000222 RMS(Int)= 0.00912355 Iteration 22 RMS(Cart)= 0.00000145 RMS(Int)= 0.00912395 Iteration 23 RMS(Cart)= 0.00000094 RMS(Int)= 0.00912422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006133 0.078390 -0.168630 2 6 0 0.167441 0.206638 1.322826 3 6 0 1.452296 -0.400342 1.908059 4 6 0 2.722254 0.448909 1.882717 5 1 0 3.540778 -0.101505 2.351635 6 1 0 3.033453 0.693795 0.865046 7 1 0 2.583676 1.380886 2.430972 8 6 0 -0.852610 -0.906155 -0.661823 9 6 0 -0.985086 -1.118884 -2.030509 10 6 0 -0.264520 -0.340754 -2.928263 11 6 0 0.584063 0.653165 -2.448102 12 6 0 0.717370 0.861975 -1.081431 13 1 0 1.356644 1.657668 -0.720925 14 1 0 1.139060 1.273639 -3.141822 15 1 0 -0.370071 -0.499137 -3.994843 16 1 0 -1.658219 -1.887023 -2.392426 17 1 0 -1.425086 -1.513034 0.031481 18 1 0 1.256618 -0.627921 2.959843 19 1 0 1.585682 -1.361632 1.399507 20 35 0 -0.155815 2.069567 2.020532 21 1 0 -0.674502 -0.327220 1.755983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505626 0.000000 3 C 2.575501 1.536807 0.000000 4 C 3.423832 2.626641 1.527960 0.000000 5 H 4.344860 3.540170 2.155880 1.092163 0.000000 6 H 3.257587 2.942942 2.187480 1.092002 1.760632 7 H 3.885635 2.906035 2.173990 1.090124 1.766302 8 C 1.396427 2.493521 3.488944 4.592444 5.387973 9 C 2.425402 3.785523 4.687158 5.613883 6.381355 10 C 2.804374 4.307899 5.132350 5.717510 6.512669 11 C 2.420819 3.820060 4.565068 4.834209 5.687633 12 C 1.397523 2.551929 3.327252 3.602271 4.548172 13 H 2.150123 2.774277 3.340076 3.178827 4.160018 14 H 3.398826 4.692081 5.329318 5.332230 6.151206 15 H 3.887798 5.391163 6.178594 6.708724 7.465294 16 H 3.402673 4.638916 5.511777 6.551486 7.261112 17 H 2.149665 2.676001 3.610949 4.947395 5.659976 18 H 3.442373 2.136029 1.093770 2.113729 2.421656 19 H 2.650979 2.115835 1.095671 2.191654 2.513338 20 Br 2.963687 2.015388 2.949427 3.305874 4.299765 21 H 2.081326 1.086967 2.133481 3.486602 4.263137 6 7 8 9 10 6 H 0.000000 7 H 1.768196 0.000000 8 C 4.471315 5.157907 0.000000 9 C 5.274343 6.236163 1.391440 0.000000 10 C 5.131872 6.308539 2.408792 1.389484 0.000000 11 C 4.120451 5.322913 2.772418 2.403491 1.392308 12 C 3.030065 4.011152 2.401498 2.779012 2.412769 13 H 2.501208 3.393622 3.384891 3.861082 3.390311 14 H 4.469892 5.757990 3.855988 3.386913 2.149863 15 H 6.051907 7.317800 3.392274 2.149637 1.083429 16 H 6.267657 7.206807 2.146181 1.083572 2.149527 17 H 5.044154 5.495680 1.084759 2.144938 3.388398 18 H 3.048319 2.464973 4.200325 5.492713 6.088195 19 H 2.570305 3.095371 3.225184 4.293342 4.816122 20 Br 3.660508 2.854392 4.066383 5.221575 5.505637 21 H 3.947806 3.740182 2.492524 3.880814 4.702173 11 12 13 14 15 11 C 0.000000 12 C 1.388943 0.000000 13 H 2.142207 1.082481 0.000000 14 H 1.083632 2.143012 2.460805 0.000000 15 H 2.151877 3.394572 4.283910 2.479487 0.000000 16 H 3.388729 3.862527 4.944507 4.286741 2.480583 17 H 3.857127 3.386644 4.284564 4.940672 4.283962 18 H 5.598159 4.340792 4.333818 6.392188 7.143554 19 H 4.457212 3.442883 3.696601 5.269515 5.802402 20 Br 4.745767 3.441352 3.157971 5.381459 6.544377 21 H 4.496607 3.376746 3.768344 5.462624 5.761444 16 17 18 19 20 16 H 0.000000 17 H 2.463644 0.000000 18 H 6.223214 4.068202 0.000000 19 H 5.017736 3.310459 1.755353 0.000000 20 Br 6.114410 4.289802 3.186489 3.897641 0.000000 21 H 4.539821 2.223384 2.295414 2.511078 2.466498 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6022991 0.5452883 0.4994369 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 744.9471161128 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.09D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.010437 0.004656 0.014434 Rot= 0.999995 -0.001212 -0.002650 0.001480 Ang= -0.37 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83120422 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003487925 0.007220242 -0.001496036 2 6 -0.005795392 -0.009944846 0.000022297 3 6 -0.000789839 0.006068528 0.009163359 4 6 0.002208239 -0.003097260 -0.006947208 5 1 0.000085736 -0.000054927 -0.000120085 6 1 0.000458098 0.000545060 -0.000127355 7 1 -0.000447008 -0.000633663 -0.000229062 8 6 -0.000102137 0.000101314 0.000045638 9 6 0.000134756 -0.000049214 0.000140169 10 6 0.000085377 0.000108454 0.000033231 11 6 0.000097979 0.000136689 -0.000198122 12 6 -0.000223477 -0.000152355 0.000003133 13 1 0.000275363 0.000053247 0.000236857 14 1 -0.000010058 -0.000018505 -0.000040902 15 1 0.000000564 0.000003242 0.000013634 16 1 0.000017973 -0.000001284 0.000029816 17 1 -0.000065635 0.000005728 -0.000016849 18 1 -0.002449213 -0.001707227 -0.000294141 19 1 0.002664291 0.001461528 -0.000364726 20 35 0.000014301 -0.001043442 -0.002901246 21 1 0.000352157 0.000998692 0.003047597 ------------------------------------------------------------------- Cartesian Forces: Max 0.009944846 RMS 0.002591271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007394281 RMS 0.001449826 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 15 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00192 0.00321 0.01456 0.01786 0.02159 Eigenvalues --- 0.02176 0.02199 0.02232 0.02288 0.02342 Eigenvalues --- 0.02629 0.02845 0.03714 0.04837 0.05240 Eigenvalues --- 0.05526 0.05691 0.08709 0.10155 0.11249 Eigenvalues --- 0.12331 0.13252 0.14864 0.15492 0.15886 Eigenvalues --- 0.15991 0.16016 0.16206 0.16438 0.17884 Eigenvalues --- 0.21322 0.22021 0.22388 0.22626 0.23263 Eigenvalues --- 0.24654 0.29415 0.30690 0.33245 0.33703 Eigenvalues --- 0.34006 0.34451 0.34614 0.34910 0.35105 Eigenvalues --- 0.35442 0.35574 0.35579 0.35591 0.35920 Eigenvalues --- 0.36007 0.42671 0.42799 0.46582 0.47333 Eigenvalues --- 0.482611000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.05758051D-03 EMin= 1.91725037D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03636898 RMS(Int)= 0.00060744 Iteration 2 RMS(Cart)= 0.00075054 RMS(Int)= 0.00010321 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00010321 Iteration 1 RMS(Cart)= 0.00000783 RMS(Int)= 0.00000366 Iteration 2 RMS(Cart)= 0.00000510 RMS(Int)= 0.00000405 Iteration 3 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000465 Iteration 4 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000514 Iteration 5 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000549 Iteration 6 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84522 0.00021 0.00000 0.00038 0.00038 2.84560 R2 2.63886 -0.00018 0.00000 -0.00011 -0.00011 2.63876 R3 2.64093 -0.00003 0.00000 -0.00004 -0.00004 2.64089 R4 2.90414 0.00084 0.00000 0.00423 0.00423 2.90837 R5 3.80853 -0.00197 0.00000 -0.00266 -0.00266 3.80587 R6 2.05407 0.00045 0.00000 -0.00026 -0.00026 2.05381 R7 2.88743 0.00024 0.00000 0.00024 0.00024 2.88766 R8 2.06693 0.00051 0.00000 0.00044 0.00044 2.06737 R9 2.07052 -0.00079 0.00000 -0.00134 -0.00134 2.06918 R10 2.06389 0.00004 0.00000 0.00009 0.00009 2.06398 R11 2.06358 0.00037 0.00000 -0.00006 -0.00006 2.06353 R12 2.06004 -0.00060 0.00000 -0.00116 -0.00116 2.05887 R13 2.62944 -0.00007 0.00000 0.00010 0.00010 2.62954 R14 2.04990 0.00002 0.00000 -0.00017 -0.00017 2.04972 R15 2.62574 0.00019 0.00000 -0.00010 -0.00010 2.62565 R16 2.04765 -0.00002 0.00000 0.00001 0.00001 2.04767 R17 2.63108 -0.00007 0.00000 0.00005 0.00005 2.63113 R18 2.04738 -0.00001 0.00000 -0.00000 -0.00000 2.04738 R19 2.62472 0.00003 0.00000 0.00011 0.00011 2.62484 R20 2.04777 0.00001 0.00000 -0.00005 -0.00005 2.04772 R21 2.04559 0.00028 0.00000 0.00014 0.00014 2.04573 A1 2.06667 0.00054 0.00000 0.00227 0.00227 2.06894 A2 2.14686 -0.00072 0.00000 -0.00235 -0.00236 2.14450 A3 2.06872 0.00017 0.00000 -0.00002 -0.00002 2.06870 A4 2.01879 -0.00082 0.00000 -0.00237 -0.00264 2.01615 A5 1.98721 -0.00513 0.00000 -0.03507 -0.03501 1.95220 A6 1.84412 0.00480 0.00000 0.03469 0.03473 1.87885 A7 1.94695 0.00287 0.00000 0.00833 0.00798 1.95493 A8 1.87743 -0.00089 0.00000 0.00257 0.00234 1.87977 A9 1.76379 -0.00034 0.00000 -0.00350 -0.00320 1.76059 A10 2.05901 0.00045 0.00000 0.00630 0.00609 2.06509 A11 1.87423 -0.00183 0.00000 -0.00380 -0.00413 1.87010 A12 1.84580 0.00173 0.00000 0.00381 0.00366 1.84946 A13 1.85489 0.00412 0.00000 0.02939 0.02938 1.88427 A14 1.95925 -0.00444 0.00000 -0.03469 -0.03456 1.92469 A15 1.86039 -0.00007 0.00000 -0.00077 -0.00051 1.85988 A16 1.91312 0.00006 0.00000 -0.00102 -0.00102 1.91210 A17 1.95731 0.00100 0.00000 0.00246 0.00246 1.95976 A18 1.94033 -0.00099 0.00000 -0.00100 -0.00100 1.93933 A19 1.87503 -0.00033 0.00000 -0.00065 -0.00065 1.87437 A20 1.88619 0.00034 0.00000 0.00168 0.00168 1.88788 A21 1.88936 -0.00008 0.00000 -0.00146 -0.00146 1.88790 A22 2.11034 -0.00023 0.00000 -0.00004 -0.00004 2.11030 A23 2.08662 0.00015 0.00000 -0.00015 -0.00015 2.08648 A24 2.08622 0.00007 0.00000 0.00019 0.00019 2.08641 A25 2.09503 0.00011 0.00000 0.00009 0.00009 2.09512 A26 2.08986 -0.00008 0.00000 0.00028 0.00028 2.09013 A27 2.09826 -0.00003 0.00000 -0.00036 -0.00036 2.09790 A28 2.08635 0.00007 0.00000 -0.00002 -0.00002 2.08633 A29 2.09864 -0.00004 0.00000 -0.00026 -0.00026 2.09837 A30 2.09814 -0.00004 0.00000 0.00029 0.00029 2.09843 A31 2.10036 -0.00024 0.00000 -0.00010 -0.00010 2.10025 A32 2.09454 0.00008 0.00000 0.00009 0.00009 2.09463 A33 2.08826 0.00017 0.00000 0.00001 0.00001 2.08827 A34 2.10545 0.00011 0.00000 0.00010 0.00010 2.10555 A35 2.08883 -0.00020 0.00000 0.00030 0.00030 2.08913 A36 2.08850 0.00010 0.00000 -0.00039 -0.00039 2.08810 D1 1.77927 0.00127 0.00000 0.04912 0.04903 1.82830 D2 -2.21469 -0.00050 0.00000 0.02327 0.02360 -2.19110 D3 -0.29508 -0.00051 0.00000 0.02289 0.02266 -0.27242 D4 -1.31498 0.00131 0.00000 0.05167 0.05158 -1.26339 D5 0.97425 -0.00046 0.00000 0.02582 0.02614 1.00039 D6 2.89386 -0.00047 0.00000 0.02544 0.02520 2.91907 D7 -3.07994 0.00009 0.00000 0.00170 0.00171 -3.07823 D8 0.06260 0.00007 0.00000 0.00169 0.00169 0.06430 D9 0.01646 0.00003 0.00000 -0.00080 -0.00080 0.01566 D10 -3.12418 0.00001 0.00000 -0.00081 -0.00081 -3.12499 D11 3.08042 -0.00003 0.00000 -0.00169 -0.00169 3.07873 D12 -0.09170 0.00006 0.00000 -0.00162 -0.00161 -0.09331 D13 -0.01378 -0.00000 0.00000 0.00080 0.00080 -0.01297 D14 3.09730 0.00009 0.00000 0.00088 0.00088 3.09817 D15 1.46607 -0.00739 0.00000 0.00000 0.00000 1.46607 D16 -2.72405 -0.00313 0.00000 0.03981 0.03975 -2.68430 D17 -0.74255 -0.00322 0.00000 0.03901 0.03902 -0.70353 D18 -0.84205 -0.00194 0.00000 0.04558 0.04567 -0.79639 D19 1.25101 0.00232 0.00000 0.08539 0.08542 1.33642 D20 -3.05068 0.00223 0.00000 0.08459 0.08469 -2.96599 D21 -2.76121 -0.00244 0.00000 0.04432 0.04432 -2.71689 D22 -0.66815 0.00182 0.00000 0.08413 0.08407 -0.58408 D23 1.31335 0.00174 0.00000 0.08333 0.08335 1.39670 D24 3.11726 0.00070 0.00000 0.02315 0.02319 3.14045 D25 -1.08491 0.00097 0.00000 0.02321 0.02325 -1.06165 D26 1.03304 0.00086 0.00000 0.02234 0.02238 1.05542 D27 1.01415 -0.00044 0.00000 0.00084 0.00067 1.01482 D28 3.09517 -0.00017 0.00000 0.00090 0.00073 3.09590 D29 -1.07007 -0.00028 0.00000 0.00003 -0.00014 -1.07021 D30 -1.01328 -0.00050 0.00000 0.00241 0.00255 -1.01072 D31 1.06774 -0.00023 0.00000 0.00248 0.00262 1.07036 D32 -3.09750 -0.00034 0.00000 0.00161 0.00174 -3.09575 D33 -0.00761 -0.00005 0.00000 0.00058 0.00058 -0.00702 D34 -3.13986 -0.00003 0.00000 0.00007 0.00007 -3.13980 D35 3.13303 -0.00002 0.00000 0.00059 0.00060 3.13363 D36 0.00078 -0.00000 0.00000 0.00008 0.00008 0.00086 D37 -0.00420 0.00003 0.00000 -0.00035 -0.00035 -0.00456 D38 -3.13452 0.00001 0.00000 -0.00057 -0.00057 -3.13509 D39 3.12801 0.00001 0.00000 0.00017 0.00017 3.12818 D40 -0.00231 -0.00001 0.00000 -0.00004 -0.00004 -0.00235 D41 0.00684 0.00000 0.00000 0.00036 0.00036 0.00720 D42 -3.12669 -0.00003 0.00000 -0.00044 -0.00044 -3.12712 D43 3.13716 0.00002 0.00000 0.00057 0.00057 3.13773 D44 0.00364 -0.00002 0.00000 -0.00023 -0.00023 0.00341 D45 0.00228 -0.00002 0.00000 -0.00060 -0.00060 0.00169 D46 -3.10880 -0.00011 0.00000 -0.00068 -0.00068 -3.10948 D47 3.13584 0.00002 0.00000 0.00020 0.00020 3.13604 D48 0.02476 -0.00007 0.00000 0.00011 0.00011 0.02487 Item Value Threshold Converged? Maximum Force 0.003006 0.000450 NO RMS Force 0.000781 0.000300 NO Maximum Displacement 0.123802 0.001800 NO RMS Displacement 0.036435 0.001200 NO Predicted change in Energy=-5.545022D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000289 0.062938 -0.162834 2 6 0 0.161128 0.182962 1.329560 3 6 0 1.465211 -0.397791 1.904668 4 6 0 2.718252 0.476622 1.886358 5 1 0 3.553586 -0.072331 2.326571 6 1 0 3.011187 0.759308 0.873107 7 1 0 2.569034 1.388439 2.463724 8 6 0 -0.879082 -0.899099 -0.663873 9 6 0 -1.009727 -1.103637 -2.034038 10 6 0 -0.265978 -0.340139 -2.925346 11 6 0 0.603785 0.631443 -2.437355 12 6 0 0.735154 0.832011 -1.069202 13 1 0 1.392108 1.610568 -0.702889 14 1 0 1.177522 1.240439 -3.125941 15 1 0 -0.369789 -0.492714 -3.992941 16 1 0 -1.699057 -1.854140 -2.402433 17 1 0 -1.469118 -1.494594 0.024420 18 1 0 1.263683 -0.676801 2.943123 19 1 0 1.645403 -1.330534 1.360186 20 35 0 -0.175717 2.062067 1.971136 21 1 0 -0.668315 -0.343989 1.793827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505827 0.000000 3 C 2.575428 1.539043 0.000000 4 C 3.428943 2.633466 1.528086 0.000000 5 H 4.340663 3.545134 2.155282 1.092209 0.000000 6 H 3.259389 2.943359 2.189301 1.091971 1.760221 7 H 3.905664 2.921902 2.172921 1.089508 1.766920 8 C 1.396370 2.495329 3.513463 4.619210 5.410624 9 C 2.425373 3.786823 4.704991 5.636005 6.395494 10 C 2.804433 4.308164 5.131216 5.720597 6.499494 11 C 2.420920 3.819258 4.544727 4.815541 5.647266 12 C 1.397500 2.550457 3.299894 3.576914 4.504738 13 H 2.150344 2.772042 3.292143 3.122290 4.084333 14 H 3.398881 4.690714 5.298452 5.299095 6.090890 15 H 3.887856 5.391421 6.177218 6.711316 7.450223 16 H 3.402758 4.640888 5.539373 6.583221 7.288935 17 H 2.149448 2.678673 3.653573 4.988645 5.705286 18 H 3.433707 2.135042 1.094005 2.136096 2.447279 19 H 2.639650 2.120066 1.094961 2.166489 2.481559 20 Br 2.929389 2.013981 2.957695 3.300891 4.311576 21 H 2.107402 1.086829 2.137081 3.485800 4.264044 6 7 8 9 10 6 H 0.000000 7 H 1.766740 0.000000 8 C 4.499646 5.186926 0.000000 9 C 5.299982 6.264810 1.391495 0.000000 10 C 5.135839 6.329878 2.408858 1.389433 0.000000 11 C 4.095252 5.334400 2.772489 2.403454 1.392334 12 C 2.993021 4.019240 2.401415 2.778895 2.412773 13 H 2.414504 3.385548 3.385004 3.861046 3.390254 14 H 4.425630 5.762167 3.856038 3.386887 2.149920 15 H 6.056152 7.339205 3.392230 2.149430 1.083427 16 H 6.304416 7.239503 2.146404 1.083579 2.149268 17 H 5.086598 5.528902 1.084667 2.145026 3.388426 18 H 3.066128 2.489775 4.201342 5.488416 6.073889 19 H 2.543629 3.076313 3.264349 4.315316 4.795836 20 Br 3.613752 2.868810 4.025730 5.172879 5.454748 21 H 3.950155 3.732358 2.528410 3.917420 4.736294 11 12 13 14 15 11 C 0.000000 12 C 1.389003 0.000000 13 H 2.142081 1.082554 0.000000 14 H 1.083606 2.143053 2.460533 0.000000 15 H 2.152074 3.394709 4.283983 2.479855 0.000000 16 H 3.388572 3.862421 4.944486 4.286559 2.479949 17 H 3.857110 3.386431 4.284580 4.940636 4.283862 18 H 5.576424 4.319098 4.306037 6.365278 7.128190 19 H 4.399504 3.377437 3.601461 5.191739 5.780908 20 Br 4.699904 3.403877 3.132465 5.337276 6.491131 21 H 4.524667 3.398476 3.781432 5.488319 5.796371 16 17 18 19 20 16 H 0.000000 17 H 2.464094 0.000000 18 H 6.224059 4.081154 0.000000 19 H 5.061311 3.392850 1.754641 0.000000 20 Br 6.065092 4.255870 3.243151 3.898651 0.000000 21 H 4.577289 2.257428 2.272502 2.552373 2.462355 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5895195 0.5534878 0.5053118 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.6730714199 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.09D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.010978 -0.012771 -0.024195 Rot= 0.999995 0.002431 0.001871 -0.000086 Ang= 0.35 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83178472 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001785446 0.003598532 -0.000384469 2 6 -0.002523796 -0.006273958 -0.001239594 3 6 -0.000525691 0.003886814 0.005688796 4 6 0.001024095 -0.001585295 -0.003911279 5 1 0.000003892 -0.000001570 0.000017445 6 1 -0.000058605 0.000055672 -0.000008272 7 1 0.000042580 -0.000004639 0.000014796 8 6 -0.000016687 0.000113697 0.000096498 9 6 0.000021085 0.000014095 -0.000019148 10 6 -0.000058112 -0.000003791 0.000020856 11 6 0.000119876 0.000037761 0.000112474 12 6 -0.000048631 0.000068041 -0.000149814 13 1 0.000079620 -0.000007579 0.000047707 14 1 -0.000001482 0.000005492 -0.000020315 15 1 0.000023821 0.000028056 0.000003360 16 1 0.000008965 -0.000009915 0.000041721 17 1 -0.000013150 -0.000022148 0.000019732 18 1 -0.000079487 -0.000182994 -0.000124264 19 1 0.000201091 0.000120459 -0.000048890 20 35 0.000042798 0.000050651 -0.000242552 21 1 -0.000027628 0.000112619 0.000085212 ------------------------------------------------------------------- Cartesian Forces: Max 0.006273958 RMS 0.001439048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003877415 RMS 0.000646079 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 15 out of 61 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= -5.80D-04 DEPred=-5.55D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 1.4733D+00 6.6680D-01 Trust test= 1.05D+00 RLast= 2.22D-01 DXMaxT set to 8.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.00320 0.01402 0.01785 0.02159 Eigenvalues --- 0.02176 0.02199 0.02232 0.02285 0.02342 Eigenvalues --- 0.02631 0.02846 0.03713 0.04804 0.05246 Eigenvalues --- 0.05501 0.05685 0.08751 0.10251 0.11219 Eigenvalues --- 0.12324 0.13254 0.14876 0.15490 0.15886 Eigenvalues --- 0.15991 0.16016 0.16209 0.16443 0.17800 Eigenvalues --- 0.21309 0.22023 0.22376 0.22709 0.23250 Eigenvalues --- 0.24622 0.29405 0.30682 0.33246 0.33708 Eigenvalues --- 0.34004 0.34454 0.34614 0.34916 0.35106 Eigenvalues --- 0.35442 0.35574 0.35579 0.35591 0.35910 Eigenvalues --- 0.36005 0.42670 0.42797 0.46582 0.47334 Eigenvalues --- 0.482531000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.68901051D-06 EMin= 1.91689976D-03 Quartic linear search produced a step of 0.11153. Iteration 1 RMS(Cart)= 0.01547184 RMS(Int)= 0.00006358 Iteration 2 RMS(Cart)= 0.00009905 RMS(Int)= 0.00001303 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001303 Iteration 1 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84560 -0.00028 0.00004 -0.00136 -0.00132 2.84429 R2 2.63876 -0.00016 -0.00001 -0.00041 -0.00043 2.63833 R3 2.64089 0.00007 -0.00000 0.00053 0.00053 2.64142 R4 2.90837 0.00026 0.00047 0.00034 0.00082 2.90919 R5 3.80587 -0.00004 -0.00030 0.00322 0.00293 3.80880 R6 2.05381 0.00000 -0.00003 -0.00024 -0.00027 2.05354 R7 2.88766 -0.00000 0.00003 -0.00005 -0.00003 2.88764 R8 2.06737 -0.00006 0.00005 -0.00036 -0.00031 2.06706 R9 2.06918 -0.00004 -0.00015 0.00021 0.00007 2.06924 R10 2.06398 0.00001 0.00001 0.00002 0.00003 2.06401 R11 2.06353 0.00001 -0.00001 -0.00024 -0.00024 2.06328 R12 2.05887 -0.00000 -0.00013 0.00021 0.00008 2.05896 R13 2.62954 -0.00001 0.00001 0.00020 0.00021 2.62975 R14 2.04972 0.00003 -0.00002 0.00002 0.00000 2.04973 R15 2.62565 0.00005 -0.00001 -0.00015 -0.00016 2.62548 R16 2.04767 -0.00001 0.00000 -0.00003 -0.00003 2.04764 R17 2.63113 0.00004 0.00001 0.00031 0.00031 2.63144 R18 2.04738 -0.00001 -0.00000 -0.00002 -0.00002 2.04736 R19 2.62484 -0.00015 0.00001 -0.00055 -0.00053 2.62430 R20 2.04772 0.00002 -0.00001 0.00004 0.00003 2.04775 R21 2.04573 0.00006 0.00002 -0.00003 -0.00001 2.04572 A1 2.06894 0.00010 0.00025 0.00066 0.00091 2.06985 A2 2.14450 -0.00021 -0.00026 -0.00073 -0.00100 2.14351 A3 2.06870 0.00011 -0.00000 0.00019 0.00018 2.06888 A4 2.01615 -0.00004 -0.00029 0.00209 0.00175 2.01790 A5 1.95220 -0.00159 -0.00390 -0.00160 -0.00549 1.94670 A6 1.87885 0.00153 0.00387 -0.00110 0.00277 1.88162 A7 1.95493 0.00005 0.00089 -0.00139 -0.00054 1.95439 A8 1.87977 0.00025 0.00026 0.00176 0.00199 1.88176 A9 1.76059 -0.00000 -0.00036 0.00015 -0.00017 1.76042 A10 2.06509 -0.00005 0.00068 0.00068 0.00133 2.06643 A11 1.87010 -0.00005 -0.00046 0.00130 0.00080 1.87090 A12 1.84946 0.00016 0.00041 -0.00087 -0.00048 1.84898 A13 1.88427 0.00151 0.00328 -0.00058 0.00270 1.88697 A14 1.92469 -0.00152 -0.00385 -0.00008 -0.00392 1.92076 A15 1.85988 -0.00004 -0.00006 -0.00054 -0.00056 1.85932 A16 1.91210 0.00000 -0.00011 -0.00032 -0.00043 1.91167 A17 1.95976 -0.00003 0.00027 -0.00033 -0.00006 1.95970 A18 1.93933 0.00005 -0.00011 0.00092 0.00081 1.94014 A19 1.87437 0.00004 -0.00007 0.00029 0.00022 1.87459 A20 1.88788 -0.00003 0.00019 -0.00049 -0.00030 1.88758 A21 1.88790 -0.00002 -0.00016 -0.00010 -0.00026 1.88764 A22 2.11030 -0.00009 -0.00000 -0.00015 -0.00016 2.11014 A23 2.08648 0.00005 -0.00002 0.00004 0.00002 2.08650 A24 2.08641 0.00005 0.00002 0.00011 0.00013 2.08654 A25 2.09512 0.00001 0.00001 -0.00003 -0.00002 2.09510 A26 2.09013 -0.00005 0.00003 -0.00020 -0.00017 2.08996 A27 2.09790 0.00003 -0.00004 0.00023 0.00019 2.09809 A28 2.08633 0.00004 -0.00000 0.00016 0.00015 2.08648 A29 2.09837 0.00002 -0.00003 0.00021 0.00018 2.09855 A30 2.09843 -0.00005 0.00003 -0.00036 -0.00032 2.09810 A31 2.10025 -0.00007 -0.00001 -0.00012 -0.00013 2.10012 A32 2.09463 0.00002 0.00001 -0.00012 -0.00011 2.09452 A33 2.08827 0.00005 0.00000 0.00023 0.00023 2.08851 A34 2.10555 -0.00000 0.00001 -0.00005 -0.00004 2.10551 A35 2.08913 -0.00003 0.00003 0.00006 0.00010 2.08923 A36 2.08810 0.00003 -0.00004 0.00001 -0.00004 2.08807 D1 1.82830 0.00102 0.00547 0.01930 0.02476 1.85306 D2 -2.19110 -0.00045 0.00263 0.01770 0.02037 -2.17073 D3 -0.27242 -0.00040 0.00253 0.01650 0.01900 -0.25342 D4 -1.26339 0.00100 0.00575 0.01650 0.02225 -1.24115 D5 1.00039 -0.00047 0.00292 0.01490 0.01785 1.01824 D6 2.91907 -0.00042 0.00281 0.01370 0.01648 2.93555 D7 -3.07823 -0.00001 0.00019 -0.00204 -0.00185 -3.08008 D8 0.06430 -0.00001 0.00019 -0.00250 -0.00231 0.06199 D9 0.01566 0.00000 -0.00009 0.00061 0.00052 0.01618 D10 -3.12499 -0.00000 -0.00009 0.00015 0.00006 -3.12493 D11 3.07873 0.00001 -0.00019 0.00166 0.00147 3.08020 D12 -0.09331 0.00005 -0.00018 0.00241 0.00223 -0.09108 D13 -0.01297 -0.00001 0.00009 -0.00115 -0.00106 -0.01403 D14 3.09817 0.00003 0.00010 -0.00040 -0.00030 3.09787 D15 1.46607 -0.00388 0.00000 0.00000 0.00000 1.46607 D16 -2.68430 -0.00194 0.00443 0.00080 0.00522 -2.67908 D17 -0.70353 -0.00193 0.00435 0.00036 0.00472 -0.69881 D18 -0.79639 -0.00160 0.00509 0.00171 0.00681 -0.78958 D19 1.33642 0.00034 0.00953 0.00250 0.01203 1.34845 D20 -2.96599 0.00035 0.00945 0.00207 0.01153 -2.95446 D21 -2.71689 -0.00176 0.00494 0.00125 0.00619 -2.71070 D22 -0.58408 0.00018 0.00938 0.00204 0.01141 -0.57267 D23 1.39670 0.00019 0.00930 0.00161 0.01091 1.40761 D24 3.14045 0.00078 0.00259 0.00298 0.00557 -3.13716 D25 -1.06165 0.00080 0.00259 0.00292 0.00552 -1.05613 D26 1.05542 0.00078 0.00250 0.00322 0.00572 1.06115 D27 1.01482 -0.00038 0.00007 0.00122 0.00128 1.01610 D28 3.09590 -0.00036 0.00008 0.00117 0.00122 3.09712 D29 -1.07021 -0.00037 -0.00002 0.00146 0.00142 -1.06878 D30 -1.01072 -0.00037 0.00028 0.00224 0.00254 -1.00818 D31 1.07036 -0.00034 0.00029 0.00218 0.00249 1.07285 D32 -3.09575 -0.00036 0.00019 0.00248 0.00269 -3.09306 D33 -0.00702 -0.00000 0.00007 -0.00018 -0.00011 -0.00714 D34 -3.13980 -0.00001 0.00001 -0.00065 -0.00064 -3.14044 D35 3.13363 0.00000 0.00007 0.00028 0.00034 3.13397 D36 0.00086 -0.00000 0.00001 -0.00019 -0.00018 0.00067 D37 -0.00456 0.00001 -0.00004 0.00027 0.00023 -0.00432 D38 -3.13509 -0.00000 -0.00006 -0.00018 -0.00024 -3.13533 D39 3.12818 0.00002 0.00002 0.00074 0.00076 3.12894 D40 -0.00235 0.00000 -0.00000 0.00029 0.00029 -0.00206 D41 0.00720 -0.00002 0.00004 -0.00081 -0.00077 0.00643 D42 -3.12712 -0.00001 -0.00005 0.00010 0.00005 -3.12707 D43 3.13773 -0.00001 0.00006 -0.00036 -0.00030 3.13744 D44 0.00341 0.00000 -0.00003 0.00056 0.00053 0.00394 D45 0.00169 0.00002 -0.00007 0.00126 0.00120 0.00289 D46 -3.10948 -0.00002 -0.00008 0.00052 0.00044 -3.10904 D47 3.13604 0.00001 0.00002 0.00035 0.00037 3.13641 D48 0.02487 -0.00003 0.00001 -0.00040 -0.00039 0.02449 Item Value Threshold Converged? Maximum Force 0.000279 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.046451 0.001800 NO RMS Displacement 0.015471 0.001200 NO Predicted change in Energy=-1.007492D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000940 0.054243 -0.162456 2 6 0 0.161957 0.171285 1.329453 3 6 0 1.472568 -0.396293 1.904029 4 6 0 2.716773 0.490693 1.889330 5 1 0 3.558266 -0.053447 2.323796 6 1 0 3.004530 0.783509 0.877612 7 1 0 2.560638 1.397001 2.473582 8 6 0 -0.890456 -0.895068 -0.665886 9 6 0 -1.023216 -1.094545 -2.036705 10 6 0 -0.269513 -0.338420 -2.925799 11 6 0 0.612748 0.620750 -2.435224 12 6 0 0.745678 0.816645 -1.066831 13 1 0 1.412242 1.585987 -0.698436 14 1 0 1.194311 1.224005 -3.122324 15 1 0 -0.374570 -0.487020 -3.993819 16 1 0 -1.721603 -1.835662 -2.406994 17 1 0 -1.487988 -1.484854 0.020857 18 1 0 1.273093 -0.685244 2.939987 19 1 0 1.665664 -1.323067 1.353737 20 35 0 -0.189289 2.050991 1.966391 21 1 0 -0.663212 -0.360462 1.795528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505131 0.000000 3 C 2.576632 1.539475 0.000000 4 C 3.431627 2.634875 1.528072 0.000000 5 H 4.341384 3.546002 2.154967 1.092226 0.000000 6 H 3.261154 2.942651 2.189149 1.091843 1.760275 7 H 3.912001 2.926616 2.173521 1.089552 1.766776 8 C 1.396145 2.495208 3.526630 4.632663 5.425648 9 C 2.425164 3.786553 4.716554 5.649270 6.409979 10 C 2.804174 4.307335 5.134728 5.726325 6.503180 11 C 2.420891 3.818118 4.539028 4.810987 5.637276 12 C 1.397779 2.549391 3.290227 3.567961 4.490441 13 H 2.150649 2.770727 3.271987 3.098065 4.053030 14 H 3.399014 4.689594 5.288385 5.288886 6.072923 15 H 3.887585 5.390590 6.181000 6.717423 7.454358 16 H 3.402477 4.640763 5.555127 6.600721 7.309835 17 H 2.149262 2.679093 3.673716 5.007393 5.728624 18 H 3.433711 2.135903 1.093843 2.137970 2.449668 19 H 2.639533 2.120097 1.094996 2.163657 2.476871 20 Br 2.924924 2.015529 2.958861 3.299343 4.312837 21 H 2.108739 1.086686 2.138835 3.486769 4.265466 6 7 8 9 10 6 H 0.000000 7 H 1.766503 0.000000 8 C 4.513416 5.198066 0.000000 9 C 5.314421 6.276504 1.391604 0.000000 10 C 5.142374 6.338356 2.408866 1.389345 0.000000 11 C 4.089253 5.337903 2.772703 2.403629 1.392500 12 C 2.980665 4.020624 2.401594 2.778901 2.412582 13 H 2.379764 3.378791 3.385131 3.861045 3.390101 14 H 4.412529 5.762894 3.856269 3.386985 2.150017 15 H 6.063283 7.347943 3.392312 2.149447 1.083414 16 H 6.323372 7.253119 2.146388 1.083565 2.149292 17 H 5.105117 5.541870 1.084669 2.145208 3.388476 18 H 3.067328 2.492198 4.210379 5.496183 6.075143 19 H 2.541047 3.074704 3.285698 4.333290 4.798840 20 Br 3.604501 2.871767 4.012453 5.158935 5.445112 21 H 3.950136 3.733851 2.529032 3.918481 4.737764 11 12 13 14 15 11 C 0.000000 12 C 1.388720 0.000000 13 H 2.141799 1.082548 0.000000 14 H 1.083623 2.142957 2.460438 0.000000 15 H 2.152016 3.394372 4.283644 2.479617 0.000000 16 H 3.388798 3.862415 4.944476 4.286702 2.480190 17 H 3.857329 3.386624 4.284715 4.940873 4.284039 18 H 5.570867 4.311429 4.291384 6.356339 7.129639 19 H 4.386716 3.359150 3.569066 5.171545 5.784280 20 Br 4.697134 3.405615 3.143635 5.337910 6.480736 21 H 4.526600 3.400537 3.783653 5.490555 5.797919 16 17 18 19 20 16 H 0.000000 17 H 2.464164 0.000000 18 H 6.235533 4.096860 0.000000 19 H 5.087184 3.427574 1.754172 0.000000 20 Br 6.048186 4.239567 3.251682 3.898777 0.000000 21 H 4.577947 2.256982 2.272564 2.558408 2.463515 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5862184 0.5550394 0.5060512 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.8443118946 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.08D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.005054 -0.009196 -0.004142 Rot= 0.999999 -0.000329 0.000458 -0.001184 Ang= -0.15 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83179539 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001666171 0.003413351 -0.000414628 2 6 -0.001970230 -0.005531935 -0.001069873 3 6 -0.000657441 0.003469645 0.005011290 4 6 0.000955571 -0.001357855 -0.003510302 5 1 0.000005827 -0.000004903 0.000003110 6 1 -0.000010654 0.000008490 0.000010586 7 1 0.000013452 -0.000008250 -0.000011169 8 6 0.000013358 0.000020095 -0.000003260 9 6 0.000005290 0.000003940 -0.000002553 10 6 -0.000007650 -0.000020268 0.000009602 11 6 0.000005842 0.000043113 0.000020575 12 6 -0.000004422 -0.000015337 -0.000056607 13 1 0.000018594 -0.000013201 0.000002740 14 1 -0.000000134 -0.000003377 -0.000005289 15 1 0.000006841 0.000006777 -0.000002288 16 1 -0.000003356 0.000002987 0.000012869 17 1 -0.000001367 -0.000011270 0.000010019 18 1 0.000003950 0.000007524 -0.000017410 19 1 -0.000006738 -0.000006499 0.000002826 20 35 -0.000008585 -0.000005041 0.000009583 21 1 -0.000024318 0.000002015 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.005531935 RMS 0.001278023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003437635 RMS 0.000568510 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 15 out of 61 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= -1.07D-05 DEPred=-1.01D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.80D-02 DXNew= 1.4733D+00 1.7397D-01 Trust test= 1.06D+00 RLast= 5.80D-02 DXMaxT set to 8.76D-01 ITU= 1 1 0 Eigenvalues --- 0.00186 0.00303 0.01428 0.01779 0.02160 Eigenvalues --- 0.02175 0.02199 0.02232 0.02284 0.02343 Eigenvalues --- 0.02632 0.02846 0.03710 0.04800 0.05286 Eigenvalues --- 0.05507 0.05697 0.08758 0.10267 0.11259 Eigenvalues --- 0.12321 0.13244 0.14898 0.15486 0.15889 Eigenvalues --- 0.15990 0.16016 0.16214 0.16446 0.17866 Eigenvalues --- 0.21315 0.22025 0.22350 0.22728 0.23285 Eigenvalues --- 0.24598 0.29443 0.30649 0.33210 0.33700 Eigenvalues --- 0.34006 0.34454 0.34614 0.34917 0.35106 Eigenvalues --- 0.35442 0.35574 0.35577 0.35591 0.35855 Eigenvalues --- 0.36018 0.42671 0.42802 0.46582 0.47331 Eigenvalues --- 0.481941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.74910481D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12248 -0.12248 Iteration 1 RMS(Cart)= 0.00222863 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84429 -0.00002 -0.00016 0.00001 -0.00016 2.84413 R2 2.63833 -0.00003 -0.00005 -0.00003 -0.00008 2.63825 R3 2.64142 0.00003 0.00006 0.00004 0.00011 2.64153 R4 2.90919 0.00004 0.00010 -0.00001 0.00009 2.90927 R5 3.80880 -0.00000 0.00036 -0.00011 0.00025 3.80905 R6 2.05354 0.00002 -0.00003 0.00006 0.00003 2.05357 R7 2.88764 0.00003 -0.00000 0.00009 0.00008 2.88772 R8 2.06706 -0.00002 -0.00004 -0.00002 -0.00006 2.06700 R9 2.06924 0.00000 0.00001 0.00001 0.00002 2.06926 R10 2.06401 0.00001 0.00000 0.00002 0.00002 2.06403 R11 2.06328 -0.00001 -0.00003 -0.00003 -0.00006 2.06323 R12 2.05896 -0.00001 0.00001 -0.00003 -0.00002 2.05893 R13 2.62975 -0.00001 0.00003 -0.00002 0.00001 2.62976 R14 2.04973 0.00001 0.00000 0.00003 0.00003 2.04975 R15 2.62548 0.00000 -0.00002 -0.00001 -0.00003 2.62545 R16 2.04764 -0.00000 -0.00000 -0.00001 -0.00001 2.04763 R17 2.63144 0.00001 0.00004 0.00002 0.00006 2.63150 R18 2.04736 0.00000 -0.00000 0.00000 0.00000 2.04736 R19 2.62430 -0.00003 -0.00007 -0.00003 -0.00010 2.62421 R20 2.04775 0.00000 0.00000 -0.00000 0.00000 2.04775 R21 2.04572 0.00000 -0.00000 -0.00000 -0.00000 2.04572 A1 2.06985 -0.00001 0.00011 -0.00006 0.00005 2.06990 A2 2.14351 0.00002 -0.00012 0.00013 0.00001 2.14351 A3 2.06888 -0.00000 0.00002 -0.00006 -0.00004 2.06884 A4 2.01790 -0.00001 0.00021 0.00020 0.00041 2.01831 A5 1.94670 -0.00121 -0.00067 0.00045 -0.00022 1.94649 A6 1.88162 0.00133 0.00034 -0.00041 -0.00007 1.88155 A7 1.95439 -0.00009 -0.00007 -0.00003 -0.00010 1.95429 A8 1.88176 0.00016 0.00024 -0.00016 0.00008 1.88184 A9 1.76042 -0.00003 -0.00002 -0.00015 -0.00017 1.76024 A10 2.06643 0.00003 0.00016 0.00003 0.00019 2.06662 A11 1.87090 -0.00005 0.00010 -0.00014 -0.00004 1.87086 A12 1.84898 0.00004 -0.00006 -0.00000 -0.00006 1.84892 A13 1.88697 0.00127 0.00033 -0.00039 -0.00007 1.88690 A14 1.92076 -0.00129 -0.00048 0.00049 0.00001 1.92077 A15 1.85932 -0.00001 -0.00007 0.00000 -0.00006 1.85925 A16 1.91167 -0.00000 -0.00005 0.00001 -0.00005 1.91162 A17 1.95970 -0.00000 -0.00001 0.00007 0.00007 1.95977 A18 1.94014 0.00002 0.00010 -0.00002 0.00008 1.94022 A19 1.87459 0.00000 0.00003 -0.00000 0.00003 1.87462 A20 1.88758 -0.00001 -0.00004 -0.00000 -0.00004 1.88754 A21 1.88764 -0.00001 -0.00003 -0.00006 -0.00009 1.88755 A22 2.11014 -0.00000 -0.00002 0.00004 0.00002 2.11016 A23 2.08650 -0.00000 0.00000 -0.00002 -0.00002 2.08648 A24 2.08654 0.00000 0.00002 -0.00002 0.00000 2.08654 A25 2.09510 0.00000 -0.00000 0.00001 0.00000 2.09511 A26 2.08996 -0.00001 -0.00002 -0.00006 -0.00008 2.08989 A27 2.09809 0.00001 0.00002 0.00005 0.00007 2.09816 A28 2.08648 0.00000 0.00002 -0.00000 0.00002 2.08650 A29 2.09855 0.00001 0.00002 0.00005 0.00007 2.09862 A30 2.09810 -0.00001 -0.00004 -0.00005 -0.00009 2.09802 A31 2.10012 -0.00001 -0.00002 -0.00003 -0.00005 2.10008 A32 2.09452 0.00000 -0.00001 -0.00001 -0.00003 2.09450 A33 2.08851 0.00001 0.00003 0.00005 0.00008 2.08858 A34 2.10551 0.00001 -0.00000 0.00006 0.00005 2.10557 A35 2.08923 -0.00001 0.00001 -0.00002 -0.00001 2.08921 A36 2.08807 -0.00000 -0.00000 -0.00004 -0.00004 2.08803 D1 1.85306 0.00083 0.00303 0.00044 0.00348 1.85654 D2 -2.17073 -0.00045 0.00249 0.00101 0.00350 -2.16723 D3 -0.25342 -0.00036 0.00233 0.00083 0.00316 -0.25027 D4 -1.24115 0.00083 0.00272 0.00030 0.00303 -1.23812 D5 1.01824 -0.00045 0.00219 0.00087 0.00305 1.02130 D6 2.93555 -0.00037 0.00202 0.00069 0.00271 2.93826 D7 -3.08008 -0.00001 -0.00023 -0.00035 -0.00058 -3.08066 D8 0.06199 -0.00001 -0.00028 -0.00033 -0.00062 0.06137 D9 0.01618 -0.00001 0.00006 -0.00021 -0.00015 0.01603 D10 -3.12493 -0.00001 0.00001 -0.00019 -0.00019 -3.12512 D11 3.08020 0.00001 0.00018 0.00057 0.00075 3.08095 D12 -0.09108 0.00001 0.00027 0.00052 0.00079 -0.09029 D13 -0.01403 0.00001 -0.00013 0.00043 0.00030 -0.01374 D14 3.09787 0.00001 -0.00004 0.00038 0.00034 3.09821 D15 1.46607 -0.00344 0.00000 0.00000 -0.00000 1.46607 D16 -2.67908 -0.00175 0.00064 -0.00062 0.00002 -2.67907 D17 -0.69881 -0.00177 0.00058 -0.00068 -0.00010 -0.69891 D18 -0.78958 -0.00160 0.00083 -0.00080 0.00003 -0.78955 D19 1.34845 0.00008 0.00147 -0.00143 0.00005 1.34850 D20 -2.95446 0.00007 0.00141 -0.00148 -0.00007 -2.95453 D21 -2.71070 -0.00161 0.00076 -0.00052 0.00024 -2.71046 D22 -0.57267 0.00007 0.00140 -0.00114 0.00025 -0.57241 D23 1.40761 0.00006 0.00134 -0.00120 0.00014 1.40774 D24 -3.13716 0.00069 0.00068 -0.00020 0.00048 -3.13668 D25 -1.05613 0.00070 0.00068 -0.00015 0.00052 -1.05561 D26 1.06115 0.00069 0.00070 -0.00019 0.00051 1.06166 D27 1.01610 -0.00034 0.00016 0.00029 0.00045 1.01654 D28 3.09712 -0.00034 0.00015 0.00034 0.00049 3.09762 D29 -1.06878 -0.00034 0.00017 0.00030 0.00048 -1.06831 D30 -1.00818 -0.00035 0.00031 0.00025 0.00056 -1.00763 D31 1.07285 -0.00034 0.00030 0.00029 0.00060 1.07345 D32 -3.09306 -0.00035 0.00033 0.00026 0.00059 -3.09248 D33 -0.00714 0.00000 -0.00001 -0.00002 -0.00004 -0.00718 D34 -3.14044 0.00000 -0.00008 0.00011 0.00003 -3.14041 D35 3.13397 -0.00000 0.00004 -0.00004 0.00000 3.13398 D36 0.00067 0.00000 -0.00002 0.00009 0.00007 0.00074 D37 -0.00432 0.00000 0.00003 0.00005 0.00007 -0.00425 D38 -3.13533 0.00000 -0.00003 0.00007 0.00005 -3.13528 D39 3.12894 -0.00000 0.00009 -0.00009 0.00001 3.12894 D40 -0.00206 -0.00000 0.00004 -0.00006 -0.00002 -0.00209 D41 0.00643 0.00000 -0.00009 0.00017 0.00007 0.00650 D42 -3.12707 -0.00000 0.00001 -0.00013 -0.00012 -3.12719 D43 3.13744 0.00000 -0.00004 0.00014 0.00010 3.13754 D44 0.00394 -0.00000 0.00006 -0.00016 -0.00009 0.00385 D45 0.00289 -0.00001 0.00015 -0.00041 -0.00026 0.00262 D46 -3.10904 -0.00001 0.00005 -0.00036 -0.00031 -3.10934 D47 3.13641 -0.00000 0.00005 -0.00011 -0.00007 3.13635 D48 0.02449 -0.00000 -0.00005 -0.00006 -0.00011 0.02438 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.007277 0.001800 NO RMS Displacement 0.002229 0.001200 NO Predicted change in Energy=-1.264450D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001330 0.052995 -0.162625 2 6 0 0.162306 0.169702 1.329232 3 6 0 1.473661 -0.396015 1.904068 4 6 0 2.716712 0.492673 1.890012 5 1 0 3.558886 -0.050662 2.324196 6 1 0 3.004160 0.786585 0.878555 7 1 0 2.559421 1.398401 2.474830 8 6 0 -0.891806 -0.894502 -0.666273 9 6 0 -1.025181 -1.093192 -2.037152 10 6 0 -0.270357 -0.338023 -2.926081 11 6 0 0.613753 0.619383 -2.435303 12 6 0 0.747389 0.814334 -1.066895 13 1 0 1.415624 1.582136 -0.698322 14 1 0 1.196290 1.221808 -3.122309 15 1 0 -0.375864 -0.485927 -3.994154 16 1 0 -1.724987 -1.832918 -2.407525 17 1 0 -1.490228 -1.483541 0.020357 18 1 0 1.274304 -0.685470 2.939875 19 1 0 1.668207 -1.322440 1.353678 20 35 0 -0.191801 2.048885 1.966549 21 1 0 -0.662257 -0.363185 1.795117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505049 0.000000 3 C 2.576934 1.539521 0.000000 4 C 3.432191 2.635104 1.528116 0.000000 5 H 4.341800 3.546162 2.154980 1.092238 0.000000 6 H 3.261779 2.942752 2.189211 1.091813 1.760278 7 H 3.912815 2.927158 2.173608 1.089540 1.766750 8 C 1.396103 2.495140 3.528538 4.634679 5.428040 9 C 2.425143 3.786498 4.718420 5.651491 6.412635 10 C 2.804175 4.307281 5.135689 5.727773 6.504696 11 C 2.420934 3.818081 4.538790 4.811116 5.636985 12 C 1.397836 2.549372 3.289231 3.567212 4.489124 13 H 2.150691 2.770695 3.269386 3.095033 4.049100 14 H 3.399086 4.689592 5.287604 5.288354 6.071693 15 H 3.887586 5.390540 6.182059 6.719010 7.456088 16 H 3.402413 4.640659 5.557506 6.603475 7.313339 17 H 2.149226 2.679037 3.676373 5.009928 5.731873 18 H 3.433846 2.135891 1.093811 2.137937 2.449767 19 H 2.639976 2.120100 1.095007 2.163712 2.476689 20 Br 2.924766 2.015661 2.958919 3.299561 4.313196 21 H 2.108627 1.086702 2.138947 3.486966 4.265635 6 7 8 9 10 6 H 0.000000 7 H 1.766411 0.000000 8 C 4.515651 5.199510 0.000000 9 C 5.317001 6.278168 1.391609 0.000000 10 C 5.144168 6.339767 2.408858 1.389328 0.000000 11 C 4.089457 5.338717 2.772729 2.403652 1.392530 12 C 2.979693 4.020997 2.401578 2.778859 2.412530 13 H 2.375477 3.378006 3.385114 3.861007 3.390052 14 H 4.411886 5.763444 3.856297 3.386993 2.150030 15 H 6.065241 7.349446 3.392333 2.149474 1.083415 16 H 6.326528 7.254996 2.146340 1.083559 2.149317 17 H 5.107789 5.543437 1.084683 2.145224 3.388479 18 H 3.067309 2.492050 4.211891 5.497696 6.075865 19 H 2.541357 3.074772 3.288920 4.336429 4.800358 20 Br 3.604345 2.872403 4.010646 5.157207 5.444385 21 H 3.950275 3.734221 2.528523 3.918023 4.737502 11 12 13 14 15 11 C 0.000000 12 C 1.388670 0.000000 13 H 2.141727 1.082546 0.000000 14 H 1.083624 2.142959 2.460419 0.000000 15 H 2.151992 3.394292 4.283553 2.479544 0.000000 16 H 3.388844 3.862367 4.944433 4.286739 2.480305 17 H 3.857369 3.386632 4.284724 4.940915 4.284080 18 H 5.570593 4.310599 4.289346 6.355618 7.130472 19 H 4.386220 3.357511 3.565258 5.170141 5.785956 20 Br 4.697733 3.407048 3.146936 5.339225 6.479902 21 H 4.526599 3.400701 3.784059 5.490672 5.797650 16 17 18 19 20 16 H 0.000000 17 H 2.464099 0.000000 18 H 6.237553 4.099164 0.000000 19 H 5.091267 3.432115 1.754113 0.000000 20 Br 6.045790 4.236934 3.251695 3.898855 0.000000 21 H 4.577303 2.256215 2.272577 2.558535 2.463493 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5856938 0.5551566 0.5060362 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.8302553829 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.08D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.000818 -0.001559 -0.000373 Rot= 1.000000 -0.000133 0.000053 -0.000266 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83179553 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001679307 0.003426694 -0.000435658 2 6 -0.001939418 -0.005524166 -0.001028403 3 6 -0.000679295 0.003466558 0.004969662 4 6 0.000946203 -0.001367410 -0.003497669 5 1 0.000000529 -0.000001864 -0.000000963 6 1 0.000000342 0.000001376 0.000000734 7 1 0.000000368 -0.000003176 -0.000004390 8 6 -0.000000221 0.000002695 -0.000005463 9 6 -0.000000810 0.000001464 -0.000001714 10 6 -0.000003392 -0.000006077 0.000002656 11 6 0.000005501 0.000007032 0.000004154 12 6 -0.000007832 -0.000001173 -0.000011458 13 1 0.000005440 -0.000003859 -0.000000609 14 1 -0.000000391 -0.000001781 -0.000000598 15 1 0.000000254 0.000001402 -0.000000649 16 1 -0.000000382 -0.000000544 0.000002617 17 1 0.000000259 -0.000002464 0.000002026 18 1 -0.000001712 0.000004635 -0.000000961 19 1 -0.000001835 0.000000180 0.000000326 20 35 -0.000000612 0.000000466 0.000005986 21 1 -0.000002302 0.000000011 0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.005524166 RMS 0.001274056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003428229 RMS 0.000566860 Search for a local minimum. Step number 4 out of a maximum of 115 on scan point 15 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.44D-07 DEPred=-1.26D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 8.10D-03 DXMaxT set to 8.76D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00177 0.00291 0.01430 0.01747 0.02138 Eigenvalues --- 0.02169 0.02199 0.02229 0.02270 0.02336 Eigenvalues --- 0.02636 0.02846 0.03702 0.04791 0.05241 Eigenvalues --- 0.05506 0.05689 0.08755 0.10257 0.11216 Eigenvalues --- 0.12352 0.13230 0.14871 0.15502 0.15883 Eigenvalues --- 0.15985 0.16017 0.16194 0.16439 0.17705 Eigenvalues --- 0.21334 0.22001 0.22346 0.22753 0.23307 Eigenvalues --- 0.24613 0.29355 0.30688 0.33180 0.33703 Eigenvalues --- 0.34007 0.34456 0.34612 0.34907 0.35109 Eigenvalues --- 0.35444 0.35553 0.35575 0.35591 0.35807 Eigenvalues --- 0.36009 0.42674 0.42813 0.46580 0.47317 Eigenvalues --- 0.482151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.70092921D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23714 -0.24731 0.01017 Iteration 1 RMS(Cart)= 0.00039803 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84413 -0.00000 -0.00002 -0.00002 -0.00004 2.84409 R2 2.63825 0.00000 -0.00001 0.00002 0.00000 2.63825 R3 2.64153 0.00000 0.00002 -0.00000 0.00002 2.64154 R4 2.90927 0.00000 0.00001 -0.00002 -0.00000 2.90927 R5 3.80905 0.00000 0.00003 0.00003 0.00006 3.80911 R6 2.05357 0.00000 0.00001 -0.00000 0.00001 2.05358 R7 2.88772 0.00001 0.00002 0.00000 0.00002 2.88774 R8 2.06700 -0.00000 -0.00001 0.00000 -0.00001 2.06700 R9 2.06926 -0.00000 0.00000 -0.00000 0.00000 2.06926 R10 2.06403 0.00000 0.00001 -0.00000 0.00000 2.06403 R11 2.06323 -0.00000 -0.00001 0.00001 -0.00000 2.06322 R12 2.05893 -0.00000 -0.00001 -0.00001 -0.00001 2.05892 R13 2.62976 -0.00000 0.00000 -0.00000 -0.00000 2.62976 R14 2.04975 0.00000 0.00001 0.00000 0.00001 2.04976 R15 2.62545 -0.00000 -0.00001 -0.00000 -0.00001 2.62544 R16 2.04763 -0.00000 -0.00000 0.00000 -0.00000 2.04763 R17 2.63150 0.00000 0.00001 0.00001 0.00002 2.63152 R18 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R19 2.62421 -0.00000 -0.00002 -0.00000 -0.00002 2.62419 R20 2.04775 -0.00000 0.00000 -0.00000 -0.00000 2.04775 R21 2.04572 0.00000 -0.00000 0.00000 0.00000 2.04572 A1 2.06990 -0.00000 0.00000 -0.00000 -0.00000 2.06990 A2 2.14351 0.00001 0.00001 0.00002 0.00003 2.14354 A3 2.06884 -0.00000 -0.00001 -0.00001 -0.00002 2.06882 A4 2.01831 -0.00001 0.00008 0.00003 0.00011 2.01842 A5 1.94649 -0.00121 0.00000 0.00001 0.00002 1.94651 A6 1.88155 0.00133 -0.00005 0.00000 -0.00004 1.88151 A7 1.95429 -0.00008 -0.00002 -0.00003 -0.00005 1.95425 A8 1.88184 0.00015 -0.00000 -0.00002 -0.00002 1.88181 A9 1.76024 -0.00003 -0.00004 -0.00001 -0.00004 1.76020 A10 2.06662 0.00003 0.00003 0.00000 0.00003 2.06666 A11 1.87086 -0.00005 -0.00002 -0.00003 -0.00005 1.87081 A12 1.84892 0.00004 -0.00001 0.00001 0.00000 1.84892 A13 1.88690 0.00127 -0.00004 0.00002 -0.00003 1.88687 A14 1.92077 -0.00129 0.00004 -0.00002 0.00003 1.92080 A15 1.85925 -0.00001 -0.00001 0.00002 0.00001 1.85927 A16 1.91162 -0.00000 -0.00001 -0.00000 -0.00001 1.91161 A17 1.95977 0.00000 0.00002 0.00001 0.00003 1.95979 A18 1.94022 -0.00000 0.00001 -0.00002 -0.00001 1.94021 A19 1.87462 -0.00000 0.00000 -0.00001 -0.00000 1.87462 A20 1.88754 0.00000 -0.00001 0.00002 0.00001 1.88755 A21 1.88755 -0.00000 -0.00002 0.00000 -0.00002 1.88753 A22 2.11016 0.00000 0.00001 0.00001 0.00002 2.11018 A23 2.08648 -0.00000 -0.00000 -0.00000 -0.00001 2.08647 A24 2.08654 -0.00000 -0.00000 -0.00001 -0.00001 2.08653 A25 2.09511 -0.00000 0.00000 -0.00001 -0.00001 2.09510 A26 2.08989 -0.00000 -0.00002 0.00000 -0.00002 2.08987 A27 2.09816 0.00000 0.00002 0.00001 0.00002 2.09818 A28 2.08650 0.00000 0.00000 0.00000 0.00000 2.08650 A29 2.09862 0.00000 0.00001 0.00000 0.00002 2.09863 A30 2.09802 -0.00000 -0.00002 -0.00000 -0.00002 2.09800 A31 2.10008 -0.00000 -0.00001 0.00000 -0.00001 2.10007 A32 2.09450 -0.00000 -0.00000 -0.00000 -0.00001 2.09449 A33 2.08858 0.00000 0.00002 -0.00000 0.00001 2.08860 A34 2.10557 0.00000 0.00001 0.00000 0.00002 2.10558 A35 2.08921 -0.00000 -0.00000 0.00001 0.00000 2.08922 A36 2.08803 -0.00000 -0.00001 -0.00001 -0.00002 2.08801 D1 1.85654 0.00082 0.00057 0.00002 0.00059 1.85713 D2 -2.16723 -0.00046 0.00062 0.00002 0.00064 -2.16658 D3 -0.25027 -0.00036 0.00056 0.00002 0.00058 -0.24969 D4 -1.23812 0.00082 0.00049 -0.00000 0.00049 -1.23763 D5 1.02130 -0.00046 0.00054 0.00000 0.00055 1.02184 D6 2.93826 -0.00036 0.00047 0.00001 0.00048 2.93874 D7 -3.08066 -0.00000 -0.00012 -0.00001 -0.00012 -3.08079 D8 0.06137 -0.00000 -0.00012 -0.00004 -0.00016 0.06121 D9 0.01603 -0.00000 -0.00004 0.00001 -0.00003 0.01600 D10 -3.12512 -0.00000 -0.00004 -0.00002 -0.00007 -3.12519 D11 3.08095 0.00000 0.00016 -0.00004 0.00013 3.08107 D12 -0.09029 0.00000 0.00016 0.00007 0.00024 -0.09005 D13 -0.01374 0.00000 0.00008 -0.00005 0.00003 -0.01371 D14 3.09821 0.00000 0.00008 0.00006 0.00014 3.09835 D15 1.46607 -0.00343 -0.00000 0.00000 -0.00000 1.46607 D16 -2.67907 -0.00175 -0.00005 -0.00001 -0.00006 -2.67912 D17 -0.69891 -0.00176 -0.00007 0.00001 -0.00006 -0.69897 D18 -0.78955 -0.00160 -0.00006 -0.00003 -0.00009 -0.78963 D19 1.34850 0.00008 -0.00011 -0.00003 -0.00014 1.34836 D20 -2.95453 0.00007 -0.00013 -0.00001 -0.00015 -2.95468 D21 -2.71046 -0.00161 -0.00001 0.00001 0.00000 -2.71046 D22 -0.57241 0.00007 -0.00006 0.00000 -0.00006 -0.57247 D23 1.40774 0.00006 -0.00008 0.00002 -0.00006 1.40768 D24 -3.13668 0.00069 0.00006 -0.00007 -0.00001 -3.13669 D25 -1.05561 0.00069 0.00007 -0.00007 -0.00000 -1.05561 D26 1.06166 0.00068 0.00006 -0.00008 -0.00002 1.06164 D27 1.01654 -0.00034 0.00009 -0.00004 0.00006 1.01660 D28 3.09762 -0.00034 0.00010 -0.00004 0.00006 3.09768 D29 -1.06831 -0.00034 0.00010 -0.00005 0.00005 -1.06826 D30 -1.00763 -0.00035 0.00011 -0.00007 0.00004 -1.00759 D31 1.07345 -0.00035 0.00012 -0.00007 0.00005 1.07349 D32 -3.09248 -0.00035 0.00011 -0.00008 0.00003 -3.09244 D33 -0.00718 0.00000 -0.00001 0.00001 0.00000 -0.00717 D34 -3.14041 -0.00000 0.00001 -0.00004 -0.00003 -3.14043 D35 3.13398 0.00000 -0.00000 0.00004 0.00004 3.13402 D36 0.00074 0.00000 0.00002 -0.00000 0.00002 0.00076 D37 -0.00425 0.00000 0.00002 0.00001 0.00003 -0.00422 D38 -3.13528 0.00000 0.00001 -0.00000 0.00001 -3.13527 D39 3.12894 0.00000 -0.00001 0.00006 0.00005 3.12900 D40 -0.00209 0.00000 -0.00001 0.00005 0.00004 -0.00205 D41 0.00650 -0.00000 0.00003 -0.00005 -0.00003 0.00647 D42 -3.12719 -0.00000 -0.00003 -0.00002 -0.00005 -3.12724 D43 3.13754 -0.00000 0.00003 -0.00004 -0.00001 3.13753 D44 0.00385 -0.00000 -0.00003 -0.00001 -0.00003 0.00381 D45 0.00262 -0.00000 -0.00007 0.00008 0.00000 0.00263 D46 -3.10934 -0.00000 -0.00008 -0.00003 -0.00011 -3.10945 D47 3.13635 0.00000 -0.00002 0.00004 0.00002 3.13637 D48 0.02438 -0.00000 -0.00002 -0.00007 -0.00009 0.02429 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001307 0.001800 YES RMS Displacement 0.000398 0.001200 YES Predicted change in Energy=-8.867040D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.505 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3961 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3978 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5395 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0157 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0867 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5281 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0938 -DE/DX = 0.0 ! ! R9 R(3,19) 1.095 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0922 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0918 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0895 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3916 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0847 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0836 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3925 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3887 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0825 -DE/DX = 0.0 ! ! A1 A(2,1,8) 118.5968 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.8142 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.536 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.6406 -DE/DX = 0.0 ! ! A5 A(1,2,20) 111.5254 -DE/DX = -0.0012 ! ! A6 A(1,2,21) 107.8048 -DE/DX = 0.0013 ! ! A7 A(3,2,20) 111.9728 -DE/DX = -0.0001 ! ! A8 A(3,2,21) 107.8214 -DE/DX = 0.0001 ! ! A9 A(20,2,21) 100.8545 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.4088 -DE/DX = 0.0 ! ! A11 A(2,3,18) 107.1923 -DE/DX = 0.0 ! ! A12 A(2,3,19) 105.9351 -DE/DX = 0.0 ! ! A13 A(4,3,18) 108.1115 -DE/DX = 0.0013 ! ! A14 A(4,3,19) 110.0523 -DE/DX = -0.0013 ! ! A15 A(18,3,19) 106.5274 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.5277 -DE/DX = 0.0 ! ! A17 A(3,4,6) 112.2865 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.1662 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.4079 -DE/DX = 0.0 ! ! A20 A(5,4,7) 108.1479 -DE/DX = 0.0 ! ! A21 A(6,4,7) 108.1484 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.9034 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.5467 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.55 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.0408 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7416 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.2158 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.5477 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.242 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.2075 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.3255 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0059 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.6671 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6401 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.7031 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.6351 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 106.3719 -DE/DX = 0.0008 ! ! D2 D(8,1,2,20) -124.173 -DE/DX = -0.0005 ! ! D3 D(8,1,2,21) -14.3394 -DE/DX = -0.0004 ! ! D4 D(12,1,2,3) -70.939 -DE/DX = 0.0008 ! ! D5 D(12,1,2,20) 58.5161 -DE/DX = -0.0005 ! ! D6 D(12,1,2,21) 168.3498 -DE/DX = -0.0004 ! ! D7 D(2,1,8,9) -176.5089 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 3.5164 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.9186 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.0561 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 176.5253 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -5.1733 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.7871 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 177.5143 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 83.9998 -DE/DX = -0.0034 ! ! D16 D(1,2,3,18) -153.4991 -DE/DX = -0.0017 ! ! D17 D(1,2,3,19) -40.0446 -DE/DX = -0.0018 ! ! D18 D(20,2,3,4) -45.2376 -DE/DX = -0.0016 ! ! D19 D(20,2,3,18) 77.2635 -DE/DX = 0.0001 ! ! D20 D(20,2,3,19) -169.282 -DE/DX = 0.0001 ! ! D21 D(21,2,3,4) -155.2979 -DE/DX = -0.0016 ! ! D22 D(21,2,3,18) -32.7969 -DE/DX = 0.0001 ! ! D23 D(21,2,3,19) 80.6576 -DE/DX = 0.0001 ! ! D24 D(2,3,4,5) -179.7185 -DE/DX = 0.0007 ! ! D25 D(2,3,4,6) -60.4818 -DE/DX = 0.0007 ! ! D26 D(2,3,4,7) 60.8284 -DE/DX = 0.0007 ! ! D27 D(18,3,4,5) 58.2437 -DE/DX = -0.0003 ! ! D28 D(18,3,4,6) 177.4803 -DE/DX = -0.0003 ! ! D29 D(18,3,4,7) -61.2094 -DE/DX = -0.0003 ! ! D30 D(19,3,4,5) -57.7327 -DE/DX = -0.0003 ! ! D31 D(19,3,4,6) 61.5039 -DE/DX = -0.0003 ! ! D32 D(19,3,4,7) -177.1859 -DE/DX = -0.0003 ! ! D33 D(1,8,9,10) -0.4111 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) -179.9322 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.5635 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) 0.0425 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.2434 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.6384 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.2753 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) -0.1197 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.3726 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.1749 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.7678 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.2203 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) 0.1503 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.1522 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.6994 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 1.3968 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01764338 RMS(Int)= 0.00825145 Iteration 2 RMS(Cart)= 0.00019699 RMS(Int)= 0.00825045 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00825045 Iteration 1 RMS(Cart)= 0.01148892 RMS(Int)= 0.00537805 Iteration 2 RMS(Cart)= 0.00748493 RMS(Int)= 0.00595725 Iteration 3 RMS(Cart)= 0.00487751 RMS(Int)= 0.00684369 Iteration 4 RMS(Cart)= 0.00317913 RMS(Int)= 0.00756557 Iteration 5 RMS(Cart)= 0.00207251 RMS(Int)= 0.00808066 Iteration 6 RMS(Cart)= 0.00135127 RMS(Int)= 0.00843179 Iteration 7 RMS(Cart)= 0.00088110 RMS(Int)= 0.00866643 Iteration 8 RMS(Cart)= 0.00057457 RMS(Int)= 0.00882165 Iteration 9 RMS(Cart)= 0.00037469 RMS(Int)= 0.00892376 Iteration 10 RMS(Cart)= 0.00024435 RMS(Int)= 0.00899071 Iteration 11 RMS(Cart)= 0.00015935 RMS(Int)= 0.00903453 Iteration 12 RMS(Cart)= 0.00010392 RMS(Int)= 0.00906316 Iteration 13 RMS(Cart)= 0.00006778 RMS(Int)= 0.00908187 Iteration 14 RMS(Cart)= 0.00004420 RMS(Int)= 0.00909408 Iteration 15 RMS(Cart)= 0.00002883 RMS(Int)= 0.00910204 Iteration 16 RMS(Cart)= 0.00001880 RMS(Int)= 0.00910724 Iteration 17 RMS(Cart)= 0.00001226 RMS(Int)= 0.00911063 Iteration 18 RMS(Cart)= 0.00000800 RMS(Int)= 0.00911285 Iteration 19 RMS(Cart)= 0.00000522 RMS(Int)= 0.00911429 Iteration 20 RMS(Cart)= 0.00000340 RMS(Int)= 0.00911523 Iteration 21 RMS(Cart)= 0.00000222 RMS(Int)= 0.00911584 Iteration 22 RMS(Cart)= 0.00000145 RMS(Int)= 0.00911624 Iteration 23 RMS(Cart)= 0.00000094 RMS(Int)= 0.00911650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010161 0.063005 -0.184232 2 6 0 0.190504 0.193914 1.304224 3 6 0 1.492099 -0.400221 1.872607 4 6 0 2.722704 0.501920 1.961511 5 1 0 3.554039 -0.056621 2.397323 6 1 0 3.046682 0.858336 0.981403 7 1 0 2.529757 1.369843 2.591579 8 6 0 -0.892225 -0.886583 -0.667072 9 6 0 -1.043802 -1.098280 -2.034123 10 6 0 -0.298180 -0.354221 -2.940043 11 6 0 0.595081 0.605163 -2.470069 12 6 0 0.746863 0.813087 -1.105462 13 1 0 1.422197 1.582288 -0.753055 14 1 0 1.170592 1.198968 -3.170389 15 1 0 -0.417841 -0.512231 -4.005187 16 1 0 -1.750528 -1.839431 -2.388187 17 1 0 -1.483532 -1.467024 0.032939 18 1 0 1.281998 -0.722013 2.896736 19 1 0 1.684036 -1.309221 1.292932 20 35 0 -0.162027 2.052384 2.000775 21 1 0 -0.639019 -0.352035 1.745619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505046 0.000000 3 C 2.577074 1.539548 0.000000 4 C 3.486366 2.634185 1.528447 0.000000 5 H 4.386093 3.545561 2.155222 1.092255 0.000000 6 H 3.348390 2.950156 2.189734 1.092065 1.760508 7 H 3.970053 2.917567 2.174116 1.089727 1.766830 8 C 1.396121 2.495152 3.517318 4.680288 5.463389 9 C 2.425184 3.786534 4.709631 5.719466 6.470155 10 C 2.804219 4.307327 5.135058 5.820992 6.589054 11 C 2.420974 3.818127 4.546897 4.916944 5.734535 12 C 1.397861 2.549411 3.300968 3.661569 4.572322 13 H 2.150726 2.770748 3.290795 3.198027 4.141939 14 H 3.399138 4.689655 5.300243 5.406600 6.185203 15 H 3.887644 5.390600 6.181333 6.818578 7.548214 16 H 3.402455 4.640689 5.544395 6.664202 7.363283 17 H 2.149249 2.679044 3.657435 5.028772 5.740790 18 H 3.424352 2.136908 1.093861 2.109098 2.419572 19 H 2.620473 2.119005 1.095055 2.192273 2.507109 20 Br 2.959989 2.015780 2.961052 3.275233 4.291189 21 H 2.077985 1.086738 2.135442 3.475202 4.253672 6 7 8 9 10 6 H 0.000000 7 H 1.766782 0.000000 8 C 4.612721 5.236433 0.000000 9 C 5.445530 6.345004 1.391625 0.000000 10 C 5.294916 6.447361 2.408878 1.389339 0.000000 11 C 4.241120 5.472475 2.772757 2.403685 1.392555 12 C 3.105836 4.142076 2.401598 2.778888 2.412553 13 H 2.484231 3.529646 3.385153 3.861053 3.390085 14 H 4.568711 5.922567 3.856336 3.387032 2.150058 15 H 6.224745 7.466449 3.392372 2.149505 1.083429 16 H 6.453317 7.308785 2.146354 1.083571 2.149350 17 H 5.179741 5.540843 1.084699 2.145246 3.388511 18 H 3.046328 2.454768 4.177925 5.464823 6.058070 19 H 2.579178 3.095014 3.264562 4.307539 4.770669 20 Br 3.572210 2.839122 4.035855 5.194672 5.497451 21 H 3.953912 3.704275 2.484137 3.873911 4.698043 11 12 13 14 15 11 C 0.000000 12 C 1.388677 0.000000 13 H 2.141735 1.082559 0.000000 14 H 1.083635 2.142983 2.460435 0.000000 15 H 2.152015 3.394320 4.283586 2.479558 0.000000 16 H 3.388897 3.862408 4.944491 4.286799 2.480364 17 H 3.857413 3.386669 4.284781 4.940971 4.284132 18 H 5.570982 4.319778 4.318614 6.364949 7.111258 19 H 4.360145 3.336882 3.551823 5.145471 5.755271 20 Br 4.759843 3.465638 3.211594 5.407877 6.535616 21 H 4.495693 3.377402 3.772743 5.463281 5.757287 16 17 18 19 20 16 H 0.000000 17 H 2.464107 0.000000 18 H 6.194775 4.050250 0.000000 19 H 5.062409 3.412620 1.754604 0.000000 20 Br 6.077215 4.243228 3.253494 3.899920 0.000000 21 H 4.531683 2.211262 2.269858 2.552982 2.464519 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6028669 0.5448082 0.4974260 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 744.4763385844 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.12D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.010522 0.006291 0.013341 Rot= 0.999995 -0.000943 -0.002524 0.001519 Ang= -0.35 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83009560 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003588601 0.007696828 -0.001612063 2 6 -0.005984035 -0.010606555 -0.000132480 3 6 -0.001278817 0.005569025 0.010070994 4 6 0.002717186 -0.002565796 -0.007598673 5 1 0.000077404 -0.000050052 -0.000087814 6 1 0.000395113 0.000582062 -0.000089957 7 1 -0.000391472 -0.000606333 -0.000269596 8 6 -0.000083717 0.000122118 0.000030971 9 6 0.000128187 -0.000066280 0.000114287 10 6 0.000073071 0.000091885 0.000044268 11 6 0.000119136 0.000143129 -0.000179032 12 6 -0.000267393 -0.000142192 -0.000051414 13 1 0.000316496 0.000033175 0.000251099 14 1 -0.000010507 -0.000019602 -0.000040451 15 1 0.000000744 0.000003033 0.000013639 16 1 0.000018192 -0.000000905 0.000028569 17 1 -0.000065647 0.000008400 -0.000014776 18 1 -0.002366395 -0.001833174 -0.000533322 19 1 0.002652084 0.001588262 -0.000148136 20 35 -0.000002582 -0.001000358 -0.002875266 21 1 0.000364351 0.001053331 0.003079155 ------------------------------------------------------------------- Cartesian Forces: Max 0.010606555 RMS 0.002728907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007843860 RMS 0.001514322 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 16 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00177 0.00292 0.01431 0.01746 0.02138 Eigenvalues --- 0.02168 0.02199 0.02229 0.02270 0.02336 Eigenvalues --- 0.02634 0.02846 0.03699 0.04824 0.05192 Eigenvalues --- 0.05504 0.05680 0.08734 0.10185 0.11240 Eigenvalues --- 0.12362 0.13236 0.14858 0.15503 0.15882 Eigenvalues --- 0.15985 0.16017 0.16191 0.16449 0.17823 Eigenvalues --- 0.21353 0.22003 0.22354 0.22642 0.23320 Eigenvalues --- 0.24689 0.29356 0.30653 0.33195 0.33698 Eigenvalues --- 0.34007 0.34461 0.34612 0.34909 0.35108 Eigenvalues --- 0.35445 0.35552 0.35575 0.35591 0.35803 Eigenvalues --- 0.36015 0.42674 0.42816 0.46580 0.47319 Eigenvalues --- 0.482161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.12956338D-03 EMin= 1.77310002D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04333031 RMS(Int)= 0.00077490 Iteration 2 RMS(Cart)= 0.00098054 RMS(Int)= 0.00011383 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00011383 Iteration 1 RMS(Cart)= 0.00000921 RMS(Int)= 0.00000428 Iteration 2 RMS(Cart)= 0.00000600 RMS(Int)= 0.00000474 Iteration 3 RMS(Cart)= 0.00000391 RMS(Int)= 0.00000544 Iteration 4 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000602 Iteration 5 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000643 Iteration 6 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000670 Iteration 7 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84412 0.00026 0.00000 -0.00038 -0.00038 2.84374 R2 2.63829 -0.00017 0.00000 -0.00040 -0.00040 2.63789 R3 2.64157 -0.00001 0.00000 0.00043 0.00043 2.64201 R4 2.90932 0.00099 0.00000 0.00545 0.00545 2.91477 R5 3.80927 -0.00192 0.00000 -0.00095 -0.00095 3.80832 R6 2.05364 0.00044 0.00000 -0.00028 -0.00028 2.05335 R7 2.88835 0.00022 0.00000 0.00055 0.00055 2.88890 R8 2.06710 0.00049 0.00000 0.00012 0.00012 2.06722 R9 2.06935 -0.00077 0.00000 -0.00137 -0.00137 2.06799 R10 2.06406 0.00005 0.00000 0.00017 0.00017 2.06423 R11 2.06370 0.00039 0.00000 -0.00013 -0.00013 2.06357 R12 2.05928 -0.00057 0.00000 -0.00128 -0.00128 2.05801 R13 2.62979 -0.00005 0.00000 0.00022 0.00022 2.63001 R14 2.04978 0.00002 0.00000 -0.00004 -0.00004 2.04974 R15 2.62547 0.00017 0.00000 -0.00030 -0.00030 2.62517 R16 2.04765 -0.00002 0.00000 -0.00003 -0.00003 2.04762 R17 2.63155 -0.00005 0.00000 0.00042 0.00042 2.63197 R18 2.04738 -0.00001 0.00000 -0.00000 -0.00000 2.04738 R19 2.62422 0.00001 0.00000 -0.00044 -0.00044 2.62378 R20 2.04777 0.00001 0.00000 -0.00006 -0.00006 2.04772 R21 2.04574 0.00030 0.00000 0.00026 0.00026 2.04600 A1 2.06990 0.00057 0.00000 0.00266 0.00266 2.07257 A2 2.14354 -0.00073 0.00000 -0.00248 -0.00248 2.14106 A3 2.06882 0.00015 0.00000 -0.00021 -0.00021 2.06861 A4 2.01846 -0.00086 0.00000 -0.00119 -0.00150 2.01695 A5 1.98338 -0.00523 0.00000 -0.03722 -0.03715 1.94623 A6 1.84058 0.00500 0.00000 0.03574 0.03575 1.87633 A7 1.95636 0.00286 0.00000 0.00782 0.00744 1.96380 A8 1.87707 -0.00082 0.00000 0.00413 0.00384 1.88091 A9 1.76127 -0.00038 0.00000 -0.00417 -0.00384 1.75744 A10 2.06506 0.00054 0.00000 0.00719 0.00697 2.07203 A11 1.87213 -0.00186 0.00000 -0.00410 -0.00446 1.86767 A12 1.84741 0.00176 0.00000 0.00448 0.00433 1.85174 A13 1.84816 0.00428 0.00000 0.03021 0.03019 1.87836 A14 1.96018 -0.00465 0.00000 -0.03640 -0.03626 1.92392 A15 1.85989 -0.00009 0.00000 -0.00103 -0.00074 1.85915 A16 1.91154 0.00004 0.00000 -0.00145 -0.00145 1.91009 A17 1.95982 0.00095 0.00000 0.00240 0.00240 1.96222 A18 1.94032 -0.00095 0.00000 -0.00052 -0.00052 1.93980 A19 1.87464 -0.00028 0.00000 -0.00005 -0.00005 1.87460 A20 1.88741 0.00032 0.00000 0.00152 0.00152 1.88893 A21 1.88757 -0.00008 0.00000 -0.00188 -0.00188 1.88569 A22 2.11018 -0.00021 0.00000 0.00007 0.00007 2.11025 A23 2.08647 0.00014 0.00000 -0.00019 -0.00019 2.08628 A24 2.08653 0.00007 0.00000 0.00012 0.00012 2.08665 A25 2.09510 0.00010 0.00000 0.00002 0.00002 2.09512 A26 2.08987 -0.00007 0.00000 -0.00010 -0.00010 2.08977 A27 2.09818 -0.00003 0.00000 0.00009 0.00009 2.09827 A28 2.08650 0.00008 0.00000 0.00012 0.00012 2.08662 A29 2.09863 -0.00004 0.00000 0.00009 0.00009 2.09872 A30 2.09800 -0.00004 0.00000 -0.00020 -0.00020 2.09780 A31 2.10007 -0.00024 0.00000 -0.00033 -0.00033 2.09974 A32 2.09449 0.00008 0.00000 -0.00005 -0.00005 2.09444 A33 2.08860 0.00017 0.00000 0.00039 0.00039 2.08898 A34 2.10558 0.00012 0.00000 0.00036 0.00036 2.10594 A35 2.08922 -0.00022 0.00000 0.00015 0.00015 2.08937 A36 2.08801 0.00010 0.00000 -0.00044 -0.00044 2.08757 D1 1.83209 0.00142 0.00000 0.06194 0.06185 1.89394 D2 -2.15203 -0.00057 0.00000 0.03401 0.03436 -2.11767 D3 -0.23914 -0.00055 0.00000 0.03249 0.03223 -0.20691 D4 -1.26267 0.00146 0.00000 0.06260 0.06252 -1.20015 D5 1.03640 -0.00052 0.00000 0.03468 0.03503 1.07143 D6 2.94929 -0.00051 0.00000 0.03316 0.03289 2.98218 D7 -3.08079 0.00009 0.00000 -0.00060 -0.00060 -3.08139 D8 0.06121 0.00007 0.00000 -0.00115 -0.00115 0.06006 D9 0.01600 0.00003 0.00000 -0.00131 -0.00130 0.01470 D10 -3.12519 0.00001 0.00000 -0.00185 -0.00185 -3.12704 D11 3.08107 -0.00003 0.00000 0.00053 0.00053 3.08160 D12 -0.09005 0.00008 0.00000 0.00340 0.00340 -0.08665 D13 -0.01371 -0.00000 0.00000 0.00112 0.00112 -0.01259 D14 3.09835 0.00011 0.00000 0.00400 0.00400 3.10235 D15 1.57079 -0.00784 0.00000 0.00000 0.00000 1.57079 D16 -2.62582 -0.00334 0.00000 0.04124 0.04117 -2.58465 D17 -0.64508 -0.00346 0.00000 0.04032 0.04034 -0.60474 D18 -0.74089 -0.00214 0.00000 0.04850 0.04860 -0.69229 D19 1.34569 0.00236 0.00000 0.08974 0.08977 1.43545 D20 -2.95676 0.00225 0.00000 0.08883 0.08893 -2.86782 D21 -2.66142 -0.00262 0.00000 0.04738 0.04739 -2.61403 D22 -0.57485 0.00188 0.00000 0.08862 0.08856 -0.48629 D23 1.40590 0.00176 0.00000 0.08770 0.08772 1.49362 D24 3.12558 0.00079 0.00000 0.02547 0.02551 -3.13209 D25 -1.07653 0.00107 0.00000 0.02596 0.02601 -1.05052 D26 1.04088 0.00096 0.00000 0.02484 0.02489 1.06576 D27 1.02660 -0.00050 0.00000 0.00232 0.00213 1.02873 D28 3.10768 -0.00022 0.00000 0.00282 0.00262 3.11030 D29 -1.05810 -0.00033 0.00000 0.00170 0.00150 -1.05660 D30 -0.99670 -0.00054 0.00000 0.00437 0.00452 -0.99218 D31 1.08438 -0.00026 0.00000 0.00486 0.00501 1.08939 D32 -3.08140 -0.00037 0.00000 0.00374 0.00389 -3.07751 D33 -0.00717 -0.00004 0.00000 0.00054 0.00054 -0.00663 D34 -3.14043 -0.00002 0.00000 -0.00028 -0.00028 -3.14072 D35 3.13402 -0.00002 0.00000 0.00109 0.00109 3.13511 D36 0.00076 -0.00000 0.00000 0.00026 0.00026 0.00102 D37 -0.00422 0.00003 0.00000 0.00042 0.00042 -0.00380 D38 -3.13527 0.00001 0.00000 -0.00050 -0.00050 -3.13577 D39 3.12900 0.00001 0.00000 0.00125 0.00125 3.13025 D40 -0.00205 -0.00001 0.00000 0.00033 0.00033 -0.00172 D41 0.00647 -0.00000 0.00000 -0.00060 -0.00060 0.00588 D42 -3.12724 -0.00004 0.00000 -0.00160 -0.00160 -3.12884 D43 3.13753 0.00002 0.00000 0.00032 0.00032 3.13785 D44 0.00381 -0.00002 0.00000 -0.00068 -0.00068 0.00313 D45 0.00263 -0.00001 0.00000 -0.00018 -0.00018 0.00244 D46 -3.10945 -0.00012 0.00000 -0.00307 -0.00307 -3.11252 D47 3.13637 0.00003 0.00000 0.00082 0.00082 3.13718 D48 0.02429 -0.00008 0.00000 -0.00206 -0.00206 0.02222 Item Value Threshold Converged? Maximum Force 0.002994 0.000450 NO RMS Force 0.000784 0.000300 NO Maximum Displacement 0.142403 0.001800 NO RMS Displacement 0.043408 0.001200 NO Predicted change in Energy=-5.974217D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005282 0.042907 -0.178523 2 6 0 0.185031 0.164020 1.310630 3 6 0 1.509126 -0.396451 1.868962 4 6 0 2.717411 0.534865 1.967676 5 1 0 3.569666 -0.016815 2.370819 6 1 0 3.016468 0.933692 0.996103 7 1 0 2.512329 1.375643 2.628784 8 6 0 -0.922578 -0.876819 -0.670199 9 6 0 -1.074399 -1.076877 -2.039091 10 6 0 -0.302730 -0.351160 -2.937806 11 6 0 0.617533 0.578225 -2.459065 12 6 0 0.769075 0.774429 -1.092935 13 1 0 1.468277 1.518970 -0.733753 14 1 0 1.214783 1.156769 -3.153890 15 1 0 -0.421980 -0.500328 -4.004270 16 1 0 -1.801068 -1.795097 -2.399933 17 1 0 -1.533459 -1.443365 0.024331 18 1 0 1.298530 -0.773368 2.874077 19 1 0 1.752648 -1.268476 1.254283 20 35 0 -0.190588 2.037803 1.950305 21 1 0 -0.629798 -0.377540 1.783325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504844 0.000000 3 C 2.578134 1.542429 0.000000 4 C 3.493399 2.642382 1.528740 0.000000 5 H 4.382641 3.551402 2.154486 1.092343 0.000000 6 H 3.352684 2.950993 2.191631 1.091995 1.760493 7 H 3.992799 2.936303 2.173491 1.089050 1.767327 8 C 1.395910 2.496764 3.548419 4.711768 5.492509 9 C 2.425148 3.787694 4.733969 5.747149 6.491408 10 C 2.804248 4.307265 5.137109 5.828383 6.579418 11 C 2.421217 3.816966 4.525124 4.899735 5.691831 12 C 1.398089 2.547711 3.269781 3.636034 4.524043 13 H 2.151138 2.768052 3.231815 3.134728 4.051276 14 H 3.399469 4.688057 5.265754 5.373555 6.119247 15 H 3.887672 5.390546 6.183430 6.825800 7.537160 16 H 3.402326 4.642306 5.580059 6.702342 7.400483 17 H 2.148924 2.681689 3.708910 5.075419 5.795078 18 H 3.414259 2.136104 1.093926 2.132196 2.446160 19 H 2.612651 2.124298 1.094331 2.166042 2.472824 20 Br 2.924018 2.015275 2.970056 3.273466 4.305554 21 H 2.104507 1.086589 2.140721 3.474231 4.255675 6 7 8 9 10 6 H 0.000000 7 H 1.764972 0.000000 8 C 4.644416 5.268345 0.000000 9 C 5.476311 6.377188 1.391740 0.000000 10 C 5.305051 6.472506 2.408853 1.389182 0.000000 11 C 4.221307 5.487471 2.772930 2.403825 1.392780 12 C 3.072494 4.153502 2.401462 2.778658 2.412316 13 H 2.394128 3.523811 3.385267 3.861027 3.389941 14 H 4.529710 5.930502 3.856490 3.387079 2.150206 15 H 6.235629 7.491785 3.392399 2.149415 1.083428 16 H 6.495230 7.344861 2.146382 1.083556 2.149251 17 H 5.224612 5.576592 1.084675 2.145404 3.388489 18 H 3.064662 2.480267 4.184007 5.464625 6.043201 19 H 2.552145 3.075342 3.318714 4.344562 4.758115 20 Br 3.523460 2.864358 3.987214 5.137863 5.441815 21 H 3.954025 3.696135 2.520869 3.911215 4.732520 11 12 13 14 15 11 C 0.000000 12 C 1.388443 0.000000 13 H 2.141370 1.082698 0.000000 14 H 1.083606 2.142983 2.460185 0.000000 15 H 2.152097 3.394037 4.283330 2.479538 0.000000 16 H 3.389069 3.862168 4.944472 4.286878 2.480365 17 H 3.857570 3.386525 4.284919 4.941115 4.284195 18 H 5.543732 4.291058 4.277858 6.329994 7.095517 19 H 4.299738 3.263481 3.435551 5.059951 5.742076 20 Br 4.714442 3.431963 3.197685 5.366944 6.477083 21 H 4.524069 3.399522 3.786073 5.489324 5.792626 16 17 18 19 20 16 H 0.000000 17 H 2.464221 0.000000 18 H 6.202146 4.073096 0.000000 19 H 5.124405 3.513099 1.753593 0.000000 20 Br 6.017419 4.198953 3.312629 3.897703 0.000000 21 H 4.569571 2.246473 2.250527 2.598019 2.460624 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5878524 0.5538864 0.5031776 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.1643874705 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.10D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.014376 -0.017994 -0.026173 Rot= 0.999995 0.002066 0.002116 -0.000839 Ang= 0.35 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83072647 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001872894 0.003964904 -0.000634002 2 6 -0.002414745 -0.006604690 -0.001189682 3 6 -0.000928872 0.003557239 0.006084598 4 6 0.001172696 -0.001288647 -0.004337849 5 1 -0.000014735 0.000023238 0.000028815 6 1 -0.000084325 0.000050661 -0.000015171 7 1 0.000016136 0.000098238 0.000099228 8 6 -0.000049910 0.000046261 0.000100336 9 6 0.000001485 0.000009904 0.000021975 10 6 0.000022215 0.000056884 -0.000023609 11 6 -0.000022008 -0.000055683 0.000006215 12 6 0.000092474 -0.000016469 0.000124346 13 1 0.000039828 0.000008868 0.000048426 14 1 -0.000001285 0.000017667 -0.000001443 15 1 -0.000000016 -0.000008463 0.000009272 16 1 0.000009480 -0.000002963 -0.000008976 17 1 -0.000007764 0.000021080 -0.000005900 18 1 -0.000040271 -0.000243763 -0.000127059 19 1 0.000176262 0.000128635 -0.000052683 20 35 0.000129815 0.000095569 -0.000235729 21 1 0.000030646 0.000141528 0.000108893 ------------------------------------------------------------------- Cartesian Forces: Max 0.006604690 RMS 0.001507737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004098578 RMS 0.000684441 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 16 out of 61 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= -6.31D-04 DEPred=-5.97D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 1.4733D+00 7.2808D-01 Trust test= 1.06D+00 RLast= 2.43D-01 DXMaxT set to 8.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00176 0.00290 0.01344 0.01746 0.02138 Eigenvalues --- 0.02168 0.02199 0.02229 0.02271 0.02336 Eigenvalues --- 0.02636 0.02846 0.03696 0.04793 0.05176 Eigenvalues --- 0.05469 0.05673 0.08780 0.10285 0.11295 Eigenvalues --- 0.12349 0.13233 0.14892 0.15502 0.15880 Eigenvalues --- 0.15986 0.16018 0.16187 0.16455 0.17824 Eigenvalues --- 0.21340 0.22004 0.22348 0.22724 0.23326 Eigenvalues --- 0.24696 0.29347 0.30712 0.33192 0.33712 Eigenvalues --- 0.34006 0.34474 0.34613 0.34948 0.35108 Eigenvalues --- 0.35448 0.35557 0.35575 0.35591 0.35821 Eigenvalues --- 0.36024 0.42675 0.42815 0.46580 0.47319 Eigenvalues --- 0.482161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.08418481D-05 EMin= 1.76379020D-03 Quartic linear search produced a step of 0.13748. Iteration 1 RMS(Cart)= 0.02757169 RMS(Int)= 0.00019306 Iteration 2 RMS(Cart)= 0.00031557 RMS(Int)= 0.00001887 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001887 Iteration 1 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84374 -0.00020 -0.00005 -0.00182 -0.00188 2.84187 R2 2.63789 -0.00008 -0.00005 -0.00021 -0.00027 2.63762 R3 2.64201 -0.00008 0.00006 0.00047 0.00053 2.64254 R4 2.91477 0.00002 0.00075 -0.00038 0.00037 2.91514 R5 3.80832 -0.00001 -0.00013 0.00545 0.00532 3.81364 R6 2.05335 -0.00005 -0.00004 -0.00043 -0.00047 2.05289 R7 2.88890 -0.00009 0.00008 -0.00023 -0.00016 2.88874 R8 2.06722 -0.00002 0.00002 -0.00038 -0.00037 2.06685 R9 2.06799 -0.00003 -0.00019 0.00038 0.00019 2.06817 R10 2.06423 -0.00001 0.00002 -0.00002 0.00001 2.06423 R11 2.06357 0.00001 -0.00002 -0.00044 -0.00046 2.06311 R12 2.05801 0.00013 -0.00018 0.00056 0.00039 2.05839 R13 2.63001 0.00001 0.00003 0.00013 0.00016 2.63016 R14 2.04974 -0.00001 -0.00001 -0.00005 -0.00006 2.04968 R15 2.62517 0.00005 -0.00004 -0.00014 -0.00019 2.62499 R16 2.04762 -0.00000 -0.00000 -0.00001 -0.00002 2.04761 R17 2.63197 -0.00002 0.00006 0.00026 0.00032 2.63229 R18 2.04738 -0.00001 -0.00000 -0.00002 -0.00003 2.04736 R19 2.62378 -0.00002 -0.00006 -0.00044 -0.00050 2.62327 R20 2.04772 0.00001 -0.00001 0.00003 0.00002 2.04774 R21 2.04600 0.00005 0.00004 -0.00012 -0.00009 2.04591 A1 2.07257 0.00018 0.00037 0.00111 0.00147 2.07404 A2 2.14106 -0.00032 -0.00034 -0.00103 -0.00137 2.13969 A3 2.06861 0.00014 -0.00003 0.00007 0.00004 2.06865 A4 2.01695 -0.00014 -0.00021 0.00343 0.00316 2.02011 A5 1.94623 -0.00156 -0.00511 -0.00242 -0.00752 1.93871 A6 1.87633 0.00167 0.00491 -0.00068 0.00421 1.88054 A7 1.96380 -0.00008 0.00102 -0.00285 -0.00188 1.96191 A8 1.88091 0.00032 0.00053 0.00259 0.00306 1.88397 A9 1.75744 0.00003 -0.00053 -0.00021 -0.00068 1.75675 A10 2.07203 -0.00038 0.00096 0.00045 0.00137 2.07340 A11 1.86767 0.00009 -0.00061 0.00191 0.00124 1.86891 A12 1.85174 0.00024 0.00060 -0.00110 -0.00053 1.85121 A13 1.87836 0.00165 0.00415 -0.00084 0.00330 1.88166 A14 1.92392 -0.00146 -0.00498 0.00045 -0.00451 1.91942 A15 1.85915 -0.00010 -0.00010 -0.00099 -0.00105 1.85810 A16 1.91009 0.00002 -0.00020 -0.00023 -0.00043 1.90966 A17 1.96222 -0.00007 0.00033 -0.00006 0.00027 1.96249 A18 1.93980 0.00004 -0.00007 0.00097 0.00090 1.94070 A19 1.87460 0.00005 -0.00001 0.00028 0.00027 1.87487 A20 1.88893 -0.00004 0.00021 -0.00065 -0.00044 1.88848 A21 1.88569 -0.00001 -0.00026 -0.00036 -0.00062 1.88506 A22 2.11025 -0.00010 0.00001 -0.00000 0.00001 2.11026 A23 2.08628 0.00005 -0.00003 -0.00023 -0.00025 2.08603 A24 2.08665 0.00005 0.00002 0.00023 0.00024 2.08690 A25 2.09512 0.00001 0.00000 -0.00007 -0.00007 2.09505 A26 2.08977 0.00001 -0.00001 0.00010 0.00009 2.08986 A27 2.09827 -0.00001 0.00001 -0.00003 -0.00002 2.09826 A28 2.08662 0.00001 0.00002 0.00006 0.00007 2.08669 A29 2.09872 -0.00001 0.00001 0.00002 0.00003 2.09876 A30 2.09780 0.00000 -0.00003 -0.00008 -0.00010 2.09770 A31 2.09974 -0.00001 -0.00005 0.00007 0.00002 2.09976 A32 2.09444 0.00001 -0.00001 -0.00006 -0.00006 2.09438 A33 2.08898 -0.00000 0.00005 -0.00001 0.00004 2.08902 A34 2.10594 -0.00005 0.00005 -0.00013 -0.00008 2.10586 A35 2.08937 -0.00001 0.00002 0.00039 0.00041 2.08977 A36 2.08757 0.00006 -0.00006 -0.00027 -0.00034 2.08723 D1 1.89394 0.00118 0.00850 0.03574 0.04423 1.93817 D2 -2.11767 -0.00056 0.00472 0.03247 0.03725 -2.08042 D3 -0.20691 -0.00038 0.00443 0.03071 0.03509 -0.17182 D4 -1.20015 0.00117 0.00860 0.03189 0.04048 -1.15967 D5 1.07143 -0.00057 0.00482 0.02862 0.03349 1.10492 D6 2.98218 -0.00039 0.00452 0.02686 0.03133 3.01352 D7 -3.08139 -0.00000 -0.00008 -0.00323 -0.00331 -3.08470 D8 0.06006 0.00001 -0.00016 -0.00338 -0.00354 0.05652 D9 0.01470 -0.00001 -0.00018 0.00042 0.00025 0.01494 D10 -3.12704 0.00001 -0.00025 0.00027 0.00001 -3.12703 D11 3.08160 0.00002 0.00007 0.00344 0.00351 3.08512 D12 -0.08665 0.00002 0.00047 0.00246 0.00293 -0.08371 D13 -0.01259 0.00001 0.00015 -0.00042 -0.00027 -0.01286 D14 3.10235 0.00001 0.00055 -0.00140 -0.00085 3.10150 D15 1.57079 -0.00410 0.00000 0.00000 -0.00000 1.57079 D16 -2.58465 -0.00208 0.00566 0.00079 0.00644 -2.57821 D17 -0.60474 -0.00205 0.00555 0.00001 0.00556 -0.59918 D18 -0.69229 -0.00163 0.00668 0.00306 0.00975 -0.68254 D19 1.43545 0.00038 0.01234 0.00385 0.01619 1.45165 D20 -2.86782 0.00041 0.01223 0.00307 0.01531 -2.85251 D21 -2.61403 -0.00181 0.00652 0.00327 0.00979 -2.60424 D22 -0.48629 0.00020 0.01218 0.00406 0.01623 -0.47006 D23 1.49362 0.00024 0.01206 0.00328 0.01535 1.50897 D24 -3.13209 0.00083 0.00351 0.00024 0.00376 -3.12834 D25 -1.05052 0.00087 0.00358 0.00040 0.00399 -1.04654 D26 1.06576 0.00084 0.00342 0.00059 0.00402 1.06978 D27 1.02873 -0.00040 0.00029 -0.00194 -0.00168 1.02705 D28 3.11030 -0.00036 0.00036 -0.00178 -0.00145 3.10885 D29 -1.05660 -0.00039 0.00021 -0.00159 -0.00141 -1.05801 D30 -0.99218 -0.00043 0.00062 -0.00053 0.00011 -0.99207 D31 1.08939 -0.00039 0.00069 -0.00037 0.00034 1.08973 D32 -3.07751 -0.00042 0.00053 -0.00019 0.00037 -3.07714 D33 -0.00663 0.00000 0.00007 -0.00025 -0.00018 -0.00681 D34 -3.14072 0.00000 -0.00004 -0.00058 -0.00062 -3.14134 D35 3.13511 -0.00001 0.00015 -0.00009 0.00005 3.13516 D36 0.00102 -0.00001 0.00004 -0.00043 -0.00039 0.00063 D37 -0.00380 0.00001 0.00006 0.00007 0.00012 -0.00368 D38 -3.13577 -0.00000 -0.00007 -0.00006 -0.00013 -3.13590 D39 3.13025 0.00001 0.00017 0.00040 0.00057 3.13082 D40 -0.00172 -0.00000 0.00005 0.00027 0.00031 -0.00141 D41 0.00588 -0.00001 -0.00008 -0.00007 -0.00015 0.00573 D42 -3.12884 0.00000 -0.00022 0.00062 0.00040 -3.12845 D43 3.13785 -0.00000 0.00004 0.00006 0.00011 3.13796 D44 0.00313 0.00001 -0.00009 0.00075 0.00066 0.00378 D45 0.00244 0.00000 -0.00003 0.00025 0.00022 0.00267 D46 -3.11252 -0.00000 -0.00042 0.00122 0.00079 -3.11173 D47 3.13718 -0.00001 0.00011 -0.00043 -0.00032 3.13686 D48 0.02222 -0.00001 -0.00028 0.00053 0.00025 0.02247 Item Value Threshold Converged? Maximum Force 0.000420 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.086935 0.001800 NO RMS Displacement 0.027563 0.001200 NO Predicted change in Energy=-1.939496D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007311 0.027549 -0.177951 2 6 0 0.187830 0.142634 1.310584 3 6 0 1.522696 -0.394091 1.867132 4 6 0 2.713135 0.559120 1.972194 5 1 0 3.576013 0.020003 2.369703 6 1 0 3.003245 0.971904 1.004016 7 1 0 2.493961 1.390676 2.640741 8 6 0 -0.941240 -0.868353 -0.673713 9 6 0 -1.097288 -1.058947 -2.043564 10 6 0 -0.309056 -0.347146 -2.938877 11 6 0 0.632301 0.558894 -2.455920 12 6 0 0.787950 0.745654 -1.089198 13 1 0 1.503510 1.472966 -0.727086 14 1 0 1.242480 1.126905 -3.148212 15 1 0 -0.431272 -0.488928 -4.005999 16 1 0 -1.839770 -1.759090 -2.407699 17 1 0 -1.564884 -1.423720 0.018451 18 1 0 1.319052 -0.786545 2.867510 19 1 0 1.786493 -1.254440 1.244243 20 35 0 -0.214219 2.014761 1.947905 21 1 0 -0.618688 -0.408778 1.785569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503851 0.000000 3 C 2.580027 1.542623 0.000000 4 C 3.496738 2.643549 1.528658 0.000000 5 H 4.384773 3.551979 2.154103 1.092346 0.000000 6 H 3.356260 2.950972 2.191560 1.091752 1.760477 7 H 3.998321 2.940266 2.174218 1.089255 1.767213 8 C 1.395768 2.496864 3.570966 4.732120 5.518798 9 C 2.425102 3.787563 4.753934 5.767475 6.517729 10 C 2.804139 4.306356 5.143466 5.837258 6.588595 11 C 2.421174 3.815413 4.515502 4.892654 5.678247 12 C 1.398372 2.546121 3.252500 3.621222 4.501540 13 H 2.151602 2.766386 3.196284 3.095871 3.999559 14 H 3.399511 4.686356 5.248393 5.357589 6.092454 15 H 3.887550 5.389639 6.190367 6.835531 7.547643 16 H 3.402287 4.642558 5.607457 6.729525 7.437704 17 H 2.148616 2.682365 3.743115 5.103941 5.834513 18 H 3.414418 2.137067 1.093731 2.134449 2.447898 19 H 2.613737 2.124133 1.094431 2.162772 2.468451 20 Br 2.918451 2.018089 2.970853 3.269386 4.303816 21 H 2.106577 1.086342 2.142987 3.474579 4.256827 6 7 8 9 10 6 H 0.000000 7 H 1.764542 0.000000 8 C 4.664792 5.281044 0.000000 9 C 5.497861 6.390652 1.391822 0.000000 10 C 5.315792 6.481440 2.408793 1.389084 0.000000 11 C 4.214631 5.489407 2.772964 2.403940 1.392950 12 C 3.056185 4.151984 2.401613 2.778763 2.412250 13 H 2.344564 3.511413 3.385473 3.861068 3.389724 14 H 4.512795 5.928554 3.856532 3.387139 2.150329 15 H 6.247415 7.501270 3.392368 2.149336 1.083415 16 H 6.523260 7.361317 2.146503 1.083547 2.149144 17 H 5.251491 5.592089 1.084645 2.145602 3.388495 18 H 3.066147 2.484377 4.201889 5.480105 6.046316 19 H 2.548491 3.073656 3.356806 4.377680 4.765816 20 Br 3.511489 2.864218 3.964062 5.114618 5.428466 21 H 3.954176 3.695665 2.522561 3.913315 4.734983 11 12 13 14 15 11 C 0.000000 12 C 1.388177 0.000000 13 H 2.140888 1.082651 0.000000 14 H 1.083615 2.142776 2.459624 0.000000 15 H 2.152176 3.393880 4.282953 2.479549 0.000000 16 H 3.389176 3.862266 4.944509 4.286909 2.480270 17 H 3.857576 3.386576 4.285050 4.941127 4.284285 18 H 5.533601 4.276125 4.249768 6.313166 7.099108 19 H 4.279200 3.231473 3.377123 5.025975 5.750611 20 Br 4.714852 3.440781 3.224858 5.374074 6.462549 21 H 4.526764 3.402298 3.789210 5.492219 5.795153 16 17 18 19 20 16 H 0.000000 17 H 2.464596 0.000000 18 H 6.225096 4.103684 0.000000 19 H 5.171183 3.572527 1.752832 0.000000 20 Br 5.987959 4.167762 3.323239 3.896879 0.000000 21 H 4.571420 2.246798 2.251253 2.606352 2.462416 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5839929 0.5563649 0.5038058 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.3920632422 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.07D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.008241 -0.017735 -0.004831 Rot= 0.999996 -0.001126 0.000598 -0.002365 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83074822 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001675031 0.003564146 -0.000657512 2 6 -0.001742743 -0.005473554 -0.000960539 3 6 -0.001003436 0.002942588 0.005144501 4 6 0.001120454 -0.000977691 -0.003665676 5 1 0.000001113 0.000005718 0.000008738 6 1 -0.000029203 0.000010942 -0.000021037 7 1 0.000013293 0.000000261 0.000019483 8 6 -0.000005039 -0.000032884 0.000045654 9 6 -0.000022349 0.000008641 0.000041331 10 6 0.000055367 0.000066399 -0.000009201 11 6 -0.000067895 -0.000051525 -0.000081674 12 6 0.000011347 -0.000012309 0.000137830 13 1 0.000013301 -0.000026783 0.000000615 14 1 0.000005975 -0.000000695 -0.000000611 15 1 0.000001004 -0.000013373 0.000001325 16 1 0.000003264 -0.000002316 -0.000009140 17 1 -0.000000669 0.000008188 -0.000010186 18 1 0.000020752 0.000010264 0.000019781 19 1 -0.000030531 -0.000006668 0.000000940 20 35 -0.000011130 -0.000005898 0.000013780 21 1 -0.000007905 -0.000013450 -0.000018402 ------------------------------------------------------------------- Cartesian Forces: Max 0.005473554 RMS 0.001270504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003490814 RMS 0.000577584 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 16 out of 61 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= -2.18D-05 DEPred=-1.94D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 9.92D-02 DXNew= 1.4733D+00 2.9775D-01 Trust test= 1.12D+00 RLast= 9.92D-02 DXMaxT set to 8.76D-01 ITU= 1 1 0 Eigenvalues --- 0.00157 0.00271 0.01424 0.01746 0.02139 Eigenvalues --- 0.02168 0.02199 0.02229 0.02271 0.02337 Eigenvalues --- 0.02636 0.02846 0.03694 0.04786 0.05217 Eigenvalues --- 0.05460 0.05683 0.08788 0.10320 0.11388 Eigenvalues --- 0.12320 0.13233 0.14921 0.15505 0.15877 Eigenvalues --- 0.15986 0.16018 0.16183 0.16452 0.17873 Eigenvalues --- 0.21384 0.22001 0.22338 0.22677 0.23284 Eigenvalues --- 0.24702 0.29355 0.30712 0.33248 0.33669 Eigenvalues --- 0.34010 0.34474 0.34613 0.34943 0.35106 Eigenvalues --- 0.35443 0.35546 0.35575 0.35591 0.35803 Eigenvalues --- 0.36011 0.42677 0.42791 0.46582 0.47326 Eigenvalues --- 0.482201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.83129951D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26151 -0.26151 Iteration 1 RMS(Cart)= 0.00773840 RMS(Int)= 0.00001493 Iteration 2 RMS(Cart)= 0.00002429 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Iteration 1 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84187 0.00007 -0.00049 0.00043 -0.00006 2.84181 R2 2.63762 -0.00001 -0.00007 0.00006 -0.00001 2.63761 R3 2.64254 -0.00007 0.00014 -0.00019 -0.00005 2.64249 R4 2.91514 -0.00007 0.00010 -0.00025 -0.00015 2.91498 R5 3.81364 0.00000 0.00139 -0.00068 0.00071 3.81434 R6 2.05289 0.00000 -0.00012 0.00009 -0.00003 2.05286 R7 2.88874 0.00001 -0.00004 0.00008 0.00004 2.88878 R8 2.06685 0.00001 -0.00010 0.00012 0.00002 2.06687 R9 2.06817 -0.00000 0.00005 -0.00004 0.00001 2.06818 R10 2.06423 0.00000 0.00000 0.00001 0.00001 2.06425 R11 2.06311 0.00002 -0.00012 0.00004 -0.00008 2.06304 R12 2.05839 0.00001 0.00010 -0.00005 0.00005 2.05844 R13 2.63016 -0.00001 0.00004 -0.00009 -0.00004 2.63012 R14 2.04968 -0.00001 -0.00001 -0.00002 -0.00004 2.04965 R15 2.62499 0.00003 -0.00005 0.00010 0.00005 2.62504 R16 2.04761 0.00000 -0.00000 0.00001 0.00000 2.04761 R17 2.63229 -0.00006 0.00008 -0.00016 -0.00007 2.63222 R18 2.04736 0.00000 -0.00001 0.00000 -0.00000 2.04735 R19 2.62327 0.00007 -0.00013 0.00021 0.00008 2.62335 R20 2.04774 0.00000 0.00000 0.00000 0.00001 2.04775 R21 2.04591 -0.00001 -0.00002 -0.00003 -0.00006 2.04586 A1 2.07404 -0.00003 0.00039 -0.00026 0.00012 2.07416 A2 2.13969 -0.00001 -0.00036 0.00023 -0.00013 2.13956 A3 2.06865 0.00004 0.00001 0.00003 0.00005 2.06870 A4 2.02011 -0.00014 0.00083 -0.00018 0.00065 2.02076 A5 1.93871 -0.00117 -0.00197 0.00118 -0.00079 1.93792 A6 1.88054 0.00137 0.00110 -0.00110 -0.00001 1.88053 A7 1.96191 -0.00006 -0.00049 0.00046 -0.00004 1.96188 A8 1.88397 0.00021 0.00080 -0.00052 0.00028 1.88425 A9 1.75675 -0.00004 -0.00018 0.00002 -0.00016 1.75660 A10 2.07340 -0.00007 0.00036 -0.00008 0.00028 2.07368 A11 1.86891 0.00001 0.00032 -0.00016 0.00017 1.86907 A12 1.85121 0.00005 -0.00014 -0.00002 -0.00016 1.85105 A13 1.88166 0.00129 0.00086 -0.00109 -0.00023 1.88143 A14 1.91942 -0.00125 -0.00118 0.00122 0.00004 1.91946 A15 1.85810 -0.00002 -0.00027 0.00014 -0.00014 1.85797 A16 1.90966 0.00001 -0.00011 0.00012 0.00001 1.90966 A17 1.96249 -0.00004 0.00007 0.00008 0.00015 1.96264 A18 1.94070 0.00001 0.00024 -0.00021 0.00003 1.94073 A19 1.87487 0.00002 0.00007 0.00004 0.00011 1.87498 A20 1.88848 -0.00002 -0.00012 -0.00008 -0.00019 1.88829 A21 1.88506 0.00001 -0.00016 0.00005 -0.00011 1.88495 A22 2.11026 -0.00002 0.00000 -0.00001 -0.00001 2.11025 A23 2.08603 0.00002 -0.00007 0.00004 -0.00003 2.08600 A24 2.08690 0.00001 0.00006 -0.00002 0.00004 2.08694 A25 2.09505 0.00000 -0.00002 0.00002 0.00000 2.09505 A26 2.08986 0.00001 0.00002 0.00004 0.00007 2.08992 A27 2.09826 -0.00001 -0.00000 -0.00006 -0.00007 2.09819 A28 2.08669 -0.00000 0.00002 -0.00002 -0.00000 2.08669 A29 2.09876 -0.00001 0.00001 -0.00005 -0.00004 2.09871 A30 2.09770 0.00001 -0.00003 0.00008 0.00005 2.09775 A31 2.09976 0.00000 0.00001 0.00001 0.00002 2.09978 A32 2.09438 0.00000 -0.00002 0.00003 0.00001 2.09439 A33 2.08902 -0.00000 0.00001 -0.00004 -0.00003 2.08899 A34 2.10586 -0.00002 -0.00002 -0.00003 -0.00005 2.10581 A35 2.08977 0.00001 0.00011 0.00011 0.00021 2.08999 A36 2.08723 0.00001 -0.00009 -0.00007 -0.00016 2.08708 D1 1.93817 0.00087 0.01157 0.00041 0.01198 1.95016 D2 -2.08042 -0.00045 0.00974 0.00202 0.01176 -2.06866 D3 -0.17182 -0.00035 0.00918 0.00203 0.01120 -0.16062 D4 -1.15967 0.00088 0.01059 0.00041 0.01099 -1.14868 D5 1.10492 -0.00045 0.00876 0.00201 0.01077 1.11569 D6 3.01352 -0.00034 0.00819 0.00202 0.01021 3.02373 D7 -3.08470 -0.00001 -0.00087 -0.00031 -0.00117 -3.08587 D8 0.05652 0.00000 -0.00093 -0.00011 -0.00104 0.05548 D9 0.01494 -0.00001 0.00006 -0.00029 -0.00023 0.01472 D10 -3.12703 -0.00000 0.00000 -0.00010 -0.00009 -3.12712 D11 3.08512 0.00000 0.00092 0.00018 0.00110 3.08622 D12 -0.08371 0.00001 0.00077 0.00076 0.00153 -0.08218 D13 -0.01286 0.00001 -0.00007 0.00018 0.00011 -0.01275 D14 3.10150 0.00002 -0.00022 0.00076 0.00054 3.10204 D15 1.57079 -0.00349 -0.00000 0.00000 0.00000 1.57079 D16 -2.57821 -0.00180 0.00168 -0.00165 0.00003 -2.57818 D17 -0.59918 -0.00179 0.00145 -0.00158 -0.00012 -0.59930 D18 -0.68254 -0.00161 0.00255 -0.00197 0.00058 -0.68196 D19 1.45165 0.00009 0.00423 -0.00362 0.00061 1.45226 D20 -2.85251 0.00009 0.00400 -0.00355 0.00046 -2.85205 D21 -2.60424 -0.00164 0.00256 -0.00194 0.00063 -2.60362 D22 -0.47006 0.00005 0.00424 -0.00359 0.00066 -0.46940 D23 1.50897 0.00005 0.00401 -0.00351 0.00051 1.50948 D24 -3.12834 0.00072 0.00098 0.00044 0.00142 -3.12692 D25 -1.04654 0.00073 0.00104 0.00061 0.00166 -1.04488 D26 1.06978 0.00072 0.00105 0.00059 0.00164 1.07142 D27 1.02705 -0.00034 -0.00044 0.00163 0.00119 1.02824 D28 3.10885 -0.00033 -0.00038 0.00180 0.00142 3.11028 D29 -1.05801 -0.00034 -0.00037 0.00178 0.00141 -1.05661 D30 -0.99207 -0.00037 0.00003 0.00143 0.00146 -0.99062 D31 1.08973 -0.00036 0.00009 0.00160 0.00169 1.09142 D32 -3.07714 -0.00037 0.00010 0.00158 0.00167 -3.07546 D33 -0.00681 0.00001 -0.00005 0.00021 0.00016 -0.00664 D34 -3.14134 0.00000 -0.00016 -0.00001 -0.00018 -3.14152 D35 3.13516 -0.00000 0.00001 0.00001 0.00003 3.13519 D36 0.00063 -0.00001 -0.00010 -0.00021 -0.00031 0.00032 D37 -0.00368 -0.00000 0.00003 -0.00001 0.00002 -0.00366 D38 -3.13590 -0.00001 -0.00003 -0.00034 -0.00037 -3.13628 D39 3.13082 0.00001 0.00015 0.00022 0.00036 3.13118 D40 -0.00141 -0.00000 0.00008 -0.00011 -0.00003 -0.00144 D41 0.00573 -0.00000 -0.00004 -0.00010 -0.00014 0.00559 D42 -3.12845 -0.00001 0.00010 -0.00043 -0.00033 -3.12877 D43 3.13796 0.00001 0.00003 0.00023 0.00025 3.13821 D44 0.00378 -0.00000 0.00017 -0.00011 0.00007 0.00385 D45 0.00267 -0.00000 0.00006 0.00001 0.00007 0.00274 D46 -3.11173 -0.00001 0.00021 -0.00057 -0.00036 -3.11209 D47 3.13686 0.00000 -0.00008 0.00034 0.00026 3.13712 D48 0.02247 -0.00001 0.00007 -0.00024 -0.00018 0.02230 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.024830 0.001800 NO RMS Displacement 0.007738 0.001200 NO Predicted change in Energy=-8.924508D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008220 0.023742 -0.178052 2 6 0 0.188826 0.137242 1.310562 3 6 0 1.526353 -0.393237 1.866489 4 6 0 2.712013 0.565757 1.973224 5 1 0 3.577911 0.030006 2.368734 6 1 0 2.999302 0.982787 1.006070 7 1 0 2.489182 1.394354 2.644271 8 6 0 -0.946035 -0.865621 -0.674630 9 6 0 -1.103542 -1.053658 -2.044643 10 6 0 -0.310885 -0.345925 -2.939315 11 6 0 0.636360 0.553446 -2.455518 12 6 0 0.793371 0.737782 -1.088581 13 1 0 1.513945 1.459827 -0.725964 14 1 0 1.250282 1.118083 -3.147268 15 1 0 -0.433995 -0.486001 -4.006557 16 1 0 -1.850346 -1.748819 -2.409494 17 1 0 -1.573073 -1.417732 0.017042 18 1 0 1.324815 -0.788260 2.866294 19 1 0 1.794531 -1.251358 1.242393 20 35 0 -0.222617 2.007077 1.949803 21 1 0 -0.615060 -0.418466 1.784968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503820 0.000000 3 C 2.580455 1.542543 0.000000 4 C 3.497466 2.643713 1.528677 0.000000 5 H 4.385072 3.552059 2.154130 1.092353 0.000000 6 H 3.356856 2.950667 2.191653 1.091712 1.760521 7 H 3.999907 2.941215 2.174274 1.089280 1.767115 8 C 1.395764 2.496924 3.576748 4.737224 5.525423 9 C 2.425071 3.787594 4.759144 5.772714 6.524434 10 C 2.804113 4.306346 5.145233 5.839701 6.590860 11 C 2.421156 3.815347 4.513096 4.891037 5.674515 12 C 1.398348 2.545979 3.247907 3.617379 4.495290 13 H 2.151686 2.766335 3.186661 3.085505 3.985159 14 H 3.399491 4.686255 5.243859 5.353612 6.085068 15 H 3.887523 5.389628 6.192272 6.838226 7.550231 16 H 3.402289 4.642657 5.614599 6.736512 7.447258 17 H 2.148580 2.682430 3.751864 5.111051 5.844574 18 H 3.414794 2.137131 1.093743 2.134305 2.448176 19 H 2.614279 2.123946 1.094435 2.162821 2.467992 20 Br 2.917991 2.018464 2.971084 3.269558 4.304454 21 H 2.106532 1.086327 2.143112 3.474702 4.257102 6 7 8 9 10 6 H 0.000000 7 H 1.764458 0.000000 8 C 4.669801 5.284250 0.000000 9 C 5.503389 6.394243 1.391799 0.000000 10 C 5.318728 6.484240 2.408796 1.389111 0.000000 11 C 4.213124 5.490712 2.772956 2.403927 1.392911 12 C 3.051838 4.152233 2.401622 2.778775 2.412264 13 H 2.331049 3.509110 3.385534 3.861057 3.389641 14 H 4.508613 5.929006 3.856530 3.387142 2.150303 15 H 6.250703 7.504279 3.392349 2.149333 1.083413 16 H 6.530454 7.365567 2.146525 1.083550 2.149130 17 H 5.258068 5.595719 1.084626 2.145589 3.388500 18 H 3.066097 2.483717 4.207242 5.484949 6.047832 19 H 2.549260 3.073694 3.366671 4.386630 4.768570 20 Br 3.510066 2.865583 3.957698 5.108790 5.426590 21 H 3.953961 3.696084 2.521728 3.912545 4.734621 11 12 13 14 15 11 C 0.000000 12 C 1.388218 0.000000 13 H 2.140803 1.082621 0.000000 14 H 1.083620 2.142799 2.459476 0.000000 15 H 2.152169 3.393914 4.282874 2.479567 0.000000 16 H 3.389137 3.862283 4.944505 4.286879 2.480195 17 H 3.857550 3.386547 4.285100 4.941108 4.284269 18 H 5.531350 4.272268 4.241932 6.308933 7.100764 19 H 4.274719 3.223730 3.362094 5.017926 5.753570 20 Br 4.717811 3.446030 3.236488 5.379580 6.460522 21 H 4.526852 3.402627 3.790175 5.492489 5.794748 16 17 18 19 20 16 H 0.000000 17 H 2.464665 0.000000 18 H 6.232035 4.112448 0.000000 19 H 5.183519 3.587468 1.752755 0.000000 20 Br 5.979944 4.157958 3.323915 3.897014 0.000000 21 H 4.570479 2.245414 2.251472 2.606574 2.462609 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5828267 0.5568715 0.5036879 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.3778814283 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.06D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.002748 -0.005410 -0.000369 Rot= 0.999999 -0.000544 0.000147 -0.000929 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83074930 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001611100 0.003533954 -0.000547050 2 6 -0.001684853 -0.005442420 -0.001015279 3 6 -0.001023895 0.002894797 0.005124593 4 6 0.001126556 -0.000943126 -0.003611113 5 1 -0.000000974 0.000001004 -0.000000040 6 1 -0.000001164 0.000001381 -0.000004603 7 1 -0.000002108 -0.000003249 0.000000744 8 6 -0.000008076 -0.000022325 0.000013054 9 6 -0.000013404 -0.000002777 0.000021234 10 6 0.000034622 0.000030673 0.000002604 11 6 -0.000031175 -0.000020964 -0.000045045 12 6 0.000007745 -0.000010928 0.000059648 13 1 -0.000003051 -0.000012495 -0.000006041 14 1 0.000001251 0.000000618 0.000000358 15 1 -0.000001144 -0.000004417 -0.000000599 16 1 0.000000802 0.000000415 -0.000004202 17 1 -0.000000182 0.000002996 -0.000004422 18 1 0.000002189 0.000015310 0.000006415 19 1 -0.000015938 -0.000005093 -0.000002476 20 35 0.000002744 -0.000005517 0.000019295 21 1 -0.000001046 -0.000007838 -0.000007076 ------------------------------------------------------------------- Cartesian Forces: Max 0.005442420 RMS 0.001258455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003440517 RMS 0.000568748 Search for a local minimum. Step number 4 out of a maximum of 115 on scan point 16 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.08D-06 DEPred=-8.92D-07 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-02 DXNew= 1.4733D+00 8.3824D-02 Trust test= 1.21D+00 RLast= 2.79D-02 DXMaxT set to 8.76D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00135 0.00268 0.01420 0.01748 0.02137 Eigenvalues --- 0.02166 0.02199 0.02229 0.02267 0.02328 Eigenvalues --- 0.02637 0.02845 0.03693 0.04793 0.05207 Eigenvalues --- 0.05453 0.05677 0.08781 0.10263 0.11225 Eigenvalues --- 0.12308 0.13226 0.14850 0.15503 0.15882 Eigenvalues --- 0.15984 0.16018 0.16177 0.16501 0.17744 Eigenvalues --- 0.21155 0.22034 0.22261 0.22645 0.23309 Eigenvalues --- 0.24807 0.29443 0.30607 0.32925 0.33366 Eigenvalues --- 0.34010 0.34486 0.34608 0.34969 0.35100 Eigenvalues --- 0.35385 0.35473 0.35575 0.35590 0.35674 Eigenvalues --- 0.36065 0.42678 0.42804 0.46508 0.47315 Eigenvalues --- 0.481951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.21072277D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33909 -0.35619 0.01711 Iteration 1 RMS(Cart)= 0.00223247 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84181 0.00005 0.00001 0.00008 0.00009 2.84190 R2 2.63761 0.00001 0.00000 0.00005 0.00005 2.63766 R3 2.64249 -0.00003 -0.00002 -0.00005 -0.00008 2.64242 R4 2.91498 -0.00006 -0.00006 -0.00014 -0.00020 2.91478 R5 3.81434 0.00000 0.00015 0.00002 0.00017 3.81451 R6 2.05286 0.00000 -0.00000 0.00000 0.00000 2.05286 R7 2.88878 0.00003 0.00002 0.00011 0.00012 2.88890 R8 2.06687 -0.00000 0.00001 -0.00002 -0.00000 2.06687 R9 2.06818 0.00000 -0.00000 0.00001 0.00001 2.06819 R10 2.06425 -0.00000 0.00000 -0.00001 -0.00000 2.06425 R11 2.06304 0.00000 -0.00002 -0.00000 -0.00002 2.06302 R12 2.05844 -0.00000 0.00001 -0.00001 0.00000 2.05844 R13 2.63012 -0.00001 -0.00002 -0.00004 -0.00006 2.63006 R14 2.04965 -0.00000 -0.00001 -0.00000 -0.00001 2.04963 R15 2.62504 0.00002 0.00002 0.00005 0.00007 2.62511 R16 2.04761 0.00000 0.00000 -0.00000 0.00000 2.04761 R17 2.63222 -0.00003 -0.00003 -0.00006 -0.00009 2.63213 R18 2.04735 0.00000 -0.00000 0.00000 0.00000 2.04735 R19 2.62335 0.00003 0.00003 0.00006 0.00009 2.62344 R20 2.04775 0.00000 0.00000 0.00000 0.00000 2.04775 R21 2.04586 -0.00001 -0.00002 -0.00003 -0.00005 2.04581 A1 2.07416 -0.00003 0.00002 -0.00015 -0.00014 2.07403 A2 2.13956 0.00002 -0.00002 0.00012 0.00010 2.13966 A3 2.06870 0.00001 0.00001 0.00003 0.00004 2.06874 A4 2.02076 -0.00004 0.00016 0.00007 0.00023 2.02099 A5 1.93792 -0.00118 -0.00014 0.00016 0.00003 1.93794 A6 1.88053 0.00134 -0.00008 -0.00009 -0.00017 1.88037 A7 1.96188 -0.00010 0.00002 -0.00013 -0.00011 1.96177 A8 1.88425 0.00016 0.00004 -0.00000 0.00004 1.88429 A9 1.75660 -0.00003 -0.00004 -0.00002 -0.00007 1.75653 A10 2.07368 -0.00001 0.00007 -0.00011 -0.00004 2.07363 A11 1.86907 -0.00003 0.00004 -0.00006 -0.00002 1.86905 A12 1.85105 0.00005 -0.00004 0.00005 0.00000 1.85105 A13 1.88143 0.00127 -0.00013 -0.00007 -0.00020 1.88123 A14 1.91946 -0.00126 0.00009 0.00015 0.00024 1.91970 A15 1.85797 -0.00001 -0.00003 0.00005 0.00002 1.85799 A16 1.90966 0.00000 0.00001 0.00002 0.00003 1.90969 A17 1.96264 -0.00000 0.00005 0.00006 0.00011 1.96275 A18 1.94073 -0.00000 -0.00001 -0.00008 -0.00009 1.94064 A19 1.87498 0.00000 0.00003 -0.00003 0.00000 1.87498 A20 1.88829 0.00000 -0.00006 0.00003 -0.00003 1.88826 A21 1.88495 0.00000 -0.00003 0.00000 -0.00003 1.88493 A22 2.11025 -0.00001 -0.00000 -0.00002 -0.00002 2.11022 A23 2.08600 0.00001 -0.00001 0.00001 0.00000 2.08601 A24 2.08694 0.00000 0.00001 0.00001 0.00002 2.08695 A25 2.09505 -0.00000 0.00000 -0.00001 -0.00001 2.09505 A26 2.08992 0.00000 0.00002 0.00002 0.00004 2.08996 A27 2.09819 -0.00000 -0.00002 -0.00001 -0.00003 2.09816 A28 2.08669 0.00000 -0.00000 0.00002 0.00002 2.08671 A29 2.09871 -0.00001 -0.00002 -0.00003 -0.00004 2.09867 A30 2.09775 0.00000 0.00002 0.00001 0.00002 2.09777 A31 2.09978 -0.00000 0.00001 -0.00001 -0.00001 2.09977 A32 2.09439 0.00000 0.00000 0.00003 0.00003 2.09442 A33 2.08899 -0.00000 -0.00001 -0.00002 -0.00003 2.08897 A34 2.10581 -0.00001 -0.00001 -0.00001 -0.00002 2.10579 A35 2.08999 0.00001 0.00007 0.00005 0.00011 2.09010 A36 2.08708 0.00000 -0.00005 -0.00004 -0.00009 2.08699 D1 1.95016 0.00083 0.00331 0.00004 0.00334 1.95350 D2 -2.06866 -0.00046 0.00335 0.00007 0.00342 -2.06524 D3 -0.16062 -0.00036 0.00320 0.00007 0.00327 -0.15735 D4 -1.14868 0.00084 0.00303 0.00017 0.00321 -1.14547 D5 1.11569 -0.00046 0.00308 0.00020 0.00328 1.11897 D6 3.02373 -0.00035 0.00293 0.00020 0.00313 3.02686 D7 -3.08587 -0.00000 -0.00034 0.00007 -0.00027 -3.08615 D8 0.05548 0.00000 -0.00029 0.00011 -0.00019 0.05529 D9 0.01472 -0.00000 -0.00008 -0.00006 -0.00014 0.01457 D10 -3.12712 -0.00000 -0.00003 -0.00002 -0.00005 -3.12717 D11 3.08622 -0.00000 0.00031 -0.00000 0.00031 3.08653 D12 -0.08218 0.00000 0.00047 -0.00013 0.00034 -0.08185 D13 -0.01275 0.00000 0.00004 0.00014 0.00018 -0.01257 D14 3.10204 0.00001 0.00020 0.00001 0.00021 3.10224 D15 1.57079 -0.00344 0.00000 0.00000 -0.00000 1.57079 D16 -2.57818 -0.00176 -0.00010 -0.00022 -0.00032 -2.57849 D17 -0.59930 -0.00177 -0.00014 -0.00017 -0.00030 -0.59960 D18 -0.68196 -0.00160 0.00003 -0.00017 -0.00014 -0.68210 D19 1.45226 0.00007 -0.00007 -0.00039 -0.00046 1.45179 D20 -2.85205 0.00007 -0.00011 -0.00034 -0.00045 -2.85250 D21 -2.60362 -0.00161 0.00005 -0.00008 -0.00003 -2.60365 D22 -0.46940 0.00006 -0.00005 -0.00030 -0.00035 -0.46975 D23 1.50948 0.00006 -0.00009 -0.00024 -0.00033 1.50914 D24 -3.12692 0.00070 0.00042 -0.00061 -0.00019 -3.12711 D25 -1.04488 0.00070 0.00049 -0.00059 -0.00010 -1.04498 D26 1.07142 0.00070 0.00049 -0.00061 -0.00012 1.07130 D27 1.02824 -0.00034 0.00043 -0.00040 0.00004 1.02828 D28 3.11028 -0.00033 0.00051 -0.00038 0.00013 3.11040 D29 -1.05661 -0.00034 0.00050 -0.00039 0.00011 -1.05650 D30 -0.99062 -0.00036 0.00049 -0.00050 -0.00001 -0.99062 D31 1.09142 -0.00036 0.00057 -0.00048 0.00009 1.09150 D32 -3.07546 -0.00036 0.00056 -0.00049 0.00007 -3.07540 D33 -0.00664 0.00000 0.00006 -0.00001 0.00005 -0.00659 D34 -3.14152 0.00000 -0.00005 0.00003 -0.00002 -3.14154 D35 3.13519 -0.00000 0.00001 -0.00004 -0.00003 3.13515 D36 0.00032 -0.00000 -0.00010 -0.00001 -0.00011 0.00020 D37 -0.00366 -0.00000 0.00001 -0.00001 -0.00000 -0.00366 D38 -3.13628 -0.00000 -0.00012 0.00003 -0.00009 -3.13637 D39 3.13118 0.00000 0.00011 -0.00004 0.00008 3.13126 D40 -0.00144 -0.00000 -0.00001 0.00000 -0.00001 -0.00145 D41 0.00559 0.00000 -0.00004 0.00009 0.00004 0.00563 D42 -3.12877 -0.00000 -0.00012 0.00004 -0.00008 -3.12885 D43 3.13821 0.00000 0.00008 0.00005 0.00013 3.13834 D44 0.00385 -0.00000 0.00001 -0.00000 0.00001 0.00386 D45 0.00274 -0.00000 0.00002 -0.00015 -0.00013 0.00260 D46 -3.11209 -0.00000 -0.00014 -0.00003 -0.00016 -3.11225 D47 3.13712 -0.00000 0.00009 -0.00011 -0.00001 3.13711 D48 0.02230 -0.00000 -0.00006 0.00002 -0.00004 0.02225 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007083 0.001800 NO RMS Displacement 0.002233 0.001200 NO Predicted change in Energy=-9.483265D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008602 0.022787 -0.178186 2 6 0 0.189235 0.135679 1.310523 3 6 0 1.527394 -0.393085 1.866266 4 6 0 2.711660 0.567672 1.973555 5 1 0 3.578290 0.033104 2.369058 6 1 0 2.998547 0.985575 1.006670 7 1 0 2.487409 1.395643 2.644904 8 6 0 -0.947323 -0.864759 -0.674880 9 6 0 -1.105335 -1.052113 -2.044897 10 6 0 -0.311466 -0.345553 -2.939480 11 6 0 0.637452 0.551920 -2.455577 12 6 0 0.795011 0.735557 -1.088560 13 1 0 1.517063 1.456078 -0.725927 14 1 0 1.252382 1.115585 -3.147226 15 1 0 -0.434934 -0.485189 -4.006739 16 1 0 -1.853394 -1.745847 -2.409893 17 1 0 -1.575296 -1.415883 0.016718 18 1 0 1.326390 -0.788587 2.865989 19 1 0 1.796725 -1.250705 1.241969 20 35 0 -0.224945 2.004582 1.951003 21 1 0 -0.613909 -0.421435 1.784540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503870 0.000000 3 C 2.580594 1.542437 0.000000 4 C 3.497630 2.643645 1.528741 0.000000 5 H 4.385343 3.552002 2.154208 1.092352 0.000000 6 H 3.357174 2.950743 2.191780 1.091702 1.760513 7 H 3.999881 2.941035 2.174270 1.089281 1.767095 8 C 1.395792 2.496891 3.578286 4.738589 5.527467 9 C 2.425052 3.787559 4.760544 5.774176 6.526641 10 C 2.804080 4.306368 5.145762 5.840479 6.591978 11 C 2.421146 3.815450 4.512578 4.890788 5.674047 12 C 1.398307 2.546059 3.246724 3.616390 4.493908 13 H 2.151697 2.766534 3.184176 3.082780 3.981513 14 H 3.399471 4.686366 5.242788 5.352766 6.083668 15 H 3.887491 5.389651 6.192851 6.839115 7.551516 16 H 3.402295 4.642625 5.616514 6.738450 7.450251 17 H 2.148602 2.682320 3.754149 5.112895 5.847437 18 H 3.414951 2.137022 1.093741 2.134209 2.448095 19 H 2.614575 2.123860 1.094440 2.163058 2.468293 20 Br 2.918133 2.018554 2.970973 3.269384 4.304195 21 H 2.106454 1.086328 2.143050 3.474690 4.257088 6 7 8 9 10 6 H 0.000000 7 H 1.764434 0.000000 8 C 4.671321 5.284673 0.000000 9 C 5.505096 6.394806 1.391767 0.000000 10 C 5.319792 6.484659 2.408797 1.389149 0.000000 11 C 4.213073 5.490821 2.772971 2.403931 1.392862 12 C 3.050913 4.151948 2.401639 2.778787 2.412260 13 H 2.327673 3.508237 3.385571 3.861046 3.389574 14 H 4.507865 5.928954 3.856548 3.387164 2.150280 15 H 6.251897 7.504796 3.392329 2.149340 1.083413 16 H 6.532603 7.366308 2.146520 1.083550 2.149146 17 H 5.259947 5.596213 1.084618 2.145565 3.388507 18 H 3.066076 2.483486 4.208721 5.486304 6.048332 19 H 2.549645 3.073829 3.369431 4.389177 4.769516 20 Br 3.510134 2.865165 3.956035 5.107415 5.426550 21 H 3.954061 3.695966 2.521201 3.912013 4.734300 11 12 13 14 15 11 C 0.000000 12 C 1.388267 0.000000 13 H 2.140773 1.082595 0.000000 14 H 1.083622 2.142829 2.459407 0.000000 15 H 2.152141 3.393929 4.282819 2.479572 0.000000 16 H 3.389119 3.862297 4.944497 4.286875 2.480162 17 H 3.857557 3.386545 4.285133 4.941117 4.284253 18 H 5.530882 4.271280 4.239898 6.307940 7.101317 19 H 4.273782 3.221805 3.358199 5.016041 5.754585 20 Br 4.719312 3.448141 3.240587 5.381891 6.460475 21 H 4.526800 3.402704 3.790587 5.492522 5.794395 16 17 18 19 20 16 H 0.000000 17 H 2.464682 0.000000 18 H 6.233964 4.114806 0.000000 19 H 5.186967 3.591525 1.752772 0.000000 20 Br 5.977874 4.155055 3.323497 3.897021 0.000000 21 H 4.569865 2.244635 2.251464 2.606382 2.462633 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5827003 0.5569383 0.5035970 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.3619237832 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.06D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.000694 -0.001647 0.000165 Rot= 1.000000 -0.000209 0.000018 -0.000292 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83074940 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001581336 0.003507535 -0.000473147 2 6 -0.001699540 -0.005445976 -0.001061545 3 6 -0.000995691 0.002910776 0.005143746 4 6 0.001124278 -0.000963102 -0.003608788 5 1 -0.000001482 -0.000002947 -0.000001512 6 1 0.000000675 -0.000001951 -0.000003073 7 1 -0.000002011 -0.000005236 -0.000001892 8 6 -0.000002188 -0.000002665 0.000001199 9 6 -0.000003111 -0.000000484 -0.000001792 10 6 0.000004285 0.000003701 0.000002455 11 6 -0.000002110 -0.000006076 -0.000007693 12 6 -0.000003399 0.000001224 0.000012073 13 1 -0.000000007 -0.000002029 0.000001124 14 1 -0.000000475 -0.000000758 0.000000483 15 1 -0.000001338 -0.000000867 -0.000001031 16 1 0.000000921 0.000000337 -0.000002682 17 1 0.000000847 0.000001425 -0.000001609 18 1 -0.000001738 0.000004360 0.000002991 19 1 0.000001059 0.000004463 -0.000000962 20 35 -0.000002929 -0.000001563 0.000001647 21 1 0.000002616 -0.000000165 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.005445976 RMS 0.001258866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003448357 RMS 0.000569895 Search for a local minimum. Step number 5 out of a maximum of 115 on scan point 16 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.03D-07 DEPred=-9.48D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 8.14D-03 DXMaxT set to 8.76D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00133 0.00267 0.01334 0.01748 0.02136 Eigenvalues --- 0.02165 0.02198 0.02230 0.02261 0.02343 Eigenvalues --- 0.02637 0.02845 0.03687 0.04776 0.05181 Eigenvalues --- 0.05464 0.05678 0.08766 0.10299 0.11305 Eigenvalues --- 0.12327 0.13203 0.15002 0.15470 0.15880 Eigenvalues --- 0.15975 0.16017 0.16186 0.16533 0.17788 Eigenvalues --- 0.20863 0.22030 0.22307 0.22603 0.23341 Eigenvalues --- 0.24825 0.29305 0.30552 0.32154 0.33439 Eigenvalues --- 0.33997 0.34496 0.34606 0.35021 0.35121 Eigenvalues --- 0.35332 0.35461 0.35575 0.35590 0.35637 Eigenvalues --- 0.36061 0.42683 0.42805 0.46439 0.47287 Eigenvalues --- 0.481581000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.68431128D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03292 -0.01089 -0.02840 0.00637 Iteration 1 RMS(Cart)= 0.00007252 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84190 0.00001 0.00001 0.00003 0.00004 2.84194 R2 2.63766 0.00001 0.00000 0.00001 0.00002 2.63768 R3 2.64242 -0.00001 -0.00001 -0.00002 -0.00003 2.64239 R4 2.91478 -0.00001 -0.00001 -0.00002 -0.00003 2.91475 R5 3.81451 -0.00000 -0.00001 -0.00001 -0.00003 3.81449 R6 2.05286 -0.00000 0.00000 -0.00001 -0.00000 2.05286 R7 2.88890 0.00000 0.00001 0.00001 0.00002 2.88892 R8 2.06687 0.00000 0.00000 0.00000 0.00001 2.06688 R9 2.06819 -0.00000 -0.00000 -0.00001 -0.00001 2.06818 R10 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R11 2.06302 0.00000 0.00000 0.00001 0.00001 2.06302 R12 2.05844 -0.00000 -0.00000 -0.00001 -0.00001 2.05843 R13 2.63006 0.00000 -0.00000 0.00000 0.00000 2.63006 R14 2.04963 -0.00000 -0.00000 -0.00001 -0.00001 2.04963 R15 2.62511 -0.00000 0.00000 -0.00000 0.00000 2.62511 R16 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R17 2.63213 -0.00000 -0.00001 -0.00001 -0.00001 2.63211 R18 2.04735 0.00000 0.00000 0.00000 0.00000 2.04736 R19 2.62344 0.00001 0.00001 0.00001 0.00002 2.62346 R20 2.04775 -0.00000 0.00000 -0.00000 -0.00000 2.04775 R21 2.04581 -0.00000 -0.00000 -0.00000 -0.00000 2.04581 A1 2.07403 -0.00000 -0.00001 0.00000 -0.00001 2.07402 A2 2.13966 0.00000 0.00001 -0.00000 0.00001 2.13967 A3 2.06874 0.00000 0.00000 0.00000 0.00000 2.06874 A4 2.02099 -0.00002 0.00000 -0.00001 -0.00001 2.02098 A5 1.93794 -0.00122 0.00003 -0.00000 0.00003 1.93797 A6 1.88037 0.00134 -0.00003 0.00001 -0.00002 1.88034 A7 1.96177 -0.00007 0.00001 0.00003 0.00004 1.96180 A8 1.88429 0.00015 -0.00001 -0.00002 -0.00004 1.88425 A9 1.75653 -0.00002 -0.00000 -0.00000 -0.00001 1.75653 A10 2.07363 0.00003 -0.00000 0.00001 0.00000 2.07364 A11 1.86905 -0.00005 -0.00000 -0.00001 -0.00001 1.86904 A12 1.85105 0.00004 0.00000 0.00001 0.00001 1.85106 A13 1.88123 0.00127 -0.00003 -0.00000 -0.00004 1.88120 A14 1.91970 -0.00129 0.00004 -0.00004 -0.00001 1.91970 A15 1.85799 -0.00001 0.00000 0.00004 0.00005 1.85804 A16 1.90969 -0.00000 0.00000 -0.00002 -0.00002 1.90968 A17 1.96275 -0.00000 0.00001 -0.00001 -0.00001 1.96274 A18 1.94064 -0.00000 -0.00001 -0.00001 -0.00002 1.94062 A19 1.87498 0.00000 0.00000 -0.00000 -0.00000 1.87498 A20 1.88826 0.00000 -0.00000 0.00003 0.00002 1.88828 A21 1.88493 0.00000 0.00000 0.00003 0.00003 1.88495 A22 2.11022 0.00000 -0.00000 0.00000 0.00000 2.11023 A23 2.08601 -0.00000 0.00000 -0.00000 -0.00000 2.08601 A24 2.08695 -0.00000 -0.00000 -0.00000 -0.00000 2.08695 A25 2.09505 -0.00000 0.00000 -0.00001 -0.00001 2.09504 A26 2.08996 0.00000 0.00000 0.00002 0.00002 2.08998 A27 2.09816 -0.00000 -0.00000 -0.00001 -0.00001 2.09814 A28 2.08671 0.00000 0.00000 0.00000 0.00000 2.08671 A29 2.09867 -0.00000 -0.00000 -0.00001 -0.00002 2.09865 A30 2.09777 0.00000 0.00000 0.00001 0.00001 2.09778 A31 2.09977 0.00000 0.00000 0.00001 0.00001 2.09978 A32 2.09442 -0.00000 0.00000 -0.00001 -0.00000 2.09442 A33 2.08897 -0.00000 -0.00000 -0.00000 -0.00000 2.08897 A34 2.10579 -0.00000 -0.00000 -0.00001 -0.00001 2.10578 A35 2.09010 -0.00000 0.00001 -0.00001 -0.00000 2.09010 A36 2.08699 0.00000 -0.00000 0.00001 0.00001 2.08700 D1 1.95350 0.00082 0.00009 -0.00002 0.00007 1.95357 D2 -2.06524 -0.00046 0.00013 0.00001 0.00014 -2.06510 D3 -0.15735 -0.00036 0.00013 0.00001 0.00014 -0.15722 D4 -1.14547 0.00082 0.00009 -0.00001 0.00008 -1.14539 D5 1.11897 -0.00046 0.00013 0.00002 0.00016 1.11913 D6 3.02686 -0.00036 0.00013 0.00002 0.00015 3.02701 D7 -3.08615 0.00000 -0.00001 0.00003 0.00002 -3.08613 D8 0.05529 0.00000 -0.00001 0.00002 0.00002 0.05531 D9 0.01457 -0.00000 -0.00001 0.00002 0.00000 0.01458 D10 -3.12717 -0.00000 -0.00000 0.00001 0.00000 -3.12717 D11 3.08653 -0.00000 0.00001 -0.00006 -0.00005 3.08648 D12 -0.08185 0.00000 0.00003 -0.00001 0.00002 -0.08183 D13 -0.01257 -0.00000 0.00001 -0.00004 -0.00003 -0.01260 D14 3.10224 0.00000 0.00002 0.00001 0.00003 3.10227 D15 1.57079 -0.00345 0.00000 0.00000 -0.00000 1.57079 D16 -2.57849 -0.00176 -0.00005 -0.00001 -0.00006 -2.57855 D17 -0.59960 -0.00177 -0.00005 0.00004 -0.00000 -0.59961 D18 -0.68210 -0.00160 -0.00005 -0.00002 -0.00007 -0.68218 D19 1.45179 0.00009 -0.00010 -0.00002 -0.00013 1.45166 D20 -2.85250 0.00008 -0.00010 0.00003 -0.00008 -2.85258 D21 -2.60365 -0.00162 -0.00005 -0.00002 -0.00006 -2.60371 D22 -0.46975 0.00007 -0.00010 -0.00002 -0.00012 -0.46987 D23 1.50914 0.00006 -0.00010 0.00003 -0.00007 1.50907 D24 -3.12711 0.00070 0.00000 0.00001 0.00001 -3.12710 D25 -1.04498 0.00069 0.00001 -0.00002 -0.00001 -1.04499 D26 1.07130 0.00069 0.00001 0.00000 0.00001 1.07131 D27 1.02828 -0.00034 0.00004 0.00002 0.00005 1.02833 D28 3.11040 -0.00034 0.00004 -0.00001 0.00004 3.11044 D29 -1.05650 -0.00034 0.00004 0.00001 0.00005 -1.05645 D30 -0.99062 -0.00035 0.00003 -0.00001 0.00002 -0.99060 D31 1.09150 -0.00035 0.00004 -0.00004 0.00000 1.09151 D32 -3.07540 -0.00035 0.00004 -0.00002 0.00002 -3.07538 D33 -0.00659 0.00000 0.00001 0.00001 0.00002 -0.00657 D34 -3.14154 -0.00000 -0.00000 -0.00001 -0.00001 -3.14155 D35 3.13515 0.00000 -0.00000 0.00002 0.00002 3.13517 D36 0.00020 -0.00000 -0.00001 -0.00000 -0.00001 0.00019 D37 -0.00366 -0.00000 -0.00000 -0.00001 -0.00001 -0.00367 D38 -3.13637 -0.00000 -0.00001 -0.00000 -0.00001 -3.13638 D39 3.13126 0.00000 0.00001 0.00001 0.00002 3.13128 D40 -0.00145 0.00000 -0.00000 0.00002 0.00002 -0.00143 D41 0.00563 -0.00000 -0.00000 -0.00002 -0.00002 0.00561 D42 -3.12885 -0.00000 -0.00001 0.00001 -0.00000 -3.12886 D43 3.13834 -0.00000 0.00001 -0.00002 -0.00002 3.13833 D44 0.00386 -0.00000 -0.00000 0.00000 0.00000 0.00386 D45 0.00260 0.00000 -0.00000 0.00005 0.00004 0.00264 D46 -3.11225 -0.00000 -0.00002 -0.00000 -0.00002 -3.11228 D47 3.13711 0.00000 0.00001 0.00002 0.00002 3.13713 D48 0.02225 -0.00000 -0.00001 -0.00003 -0.00004 0.02221 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000293 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-4.703096D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5039 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3958 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3983 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5424 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0186 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0863 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5287 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0937 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0944 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0924 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0917 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0893 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3918 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0846 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3891 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0836 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3929 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3883 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0826 -DE/DX = 0.0 ! ! A1 A(2,1,8) 118.833 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.5935 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.5299 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.7942 -DE/DX = 0.0 ! ! A5 A(1,2,20) 111.036 -DE/DX = -0.0012 ! ! A6 A(1,2,21) 107.7371 -DE/DX = 0.0013 ! ! A7 A(3,2,20) 112.4009 -DE/DX = -0.0001 ! ! A8 A(3,2,21) 107.9617 -DE/DX = 0.0001 ! ! A9 A(20,2,21) 100.6419 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.8105 -DE/DX = 0.0 ! ! A11 A(2,3,18) 107.0889 -DE/DX = 0.0 ! ! A12 A(2,3,19) 106.0576 -DE/DX = 0.0 ! ! A13 A(4,3,18) 107.7866 -DE/DX = 0.0013 ! ! A14 A(4,3,19) 109.9908 -DE/DX = -0.0013 ! ! A15 A(18,3,19) 106.4548 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.4174 -DE/DX = 0.0 ! ! A17 A(3,4,6) 112.4571 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.1906 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.4285 -DE/DX = 0.0 ! ! A20 A(5,4,7) 108.1893 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.9983 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.9068 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.5195 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.5737 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.0373 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.746 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.2156 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.5598 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2448 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1934 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.3081 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0015 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.6891 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6527 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.7539 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.5757 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 111.9273 -DE/DX = 0.0008 ! ! D2 D(8,1,2,20) -118.3296 -DE/DX = -0.0005 ! ! D3 D(8,1,2,21) -9.0157 -DE/DX = -0.0004 ! ! D4 D(12,1,2,3) -65.6307 -DE/DX = 0.0008 ! ! D5 D(12,1,2,20) 64.1124 -DE/DX = -0.0005 ! ! D6 D(12,1,2,21) 173.4262 -DE/DX = -0.0004 ! ! D7 D(2,1,8,9) -176.8232 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 3.1681 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.8351 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.1736 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 176.8451 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -4.6895 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.72 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 177.7454 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 89.9998 -DE/DX = -0.0034 ! ! D16 D(1,2,3,18) -147.7368 -DE/DX = -0.0018 ! ! D17 D(1,2,3,19) -34.3547 -DE/DX = -0.0018 ! ! D18 D(20,2,3,4) -39.0817 -DE/DX = -0.0016 ! ! D19 D(20,2,3,18) 83.1816 -DE/DX = 0.0001 ! ! D20 D(20,2,3,19) -163.4362 -DE/DX = 0.0001 ! ! D21 D(21,2,3,4) -149.1781 -DE/DX = -0.0016 ! ! D22 D(21,2,3,18) -26.9147 -DE/DX = 0.0001 ! ! D23 D(21,2,3,19) 86.4675 -DE/DX = 0.0001 ! ! D24 D(2,3,4,5) -179.1702 -DE/DX = 0.0007 ! ! D25 D(2,3,4,6) -59.8731 -DE/DX = 0.0007 ! ! D26 D(2,3,4,7) 61.381 -DE/DX = 0.0007 ! ! D27 D(18,3,4,5) 58.9159 -DE/DX = -0.0003 ! ! D28 D(18,3,4,6) 178.213 -DE/DX = -0.0003 ! ! D29 D(18,3,4,7) -60.5328 -DE/DX = -0.0003 ! ! D30 D(19,3,4,5) -56.7585 -DE/DX = -0.0004 ! ! D31 D(19,3,4,6) 62.5386 -DE/DX = -0.0004 ! ! D32 D(19,3,4,7) -176.2072 -DE/DX = -0.0004 ! ! D33 D(1,8,9,10) -0.3776 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) -179.997 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.6311 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) 0.0117 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.2097 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.7006 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.4079 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) -0.083 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.3227 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.27 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.8138 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.2211 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) 0.1492 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.3189 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.7431 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 1.275 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01773490 RMS(Int)= 0.00824916 Iteration 2 RMS(Cart)= 0.00019698 RMS(Int)= 0.00824817 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00824817 Iteration 1 RMS(Cart)= 0.01153728 RMS(Int)= 0.00537357 Iteration 2 RMS(Cart)= 0.00751029 RMS(Int)= 0.00595256 Iteration 3 RMS(Cart)= 0.00489052 RMS(Int)= 0.00683805 Iteration 4 RMS(Cart)= 0.00318550 RMS(Int)= 0.00755868 Iteration 5 RMS(Cart)= 0.00207537 RMS(Int)= 0.00807254 Iteration 6 RMS(Cart)= 0.00135233 RMS(Int)= 0.00842264 Iteration 7 RMS(Cart)= 0.00088128 RMS(Int)= 0.00865644 Iteration 8 RMS(Cart)= 0.00057435 RMS(Int)= 0.00881102 Iteration 9 RMS(Cart)= 0.00037434 RMS(Int)= 0.00891265 Iteration 10 RMS(Cart)= 0.00024398 RMS(Int)= 0.00897925 Iteration 11 RMS(Cart)= 0.00015903 RMS(Int)= 0.00902281 Iteration 12 RMS(Cart)= 0.00010365 RMS(Int)= 0.00905127 Iteration 13 RMS(Cart)= 0.00006756 RMS(Int)= 0.00906984 Iteration 14 RMS(Cart)= 0.00004404 RMS(Int)= 0.00908196 Iteration 15 RMS(Cart)= 0.00002870 RMS(Int)= 0.00908986 Iteration 16 RMS(Cart)= 0.00001871 RMS(Int)= 0.00909502 Iteration 17 RMS(Cart)= 0.00001219 RMS(Int)= 0.00909838 Iteration 18 RMS(Cart)= 0.00000795 RMS(Int)= 0.00910057 Iteration 19 RMS(Cart)= 0.00000518 RMS(Int)= 0.00910200 Iteration 20 RMS(Cart)= 0.00000338 RMS(Int)= 0.00910293 Iteration 21 RMS(Cart)= 0.00000220 RMS(Int)= 0.00910353 Iteration 22 RMS(Cart)= 0.00000143 RMS(Int)= 0.00910393 Iteration 23 RMS(Cart)= 0.00000094 RMS(Int)= 0.00910419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017575 0.034781 -0.200147 2 6 0 0.217093 0.163848 1.284873 3 6 0 1.546778 -0.392008 1.834511 4 6 0 2.714880 0.571881 2.045524 5 1 0 3.571578 0.022699 2.442671 6 1 0 3.034473 1.049570 1.117061 7 1 0 2.455013 1.356215 2.755613 8 6 0 -0.945813 -0.856723 -0.674923 9 6 0 -1.121321 -1.058996 -2.040701 10 6 0 -0.337730 -0.363639 -2.952978 11 6 0 0.618501 0.537642 -2.491015 12 6 0 0.793492 0.736193 -1.128180 13 1 0 1.521110 1.459535 -0.782654 14 1 0 1.225509 1.092635 -3.196555 15 1 0 -0.474817 -0.514912 -4.016999 16 1 0 -1.874904 -1.755566 -2.388573 17 1 0 -1.565830 -1.399169 0.030591 18 1 0 1.335824 -0.817941 2.819634 19 1 0 1.814333 -1.230647 1.184142 20 35 0 -0.195827 2.012375 1.982928 21 1 0 -0.590356 -0.406746 1.735007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503911 0.000000 3 C 2.580783 1.542446 0.000000 4 C 3.550629 2.642730 1.529075 0.000000 5 H 4.428948 3.551478 2.154451 1.092365 0.000000 6 H 3.444780 2.958090 2.192286 1.091957 1.760735 7 H 4.052630 2.931399 2.174765 1.089466 1.767177 8 C 1.395818 2.496941 3.567384 4.779374 5.558741 9 C 2.425092 3.787629 4.751935 5.837245 6.579817 10 C 2.804114 4.306442 5.145116 5.931158 6.674202 11 C 2.421169 3.815518 4.520633 4.997615 5.772962 12 C 1.398311 2.546103 3.258499 3.713640 4.580154 13 H 2.151711 2.766575 3.205998 3.195560 4.083092 14 H 3.399504 4.686443 5.255379 5.474377 6.200781 15 H 3.887541 5.389740 6.192102 6.936099 7.641314 16 H 3.402356 4.642715 5.603716 6.792962 7.494486 17 H 2.148633 2.682361 3.735885 5.125375 5.850881 18 H 3.403526 2.137980 1.093795 2.105385 2.418135 19 H 2.597288 2.122720 1.094477 2.191362 2.498536 20 Br 2.953343 2.018623 2.973173 3.248254 4.285268 21 H 2.075896 1.086358 2.139500 3.461028 4.243455 6 7 8 9 10 6 H 0.000000 7 H 1.764839 0.000000 8 C 4.763176 5.313313 0.000000 9 C 5.629222 6.451979 1.391785 0.000000 10 C 5.471209 6.583716 2.408823 1.389167 0.000000 11 C 4.372323 5.618714 2.772998 2.403958 1.392873 12 C 3.187681 4.269535 2.401667 2.778832 2.412298 13 H 2.463180 3.660900 3.385612 3.861104 3.389624 14 H 4.677766 6.083540 3.856587 3.387201 2.150298 15 H 6.412589 7.612706 3.392365 2.149360 1.083429 16 H 6.652837 7.409049 2.146561 1.083564 2.149166 17 H 5.323489 5.584359 1.084629 2.145589 3.388544 18 H 3.044957 2.446147 4.173643 5.451469 6.027455 19 H 2.587012 3.093839 3.348784 4.364303 4.743294 20 Br 3.480166 2.838052 3.982258 5.145818 5.479849 21 H 3.955010 3.663870 2.477215 3.868245 4.694984 11 12 13 14 15 11 C 0.000000 12 C 1.388295 0.000000 13 H 2.140815 1.082608 0.000000 14 H 1.083634 2.142864 2.459454 0.000000 15 H 2.152171 3.393987 4.282891 2.479606 0.000000 16 H 3.389154 3.862356 4.944569 4.286915 2.480168 17 H 3.857594 3.386580 4.285179 4.941167 4.284297 18 H 5.527671 4.277229 4.265877 6.313240 7.078827 19 H 4.250134 3.202719 3.345347 4.993482 5.727509 20 Br 4.780600 3.505194 3.301810 5.449143 6.516451 21 H 4.495828 3.379229 3.778878 5.464963 5.754183 16 17 18 19 20 16 H 0.000000 17 H 2.464731 0.000000 18 H 6.189776 4.066471 0.000000 19 H 5.162394 3.575554 1.753320 0.000000 20 Br 6.010549 4.162591 3.325165 3.898204 0.000000 21 H 4.524742 2.200338 2.248481 2.600922 2.463589 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6003091 0.5464557 0.4949689 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 744.0105098199 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.11D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.010567 0.008805 0.012611 Rot= 0.999996 -0.000552 -0.002365 0.001623 Ang= -0.33 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82904480 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003332229 0.007752226 -0.001608652 2 6 -0.005672983 -0.010598717 -0.000141770 3 6 -0.001761451 0.004439096 0.010201905 4 6 0.003064716 -0.001653175 -0.007724080 5 1 0.000064735 -0.000045841 -0.000055800 6 1 0.000308591 0.000587639 -0.000078624 7 1 -0.000332763 -0.000573668 -0.000308720 8 6 -0.000065853 0.000135724 0.000001004 9 6 0.000105658 -0.000087870 0.000095795 10 6 0.000066376 0.000081986 0.000063480 11 6 0.000146029 0.000133014 -0.000176645 12 6 -0.000301003 -0.000104303 -0.000096892 13 1 0.000363613 0.000027124 0.000312449 14 1 -0.000010955 -0.000019686 -0.000039436 15 1 0.000002123 0.000002340 0.000013008 16 1 0.000020470 -0.000002037 0.000024095 17 1 -0.000064342 0.000012381 -0.000014228 18 1 -0.002240692 -0.001973651 -0.000801423 19 1 0.002580295 0.001745055 0.000061984 20 35 0.000026211 -0.000950986 -0.002824303 21 1 0.000368996 0.001093347 0.003096854 ------------------------------------------------------------------- Cartesian Forces: Max 0.010598717 RMS 0.002694922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007851702 RMS 0.001515156 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 17 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00133 0.00267 0.01334 0.01747 0.02136 Eigenvalues --- 0.02164 0.02198 0.02230 0.02261 0.02343 Eigenvalues --- 0.02636 0.02845 0.03681 0.04798 0.05143 Eigenvalues --- 0.05467 0.05675 0.08743 0.10225 0.11333 Eigenvalues --- 0.12333 0.13212 0.14987 0.15470 0.15878 Eigenvalues --- 0.15976 0.16017 0.16184 0.16541 0.17904 Eigenvalues --- 0.20872 0.22033 0.22290 0.22560 0.23326 Eigenvalues --- 0.24917 0.29304 0.30509 0.32152 0.33457 Eigenvalues --- 0.33997 0.34502 0.34606 0.35025 0.35121 Eigenvalues --- 0.35334 0.35461 0.35575 0.35590 0.35637 Eigenvalues --- 0.36071 0.42684 0.42807 0.46439 0.47288 Eigenvalues --- 0.481601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.24368921D-03 EMin= 1.32869994D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05482084 RMS(Int)= 0.00113798 Iteration 2 RMS(Cart)= 0.00149046 RMS(Int)= 0.00013864 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00013863 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013863 Iteration 1 RMS(Cart)= 0.00001306 RMS(Int)= 0.00000604 Iteration 2 RMS(Cart)= 0.00000850 RMS(Int)= 0.00000669 Iteration 3 RMS(Cart)= 0.00000554 RMS(Int)= 0.00000768 Iteration 4 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000849 Iteration 5 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000907 Iteration 6 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000946 Iteration 7 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84198 0.00025 0.00000 -0.00136 -0.00136 2.84062 R2 2.63771 -0.00016 0.00000 -0.00095 -0.00095 2.63676 R3 2.64243 -0.00001 0.00000 0.00079 0.00079 2.64321 R4 2.91480 0.00100 0.00000 0.00657 0.00657 2.92137 R5 3.81464 -0.00185 0.00000 0.00161 0.00161 3.81626 R6 2.05292 0.00043 0.00000 -0.00053 -0.00053 2.05239 R7 2.88953 0.00018 0.00000 -0.00024 -0.00024 2.88930 R8 2.06697 0.00048 0.00000 -0.00011 -0.00011 2.06686 R9 2.06826 -0.00074 0.00000 -0.00122 -0.00122 2.06705 R10 2.06427 0.00005 0.00000 0.00021 0.00021 2.06448 R11 2.06350 0.00041 0.00000 -0.00032 -0.00032 2.06318 R12 2.05879 -0.00054 0.00000 -0.00069 -0.00069 2.05811 R13 2.63009 -0.00004 0.00000 0.00034 0.00034 2.63044 R14 2.04965 0.00002 0.00000 -0.00003 -0.00003 2.04962 R15 2.62515 0.00017 0.00000 -0.00034 -0.00034 2.62481 R16 2.04764 -0.00002 0.00000 -0.00004 -0.00004 2.04760 R17 2.63215 -0.00003 0.00000 0.00067 0.00067 2.63282 R18 2.04738 -0.00001 0.00000 -0.00007 -0.00007 2.04731 R19 2.62350 0.00001 0.00000 -0.00082 -0.00082 2.62268 R20 2.04777 0.00001 0.00000 0.00003 0.00003 2.04780 R21 2.04583 0.00036 0.00000 0.00045 0.00045 2.04628 A1 2.07402 0.00068 0.00000 0.00408 0.00408 2.07810 A2 2.13967 -0.00084 0.00000 -0.00419 -0.00419 2.13547 A3 2.06874 0.00016 0.00000 0.00016 0.00016 2.06890 A4 2.02117 -0.00111 0.00000 -0.00246 -0.00288 2.01829 A5 1.97460 -0.00506 0.00000 -0.04075 -0.04071 1.93388 A6 1.83948 0.00507 0.00000 0.03823 0.03822 1.87771 A7 1.96397 0.00285 0.00000 0.00716 0.00663 1.97060 A8 1.87948 -0.00073 0.00000 0.00790 0.00755 1.88703 A9 1.75753 -0.00041 0.00000 -0.00382 -0.00342 1.75411 A10 2.07209 0.00047 0.00000 0.00644 0.00618 2.07826 A11 1.87026 -0.00186 0.00000 -0.00214 -0.00255 1.86771 A12 1.84952 0.00182 0.00000 0.00478 0.00458 1.85410 A13 1.84265 0.00432 0.00000 0.03210 0.03206 1.87471 A14 1.95873 -0.00464 0.00000 -0.03816 -0.03801 1.92072 A15 1.85871 -0.00012 0.00000 -0.00246 -0.00214 1.85657 A16 1.90961 0.00003 0.00000 -0.00117 -0.00117 1.90845 A17 1.96277 0.00084 0.00000 0.00146 0.00146 1.96423 A18 1.94073 -0.00090 0.00000 0.00084 0.00084 1.94157 A19 1.87499 -0.00022 0.00000 0.00100 0.00100 1.87599 A20 1.88814 0.00030 0.00000 0.00044 0.00044 1.88858 A21 1.88500 -0.00004 0.00000 -0.00259 -0.00259 1.88241 A22 2.11023 -0.00021 0.00000 -0.00020 -0.00020 2.11003 A23 2.08601 0.00014 0.00000 -0.00016 -0.00016 2.08585 A24 2.08695 0.00007 0.00000 0.00036 0.00036 2.08731 A25 2.09504 0.00009 0.00000 0.00012 0.00012 2.09516 A26 2.08998 -0.00006 0.00000 -0.00020 -0.00020 2.08978 A27 2.09814 -0.00003 0.00000 0.00009 0.00009 2.09823 A28 2.08671 0.00010 0.00000 0.00012 0.00012 2.08683 A29 2.09865 -0.00005 0.00000 0.00020 0.00020 2.09885 A30 2.09778 -0.00005 0.00000 -0.00031 -0.00031 2.09748 A31 2.09978 -0.00025 0.00000 -0.00038 -0.00038 2.09940 A32 2.09442 0.00008 0.00000 -0.00003 -0.00003 2.09439 A33 2.08897 0.00017 0.00000 0.00042 0.00042 2.08939 A34 2.10578 0.00012 0.00000 0.00020 0.00020 2.10598 A35 2.09010 -0.00026 0.00000 0.00011 0.00011 2.09021 A36 2.08700 0.00015 0.00000 -0.00024 -0.00024 2.08676 D1 1.92846 0.00147 0.00000 0.08117 0.08104 2.00950 D2 -2.05057 -0.00061 0.00000 0.04723 0.04767 -2.00289 D3 -0.14659 -0.00054 0.00000 0.04578 0.04547 -0.10112 D4 -1.17050 0.00152 0.00000 0.07995 0.07981 -1.09069 D5 1.13366 -0.00056 0.00000 0.04600 0.04645 1.18011 D6 3.03764 -0.00049 0.00000 0.04455 0.04424 3.08188 D7 -3.08613 0.00010 0.00000 -0.00256 -0.00256 -3.08869 D8 0.05531 0.00007 0.00000 -0.00283 -0.00283 0.05248 D9 0.01458 0.00003 0.00000 -0.00149 -0.00149 0.01309 D10 -3.12717 0.00000 0.00000 -0.00177 -0.00177 -3.12893 D11 3.08648 -0.00004 0.00000 0.00266 0.00266 3.08915 D12 -0.08183 0.00009 0.00000 0.00601 0.00601 -0.07582 D13 -0.01260 -0.00001 0.00000 0.00135 0.00135 -0.01125 D14 3.10228 0.00012 0.00000 0.00470 0.00470 3.10697 D15 1.67551 -0.00785 0.00000 0.00000 -0.00000 1.67551 D16 -2.52520 -0.00334 0.00000 0.04487 0.04481 -2.48039 D17 -0.54565 -0.00346 0.00000 0.04332 0.04334 -0.50231 D18 -0.63359 -0.00212 0.00000 0.05600 0.05611 -0.57748 D19 1.44889 0.00240 0.00000 0.10088 0.10092 1.54981 D20 -2.85475 0.00228 0.00000 0.09932 0.09945 -2.75530 D21 -2.55473 -0.00262 0.00000 0.05262 0.05263 -2.50210 D22 -0.47226 0.00189 0.00000 0.09750 0.09744 -0.37482 D23 1.50729 0.00177 0.00000 0.09594 0.09597 1.60326 D24 3.13501 0.00080 0.00000 0.02870 0.02873 -3.11944 D25 -1.06607 0.00108 0.00000 0.03010 0.03013 -1.03594 D26 1.05039 0.00097 0.00000 0.02839 0.02842 1.07881 D27 1.03833 -0.00050 0.00000 0.00184 0.00163 1.03996 D28 3.12044 -0.00023 0.00000 0.00324 0.00303 3.12346 D29 -1.04629 -0.00034 0.00000 0.00152 0.00131 -1.04497 D30 -0.97956 -0.00056 0.00000 0.00521 0.00539 -0.97418 D31 1.10254 -0.00028 0.00000 0.00661 0.00679 1.10933 D32 -3.06419 -0.00039 0.00000 0.00490 0.00507 -3.05911 D33 -0.00657 -0.00004 0.00000 0.00052 0.00052 -0.00606 D34 -3.14155 -0.00002 0.00000 -0.00046 -0.00046 3.14117 D35 3.13517 -0.00002 0.00000 0.00079 0.00079 3.13596 D36 0.00019 -0.00000 0.00000 -0.00019 -0.00019 0.00000 D37 -0.00367 0.00003 0.00000 0.00062 0.00062 -0.00305 D38 -3.13638 0.00000 0.00000 -0.00111 -0.00111 -3.13749 D39 3.13128 0.00001 0.00000 0.00160 0.00160 3.13288 D40 -0.00143 -0.00001 0.00000 -0.00013 -0.00013 -0.00156 D41 0.00561 -0.00001 0.00000 -0.00076 -0.00076 0.00485 D42 -3.12886 -0.00005 0.00000 -0.00219 -0.00219 -3.13104 D43 3.13833 0.00002 0.00000 0.00098 0.00098 3.13930 D44 0.00386 -0.00002 0.00000 -0.00045 -0.00045 0.00341 D45 0.00264 -0.00001 0.00000 -0.00024 -0.00024 0.00240 D46 -3.11228 -0.00013 0.00000 -0.00359 -0.00359 -3.11586 D47 3.13713 0.00003 0.00000 0.00118 0.00118 3.13831 D48 0.02221 -0.00009 0.00000 -0.00217 -0.00217 0.02005 Item Value Threshold Converged? Maximum Force 0.002988 0.000450 NO RMS Force 0.000784 0.000300 NO Maximum Displacement 0.167791 0.001800 NO RMS Displacement 0.054961 0.001200 NO Predicted change in Energy=-6.698784D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012806 0.007334 -0.192393 2 6 0 0.211813 0.124434 1.292961 3 6 0 1.568825 -0.387089 1.828448 4 6 0 2.704453 0.612316 2.050312 5 1 0 3.589861 0.080771 2.406701 6 1 0 2.983781 1.138361 1.135296 7 1 0 2.433046 1.359063 2.795196 8 6 0 -0.981883 -0.842083 -0.678172 9 6 0 -1.157944 -1.027475 -2.046457 10 6 0 -0.342728 -0.357369 -2.949602 11 6 0 0.646779 0.501685 -2.476329 12 6 0 0.821858 0.683315 -1.111588 13 1 0 1.578540 1.371987 -0.757019 14 1 0 1.280284 1.035547 -3.174871 15 1 0 -0.479237 -0.496201 -4.015352 16 1 0 -1.936091 -1.691855 -2.403048 17 1 0 -1.626002 -1.364966 0.020464 18 1 0 1.371011 -0.875789 2.786726 19 1 0 1.891353 -1.174749 1.141396 20 35 0 -0.233233 1.987883 1.931534 21 1 0 -0.577731 -0.444091 1.775624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503194 0.000000 3 C 2.580806 1.545924 0.000000 4 C 3.555375 2.650446 1.528949 0.000000 5 H 4.422217 3.557180 2.153569 1.092474 0.000000 6 H 3.445094 2.955793 2.193071 1.091789 1.761335 7 H 4.075588 2.952100 2.174978 1.089103 1.767252 8 C 1.395312 2.498885 3.605034 4.811338 5.591864 9 C 2.424673 3.788778 4.781239 5.864345 6.603066 10 C 2.803857 4.305692 5.146326 5.935044 6.659370 11 C 2.421295 3.813012 4.491235 4.973605 5.716895 12 C 1.398727 2.542904 3.216759 3.680600 4.516997 13 H 2.152348 2.761657 3.127152 3.118636 3.965069 14 H 3.399838 4.683297 5.209640 5.432304 6.115529 15 H 3.887244 5.388963 6.193259 6.939522 7.624514 16 H 3.401828 4.644661 5.647336 6.832003 7.537376 17 H 2.148071 2.686098 3.798943 5.175207 5.915193 18 H 3.391132 2.139046 1.093734 2.129513 2.445960 19 H 2.589450 2.128779 1.093834 2.163530 2.462165 20 Br 2.914477 2.019476 2.983040 3.245965 4.298710 21 H 2.103713 1.086077 2.147962 3.458928 4.247654 6 7 8 9 10 6 H 0.000000 7 H 1.762750 0.000000 8 C 4.789292 5.345191 0.000000 9 C 5.654050 6.483238 1.391967 0.000000 10 C 5.476245 6.607100 2.408912 1.388988 0.000000 11 C 4.348652 5.631592 2.773377 2.404193 1.393228 12 C 3.151106 4.279664 2.401702 2.778561 2.411966 13 H 2.368573 3.653571 3.385866 3.861142 3.389596 14 H 4.635732 6.088943 3.856993 3.387378 2.150611 15 H 6.418213 7.635899 3.392500 2.149289 1.083389 16 H 6.688433 7.444407 2.146584 1.083545 2.149041 17 H 5.362797 5.620974 1.084614 2.145959 3.388707 18 H 3.063503 2.474379 4.188408 5.456948 6.009253 19 H 2.558108 3.073872 3.417159 4.413876 4.732387 20 Br 3.421236 2.872346 3.921702 5.076602 5.416427 21 H 3.949499 3.654541 2.518501 3.909640 4.731860 11 12 13 14 15 11 C 0.000000 12 C 1.387862 0.000000 13 H 2.140475 1.082846 0.000000 14 H 1.083650 2.142745 2.459300 0.000000 15 H 2.152273 3.393516 4.282675 2.479631 0.000000 16 H 3.389425 3.862070 4.944610 4.287131 2.480229 17 H 3.857965 3.386594 4.285380 4.941571 4.284581 18 H 5.488324 4.234292 4.201630 6.261156 7.059445 19 H 4.177001 3.110010 3.191817 4.887635 5.715958 20 Br 4.734180 3.475012 3.300025 5.410457 6.449546 21 H 4.524712 3.400866 3.789713 5.490805 5.792047 16 17 18 19 20 16 H 0.000000 17 H 2.465040 0.000000 18 H 6.207789 4.107747 0.000000 19 H 5.242118 3.696546 1.751355 0.000000 20 Br 5.935385 4.102876 3.391985 3.891069 0.000000 21 H 4.567642 2.242201 2.237473 2.651882 2.461196 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5843851 0.5575105 0.5009314 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 745.9263087466 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.04D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.017721 -0.025402 -0.027530 Rot= 0.999994 0.001586 0.002434 -0.001613 Ang= 0.38 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82973774 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001776109 0.003947744 -0.000722374 2 6 -0.001691911 -0.006054705 -0.001067408 3 6 -0.001377521 0.002452187 0.005654640 4 6 0.001353779 -0.000454878 -0.003958486 5 1 -0.000020467 -0.000004246 -0.000000242 6 1 -0.000058688 0.000048877 -0.000037799 7 1 -0.000045585 0.000012632 0.000026736 8 6 -0.000130815 -0.000014847 -0.000004860 9 6 -0.000058694 -0.000000939 0.000047010 10 6 0.000093007 0.000076193 0.000044024 11 6 -0.000041711 -0.000062360 -0.000128040 12 6 -0.000010912 -0.000073264 0.000202808 13 1 0.000072232 -0.000063841 0.000055977 14 1 -0.000028350 0.000007713 0.000009346 15 1 -0.000020097 -0.000008177 -0.000010797 16 1 0.000017485 -0.000012614 -0.000021075 17 1 0.000003844 0.000002429 -0.000011707 18 1 -0.000176871 -0.000172188 -0.000121416 19 1 0.000149801 0.000195938 -0.000064078 20 35 0.000145878 0.000043528 -0.000116360 21 1 0.000049491 0.000134819 0.000224102 ------------------------------------------------------------------- Cartesian Forces: Max 0.006054705 RMS 0.001367998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003744455 RMS 0.000626532 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 17 out of 61 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= -6.93D-04 DEPred=-6.70D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-01 DXNew= 1.4733D+00 8.4124D-01 Trust test= 1.03D+00 RLast= 2.80D-01 DXMaxT set to 8.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00131 0.00266 0.01286 0.01749 0.02136 Eigenvalues --- 0.02164 0.02198 0.02229 0.02261 0.02343 Eigenvalues --- 0.02637 0.02845 0.03677 0.04781 0.05145 Eigenvalues --- 0.05436 0.05666 0.08778 0.10310 0.11301 Eigenvalues --- 0.12340 0.13204 0.14996 0.15478 0.15879 Eigenvalues --- 0.15976 0.16017 0.16180 0.16532 0.17933 Eigenvalues --- 0.20848 0.22031 0.22294 0.22638 0.23359 Eigenvalues --- 0.24891 0.29322 0.30652 0.32147 0.33459 Eigenvalues --- 0.33996 0.34497 0.34605 0.35034 0.35121 Eigenvalues --- 0.35370 0.35464 0.35575 0.35590 0.35640 Eigenvalues --- 0.36077 0.42685 0.42804 0.46439 0.47288 Eigenvalues --- 0.481651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.67110054D-05 EMin= 1.31179848D-03 Quartic linear search produced a step of 0.13718. Iteration 1 RMS(Cart)= 0.05263472 RMS(Int)= 0.00069193 Iteration 2 RMS(Cart)= 0.00116396 RMS(Int)= 0.00002365 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00002365 Iteration 1 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000212 Iteration 4 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84062 0.00002 -0.00019 -0.00127 -0.00146 2.83916 R2 2.63676 0.00009 -0.00013 0.00061 0.00048 2.63724 R3 2.64321 -0.00018 0.00011 -0.00023 -0.00012 2.64309 R4 2.92137 -0.00032 0.00090 -0.00255 -0.00164 2.91973 R5 3.81626 -0.00003 0.00022 0.00779 0.00801 3.82427 R6 2.05239 -0.00001 -0.00007 -0.00041 -0.00048 2.05191 R7 2.88930 0.00008 -0.00003 0.00112 0.00108 2.89038 R8 2.06686 0.00000 -0.00002 -0.00028 -0.00030 2.06656 R9 2.06705 -0.00006 -0.00017 0.00025 0.00008 2.06713 R10 2.06448 -0.00001 0.00003 -0.00003 -0.00000 2.06448 R11 2.06318 0.00004 -0.00004 -0.00051 -0.00055 2.06263 R12 2.05811 0.00004 -0.00009 0.00013 0.00004 2.05815 R13 2.63044 -0.00003 0.00005 -0.00027 -0.00023 2.63021 R14 2.04962 -0.00001 -0.00000 -0.00020 -0.00020 2.04942 R15 2.62481 0.00004 -0.00005 0.00015 0.00010 2.62491 R16 2.04760 0.00000 -0.00001 0.00000 -0.00000 2.04760 R17 2.63282 -0.00006 0.00009 -0.00029 -0.00020 2.63262 R18 2.04731 0.00001 -0.00001 0.00008 0.00007 2.04738 R19 2.62268 0.00009 -0.00011 0.00030 0.00019 2.62286 R20 2.04780 -0.00002 0.00000 -0.00009 -0.00008 2.04772 R21 2.04628 0.00003 0.00006 -0.00040 -0.00034 2.04595 A1 2.07810 0.00006 0.00056 0.00054 0.00109 2.07919 A2 2.13547 -0.00014 -0.00058 -0.00027 -0.00085 2.13462 A3 2.06890 0.00008 0.00002 -0.00005 -0.00003 2.06887 A4 2.01829 -0.00001 -0.00039 0.00757 0.00709 2.02538 A5 1.93388 -0.00131 -0.00559 -0.00382 -0.00939 1.92450 A6 1.87771 0.00154 0.00524 -0.00052 0.00468 1.88238 A7 1.97060 -0.00028 0.00091 -0.00396 -0.00311 1.96749 A8 1.88703 0.00022 0.00104 0.00178 0.00271 1.88974 A9 1.75411 0.00003 -0.00047 -0.00204 -0.00243 1.75168 A10 2.07826 -0.00047 0.00085 0.00119 0.00200 2.08026 A11 1.86771 -0.00001 -0.00035 -0.00001 -0.00042 1.86729 A12 1.85410 0.00028 0.00063 -0.00072 -0.00012 1.85397 A13 1.87471 0.00163 0.00440 -0.00113 0.00326 1.87797 A14 1.92072 -0.00131 -0.00521 0.00040 -0.00479 1.91594 A15 1.85657 -0.00007 -0.00029 0.00020 -0.00005 1.85653 A16 1.90845 0.00001 -0.00016 -0.00050 -0.00066 1.90779 A17 1.96423 -0.00004 0.00020 0.00077 0.00097 1.96520 A18 1.94157 -0.00005 0.00012 -0.00025 -0.00013 1.94143 A19 1.87599 0.00004 0.00014 0.00015 0.00029 1.87628 A20 1.88858 0.00003 0.00006 -0.00005 0.00001 1.88859 A21 1.88241 0.00002 -0.00036 -0.00013 -0.00049 1.88193 A22 2.11003 -0.00005 -0.00003 0.00024 0.00022 2.11024 A23 2.08585 0.00003 -0.00002 -0.00045 -0.00047 2.08538 A24 2.08731 0.00002 0.00005 0.00021 0.00026 2.08756 A25 2.09516 -0.00002 0.00002 -0.00038 -0.00036 2.09480 A26 2.08978 0.00003 -0.00003 0.00065 0.00062 2.09040 A27 2.09823 -0.00001 0.00001 -0.00027 -0.00025 2.09798 A28 2.08683 0.00003 0.00002 0.00029 0.00031 2.08714 A29 2.09885 -0.00004 0.00003 -0.00043 -0.00040 2.09845 A30 2.09748 0.00000 -0.00004 0.00014 0.00010 2.09758 A31 2.09940 -0.00001 -0.00005 0.00009 0.00004 2.09943 A32 2.09439 0.00000 -0.00000 -0.00000 -0.00001 2.09438 A33 2.08939 0.00001 0.00006 -0.00009 -0.00003 2.08936 A34 2.10598 -0.00003 0.00003 -0.00019 -0.00016 2.10582 A35 2.09021 -0.00003 0.00001 0.00100 0.00101 2.09122 A36 2.08676 0.00006 -0.00003 -0.00078 -0.00082 2.08594 D1 2.00950 0.00113 0.01112 0.07237 0.08349 2.09298 D2 -2.00289 -0.00052 0.00654 0.06992 0.07652 -1.92637 D3 -0.10112 -0.00031 0.00624 0.06550 0.07168 -0.02944 D4 -1.09069 0.00113 0.01095 0.06619 0.07713 -1.01356 D5 1.18011 -0.00052 0.00637 0.06373 0.07017 1.25027 D6 3.08188 -0.00031 0.00607 0.05931 0.06532 -3.13598 D7 -3.08869 -0.00002 -0.00035 -0.00652 -0.00688 -3.09557 D8 0.05248 -0.00001 -0.00039 -0.00668 -0.00707 0.04540 D9 0.01309 -0.00002 -0.00020 -0.00058 -0.00079 0.01230 D10 -3.12893 -0.00001 -0.00024 -0.00074 -0.00098 -3.12992 D11 3.08915 0.00002 0.00037 0.00658 0.00694 3.09609 D12 -0.07582 0.00005 0.00082 0.00792 0.00874 -0.06708 D13 -0.01125 0.00002 0.00019 0.00041 0.00060 -0.01065 D14 3.10697 0.00005 0.00064 0.00175 0.00240 3.10937 D15 1.67551 -0.00374 -0.00000 0.00000 -0.00000 1.67551 D16 -2.48039 -0.00190 0.00615 -0.00068 0.00545 -2.47494 D17 -0.50231 -0.00186 0.00595 -0.00079 0.00515 -0.49716 D18 -0.57748 -0.00157 0.00770 0.00228 0.00999 -0.56749 D19 1.54981 0.00028 0.01384 0.00160 0.01544 1.56525 D20 -2.75530 0.00032 0.01364 0.00149 0.01514 -2.74016 D21 -2.50210 -0.00159 0.00722 0.00570 0.01293 -2.48917 D22 -0.37482 0.00026 0.01337 0.00502 0.01838 -0.35643 D23 1.60326 0.00030 0.01317 0.00491 0.01808 1.62135 D24 -3.11944 0.00073 0.00394 -0.00235 0.00159 -3.11785 D25 -1.03594 0.00077 0.00413 -0.00201 0.00213 -1.03381 D26 1.07881 0.00073 0.00390 -0.00182 0.00208 1.08089 D27 1.03996 -0.00030 0.00022 -0.00224 -0.00205 1.03792 D28 3.12346 -0.00026 0.00042 -0.00190 -0.00151 3.12195 D29 -1.04497 -0.00030 0.00018 -0.00170 -0.00155 -1.04653 D30 -0.97418 -0.00043 0.00074 -0.00206 -0.00129 -0.97547 D31 1.10933 -0.00039 0.00093 -0.00171 -0.00076 1.10857 D32 -3.05911 -0.00043 0.00070 -0.00152 -0.00080 -3.05991 D33 -0.00606 0.00001 0.00007 0.00021 0.00028 -0.00578 D34 3.14117 -0.00000 -0.00006 -0.00141 -0.00148 3.13969 D35 3.13596 -0.00000 0.00011 0.00037 0.00047 3.13644 D36 0.00000 -0.00001 -0.00003 -0.00126 -0.00128 -0.00128 D37 -0.00305 0.00001 0.00008 0.00035 0.00043 -0.00262 D38 -3.13749 0.00000 -0.00015 -0.00056 -0.00072 -3.13821 D39 3.13288 0.00002 0.00022 0.00198 0.00220 3.13508 D40 -0.00156 0.00001 -0.00002 0.00107 0.00105 -0.00051 D41 0.00485 -0.00001 -0.00010 -0.00052 -0.00062 0.00423 D42 -3.13104 -0.00001 -0.00030 -0.00020 -0.00050 -3.13154 D43 3.13930 -0.00000 0.00013 0.00039 0.00052 3.13983 D44 0.00341 0.00000 -0.00006 0.00071 0.00065 0.00406 D45 0.00240 -0.00001 -0.00003 0.00014 0.00010 0.00250 D46 -3.11586 -0.00003 -0.00049 -0.00123 -0.00172 -3.11758 D47 3.13831 -0.00001 0.00016 -0.00018 -0.00002 3.13829 D48 0.02005 -0.00004 -0.00030 -0.00154 -0.00184 0.01821 Item Value Threshold Converged? Maximum Force 0.000504 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.177968 0.001800 NO RMS Displacement 0.052633 0.001200 NO Predicted change in Energy=-3.308361D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019455 -0.020147 -0.193329 2 6 0 0.221306 0.084230 1.291808 3 6 0 1.595091 -0.381133 1.824109 4 6 0 2.694031 0.656220 2.060053 5 1 0 3.597496 0.151967 2.410735 6 1 0 2.955096 1.204365 1.153000 7 1 0 2.395264 1.382812 2.814370 8 6 0 -1.011929 -0.822069 -0.684016 9 6 0 -1.198301 -0.988756 -2.053220 10 6 0 -0.356100 -0.347271 -2.952458 11 6 0 0.670830 0.463765 -2.474515 12 6 0 0.855920 0.626953 -1.108665 13 1 0 1.643799 1.277810 -0.751172 14 1 0 1.325952 0.974801 -3.170114 15 1 0 -0.500040 -0.472137 -4.018995 16 1 0 -2.003995 -1.617069 -2.413976 17 1 0 -1.676408 -1.322240 0.012009 18 1 0 1.413384 -0.892169 2.773704 19 1 0 1.950617 -1.144694 1.126155 20 35 0 -0.282312 1.934223 1.939353 21 1 0 -0.549598 -0.508435 1.774992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502421 0.000000 3 C 2.585149 1.545054 0.000000 4 C 3.562100 2.651743 1.529522 0.000000 5 H 4.428673 3.557421 2.153590 1.092474 0.000000 6 H 3.453986 2.957630 2.194038 1.091496 1.761283 7 H 4.081545 2.954759 2.175407 1.089124 1.767276 8 C 1.395566 2.499225 3.644402 4.842457 5.636757 9 C 2.424939 3.788905 4.817253 5.897051 6.650400 10 C 2.803720 4.305042 5.159834 5.952777 6.681616 11 C 2.421213 3.811995 4.477307 4.969173 5.703355 12 C 1.398661 2.541565 3.188067 3.663370 4.486427 13 H 2.152760 2.760777 3.063745 3.064693 3.883569 14 H 3.399722 4.682105 5.182013 5.415513 6.081353 15 H 3.887145 5.388369 6.208037 6.959174 7.649885 16 H 3.402321 4.645344 5.695816 6.874316 7.601580 17 H 2.147921 2.686515 3.856436 5.216275 5.978398 18 H 3.392159 2.137854 1.093575 2.132338 2.447920 19 H 2.595193 2.127959 1.093876 2.160584 2.458391 20 Br 2.908429 2.023715 2.983085 3.241369 4.295526 21 H 2.106307 1.085823 2.149026 3.458151 4.247198 6 7 8 9 10 6 H 0.000000 7 H 1.762216 0.000000 8 C 4.818542 5.358093 0.000000 9 C 5.686856 6.498575 1.391848 0.000000 10 C 5.497852 6.619629 2.408604 1.389041 0.000000 11 C 4.350313 5.638317 2.773253 2.404362 1.393124 12 C 3.139279 4.281484 2.401843 2.778943 2.411986 13 H 2.313172 3.645382 3.386280 3.861371 3.389122 14 H 4.625595 6.092943 3.856827 3.387456 2.150475 15 H 6.441907 7.649738 3.392134 2.149124 1.083426 16 H 6.728773 7.462464 2.146854 1.083543 2.148932 17 H 5.397817 5.634629 1.084507 2.145919 3.388487 18 H 3.065781 2.478161 4.224084 5.489028 6.018049 19 H 2.554951 3.071818 3.486758 4.477547 4.753094 20 Br 3.410550 2.870386 3.874474 5.032245 5.398192 21 H 3.950119 3.650936 2.521673 3.912382 4.734152 11 12 13 14 15 11 C 0.000000 12 C 1.387960 0.000000 13 H 2.139918 1.082668 0.000000 14 H 1.083605 2.142779 2.458480 0.000000 15 H 2.152271 3.393619 4.282176 2.479612 0.000000 16 H 3.389428 3.862458 4.944861 4.286966 2.479685 17 H 3.857738 3.386436 4.285614 4.941303 4.284333 18 H 5.471174 4.206101 4.145679 6.230746 7.069539 19 H 4.146060 3.054753 3.080100 4.831190 5.738521 20 Br 4.748995 3.506415 3.373382 5.441844 6.429611 21 H 4.526911 3.402949 3.792514 5.492882 5.794313 16 17 18 19 20 16 H 0.000000 17 H 2.465693 0.000000 18 H 6.254277 4.166382 0.000000 19 H 5.328660 3.798442 1.751230 0.000000 20 Br 5.875997 4.032705 3.400003 3.889344 0.000000 21 H 4.570754 2.245014 2.235616 2.660243 2.462729 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5783153 0.5621233 0.5002649 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.0885784019 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.95D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.015777 -0.037662 -0.004898 Rot= 0.999977 -0.003519 0.000764 -0.005709 Ang= -0.77 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82978231 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001370982 0.003223852 -0.000399174 2 6 -0.001263723 -0.004704969 -0.001058776 3 6 -0.001068167 0.001996872 0.004619098 4 6 0.001055393 -0.000486913 -0.003215262 5 1 -0.000008287 -0.000011387 0.000006505 6 1 -0.000076607 0.000083660 -0.000065199 7 1 0.000020717 0.000032968 0.000002524 8 6 -0.000019008 -0.000032495 -0.000098794 9 6 -0.000013627 0.000015830 0.000151729 10 6 0.000051403 0.000043965 -0.000046671 11 6 -0.000036029 0.000030872 -0.000037729 12 6 -0.000079317 -0.000079436 -0.000015976 13 1 0.000099544 -0.000065103 0.000041289 14 1 0.000006362 -0.000002313 -0.000006886 15 1 0.000016612 0.000010459 0.000001967 16 1 0.000001060 0.000001659 0.000018531 17 1 -0.000011763 -0.000027823 0.000027736 18 1 0.000046474 0.000009172 -0.000012886 19 1 -0.000031281 -0.000049586 0.000019317 20 35 -0.000004880 0.000004710 0.000069806 21 1 -0.000055858 0.000006007 -0.000001149 ------------------------------------------------------------------- Cartesian Forces: Max 0.004704969 RMS 0.001095081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003061354 RMS 0.000509003 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 17 out of 61 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= -4.46D-05 DEPred=-3.31D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 1.4733D+00 5.6228D-01 Trust test= 1.35D+00 RLast= 1.87D-01 DXMaxT set to 8.76D-01 ITU= 1 1 0 Eigenvalues --- 0.00079 0.00255 0.01400 0.01757 0.02142 Eigenvalues --- 0.02162 0.02198 0.02227 0.02262 0.02352 Eigenvalues --- 0.02637 0.02845 0.03666 0.04773 0.05246 Eigenvalues --- 0.05420 0.05680 0.08810 0.10382 0.11523 Eigenvalues --- 0.12328 0.13209 0.15096 0.15487 0.15883 Eigenvalues --- 0.15977 0.16018 0.16191 0.16567 0.18105 Eigenvalues --- 0.20817 0.22026 0.22294 0.22681 0.23435 Eigenvalues --- 0.24813 0.29377 0.30576 0.32103 0.33380 Eigenvalues --- 0.33994 0.34517 0.34604 0.35035 0.35118 Eigenvalues --- 0.35346 0.35462 0.35575 0.35590 0.35645 Eigenvalues --- 0.36028 0.42693 0.42798 0.46442 0.47287 Eigenvalues --- 0.482241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.48560250D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.88494 -0.88494 Iteration 1 RMS(Cart)= 0.04717866 RMS(Int)= 0.00055882 Iteration 2 RMS(Cart)= 0.00092215 RMS(Int)= 0.00001067 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00001067 Iteration 1 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000173 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83916 -0.00004 -0.00129 0.00035 -0.00094 2.83823 R2 2.63724 -0.00000 0.00042 -0.00005 0.00038 2.63762 R3 2.64309 -0.00004 -0.00011 -0.00006 -0.00017 2.64292 R4 2.91973 -0.00006 -0.00146 0.00016 -0.00129 2.91844 R5 3.82427 0.00003 0.00709 -0.00151 0.00557 3.82984 R6 2.05191 0.00004 -0.00043 0.00026 -0.00016 2.05175 R7 2.89038 -0.00005 0.00096 -0.00038 0.00058 2.89096 R8 2.06656 -0.00002 -0.00027 0.00005 -0.00022 2.06634 R9 2.06713 0.00001 0.00007 0.00002 0.00009 2.06721 R10 2.06448 -0.00000 -0.00000 0.00003 0.00003 2.06450 R11 2.06263 0.00008 -0.00049 0.00031 -0.00018 2.06245 R12 2.05815 0.00002 0.00004 -0.00005 -0.00001 2.05814 R13 2.63021 -0.00010 -0.00020 -0.00036 -0.00056 2.62965 R14 2.04942 0.00004 -0.00018 0.00017 -0.00001 2.04941 R15 2.62491 0.00009 0.00009 0.00029 0.00038 2.62529 R16 2.04760 -0.00001 -0.00000 -0.00003 -0.00003 2.04757 R17 2.63262 -0.00004 -0.00017 -0.00014 -0.00032 2.63230 R18 2.04738 -0.00001 0.00006 -0.00004 0.00002 2.04740 R19 2.62286 0.00001 0.00016 0.00007 0.00023 2.62310 R20 2.04772 0.00001 -0.00007 0.00005 -0.00002 2.04770 R21 2.04595 0.00005 -0.00030 0.00014 -0.00016 2.04579 A1 2.07919 -0.00002 0.00096 -0.00036 0.00059 2.07978 A2 2.13462 0.00000 -0.00076 0.00059 -0.00018 2.13444 A3 2.06887 0.00001 -0.00003 -0.00022 -0.00025 2.06861 A4 2.02538 -0.00023 0.00627 -0.00105 0.00519 2.03057 A5 1.92450 -0.00091 -0.00831 0.00322 -0.00506 1.91944 A6 1.88238 0.00121 0.00414 -0.00277 0.00131 1.88369 A7 1.96749 -0.00013 -0.00275 0.00104 -0.00169 1.96581 A8 1.88974 0.00028 0.00240 -0.00041 0.00193 1.89167 A9 1.75168 -0.00007 -0.00215 -0.00028 -0.00242 1.74926 A10 2.08026 -0.00028 0.00177 -0.00059 0.00117 2.08143 A11 1.86729 0.00011 -0.00037 0.00064 0.00026 1.86755 A12 1.85397 0.00010 -0.00011 0.00022 0.00011 1.85408 A13 1.87797 0.00117 0.00289 -0.00295 -0.00007 1.87790 A14 1.91594 -0.00100 -0.00424 0.00310 -0.00112 1.91481 A15 1.85653 -0.00007 -0.00004 -0.00045 -0.00048 1.85604 A16 1.90779 -0.00000 -0.00058 0.00018 -0.00041 1.90738 A17 1.96520 -0.00007 0.00086 0.00011 0.00097 1.96617 A18 1.94143 0.00005 -0.00012 -0.00002 -0.00014 1.94130 A19 1.87628 0.00006 0.00025 0.00038 0.00064 1.87691 A20 1.88859 -0.00001 0.00001 -0.00001 -0.00000 1.88859 A21 1.88193 -0.00002 -0.00043 -0.00064 -0.00107 1.88086 A22 2.11024 -0.00002 0.00019 0.00002 0.00021 2.11046 A23 2.08538 0.00001 -0.00042 -0.00004 -0.00046 2.08492 A24 2.08756 0.00002 0.00023 0.00002 0.00025 2.08781 A25 2.09480 0.00003 -0.00032 0.00023 -0.00009 2.09472 A26 2.09040 -0.00003 0.00055 -0.00030 0.00024 2.09064 A27 2.09798 0.00000 -0.00022 0.00007 -0.00015 2.09782 A28 2.08714 -0.00001 0.00027 -0.00018 0.00009 2.08723 A29 2.09845 0.00002 -0.00035 0.00027 -0.00008 2.09837 A30 2.09758 -0.00001 0.00009 -0.00009 -0.00000 2.09758 A31 2.09943 -0.00003 0.00003 -0.00016 -0.00013 2.09930 A32 2.09438 0.00001 -0.00001 0.00009 0.00008 2.09445 A33 2.08936 0.00002 -0.00003 0.00008 0.00006 2.08942 A34 2.10582 0.00003 -0.00014 0.00033 0.00019 2.10601 A35 2.09122 -0.00004 0.00090 -0.00010 0.00079 2.09201 A36 2.08594 0.00001 -0.00072 -0.00020 -0.00092 2.08502 D1 2.09298 0.00085 0.07388 -0.00026 0.07363 2.16661 D2 -1.92637 -0.00039 0.06772 0.00333 0.07105 -1.85533 D3 -0.02944 -0.00029 0.06343 0.00313 0.06654 0.03710 D4 -1.01356 0.00086 0.06826 -0.00070 0.06757 -0.94599 D5 1.25027 -0.00039 0.06209 0.00289 0.06498 1.31526 D6 -3.13598 -0.00029 0.05781 0.00269 0.06048 -3.07550 D7 -3.09557 -0.00003 -0.00609 -0.00174 -0.00783 -3.10340 D8 0.04540 -0.00001 -0.00626 -0.00142 -0.00768 0.03772 D9 0.01230 -0.00004 -0.00070 -0.00130 -0.00200 0.01030 D10 -3.12992 -0.00002 -0.00087 -0.00098 -0.00185 -3.13176 D11 3.09609 0.00003 0.00614 0.00184 0.00798 3.10406 D12 -0.06708 0.00006 0.00774 0.00349 0.01122 -0.05585 D13 -0.01065 0.00004 0.00053 0.00140 0.00193 -0.00872 D14 3.10937 0.00007 0.00212 0.00305 0.00518 3.11455 D15 1.67551 -0.00306 -0.00000 0.00000 0.00000 1.67551 D16 -2.47494 -0.00159 0.00482 -0.00386 0.00096 -2.47398 D17 -0.49716 -0.00157 0.00456 -0.00398 0.00057 -0.49658 D18 -0.56749 -0.00141 0.00884 -0.00470 0.00415 -0.56334 D19 1.56525 0.00006 0.01367 -0.00856 0.00511 1.57036 D20 -2.74016 0.00008 0.01340 -0.00868 0.00472 -2.73543 D21 -2.48917 -0.00142 0.01144 -0.00466 0.00680 -2.48237 D22 -0.35643 0.00005 0.01627 -0.00852 0.00776 -0.34867 D23 1.62135 0.00006 0.01600 -0.00864 0.00738 1.62872 D24 -3.11785 0.00066 0.00141 0.00436 0.00577 -3.11207 D25 -1.03381 0.00068 0.00188 0.00503 0.00692 -1.02690 D26 1.08089 0.00064 0.00184 0.00428 0.00612 1.08701 D27 1.03792 -0.00029 -0.00181 0.00645 0.00464 1.04255 D28 3.12195 -0.00026 -0.00134 0.00712 0.00578 3.12773 D29 -1.04653 -0.00031 -0.00138 0.00636 0.00498 -1.04154 D30 -0.97547 -0.00033 -0.00114 0.00698 0.00584 -0.96963 D31 1.10857 -0.00030 -0.00067 0.00765 0.00698 1.11555 D32 -3.05991 -0.00034 -0.00071 0.00689 0.00618 -3.05373 D33 -0.00578 0.00001 0.00025 0.00034 0.00059 -0.00519 D34 3.13969 0.00001 -0.00131 0.00050 -0.00081 3.13888 D35 3.13644 -0.00000 0.00042 0.00002 0.00044 3.13687 D36 -0.00128 -0.00000 -0.00113 0.00017 -0.00096 -0.00224 D37 -0.00262 0.00001 0.00038 0.00054 0.00092 -0.00170 D38 -3.13821 -0.00000 -0.00063 -0.00015 -0.00078 -3.13899 D39 3.13508 0.00001 0.00194 0.00038 0.00232 3.13741 D40 -0.00051 -0.00000 0.00093 -0.00031 0.00062 0.00011 D41 0.00423 -0.00001 -0.00055 -0.00043 -0.00098 0.00325 D42 -3.13154 -0.00003 -0.00044 -0.00158 -0.00202 -3.13356 D43 3.13983 0.00001 0.00046 0.00026 0.00072 3.14055 D44 0.00406 -0.00001 0.00057 -0.00088 -0.00031 0.00374 D45 0.00250 -0.00002 0.00009 -0.00055 -0.00046 0.00204 D46 -3.11758 -0.00004 -0.00152 -0.00220 -0.00372 -3.12130 D47 3.13829 0.00000 -0.00002 0.00059 0.00057 3.13886 D48 0.01821 -0.00003 -0.00163 -0.00106 -0.00269 0.01552 Item Value Threshold Converged? Maximum Force 0.000302 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.167078 0.001800 NO RMS Displacement 0.047186 0.001200 NO Predicted change in Energy=-1.271805D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026665 -0.044290 -0.194605 2 6 0 0.230501 0.050075 1.290428 3 6 0 1.617545 -0.374877 1.820147 4 6 0 2.683042 0.694559 2.067934 5 1 0 3.603199 0.214794 2.409500 6 1 0 2.923509 1.264613 1.168840 7 1 0 2.362912 1.400322 2.833176 8 6 0 -1.035712 -0.802999 -0.688451 9 6 0 -1.231788 -0.952437 -2.057991 10 6 0 -0.367622 -0.337182 -2.955025 11 6 0 0.691487 0.429279 -2.474248 12 6 0 0.886014 0.575295 -1.107641 13 1 0 1.702060 1.189396 -0.748566 14 1 0 1.365175 0.918258 -3.167949 15 1 0 -0.518534 -0.449283 -4.022028 16 1 0 -2.061123 -1.547679 -2.421194 17 1 0 -1.716796 -1.282508 0.006052 18 1 0 1.451780 -0.901294 2.764109 19 1 0 1.999043 -1.119445 1.115347 20 35 0 -0.328652 1.882676 1.950952 21 1 0 -0.523146 -0.566246 1.771041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501924 0.000000 3 C 2.588322 1.544370 0.000000 4 C 3.566696 2.652326 1.529828 0.000000 5 H 4.431714 3.557323 2.153572 1.092488 0.000000 6 H 3.458890 2.956718 2.194919 1.091401 1.761629 7 H 4.088082 2.958110 2.175576 1.089119 1.767283 8 C 1.395767 2.499398 3.676428 4.865128 5.670335 9 C 2.425003 3.788829 4.846878 5.921296 6.685657 10 C 2.803777 4.304834 5.171516 5.966671 6.697032 11 C 2.421369 3.811704 4.466103 4.966697 5.689909 12 C 1.398571 2.540922 3.163843 3.650727 4.459074 13 H 2.153092 2.760623 3.008717 3.023221 3.812816 14 H 3.399836 4.681704 5.159165 5.403821 6.050748 15 H 3.887213 5.388191 6.220882 6.974675 7.667740 16 H 3.402461 4.645482 5.735594 6.905578 7.650260 17 H 2.147813 2.686515 3.902891 5.245829 6.026676 18 H 3.394024 2.137372 1.093461 2.132466 2.449491 19 H 2.600425 2.127480 1.093922 2.160067 2.455269 20 Br 2.905660 2.026665 2.983511 3.239692 4.295527 21 H 2.106774 1.085737 2.149789 3.457950 4.247868 6 7 8 9 10 6 H 0.000000 7 H 1.761449 0.000000 8 C 4.837353 5.367227 0.000000 9 C 5.709137 6.510058 1.391551 0.000000 10 C 5.513942 6.631592 2.408461 1.389242 0.000000 11 C 4.353366 5.648480 2.773228 2.404454 1.392955 12 C 3.131918 4.288582 2.401758 2.778887 2.411855 13 H 2.274652 3.648300 3.386539 3.861283 3.388582 14 H 4.621266 6.102570 3.856798 3.387584 2.150361 15 H 6.459892 7.662740 3.391949 2.149265 1.083437 16 H 6.756027 7.474704 2.146722 1.083525 2.149006 17 H 5.419625 5.642182 1.084500 2.145799 3.388494 18 H 3.066272 2.476361 4.256460 5.518768 6.028013 19 H 2.557584 3.071248 3.544511 4.531692 4.772941 20 Br 3.401507 2.873239 3.831348 4.992508 5.384970 21 H 3.948940 3.650322 2.523465 3.913157 4.734170 11 12 13 14 15 11 C 0.000000 12 C 1.388084 0.000000 13 H 2.139395 1.082583 0.000000 14 H 1.083595 2.142916 2.457727 0.000000 15 H 2.152126 3.393548 4.281572 2.479512 0.000000 16 H 3.389402 3.862390 4.944777 4.286959 2.479662 17 H 3.857711 3.386201 4.285829 4.941275 4.284335 18 H 5.457916 4.182206 4.095425 6.205447 7.080826 19 H 4.122310 3.008762 2.982133 4.785462 5.760202 20 Br 4.768169 3.541136 3.448452 5.477435 6.414871 21 H 4.526465 3.402302 3.792393 5.492097 5.794251 16 17 18 19 20 16 H 0.000000 17 H 2.465848 0.000000 18 H 6.296481 4.218065 0.000000 19 H 5.401431 3.881312 1.750858 0.000000 20 Br 5.821035 3.965850 3.403182 3.889618 0.000000 21 H 4.572026 2.247891 2.235794 2.664095 2.463212 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5726226 0.5663442 0.4989255 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.1206715690 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.85D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.014497 -0.034821 -0.002515 Rot= 0.999977 -0.003645 0.000635 -0.005642 Ang= -0.77 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82980063 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001148988 0.003025626 -0.000244036 2 6 -0.001033679 -0.004263088 -0.001041827 3 6 -0.000996062 0.001767793 0.004210328 4 6 0.000971402 -0.000432035 -0.002965302 5 1 -0.000000292 0.000011920 0.000012355 6 1 -0.000056974 0.000079146 -0.000037913 7 1 0.000013084 0.000042237 0.000004095 8 6 -0.000010437 -0.000058355 -0.000111467 9 6 0.000014301 0.000005312 0.000143098 10 6 0.000025771 0.000023412 -0.000063474 11 6 -0.000023239 0.000010210 -0.000009363 12 6 -0.000049307 -0.000046521 -0.000065270 13 1 0.000058895 -0.000045604 0.000017575 14 1 0.000010055 -0.000000995 -0.000004417 15 1 0.000017330 0.000014306 0.000007205 16 1 -0.000008557 0.000000359 0.000023232 17 1 -0.000021794 -0.000012842 0.000021085 18 1 0.000040578 0.000023989 0.000011205 19 1 -0.000054530 -0.000095704 0.000030217 20 35 0.000002474 -0.000016724 0.000093585 21 1 -0.000048008 -0.000032443 -0.000030911 ------------------------------------------------------------------- Cartesian Forces: Max 0.004263088 RMS 0.000997863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002766228 RMS 0.000459667 Search for a local minimum. Step number 4 out of a maximum of 115 on scan point 17 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.83D-05 DEPred=-1.27D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 1.4733D+00 5.0543D-01 Trust test= 1.44D+00 RLast= 1.68D-01 DXMaxT set to 8.76D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00043 0.00249 0.01390 0.01748 0.02127 Eigenvalues --- 0.02161 0.02198 0.02226 0.02259 0.02341 Eigenvalues --- 0.02637 0.02845 0.03660 0.04774 0.05215 Eigenvalues --- 0.05392 0.05675 0.08802 0.10371 0.11326 Eigenvalues --- 0.12338 0.13207 0.15065 0.15496 0.15883 Eigenvalues --- 0.15978 0.16018 0.16186 0.16549 0.17834 Eigenvalues --- 0.20741 0.22018 0.22225 0.22712 0.23516 Eigenvalues --- 0.24665 0.29410 0.30517 0.32095 0.33262 Eigenvalues --- 0.33997 0.34501 0.34602 0.35041 0.35094 Eigenvalues --- 0.35331 0.35455 0.35575 0.35590 0.35654 Eigenvalues --- 0.35968 0.42699 0.42814 0.46448 0.47281 Eigenvalues --- 0.482571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.40993912D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.60406 -2.00000 0.39594 Iteration 1 RMS(Cart)= 0.06089622 RMS(Int)= 0.00093878 Iteration 2 RMS(Cart)= 0.00155023 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000321 Iteration 1 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83823 -0.00006 -0.00093 -0.00026 -0.00119 2.83704 R2 2.63762 0.00002 0.00042 0.00033 0.00075 2.63837 R3 2.64292 0.00001 -0.00022 -0.00005 -0.00028 2.64264 R4 2.91844 -0.00003 -0.00142 -0.00012 -0.00154 2.91690 R5 3.82984 0.00001 0.00577 0.00037 0.00614 3.83598 R6 2.05175 0.00004 -0.00007 0.00005 -0.00002 2.05172 R7 2.89096 -0.00005 0.00050 0.00006 0.00056 2.89152 R8 2.06634 -0.00001 -0.00023 0.00003 -0.00020 2.06614 R9 2.06721 0.00003 0.00011 0.00008 0.00019 2.06740 R10 2.06450 -0.00000 0.00004 -0.00002 0.00002 2.06453 R11 2.06245 0.00006 -0.00007 0.00000 -0.00007 2.06238 R12 2.05814 0.00003 -0.00003 0.00015 0.00012 2.05825 R13 2.62965 -0.00010 -0.00081 -0.00031 -0.00112 2.62853 R14 2.04941 0.00003 0.00006 0.00001 0.00007 2.04947 R15 2.62529 0.00007 0.00057 0.00018 0.00075 2.62604 R16 2.04757 -0.00000 -0.00005 0.00003 -0.00002 2.04755 R17 2.63230 -0.00002 -0.00043 -0.00015 -0.00058 2.63172 R18 2.04740 -0.00001 0.00000 -0.00004 -0.00003 2.04737 R19 2.62310 -0.00000 0.00030 0.00017 0.00047 2.62356 R20 2.04770 0.00001 0.00000 0.00001 0.00001 2.04770 R21 2.04579 0.00002 -0.00013 -0.00008 -0.00020 2.04558 A1 2.07978 -0.00006 0.00052 -0.00052 0.00000 2.07978 A2 2.13444 0.00008 0.00005 0.00064 0.00069 2.13512 A3 2.06861 -0.00002 -0.00039 -0.00016 -0.00056 2.06805 A4 2.03057 -0.00019 0.00552 0.00056 0.00608 2.03665 A5 1.91944 -0.00079 -0.00440 0.00023 -0.00417 1.91527 A6 1.88369 0.00107 0.00024 -0.00006 0.00017 1.88385 A7 1.96581 -0.00014 -0.00148 -0.00087 -0.00234 1.96346 A8 1.89167 0.00023 0.00202 0.00017 0.00219 1.89385 A9 1.74926 -0.00005 -0.00291 -0.00009 -0.00302 1.74624 A10 2.08143 -0.00024 0.00109 -0.00083 0.00026 2.08169 A11 1.86755 0.00009 0.00059 -0.00029 0.00030 1.86785 A12 1.85408 0.00008 0.00022 0.00033 0.00055 1.85464 A13 1.87790 0.00106 -0.00141 0.00041 -0.00100 1.87690 A14 1.91481 -0.00089 0.00009 0.00073 0.00082 1.91564 A15 1.85604 -0.00007 -0.00076 -0.00036 -0.00112 1.85492 A16 1.90738 0.00003 -0.00039 0.00072 0.00033 1.90771 A17 1.96617 -0.00003 0.00117 0.00038 0.00155 1.96772 A18 1.94130 0.00003 -0.00017 -0.00042 -0.00059 1.94071 A19 1.87691 0.00003 0.00091 0.00019 0.00109 1.87801 A20 1.88859 -0.00002 -0.00001 -0.00019 -0.00019 1.88839 A21 1.88086 -0.00003 -0.00152 -0.00070 -0.00222 1.87864 A22 2.11046 0.00000 0.00026 0.00013 0.00038 2.11084 A23 2.08492 -0.00000 -0.00055 -0.00003 -0.00059 2.08433 A24 2.08781 -0.00000 0.00030 -0.00009 0.00020 2.08802 A25 2.09472 0.00003 0.00000 0.00004 0.00004 2.09476 A26 2.09064 -0.00004 0.00015 -0.00010 0.00005 2.09069 A27 2.09782 0.00001 -0.00015 0.00006 -0.00008 2.09774 A28 2.08723 -0.00002 0.00003 -0.00011 -0.00008 2.08715 A29 2.09837 0.00003 0.00003 0.00010 0.00012 2.09849 A30 2.09758 -0.00001 -0.00004 0.00001 -0.00003 2.09754 A31 2.09930 -0.00001 -0.00022 0.00012 -0.00010 2.09920 A32 2.09445 0.00001 0.00013 0.00008 0.00021 2.09466 A33 2.08942 0.00000 0.00010 -0.00020 -0.00010 2.08932 A34 2.10601 0.00002 0.00036 -0.00001 0.00035 2.10636 A35 2.09201 -0.00002 0.00087 0.00028 0.00115 2.09316 A36 2.08502 -0.00000 -0.00115 -0.00026 -0.00142 2.08360 D1 2.16661 0.00073 0.08505 0.00830 0.09335 2.25997 D2 -1.85533 -0.00038 0.08367 0.00777 0.09144 -1.76389 D3 0.03710 -0.00028 0.07835 0.00774 0.08610 0.12320 D4 -0.94599 0.00075 0.07784 0.00977 0.08762 -0.85838 D5 1.31526 -0.00036 0.07646 0.00925 0.08570 1.40095 D6 -3.07550 -0.00026 0.07114 0.00921 0.08037 -2.99514 D7 -3.10340 -0.00001 -0.00984 0.00125 -0.00858 -3.11198 D8 0.03772 0.00001 -0.00952 0.00154 -0.00797 0.02975 D9 0.01030 -0.00002 -0.00289 -0.00015 -0.00304 0.00726 D10 -3.13176 -0.00001 -0.00258 0.00014 -0.00244 -3.13420 D11 3.10406 0.00000 0.01005 -0.00135 0.00869 3.11276 D12 -0.05585 0.00003 0.01454 -0.00055 0.01399 -0.04186 D13 -0.00872 0.00002 0.00286 0.00012 0.00298 -0.00574 D14 3.11455 0.00005 0.00736 0.00092 0.00828 3.12284 D15 1.67551 -0.00277 0.00000 0.00000 0.00000 1.67551 D16 -2.47398 -0.00144 -0.00062 -0.00029 -0.00091 -2.47489 D17 -0.49658 -0.00144 -0.00112 -0.00068 -0.00180 -0.49839 D18 -0.56334 -0.00131 0.00270 -0.00002 0.00269 -0.56065 D19 1.57036 0.00002 0.00208 -0.00031 0.00177 1.57213 D20 -2.73543 0.00002 0.00158 -0.00070 0.00088 -2.73455 D21 -2.48237 -0.00131 0.00580 0.00044 0.00624 -2.47612 D22 -0.34867 0.00002 0.00518 0.00015 0.00533 -0.34334 D23 1.62872 0.00002 0.00468 -0.00024 0.00444 1.63316 D24 -3.11207 0.00058 0.00863 0.00030 0.00892 -3.10315 D25 -1.02690 0.00062 0.01025 0.00126 0.01151 -1.01538 D26 1.08701 0.00057 0.00899 0.00033 0.00932 1.09633 D27 1.04255 -0.00027 0.00825 0.00094 0.00919 1.05174 D28 3.12773 -0.00023 0.00987 0.00191 0.01178 3.13951 D29 -1.04154 -0.00028 0.00861 0.00097 0.00958 -1.03196 D30 -0.96963 -0.00030 0.00987 0.00076 0.01064 -0.95899 D31 1.11555 -0.00027 0.01150 0.00173 0.01323 1.12877 D32 -3.05373 -0.00031 0.01024 0.00079 0.01103 -3.04270 D33 -0.00519 0.00001 0.00083 0.00001 0.00084 -0.00435 D34 3.13888 0.00001 -0.00072 0.00006 -0.00066 3.13823 D35 3.13687 -0.00000 0.00051 -0.00028 0.00024 3.13711 D36 -0.00224 -0.00000 -0.00103 -0.00023 -0.00126 -0.00350 D37 -0.00170 0.00001 0.00131 0.00017 0.00147 -0.00023 D38 -3.13899 -0.00000 -0.00097 0.00021 -0.00077 -3.13976 D39 3.13741 0.00001 0.00286 0.00012 0.00298 3.14038 D40 0.00011 -0.00000 0.00058 0.00016 0.00074 0.00085 D41 0.00325 -0.00001 -0.00133 -0.00020 -0.00153 0.00172 D42 -3.13356 -0.00002 -0.00304 -0.00020 -0.00324 -3.13680 D43 3.14055 0.00000 0.00095 -0.00024 0.00070 3.14125 D44 0.00374 -0.00001 -0.00076 -0.00025 -0.00100 0.00274 D45 0.00204 -0.00001 -0.00078 0.00006 -0.00072 0.00132 D46 -3.12130 -0.00003 -0.00528 -0.00075 -0.00602 -3.12732 D47 3.13886 0.00000 0.00092 0.00006 0.00098 3.13984 D48 0.01552 -0.00002 -0.00358 -0.00074 -0.00432 0.01120 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.220563 0.001800 NO RMS Displacement 0.060937 0.001200 NO Predicted change in Energy=-6.531181D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036525 -0.073532 -0.196522 2 6 0 0.243482 0.007212 1.288245 3 6 0 1.645708 -0.366572 1.814183 4 6 0 2.666231 0.742709 2.077453 5 1 0 3.608030 0.296601 2.405421 6 1 0 2.876347 1.342017 1.189893 7 1 0 2.320195 1.418981 2.857985 8 6 0 -1.063349 -0.775764 -0.692937 9 6 0 -1.271448 -0.903763 -2.062272 10 6 0 -0.381062 -0.324125 -2.957999 11 6 0 0.716978 0.383509 -2.475273 12 6 0 0.923268 0.508217 -1.108029 13 1 0 1.774125 1.072680 -0.748615 14 1 0 1.413230 0.842088 -3.167461 15 1 0 -0.540732 -0.420214 -4.025272 16 1 0 -2.129638 -1.455533 -2.427053 17 1 0 -1.764484 -1.227113 0.000539 18 1 0 1.501397 -0.910727 2.751463 19 1 0 2.058155 -1.087049 1.101664 20 35 0 -0.386559 1.812031 1.971048 21 1 0 -0.486837 -0.640627 1.763365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501295 0.000000 3 C 2.591964 1.543555 0.000000 4 C 3.571074 2.652078 1.530125 0.000000 5 H 4.434271 3.556966 2.154082 1.092502 0.000000 6 H 3.462733 2.953533 2.196244 1.091367 1.762317 7 H 4.095456 2.961403 2.175466 1.089181 1.767221 8 C 1.396166 2.499188 3.713769 4.887800 5.707151 9 C 2.425098 3.788253 4.881115 5.945882 6.723873 10 C 2.804091 4.304698 5.184912 5.981630 6.713004 11 C 2.421695 3.811806 4.452481 4.965473 5.673350 12 C 1.398424 2.540718 3.134725 3.638709 4.426857 13 H 2.153570 2.761682 2.942085 2.981844 3.730073 14 H 3.400023 4.681736 5.131440 5.393423 6.014293 15 H 3.887510 5.388056 6.235593 6.991441 7.686342 16 H 3.402566 4.644864 5.781622 6.937089 7.703481 17 H 2.147840 2.685828 3.957176 5.274942 6.080219 18 H 3.396669 2.136813 1.093354 2.131895 2.452608 19 H 2.607584 2.127266 1.094021 2.161003 2.452832 20 Br 2.903913 2.029912 2.983459 3.236402 4.294409 21 H 2.106339 1.085726 2.150683 3.457471 4.249537 6 7 8 9 10 6 H 0.000000 7 H 1.760045 0.000000 8 C 4.852963 5.373483 0.000000 9 C 5.729251 6.519507 1.390960 0.000000 10 C 5.530981 6.645364 2.408319 1.389638 0.000000 11 C 4.360625 5.664463 2.773121 2.404471 1.392646 12 C 3.128928 4.302344 2.401573 2.778677 2.411733 13 H 2.246163 3.664106 3.386902 3.861029 3.387812 14 H 4.623546 6.120571 3.856704 3.387763 2.150212 15 H 6.479184 7.677679 3.391755 2.149682 1.083420 16 H 6.780005 7.483012 2.146210 1.083515 2.149304 17 H 5.436203 5.643706 1.084535 2.145421 3.388538 18 H 3.066568 2.471703 4.296513 5.555247 6.040340 19 H 2.564680 3.071403 3.614039 4.596775 4.797155 20 Br 3.387871 2.875354 3.775122 4.942291 5.372029 21 H 3.945980 3.649603 2.526667 3.914123 4.733143 11 12 13 14 15 11 C 0.000000 12 C 1.388331 0.000000 13 H 2.138659 1.082477 0.000000 14 H 1.083599 2.143080 2.456468 0.000000 15 H 2.151814 3.393462 4.280628 2.479358 0.000000 16 H 3.389340 3.862172 4.944531 4.287095 2.480084 17 H 3.857643 3.385898 4.286261 4.941224 4.284368 18 H 5.441426 4.152507 4.032223 6.173637 7.094718 19 H 4.093381 2.952217 2.858082 4.728946 5.786566 20 Br 4.798775 3.591142 3.551305 5.530308 6.400199 21 H 4.523724 3.398992 3.789118 5.488329 5.793083 16 17 18 19 20 16 H 0.000000 17 H 2.465505 0.000000 18 H 6.348091 4.281783 0.000000 19 H 5.488646 3.980536 1.750115 0.000000 20 Br 5.749660 3.875304 3.403944 3.890645 0.000000 21 H 4.574109 2.254751 2.236597 2.667232 2.463477 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5669815 0.5717406 0.4965559 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.1456339886 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.73D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.017445 -0.045923 -0.000750 Rot= 0.999958 -0.005222 0.000615 -0.007538 Ang= -1.05 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82981144 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000963872 0.002908248 -0.000268241 2 6 -0.000802859 -0.004046317 -0.000914400 3 6 -0.001039626 0.001534575 0.003945556 4 6 0.000961538 -0.000266711 -0.002779246 5 1 -0.000004413 0.000006141 0.000003761 6 1 -0.000049446 0.000016901 -0.000039575 7 1 0.000006743 -0.000002943 0.000001432 8 6 -0.000006695 -0.000065552 -0.000057120 9 6 0.000009820 -0.000005275 0.000054024 10 6 0.000025667 0.000027796 -0.000030536 11 6 -0.000033167 -0.000036033 -0.000027440 12 6 -0.000018194 -0.000032427 -0.000003963 13 1 0.000022956 0.000006301 0.000021657 14 1 -0.000001268 -0.000001592 -0.000002642 15 1 0.000004328 -0.000000129 0.000000991 16 1 -0.000007658 0.000000829 0.000007356 17 1 -0.000015708 0.000017323 0.000005717 18 1 -0.000010284 -0.000002269 0.000012118 19 1 -0.000012118 -0.000010753 0.000015045 20 35 0.000002180 -0.000030344 0.000033322 21 1 0.000004333 -0.000017770 0.000022181 ------------------------------------------------------------------- Cartesian Forces: Max 0.004046317 RMS 0.000934886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002612935 RMS 0.000432786 Search for a local minimum. Step number 5 out of a maximum of 115 on scan point 17 out of 61 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 2 3 4 5 DE= -1.08D-05 DEPred=-6.53D-06 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 1.4733D+00 6.5602D-01 Trust test= 1.66D+00 RLast= 2.19D-01 DXMaxT set to 8.76D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00031 0.00244 0.01374 0.01769 0.02114 Eigenvalues --- 0.02160 0.02198 0.02221 0.02249 0.02341 Eigenvalues --- 0.02637 0.02846 0.03668 0.04770 0.05187 Eigenvalues --- 0.05373 0.05674 0.08804 0.10398 0.11319 Eigenvalues --- 0.12298 0.13207 0.14994 0.15495 0.15882 Eigenvalues --- 0.15976 0.16018 0.16187 0.16568 0.17685 Eigenvalues --- 0.20555 0.22007 0.22153 0.22752 0.23477 Eigenvalues --- 0.24607 0.29399 0.30429 0.32067 0.33160 Eigenvalues --- 0.33991 0.34485 0.34600 0.35043 0.35061 Eigenvalues --- 0.35318 0.35448 0.35575 0.35590 0.35652 Eigenvalues --- 0.35937 0.42694 0.42823 0.46434 0.47282 Eigenvalues --- 0.482321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.58397316D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.46250 1.83234 -1.64373 0.34890 Iteration 1 RMS(Cart)= 0.01013757 RMS(Int)= 0.00002690 Iteration 2 RMS(Cart)= 0.00004333 RMS(Int)= 0.00000291 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000291 Iteration 1 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83704 0.00002 -0.00007 -0.00002 -0.00009 2.83695 R2 2.63837 0.00004 -0.00008 0.00026 0.00018 2.63855 R3 2.64264 -0.00001 -0.00003 -0.00008 -0.00011 2.64253 R4 2.91690 -0.00005 -0.00027 0.00001 -0.00026 2.91664 R5 3.83598 -0.00002 0.00113 -0.00036 0.00077 3.83675 R6 2.05172 0.00002 -0.00003 0.00004 0.00001 2.05173 R7 2.89152 -0.00005 0.00007 -0.00007 0.00000 2.89152 R8 2.06614 0.00001 -0.00007 0.00005 -0.00002 2.06612 R9 2.06740 -0.00001 -0.00002 0.00002 0.00001 2.06741 R10 2.06453 -0.00001 0.00002 -0.00002 -0.00000 2.06453 R11 2.06238 0.00003 -0.00000 0.00002 0.00001 2.06240 R12 2.05825 -0.00000 -0.00009 0.00011 0.00002 2.05827 R13 2.62853 -0.00004 -0.00005 -0.00018 -0.00023 2.62830 R14 2.04947 0.00001 0.00002 -0.00001 0.00001 2.04949 R15 2.62604 0.00002 0.00006 0.00011 0.00017 2.62620 R16 2.04755 0.00000 -0.00003 0.00003 0.00000 2.04755 R17 2.63172 -0.00003 -0.00003 -0.00012 -0.00015 2.63157 R18 2.04737 -0.00000 0.00002 -0.00002 -0.00001 2.04736 R19 2.62356 0.00004 -0.00001 0.00016 0.00015 2.62371 R20 2.04770 0.00000 -0.00000 0.00000 0.00000 2.04771 R21 2.04558 0.00003 0.00002 -0.00002 -0.00000 2.04558 A1 2.07978 -0.00002 0.00039 -0.00048 -0.00010 2.07968 A2 2.13512 0.00004 -0.00030 0.00052 0.00021 2.13533 A3 2.06805 -0.00002 -0.00001 -0.00008 -0.00010 2.06795 A4 2.03665 -0.00022 0.00098 -0.00037 0.00061 2.03726 A5 1.91527 -0.00080 -0.00104 0.00056 -0.00048 1.91479 A6 1.88385 0.00107 -0.00003 0.00018 0.00014 1.88400 A7 1.96346 -0.00004 0.00016 -0.00043 -0.00027 1.96320 A8 1.89385 0.00015 0.00037 -0.00004 0.00033 1.89419 A9 1.74624 -0.00005 -0.00066 0.00020 -0.00047 1.74577 A10 2.08169 -0.00013 0.00068 -0.00091 -0.00023 2.08147 A11 1.86785 0.00001 0.00032 -0.00018 0.00014 1.86800 A12 1.85464 0.00007 -0.00012 0.00024 0.00013 1.85476 A13 1.87690 0.00100 -0.00069 0.00067 -0.00002 1.87687 A14 1.91564 -0.00091 -0.00023 0.00038 0.00015 1.91578 A15 1.85492 -0.00003 -0.00001 -0.00017 -0.00018 1.85474 A16 1.90771 0.00002 -0.00047 0.00065 0.00017 1.90788 A17 1.96772 -0.00007 0.00008 -0.00000 0.00008 1.96780 A18 1.94071 0.00001 0.00018 -0.00028 -0.00010 1.94061 A19 1.87801 0.00003 0.00014 0.00015 0.00028 1.87829 A20 1.88839 -0.00001 0.00010 -0.00013 -0.00003 1.88836 A21 1.87864 0.00001 -0.00002 -0.00039 -0.00041 1.87823 A22 2.11084 0.00001 -0.00000 0.00008 0.00007 2.11091 A23 2.08433 -0.00001 -0.00012 0.00001 -0.00010 2.08423 A24 2.08802 -0.00000 0.00012 -0.00009 0.00003 2.08805 A25 2.09476 0.00001 -0.00001 0.00003 0.00002 2.09477 A26 2.09069 -0.00001 0.00007 -0.00008 -0.00000 2.09069 A27 2.09774 0.00000 -0.00007 0.00005 -0.00002 2.09772 A28 2.08715 -0.00001 0.00006 -0.00010 -0.00004 2.08710 A29 2.09849 0.00001 -0.00003 0.00006 0.00003 2.09852 A30 2.09754 0.00000 -0.00002 0.00004 0.00002 2.09756 A31 2.09920 0.00001 -0.00013 0.00014 0.00002 2.09922 A32 2.09466 -0.00001 -0.00001 0.00004 0.00003 2.09469 A33 2.08932 -0.00000 0.00014 -0.00018 -0.00004 2.08928 A34 2.10636 0.00000 0.00011 -0.00007 0.00004 2.10640 A35 2.09316 -0.00001 0.00006 0.00014 0.00019 2.09335 A36 2.08360 0.00001 -0.00014 -0.00007 -0.00023 2.08337 D1 2.25997 0.00063 0.01604 -0.00090 0.01514 2.27510 D2 -1.76389 -0.00037 0.01615 -0.00131 0.01484 -1.74905 D3 0.12320 -0.00027 0.01487 -0.00073 0.01415 0.13735 D4 -0.85838 0.00066 0.01349 0.00118 0.01466 -0.84372 D5 1.40095 -0.00034 0.01360 0.00077 0.01436 1.41531 D6 -2.99514 -0.00024 0.01232 0.00135 0.01367 -2.98146 D7 -3.11198 0.00002 -0.00313 0.00212 -0.00100 -3.11299 D8 0.02975 0.00003 -0.00319 0.00242 -0.00077 0.02898 D9 0.00726 -0.00001 -0.00068 0.00013 -0.00054 0.00672 D10 -3.13420 0.00000 -0.00074 0.00044 -0.00030 -3.13450 D11 3.11276 -0.00002 0.00323 -0.00228 0.00096 3.11371 D12 -0.04186 -0.00001 0.00396 -0.00196 0.00200 -0.03985 D13 -0.00574 0.00000 0.00069 -0.00021 0.00048 -0.00525 D14 3.12284 0.00001 0.00142 0.00011 0.00153 3.12436 D15 1.67551 -0.00261 0.00000 0.00000 0.00000 1.67551 D16 -2.47489 -0.00134 -0.00017 0.00010 -0.00007 -2.47496 D17 -0.49839 -0.00133 -0.00008 -0.00006 -0.00015 -0.49853 D18 -0.56065 -0.00122 0.00044 -0.00006 0.00039 -0.56026 D19 1.57213 0.00005 0.00028 0.00004 0.00032 1.57245 D20 -2.73455 0.00006 0.00036 -0.00012 0.00024 -2.73431 D21 -2.47612 -0.00123 0.00094 -0.00006 0.00089 -2.47523 D22 -0.34334 0.00004 0.00078 0.00005 0.00082 -0.34252 D23 1.63316 0.00005 0.00086 -0.00012 0.00075 1.63391 D24 -3.10315 0.00054 0.00212 0.00052 0.00264 -3.10051 D25 -1.01538 0.00056 0.00202 0.00115 0.00317 -1.01221 D26 1.09633 0.00053 0.00219 0.00044 0.00263 1.09896 D27 1.05174 -0.00024 0.00178 0.00085 0.00263 1.05438 D28 3.13951 -0.00023 0.00168 0.00148 0.00316 -3.14051 D29 -1.03196 -0.00025 0.00185 0.00077 0.00262 -1.02934 D30 -0.95899 -0.00028 0.00229 0.00049 0.00278 -0.95622 D31 1.12877 -0.00027 0.00219 0.00111 0.00330 1.13208 D32 -3.04270 -0.00029 0.00236 0.00040 0.00276 -3.03994 D33 -0.00435 0.00000 0.00021 -0.00002 0.00019 -0.00416 D34 3.13823 0.00001 -0.00018 0.00014 -0.00005 3.13818 D35 3.13711 -0.00001 0.00027 -0.00033 -0.00005 3.13706 D36 -0.00350 -0.00000 -0.00012 -0.00017 -0.00029 -0.00379 D37 -0.00023 0.00000 0.00025 -0.00002 0.00023 0.00000 D38 -3.13976 -0.00000 -0.00035 0.00020 -0.00015 -3.13991 D39 3.14038 -0.00000 0.00064 -0.00018 0.00047 3.14085 D40 0.00085 -0.00000 0.00004 0.00004 0.00008 0.00093 D41 0.00172 -0.00000 -0.00023 -0.00005 -0.00029 0.00143 D42 -3.13680 -0.00000 -0.00070 0.00012 -0.00058 -3.13737 D43 3.14125 -0.00000 0.00037 -0.00028 0.00010 3.14135 D44 0.00274 -0.00000 -0.00009 -0.00011 -0.00020 0.00254 D45 0.00132 0.00000 -0.00025 0.00017 -0.00008 0.00124 D46 -3.12732 -0.00001 -0.00098 -0.00014 -0.00112 -3.12844 D47 3.13984 0.00000 0.00022 0.00000 0.00022 3.14006 D48 0.01120 -0.00001 -0.00051 -0.00031 -0.00082 0.01038 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.036705 0.001800 NO RMS Displacement 0.010138 0.001200 NO Predicted change in Energy=-5.914237D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038077 -0.077937 -0.196699 2 6 0 0.245507 0.000393 1.288086 3 6 0 1.650132 -0.365217 1.812965 4 6 0 2.663008 0.750474 2.078680 5 1 0 3.608808 0.310162 2.402945 6 1 0 2.866554 1.355287 1.193317 7 1 0 2.313508 1.420970 2.862658 8 6 0 -1.067662 -0.770826 -0.693476 9 6 0 -1.277466 -0.895558 -2.062730 10 6 0 -0.382784 -0.322159 -2.958328 11 6 0 0.721309 0.375661 -2.475357 12 6 0 0.929256 0.497184 -1.107997 13 1 0 1.785629 1.053256 -0.748609 14 1 0 1.421259 0.828891 -3.167340 15 1 0 -0.543682 -0.415846 -4.025628 16 1 0 -2.140195 -1.440080 -2.427697 17 1 0 -1.772122 -1.217179 -0.000125 18 1 0 1.509719 -0.912498 2.749004 19 1 0 2.067373 -1.081351 1.098856 20 35 0 -0.395889 1.800077 1.975070 21 1 0 -0.480779 -0.652679 1.762234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501249 0.000000 3 C 2.592296 1.543418 0.000000 4 C 3.571257 2.651786 1.530127 0.000000 5 H 4.433835 3.556776 2.154211 1.092502 0.000000 6 H 3.462161 2.952051 2.196311 1.091374 1.762506 7 H 4.096825 2.962084 2.175405 1.089191 1.767210 8 C 1.396260 2.499156 3.719297 4.890512 5.711894 9 C 2.425125 3.788158 4.886011 5.948784 6.728424 10 C 2.804169 4.304744 5.186506 5.983214 6.713858 11 C 2.421743 3.811917 4.449867 4.964870 5.669195 12 C 1.398367 2.540773 3.129763 3.636614 4.420598 13 H 2.153635 2.761996 2.931226 2.975741 3.715974 14 H 3.400036 4.681840 5.126570 5.391551 6.006874 15 H 3.887586 5.388100 6.237351 6.993264 7.687445 16 H 3.402595 4.644737 5.788361 6.940945 7.710349 17 H 2.147867 2.685665 3.965471 5.278586 6.087850 18 H 3.396968 2.136793 1.093345 2.131873 2.453737 19 H 2.608322 2.127246 1.094025 2.161115 2.452137 20 Br 2.903764 2.030320 2.983450 3.235622 4.294242 21 H 2.106409 1.085731 2.150812 3.457221 4.249976 6 7 8 9 10 6 H 0.000000 7 H 1.759794 0.000000 8 C 4.853700 5.374233 0.000000 9 C 5.730711 6.520801 1.390838 0.000000 10 C 5.532466 6.647735 2.408301 1.389726 0.000000 11 C 4.361297 5.667643 2.773076 2.404446 1.392565 12 C 3.128180 4.305303 2.401533 2.778645 2.411742 13 H 2.242921 3.668122 3.386974 3.861003 3.387720 14 H 4.623992 6.124341 3.856660 3.387773 2.150157 15 H 6.481050 7.680229 3.391725 2.149774 1.083417 16 H 6.781840 7.483912 2.146101 1.083516 2.149374 17 H 5.436837 5.643379 1.084541 2.145335 3.388552 18 H 3.066596 2.470640 4.302748 5.560708 6.041831 19 H 2.566090 3.071350 3.624545 4.606310 4.800040 20 Br 3.384156 2.876172 3.765895 4.934314 5.370520 21 H 3.944646 3.649519 2.527628 3.914595 4.733134 11 12 13 14 15 11 C 0.000000 12 C 1.388410 0.000000 13 H 2.138591 1.082475 0.000000 14 H 1.083600 2.143127 2.456292 0.000000 15 H 2.151749 3.393485 4.280515 2.479318 0.000000 16 H 3.389306 3.862141 4.944508 4.287103 2.480180 17 H 3.857604 3.385833 4.286338 4.941188 4.284375 18 H 5.438281 4.147361 4.021643 6.167933 7.096391 19 H 4.087758 2.942326 2.837085 4.718783 5.789718 20 Br 4.804518 3.599839 3.568640 5.539821 6.398479 21 H 4.523237 3.398325 3.788292 5.487577 5.793047 16 17 18 19 20 16 H 0.000000 17 H 2.465415 0.000000 18 H 6.355978 4.291972 0.000000 19 H 5.501717 3.995990 1.749995 0.000000 20 Br 5.738082 3.859954 3.404170 3.890763 0.000000 21 H 4.574843 2.256576 2.236807 2.667754 2.463435 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5663301 0.5726241 0.4961136 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.1584727617 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.71D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.002813 -0.007557 0.000379 Rot= 0.999999 -0.000907 0.000089 -0.001255 Ang= -0.18 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82981207 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000901257 0.002866608 -0.000259719 2 6 -0.000748269 -0.004043600 -0.000917557 3 6 -0.001056588 0.001500822 0.003926707 4 6 0.000969963 -0.000222545 -0.002754829 5 1 -0.000004571 0.000004724 0.000002249 6 1 -0.000038588 0.000003611 -0.000031495 7 1 0.000006380 -0.000008305 0.000001749 8 6 -0.000006118 -0.000051253 -0.000041061 9 6 0.000006831 -0.000005882 0.000029321 10 6 0.000017933 0.000021826 -0.000017812 11 6 -0.000024620 -0.000030250 -0.000019394 12 6 -0.000003875 -0.000027684 -0.000003308 13 1 0.000010045 0.000013453 0.000016489 14 1 -0.000002668 -0.000000511 -0.000001964 15 1 0.000002550 -0.000002099 0.000000151 16 1 -0.000006137 0.000001186 0.000004579 17 1 -0.000010908 0.000018297 0.000003628 18 1 -0.000015085 -0.000002842 0.000009865 19 1 -0.000007562 -0.000000858 0.000011472 20 35 0.000003389 -0.000022142 0.000024587 21 1 0.000006641 -0.000012554 0.000016344 ------------------------------------------------------------------- Cartesian Forces: Max 0.004043600 RMS 0.000927806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002590996 RMS 0.000428538 Search for a local minimum. Step number 6 out of a maximum of 115 on scan point 17 out of 61 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 3 4 5 6 DE= -6.26D-07 DEPred=-5.91D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.67D-02 DXMaxT set to 8.76D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00032 0.00235 0.01362 0.01750 0.02121 Eigenvalues --- 0.02154 0.02198 0.02215 0.02246 0.02341 Eigenvalues --- 0.02637 0.02845 0.03645 0.04770 0.05142 Eigenvalues --- 0.05365 0.05673 0.08804 0.10401 0.11345 Eigenvalues --- 0.12178 0.13206 0.14904 0.15498 0.15884 Eigenvalues --- 0.15971 0.16018 0.16178 0.16516 0.17404 Eigenvalues --- 0.19999 0.21971 0.22088 0.22647 0.23309 Eigenvalues --- 0.24593 0.29454 0.30313 0.32026 0.33048 Eigenvalues --- 0.33979 0.34485 0.34600 0.35039 0.35048 Eigenvalues --- 0.35310 0.35449 0.35575 0.35590 0.35652 Eigenvalues --- 0.35907 0.42699 0.42807 0.46418 0.47282 Eigenvalues --- 0.482341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-7.78978399D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.74586 -2.00000 0.19791 0.04674 0.00950 Iteration 1 RMS(Cart)= 0.00499436 RMS(Int)= 0.00001007 Iteration 2 RMS(Cart)= 0.00001292 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83695 0.00002 0.00022 0.00002 0.00024 2.83719 R2 2.63855 0.00003 0.00009 0.00013 0.00022 2.63877 R3 2.64253 -0.00001 -0.00011 -0.00007 -0.00017 2.64236 R4 2.91664 -0.00004 0.00003 -0.00017 -0.00014 2.91650 R5 3.83675 -0.00001 -0.00060 0.00038 -0.00023 3.83652 R6 2.05173 0.00001 0.00004 0.00001 0.00004 2.05178 R7 2.89152 -0.00003 -0.00018 0.00009 -0.00008 2.89144 R8 2.06612 0.00001 0.00003 -0.00000 0.00003 2.06615 R9 2.06741 -0.00001 -0.00004 -0.00003 -0.00007 2.06734 R10 2.06453 -0.00001 -0.00001 -0.00001 -0.00002 2.06451 R11 2.06240 0.00002 0.00006 0.00001 0.00007 2.06247 R12 2.05827 -0.00000 0.00000 -0.00000 0.00000 2.05828 R13 2.62830 -0.00002 -0.00008 -0.00013 -0.00021 2.62809 R14 2.04949 0.00000 0.00001 -0.00000 0.00001 2.04949 R15 2.62620 0.00001 0.00008 0.00010 0.00018 2.62638 R16 2.04755 0.00000 0.00001 0.00000 0.00001 2.04756 R17 2.63157 -0.00002 -0.00010 -0.00011 -0.00021 2.63136 R18 2.04736 -0.00000 -0.00000 -0.00000 -0.00001 2.04736 R19 2.62371 0.00003 0.00013 0.00010 0.00023 2.62394 R20 2.04771 -0.00000 0.00000 0.00000 0.00000 2.04771 R21 2.04558 0.00002 0.00006 0.00000 0.00006 2.04564 A1 2.07968 -0.00001 -0.00022 -0.00004 -0.00025 2.07943 A2 2.13533 0.00003 0.00021 0.00010 0.00031 2.13564 A3 2.06795 -0.00002 -0.00002 -0.00006 -0.00008 2.06788 A4 2.03726 -0.00016 -0.00084 0.00020 -0.00064 2.03663 A5 1.91479 -0.00082 0.00060 -0.00002 0.00058 1.91538 A6 1.88400 0.00104 0.00009 0.00000 0.00010 1.88410 A7 1.96320 -0.00005 0.00025 -0.00021 0.00004 1.96324 A8 1.89419 0.00013 -0.00011 0.00024 0.00014 1.89432 A9 1.74577 -0.00003 0.00011 -0.00027 -0.00016 1.74561 A10 2.08147 -0.00009 -0.00054 -0.00042 -0.00096 2.08051 A11 1.86800 -0.00000 0.00016 0.00007 0.00023 1.86822 A12 1.85476 0.00007 0.00008 0.00015 0.00023 1.85499 A13 1.87687 0.00099 0.00019 0.00012 0.00031 1.87719 A14 1.91578 -0.00092 0.00016 0.00015 0.00031 1.91610 A15 1.85474 -0.00002 0.00000 -0.00005 -0.00005 1.85470 A16 1.90788 0.00002 0.00025 0.00018 0.00043 1.90831 A17 1.96780 -0.00006 -0.00031 -0.00019 -0.00050 1.96730 A18 1.94061 0.00001 -0.00001 -0.00004 -0.00005 1.94056 A19 1.87829 0.00003 0.00018 0.00024 0.00042 1.87871 A20 1.88836 -0.00001 -0.00000 -0.00003 -0.00003 1.88833 A21 1.87823 0.00002 -0.00009 -0.00015 -0.00024 1.87799 A22 2.11091 0.00001 0.00002 0.00004 0.00006 2.11097 A23 2.08423 -0.00001 0.00000 -0.00008 -0.00008 2.08415 A24 2.08805 -0.00000 -0.00002 0.00004 0.00002 2.08807 A25 2.09477 0.00001 0.00003 0.00000 0.00003 2.09480 A26 2.09069 -0.00001 -0.00003 -0.00001 -0.00004 2.09065 A27 2.09772 0.00000 0.00000 0.00000 0.00001 2.09773 A28 2.08710 -0.00001 -0.00006 -0.00002 -0.00008 2.08702 A29 2.09852 0.00001 0.00002 0.00001 0.00004 2.09856 A30 2.09756 0.00000 0.00004 0.00000 0.00004 2.09761 A31 2.09922 0.00001 0.00006 0.00001 0.00007 2.09929 A32 2.09469 -0.00001 -0.00001 0.00000 -0.00000 2.09468 A33 2.08928 -0.00000 -0.00005 -0.00002 -0.00007 2.08921 A34 2.10640 -0.00000 -0.00002 0.00002 -0.00000 2.10639 A35 2.09335 -0.00001 -0.00001 0.00008 0.00008 2.09343 A36 2.08337 0.00001 0.00003 -0.00010 -0.00007 2.08330 D1 2.27510 0.00062 -0.00224 0.00797 0.00574 2.28084 D2 -1.74905 -0.00036 -0.00205 0.00784 0.00579 -1.74326 D3 0.13735 -0.00028 -0.00160 0.00752 0.00592 0.14327 D4 -0.84372 0.00064 -0.00121 0.00808 0.00686 -0.83685 D5 1.41531 -0.00034 -0.00103 0.00794 0.00692 1.42223 D6 -2.98146 -0.00025 -0.00057 0.00762 0.00705 -2.97442 D7 -3.11299 0.00002 0.00093 -0.00010 0.00083 -3.11216 D8 0.02898 0.00002 0.00119 0.00012 0.00131 0.03029 D9 0.00672 -0.00000 -0.00005 -0.00020 -0.00025 0.00647 D10 -3.13450 0.00000 0.00021 0.00003 0.00023 -3.13427 D11 3.11371 -0.00002 -0.00105 0.00010 -0.00095 3.11277 D12 -0.03985 -0.00002 -0.00077 0.00045 -0.00033 -0.04018 D13 -0.00525 0.00000 -0.00003 0.00020 0.00018 -0.00507 D14 3.12436 0.00000 0.00025 0.00055 0.00080 3.12516 D15 1.67551 -0.00259 0.00000 0.00000 0.00000 1.67552 D16 -2.47496 -0.00132 0.00001 -0.00008 -0.00007 -2.47503 D17 -0.49853 -0.00132 0.00012 -0.00004 0.00009 -0.49845 D18 -0.56026 -0.00121 -0.00034 0.00004 -0.00030 -0.56056 D19 1.57245 0.00006 -0.00033 -0.00004 -0.00037 1.57208 D20 -2.73431 0.00006 -0.00022 0.00000 -0.00021 -2.73452 D21 -2.47523 -0.00122 -0.00053 0.00033 -0.00020 -2.47543 D22 -0.34252 0.00005 -0.00053 0.00026 -0.00027 -0.34279 D23 1.63391 0.00005 -0.00041 0.00030 -0.00012 1.63379 D24 -3.10051 0.00053 0.00201 0.00243 0.00444 -3.09607 D25 -1.01221 0.00054 0.00220 0.00273 0.00493 -1.00728 D26 1.09896 0.00053 0.00186 0.00237 0.00423 1.10319 D27 1.05438 -0.00024 0.00202 0.00254 0.00455 1.05893 D28 -3.14051 -0.00024 0.00221 0.00284 0.00505 -3.13546 D29 -1.02934 -0.00025 0.00187 0.00248 0.00435 -1.02500 D30 -0.95622 -0.00028 0.00183 0.00245 0.00428 -0.95194 D31 1.13208 -0.00027 0.00202 0.00275 0.00477 1.13685 D32 -3.03994 -0.00028 0.00168 0.00239 0.00407 -3.03587 D33 -0.00416 0.00000 0.00008 0.00007 0.00015 -0.00401 D34 3.13818 0.00000 0.00015 -0.00003 0.00011 3.13829 D35 3.13706 -0.00000 -0.00018 -0.00016 -0.00034 3.13672 D36 -0.00379 -0.00000 -0.00011 -0.00026 -0.00037 -0.00416 D37 0.00000 -0.00000 -0.00003 0.00006 0.00003 0.00004 D38 -3.13991 -0.00000 -0.00002 -0.00013 -0.00015 -3.14006 D39 3.14085 -0.00000 -0.00010 0.00016 0.00007 3.14092 D40 0.00093 -0.00000 -0.00009 -0.00003 -0.00011 0.00082 D41 0.00143 -0.00000 -0.00005 -0.00006 -0.00010 0.00133 D42 -3.13737 -0.00000 -0.00007 -0.00017 -0.00024 -3.13761 D43 3.14135 0.00000 -0.00006 0.00013 0.00008 3.14143 D44 0.00254 0.00000 -0.00008 0.00002 -0.00005 0.00249 D45 0.00124 0.00000 0.00008 -0.00008 -0.00000 0.00124 D46 -3.12844 -0.00000 -0.00019 -0.00042 -0.00062 -3.12906 D47 3.14006 0.00000 0.00010 0.00003 0.00013 3.14019 D48 0.01038 -0.00000 -0.00017 -0.00031 -0.00049 0.00989 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.016615 0.001800 NO RMS Displacement 0.004994 0.001200 NO Predicted change in Energy=-3.242785D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038378 -0.078663 -0.196361 2 6 0 0.245823 -0.001943 1.288635 3 6 0 1.651648 -0.364982 1.811866 4 6 0 2.660997 0.753690 2.078206 5 1 0 3.610070 0.316329 2.396814 6 1 0 2.857762 1.363087 1.194408 7 1 0 2.311802 1.419521 2.866287 8 6 0 -1.069680 -0.767829 -0.693479 9 6 0 -1.279467 -0.892072 -2.062666 10 6 0 -0.382378 -0.322082 -2.958181 11 6 0 0.723995 0.371726 -2.474963 12 6 0 0.931932 0.492876 -1.107446 13 1 0 1.790587 1.045429 -0.747983 14 1 0 1.425958 0.822102 -3.166774 15 1 0 -0.543185 -0.415519 -4.025512 16 1 0 -2.144045 -1.433573 -2.427769 17 1 0 -1.776138 -1.211203 -0.000246 18 1 0 1.513496 -0.914081 2.747196 19 1 0 2.070321 -1.078872 1.096406 20 35 0 -0.399681 1.794704 1.979355 21 1 0 -0.478634 -0.657620 1.762038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501377 0.000000 3 C 2.591832 1.543344 0.000000 4 C 3.569958 2.650938 1.530082 0.000000 5 H 4.431428 3.556334 2.154476 1.092490 0.000000 6 H 3.458584 2.948628 2.195948 1.091412 1.762796 7 H 4.097906 2.962739 2.175330 1.089192 1.767183 8 C 1.396376 2.499180 3.720841 4.890318 5.711861 9 C 2.425169 3.788147 4.886845 5.948329 6.727166 10 C 2.804271 4.304947 5.185792 5.982024 6.709931 11 C 2.421765 3.812210 4.447491 4.962784 5.662747 12 C 1.398274 2.541022 3.126706 3.634016 4.414004 13 H 2.153626 2.762444 2.925985 2.971544 3.705651 14 H 3.400016 4.682140 5.123178 5.388861 5.998305 15 H 3.887684 5.388296 6.236572 6.992083 7.683189 16 H 3.402636 4.644641 5.789963 6.940920 7.710291 17 H 2.147924 2.685489 3.968571 5.279104 6.090196 18 H 3.396826 2.136911 1.093361 2.132080 2.456074 19 H 2.607769 2.127327 1.093988 2.161276 2.451219 20 Br 2.904331 2.030200 2.983328 3.234383 4.293945 21 H 2.106613 1.085753 2.150865 3.456739 4.250766 6 7 8 9 10 6 H 0.000000 7 H 1.759670 0.000000 8 C 4.850744 5.375022 0.000000 9 C 5.728083 6.521907 1.390727 0.000000 10 C 5.530126 6.649528 2.408308 1.389821 0.000000 11 C 4.358903 5.669918 2.773002 2.404378 1.392455 12 C 3.124839 4.307351 2.401498 2.778635 2.411801 13 H 2.238895 3.670772 3.387034 3.861027 3.387748 14 H 4.621973 6.126946 3.856588 3.387738 2.150057 15 H 6.479000 7.682137 3.391720 2.149879 1.083414 16 H 6.779347 7.484768 2.145982 1.083521 2.149469 17 H 5.433893 5.643491 1.084544 2.145251 3.388581 18 H 3.066545 2.469246 4.304931 5.562005 6.041202 19 H 2.567651 3.071281 3.627677 4.608222 4.798764 20 Br 3.378368 2.877422 3.762913 4.932618 5.372182 21 H 3.941700 3.649715 2.528052 3.914673 4.733108 11 12 13 14 15 11 C 0.000000 12 C 1.388531 0.000000 13 H 2.138680 1.082505 0.000000 14 H 1.083602 2.143194 2.456294 0.000000 15 H 2.151675 3.393562 4.280544 2.479246 0.000000 16 H 3.389245 3.862136 4.944538 4.287087 2.480317 17 H 3.857532 3.385767 4.286377 4.941118 4.284397 18 H 5.435766 4.144395 4.016558 6.164174 7.095638 19 H 4.083076 2.936543 2.827132 4.712071 5.788307 20 Br 4.809206 3.605037 3.577298 5.546310 6.400321 21 H 4.523057 3.398128 3.788132 5.487279 5.792972 16 17 18 19 20 16 H 0.000000 17 H 2.465293 0.000000 18 H 6.358281 4.296326 0.000000 19 H 5.505134 4.001926 1.749948 0.000000 20 Br 5.734747 3.853431 3.404019 3.890752 0.000000 21 H 4.574951 2.257348 2.237161 2.667900 2.463199 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5669148 0.5727894 0.4957609 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.1558721267 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.70D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.001025 -0.003101 0.001703 Rot= 1.000000 -0.000505 -0.000002 -0.000570 Ang= -0.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82981242 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000786153 0.002771983 -0.000197150 2 6 -0.000697126 -0.004148611 -0.001004448 3 6 -0.001094784 0.001536237 0.004005741 4 6 0.000996159 -0.000197554 -0.002770008 5 1 0.000000243 -0.000000073 -0.000001531 6 1 0.000010201 -0.000007667 0.000018751 7 1 0.000002609 -0.000006311 -0.000004061 8 6 0.000004455 0.000018823 -0.000000115 9 6 -0.000000165 0.000005366 -0.000026895 10 6 -0.000026716 -0.000013375 0.000009257 11 6 0.000018389 0.000013585 0.000030145 12 6 0.000017192 0.000003393 -0.000038064 13 1 -0.000014051 0.000002306 -0.000009404 14 1 -0.000001522 0.000000495 0.000000419 15 1 0.000000645 -0.000003212 0.000000131 16 1 -0.000000523 0.000000643 -0.000000570 17 1 0.000003356 0.000000081 0.000001457 18 1 -0.000001479 0.000003159 0.000003724 19 1 -0.000002176 0.000008672 -0.000005175 20 35 -0.000007344 0.000011222 -0.000002663 21 1 0.000006484 0.000000840 -0.000009540 ------------------------------------------------------------------- Cartesian Forces: Max 0.004148611 RMS 0.000937424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002585438 RMS 0.000426990 Search for a local minimum. Step number 7 out of a maximum of 115 on scan point 17 out of 61 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 3 4 5 6 7 DE= -3.53D-07 DEPred=-3.24D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 2.10D-02 DXMaxT set to 8.76D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00025 0.00232 0.01317 0.01667 0.02126 Eigenvalues --- 0.02158 0.02198 0.02229 0.02256 0.02340 Eigenvalues --- 0.02638 0.02845 0.03603 0.04774 0.05118 Eigenvalues --- 0.05379 0.05683 0.08793 0.10400 0.11321 Eigenvalues --- 0.12466 0.13211 0.14965 0.15488 0.15880 Eigenvalues --- 0.15946 0.16017 0.16187 0.16571 0.17523 Eigenvalues --- 0.20333 0.22000 0.22204 0.22643 0.23229 Eigenvalues --- 0.24641 0.29610 0.30848 0.32413 0.32956 Eigenvalues --- 0.33973 0.34502 0.34606 0.35043 0.35146 Eigenvalues --- 0.35342 0.35450 0.35575 0.35591 0.35654 Eigenvalues --- 0.36003 0.42700 0.42771 0.46403 0.47287 Eigenvalues --- 0.482371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.02080107D-07. 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 6 DidBck=T Rises=F RFO-DIIS coefs: 0.78437 0.34139 -0.12576 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00045090 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83719 -0.00002 -0.00006 -0.00006 -0.00012 2.83707 R2 2.63877 -0.00000 -0.00003 -0.00000 -0.00003 2.63874 R3 2.64236 0.00002 0.00002 0.00006 0.00008 2.64244 R4 2.91650 0.00002 -0.00000 0.00002 0.00002 2.91652 R5 3.83652 0.00001 0.00015 0.00005 0.00019 3.83671 R6 2.05178 -0.00001 -0.00001 -0.00001 -0.00002 2.05175 R7 2.89144 0.00003 0.00002 0.00006 0.00008 2.89152 R8 2.06615 0.00000 -0.00001 0.00001 0.00000 2.06616 R9 2.06734 -0.00000 0.00002 -0.00001 0.00000 2.06734 R10 2.06451 -0.00000 0.00000 -0.00001 -0.00000 2.06450 R11 2.06247 -0.00002 -0.00001 -0.00003 -0.00004 2.06243 R12 2.05828 -0.00001 0.00000 -0.00001 -0.00001 2.05826 R13 2.62809 0.00001 0.00002 0.00003 0.00005 2.62814 R14 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R15 2.62638 -0.00002 -0.00002 -0.00004 -0.00006 2.62632 R16 2.04756 0.00000 -0.00000 0.00000 -0.00000 2.04756 R17 2.63136 0.00002 0.00003 0.00003 0.00006 2.63142 R18 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R19 2.62394 -0.00002 -0.00003 -0.00004 -0.00007 2.62387 R20 2.04771 -0.00000 -0.00000 -0.00000 -0.00000 2.04771 R21 2.04564 -0.00001 -0.00001 -0.00001 -0.00003 2.04561 A1 2.07943 0.00000 0.00004 0.00003 0.00008 2.07950 A2 2.13564 0.00001 -0.00004 0.00002 -0.00002 2.13562 A3 2.06788 -0.00001 0.00000 -0.00005 -0.00005 2.06783 A4 2.03663 0.00004 0.00021 0.00008 0.00029 2.03692 A5 1.91538 -0.00094 -0.00019 0.00001 -0.00018 1.91520 A6 1.88410 0.00096 -0.00000 -0.00006 -0.00006 1.88404 A7 1.96324 -0.00007 -0.00004 0.00002 -0.00002 1.96322 A8 1.89432 0.00009 0.00001 -0.00009 -0.00008 1.89425 A9 1.74561 -0.00000 -0.00002 0.00002 0.00000 1.74561 A10 2.08051 0.00007 0.00018 0.00008 0.00026 2.08077 A11 1.86822 -0.00005 -0.00003 -0.00006 -0.00009 1.86814 A12 1.85499 0.00002 -0.00003 -0.00006 -0.00009 1.85490 A13 1.87719 0.00093 -0.00007 -0.00002 -0.00009 1.87709 A14 1.91610 -0.00097 -0.00005 -0.00001 -0.00006 1.91604 A15 1.85470 0.00000 -0.00001 0.00007 0.00006 1.85476 A16 1.90831 -0.00000 -0.00007 -0.00002 -0.00009 1.90822 A17 1.96730 0.00002 0.00012 0.00003 0.00014 1.96745 A18 1.94056 -0.00000 -0.00000 -0.00003 -0.00003 1.94053 A19 1.87871 -0.00001 -0.00005 -0.00000 -0.00006 1.87865 A20 1.88833 0.00000 0.00000 -0.00001 -0.00001 1.88832 A21 1.87799 -0.00000 0.00000 0.00004 0.00004 1.87803 A22 2.11097 0.00001 -0.00000 0.00004 0.00004 2.11101 A23 2.08415 -0.00001 0.00000 -0.00003 -0.00003 2.08412 A24 2.08807 -0.00000 -0.00000 -0.00001 -0.00001 2.08806 A25 2.09480 -0.00000 -0.00000 -0.00002 -0.00002 2.09478 A26 2.09065 0.00000 0.00001 0.00001 0.00002 2.09067 A27 2.09773 0.00000 -0.00000 0.00001 0.00001 2.09774 A28 2.08702 0.00000 0.00001 -0.00000 0.00001 2.08703 A29 2.09856 -0.00000 -0.00000 0.00000 -0.00000 2.09855 A30 2.09761 -0.00000 -0.00001 0.00000 -0.00001 2.09760 A31 2.09929 0.00000 -0.00001 0.00002 0.00000 2.09930 A32 2.09468 -0.00000 0.00000 -0.00002 -0.00002 2.09467 A33 2.08921 -0.00000 0.00001 0.00000 0.00001 2.08922 A34 2.10639 0.00000 0.00001 0.00001 0.00002 2.10641 A35 2.09343 0.00000 0.00001 -0.00001 -0.00000 2.09343 A36 2.08330 -0.00001 -0.00001 -0.00000 -0.00001 2.08329 D1 2.28084 0.00063 0.00067 -0.00006 0.00060 2.28144 D2 -1.74326 -0.00033 0.00062 0.00004 0.00066 -1.74260 D3 0.14327 -0.00029 0.00050 0.00005 0.00055 0.14382 D4 -0.83685 0.00062 0.00036 -0.00001 0.00036 -0.83650 D5 1.42223 -0.00033 0.00031 0.00010 0.00042 1.42265 D6 -2.97442 -0.00030 0.00020 0.00011 0.00031 -2.97411 D7 -3.11216 -0.00000 -0.00031 0.00016 -0.00014 -3.11230 D8 0.03029 -0.00000 -0.00038 0.00015 -0.00023 0.03007 D9 0.00647 0.00000 -0.00001 0.00011 0.00009 0.00656 D10 -3.13427 0.00000 -0.00009 0.00010 0.00001 -3.13426 D11 3.11277 0.00000 0.00032 -0.00019 0.00014 3.11291 D12 -0.04018 -0.00000 0.00032 -0.00033 -0.00001 -0.04019 D13 -0.00507 -0.00000 0.00002 -0.00013 -0.00010 -0.00518 D14 3.12516 -0.00001 0.00002 -0.00027 -0.00025 3.12491 D15 1.67552 -0.00259 -0.00000 0.00000 -0.00000 1.67551 D16 -2.47503 -0.00132 0.00001 -0.00002 -0.00002 -2.47504 D17 -0.49845 -0.00133 -0.00004 0.00001 -0.00003 -0.49848 D18 -0.56056 -0.00119 0.00011 -0.00011 0.00001 -0.56055 D19 1.57208 0.00007 0.00012 -0.00013 -0.00001 1.57207 D20 -2.73452 0.00006 0.00008 -0.00010 -0.00002 -2.73454 D21 -2.47543 -0.00121 0.00016 -0.00010 0.00006 -2.47537 D22 -0.34279 0.00006 0.00016 -0.00012 0.00005 -0.34275 D23 1.63379 0.00005 0.00012 -0.00009 0.00003 1.63382 D24 -3.09607 0.00052 -0.00062 -0.00006 -0.00068 -3.09675 D25 -1.00728 0.00052 -0.00066 -0.00006 -0.00072 -1.00800 D26 1.10319 0.00053 -0.00058 -0.00001 -0.00059 1.10260 D27 1.05893 -0.00026 -0.00065 -0.00002 -0.00067 1.05826 D28 -3.13546 -0.00026 -0.00069 -0.00002 -0.00071 -3.13618 D29 -1.02500 -0.00026 -0.00061 0.00003 -0.00058 -1.02558 D30 -0.95194 -0.00027 -0.00057 -0.00009 -0.00066 -0.95260 D31 1.13685 -0.00027 -0.00061 -0.00009 -0.00070 1.13615 D32 -3.03587 -0.00026 -0.00053 -0.00004 -0.00057 -3.03644 D33 -0.00401 -0.00000 -0.00001 -0.00000 -0.00001 -0.00402 D34 3.13829 -0.00000 -0.00003 -0.00004 -0.00007 3.13822 D35 3.13672 0.00000 0.00007 0.00001 0.00007 3.13680 D36 -0.00416 0.00000 0.00004 -0.00003 0.00002 -0.00414 D37 0.00004 -0.00000 0.00002 -0.00008 -0.00006 -0.00002 D38 -3.14006 -0.00000 0.00001 -0.00009 -0.00008 -3.14014 D39 3.14092 -0.00000 0.00004 -0.00005 -0.00000 3.14091 D40 0.00082 -0.00000 0.00003 -0.00006 -0.00003 0.00079 D41 0.00133 0.00000 -0.00001 0.00006 0.00005 0.00138 D42 -3.13761 0.00000 -0.00002 0.00011 0.00009 -3.13753 D43 3.14143 0.00000 -0.00000 0.00008 0.00007 3.14150 D44 0.00249 0.00000 -0.00001 0.00012 0.00011 0.00259 D45 0.00124 0.00000 -0.00001 0.00004 0.00003 0.00127 D46 -3.12906 0.00000 -0.00001 0.00019 0.00018 -3.12888 D47 3.14019 -0.00000 -0.00000 -0.00000 -0.00000 3.14019 D48 0.00989 0.00000 0.00000 0.00014 0.00015 0.01003 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002185 0.001800 NO RMS Displacement 0.000451 0.001200 YES Predicted change in Energy=-4.959443D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038457 -0.078957 -0.196458 2 6 0 0.246030 -0.002251 1.288455 3 6 0 1.651888 -0.364836 1.811944 4 6 0 2.661142 0.753919 2.078542 5 1 0 3.609931 0.316544 2.397970 6 1 0 2.858677 1.363003 1.194728 7 1 0 2.311456 1.420009 2.866179 8 6 0 -1.069810 -0.767769 -0.693562 9 6 0 -1.279789 -0.891828 -2.062763 10 6 0 -0.382667 -0.321978 -2.958282 11 6 0 0.723914 0.371583 -2.475094 12 6 0 0.932015 0.492548 -1.107626 13 1 0 1.790716 1.045037 -0.748216 14 1 0 1.425865 0.821918 -3.166942 15 1 0 -0.543562 -0.415324 -4.025609 16 1 0 -2.144511 -1.433120 -2.427834 17 1 0 -1.776267 -1.211097 -0.000301 18 1 0 1.513652 -0.913924 2.747270 19 1 0 2.070811 -1.078639 1.096541 20 35 0 -0.400147 1.794319 1.979044 21 1 0 -0.478241 -0.658128 1.761841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501312 0.000000 3 C 2.592020 1.543356 0.000000 4 C 3.570405 2.651188 1.530124 0.000000 5 H 4.432032 3.556471 2.154445 1.092489 0.000000 6 H 3.459522 2.949344 2.196069 1.091389 1.762739 7 H 4.097948 2.962773 2.175342 1.089186 1.767171 8 C 1.396363 2.499168 3.721230 4.890818 5.712554 9 C 2.425206 3.788156 4.887311 5.948935 6.728124 10 C 2.804295 4.304911 5.186165 5.982635 6.711034 11 C 2.421780 3.812142 4.447713 4.963329 5.663822 12 C 1.398318 2.540986 3.126854 3.634538 4.414908 13 H 2.153650 2.762407 2.925993 2.972028 3.706579 14 H 3.400037 4.682075 5.123356 5.389401 5.999483 15 H 3.887709 5.388261 6.236952 6.992705 7.684367 16 H 3.402667 4.644661 5.790475 6.941532 7.711246 17 H 2.147892 2.685495 3.968959 5.279533 6.090691 18 H 3.396897 2.136857 1.093363 2.132048 2.455696 19 H 2.608002 2.127267 1.093989 2.161269 2.451355 20 Br 2.904195 2.030301 2.983408 3.234783 4.294187 21 H 2.106502 1.085742 2.150809 3.456862 4.250622 6 7 8 9 10 6 H 0.000000 7 H 1.759673 0.000000 8 C 4.851684 5.375043 0.000000 9 C 5.729085 6.521971 1.390753 0.000000 10 C 5.531090 6.649598 2.408288 1.389789 0.000000 11 C 4.359785 5.669981 2.772982 2.404382 1.392486 12 C 3.125788 4.307455 2.401490 2.778644 2.411798 13 H 2.239794 3.670916 3.387013 3.861021 3.387730 14 H 4.622758 6.127033 3.856567 3.387728 2.150075 15 H 6.479938 7.682208 3.391710 2.149850 1.083415 16 H 6.780351 7.484823 2.146014 1.083521 2.149443 17 H 5.434776 5.643484 1.084542 2.145267 3.388555 18 H 3.066573 2.469387 4.305225 5.562394 6.041502 19 H 2.567486 3.071281 3.628306 4.608972 4.799342 20 Br 3.379514 2.877483 3.762388 4.932074 5.371797 21 H 3.942284 3.649743 2.528038 3.914676 4.733042 11 12 13 14 15 11 C 0.000000 12 C 1.388491 0.000000 13 H 2.138625 1.082491 0.000000 14 H 1.083600 2.143164 2.456244 0.000000 15 H 2.151700 3.393550 4.280515 2.479257 0.000000 16 H 3.389255 3.862145 4.944531 4.287081 2.480288 17 H 3.857510 3.385760 4.286360 4.941094 4.284381 18 H 5.435927 4.144478 4.016555 6.164314 7.095958 19 H 4.083363 2.936637 2.826938 4.712257 5.788899 20 Br 4.809058 3.605107 3.577604 5.546265 6.399918 21 H 4.522952 3.398046 3.788049 5.487172 5.792909 16 17 18 19 20 16 H 0.000000 17 H 2.465323 0.000000 18 H 6.358729 4.296630 0.000000 19 H 5.505980 4.002576 1.749989 0.000000 20 Br 5.734086 3.852796 3.404024 3.890800 0.000000 21 H 4.574981 2.257386 2.236994 2.667792 2.463284 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5666503 0.5728470 0.4957545 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.1475589872 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.70D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.000184 -0.000284 -0.000280 Rot= 1.000000 -0.000014 0.000011 -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) = -2923.82981247 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000818559 0.002793238 -0.000250054 2 6 -0.000704132 -0.004120723 -0.000969381 3 6 -0.001087556 0.001538120 0.003984515 4 6 0.000973708 -0.000213414 -0.002761255 5 1 0.000000567 -0.000000883 -0.000000817 6 1 -0.000000253 -0.000001324 -0.000000401 7 1 0.000001346 -0.000001570 -0.000001062 8 6 0.000000370 0.000000214 -0.000003586 9 6 -0.000000367 0.000000412 0.000000628 10 6 -0.000002768 0.000000212 0.000000435 11 6 0.000000300 0.000002878 0.000002430 12 6 -0.000000435 -0.000002409 -0.000005584 13 1 -0.000000142 0.000001281 -0.000001072 14 1 -0.000000350 0.000000115 -0.000000365 15 1 0.000000448 -0.000000261 0.000000181 16 1 -0.000001447 0.000001466 0.000001947 17 1 -0.000000684 0.000000570 0.000001859 18 1 -0.000000188 0.000000547 -0.000001793 19 1 0.000001569 0.000000901 0.000000235 20 35 0.000002023 0.000000023 0.000001710 21 1 -0.000000568 0.000000606 0.000001431 ------------------------------------------------------------------- Cartesian Forces: Max 0.004120723 RMS 0.000934301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002588464 RMS 0.000427324 Search for a local minimum. Step number 8 out of a maximum of 115 on scan point 17 out of 61 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 3 4 5 6 7 8 DE= -4.73D-08 DEPred=-4.96D-08 R= 9.55D-01 Trust test= 9.55D-01 RLast= 2.46D-03 DXMaxT set to 8.76D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00027 0.00234 0.01298 0.01639 0.02089 Eigenvalues --- 0.02152 0.02197 0.02224 0.02255 0.02343 Eigenvalues --- 0.02637 0.02843 0.03588 0.04758 0.05120 Eigenvalues --- 0.05381 0.05687 0.08791 0.10404 0.11342 Eigenvalues --- 0.12446 0.13215 0.15028 0.15498 0.15876 Eigenvalues --- 0.15947 0.16017 0.16159 0.16540 0.17812 Eigenvalues --- 0.20687 0.22034 0.22302 0.22569 0.22983 Eigenvalues --- 0.24672 0.29388 0.31071 0.32228 0.33136 Eigenvalues --- 0.34008 0.34493 0.34607 0.35041 0.35168 Eigenvalues --- 0.35352 0.35465 0.35575 0.35596 0.35649 Eigenvalues --- 0.36100 0.42654 0.42710 0.46352 0.47280 Eigenvalues --- 0.482471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-1.98319376D-08. 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 7 DidBck=T Rises=F RFO-DIIS coefs: 0.59805 0.33106 0.07089 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00044551 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83707 -0.00000 0.00003 -0.00003 -0.00000 2.83707 R2 2.63874 0.00000 -0.00001 -0.00000 -0.00001 2.63874 R3 2.64244 0.00000 -0.00002 0.00003 0.00001 2.64245 R4 2.91652 -0.00000 0.00000 0.00001 0.00001 2.91653 R5 3.83671 0.00000 -0.00006 0.00002 -0.00004 3.83668 R6 2.05175 0.00000 0.00001 -0.00000 0.00000 2.05176 R7 2.89152 0.00000 -0.00003 0.00003 0.00001 2.89152 R8 2.06616 -0.00000 -0.00000 0.00000 -0.00000 2.06615 R9 2.06734 -0.00000 0.00000 -0.00001 -0.00000 2.06734 R10 2.06450 -0.00000 0.00000 -0.00000 -0.00000 2.06450 R11 2.06243 -0.00000 0.00001 -0.00001 -0.00000 2.06242 R12 2.05826 -0.00000 0.00000 -0.00001 -0.00000 2.05826 R13 2.62814 -0.00000 -0.00000 0.00001 0.00001 2.62815 R14 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R15 2.62632 0.00000 0.00001 -0.00002 -0.00001 2.62631 R16 2.04756 -0.00000 -0.00000 -0.00000 -0.00000 2.04756 R17 2.63142 0.00000 -0.00001 0.00002 0.00001 2.63142 R18 2.04736 -0.00000 -0.00000 0.00000 -0.00000 2.04736 R19 2.62387 -0.00000 0.00001 -0.00002 -0.00001 2.62386 R20 2.04771 0.00000 0.00000 -0.00000 0.00000 2.04771 R21 2.04561 0.00000 0.00001 -0.00001 0.00000 2.04561 A1 2.07950 -0.00000 -0.00001 0.00001 -0.00001 2.07950 A2 2.13562 0.00000 -0.00001 0.00002 0.00001 2.13563 A3 2.06783 -0.00000 0.00002 -0.00003 -0.00000 2.06782 A4 2.03692 -0.00002 -0.00007 0.00004 -0.00004 2.03688 A5 1.91520 -0.00090 0.00003 0.00001 0.00004 1.91524 A6 1.88404 0.00098 0.00002 -0.00002 -0.00000 1.88404 A7 1.96322 -0.00007 0.00000 -0.00000 0.00000 1.96322 A8 1.89425 0.00011 0.00002 -0.00003 -0.00001 1.89424 A9 1.74561 -0.00001 0.00001 0.00000 0.00001 1.74563 A10 2.08077 0.00001 -0.00004 0.00002 -0.00002 2.08075 A11 1.86814 -0.00003 0.00002 -0.00002 0.00000 1.86814 A12 1.85490 0.00004 0.00002 -0.00001 0.00001 1.85491 A13 1.87709 0.00095 0.00002 -0.00000 0.00001 1.87711 A14 1.91604 -0.00095 0.00000 -0.00001 -0.00001 1.91603 A15 1.85476 -0.00001 -0.00002 0.00003 0.00001 1.85477 A16 1.90822 0.00000 0.00001 -0.00001 -0.00000 1.90822 A17 1.96745 -0.00000 -0.00002 0.00001 -0.00001 1.96743 A18 1.94053 -0.00000 0.00002 -0.00001 0.00000 1.94053 A19 1.87865 0.00000 -0.00001 0.00000 -0.00000 1.87865 A20 1.88832 0.00000 0.00001 -0.00000 0.00000 1.88833 A21 1.87803 0.00000 0.00000 0.00001 0.00002 1.87804 A22 2.11101 0.00000 -0.00002 0.00002 0.00000 2.11101 A23 2.08412 -0.00000 0.00002 -0.00002 -0.00000 2.08412 A24 2.08806 0.00000 0.00000 -0.00000 -0.00000 2.08806 A25 2.09478 0.00000 0.00001 -0.00001 -0.00000 2.09478 A26 2.09067 -0.00000 -0.00000 -0.00000 -0.00001 2.09066 A27 2.09774 0.00000 -0.00000 0.00001 0.00001 2.09775 A28 2.08703 -0.00000 0.00000 -0.00000 -0.00000 2.08703 A29 2.09855 0.00000 -0.00000 0.00001 0.00001 2.09856 A30 2.09760 -0.00000 -0.00000 -0.00000 -0.00001 2.09759 A31 2.09930 -0.00000 -0.00001 0.00001 -0.00000 2.09930 A32 2.09467 0.00000 0.00001 -0.00001 -0.00000 2.09467 A33 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A34 2.10641 0.00000 -0.00001 0.00001 0.00000 2.10641 A35 2.09343 0.00000 -0.00000 -0.00000 -0.00001 2.09342 A36 2.08329 -0.00000 0.00001 -0.00001 0.00000 2.08329 D1 2.28144 0.00063 -0.00065 -0.00004 -0.00069 2.28075 D2 -1.74260 -0.00034 -0.00068 0.00000 -0.00068 -1.74328 D3 0.14382 -0.00029 -0.00064 -0.00000 -0.00064 0.14318 D4 -0.83650 0.00063 -0.00063 -0.00003 -0.00066 -0.83715 D5 1.42265 -0.00034 -0.00066 0.00001 -0.00065 1.42200 D6 -2.97411 -0.00029 -0.00062 0.00000 -0.00062 -2.97473 D7 -3.11230 -0.00000 -0.00000 0.00006 0.00005 -3.11224 D8 0.03007 0.00000 -0.00000 0.00006 0.00005 0.03012 D9 0.00656 0.00000 -0.00002 0.00005 0.00003 0.00659 D10 -3.13426 0.00000 -0.00002 0.00005 0.00003 -3.13423 D11 3.11291 0.00000 0.00001 -0.00006 -0.00005 3.11286 D12 -0.04019 -0.00000 0.00003 -0.00013 -0.00011 -0.04030 D13 -0.00518 -0.00000 0.00003 -0.00005 -0.00002 -0.00520 D14 3.12491 -0.00000 0.00004 -0.00012 -0.00008 3.12483 D15 1.67551 -0.00259 0.00000 0.00000 -0.00000 1.67551 D16 -2.47504 -0.00132 0.00001 -0.00001 0.00000 -2.47504 D17 -0.49848 -0.00133 0.00001 0.00001 0.00002 -0.49846 D18 -0.56055 -0.00119 0.00002 -0.00005 -0.00003 -0.56058 D19 1.57207 0.00007 0.00003 -0.00006 -0.00003 1.57205 D20 -2.73454 0.00006 0.00002 -0.00003 -0.00001 -2.73455 D21 -2.47537 -0.00121 -0.00001 -0.00003 -0.00004 -2.47541 D22 -0.34275 0.00006 0.00000 -0.00004 -0.00004 -0.34278 D23 1.63382 0.00005 -0.00000 -0.00001 -0.00002 1.63380 D24 -3.09675 0.00052 -0.00004 0.00001 -0.00003 -3.09679 D25 -1.00800 0.00052 -0.00006 0.00001 -0.00005 -1.00805 D26 1.10260 0.00052 -0.00006 0.00002 -0.00004 1.10256 D27 1.05826 -0.00026 -0.00005 0.00002 -0.00003 1.05823 D28 -3.13618 -0.00026 -0.00007 0.00003 -0.00004 -3.13622 D29 -1.02558 -0.00026 -0.00007 0.00004 -0.00003 -1.02561 D30 -0.95260 -0.00027 -0.00004 -0.00001 -0.00005 -0.95265 D31 1.13615 -0.00027 -0.00006 -0.00001 -0.00006 1.13609 D32 -3.03644 -0.00027 -0.00006 0.00001 -0.00005 -3.03649 D33 -0.00402 0.00000 -0.00001 -0.00000 -0.00001 -0.00403 D34 3.13822 0.00000 0.00002 -0.00001 0.00001 3.13823 D35 3.13680 -0.00000 -0.00001 -0.00000 -0.00001 3.13679 D36 -0.00414 0.00000 0.00002 -0.00001 0.00001 -0.00413 D37 -0.00002 -0.00000 0.00002 -0.00004 -0.00002 -0.00005 D38 -3.14014 -0.00000 0.00004 -0.00006 -0.00002 -3.14016 D39 3.14091 -0.00000 -0.00000 -0.00004 -0.00004 3.14087 D40 0.00079 -0.00000 0.00002 -0.00005 -0.00003 0.00076 D41 0.00138 0.00000 -0.00001 0.00004 0.00003 0.00141 D42 -3.13753 0.00000 -0.00002 0.00004 0.00003 -3.13750 D43 3.14150 0.00000 -0.00003 0.00006 0.00002 3.14152 D44 0.00259 0.00000 -0.00004 0.00006 0.00002 0.00262 D45 0.00127 -0.00000 -0.00001 0.00001 -0.00001 0.00127 D46 -3.12888 0.00000 -0.00003 0.00008 0.00005 -3.12883 D47 3.14019 0.00000 -0.00001 0.00000 -0.00000 3.14018 D48 0.01003 0.00000 -0.00002 0.00008 0.00005 0.01009 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001668 0.001800 YES RMS Displacement 0.000445 0.001200 YES Predicted change in Energy=-3.176497D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5013 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3964 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3983 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5434 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0303 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0857 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5301 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0934 -DE/DX = 0.0 ! ! R9 R(3,19) 1.094 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0925 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0914 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0892 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3908 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3898 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3925 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3885 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0825 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.1468 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.3619 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.4778 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.7067 -DE/DX = 0.0 ! ! A5 A(1,2,20) 109.7327 -DE/DX = -0.0009 ! ! A6 A(1,2,21) 107.9475 -DE/DX = 0.001 ! ! A7 A(3,2,20) 112.4841 -DE/DX = -0.0001 ! ! A8 A(3,2,21) 108.5323 -DE/DX = 0.0001 ! ! A9 A(20,2,21) 100.0163 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.2192 -DE/DX = 0.0 ! ! A11 A(2,3,18) 107.0363 -DE/DX = 0.0 ! ! A12 A(2,3,19) 106.2778 -DE/DX = 0.0 ! ! A13 A(4,3,18) 107.5495 -DE/DX = 0.0009 ! ! A14 A(4,3,19) 109.7807 -DE/DX = -0.001 ! ! A15 A(18,3,19) 106.2697 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.333 -DE/DX = 0.0 ! ! A17 A(3,4,6) 112.7263 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.1843 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.6387 -DE/DX = 0.0 ! ! A20 A(5,4,7) 108.193 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.603 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.9518 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.4112 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.637 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.0222 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7863 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.1915 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.578 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2383 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1836 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.2808 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0157 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.7033 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6885 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.9446 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.3636 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 130.7168 -DE/DX = 0.0006 ! ! D2 D(8,1,2,20) -99.8438 -DE/DX = -0.0003 ! ! D3 D(8,1,2,21) 8.2405 -DE/DX = -0.0003 ! ! D4 D(12,1,2,3) -47.9277 -DE/DX = 0.0006 ! ! D5 D(12,1,2,20) 81.5117 -DE/DX = -0.0003 ! ! D6 D(12,1,2,21) -170.404 -DE/DX = -0.0003 ! ! D7 D(2,1,8,9) -178.3215 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.7227 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.3759 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.5799 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 178.3564 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -2.3027 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.2968 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 179.0441 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 95.9999 -DE/DX = -0.0026 ! ! D16 D(1,2,3,18) -141.8096 -DE/DX = -0.0013 ! ! D17 D(1,2,3,19) -28.5606 -DE/DX = -0.0013 ! ! D18 D(20,2,3,4) -32.1173 -DE/DX = -0.0012 ! ! D19 D(20,2,3,18) 90.0732 -DE/DX = 0.0001 ! ! D20 D(20,2,3,19) -156.6778 -DE/DX = 0.0001 ! ! D21 D(21,2,3,4) -141.8284 -DE/DX = -0.0012 ! ! D22 D(21,2,3,18) -19.6379 -DE/DX = 0.0001 ! ! D23 D(21,2,3,19) 93.6111 -DE/DX = 0.0001 ! ! D24 D(2,3,4,5) -177.4308 -DE/DX = 0.0005 ! ! D25 D(2,3,4,6) -57.7544 -DE/DX = 0.0005 ! ! D26 D(2,3,4,7) 63.1741 -DE/DX = 0.0005 ! ! D27 D(18,3,4,5) 60.6337 -DE/DX = -0.0003 ! ! D28 D(18,3,4,6) -179.6898 -DE/DX = -0.0003 ! ! D29 D(18,3,4,7) -58.7613 -DE/DX = -0.0003 ! ! D30 D(19,3,4,5) -54.58 -DE/DX = -0.0003 ! ! D31 D(19,3,4,6) 65.0965 -DE/DX = -0.0003 ! ! D32 D(19,3,4,7) -173.975 -DE/DX = -0.0003 ! ! D33 D(1,8,9,10) -0.2305 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.807 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.7252 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.2373 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.0014 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.9169 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.9609 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) 0.0455 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.0791 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.7669 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.9946 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.1486 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) 0.073 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -179.2716 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.9196 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.5749 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01762735 RMS(Int)= 0.00824414 Iteration 2 RMS(Cart)= 0.00019151 RMS(Int)= 0.00824322 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00824322 Iteration 1 RMS(Cart)= 0.01144929 RMS(Int)= 0.00536391 Iteration 2 RMS(Cart)= 0.00744218 RMS(Int)= 0.00594241 Iteration 3 RMS(Cart)= 0.00483947 RMS(Int)= 0.00682585 Iteration 4 RMS(Cart)= 0.00314805 RMS(Int)= 0.00754374 Iteration 5 RMS(Cart)= 0.00204828 RMS(Int)= 0.00805494 Iteration 6 RMS(Cart)= 0.00133295 RMS(Int)= 0.00840275 Iteration 7 RMS(Cart)= 0.00086753 RMS(Int)= 0.00863472 Iteration 8 RMS(Cart)= 0.00056467 RMS(Int)= 0.00878789 Iteration 9 RMS(Cart)= 0.00036755 RMS(Int)= 0.00888845 Iteration 10 RMS(Cart)= 0.00023926 RMS(Int)= 0.00895428 Iteration 11 RMS(Cart)= 0.00015575 RMS(Int)= 0.00899727 Iteration 12 RMS(Cart)= 0.00010139 RMS(Int)= 0.00902532 Iteration 13 RMS(Cart)= 0.00006600 RMS(Int)= 0.00904361 Iteration 14 RMS(Cart)= 0.00004296 RMS(Int)= 0.00905552 Iteration 15 RMS(Cart)= 0.00002797 RMS(Int)= 0.00906328 Iteration 16 RMS(Cart)= 0.00001821 RMS(Int)= 0.00906833 Iteration 17 RMS(Cart)= 0.00001185 RMS(Int)= 0.00907163 Iteration 18 RMS(Cart)= 0.00000772 RMS(Int)= 0.00907377 Iteration 19 RMS(Cart)= 0.00000502 RMS(Int)= 0.00907516 Iteration 20 RMS(Cart)= 0.00000327 RMS(Int)= 0.00907607 Iteration 21 RMS(Cart)= 0.00000213 RMS(Int)= 0.00907666 Iteration 22 RMS(Cart)= 0.00000139 RMS(Int)= 0.00907705 Iteration 23 RMS(Cart)= 0.00000090 RMS(Int)= 0.00907730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045982 -0.063173 -0.218243 2 6 0 0.269166 0.034981 1.263159 3 6 0 1.669914 -0.354231 1.781278 4 6 0 2.661875 0.751441 2.149745 5 1 0 3.603236 0.300136 2.471795 6 1 0 2.883034 1.415867 1.312323 7 1 0 2.282273 1.365054 2.965899 8 6 0 -1.067334 -0.759154 -0.693645 9 6 0 -1.291674 -0.903047 -2.058644 10 6 0 -0.404112 -0.346194 -2.971717 11 6 0 0.707359 0.354366 -2.510280 12 6 0 0.929805 0.495133 -1.146957 13 1 0 1.792104 1.052866 -0.804626 14 1 0 1.401909 0.794681 -3.215932 15 1 0 -0.576187 -0.455013 -4.035846 16 1 0 -2.160105 -1.449597 -2.406721 17 1 0 -1.766395 -1.192416 0.013365 18 1 0 1.524583 -0.930464 2.699086 19 1 0 2.085356 -1.048669 1.045040 20 35 0 -0.372981 1.811754 2.006841 21 1 0 -0.458249 -0.633293 1.713909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501332 0.000000 3 C 2.592287 1.543382 0.000000 4 C 3.621306 2.650360 1.530447 0.000000 5 H 4.474635 3.556281 2.154703 1.092499 0.000000 6 H 3.546697 2.956615 2.196549 1.091626 1.762930 7 H 4.144826 2.953136 2.175833 1.089370 1.767239 8 C 1.396377 2.499193 3.712376 4.926841 5.740760 9 C 2.425240 3.788205 4.880288 6.006532 6.777365 10 C 2.804337 4.304972 5.185809 6.069140 6.790317 11 C 2.421816 3.812200 4.454896 5.068889 5.762822 12 C 1.398341 2.541032 3.137474 3.732828 4.503401 13 H 2.153679 2.762457 2.946482 3.094457 3.818604 14 H 3.400087 4.682148 5.134582 5.511793 6.118876 15 H 3.887767 5.388337 6.236511 7.085345 7.770922 16 H 3.402709 4.644713 5.779984 6.989810 7.750973 17 H 2.147916 2.685516 3.954275 5.286991 6.091349 18 H 3.383676 2.137766 1.093406 2.103334 2.426280 19 H 2.593479 2.126128 1.094022 2.189326 2.481707 20 Br 2.939707 2.030354 2.985932 3.217925 4.279191 21 H 2.076655 1.085771 2.147438 3.441311 4.235722 6 7 8 9 10 6 H 0.000000 7 H 1.760059 0.000000 8 C 4.935589 5.396701 0.000000 9 C 5.845424 6.569886 1.390776 0.000000 10 C 5.680070 6.737976 2.408322 1.389804 0.000000 11 C 4.524671 5.787087 2.773018 2.404412 1.392507 12 C 3.272754 4.416052 2.401518 2.778678 2.411828 13 H 2.409019 3.815047 3.387052 3.861068 3.387775 14 H 4.804654 6.270199 3.856617 3.387770 2.150105 15 H 6.638473 7.778680 3.391760 2.149880 1.083431 16 H 6.890242 7.518113 2.146041 1.083534 2.149472 17 H 5.487042 5.625817 1.084558 2.145301 3.388602 18 H 3.045286 2.432012 4.272939 5.528838 6.018243 19 H 2.604164 3.091041 3.611966 4.588942 4.777579 20 Br 3.352718 2.858270 3.792666 4.974164 5.426210 21 H 3.940115 3.615429 2.486592 3.872921 4.694725 11 12 13 14 15 11 C 0.000000 12 C 1.388506 0.000000 13 H 2.138651 1.082505 0.000000 14 H 1.083615 2.143191 2.456279 0.000000 15 H 2.151729 3.393593 4.280571 2.479286 0.000000 16 H 3.389300 3.862191 4.944592 4.287138 2.480331 17 H 3.857561 3.385803 4.286411 4.941160 4.284445 18 H 5.427351 4.144651 4.034993 6.162679 7.070969 19 H 4.062965 2.919499 2.814909 4.692645 5.766424 20 Br 4.867802 3.657483 3.628754 5.609102 6.457058 21 H 4.491980 3.374106 3.774949 5.459178 5.753727 16 17 18 19 20 16 H 0.000000 17 H 2.465354 0.000000 18 H 6.317887 4.255849 0.000000 19 H 5.486286 3.990112 1.750516 0.000000 20 Br 5.771460 3.865306 3.405835 3.892365 0.000000 21 H 4.532357 2.217141 2.233945 2.662676 2.464008 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5846728 0.5615475 0.4872814 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 743.7855150893 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.85D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.009817 0.013629 0.011633 Rot= 0.999996 0.000431 -0.002046 0.001915 Ang= 0.32 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82835662 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002087804 0.007038447 -0.001178733 2 6 -0.004043942 -0.009582535 -0.000094607 3 6 -0.002075520 0.002313935 0.008924099 4 6 0.002922574 -0.000068326 -0.006914198 5 1 0.000054253 -0.000032494 -0.000029870 6 1 0.000207332 0.000443901 -0.000168802 7 1 -0.000250252 -0.000555617 -0.000311258 8 6 -0.000033317 0.000163924 -0.000054179 9 6 0.000036837 -0.000103275 0.000058259 10 6 0.000048309 0.000048457 0.000088400 11 6 0.000228434 0.000043867 -0.000149026 12 6 -0.000368436 0.000058390 -0.000144734 13 1 0.000375317 0.000153600 0.000427615 14 1 -0.000013743 -0.000018511 -0.000034626 15 1 0.000001823 0.000003277 0.000013436 16 1 0.000017075 -0.000002529 0.000016603 17 1 -0.000048552 0.000024421 -0.000002652 18 1 -0.001896456 -0.002249049 -0.001149506 19 1 0.002291759 0.002114526 0.000358244 20 35 0.000163054 -0.000827846 -0.002695638 21 1 0.000295647 0.001033436 0.003041171 ------------------------------------------------------------------- Cartesian Forces: Max 0.009582535 RMS 0.002352740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007046421 RMS 0.001404214 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 18 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00027 0.00234 0.01298 0.01638 0.02089 Eigenvalues --- 0.02152 0.02197 0.02224 0.02255 0.02343 Eigenvalues --- 0.02635 0.02842 0.03579 0.04780 0.05086 Eigenvalues --- 0.05382 0.05685 0.08769 0.10326 0.11371 Eigenvalues --- 0.12454 0.13223 0.15013 0.15499 0.15875 Eigenvalues --- 0.15948 0.16017 0.16157 0.16546 0.17923 Eigenvalues --- 0.20697 0.22035 0.22286 0.22544 0.22985 Eigenvalues --- 0.24755 0.29382 0.31032 0.32218 0.33147 Eigenvalues --- 0.34009 0.34499 0.34607 0.35044 0.35167 Eigenvalues --- 0.35350 0.35466 0.35575 0.35596 0.35649 Eigenvalues --- 0.36106 0.42657 0.42711 0.46352 0.47281 Eigenvalues --- 0.482481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.13921884D-03 EMin= 2.71722170D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04525896 RMS(Int)= 0.00089140 Iteration 2 RMS(Cart)= 0.00113842 RMS(Int)= 0.00013152 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00013152 Iteration 1 RMS(Cart)= 0.00001163 RMS(Int)= 0.00000541 Iteration 2 RMS(Cart)= 0.00000756 RMS(Int)= 0.00000599 Iteration 3 RMS(Cart)= 0.00000492 RMS(Int)= 0.00000689 Iteration 4 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000761 Iteration 5 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000812 Iteration 6 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000847 Iteration 7 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83711 0.00012 0.00000 -0.00099 -0.00099 2.83611 R2 2.63877 -0.00015 0.00000 -0.00111 -0.00111 2.63766 R3 2.64248 -0.00002 0.00000 0.00024 0.00024 2.64272 R4 2.91657 0.00088 0.00000 0.00676 0.00676 2.92333 R5 3.83681 -0.00176 0.00000 -0.00027 -0.00027 3.83654 R6 2.05181 0.00043 0.00000 -0.00014 -0.00014 2.05167 R7 2.89212 -0.00004 0.00000 -0.00171 -0.00171 2.89042 R8 2.06624 0.00047 0.00000 -0.00021 -0.00021 2.06603 R9 2.06740 -0.00071 0.00000 -0.00107 -0.00107 2.06633 R10 2.06452 0.00005 0.00000 0.00028 0.00028 2.06481 R11 2.06287 0.00044 0.00000 0.00049 0.00049 2.06336 R12 2.05861 -0.00046 0.00000 -0.00037 -0.00037 2.05824 R13 2.62818 -0.00002 0.00000 -0.00027 -0.00027 2.62792 R14 2.04952 0.00002 0.00000 0.00028 0.00028 2.04980 R15 2.62635 0.00018 0.00000 0.00030 0.00030 2.62665 R16 2.04758 -0.00002 0.00000 -0.00007 -0.00007 2.04751 R17 2.63146 0.00003 0.00000 0.00050 0.00050 2.63195 R18 2.04739 -0.00001 0.00000 -0.00014 -0.00014 2.04724 R19 2.62390 -0.00002 0.00000 -0.00059 -0.00059 2.62330 R20 2.04774 0.00001 0.00000 0.00009 0.00009 2.04782 R21 2.04564 0.00051 0.00000 0.00107 0.00107 2.04671 A1 2.07950 0.00091 0.00000 0.00413 0.00412 2.08362 A2 2.13563 -0.00113 0.00000 -0.00478 -0.00479 2.13084 A3 2.06782 0.00022 0.00000 0.00073 0.00073 2.06856 A4 2.03720 -0.00173 0.00000 -0.00803 -0.00842 2.02878 A5 1.95155 -0.00436 0.00000 -0.03642 -0.03647 1.91508 A6 1.84398 0.00487 0.00000 0.03721 0.03726 1.88124 A7 1.96575 0.00292 0.00000 0.00726 0.00667 1.97242 A8 1.88963 -0.00068 0.00000 0.00961 0.00938 1.89901 A9 1.74636 -0.00042 0.00000 -0.00352 -0.00317 1.74319 A10 2.07932 0.00032 0.00000 0.00299 0.00274 2.08206 A11 1.86927 -0.00189 0.00000 -0.00136 -0.00169 1.86758 A12 1.85334 0.00193 0.00000 0.00650 0.00626 1.85961 A13 1.83879 0.00415 0.00000 0.03210 0.03210 1.87088 A14 1.95463 -0.00438 0.00000 -0.03601 -0.03588 1.91875 A15 1.85547 -0.00014 0.00000 -0.00351 -0.00320 1.85227 A16 1.90818 0.00004 0.00000 -0.00037 -0.00037 1.90781 A17 1.96746 0.00054 0.00000 0.00014 0.00014 1.96760 A18 1.94063 -0.00083 0.00000 0.00143 0.00143 1.94206 A19 1.87864 -0.00014 0.00000 0.00142 0.00142 1.88006 A20 1.88819 0.00028 0.00000 0.00052 0.00052 1.88870 A21 1.87810 0.00013 0.00000 -0.00314 -0.00314 1.87496 A22 2.11101 -0.00023 0.00000 -0.00078 -0.00078 2.11023 A23 2.08412 0.00013 0.00000 0.00025 0.00025 2.08436 A24 2.08806 0.00009 0.00000 0.00053 0.00053 2.08859 A25 2.09478 0.00005 0.00000 0.00042 0.00042 2.09520 A26 2.09066 -0.00004 0.00000 -0.00051 -0.00051 2.09015 A27 2.09774 -0.00001 0.00000 0.00009 0.00009 2.09783 A28 2.08703 0.00013 0.00000 0.00020 0.00020 2.08723 A29 2.09856 -0.00006 0.00000 0.00039 0.00039 2.09895 A30 2.09759 -0.00007 0.00000 -0.00059 -0.00059 2.09700 A31 2.09930 -0.00026 0.00000 -0.00089 -0.00089 2.09841 A32 2.09467 0.00009 0.00000 0.00032 0.00032 2.09499 A33 2.08922 0.00017 0.00000 0.00057 0.00057 2.08979 A34 2.10642 0.00008 0.00000 0.00033 0.00033 2.10674 A35 2.09342 -0.00033 0.00000 -0.00068 -0.00069 2.09274 A36 2.08329 0.00025 0.00000 0.00041 0.00040 2.08370 D1 2.25522 0.00121 0.00000 0.06487 0.06468 2.31989 D2 -1.72897 -0.00065 0.00000 0.03021 0.03065 -1.69832 D3 0.15443 -0.00049 0.00000 0.02973 0.02947 0.18391 D4 -0.86269 0.00121 0.00000 0.06093 0.06074 -0.80195 D5 1.43631 -0.00064 0.00000 0.02628 0.02672 1.46303 D6 -2.96347 -0.00048 0.00000 0.02579 0.02554 -2.93793 D7 -3.11224 0.00010 0.00000 -0.00623 -0.00624 -3.11849 D8 0.03012 0.00006 0.00000 -0.00715 -0.00716 0.02296 D9 0.00659 0.00007 0.00000 -0.00253 -0.00253 0.00406 D10 -3.13423 0.00003 0.00000 -0.00345 -0.00344 -3.13768 D11 3.11286 -0.00007 0.00000 0.00630 0.00629 3.11915 D12 -0.04030 0.00002 0.00000 0.01227 0.01227 -0.02803 D13 -0.00520 -0.00007 0.00000 0.00235 0.00235 -0.00285 D14 3.12483 0.00002 0.00000 0.00832 0.00832 3.13315 D15 1.78023 -0.00705 0.00000 0.00000 0.00000 1.78023 D16 -2.42159 -0.00287 0.00000 0.04338 0.04333 -2.37826 D17 -0.44442 -0.00300 0.00000 0.04177 0.04180 -0.40261 D18 -0.51222 -0.00181 0.00000 0.05512 0.05521 -0.45701 D19 1.56915 0.00236 0.00000 0.09850 0.09854 1.66769 D20 -2.73687 0.00224 0.00000 0.09689 0.09701 -2.63985 D21 -2.42662 -0.00238 0.00000 0.05030 0.05029 -2.37632 D22 -0.34525 0.00179 0.00000 0.09368 0.09362 -0.25163 D23 1.63192 0.00167 0.00000 0.09207 0.09210 1.72402 D24 -3.11800 0.00064 0.00000 0.02323 0.02324 -3.09476 D25 -1.02929 0.00083 0.00000 0.02486 0.02487 -1.00442 D26 1.08149 0.00078 0.00000 0.02194 0.02194 1.10343 D27 1.06827 -0.00042 0.00000 -0.00271 -0.00289 1.06538 D28 -3.12621 -0.00022 0.00000 -0.00108 -0.00126 -3.12747 D29 -1.01543 -0.00028 0.00000 -0.00400 -0.00418 -1.01961 D30 -0.94148 -0.00048 0.00000 0.00074 0.00092 -0.94055 D31 1.14723 -0.00028 0.00000 0.00237 0.00255 1.14979 D32 -3.02518 -0.00033 0.00000 -0.00055 -0.00037 -3.02554 D33 -0.00403 -0.00004 0.00000 0.00064 0.00063 -0.00339 D34 3.13823 -0.00003 0.00000 -0.00007 -0.00007 3.13817 D35 3.13679 0.00000 0.00000 0.00156 0.00155 3.13834 D36 -0.00413 0.00001 0.00000 0.00085 0.00085 -0.00328 D37 -0.00005 0.00000 0.00000 0.00148 0.00148 0.00143 D38 -3.14016 -0.00000 0.00000 -0.00014 -0.00014 -3.14030 D39 3.14087 -0.00000 0.00000 0.00219 0.00219 -3.14013 D40 0.00076 -0.00000 0.00000 0.00057 0.00056 0.00132 D41 0.00141 -0.00000 0.00000 -0.00165 -0.00165 -0.00024 D42 -3.13750 -0.00001 0.00000 -0.00386 -0.00386 -3.14136 D43 3.14152 0.00000 0.00000 -0.00003 -0.00003 3.14149 D44 0.00262 -0.00001 0.00000 -0.00224 -0.00224 0.00038 D45 0.00127 0.00004 0.00000 -0.00029 -0.00029 0.00098 D46 -3.12883 -0.00005 0.00000 -0.00622 -0.00622 -3.13505 D47 3.14018 0.00004 0.00000 0.00191 0.00191 -3.14109 D48 0.01009 -0.00004 0.00000 -0.00402 -0.00402 0.00607 Item Value Threshold Converged? Maximum Force 0.003068 0.000450 NO RMS Force 0.000789 0.000300 NO Maximum Displacement 0.154000 0.001800 NO RMS Displacement 0.045417 0.001200 NO Predicted change in Energy=-6.052981D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042337 -0.088397 -0.209033 2 6 0 0.264251 0.001788 1.272534 3 6 0 1.684692 -0.350212 1.774065 4 6 0 2.647160 0.778076 2.148399 5 1 0 3.611683 0.350711 2.432889 6 1 0 2.821834 1.474150 1.325490 7 1 0 2.269459 1.356584 2.990399 8 6 0 -1.088826 -0.747390 -0.693214 9 6 0 -1.311717 -0.873472 -2.060065 10 6 0 -0.404330 -0.336279 -2.965644 11 6 0 0.727087 0.325617 -2.494903 12 6 0 0.947546 0.448618 -1.129858 13 1 0 1.828753 0.971372 -0.778799 14 1 0 1.439121 0.747360 -3.194517 15 1 0 -0.575137 -0.431431 -4.031210 16 1 0 -2.194476 -1.391549 -2.415443 17 1 0 -1.802507 -1.166309 0.008039 18 1 0 1.564168 -0.979437 2.659979 19 1 0 2.136397 -0.986948 1.008442 20 35 0 -0.397177 1.795211 1.956574 21 1 0 -0.450759 -0.657034 1.755705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500806 0.000000 3 C 2.588157 1.546962 0.000000 4 C 3.618475 2.654810 1.529543 0.000000 5 H 4.462376 3.559982 2.153749 1.092648 0.000000 6 H 3.538632 2.951589 2.196043 1.091883 1.764174 7 H 4.157452 2.967725 2.175907 1.089171 1.767530 8 C 1.395791 2.501250 3.733312 4.935524 5.750924 9 C 2.424072 3.788928 4.894162 6.009283 6.776809 10 C 2.803545 4.303887 5.179677 6.058615 6.763467 11 C 2.421878 3.809549 4.426944 5.044963 5.710049 12 C 1.398467 2.537328 3.100690 3.707317 4.449762 13 H 2.153841 2.756035 2.878273 3.045594 3.725454 14 H 3.400384 4.678754 5.094288 5.477869 6.045251 15 H 3.886899 5.387202 6.230139 7.073448 7.741175 16 H 3.401438 4.646278 5.803818 6.998382 7.762299 17 H 2.147664 2.689775 3.993172 5.306723 6.123292 18 H 3.367662 2.139530 1.093295 2.126837 2.452180 19 H 2.583550 2.133606 1.093457 2.162334 2.448439 20 Br 2.903618 2.030212 2.995050 3.215486 4.287705 21 H 2.103969 1.085699 2.157460 3.436692 4.239997 6 7 8 9 10 6 H 0.000000 7 H 1.758084 0.000000 8 C 4.929875 5.410526 0.000000 9 C 5.836057 6.580666 1.390633 0.000000 10 C 5.665653 6.744582 2.408628 1.389964 0.000000 11 C 4.505829 5.790539 2.773981 2.404916 1.392770 12 C 3.254751 4.421354 2.401646 2.778035 2.411171 13 H 2.380552 3.814376 3.387291 3.861042 3.388053 14 H 4.782320 6.270072 3.857631 3.388390 2.150575 15 H 6.623057 7.784068 3.392038 2.150200 1.083355 16 H 6.882599 7.530078 2.145571 1.083495 2.149637 17 H 5.485638 5.642727 1.084706 2.145619 3.389194 18 H 3.063115 2.462440 4.282069 5.528178 5.994687 19 H 2.574363 3.072133 3.654461 4.617154 4.761515 20 Br 3.295964 2.893465 3.736920 4.908323 5.363910 21 H 3.928982 3.602599 2.532290 3.917677 4.732460 11 12 13 14 15 11 C 0.000000 12 C 1.388193 0.000000 13 H 2.139084 1.083070 0.000000 14 H 1.083660 2.143294 2.457170 0.000000 15 H 2.151545 3.392770 4.280738 2.479282 0.000000 16 H 3.389765 3.861508 4.944530 4.287764 2.480884 17 H 3.858679 3.386088 4.286589 4.942332 4.285091 18 H 5.382999 4.096636 3.962431 6.105128 7.046200 19 H 3.997801 2.836643 2.669063 4.599879 5.749705 20 Br 4.820718 3.625969 3.621566 5.568098 6.390865 21 H 4.518915 3.391784 3.777777 5.481667 5.792646 16 17 18 19 20 16 H 0.000000 17 H 2.465286 0.000000 18 H 6.329071 4.289779 0.000000 19 H 5.535626 4.067916 1.747877 0.000000 20 Br 5.700899 3.813442 3.469917 3.880510 0.000000 21 H 4.580232 2.267359 2.231947 2.713047 2.461041 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5717294 0.5732064 0.4932313 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 745.8977492165 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.74D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.012096 -0.018824 -0.025493 Rot= 0.999996 0.001789 0.002297 -0.000323 Ang= 0.34 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82900208 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001057383 0.003688794 -0.000578302 2 6 -0.000475141 -0.005410262 -0.000881740 3 6 -0.001622639 0.001040428 0.004726665 4 6 0.001367554 0.000637998 -0.003315650 5 1 -0.000056683 0.000018780 0.000034139 6 1 -0.000140653 -0.000207826 -0.000150762 7 1 -0.000032905 -0.000084085 0.000108712 8 6 -0.000189842 -0.000117014 0.000021077 9 6 -0.000031002 -0.000039031 -0.000126584 10 6 0.000124455 0.000110360 0.000109893 11 6 -0.000153165 -0.000129657 -0.000174546 12 6 0.000104724 -0.000096425 0.000284979 13 1 -0.000057095 0.000121853 0.000077326 14 1 -0.000073074 0.000027133 0.000014682 15 1 -0.000047143 -0.000054889 -0.000023363 16 1 0.000008604 -0.000017578 -0.000061276 17 1 0.000010480 0.000130721 -0.000067607 18 1 -0.000358337 -0.000335862 -0.000153369 19 1 0.000139258 0.000432562 0.000031571 20 35 0.000243633 0.000083824 -0.000282439 21 1 0.000181587 0.000200176 0.000406593 ------------------------------------------------------------------- Cartesian Forces: Max 0.005410262 RMS 0.001168171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003300599 RMS 0.000567259 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 18 out of 61 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= -6.45D-04 DEPred=-6.05D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 1.4733D+00 7.6002D-01 Trust test= 1.07D+00 RLast= 2.53D-01 DXMaxT set to 8.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.00234 0.01208 0.01620 0.02082 Eigenvalues --- 0.02151 0.02197 0.02224 0.02256 0.02343 Eigenvalues --- 0.02636 0.02843 0.03583 0.04770 0.05056 Eigenvalues --- 0.05365 0.05662 0.08762 0.10336 0.11071 Eigenvalues --- 0.12512 0.13211 0.14964 0.15521 0.15869 Eigenvalues --- 0.15948 0.16017 0.16147 0.16594 0.17810 Eigenvalues --- 0.20671 0.22032 0.22326 0.22666 0.22981 Eigenvalues --- 0.24812 0.29478 0.31171 0.32264 0.33135 Eigenvalues --- 0.34014 0.34478 0.34607 0.35055 0.35168 Eigenvalues --- 0.35434 0.35466 0.35575 0.35597 0.35670 Eigenvalues --- 0.36106 0.42658 0.42712 0.46354 0.47280 Eigenvalues --- 0.482721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.75980346D-05 EMin= 2.80680770D-04 Quartic linear search produced a step of 0.14990. Iteration 1 RMS(Cart)= 0.04208810 RMS(Int)= 0.00048310 Iteration 2 RMS(Cart)= 0.00074325 RMS(Int)= 0.00002436 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00002436 Iteration 1 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83611 0.00019 -0.00015 0.00080 0.00065 2.83676 R2 2.63766 0.00025 -0.00017 0.00003 -0.00014 2.63753 R3 2.64272 -0.00019 0.00004 -0.00013 -0.00010 2.64262 R4 2.92333 -0.00058 0.00101 -0.00077 0.00025 2.92358 R5 3.83654 -0.00010 -0.00004 -0.00112 -0.00116 3.83538 R6 2.05167 -0.00006 -0.00002 -0.00030 -0.00032 2.05135 R7 2.89042 0.00017 -0.00026 0.00033 0.00007 2.89049 R8 2.06603 0.00011 -0.00003 0.00020 0.00016 2.06619 R9 2.06633 -0.00022 -0.00016 -0.00030 -0.00046 2.06587 R10 2.06481 -0.00005 0.00004 -0.00017 -0.00012 2.06468 R11 2.06336 -0.00004 0.00007 -0.00024 -0.00017 2.06319 R12 2.05824 0.00005 -0.00006 0.00012 0.00006 2.05830 R13 2.62792 0.00011 -0.00004 0.00103 0.00098 2.62890 R14 2.04980 -0.00010 0.00004 -0.00034 -0.00029 2.04950 R15 2.62665 -0.00008 0.00005 -0.00074 -0.00069 2.62596 R16 2.04751 0.00002 -0.00001 0.00006 0.00005 2.04756 R17 2.63195 -0.00011 0.00007 0.00018 0.00025 2.63221 R18 2.04724 0.00004 -0.00002 0.00011 0.00009 2.04733 R19 2.62330 0.00019 -0.00009 -0.00003 -0.00012 2.62319 R20 2.04782 -0.00005 0.00001 -0.00012 -0.00011 2.04771 R21 2.04671 0.00004 0.00016 0.00001 0.00017 2.04687 A1 2.08362 0.00019 0.00062 0.00002 0.00064 2.08426 A2 2.13084 -0.00021 -0.00072 -0.00059 -0.00131 2.12954 A3 2.06856 0.00001 0.00011 0.00053 0.00064 2.06919 A4 2.02878 0.00032 -0.00126 -0.00122 -0.00255 2.02623 A5 1.91508 -0.00140 -0.00547 0.00074 -0.00474 1.91034 A6 1.88124 0.00143 0.00559 0.00141 0.00700 1.88825 A7 1.97242 -0.00026 0.00100 -0.00136 -0.00047 1.97196 A8 1.89901 -0.00013 0.00141 -0.00095 0.00042 1.89943 A9 1.74319 0.00016 -0.00048 0.00197 0.00155 1.74474 A10 2.08206 -0.00055 0.00041 -0.00203 -0.00167 2.08039 A11 1.86758 -0.00017 -0.00025 -0.00021 -0.00052 1.86706 A12 1.85961 0.00038 0.00094 -0.00055 0.00033 1.85994 A13 1.87088 0.00163 0.00481 0.00354 0.00836 1.87924 A14 1.91875 -0.00118 -0.00538 -0.00157 -0.00694 1.91181 A15 1.85227 -0.00006 -0.00048 0.00121 0.00079 1.85306 A16 1.90781 0.00008 -0.00006 0.00033 0.00027 1.90808 A17 1.96760 -0.00039 0.00002 -0.00431 -0.00429 1.96332 A18 1.94206 -0.00004 0.00021 0.00140 0.00162 1.94367 A19 1.88006 0.00014 0.00021 -0.00030 -0.00009 1.87997 A20 1.88870 -0.00001 0.00008 -0.00008 0.00000 1.88870 A21 1.87496 0.00024 -0.00047 0.00306 0.00260 1.87756 A22 2.11023 -0.00001 -0.00012 -0.00028 -0.00039 2.10984 A23 2.08436 0.00001 0.00004 0.00048 0.00052 2.08488 A24 2.08859 0.00000 0.00008 -0.00020 -0.00012 2.08846 A25 2.09520 -0.00005 0.00006 -0.00025 -0.00019 2.09501 A26 2.09015 0.00009 -0.00008 0.00037 0.00029 2.09044 A27 2.09783 -0.00003 0.00001 -0.00012 -0.00010 2.09773 A28 2.08723 0.00005 0.00003 0.00021 0.00023 2.08746 A29 2.09895 -0.00009 0.00006 -0.00043 -0.00037 2.09859 A30 2.09700 0.00004 -0.00009 0.00022 0.00013 2.09714 A31 2.09841 0.00007 -0.00013 0.00036 0.00023 2.09864 A32 2.09499 -0.00006 0.00005 -0.00037 -0.00032 2.09467 A33 2.08979 -0.00001 0.00009 0.00001 0.00009 2.08988 A34 2.10674 -0.00007 0.00005 -0.00058 -0.00053 2.10621 A35 2.09274 -0.00004 -0.00010 -0.00088 -0.00099 2.09175 A36 2.08370 0.00010 0.00006 0.00142 0.00147 2.08516 D1 2.31989 0.00084 0.00970 -0.07203 -0.06236 2.25753 D2 -1.69832 -0.00056 0.00459 -0.07432 -0.06965 -1.76797 D3 0.18391 -0.00032 0.00442 -0.07104 -0.06667 0.11724 D4 -0.80195 0.00082 0.00911 -0.06947 -0.06040 -0.86234 D5 1.46303 -0.00058 0.00400 -0.07176 -0.06768 1.39535 D6 -2.93793 -0.00034 0.00383 -0.06848 -0.06470 -3.00263 D7 -3.11849 0.00003 -0.00094 0.00594 0.00501 -3.11348 D8 0.02296 0.00004 -0.00107 0.00646 0.00539 0.02835 D9 0.00406 0.00005 -0.00038 0.00346 0.00308 0.00714 D10 -3.13768 0.00006 -0.00052 0.00398 0.00346 -3.13421 D11 3.11915 0.00000 0.00094 -0.00458 -0.00364 3.11552 D12 -0.02803 -0.00007 0.00184 -0.01222 -0.01038 -0.03841 D13 -0.00285 -0.00002 0.00035 -0.00203 -0.00168 -0.00454 D14 3.13315 -0.00009 0.00125 -0.00967 -0.00842 3.12473 D15 1.78023 -0.00330 0.00000 0.00000 0.00000 1.78023 D16 -2.37826 -0.00163 0.00650 0.00316 0.00964 -2.36861 D17 -0.40261 -0.00161 0.00627 0.00419 0.01046 -0.39215 D18 -0.45701 -0.00131 0.00828 0.00136 0.00964 -0.44736 D19 1.66769 0.00036 0.01477 0.00451 0.01929 1.68697 D20 -2.63985 0.00038 0.01454 0.00555 0.02011 -2.61975 D21 -2.37632 -0.00130 0.00754 0.00024 0.00778 -2.36855 D22 -0.25163 0.00037 0.01403 0.00340 0.01742 -0.23421 D23 1.72402 0.00040 0.01381 0.00443 0.01824 1.74226 D24 -3.09476 0.00059 0.00348 -0.00510 -0.00162 -3.09638 D25 -1.00442 0.00057 0.00373 -0.00803 -0.00430 -1.00872 D26 1.10343 0.00058 0.00329 -0.00609 -0.00280 1.10063 D27 1.06538 -0.00018 -0.00043 -0.00638 -0.00685 1.05852 D28 -3.12747 -0.00020 -0.00019 -0.00931 -0.00953 -3.13700 D29 -1.01961 -0.00019 -0.00063 -0.00737 -0.00803 -1.02765 D30 -0.94055 -0.00039 0.00014 -0.00894 -0.00876 -0.94931 D31 1.14979 -0.00041 0.00038 -0.01186 -0.01144 1.13835 D32 -3.02554 -0.00040 -0.00006 -0.00992 -0.00994 -3.03548 D33 -0.00339 -0.00004 0.00010 -0.00201 -0.00191 -0.00531 D34 3.13817 -0.00002 -0.00001 -0.00043 -0.00044 3.13773 D35 3.13834 -0.00005 0.00023 -0.00253 -0.00230 3.13605 D36 -0.00328 -0.00004 0.00013 -0.00095 -0.00082 -0.00410 D37 0.00143 -0.00000 0.00022 -0.00092 -0.00070 0.00073 D38 -3.14030 0.00001 -0.00002 0.00117 0.00115 -3.13915 D39 -3.14013 -0.00002 0.00033 -0.00251 -0.00218 3.14087 D40 0.00132 -0.00000 0.00008 -0.00042 -0.00033 0.00099 D41 -0.00024 0.00003 -0.00025 0.00234 0.00209 0.00185 D42 -3.14136 0.00005 -0.00058 0.00466 0.00408 -3.13728 D43 3.14149 0.00002 -0.00000 0.00024 0.00024 -3.14145 D44 0.00038 0.00004 -0.00034 0.00256 0.00223 0.00261 D45 0.00098 -0.00002 -0.00004 -0.00084 -0.00089 0.00010 D46 -3.13505 0.00005 -0.00093 0.00677 0.00584 -3.12921 D47 -3.14109 -0.00004 0.00029 -0.00316 -0.00287 3.13923 D48 0.00607 0.00003 -0.00060 0.00445 0.00385 0.00992 Item Value Threshold Converged? Maximum Force 0.000576 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.151794 0.001800 NO RMS Displacement 0.042113 0.001200 NO Predicted change in Energy=-2.524032D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036263 -0.071956 -0.207370 2 6 0 0.256048 0.027523 1.274269 3 6 0 1.665844 -0.359293 1.780571 4 6 0 2.657579 0.746950 2.144304 5 1 0 3.609801 0.297400 2.435706 6 1 0 2.851510 1.424673 1.310581 7 1 0 2.294867 1.346601 2.978107 8 6 0 -1.072001 -0.769178 -0.690758 9 6 0 -1.287136 -0.908753 -2.058071 10 6 0 -0.396316 -0.345087 -2.963446 11 6 0 0.710483 0.357662 -2.492996 12 6 0 0.924418 0.492807 -1.128124 13 1 0 1.782852 1.051698 -0.776038 14 1 0 1.407242 0.803345 -3.193059 15 1 0 -0.561869 -0.449818 -4.028989 16 1 0 -2.151596 -1.456816 -2.413538 17 1 0 -1.773943 -1.207166 0.010450 18 1 0 1.526372 -0.984543 2.666627 19 1 0 2.104479 -1.006943 1.016854 20 35 0 -0.346996 1.852564 1.926058 21 1 0 -0.478340 -0.600643 1.768689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501151 0.000000 3 C 2.586504 1.547092 0.000000 4 C 3.615560 2.653655 1.529580 0.000000 5 H 4.460096 3.559415 2.153931 1.092583 0.000000 6 H 3.531245 2.947842 2.192996 1.091793 1.763988 7 H 4.154619 2.966448 2.177117 1.089205 1.767505 8 C 1.395718 2.501954 3.710965 4.924021 5.729890 9 C 2.424192 3.789792 4.874132 5.996839 6.754912 10 C 2.803155 4.303794 5.172852 6.050448 6.753710 11 C 2.421411 3.808909 4.437354 5.044529 5.718547 12 C 1.398415 2.536671 3.120303 3.711768 4.466582 13 H 2.153266 2.753874 2.922471 3.063726 3.771208 14 H 3.400011 4.678051 5.114254 5.482149 6.065496 15 H 3.886556 5.387151 6.222692 7.064464 7.730036 16 H 3.401727 4.647573 5.776500 6.982741 7.732150 17 H 2.147788 2.691200 3.960347 5.292474 6.093463 18 H 3.363495 2.139314 1.093383 2.133194 2.457108 19 H 2.578845 2.133795 1.093212 2.157129 2.445496 20 Br 2.898651 2.029597 2.994162 3.208969 4.281883 21 H 2.109297 1.085527 2.157757 3.433814 4.238430 6 7 8 9 10 6 H 0.000000 7 H 1.759712 0.000000 8 C 4.920597 5.410442 0.000000 9 C 5.824181 6.578788 1.391154 0.000000 10 C 5.652232 6.738421 2.408633 1.389598 0.000000 11 C 4.493296 5.781110 2.774000 2.404880 1.392904 12 C 3.244895 4.412281 2.401995 2.778514 2.411391 13 H 2.373841 3.800359 3.387188 3.861580 3.388883 14 H 4.770192 6.258297 3.857587 3.388089 2.150451 15 H 6.608774 7.777369 3.392052 2.149686 1.083402 16 H 6.870452 7.529942 2.146240 1.083523 2.149267 17 H 5.478297 5.646586 1.084551 2.145883 3.388967 18 H 3.065807 2.474235 4.250877 5.499486 5.983590 19 H 2.560681 3.069516 3.614207 4.579067 4.747085 20 Br 3.285170 2.888295 3.774505 4.937815 5.360909 21 H 3.924241 3.597934 2.535688 3.923414 4.739740 11 12 13 14 15 11 C 0.000000 12 C 1.388131 0.000000 13 H 2.140001 1.083159 0.000000 14 H 1.083603 2.143247 2.458608 0.000000 15 H 2.151786 3.393024 4.281817 2.479233 0.000000 16 H 3.389711 3.862018 4.945092 4.287343 2.480113 17 H 3.858536 3.386357 4.286236 4.942121 4.284831 18 H 5.393412 4.116436 4.007992 6.127532 7.034058 19 H 4.015522 2.871015 2.748802 4.635369 5.734138 20 Br 4.783412 3.576794 3.532557 5.512129 6.388249 21 H 4.526986 3.399248 3.784026 5.490495 5.800241 16 17 18 19 20 16 H 0.000000 17 H 2.465901 0.000000 18 H 6.289561 4.242278 0.000000 19 H 5.484902 4.011869 1.748273 0.000000 20 Br 5.748102 3.881711 3.479530 3.874682 0.000000 21 H 4.585177 2.266685 2.229920 2.720530 2.461756 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5766703 0.5704677 0.4966686 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.3421682733 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.79D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.015799 0.034369 -0.007007 Rot= 0.999963 0.005084 -0.000136 0.006936 Ang= 0.99 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82901260 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000793152 0.002915131 -0.000274336 2 6 -0.000626862 -0.004190258 -0.000998345 3 6 -0.001189399 0.001091025 0.004035751 4 6 0.001174148 0.000225627 -0.002787238 5 1 -0.000017488 -0.000023985 0.000009784 6 1 -0.000060763 -0.000044460 0.000059784 7 1 0.000004481 -0.000028706 0.000008448 8 6 -0.000018505 -0.000022337 -0.000018051 9 6 -0.000029247 0.000004682 -0.000002862 10 6 0.000031807 0.000025698 0.000007604 11 6 -0.000014156 -0.000030199 0.000019260 12 6 0.000064409 -0.000051151 0.000024966 13 1 -0.000004297 -0.000043971 -0.000023875 14 1 -0.000006027 0.000004958 0.000003653 15 1 -0.000013004 -0.000023823 -0.000003048 16 1 0.000002781 0.000001977 -0.000015079 17 1 0.000004044 0.000020613 0.000006326 18 1 0.000041038 0.000081154 0.000049604 19 1 -0.000106992 0.000008773 -0.000080910 20 35 -0.000041831 0.000096610 0.000077817 21 1 0.000012712 -0.000017357 -0.000099254 ------------------------------------------------------------------- Cartesian Forces: Max 0.004190258 RMS 0.000945540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002567252 RMS 0.000425679 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 18 out of 61 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= -1.05D-05 DEPred=-2.52D-05 R= 4.17D-01 Trust test= 4.17D-01 RLast= 1.69D-01 DXMaxT set to 8.76D-01 ITU= 0 1 0 Eigenvalues --- 0.00052 0.00234 0.00952 0.01592 0.02084 Eigenvalues --- 0.02149 0.02198 0.02225 0.02260 0.02342 Eigenvalues --- 0.02637 0.02843 0.03590 0.04756 0.05033 Eigenvalues --- 0.05363 0.05664 0.08739 0.10370 0.11159 Eigenvalues --- 0.12547 0.13206 0.14873 0.15489 0.15856 Eigenvalues --- 0.15947 0.16017 0.16140 0.16547 0.17813 Eigenvalues --- 0.20668 0.22029 0.22330 0.22666 0.22976 Eigenvalues --- 0.24747 0.29355 0.31189 0.32091 0.33088 Eigenvalues --- 0.34012 0.34453 0.34608 0.35061 0.35177 Eigenvalues --- 0.35393 0.35464 0.35575 0.35597 0.35649 Eigenvalues --- 0.36093 0.42647 0.42701 0.46353 0.47280 Eigenvalues --- 0.482041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.24047836D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.52740 1.52740 Iteration 1 RMS(Cart)= 0.08006902 RMS(Int)= 0.00168836 Iteration 2 RMS(Cart)= 0.00277647 RMS(Int)= 0.00001351 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00001345 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001345 Iteration 1 RMS(Cart)= 0.00000341 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000202 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83676 -0.00003 -0.00100 0.00000 -0.00099 2.83577 R2 2.63753 0.00003 0.00021 0.00133 0.00154 2.63906 R3 2.64262 -0.00002 0.00015 -0.00102 -0.00087 2.64175 R4 2.92358 -0.00005 -0.00038 -0.00265 -0.00303 2.92055 R5 3.83538 0.00012 0.00177 0.00785 0.00962 3.84500 R6 2.05135 -0.00004 0.00050 -0.00083 -0.00033 2.05102 R7 2.89049 0.00016 -0.00011 0.00127 0.00117 2.89165 R8 2.06619 -0.00001 -0.00025 0.00004 -0.00021 2.06598 R9 2.06587 0.00001 0.00071 -0.00085 -0.00015 2.06572 R10 2.06468 -0.00000 0.00019 -0.00028 -0.00009 2.06460 R11 2.06319 -0.00008 0.00026 -0.00064 -0.00038 2.06281 R12 2.05830 -0.00001 -0.00010 0.00025 0.00015 2.05845 R13 2.62890 0.00001 -0.00150 0.00016 -0.00134 2.62756 R14 2.04950 -0.00001 0.00045 -0.00062 -0.00017 2.04933 R15 2.62596 -0.00001 0.00106 -0.00008 0.00097 2.62693 R16 2.04756 0.00000 -0.00008 0.00010 0.00002 2.04758 R17 2.63221 -0.00001 -0.00039 -0.00079 -0.00118 2.63103 R18 2.04733 0.00001 -0.00014 0.00019 0.00005 2.04738 R19 2.62319 -0.00001 0.00018 0.00095 0.00113 2.62432 R20 2.04771 -0.00000 0.00017 -0.00024 -0.00007 2.04764 R21 2.04687 -0.00003 -0.00026 0.00009 -0.00016 2.04671 A1 2.08426 -0.00001 -0.00097 0.00108 0.00010 2.08436 A2 2.12954 0.00002 0.00200 -0.00151 0.00049 2.13002 A3 2.06919 -0.00000 -0.00097 0.00047 -0.00051 2.06868 A4 2.02623 0.00003 0.00390 0.00358 0.00746 2.03369 A5 1.91034 -0.00087 0.00724 -0.01617 -0.00889 1.90145 A6 1.88825 0.00090 -0.01070 0.01539 0.00462 1.89286 A7 1.97196 -0.00016 0.00071 -0.00477 -0.00401 1.96795 A8 1.89943 0.00018 -0.00064 0.00450 0.00380 1.90322 A9 1.74474 -0.00000 -0.00237 -0.00173 -0.00409 1.74065 A10 2.08039 0.00005 0.00255 -0.00415 -0.00158 2.07881 A11 1.86706 0.00004 0.00079 -0.00015 0.00065 1.86771 A12 1.85994 -0.00010 -0.00050 0.00109 0.00061 1.86055 A13 1.87924 0.00086 -0.01277 0.01656 0.00378 1.88302 A14 1.91181 -0.00087 0.01059 -0.01340 -0.00279 1.90902 A15 1.85306 0.00003 -0.00121 0.00065 -0.00058 1.85248 A16 1.90808 -0.00003 -0.00041 0.00136 0.00095 1.90902 A17 1.96332 -0.00002 0.00655 -0.00798 -0.00144 1.96188 A18 1.94367 -0.00001 -0.00247 0.00233 -0.00014 1.94353 A19 1.87997 0.00004 0.00014 0.00235 0.00250 1.88247 A20 1.88870 0.00001 -0.00000 -0.00027 -0.00027 1.88844 A21 1.87756 0.00002 -0.00396 0.00246 -0.00151 1.87605 A22 2.10984 0.00001 0.00060 -0.00013 0.00047 2.11031 A23 2.08488 -0.00002 -0.00079 -0.00008 -0.00087 2.08401 A24 2.08846 0.00001 0.00019 0.00020 0.00039 2.08885 A25 2.09501 -0.00002 0.00028 -0.00045 -0.00016 2.09485 A26 2.09044 0.00003 -0.00044 0.00093 0.00048 2.09092 A27 2.09773 -0.00001 0.00016 -0.00048 -0.00032 2.09741 A28 2.08746 0.00000 -0.00036 0.00032 -0.00004 2.08742 A29 2.09859 -0.00002 0.00056 -0.00083 -0.00027 2.09831 A30 2.09714 0.00002 -0.00020 0.00051 0.00031 2.09745 A31 2.09864 0.00002 -0.00035 0.00059 0.00024 2.09887 A32 2.09467 -0.00001 0.00049 -0.00047 0.00002 2.09469 A33 2.08988 -0.00001 -0.00014 -0.00012 -0.00026 2.08962 A34 2.10621 -0.00001 0.00082 -0.00082 0.00001 2.10621 A35 2.09175 0.00002 0.00151 -0.00003 0.00148 2.09323 A36 2.08516 -0.00001 -0.00224 0.00079 -0.00145 2.08372 D1 2.25753 0.00070 0.09526 0.02732 0.12260 2.38013 D2 -1.76797 -0.00030 0.10639 0.00877 0.11514 -1.65283 D3 0.11724 -0.00027 0.10182 0.00669 0.10851 0.22575 D4 -0.86234 0.00074 0.09225 0.02552 0.11779 -0.74455 D5 1.39535 -0.00026 0.10338 0.00697 0.11033 1.50568 D6 -3.00263 -0.00023 0.09882 0.00489 0.10370 -2.89893 D7 -3.11348 0.00002 -0.00765 0.00013 -0.00752 -3.12100 D8 0.02835 0.00003 -0.00823 0.00288 -0.00536 0.02299 D9 0.00714 -0.00002 -0.00471 0.00184 -0.00287 0.00427 D10 -3.13421 -0.00001 -0.00529 0.00459 -0.00070 -3.13491 D11 3.11552 -0.00003 0.00555 0.00244 0.00800 3.12351 D12 -0.03841 -0.00001 0.01585 -0.00310 0.01274 -0.02567 D13 -0.00454 0.00001 0.00257 0.00065 0.00322 -0.00131 D14 3.12473 0.00003 0.01287 -0.00490 0.00797 3.13269 D15 1.78023 -0.00257 -0.00000 0.00000 -0.00000 1.78023 D16 -2.36861 -0.00133 -0.01473 0.01926 0.00453 -2.36409 D17 -0.39215 -0.00133 -0.01598 0.02043 0.00444 -0.38770 D18 -0.44736 -0.00119 -0.01473 0.02452 0.00980 -0.43757 D19 1.68697 0.00004 -0.02946 0.04378 0.01433 1.70130 D20 -2.61975 0.00005 -0.03071 0.04496 0.01424 -2.60550 D21 -2.36855 -0.00121 -0.01188 0.02648 0.01462 -2.35393 D22 -0.23421 0.00002 -0.02660 0.04574 0.01915 -0.21506 D23 1.74226 0.00003 -0.02786 0.04691 0.01907 1.76132 D24 -3.09638 0.00057 0.00247 0.01810 0.02058 -3.07580 D25 -1.00872 0.00059 0.00657 0.01688 0.02344 -0.98527 D26 1.10063 0.00058 0.00428 0.01610 0.02038 1.12102 D27 1.05852 -0.00026 0.01047 0.00712 0.01760 1.07612 D28 -3.13700 -0.00024 0.01456 0.00589 0.02046 -3.11654 D29 -1.02765 -0.00024 0.01227 0.00512 0.01740 -1.01024 D30 -0.94931 -0.00031 0.01338 0.00433 0.01770 -0.93162 D31 1.13835 -0.00029 0.01747 0.00311 0.02056 1.15891 D32 -3.03548 -0.00030 0.01518 0.00233 0.01750 -3.01798 D33 -0.00531 0.00001 0.00292 -0.00232 0.00061 -0.00470 D34 3.13773 0.00000 0.00067 -0.00189 -0.00122 3.13651 D35 3.13605 0.00000 0.00351 -0.00507 -0.00157 3.13448 D36 -0.00410 -0.00001 0.00125 -0.00465 -0.00340 -0.00750 D37 0.00073 -0.00000 0.00107 0.00029 0.00136 0.00209 D38 -3.13915 -0.00001 -0.00176 0.00047 -0.00129 -3.14044 D39 3.14087 0.00001 0.00334 -0.00014 0.00320 -3.13911 D40 0.00099 -0.00000 0.00051 0.00004 0.00055 0.00154 D41 0.00185 -0.00000 -0.00319 0.00218 -0.00101 0.00084 D42 -3.13728 -0.00000 -0.00623 0.00394 -0.00229 -3.13956 D43 -3.14145 0.00001 -0.00037 0.00200 0.00164 -3.13982 D44 0.00261 0.00000 -0.00341 0.00377 0.00036 0.00297 D45 0.00010 -0.00000 0.00135 -0.00266 -0.00131 -0.00121 D46 -3.12921 -0.00002 -0.00892 0.00287 -0.00605 -3.13526 D47 3.13923 0.00000 0.00438 -0.00442 -0.00004 3.13919 D48 0.00992 -0.00002 -0.00588 0.00111 -0.00478 0.00514 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.293787 0.001800 NO RMS Displacement 0.080211 0.001200 NO Predicted change in Energy=-2.277612D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048611 -0.109127 -0.208811 2 6 0 0.274418 -0.029621 1.272597 3 6 0 1.702316 -0.347658 1.771093 4 6 0 2.630500 0.806283 2.156315 5 1 0 3.613466 0.408528 2.419383 6 1 0 2.765520 1.521142 1.342489 7 1 0 2.245152 1.355863 3.014225 8 6 0 -1.104224 -0.729699 -0.694777 9 6 0 -1.332743 -0.842224 -2.061692 10 6 0 -0.410190 -0.328504 -2.965796 11 6 0 0.741562 0.295139 -2.493588 12 6 0 0.969050 0.403104 -1.127880 13 1 0 1.866836 0.896233 -0.775961 14 1 0 1.464263 0.699635 -3.192298 15 1 0 -0.585536 -0.413462 -4.031560 16 1 0 -2.231102 -1.331428 -2.419012 17 1 0 -1.830844 -1.126565 0.005630 18 1 0 1.599086 -1.000638 2.641841 19 1 0 2.177468 -0.951184 0.993322 20 35 0 -0.415511 1.760333 1.950843 21 1 0 -0.428539 -0.695120 1.763465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500627 0.000000 3 C 2.590687 1.545490 0.000000 4 C 3.619109 2.651568 1.530197 0.000000 5 H 4.459099 3.557575 2.155132 1.092537 0.000000 6 H 3.527875 2.935190 2.192378 1.091589 1.765396 7 H 4.166407 2.972647 2.177621 1.089285 1.767361 8 C 1.396532 2.502263 3.755414 4.943291 5.766295 9 C 2.424611 3.789561 4.913900 6.018011 6.790390 10 C 2.803496 4.303718 5.186633 6.063790 6.762631 11 C 2.421532 3.808916 4.418568 5.044894 5.691923 12 C 1.397954 2.536150 3.083078 3.702555 4.424483 13 H 2.153683 2.754921 2.839334 3.031422 3.674071 14 H 3.399906 4.677909 5.078262 5.475322 6.016211 15 H 3.886923 5.387108 6.237738 7.079581 7.740927 16 H 3.402367 4.647613 5.830657 7.009893 7.784375 17 H 2.147910 2.690840 4.025764 5.316478 6.150060 18 H 3.365261 2.138328 1.093270 2.136471 2.468392 19 H 2.585772 2.132809 1.093134 2.155569 2.438146 20 Br 2.893855 2.034688 2.993515 3.198533 4.275461 21 H 2.112093 1.085352 2.159011 3.430199 4.240999 6 7 8 9 10 6 H 0.000000 7 H 1.758636 0.000000 8 C 4.918502 5.415218 0.000000 9 C 5.828354 6.587705 1.390446 0.000000 10 C 5.662830 6.756373 2.408353 1.390113 0.000000 11 C 4.507215 5.807059 2.773615 2.404759 1.392279 12 C 3.252698 4.437705 2.401933 2.778685 2.411531 13 H 2.384529 3.836652 3.387837 3.861689 3.388245 14 H 4.788783 6.289782 3.857166 3.388043 2.149871 15 H 6.622135 7.796563 3.391631 2.150008 1.083429 16 H 6.874030 7.535148 2.145907 1.083535 2.149546 17 H 5.470294 5.641617 1.084458 2.145408 3.388883 18 H 3.067288 2.471673 4.302826 5.544722 5.994542 19 H 2.565174 3.067751 3.697058 4.654736 4.770568 20 Br 3.247502 2.893701 3.697823 4.869811 5.341967 21 H 3.910378 3.594379 2.549647 3.933326 4.743485 11 12 13 14 15 11 C 0.000000 12 C 1.388728 0.000000 13 H 2.139579 1.083072 0.000000 14 H 1.083563 2.143592 2.457519 0.000000 15 H 2.151432 3.393357 4.281163 2.478915 0.000000 16 H 3.389397 3.862200 4.945218 4.287063 2.480093 17 H 3.858057 3.385873 4.286658 4.941607 4.284648 18 H 5.365353 4.071638 3.918058 6.078345 7.046391 19 H 3.971611 2.791750 2.576782 4.555577 5.759581 20 Br 4.820641 3.638354 3.659404 5.577682 6.367373 21 H 4.524628 3.393999 3.774896 5.485220 5.803990 16 17 18 19 20 16 H 0.000000 17 H 2.465981 0.000000 18 H 6.355469 4.327804 0.000000 19 H 5.587853 4.131932 1.747737 0.000000 20 Br 5.652521 3.757819 3.486982 3.872043 0.000000 21 H 4.598612 2.289670 2.230728 2.729462 2.462627 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5724128 0.5782109 0.4940336 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.7109435278 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.70D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.019950 -0.059903 -0.000454 Rot= 0.999934 -0.006675 0.000658 -0.009292 Ang= -1.31 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82899904 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000641432 0.002189770 -0.000262256 2 6 -0.000513548 -0.003037608 -0.000803982 3 6 -0.000932286 0.000809873 0.003358901 4 6 0.000885610 0.000115870 -0.002332524 5 1 0.000013614 -0.000056412 -0.000002079 6 1 0.000052912 -0.000037245 -0.000018580 7 1 0.000016999 -0.000021258 -0.000041675 8 6 0.000075111 -0.000018684 -0.000054089 9 6 -0.000021362 0.000000251 0.000150779 10 6 0.000063391 0.000002987 -0.000051904 11 6 0.000019136 0.000052166 0.000003122 12 6 -0.000074940 0.000064718 -0.000050919 13 1 -0.000013411 0.000035338 -0.000033376 14 1 0.000032976 -0.000009433 -0.000007390 15 1 0.000007369 0.000004931 0.000009116 16 1 -0.000002119 0.000023784 0.000019971 17 1 -0.000008768 -0.000039235 0.000041842 18 1 0.000180132 0.000242372 0.000120882 19 1 -0.000133666 -0.000227914 0.000033611 20 35 -0.000184334 0.000019438 0.000191760 21 1 -0.000104248 -0.000113705 -0.000271210 ------------------------------------------------------------------- Cartesian Forces: Max 0.003358901 RMS 0.000744038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002207205 RMS 0.000375829 Search for a local minimum. Step number 4 out of a maximum of 115 on scan point 18 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 1.36D-05 DEPred=-2.28D-05 R=-5.95D-01 Trust test=-5.95D-01 RLast= 2.88D-01 DXMaxT set to 4.38D-01 ITU= -1 0 1 0 Eigenvalues --- 0.00122 0.00234 0.00900 0.01586 0.02078 Eigenvalues --- 0.02150 0.02197 0.02225 0.02259 0.02339 Eigenvalues --- 0.02637 0.02843 0.03585 0.04737 0.04947 Eigenvalues --- 0.05375 0.05658 0.08731 0.10246 0.10848 Eigenvalues --- 0.12363 0.13200 0.14782 0.15424 0.15854 Eigenvalues --- 0.15947 0.16017 0.16154 0.16459 0.17531 Eigenvalues --- 0.20656 0.22028 0.22310 0.22627 0.22969 Eigenvalues --- 0.24761 0.29275 0.31307 0.32053 0.33120 Eigenvalues --- 0.34005 0.34436 0.34606 0.35023 0.35169 Eigenvalues --- 0.35410 0.35464 0.35575 0.35597 0.35649 Eigenvalues --- 0.36126 0.42648 0.42703 0.46353 0.47280 Eigenvalues --- 0.482481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.63861685D-05. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37517 0.34359 0.28124 Iteration 1 RMS(Cart)= 0.04613684 RMS(Int)= 0.00057124 Iteration 2 RMS(Cart)= 0.00092801 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000307 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83577 0.00000 0.00044 0.00014 0.00058 2.83635 R2 2.63906 -0.00011 -0.00092 0.00000 -0.00092 2.63815 R3 2.64175 0.00006 0.00057 -0.00002 0.00055 2.64230 R4 2.92055 0.00027 0.00182 -0.00006 0.00176 2.92231 R5 3.84500 0.00014 -0.00568 -0.00003 -0.00572 3.83929 R6 2.05102 0.00001 0.00030 -0.00007 0.00023 2.05125 R7 2.89165 -0.00001 -0.00075 0.00034 -0.00041 2.89124 R8 2.06598 -0.00007 0.00009 0.00003 0.00011 2.06609 R9 2.06572 0.00004 0.00022 -0.00012 0.00010 2.06583 R10 2.06460 0.00003 0.00009 -0.00002 0.00007 2.06467 R11 2.06281 -0.00000 0.00029 -0.00013 0.00016 2.06296 R12 2.05845 -0.00005 -0.00011 -0.00004 -0.00016 2.05829 R13 2.62756 -0.00010 0.00056 0.00011 0.00067 2.62823 R14 2.04933 0.00005 0.00019 -0.00004 0.00015 2.04948 R15 2.62693 0.00010 -0.00041 -0.00005 -0.00046 2.62647 R16 2.04758 -0.00002 -0.00003 0.00000 -0.00003 2.04756 R17 2.63103 -0.00001 0.00067 -0.00002 0.00065 2.63167 R18 2.04738 -0.00001 -0.00006 0.00003 -0.00003 2.04735 R19 2.62432 -0.00005 -0.00067 -0.00001 -0.00068 2.62364 R20 2.04764 0.00002 0.00008 -0.00001 0.00006 2.04770 R21 2.04671 -0.00001 0.00006 -0.00000 0.00006 2.04676 A1 2.08436 -0.00008 -0.00024 0.00006 -0.00018 2.08418 A2 2.13002 0.00006 0.00006 -0.00019 -0.00013 2.12989 A3 2.06868 0.00002 0.00014 0.00012 0.00026 2.06894 A4 2.03369 -0.00025 -0.00394 -0.00052 -0.00445 2.02924 A5 1.90145 -0.00067 0.00689 0.00028 0.00717 1.90861 A6 1.89286 0.00077 -0.00485 0.00004 -0.00481 1.88805 A7 1.96795 0.00015 0.00263 0.00027 0.00291 1.97086 A8 1.90322 0.00019 -0.00249 -0.00025 -0.00273 1.90050 A9 1.74065 -0.00012 0.00212 0.00030 0.00241 1.74306 A10 2.07881 0.00036 0.00146 -0.00004 0.00142 2.08023 A11 1.86771 0.00002 -0.00026 -0.00005 -0.00031 1.86739 A12 1.86055 -0.00016 -0.00048 -0.00044 -0.00090 1.85965 A13 1.88302 0.00057 -0.00471 0.00020 -0.00451 1.87851 A14 1.90902 -0.00083 0.00370 -0.00009 0.00361 1.91263 A15 1.85248 0.00004 0.00014 0.00049 0.00063 1.85310 A16 1.90902 -0.00008 -0.00067 -0.00022 -0.00089 1.90813 A17 1.96188 0.00001 0.00210 -0.00073 0.00138 1.96326 A18 1.94353 0.00002 -0.00036 -0.00002 -0.00039 1.94314 A19 1.88247 0.00001 -0.00154 0.00016 -0.00138 1.88109 A20 1.88844 0.00003 0.00017 0.00004 0.00021 1.88864 A21 1.87605 0.00001 0.00022 0.00082 0.00103 1.87708 A22 2.11031 -0.00002 -0.00019 -0.00008 -0.00027 2.11004 A23 2.08401 -0.00001 0.00040 0.00001 0.00041 2.08442 A24 2.08885 0.00003 -0.00021 0.00007 -0.00013 2.08872 A25 2.09485 0.00003 0.00015 -0.00003 0.00012 2.09497 A26 2.09092 -0.00003 -0.00038 0.00014 -0.00025 2.09068 A27 2.09741 0.00000 0.00023 -0.00010 0.00013 2.09754 A28 2.08742 -0.00001 -0.00004 0.00006 0.00002 2.08745 A29 2.09831 0.00001 0.00027 -0.00020 0.00007 2.09838 A30 2.09745 -0.00000 -0.00023 0.00014 -0.00009 2.09736 A31 2.09887 -0.00006 -0.00021 0.00001 -0.00020 2.09868 A32 2.09469 0.00004 0.00008 -0.00002 0.00006 2.09475 A33 2.08962 0.00002 0.00014 0.00001 0.00014 2.08976 A34 2.10621 0.00003 0.00015 -0.00008 0.00007 2.10628 A35 2.09323 0.00002 -0.00065 -0.00014 -0.00079 2.09244 A36 2.08372 -0.00005 0.00049 0.00021 0.00071 2.08442 D1 2.38013 0.00037 -0.05907 -0.01181 -0.07088 2.30925 D2 -1.65283 -0.00024 -0.05235 -0.01162 -0.06398 -1.71680 D3 0.22575 -0.00033 -0.04905 -0.01113 -0.06017 0.16558 D4 -0.74455 0.00035 -0.05661 -0.01088 -0.06749 -0.81204 D5 1.50568 -0.00026 -0.04990 -0.01068 -0.06059 1.44509 D6 -2.89893 -0.00035 -0.04660 -0.01019 -0.05679 -2.95572 D7 -3.12100 -0.00002 0.00329 0.00156 0.00485 -3.11615 D8 0.02299 -0.00002 0.00183 0.00172 0.00355 0.02654 D9 0.00427 0.00000 0.00093 0.00066 0.00158 0.00586 D10 -3.13491 -0.00000 -0.00053 0.00081 0.00028 -3.13464 D11 3.12351 0.00001 -0.00397 -0.00149 -0.00547 3.11805 D12 -0.02567 -0.00000 -0.00504 -0.00269 -0.00773 -0.03340 D13 -0.00131 -0.00001 -0.00154 -0.00057 -0.00210 -0.00342 D14 3.13269 -0.00002 -0.00261 -0.00176 -0.00437 3.12832 D15 1.78023 -0.00221 0.00000 0.00000 0.00000 1.78023 D16 -2.36409 -0.00117 -0.00554 0.00020 -0.00534 -2.36943 D17 -0.38770 -0.00120 -0.00572 0.00053 -0.00519 -0.39289 D18 -0.43757 -0.00117 -0.00883 -0.00019 -0.00902 -0.44658 D19 1.70130 -0.00013 -0.01438 0.00001 -0.01436 1.68694 D20 -2.60550 -0.00016 -0.01455 0.00035 -0.01421 -2.61971 D21 -2.35393 -0.00121 -0.01132 -0.00054 -0.01186 -2.36579 D22 -0.21506 -0.00018 -0.01686 -0.00034 -0.01721 -0.23227 D23 1.76132 -0.00020 -0.01704 -0.00001 -0.01705 1.74427 D24 -3.07580 0.00048 -0.01240 -0.00112 -0.01352 -3.08932 D25 -0.98527 0.00044 -0.01344 -0.00154 -0.01498 -1.00025 D26 1.12102 0.00049 -0.01195 -0.00101 -0.01296 1.10806 D27 1.07612 -0.00029 -0.00907 -0.00119 -0.01026 1.06586 D28 -3.11654 -0.00033 -0.01011 -0.00161 -0.01171 -3.12825 D29 -1.01024 -0.00028 -0.00861 -0.00108 -0.00969 -1.01994 D30 -0.93162 -0.00020 -0.00859 -0.00183 -0.01043 -0.94205 D31 1.15891 -0.00024 -0.00963 -0.00225 -0.01189 1.14702 D32 -3.01798 -0.00020 -0.00814 -0.00172 -0.00987 -3.02785 D33 -0.00470 0.00001 0.00016 -0.00015 0.00000 -0.00470 D34 3.13651 0.00001 0.00089 0.00002 0.00090 3.13741 D35 3.13448 0.00002 0.00162 -0.00031 0.00131 3.13579 D36 -0.00750 0.00001 0.00235 -0.00014 0.00221 -0.00529 D37 0.00209 -0.00002 -0.00065 -0.00045 -0.00110 0.00099 D38 -3.14044 -0.00001 0.00048 -0.00010 0.00038 -3.14006 D39 -3.13911 -0.00001 -0.00138 -0.00062 -0.00200 -3.14112 D40 0.00154 -0.00000 -0.00025 -0.00027 -0.00052 0.00102 D41 0.00084 0.00001 0.00004 0.00054 0.00058 0.00142 D42 -3.13956 0.00000 0.00028 0.00089 0.00117 -3.13839 D43 -3.13982 -0.00000 -0.00109 0.00019 -0.00090 -3.14072 D44 0.00297 -0.00001 -0.00085 0.00054 -0.00031 0.00266 D45 -0.00121 0.00001 0.00107 -0.00002 0.00104 -0.00017 D46 -3.13526 0.00002 0.00214 0.00117 0.00331 -3.13195 D47 3.13919 0.00001 0.00083 -0.00037 0.00046 3.13964 D48 0.00514 0.00002 0.00190 0.00082 0.00272 0.00786 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.171405 0.001800 NO RMS Displacement 0.046173 0.001200 NO Predicted change in Energy=-2.831886D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041134 -0.086787 -0.208084 2 6 0 0.263423 0.004026 1.273516 3 6 0 1.681457 -0.353884 1.776013 4 6 0 2.647354 0.772555 2.148853 5 1 0 3.612220 0.343522 2.429363 6 1 0 2.818334 1.466250 1.323442 7 1 0 2.274093 1.351583 2.992514 8 6 0 -1.086483 -0.752042 -0.692710 9 6 0 -1.307189 -0.880688 -2.059847 10 6 0 -0.402103 -0.338566 -2.964645 11 6 0 0.724289 0.331141 -2.493339 12 6 0 0.943638 0.455617 -1.128070 13 1 0 1.819353 0.986937 -0.776034 14 1 0 1.432806 0.758988 -3.192719 15 1 0 -0.571646 -0.435684 -4.030293 16 1 0 -2.186462 -1.404024 -2.416238 17 1 0 -1.799305 -1.172613 0.008165 18 1 0 1.557352 -0.988944 2.657300 19 1 0 2.134199 -0.985283 1.006975 20 35 0 -0.379903 1.811719 1.941371 21 1 0 -0.457000 -0.642795 1.764296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500933 0.000000 3 C 2.588173 1.546422 0.000000 4 C 3.617459 2.653296 1.529978 0.000000 5 H 4.460264 3.558887 2.154319 1.092576 0.000000 6 H 3.531336 2.944174 2.193216 1.091673 1.764606 7 H 4.159188 2.968780 2.177088 1.089202 1.767459 8 C 1.396046 2.501986 3.730230 4.933601 5.746774 9 C 2.424310 3.789572 4.891150 6.007061 6.771431 10 C 2.803297 4.303755 5.178348 6.056537 6.758355 11 C 2.421519 3.809016 4.428633 5.044103 5.707302 12 C 1.398245 2.536581 3.103767 3.706929 4.448509 13 H 2.153489 2.754576 2.886132 3.047377 3.728663 14 H 3.400019 4.678106 5.097902 5.477929 6.044027 15 H 3.886709 5.387122 6.228672 7.071326 7.735571 16 H 3.401947 4.647454 5.799876 6.995951 7.756190 17 H 2.147789 2.690807 3.988898 5.304621 6.119270 18 H 3.365001 2.138948 1.093330 2.132957 2.459655 19 H 2.581586 2.132974 1.093188 2.158057 2.444065 20 Br 2.898578 2.031662 2.994392 3.207366 4.281447 21 H 2.108925 1.085473 2.157917 3.433383 4.239539 6 7 8 9 10 6 H 0.000000 7 H 1.759303 0.000000 8 C 4.922731 5.412909 0.000000 9 C 5.828782 6.582930 1.390800 0.000000 10 C 5.658292 6.745841 2.408531 1.389869 0.000000 11 C 4.499035 5.791181 2.773886 2.404859 1.392622 12 C 3.247426 4.421774 2.401951 2.778514 2.411380 13 H 2.373921 3.813359 3.387458 3.861537 3.388487 14 H 4.776570 6.270250 3.857469 3.388142 2.150240 15 H 6.616026 7.785395 3.391843 2.149816 1.083413 16 H 6.875439 7.532896 2.146062 1.083520 2.149392 17 H 5.478699 5.645395 1.084537 2.145710 3.389012 18 H 3.065490 2.470659 4.274173 5.519854 5.989050 19 H 2.564801 3.069671 3.649127 4.610802 4.756557 20 Br 3.275653 2.891422 3.743061 4.911075 5.356604 21 H 3.920489 3.597907 2.538713 3.924727 4.739034 11 12 13 14 15 11 C 0.000000 12 C 1.388368 0.000000 13 H 2.139713 1.083101 0.000000 14 H 1.083596 2.143384 2.457996 0.000000 15 H 2.151673 3.393140 4.281463 2.479233 0.000000 16 H 3.389574 3.862016 4.945050 4.287265 2.480018 17 H 3.858409 3.386133 4.286410 4.941991 4.284781 18 H 5.381979 4.097857 3.969954 6.106840 7.040073 19 H 3.996626 2.837613 2.677293 4.601289 5.744365 20 Br 4.803957 3.607248 3.591836 5.545542 6.383444 21 H 4.524539 3.396186 3.780356 5.487108 5.799422 16 17 18 19 20 16 H 0.000000 17 H 2.466003 0.000000 18 H 6.318957 4.280046 0.000000 19 H 5.528277 4.062656 1.748239 0.000000 20 Br 5.709064 3.828606 3.479831 3.875181 0.000000 21 H 4.587742 2.272991 2.230446 2.721240 2.462101 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5742113 0.5733310 0.4950015 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.3105431501 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.74D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.010660 0.033661 0.001921 Rot= 0.999982 0.003477 -0.000425 0.004847 Ang= 0.69 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82902406 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000788733 0.002800363 -0.000283521 2 6 -0.000642477 -0.004024291 -0.000939080 3 6 -0.001163700 0.001081576 0.004020832 4 6 0.001038719 0.000116001 -0.002791262 5 1 -0.000005133 -0.000009030 0.000000376 6 1 -0.000003768 -0.000011188 0.000011046 7 1 -0.000000973 -0.000008113 -0.000004318 8 6 0.000002073 0.000010292 0.000002270 9 6 -0.000010889 0.000004892 -0.000004135 10 6 -0.000000739 0.000001410 0.000004657 11 6 0.000004720 0.000008092 0.000006891 12 6 0.000001909 -0.000000029 0.000007444 13 1 0.000003660 -0.000007075 -0.000006891 14 1 0.000000031 -0.000000336 -0.000000350 15 1 -0.000000623 -0.000005412 0.000000493 16 1 0.000000477 0.000000465 -0.000001413 17 1 0.000002664 -0.000001728 0.000003866 18 1 0.000009957 0.000023808 0.000006747 19 1 -0.000009558 0.000000310 -0.000009940 20 35 -0.000005397 0.000017193 0.000005658 21 1 -0.000009687 0.000002803 -0.000029369 ------------------------------------------------------------------- Cartesian Forces: Max 0.004024291 RMS 0.000922488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002617886 RMS 0.000432073 Search for a local minimum. Step number 5 out of a maximum of 115 on scan point 18 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.50D-05 DEPred=-2.83D-05 R= 8.84D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 7.3667D-01 4.9392D-01 Trust test= 8.84D-01 RLast= 1.65D-01 DXMaxT set to 4.94D-01 ITU= 1 -1 0 1 0 Eigenvalues --- 0.00138 0.00234 0.01201 0.01584 0.02074 Eigenvalues --- 0.02150 0.02197 0.02225 0.02259 0.02343 Eigenvalues --- 0.02637 0.02842 0.03593 0.04723 0.05074 Eigenvalues --- 0.05389 0.05669 0.08755 0.10363 0.11202 Eigenvalues --- 0.12372 0.13205 0.14764 0.15382 0.15852 Eigenvalues --- 0.15947 0.16017 0.16149 0.16385 0.17839 Eigenvalues --- 0.20671 0.22029 0.22345 0.22774 0.22958 Eigenvalues --- 0.24959 0.29211 0.31376 0.31998 0.33132 Eigenvalues --- 0.34000 0.34435 0.34607 0.35028 0.35152 Eigenvalues --- 0.35449 0.35476 0.35576 0.35597 0.35657 Eigenvalues --- 0.36135 0.42647 0.42702 0.46353 0.47280 Eigenvalues --- 0.482521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.11735649D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.77720 0.08401 0.06523 0.07356 Iteration 1 RMS(Cart)= 0.00227344 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83635 -0.00002 -0.00004 -0.00003 -0.00007 2.83629 R2 2.63815 -0.00001 0.00000 0.00002 0.00002 2.63816 R3 2.64230 -0.00000 0.00001 -0.00002 -0.00001 2.64229 R4 2.92231 -0.00000 0.00001 -0.00014 -0.00013 2.92218 R5 3.83929 0.00002 0.00002 0.00032 0.00034 3.83963 R6 2.05125 -0.00001 0.00002 -0.00003 -0.00001 2.05124 R7 2.89124 0.00004 -0.00008 0.00020 0.00013 2.89137 R8 2.06609 -0.00001 -0.00001 -0.00002 -0.00003 2.06607 R9 2.06583 0.00000 0.00003 -0.00003 0.00001 2.06583 R10 2.06467 -0.00000 0.00000 -0.00001 -0.00000 2.06466 R11 2.06296 -0.00002 0.00003 -0.00006 -0.00003 2.06293 R12 2.05829 -0.00001 0.00001 -0.00003 -0.00002 2.05827 R13 2.62823 0.00000 -0.00004 0.00000 -0.00003 2.62820 R14 2.04948 0.00000 0.00001 -0.00001 0.00000 2.04948 R15 2.62647 -0.00000 0.00002 0.00001 0.00003 2.62650 R16 2.04756 -0.00000 -0.00000 -0.00000 -0.00000 2.04755 R17 2.63167 0.00000 0.00000 -0.00002 -0.00002 2.63166 R18 2.04735 0.00000 -0.00001 0.00001 0.00000 2.04735 R19 2.62364 -0.00001 0.00000 0.00001 0.00001 2.62365 R20 2.04770 0.00000 0.00000 -0.00000 0.00000 2.04770 R21 2.04676 -0.00000 -0.00000 -0.00001 -0.00001 2.04676 A1 2.08418 0.00001 -0.00002 0.00004 0.00002 2.08420 A2 2.12989 -0.00001 0.00006 -0.00007 -0.00001 2.12988 A3 2.06894 0.00001 -0.00003 0.00003 -0.00000 2.06894 A4 2.02924 0.00001 0.00014 0.00020 0.00035 2.02959 A5 1.90861 -0.00093 -0.00001 -0.00012 -0.00013 1.90848 A6 1.88805 0.00097 -0.00008 -0.00013 -0.00021 1.88784 A7 1.97086 -0.00009 -0.00006 -0.00004 -0.00010 1.97076 A8 1.90050 0.00012 0.00005 0.00011 0.00017 1.90067 A9 1.74306 -0.00000 -0.00008 -0.00007 -0.00015 1.74291 A10 2.08023 0.00002 0.00003 -0.00003 -0.00001 2.08023 A11 1.86739 -0.00002 0.00002 0.00003 0.00004 1.86744 A12 1.85965 0.00002 0.00009 -0.00008 0.00002 1.85967 A13 1.87851 0.00094 -0.00013 -0.00010 -0.00024 1.87827 A14 1.91263 -0.00095 0.00009 0.00003 0.00013 1.91275 A15 1.85310 -0.00000 -0.00012 0.00018 0.00007 1.85317 A16 1.90813 -0.00001 0.00005 -0.00012 -0.00007 1.90806 A17 1.96326 0.00000 0.00021 -0.00016 0.00005 1.96331 A18 1.94314 -0.00001 -0.00001 -0.00008 -0.00009 1.94305 A19 1.88109 0.00001 -0.00003 0.00012 0.00009 1.88117 A20 1.88864 0.00001 -0.00001 0.00003 0.00002 1.88867 A21 1.87708 0.00000 -0.00021 0.00022 0.00001 1.87709 A22 2.11004 -0.00000 0.00002 -0.00002 0.00001 2.11005 A23 2.08442 -0.00000 -0.00001 -0.00003 -0.00004 2.08438 A24 2.08872 0.00000 -0.00002 0.00004 0.00003 2.08875 A25 2.09497 -0.00000 0.00001 -0.00002 -0.00001 2.09496 A26 2.09068 0.00000 -0.00003 0.00006 0.00002 2.09070 A27 2.09754 0.00000 0.00002 -0.00003 -0.00001 2.09753 A28 2.08745 0.00000 -0.00002 0.00003 0.00002 2.08746 A29 2.09838 -0.00000 0.00005 -0.00007 -0.00002 2.09836 A30 2.09736 0.00000 -0.00003 0.00004 0.00001 2.09736 A31 2.09868 -0.00000 -0.00001 -0.00001 -0.00001 2.09866 A32 2.09475 0.00000 0.00001 -0.00000 0.00001 2.09475 A33 2.08976 0.00000 -0.00000 0.00001 0.00001 2.08977 A34 2.10628 -0.00000 0.00002 -0.00002 0.00001 2.10629 A35 2.09244 0.00001 0.00004 0.00002 0.00006 2.09251 A36 2.08442 -0.00001 -0.00006 -0.00001 -0.00007 2.08435 D1 2.30925 0.00065 0.00336 0.00020 0.00356 2.31281 D2 -1.71680 -0.00033 0.00340 0.00020 0.00360 -1.71321 D3 0.16558 -0.00030 0.00325 0.00001 0.00326 0.16884 D4 -0.81204 0.00064 0.00313 0.00002 0.00315 -0.80889 D5 1.44509 -0.00033 0.00317 0.00002 0.00318 1.44827 D6 -2.95572 -0.00030 0.00302 -0.00017 0.00285 -2.95287 D7 -3.11615 -0.00000 -0.00041 -0.00009 -0.00049 -3.11664 D8 0.02654 -0.00001 -0.00044 -0.00004 -0.00048 0.02606 D9 0.00586 -0.00000 -0.00018 0.00008 -0.00010 0.00576 D10 -3.13464 -0.00000 -0.00022 0.00013 -0.00009 -3.13473 D11 3.11805 0.00001 0.00038 0.00013 0.00050 3.11855 D12 -0.03340 0.00001 0.00072 -0.00004 0.00068 -0.03272 D13 -0.00342 0.00000 0.00015 -0.00005 0.00009 -0.00332 D14 3.12832 0.00000 0.00049 -0.00022 0.00027 3.12859 D15 1.78023 -0.00262 -0.00000 0.00000 -0.00000 1.78023 D16 -2.36943 -0.00135 -0.00015 -0.00014 -0.00029 -2.36971 D17 -0.39289 -0.00135 -0.00023 0.00004 -0.00018 -0.39308 D18 -0.44658 -0.00120 -0.00006 0.00003 -0.00003 -0.44662 D19 1.68694 0.00007 -0.00021 -0.00011 -0.00032 1.68662 D20 -2.61971 0.00007 -0.00029 0.00008 -0.00022 -2.61992 D21 -2.36579 -0.00122 0.00004 0.00006 0.00011 -2.36568 D22 -0.23227 0.00004 -0.00011 -0.00007 -0.00018 -0.23245 D23 1.74427 0.00005 -0.00019 0.00011 -0.00008 1.74419 D24 -3.08932 0.00053 0.00027 -0.00023 0.00005 -3.08928 D25 -1.00025 0.00053 0.00040 -0.00026 0.00014 -1.00011 D26 1.10806 0.00054 0.00026 -0.00014 0.00012 1.10818 D27 1.06586 -0.00026 0.00035 -0.00015 0.00019 1.06606 D28 -3.12825 -0.00026 0.00047 -0.00018 0.00029 -3.12796 D29 -1.01994 -0.00026 0.00034 -0.00007 0.00027 -1.01967 D30 -0.94205 -0.00028 0.00051 -0.00033 0.00018 -0.94187 D31 1.14702 -0.00027 0.00064 -0.00036 0.00027 1.14730 D32 -3.02785 -0.00027 0.00050 -0.00025 0.00025 -3.02760 D33 -0.00470 0.00000 0.00006 -0.00001 0.00004 -0.00465 D34 3.13741 -0.00000 0.00000 -0.00007 -0.00006 3.13734 D35 3.13579 0.00000 0.00009 -0.00006 0.00004 3.13583 D36 -0.00529 -0.00000 0.00004 -0.00011 -0.00007 -0.00536 D37 0.00099 -0.00000 0.00011 -0.00010 0.00001 0.00100 D38 -3.14006 -0.00000 0.00001 -0.00014 -0.00013 -3.14019 D39 -3.14112 0.00000 0.00016 -0.00004 0.00012 -3.14099 D40 0.00102 -0.00000 0.00006 -0.00008 -0.00002 0.00100 D41 0.00142 0.00000 -0.00014 0.00013 -0.00001 0.00140 D42 -3.13839 -0.00000 -0.00024 0.00015 -0.00010 -3.13849 D43 -3.14072 0.00000 -0.00004 0.00017 0.00013 -3.14059 D44 0.00266 0.00000 -0.00014 0.00019 0.00004 0.00270 D45 -0.00017 -0.00000 0.00001 -0.00006 -0.00004 -0.00021 D46 -3.13195 -0.00000 -0.00033 0.00011 -0.00021 -3.13217 D47 3.13964 0.00000 0.00011 -0.00007 0.00004 3.13969 D48 0.00786 -0.00000 -0.00023 0.00010 -0.00013 0.00773 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.008598 0.001800 NO RMS Displacement 0.002273 0.001200 NO Predicted change in Energy=-9.423481D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041606 -0.088020 -0.208213 2 6 0 0.264084 0.002358 1.273350 3 6 0 1.682558 -0.353533 1.775826 4 6 0 2.646688 0.774313 2.149264 5 1 0 3.612179 0.346608 2.429639 6 1 0 2.816590 1.468719 1.324253 7 1 0 2.272409 1.352259 2.993202 8 6 0 -1.087335 -0.751034 -0.692853 9 6 0 -1.308590 -0.878732 -2.059971 10 6 0 -0.402685 -0.337931 -2.964762 11 6 0 0.725060 0.329480 -2.493462 12 6 0 0.944939 0.453009 -1.128187 13 1 0 1.821847 0.982387 -0.776207 14 1 0 1.434260 0.756204 -3.192835 15 1 0 -0.572601 -0.434423 -4.030408 16 1 0 -2.188857 -1.400376 -2.416388 17 1 0 -1.800744 -1.170572 0.008046 18 1 0 1.559398 -0.988914 2.656997 19 1 0 2.136317 -0.984057 1.006664 20 35 0 -0.382043 1.808921 1.942110 21 1 0 -0.455522 -0.645640 1.763763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500898 0.000000 3 C 2.588365 1.546353 0.000000 4 C 3.617702 2.653288 1.530045 0.000000 5 H 4.460512 3.558828 2.154323 1.092573 0.000000 6 H 3.531632 2.944162 2.193297 1.091655 1.764646 7 H 4.159320 2.968753 2.177076 1.089192 1.767462 8 C 1.396055 2.501976 3.731580 4.934292 5.748061 9 C 2.424307 3.789545 4.892457 6.007865 6.772890 10 C 2.803286 4.303716 5.178963 6.057146 6.759238 11 C 2.421523 3.808986 4.428332 5.044347 5.707248 12 C 1.398239 2.536538 3.102882 3.706868 4.447878 13 H 2.153519 2.754589 2.883913 3.046643 3.726520 14 H 3.400024 4.678077 5.097133 5.477986 6.043453 15 H 3.886698 5.387084 6.229337 7.072002 7.736576 16 H 3.401952 4.647445 5.801585 6.996923 7.758089 17 H 2.147776 2.690776 3.990738 5.305379 6.120923 18 H 3.365225 2.138911 1.093316 2.132829 2.459516 19 H 2.581980 2.132930 1.093191 2.158211 2.444115 20 Br 2.898578 2.031845 2.994402 3.207263 4.281339 21 H 2.108736 1.085468 2.157976 3.433450 4.239592 6 7 8 9 10 6 H 0.000000 7 H 1.759286 0.000000 8 C 4.923073 5.412829 0.000000 9 C 5.829289 6.582966 1.390782 0.000000 10 C 5.658919 6.746125 2.408520 1.389884 0.000000 11 C 4.499701 5.791705 2.773892 2.404875 1.392612 12 C 3.247954 4.422293 2.401951 2.778516 2.411366 13 H 2.374439 3.814217 3.387482 3.861535 3.388444 14 H 4.777300 6.270952 3.857476 3.388159 2.150236 15 H 6.616718 7.785719 3.391824 2.149817 1.083413 16 H 6.875943 7.532832 2.146059 1.083519 2.149399 17 H 5.478872 5.645034 1.084539 2.145713 3.389019 18 H 3.065404 2.470326 4.275895 5.521530 5.989802 19 H 2.565101 3.069727 3.651655 4.613321 4.757755 20 Br 3.275476 2.891272 3.740834 4.909035 5.356005 21 H 3.920511 3.597878 2.538751 3.924666 4.738821 11 12 13 14 15 11 C 0.000000 12 C 1.388374 0.000000 13 H 2.139672 1.083097 0.000000 14 H 1.083597 2.143394 2.457941 0.000000 15 H 2.151668 3.393133 4.281420 2.479236 0.000000 16 H 3.389580 3.862017 4.945048 4.287270 2.480002 17 H 3.858417 3.386121 4.286427 4.942000 4.284783 18 H 5.381590 4.096867 3.967593 6.105869 7.040900 19 H 3.995986 2.835864 2.672904 4.599694 5.745644 20 Br 4.805072 3.609169 3.595767 5.547507 6.382780 21 H 4.524223 3.395835 3.779991 5.486740 5.799202 16 17 18 19 20 16 H 0.000000 17 H 2.466033 0.000000 18 H 6.321230 4.282581 0.000000 19 H 5.531522 4.066015 1.748273 0.000000 20 Br 5.706195 3.825010 3.479675 3.875296 0.000000 21 H 4.587781 2.273262 2.230607 2.721278 2.462129 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5739781 0.5735474 0.4949105 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.3109210578 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.74D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.000632 -0.001795 -0.000056 Rot= 1.000000 -0.000209 0.000014 -0.000295 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82902416 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000807717 0.002828997 -0.000295166 2 6 -0.000670019 -0.004021344 -0.000929373 3 6 -0.001153030 0.001102003 0.004030726 4 6 0.001024460 0.000085399 -0.002805087 5 1 -0.000001296 -0.000004236 -0.000000349 6 1 -0.000001810 -0.000004940 0.000002354 7 1 -0.000000131 -0.000003763 -0.000001346 8 6 -0.000000489 0.000002582 -0.000000629 9 6 -0.000004029 0.000000408 0.000001458 10 6 0.000001993 0.000001513 0.000000764 11 6 0.000000864 -0.000000471 -0.000000714 12 6 0.000000631 0.000000069 0.000006258 13 1 0.000002009 -0.000002040 -0.000001838 14 1 -0.000000249 -0.000000667 -0.000000227 15 1 -0.000001522 -0.000001364 0.000000430 16 1 -0.000000565 0.000001200 -0.000000409 17 1 0.000000404 0.000000840 0.000001745 18 1 -0.000000162 0.000005684 0.000000663 19 1 -0.000001956 0.000003359 -0.000002462 20 35 -0.000001391 0.000005704 -0.000002418 21 1 -0.000001429 0.000001067 -0.000004380 ------------------------------------------------------------------- Cartesian Forces: Max 0.004030726 RMS 0.000925330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002633668 RMS 0.000434589 Search for a local minimum. Step number 6 out of a maximum of 115 on scan point 18 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.95D-08 DEPred=-9.42D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 8.19D-03 DXMaxT set to 4.94D-01 ITU= 0 1 -1 0 1 0 Eigenvalues --- 0.00125 0.00236 0.01220 0.01603 0.02069 Eigenvalues --- 0.02150 0.02197 0.02228 0.02260 0.02346 Eigenvalues --- 0.02637 0.02843 0.03606 0.04671 0.05085 Eigenvalues --- 0.05388 0.05677 0.08744 0.10290 0.11165 Eigenvalues --- 0.12287 0.13209 0.14589 0.15353 0.15856 Eigenvalues --- 0.15947 0.16017 0.16139 0.16362 0.17840 Eigenvalues --- 0.20697 0.22025 0.22352 0.22889 0.22958 Eigenvalues --- 0.25063 0.29036 0.31356 0.32005 0.33132 Eigenvalues --- 0.33989 0.34430 0.34605 0.34986 0.35150 Eigenvalues --- 0.35451 0.35487 0.35576 0.35597 0.35659 Eigenvalues --- 0.36154 0.42633 0.42698 0.46353 0.47283 Eigenvalues --- 0.482561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-3.29546750D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10959 -0.11263 0.00697 -0.00444 0.00051 Iteration 1 RMS(Cart)= 0.00072067 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83629 -0.00000 -0.00001 -0.00000 -0.00001 2.83627 R2 2.63816 -0.00000 0.00001 -0.00000 0.00001 2.63817 R3 2.64229 -0.00000 -0.00001 -0.00000 -0.00001 2.64228 R4 2.92218 0.00000 -0.00003 0.00000 -0.00003 2.92215 R5 3.83963 0.00000 0.00009 0.00001 0.00011 3.83974 R6 2.05124 -0.00000 -0.00000 -0.00000 -0.00000 2.05123 R7 2.89137 0.00001 0.00002 0.00004 0.00006 2.89143 R8 2.06607 -0.00000 -0.00000 -0.00001 -0.00001 2.06606 R9 2.06583 -0.00000 -0.00000 -0.00001 -0.00001 2.06582 R10 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R11 2.06293 -0.00001 -0.00001 -0.00001 -0.00002 2.06291 R12 2.05827 -0.00000 -0.00000 -0.00001 -0.00001 2.05827 R13 2.62820 -0.00000 -0.00001 -0.00000 -0.00001 2.62818 R14 2.04948 0.00000 -0.00000 0.00000 0.00000 2.04948 R15 2.62650 0.00000 0.00001 0.00001 0.00001 2.62651 R16 2.04755 -0.00000 -0.00000 -0.00000 -0.00000 2.04755 R17 2.63166 0.00000 -0.00001 -0.00000 -0.00001 2.63165 R18 2.04735 0.00000 0.00000 0.00000 0.00000 2.04736 R19 2.62365 -0.00000 0.00001 0.00000 0.00001 2.62366 R20 2.04770 -0.00000 -0.00000 0.00000 -0.00000 2.04770 R21 2.04676 0.00000 -0.00000 0.00000 -0.00000 2.04676 A1 2.08420 0.00000 0.00000 0.00002 0.00002 2.08422 A2 2.12988 -0.00001 0.00000 -0.00002 -0.00002 2.12986 A3 2.06894 0.00000 -0.00000 0.00001 0.00001 2.06894 A4 2.02959 -0.00002 0.00008 -0.00002 0.00007 2.02966 A5 1.90848 -0.00093 -0.00007 -0.00003 -0.00010 1.90838 A6 1.88784 0.00100 0.00001 -0.00001 -0.00001 1.88784 A7 1.97076 -0.00007 -0.00004 0.00003 -0.00000 1.97076 A8 1.90067 0.00011 0.00004 0.00002 0.00006 1.90072 A9 1.74291 -0.00001 -0.00004 0.00002 -0.00003 1.74288 A10 2.08023 0.00002 -0.00001 0.00000 -0.00001 2.08022 A11 1.86744 -0.00003 0.00001 0.00001 0.00001 1.86745 A12 1.85967 0.00003 0.00001 -0.00001 -0.00000 1.85966 A13 1.87827 0.00096 -0.00000 -0.00003 -0.00003 1.87825 A14 1.91275 -0.00097 -0.00000 -0.00001 -0.00001 1.91274 A15 1.85317 -0.00001 0.00000 0.00004 0.00004 1.85321 A16 1.90806 -0.00000 -0.00000 -0.00003 -0.00003 1.90803 A17 1.96331 -0.00000 -0.00000 -0.00000 -0.00001 1.96330 A18 1.94305 -0.00000 -0.00001 -0.00003 -0.00004 1.94302 A19 1.88117 0.00000 0.00002 0.00002 0.00005 1.88122 A20 1.88867 0.00000 0.00000 0.00001 0.00001 1.88868 A21 1.87709 0.00000 -0.00001 0.00003 0.00002 1.87711 A22 2.11005 -0.00000 0.00000 -0.00001 -0.00000 2.11005 A23 2.08438 -0.00000 -0.00001 -0.00001 -0.00001 2.08437 A24 2.08875 0.00000 0.00001 0.00001 0.00002 2.08877 A25 2.09496 -0.00000 -0.00000 -0.00000 -0.00000 2.09496 A26 2.09070 0.00000 0.00000 0.00001 0.00001 2.09071 A27 2.09753 -0.00000 -0.00000 -0.00001 -0.00001 2.09751 A28 2.08746 0.00000 0.00000 0.00001 0.00001 2.08747 A29 2.09836 -0.00000 -0.00000 -0.00001 -0.00002 2.09835 A30 2.09736 0.00000 0.00000 0.00001 0.00001 2.09737 A31 2.09866 -0.00000 -0.00000 -0.00001 -0.00001 2.09866 A32 2.09475 0.00000 0.00000 0.00000 0.00000 2.09476 A33 2.08977 0.00000 -0.00000 0.00000 0.00000 2.08977 A34 2.10629 -0.00000 0.00000 -0.00000 -0.00000 2.10628 A35 2.09251 0.00000 0.00002 0.00001 0.00002 2.09253 A36 2.08435 -0.00000 -0.00002 -0.00001 -0.00002 2.08433 D1 2.31281 0.00064 0.00112 0.00000 0.00112 2.31393 D2 -1.71321 -0.00034 0.00108 0.00001 0.00108 -1.71212 D3 0.16884 -0.00030 0.00100 0.00000 0.00100 0.16984 D4 -0.80889 0.00064 0.00104 -0.00002 0.00102 -0.80787 D5 1.44827 -0.00034 0.00100 -0.00002 0.00098 1.44926 D6 -2.95287 -0.00030 0.00093 -0.00002 0.00090 -2.95196 D7 -3.11664 -0.00000 -0.00010 -0.00003 -0.00013 -3.11677 D8 0.02606 -0.00000 -0.00009 -0.00004 -0.00013 0.02593 D9 0.00576 -0.00000 -0.00003 -0.00000 -0.00003 0.00573 D10 -3.13473 -0.00000 -0.00002 -0.00001 -0.00003 -3.13475 D11 3.11855 0.00000 0.00010 0.00002 0.00013 3.11867 D12 -0.03272 0.00000 0.00015 0.00003 0.00019 -0.03254 D13 -0.00332 0.00000 0.00003 -0.00000 0.00003 -0.00330 D14 3.12859 0.00000 0.00008 0.00001 0.00009 3.12867 D15 1.78023 -0.00263 -0.00000 0.00000 -0.00000 1.78023 D16 -2.36971 -0.00135 -0.00000 -0.00003 -0.00003 -2.36975 D17 -0.39308 -0.00135 0.00001 0.00001 0.00002 -0.39305 D18 -0.44662 -0.00121 0.00006 0.00003 0.00009 -0.44653 D19 1.68662 0.00007 0.00006 -0.00000 0.00005 1.68668 D20 -2.61992 0.00007 0.00007 0.00004 0.00011 -2.61982 D21 -2.36568 -0.00123 0.00010 -0.00002 0.00008 -2.36560 D22 -0.23245 0.00005 0.00010 -0.00005 0.00005 -0.23240 D23 1.74419 0.00005 0.00011 -0.00000 0.00010 1.74430 D24 -3.08928 0.00053 0.00013 0.00002 0.00015 -3.08913 D25 -1.00011 0.00053 0.00016 0.00002 0.00018 -0.99993 D26 1.10818 0.00054 0.00013 0.00004 0.00017 1.10835 D27 1.06606 -0.00026 0.00013 0.00003 0.00016 1.06622 D28 -3.12796 -0.00026 0.00015 0.00004 0.00019 -3.12777 D29 -1.01967 -0.00026 0.00013 0.00005 0.00018 -1.01949 D30 -0.94187 -0.00027 0.00013 0.00000 0.00013 -0.94174 D31 1.14730 -0.00027 0.00015 0.00001 0.00016 1.14745 D32 -3.02760 -0.00027 0.00013 0.00002 0.00015 -3.02745 D33 -0.00465 0.00000 0.00001 0.00001 0.00002 -0.00464 D34 3.13734 -0.00000 -0.00001 0.00000 -0.00001 3.13733 D35 3.13583 0.00000 -0.00000 0.00002 0.00001 3.13584 D36 -0.00536 0.00000 -0.00003 0.00001 -0.00001 -0.00537 D37 0.00100 -0.00000 0.00001 -0.00000 0.00001 0.00101 D38 -3.14019 -0.00000 -0.00002 -0.00000 -0.00002 -3.14021 D39 -3.14099 0.00000 0.00003 0.00000 0.00003 -3.14096 D40 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D41 0.00140 -0.00000 -0.00001 -0.00000 -0.00001 0.00139 D42 -3.13849 0.00000 -0.00003 0.00001 -0.00002 -3.13851 D43 -3.14059 0.00000 0.00002 -0.00000 0.00002 -3.14057 D44 0.00270 0.00000 0.00001 0.00001 0.00001 0.00271 D45 -0.00021 -0.00000 -0.00001 0.00001 -0.00001 -0.00022 D46 -3.13217 -0.00000 -0.00006 -0.00000 -0.00006 -3.13223 D47 3.13969 -0.00000 0.00000 -0.00001 -0.00000 3.13969 D48 0.00773 -0.00000 -0.00004 -0.00002 -0.00006 0.00767 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002724 0.001800 NO RMS Displacement 0.000721 0.001200 YES Predicted change in Energy=-8.677266D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041720 -0.088402 -0.208222 2 6 0 0.264253 0.001833 1.273334 3 6 0 1.682889 -0.353430 1.775745 4 6 0 2.646473 0.774868 2.149354 5 1 0 3.612213 0.347584 2.429513 6 1 0 2.815878 1.469572 1.324503 7 1 0 2.271958 1.352371 2.993487 8 6 0 -1.087626 -0.750712 -0.692889 9 6 0 -1.309014 -0.878122 -2.060006 10 6 0 -0.402820 -0.337747 -2.964773 11 6 0 0.725340 0.328934 -2.493450 12 6 0 0.945345 0.452180 -1.128164 13 1 0 1.822621 0.980945 -0.776181 14 1 0 1.434771 0.755306 -3.192805 15 1 0 -0.572836 -0.434042 -4.030422 16 1 0 -2.189586 -1.399224 -2.416460 17 1 0 -1.801239 -1.169913 0.008005 18 1 0 1.560062 -0.988973 2.656839 19 1 0 2.136959 -0.983592 1.006477 20 35 0 -0.382718 1.808097 1.942259 21 1 0 -0.455085 -0.646508 1.763684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500890 0.000000 3 C 2.588397 1.546337 0.000000 4 C 3.617753 2.653293 1.530077 0.000000 5 H 4.460510 3.558810 2.154327 1.092572 0.000000 6 H 3.531640 2.944091 2.193313 1.091646 1.764668 7 H 4.159414 2.968797 2.177074 1.089188 1.767468 8 C 1.396059 2.501986 3.731989 4.934494 5.748403 9 C 2.424303 3.789544 4.892828 6.008075 6.773227 10 C 2.803277 4.303702 5.179087 6.057259 6.759326 11 C 2.421523 3.808971 4.428154 5.044327 5.707009 12 C 1.398235 2.536512 3.102526 3.706762 4.447493 13 H 2.153529 2.754575 2.883125 3.046302 3.725622 14 H 3.400024 4.678058 5.096797 5.477888 6.043008 15 H 3.886690 5.387071 6.229475 7.072131 7.736688 16 H 3.401955 4.647458 5.802097 6.997199 7.758586 17 H 2.147771 2.690781 3.991327 5.305628 6.121434 18 H 3.365258 2.138902 1.093311 2.132831 2.459550 19 H 2.582032 2.132910 1.093187 2.158230 2.444061 20 Br 2.898521 2.031901 2.994438 3.207249 4.281353 21 H 2.108723 1.085466 2.158002 3.433470 4.239630 6 7 8 9 10 6 H 0.000000 7 H 1.759287 0.000000 8 C 4.923096 5.412867 0.000000 9 C 5.829349 6.583027 1.390775 0.000000 10 C 5.659002 6.746243 2.408518 1.389891 0.000000 11 C 4.499797 5.791884 2.773897 2.404882 1.392607 12 C 3.248008 4.422471 2.401955 2.778519 2.411362 13 H 2.374487 3.814480 3.387494 3.861538 3.388432 14 H 4.777416 6.271170 3.857480 3.388167 2.150233 15 H 6.616824 7.785847 3.391815 2.149814 1.083414 16 H 6.876006 7.532872 2.146061 1.083519 2.149399 17 H 5.478852 5.644993 1.084539 2.145716 3.389025 18 H 3.065394 2.470227 4.276411 5.522002 5.989951 19 H 2.565168 3.069716 3.652401 4.614019 4.757985 20 Br 3.275246 2.891379 3.740107 4.908352 5.355746 21 H 3.920444 3.597874 2.538842 3.924722 4.738815 11 12 13 14 15 11 C 0.000000 12 C 1.388379 0.000000 13 H 2.139663 1.083096 0.000000 14 H 1.083597 2.143400 2.457928 0.000000 15 H 2.151669 3.393135 4.281412 2.479241 0.000000 16 H 3.389580 3.862020 4.945050 4.287268 2.479985 17 H 3.858422 3.386118 4.286432 4.942005 4.284784 18 H 5.381367 4.096467 3.966755 6.105451 7.041069 19 H 3.995608 2.835151 2.671346 4.599000 5.745898 20 Br 4.805333 3.609676 3.596890 5.548019 6.382495 21 H 4.524166 3.395748 3.779877 5.486658 5.799195 16 17 18 19 20 16 H 0.000000 17 H 2.466055 0.000000 18 H 6.321908 4.283386 0.000000 19 H 5.532471 4.067071 1.748294 0.000000 20 Br 5.705270 3.823883 3.479744 3.875305 0.000000 21 H 4.587884 2.273431 2.230656 2.721339 2.462156 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5738834 0.5736304 0.4948932 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.3141341740 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.74D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.000209 -0.000543 -0.000040 Rot= 1.000000 -0.000057 0.000009 -0.000086 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) = -2923.82902417 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000811939 0.002830850 -0.000295588 2 6 -0.000674052 -0.004014956 -0.000931098 3 6 -0.001148382 0.001114867 0.004030653 4 6 0.001012690 0.000068934 -0.002804842 5 1 0.000000146 -0.000001509 -0.000000286 6 1 0.000000307 -0.000001527 -0.000000326 7 1 0.000000801 -0.000000368 -0.000000471 8 6 -0.000000300 0.000000832 -0.000000342 9 6 -0.000001071 0.000000363 0.000001333 10 6 0.000000056 0.000000309 -0.000000003 11 6 -0.000000308 -0.000000716 -0.000000662 12 6 0.000000171 -0.000000496 0.000001312 13 1 0.000000715 -0.000000901 -0.000000780 14 1 0.000000116 -0.000001181 -0.000000254 15 1 -0.000000790 -0.000000249 0.000000284 16 1 -0.000000986 0.000001129 0.000000592 17 1 -0.000000567 0.000001342 0.000000864 18 1 -0.000000416 0.000001100 -0.000000222 19 1 -0.000000583 -0.000000348 -0.000000012 20 35 0.000001151 0.000001551 -0.000000317 21 1 -0.000000638 0.000000973 0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.004030653 RMS 0.000925021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002632591 RMS 0.000434403 Search for a local minimum. Step number 7 out of a maximum of 115 on scan point 18 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -8.65D-09 DEPred=-8.68D-09 R= 9.97D-01 Trust test= 9.97D-01 RLast= 2.59D-03 DXMaxT set to 4.94D-01 ITU= 0 0 1 -1 0 1 0 Eigenvalues --- 0.00128 0.00237 0.01213 0.01608 0.02066 Eigenvalues --- 0.02150 0.02198 0.02230 0.02258 0.02346 Eigenvalues --- 0.02637 0.02845 0.03615 0.04613 0.05067 Eigenvalues --- 0.05368 0.05677 0.08730 0.10227 0.11204 Eigenvalues --- 0.12231 0.13205 0.14371 0.15346 0.15855 Eigenvalues --- 0.15947 0.16017 0.16116 0.16361 0.17813 Eigenvalues --- 0.20757 0.22013 0.22349 0.22853 0.22952 Eigenvalues --- 0.25057 0.28821 0.31337 0.32043 0.33138 Eigenvalues --- 0.33971 0.34426 0.34601 0.34975 0.35166 Eigenvalues --- 0.35450 0.35507 0.35577 0.35599 0.35661 Eigenvalues --- 0.36170 0.42605 0.42707 0.46354 0.47285 Eigenvalues --- 0.482551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.98747116D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.01482 -0.01482 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00001431 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83627 0.00000 -0.00000 0.00000 0.00000 2.83627 R2 2.63817 -0.00000 0.00000 -0.00000 -0.00000 2.63817 R3 2.64228 -0.00000 -0.00000 -0.00000 -0.00000 2.64228 R4 2.92215 -0.00000 -0.00000 -0.00000 -0.00000 2.92215 R5 3.83974 0.00000 0.00000 0.00000 0.00001 3.83974 R6 2.05123 0.00000 -0.00000 0.00000 0.00000 2.05123 R7 2.89143 0.00000 0.00000 0.00001 0.00001 2.89144 R8 2.06606 -0.00000 -0.00000 -0.00000 -0.00000 2.06605 R9 2.06582 -0.00000 -0.00000 -0.00000 -0.00000 2.06582 R10 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R11 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R12 2.05827 0.00000 -0.00000 -0.00000 -0.00000 2.05827 R13 2.62818 -0.00000 -0.00000 -0.00000 -0.00000 2.62818 R14 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R15 2.62651 0.00000 0.00000 0.00000 0.00000 2.62652 R16 2.04755 -0.00000 -0.00000 -0.00000 -0.00000 2.04755 R17 2.63165 -0.00000 -0.00000 -0.00000 -0.00000 2.63164 R18 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R19 2.62366 0.00000 0.00000 0.00000 0.00000 2.62366 R20 2.04770 0.00000 -0.00000 0.00000 0.00000 2.04770 R21 2.04676 0.00000 -0.00000 -0.00000 -0.00000 2.04676 A1 2.08422 0.00000 0.00000 0.00000 0.00000 2.08422 A2 2.12986 -0.00000 -0.00000 -0.00000 -0.00000 2.12986 A3 2.06894 0.00000 0.00000 0.00000 0.00000 2.06895 A4 2.02966 -0.00002 0.00000 0.00000 0.00000 2.02966 A5 1.90838 -0.00093 -0.00000 -0.00000 -0.00000 1.90837 A6 1.88784 0.00100 -0.00000 -0.00000 -0.00000 1.88784 A7 1.97076 -0.00007 -0.00000 0.00000 0.00000 1.97076 A8 1.90072 0.00011 0.00000 0.00000 0.00001 1.90073 A9 1.74288 -0.00001 -0.00000 -0.00000 -0.00000 1.74288 A10 2.08022 0.00001 -0.00000 -0.00001 -0.00001 2.08021 A11 1.86745 -0.00003 0.00000 -0.00000 0.00000 1.86745 A12 1.85966 0.00004 -0.00000 0.00000 0.00000 1.85967 A13 1.87825 0.00096 -0.00000 -0.00000 -0.00000 1.87824 A14 1.91274 -0.00097 -0.00000 0.00000 0.00000 1.91275 A15 1.85321 -0.00001 0.00000 0.00001 0.00001 1.85322 A16 1.90803 -0.00000 -0.00000 -0.00000 -0.00000 1.90803 A17 1.96330 -0.00000 -0.00000 -0.00000 -0.00000 1.96330 A18 1.94302 -0.00000 -0.00000 -0.00000 -0.00000 1.94301 A19 1.88122 0.00000 0.00000 0.00001 0.00001 1.88123 A20 1.88868 0.00000 0.00000 0.00000 0.00000 1.88868 A21 1.87711 0.00000 0.00000 0.00000 0.00000 1.87711 A22 2.11005 -0.00000 -0.00000 -0.00000 -0.00000 2.11005 A23 2.08437 -0.00000 -0.00000 -0.00000 -0.00000 2.08437 A24 2.08877 0.00000 0.00000 0.00000 0.00000 2.08877 A25 2.09496 -0.00000 -0.00000 -0.00000 -0.00000 2.09496 A26 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A27 2.09751 -0.00000 -0.00000 -0.00000 -0.00000 2.09751 A28 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A29 2.09835 -0.00000 -0.00000 -0.00000 -0.00000 2.09834 A30 2.09737 0.00000 0.00000 0.00000 0.00000 2.09737 A31 2.09866 -0.00000 -0.00000 -0.00000 -0.00000 2.09865 A32 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A33 2.08977 0.00000 0.00000 -0.00000 -0.00000 2.08977 A34 2.10628 -0.00000 -0.00000 -0.00000 -0.00000 2.10628 A35 2.09253 0.00000 0.00000 0.00000 0.00000 2.09254 A36 2.08433 -0.00000 -0.00000 -0.00000 -0.00000 2.08433 D1 2.31393 0.00064 0.00002 0.00000 0.00002 2.31395 D2 -1.71212 -0.00034 0.00002 -0.00000 0.00001 -1.71211 D3 0.16984 -0.00030 0.00001 -0.00001 0.00001 0.16985 D4 -0.80787 0.00064 0.00002 0.00000 0.00002 -0.80786 D5 1.44926 -0.00034 0.00001 -0.00000 0.00001 1.44927 D6 -2.95196 -0.00030 0.00001 -0.00001 0.00001 -2.95196 D7 -3.11677 -0.00000 -0.00000 -0.00000 -0.00001 -3.11678 D8 0.02593 -0.00000 -0.00000 -0.00000 -0.00001 0.02593 D9 0.00573 -0.00000 -0.00000 -0.00000 -0.00001 0.00572 D10 -3.13475 -0.00000 -0.00000 -0.00000 -0.00000 -3.13476 D11 3.11867 0.00000 0.00000 0.00001 0.00001 3.11868 D12 -0.03254 0.00000 0.00000 0.00001 0.00001 -0.03253 D13 -0.00330 0.00000 0.00000 0.00001 0.00001 -0.00329 D14 3.12867 0.00000 0.00000 0.00001 0.00001 3.12868 D15 1.78023 -0.00263 -0.00000 0.00000 -0.00000 1.78023 D16 -2.36975 -0.00135 -0.00000 -0.00001 -0.00001 -2.36976 D17 -0.39305 -0.00135 0.00000 -0.00000 0.00000 -0.39305 D18 -0.44653 -0.00121 0.00000 0.00000 0.00000 -0.44652 D19 1.68668 0.00007 0.00000 -0.00000 -0.00000 1.68667 D20 -2.61982 0.00007 0.00000 0.00000 0.00000 -2.61981 D21 -2.36560 -0.00123 0.00000 0.00000 0.00000 -2.36560 D22 -0.23240 0.00006 0.00000 -0.00001 -0.00000 -0.23240 D23 1.74430 0.00005 0.00000 0.00000 0.00000 1.74430 D24 -3.08913 0.00053 0.00000 0.00000 0.00000 -3.08913 D25 -0.99993 0.00053 0.00000 0.00000 0.00001 -0.99993 D26 1.10835 0.00053 0.00000 0.00000 0.00000 1.10835 D27 1.06622 -0.00026 0.00000 0.00001 0.00001 1.06623 D28 -3.12777 -0.00026 0.00000 0.00001 0.00001 -3.12776 D29 -1.01949 -0.00026 0.00000 0.00001 0.00001 -1.01948 D30 -0.94174 -0.00027 0.00000 0.00000 0.00000 -0.94174 D31 1.14745 -0.00027 0.00000 0.00000 0.00001 1.14746 D32 -3.02745 -0.00027 0.00000 0.00000 0.00000 -3.02744 D33 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00464 D34 3.13733 0.00000 -0.00000 0.00000 0.00000 3.13733 D35 3.13584 0.00000 0.00000 -0.00000 -0.00000 3.13584 D36 -0.00537 0.00000 -0.00000 0.00000 0.00000 -0.00537 D37 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D38 -3.14021 0.00000 -0.00000 0.00000 0.00000 -3.14021 D39 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D40 0.00100 0.00000 0.00000 0.00000 0.00000 0.00101 D41 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D42 -3.13851 -0.00000 -0.00000 -0.00000 -0.00000 -3.13851 D43 -3.14057 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D44 0.00271 -0.00000 0.00000 -0.00000 -0.00000 0.00271 D45 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D46 -3.13223 -0.00000 -0.00000 -0.00000 -0.00000 -3.13224 D47 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13968 D48 0.00767 -0.00000 -0.00000 -0.00000 -0.00000 0.00767 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000062 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-1.515591D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5009 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3961 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3982 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5463 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0319 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0855 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5301 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0933 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0932 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0916 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0892 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3908 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3899 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3926 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3884 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0831 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.4168 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.032 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.5418 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.2909 -DE/DX = 0.0 ! ! A5 A(1,2,20) 109.342 -DE/DX = -0.0009 ! ! A6 A(1,2,21) 108.1651 -DE/DX = 0.001 ! ! A7 A(3,2,20) 112.9161 -DE/DX = -0.0001 ! ! A8 A(3,2,21) 108.9035 -DE/DX = 0.0001 ! ! A9 A(20,2,21) 99.8598 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.1877 -DE/DX = 0.0 ! ! A11 A(2,3,18) 106.9971 -DE/DX = 0.0 ! ! A12 A(2,3,19) 106.5508 -DE/DX = 0.0 ! ! A13 A(4,3,18) 107.6156 -DE/DX = 0.001 ! ! A14 A(4,3,19) 109.5922 -DE/DX = -0.001 ! ! A15 A(18,3,19) 106.1813 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.3222 -DE/DX = 0.0 ! ! A17 A(3,4,6) 112.4889 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.3266 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.7859 -DE/DX = 0.0 ! ! A20 A(5,4,7) 108.2135 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.5502 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.8969 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.4256 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.6774 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.0322 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7891 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.1788 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.6031 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2264 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1705 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.2441 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0206 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.7352 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6811 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.8932 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.4234 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 132.5787 -DE/DX = 0.0006 ! ! D2 D(8,1,2,20) -98.0975 -DE/DX = -0.0003 ! ! D3 D(8,1,2,21) 9.7312 -DE/DX = -0.0003 ! ! D4 D(12,1,2,3) -46.2876 -DE/DX = 0.0006 ! ! D5 D(12,1,2,20) 83.0362 -DE/DX = -0.0003 ! ! D6 D(12,1,2,21) -169.1351 -DE/DX = -0.0003 ! ! D7 D(2,1,8,9) -178.5778 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.4859 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.3281 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.6082 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 178.6869 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -1.8643 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.1889 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 179.2598 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 101.9998 -DE/DX = -0.0026 ! ! D16 D(1,2,3,18) -135.7765 -DE/DX = -0.0013 ! ! D17 D(1,2,3,19) -22.5204 -DE/DX = -0.0014 ! ! D18 D(20,2,3,4) -25.5842 -DE/DX = -0.0012 ! ! D19 D(20,2,3,18) 96.6394 -DE/DX = 0.0001 ! ! D20 D(20,2,3,19) -150.1045 -DE/DX = 0.0001 ! ! D21 D(21,2,3,4) -135.539 -DE/DX = -0.0012 ! ! D22 D(21,2,3,18) -13.3153 -DE/DX = 0.0001 ! ! D23 D(21,2,3,19) 99.9408 -DE/DX = 0.0001 ! ! D24 D(2,3,4,5) -176.9942 -DE/DX = 0.0005 ! ! D25 D(2,3,4,6) -57.292 -DE/DX = 0.0005 ! ! D26 D(2,3,4,7) 63.5038 -DE/DX = 0.0005 ! ! D27 D(18,3,4,5) 61.0897 -DE/DX = -0.0003 ! ! D28 D(18,3,4,6) -179.2081 -DE/DX = -0.0003 ! ! D29 D(18,3,4,7) -58.4123 -DE/DX = -0.0003 ! ! D30 D(19,3,4,5) -53.9579 -DE/DX = -0.0003 ! ! D31 D(19,3,4,6) 65.7443 -DE/DX = -0.0003 ! ! D32 D(19,3,4,7) -173.4599 -DE/DX = -0.0003 ! ! D33 D(1,8,9,10) -0.2657 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.7559 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.6705 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.3079 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 0.0579 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.9208 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) -179.9638 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) 0.0575 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.0797 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.8233 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) -179.9417 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.1554 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) -0.0125 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -179.4638 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.8908 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.4395 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01774256 RMS(Int)= 0.00824211 Iteration 2 RMS(Cart)= 0.00019482 RMS(Int)= 0.00824118 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00824118 Iteration 1 RMS(Cart)= 0.01151236 RMS(Int)= 0.00535977 Iteration 2 RMS(Cart)= 0.00747691 RMS(Int)= 0.00593805 Iteration 3 RMS(Cart)= 0.00485851 RMS(Int)= 0.00682061 Iteration 4 RMS(Cart)= 0.00315833 RMS(Int)= 0.00753732 Iteration 5 RMS(Cart)= 0.00205369 RMS(Int)= 0.00804737 Iteration 6 RMS(Cart)= 0.00133567 RMS(Int)= 0.00839419 Iteration 7 RMS(Cart)= 0.00086880 RMS(Int)= 0.00862537 Iteration 8 RMS(Cart)= 0.00056517 RMS(Int)= 0.00877792 Iteration 9 RMS(Cart)= 0.00036767 RMS(Int)= 0.00887803 Iteration 10 RMS(Cart)= 0.00023920 RMS(Int)= 0.00894352 Iteration 11 RMS(Cart)= 0.00015562 RMS(Int)= 0.00898627 Iteration 12 RMS(Cart)= 0.00010125 RMS(Int)= 0.00901415 Iteration 13 RMS(Cart)= 0.00006587 RMS(Int)= 0.00903231 Iteration 14 RMS(Cart)= 0.00004286 RMS(Int)= 0.00904414 Iteration 15 RMS(Cart)= 0.00002789 RMS(Int)= 0.00905184 Iteration 16 RMS(Cart)= 0.00001814 RMS(Int)= 0.00905685 Iteration 17 RMS(Cart)= 0.00001180 RMS(Int)= 0.00906011 Iteration 18 RMS(Cart)= 0.00000768 RMS(Int)= 0.00906223 Iteration 19 RMS(Cart)= 0.00000500 RMS(Int)= 0.00906361 Iteration 20 RMS(Cart)= 0.00000325 RMS(Int)= 0.00906451 Iteration 21 RMS(Cart)= 0.00000212 RMS(Int)= 0.00906509 Iteration 22 RMS(Cart)= 0.00000138 RMS(Int)= 0.00906547 Iteration 23 RMS(Cart)= 0.00000090 RMS(Int)= 0.00906572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049469 -0.071480 -0.230067 2 6 0 0.287424 0.041499 1.247552 3 6 0 1.701424 -0.338157 1.745221 4 6 0 2.645823 0.768556 2.220026 5 1 0 3.604735 0.328418 2.503753 6 1 0 2.837272 1.514742 1.446233 7 1 0 2.241067 1.290177 3.086525 8 6 0 -1.084262 -0.742022 -0.692731 9 6 0 -1.319839 -0.890421 -2.055373 10 6 0 -0.423687 -0.363143 -2.977730 11 6 0 0.708715 0.311561 -2.528462 12 6 0 0.942895 0.455766 -1.167572 13 1 0 1.823311 0.990546 -0.832897 14 1 0 1.410375 0.727813 -3.241639 15 1 0 -0.604770 -0.475796 -4.039964 16 1 0 -2.203600 -1.417612 -2.394604 17 1 0 -1.790091 -1.151086 0.021922 18 1 0 1.571610 -0.998882 2.606622 19 1 0 2.153504 -0.947628 0.958270 20 35 0 -0.357287 1.828358 1.968937 21 1 0 -0.434529 -0.620181 1.715805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500914 0.000000 3 C 2.588790 1.546354 0.000000 4 C 3.667379 2.652615 1.530406 0.000000 5 H 4.502622 3.558780 2.154596 1.092581 0.000000 6 H 3.619106 2.951550 2.193805 1.091880 1.764855 7 H 4.202023 2.959348 2.177564 1.089374 1.767539 8 C 1.396077 2.502024 3.723810 4.967850 5.774950 9 C 2.424337 3.789601 4.886465 6.062814 6.820749 10 C 2.803319 4.303768 5.179092 6.141605 6.837624 11 C 2.421558 3.809029 4.435310 5.148725 5.806066 12 C 1.398253 2.536549 3.112883 3.804421 4.536544 13 H 2.153559 2.754615 2.902930 3.169565 3.839937 14 H 3.400073 4.678128 5.107815 5.599802 6.163137 15 H 3.886748 5.387153 6.229433 7.162558 7.822206 16 H 3.402002 4.647527 5.792460 7.042092 7.796107 17 H 2.147797 2.690817 3.977599 5.309804 6.119850 18 H 3.350193 2.139766 1.093353 2.104098 2.430207 19 H 2.570359 2.131739 1.093217 2.186251 2.474446 20 Br 2.934358 2.031973 2.997020 3.194511 4.270067 21 H 2.078881 1.085494 2.154692 3.416343 4.223311 6 7 8 9 10 6 H 0.000000 7 H 1.759672 0.000000 8 C 5.004656 5.428667 0.000000 9 C 5.943705 6.623758 1.390795 0.000000 10 C 5.807905 6.827120 2.408553 1.389911 0.000000 11 C 4.666541 5.902022 2.773935 2.404913 1.392625 12 C 3.397363 4.525354 2.401985 2.778556 2.411396 13 H 2.548987 3.952994 3.387538 3.861589 3.388478 14 H 4.963007 6.407180 3.857533 3.388211 2.150260 15 H 6.775563 7.874280 3.391866 2.149846 1.083430 16 H 6.982917 7.558437 2.146093 1.083533 2.149426 17 H 5.527006 5.621547 1.084554 2.145749 3.389075 18 H 3.044127 2.432750 4.243272 5.486933 5.964090 19 H 2.601714 3.089484 3.640221 4.598850 4.740848 20 Br 3.252197 2.879251 3.770918 4.951094 5.410786 21 H 3.916025 3.561904 2.497608 3.883116 4.700581 11 12 13 14 15 11 C 0.000000 12 C 1.388401 0.000000 13 H 2.139693 1.083111 0.000000 14 H 1.083611 2.143433 2.457963 0.000000 15 H 2.151699 3.393185 4.281473 2.479275 0.000000 16 H 3.389623 3.862070 4.945116 4.287323 2.480017 17 H 3.858475 3.386160 4.286487 4.942072 4.284848 18 H 5.369445 4.093387 3.981390 6.099970 7.013369 19 H 3.978728 2.820335 2.659666 4.582420 5.728266 20 Br 4.864528 3.662263 3.647905 5.611233 6.440284 21 H 4.493212 3.371768 3.766718 5.458664 5.760096 16 17 18 19 20 16 H 0.000000 17 H 2.466095 0.000000 18 H 6.280112 4.243215 0.000000 19 H 5.517881 4.058336 1.748798 0.000000 20 Br 5.743317 3.836780 3.481461 3.877063 0.000000 21 H 4.545435 2.233528 2.227456 2.716431 2.462800 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5912724 0.5622874 0.4863158 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 743.8943231269 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.88D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.009156 0.015468 0.011336 Rot= 0.999996 0.000644 -0.001873 0.001949 Ang= 0.32 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82760326 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002114578 0.007029264 -0.001196110 2 6 -0.003965585 -0.009497549 0.000067684 3 6 -0.002213856 0.001395102 0.008768005 4 6 0.002933270 0.000724216 -0.006822445 5 1 0.000042019 -0.000027655 -0.000008479 6 1 0.000266688 0.000328065 0.000051471 7 1 -0.000251210 -0.000526334 -0.000316539 8 6 -0.000037869 0.000153019 -0.000055442 9 6 0.000024692 -0.000104045 0.000070585 10 6 0.000066373 0.000050383 0.000083598 11 6 0.000204970 0.000013484 -0.000157280 12 6 -0.000365569 0.000123064 -0.000231124 13 1 0.000216561 0.000119717 0.000287207 14 1 -0.000014344 -0.000017760 -0.000034171 15 1 -0.000000060 0.000002486 0.000013072 16 1 0.000016545 -0.000000625 0.000015808 17 1 -0.000045289 0.000026017 0.000000571 18 1 -0.001811643 -0.002250411 -0.001406537 19 1 0.002255193 0.002187204 0.000551401 20 35 0.000235542 -0.000814981 -0.002726361 21 1 0.000328992 0.001087339 0.003045085 ------------------------------------------------------------------- Cartesian Forces: Max 0.009497549 RMS 0.002326388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006799731 RMS 0.001358270 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 19 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00128 0.00237 0.01212 0.01608 0.02065 Eigenvalues --- 0.02150 0.02198 0.02230 0.02258 0.02346 Eigenvalues --- 0.02636 0.02844 0.03603 0.04663 0.05006 Eigenvalues --- 0.05368 0.05677 0.08708 0.10164 0.11222 Eigenvalues --- 0.12243 0.13211 0.14367 0.15338 0.15853 Eigenvalues --- 0.15947 0.16017 0.16115 0.16357 0.17911 Eigenvalues --- 0.20776 0.22014 0.22352 0.22856 0.22913 Eigenvalues --- 0.25137 0.28823 0.31324 0.32023 0.33144 Eigenvalues --- 0.33972 0.34430 0.34601 0.34977 0.35166 Eigenvalues --- 0.35449 0.35506 0.35577 0.35599 0.35661 Eigenvalues --- 0.36173 0.42608 0.42708 0.46354 0.47286 Eigenvalues --- 0.482571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.25145876D-03 EMin= 1.27642728D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02694956 RMS(Int)= 0.00065795 Iteration 2 RMS(Cart)= 0.00073458 RMS(Int)= 0.00016022 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00016021 Iteration 1 RMS(Cart)= 0.00001113 RMS(Int)= 0.00000514 Iteration 2 RMS(Cart)= 0.00000723 RMS(Int)= 0.00000570 Iteration 3 RMS(Cart)= 0.00000470 RMS(Int)= 0.00000654 Iteration 4 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000723 Iteration 5 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000772 Iteration 6 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000805 Iteration 7 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83632 0.00028 0.00000 -0.00040 -0.00040 2.83592 R2 2.63820 -0.00011 0.00000 -0.00052 -0.00052 2.63768 R3 2.64232 0.00007 0.00000 0.00000 0.00000 2.64232 R4 2.92219 0.00093 0.00000 0.00582 0.00582 2.92801 R5 3.83987 -0.00176 0.00000 0.00146 0.00146 3.84133 R6 2.05129 0.00043 0.00000 -0.00056 -0.00056 2.05073 R7 2.89205 0.00000 0.00000 -0.00037 -0.00037 2.89168 R8 2.06614 0.00047 0.00000 -0.00004 -0.00004 2.06610 R9 2.06588 -0.00068 0.00000 -0.00149 -0.00149 2.06439 R10 2.06468 0.00005 0.00000 0.00011 0.00011 2.06479 R11 2.06335 0.00023 0.00000 -0.00057 -0.00057 2.06279 R12 2.05862 -0.00041 0.00000 -0.00030 -0.00030 2.05832 R13 2.62822 -0.00004 0.00000 0.00023 0.00023 2.62845 R14 2.04951 0.00002 0.00000 -0.00005 -0.00005 2.04946 R15 2.62655 0.00014 0.00000 -0.00012 -0.00012 2.62643 R16 2.04758 -0.00002 0.00000 -0.00003 -0.00003 2.04755 R17 2.63168 -0.00002 0.00000 0.00026 0.00026 2.63194 R18 2.04739 -0.00001 0.00000 -0.00000 -0.00000 2.04738 R19 2.62370 0.00001 0.00000 -0.00042 -0.00042 2.62328 R20 2.04773 0.00001 0.00000 -0.00004 -0.00004 2.04769 R21 2.04678 0.00032 0.00000 0.00071 0.00071 2.04749 A1 2.08422 0.00048 0.00000 0.00283 0.00283 2.08705 A2 2.12986 -0.00056 0.00000 -0.00352 -0.00352 2.12634 A3 2.06894 0.00008 0.00000 0.00071 0.00071 2.06965 A4 2.03010 -0.00109 0.00000 -0.00596 -0.00645 2.02365 A5 1.94486 -0.00450 0.00000 -0.04061 -0.04068 1.90418 A6 1.84767 0.00461 0.00000 0.04056 0.04058 1.88825 A7 1.97335 0.00261 0.00000 0.00513 0.00446 1.97781 A8 1.89618 -0.00086 0.00000 0.00927 0.00894 1.90512 A9 1.74352 -0.00027 0.00000 -0.00202 -0.00157 1.74195 A10 2.07896 0.00060 0.00000 0.00288 0.00257 2.08154 A11 1.86853 -0.00201 0.00000 -0.00328 -0.00367 1.86486 A12 1.85807 0.00189 0.00000 0.00680 0.00648 1.86455 A13 1.83988 0.00401 0.00000 0.03673 0.03677 1.87664 A14 1.95121 -0.00440 0.00000 -0.04009 -0.03995 1.91126 A15 1.85389 -0.00010 0.00000 -0.00189 -0.00149 1.85240 A16 1.90800 0.00001 0.00000 -0.00109 -0.00109 1.90690 A17 1.96333 0.00069 0.00000 -0.00334 -0.00334 1.95999 A18 1.94310 -0.00087 0.00000 0.00191 0.00191 1.94501 A19 1.88120 -0.00021 0.00000 0.00188 0.00188 1.88308 A20 1.88854 0.00028 0.00000 0.00018 0.00018 1.88872 A21 1.87718 0.00011 0.00000 0.00061 0.00061 1.87779 A22 2.11005 -0.00013 0.00000 -0.00066 -0.00066 2.10939 A23 2.08437 0.00008 0.00000 0.00020 0.00020 2.08456 A24 2.08877 0.00005 0.00000 0.00046 0.00046 2.08923 A25 2.09496 0.00005 0.00000 0.00010 0.00010 2.09506 A26 2.09072 -0.00004 0.00000 0.00006 0.00006 2.09078 A27 2.09751 -0.00002 0.00000 -0.00016 -0.00016 2.09735 A28 2.08747 0.00010 0.00000 0.00032 0.00032 2.08778 A29 2.09835 -0.00005 0.00000 -0.00027 -0.00027 2.09807 A30 2.09737 -0.00005 0.00000 -0.00005 -0.00004 2.09733 A31 2.09866 -0.00022 0.00000 -0.00043 -0.00043 2.09823 A32 2.09475 0.00007 0.00000 0.00007 0.00007 2.09482 A33 2.08977 0.00015 0.00000 0.00036 0.00036 2.09014 A34 2.10628 0.00011 0.00000 -0.00004 -0.00004 2.10624 A35 2.09253 -0.00026 0.00000 -0.00096 -0.00096 2.09157 A36 2.08433 0.00015 0.00000 0.00100 0.00100 2.08533 D1 2.28862 0.00111 0.00000 0.01863 0.01845 2.30707 D2 -1.69803 -0.00063 0.00000 -0.02055 -0.02004 -1.71807 D3 0.18112 -0.00054 0.00000 -0.01970 -0.02003 0.16109 D4 -0.83318 0.00109 0.00000 0.01719 0.01701 -0.81617 D5 1.46335 -0.00065 0.00000 -0.02199 -0.02148 1.44187 D6 -2.94068 -0.00056 0.00000 -0.02114 -0.02147 -2.96215 D7 -3.11678 0.00008 0.00000 -0.00073 -0.00073 -3.11751 D8 0.02593 0.00004 0.00000 -0.00036 -0.00037 0.02556 D9 0.00572 0.00009 0.00000 0.00061 0.00061 0.00633 D10 -3.13476 0.00005 0.00000 0.00098 0.00098 -3.13378 D11 3.11868 -0.00007 0.00000 0.00178 0.00178 3.12046 D12 -0.03253 -0.00000 0.00000 0.00052 0.00052 -0.03201 D13 -0.00329 -0.00009 0.00000 0.00033 0.00033 -0.00296 D14 3.12868 -0.00002 0.00000 -0.00093 -0.00093 3.12775 D15 1.88495 -0.00680 0.00000 0.00000 0.00000 1.88495 D16 -2.31626 -0.00273 0.00000 0.04786 0.04780 -2.26846 D17 -0.33903 -0.00289 0.00000 0.04735 0.04740 -0.29163 D18 -0.39826 -0.00168 0.00000 0.06123 0.06132 -0.33694 D19 1.68372 0.00239 0.00000 0.10910 0.10911 1.79283 D20 -2.62224 0.00223 0.00000 0.10859 0.10872 -2.51352 D21 -2.31683 -0.00219 0.00000 0.05570 0.05569 -2.26114 D22 -0.23485 0.00187 0.00000 0.10356 0.10349 -0.13136 D23 1.74237 0.00172 0.00000 0.10305 0.10309 1.84547 D24 -3.11033 0.00053 0.00000 0.01557 0.01557 -3.09476 D25 -1.02116 0.00072 0.00000 0.01506 0.01506 -1.00610 D26 1.08730 0.00071 0.00000 0.01487 0.01487 1.10216 D27 1.07625 -0.00044 0.00000 -0.01150 -0.01173 1.06452 D28 -3.11776 -0.00025 0.00000 -0.01201 -0.01225 -3.13001 D29 -1.00931 -0.00025 0.00000 -0.01220 -0.01244 -1.02175 D30 -0.93057 -0.00044 0.00000 -0.01052 -0.01028 -0.94085 D31 1.15860 -0.00025 0.00000 -0.01103 -0.01079 1.14781 D32 -3.01613 -0.00025 0.00000 -0.01122 -0.01099 -3.02712 D33 -0.00464 -0.00005 0.00000 -0.00070 -0.00070 -0.00534 D34 3.13733 -0.00004 0.00000 -0.00061 -0.00061 3.13672 D35 3.13584 0.00000 0.00000 -0.00107 -0.00107 3.13477 D36 -0.00537 0.00001 0.00000 -0.00097 -0.00097 -0.00635 D37 0.00101 -0.00001 0.00000 -0.00015 -0.00015 0.00086 D38 -3.14021 0.00000 0.00000 -0.00043 -0.00043 -3.14063 D39 -3.14096 -0.00001 0.00000 -0.00024 -0.00024 -3.14120 D40 0.00101 -0.00000 0.00000 -0.00052 -0.00052 0.00049 D41 0.00139 0.00001 0.00000 0.00108 0.00108 0.00247 D42 -3.13851 0.00001 0.00000 0.00079 0.00079 -3.13772 D43 -3.14058 -0.00000 0.00000 0.00136 0.00136 -3.13921 D44 0.00271 -0.00000 0.00000 0.00107 0.00107 0.00378 D45 -0.00022 0.00004 0.00000 -0.00118 -0.00118 -0.00140 D46 -3.13224 -0.00002 0.00000 0.00008 0.00008 -3.13215 D47 3.13968 0.00004 0.00000 -0.00089 -0.00089 3.13880 D48 0.00767 -0.00002 0.00000 0.00038 0.00038 0.00805 Item Value Threshold Converged? Maximum Force 0.002762 0.000450 NO RMS Force 0.000768 0.000300 NO Maximum Displacement 0.137306 0.001800 NO RMS Displacement 0.027017 0.001200 NO Predicted change in Energy=-6.669093D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043216 -0.083056 -0.221890 2 6 0 0.279442 0.026260 1.256066 3 6 0 1.703511 -0.340793 1.743969 4 6 0 2.640515 0.770998 2.220926 5 1 0 3.609936 0.338736 2.480214 6 1 0 2.806121 1.530331 1.454418 7 1 0 2.245221 1.273942 3.102501 8 6 0 -1.092318 -0.745439 -0.691007 9 6 0 -1.322955 -0.887211 -2.055323 10 6 0 -0.420506 -0.360716 -2.971875 11 6 0 0.713491 0.306912 -2.515690 12 6 0 0.943215 0.443493 -1.153482 13 1 0 1.824727 0.972789 -0.811832 14 1 0 1.419550 0.723073 -3.224534 15 1 0 -0.597843 -0.468748 -4.035218 16 1 0 -2.207880 -1.408585 -2.400407 17 1 0 -1.803326 -1.152847 0.019408 18 1 0 1.583297 -1.046930 2.569978 19 1 0 2.181122 -0.898347 0.935005 20 35 0 -0.344939 1.851725 1.896278 21 1 0 -0.444039 -0.604562 1.762322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500702 0.000000 3 C 2.586041 1.549435 0.000000 4 C 3.666431 2.657114 1.530210 0.000000 5 H 4.494526 3.562074 2.153665 1.092639 0.000000 6 H 3.612018 2.947148 2.191048 1.091580 1.765864 7 H 4.212107 2.971585 2.178630 1.089214 1.767569 8 C 1.395801 2.503666 3.729546 4.971215 5.774364 9 C 2.423750 3.790436 4.888015 6.061770 6.812302 10 C 2.802598 4.302926 5.172140 6.133173 6.816082 11 C 2.421335 3.807008 4.420900 5.134620 5.774900 12 C 1.398254 2.533890 3.096510 3.791400 4.508450 13 H 2.153282 2.749551 2.876163 3.147039 3.798232 14 H 3.400002 4.675593 5.089053 5.580867 6.122880 15 H 3.886025 5.386312 6.221865 7.152850 7.797968 16 H 3.401529 4.649231 5.797846 7.043737 7.792341 17 H 2.147649 2.693983 3.991422 5.319359 6.130562 18 H 3.330979 2.139658 1.093331 2.131762 2.456704 19 H 2.563932 2.138776 1.092429 2.156698 2.441220 20 Br 2.894940 2.032743 3.004410 3.191598 4.274477 21 H 2.108668 1.085199 2.163766 3.408366 4.223730 6 7 8 9 10 6 H 0.000000 7 H 1.759694 0.000000 8 C 4.997980 5.441303 0.000000 9 C 5.933975 6.633673 1.390917 0.000000 10 C 5.794761 6.832003 2.408672 1.389848 0.000000 11 C 4.651625 5.903001 2.774501 2.405198 1.392760 12 C 3.384195 4.527500 2.402256 2.778419 2.411025 13 H 2.531774 3.948356 3.387633 3.861835 3.388966 14 H 4.946396 6.404417 3.858078 3.388422 2.150405 15 H 6.761612 7.878263 3.391874 2.149624 1.083429 16 H 6.974031 7.570209 2.146227 1.083516 2.149258 17 H 5.523197 5.637864 1.084529 2.146119 3.389312 18 H 3.063013 2.471472 4.228929 5.464908 5.932812 19 H 2.561033 3.069363 3.658238 4.606598 4.724535 20 Br 3.198079 2.915087 3.741375 4.906469 5.347852 21 H 3.900784 3.543583 2.541444 3.927696 4.740531 11 12 13 14 15 11 C 0.000000 12 C 1.388178 0.000000 13 H 2.140413 1.083486 0.000000 14 H 1.083591 2.143436 2.459198 0.000000 15 H 2.151793 3.392853 4.282183 2.479420 0.000000 16 H 3.389783 3.861918 4.945344 4.287353 2.479540 17 H 3.859013 3.386363 4.286264 4.942587 4.284994 18 H 5.334179 4.061431 3.946416 6.061030 6.979991 19 H 3.938767 2.773937 2.584494 4.528881 5.710545 20 Br 4.792930 3.597706 3.579642 5.532629 6.374261 21 H 4.524604 3.394820 3.776454 5.486739 5.801170 16 17 18 19 20 16 H 0.000000 17 H 2.466692 0.000000 18 H 6.261673 4.240971 0.000000 19 H 5.536123 4.096207 1.747171 0.000000 20 Br 5.706284 3.831056 3.546007 3.855895 0.000000 21 H 4.591939 2.277285 2.226676 2.768074 2.461933 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5817106 0.5713509 0.4942416 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.1102291218 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.82D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.000775 0.005510 -0.031474 Rot= 0.999972 0.005404 0.002084 0.004638 Ang= 0.85 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82828056 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000913672 0.002685562 -0.000402357 2 6 -0.000697898 -0.003971415 -0.000825201 3 6 -0.001249865 0.000896841 0.004055811 4 6 0.000875677 0.000195316 -0.002818262 5 1 0.000002229 0.000018398 0.000016778 6 1 0.000043293 0.000018836 0.000011054 7 1 -0.000035305 0.000071829 0.000021366 8 6 0.000016947 0.000041650 0.000017435 9 6 0.000004474 -0.000005091 -0.000015634 10 6 -0.000035911 -0.000036593 -0.000017420 11 6 0.000019465 0.000014189 0.000005739 12 6 -0.000070984 0.000071330 -0.000000426 13 1 0.000023262 -0.000020604 -0.000005179 14 1 0.000002886 -0.000006556 -0.000003989 15 1 0.000002391 0.000026160 0.000007040 16 1 -0.000003094 -0.000002172 0.000005986 17 1 0.000001453 -0.000030141 -0.000006277 18 1 -0.000107707 -0.000240141 -0.000178255 19 1 0.000115461 0.000155258 -0.000042435 20 35 0.000156520 -0.000005092 -0.000110352 21 1 0.000023032 0.000122438 0.000284578 ------------------------------------------------------------------- Cartesian Forces: Max 0.004055811 RMS 0.000917339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002602609 RMS 0.000434130 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 19 out of 61 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= -6.77D-04 DEPred=-6.67D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 8.3067D-01 7.7563D-01 Trust test= 1.02D+00 RLast= 2.59D-01 DXMaxT set to 7.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00128 0.00237 0.01204 0.01614 0.02066 Eigenvalues --- 0.02150 0.02198 0.02230 0.02258 0.02346 Eigenvalues --- 0.02637 0.02845 0.03610 0.04615 0.05057 Eigenvalues --- 0.05380 0.05669 0.08712 0.10176 0.11138 Eigenvalues --- 0.12236 0.13203 0.14397 0.15349 0.15856 Eigenvalues --- 0.15947 0.16017 0.16115 0.16345 0.17817 Eigenvalues --- 0.20746 0.22013 0.22349 0.22853 0.22975 Eigenvalues --- 0.25070 0.28828 0.31405 0.32059 0.33139 Eigenvalues --- 0.33972 0.34427 0.34601 0.34974 0.35165 Eigenvalues --- 0.35451 0.35528 0.35577 0.35600 0.35671 Eigenvalues --- 0.36182 0.42603 0.42708 0.46354 0.47285 Eigenvalues --- 0.482571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.48876104D-06 EMin= 1.27626137D-03 Quartic linear search produced a step of 0.08606. Iteration 1 RMS(Cart)= 0.01068832 RMS(Int)= 0.00004220 Iteration 2 RMS(Cart)= 0.00005216 RMS(Int)= 0.00001526 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001526 Iteration 1 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83592 0.00007 -0.00003 -0.00008 -0.00012 2.83580 R2 2.63768 -0.00001 -0.00004 -0.00017 -0.00021 2.63747 R3 2.64232 0.00000 0.00000 0.00011 0.00011 2.64242 R4 2.92801 -0.00026 0.00050 -0.00075 -0.00025 2.92776 R5 3.84133 -0.00009 0.00013 0.00069 0.00082 3.84215 R6 2.05073 0.00005 -0.00005 0.00002 -0.00003 2.05070 R7 2.89168 -0.00010 -0.00003 -0.00055 -0.00058 2.89110 R8 2.06610 0.00003 -0.00000 -0.00004 -0.00005 2.06605 R9 2.06439 0.00000 -0.00013 0.00034 0.00022 2.06461 R10 2.06479 -0.00000 0.00001 0.00004 0.00005 2.06484 R11 2.06279 0.00001 -0.00005 0.00000 -0.00005 2.06274 R12 2.05832 0.00006 -0.00003 0.00020 0.00017 2.05849 R13 2.62845 0.00001 0.00002 0.00023 0.00025 2.62870 R14 2.04946 0.00001 -0.00000 0.00003 0.00003 2.04949 R15 2.62643 -0.00001 -0.00001 -0.00020 -0.00021 2.62622 R16 2.04755 0.00000 -0.00000 0.00000 -0.00000 2.04755 R17 2.63194 0.00002 0.00002 0.00024 0.00026 2.63220 R18 2.04738 -0.00001 -0.00000 -0.00003 -0.00003 2.04735 R19 2.62328 0.00001 -0.00004 -0.00020 -0.00023 2.62304 R20 2.04769 0.00000 -0.00000 0.00002 0.00001 2.04770 R21 2.04749 0.00001 0.00006 -0.00003 0.00003 2.04752 A1 2.08705 -0.00002 0.00024 -0.00043 -0.00019 2.08686 A2 2.12634 0.00004 -0.00030 0.00042 0.00012 2.12646 A3 2.06965 -0.00001 0.00006 0.00002 0.00008 2.06973 A4 2.02365 0.00007 -0.00056 0.00005 -0.00055 2.02310 A5 1.90418 -0.00094 -0.00350 0.00093 -0.00258 1.90160 A6 1.88825 0.00111 0.00349 0.00049 0.00398 1.89223 A7 1.97781 -0.00021 0.00038 -0.00159 -0.00127 1.97654 A8 1.90512 -0.00000 0.00077 0.00033 0.00107 1.90619 A9 1.74195 0.00005 -0.00014 -0.00015 -0.00024 1.74171 A10 2.08154 -0.00015 0.00022 -0.00010 0.00009 2.08163 A11 1.86486 -0.00011 -0.00032 0.00071 0.00036 1.86522 A12 1.86455 0.00017 0.00056 -0.00115 -0.00062 1.86393 A13 1.87664 0.00115 0.00316 0.00115 0.00432 1.88096 A14 1.91126 -0.00098 -0.00344 -0.00025 -0.00368 1.90758 A15 1.85240 -0.00005 -0.00013 -0.00039 -0.00048 1.85192 A16 1.90690 0.00002 -0.00009 0.00022 0.00013 1.90703 A17 1.95999 0.00005 -0.00029 -0.00014 -0.00042 1.95957 A18 1.94501 0.00001 0.00016 0.00091 0.00108 1.94609 A19 1.88308 -0.00004 0.00016 -0.00059 -0.00043 1.88265 A20 1.88872 -0.00001 0.00002 -0.00013 -0.00012 1.88860 A21 1.87779 -0.00004 0.00005 -0.00032 -0.00027 1.87752 A22 2.10939 0.00002 -0.00006 0.00004 -0.00002 2.10937 A23 2.08456 0.00001 0.00002 0.00018 0.00020 2.08476 A24 2.08923 -0.00002 0.00004 -0.00022 -0.00018 2.08905 A25 2.09506 -0.00000 0.00001 -0.00003 -0.00002 2.09503 A26 2.09078 -0.00001 0.00001 -0.00014 -0.00013 2.09065 A27 2.09735 0.00001 -0.00001 0.00017 0.00016 2.09751 A28 2.08778 -0.00001 0.00003 -0.00006 -0.00003 2.08775 A29 2.09807 0.00002 -0.00002 0.00023 0.00021 2.09828 A30 2.09733 -0.00001 -0.00000 -0.00017 -0.00018 2.09715 A31 2.09823 0.00000 -0.00004 0.00009 0.00006 2.09828 A32 2.09482 -0.00001 0.00001 -0.00008 -0.00007 2.09475 A33 2.09014 0.00000 0.00003 -0.00002 0.00002 2.09015 A34 2.10624 0.00001 -0.00000 -0.00006 -0.00006 2.10618 A35 2.09157 0.00001 -0.00008 -0.00004 -0.00012 2.09144 A36 2.08533 -0.00001 0.00009 0.00010 0.00018 2.08551 D1 2.30707 0.00066 0.00159 -0.01573 -0.01416 2.29291 D2 -1.71807 -0.00042 -0.00172 -0.01706 -0.01874 -1.73682 D3 0.16109 -0.00027 -0.00172 -0.01659 -0.01834 0.14275 D4 -0.81617 0.00063 0.00146 -0.01622 -0.01477 -0.83095 D5 1.44187 -0.00045 -0.00185 -0.01756 -0.01936 1.42251 D6 -2.96215 -0.00030 -0.00185 -0.01708 -0.01896 -2.98111 D7 -3.11751 -0.00002 -0.00006 -0.00054 -0.00060 -3.11811 D8 0.02556 -0.00003 -0.00003 -0.00103 -0.00106 0.02450 D9 0.00633 0.00000 0.00005 -0.00005 -0.00000 0.00633 D10 -3.13378 -0.00001 0.00008 -0.00055 -0.00047 -3.13425 D11 3.12046 0.00002 0.00015 0.00065 0.00080 3.12126 D12 -0.03201 0.00003 0.00004 0.00035 0.00039 -0.03162 D13 -0.00296 -0.00000 0.00003 0.00016 0.00019 -0.00277 D14 3.12775 0.00001 -0.00008 -0.00014 -0.00022 3.12754 D15 1.88495 -0.00260 0.00000 0.00000 0.00000 1.88495 D16 -2.26846 -0.00126 0.00411 0.00209 0.00620 -2.26226 D17 -0.29163 -0.00129 0.00408 0.00144 0.00553 -0.28610 D18 -0.33694 -0.00113 0.00528 0.00012 0.00540 -0.33154 D19 1.79283 0.00022 0.00939 0.00221 0.01160 1.80443 D20 -2.51352 0.00018 0.00936 0.00156 0.01092 -2.50260 D21 -2.26114 -0.00108 0.00479 0.00094 0.00574 -2.25540 D22 -0.13136 0.00027 0.00891 0.00303 0.01193 -0.11943 D23 1.84547 0.00023 0.00887 0.00239 0.01126 1.85673 D24 -3.09476 0.00048 0.00134 -0.00658 -0.00524 -3.09999 D25 -1.00610 0.00048 0.00130 -0.00726 -0.00596 -1.01206 D26 1.10216 0.00047 0.00128 -0.00712 -0.00584 1.09632 D27 1.06452 -0.00024 -0.00101 -0.00845 -0.00949 1.05503 D28 -3.13001 -0.00024 -0.00105 -0.00914 -0.01022 -3.14022 D29 -1.02175 -0.00025 -0.00107 -0.00900 -0.01010 -1.03184 D30 -0.94085 -0.00029 -0.00088 -0.00848 -0.00934 -0.95020 D31 1.14781 -0.00029 -0.00093 -0.00916 -0.01007 1.13773 D32 -3.02712 -0.00030 -0.00095 -0.00903 -0.00995 -3.03707 D33 -0.00534 -0.00000 -0.00006 -0.00015 -0.00021 -0.00555 D34 3.13672 -0.00000 -0.00005 0.00025 0.00019 3.13692 D35 3.13477 0.00000 -0.00009 0.00035 0.00026 3.13503 D36 -0.00635 0.00001 -0.00008 0.00074 0.00066 -0.00569 D37 0.00086 0.00001 -0.00001 0.00024 0.00023 0.00109 D38 -3.14063 0.00001 -0.00004 0.00060 0.00056 -3.14007 D39 -3.14120 0.00000 -0.00002 -0.00015 -0.00018 -3.14138 D40 0.00049 0.00001 -0.00004 0.00020 0.00016 0.00065 D41 0.00247 -0.00001 0.00009 -0.00013 -0.00004 0.00243 D42 -3.13772 -0.00001 0.00007 -0.00016 -0.00009 -3.13781 D43 -3.13921 -0.00001 0.00012 -0.00049 -0.00037 -3.13959 D44 0.00378 -0.00001 0.00009 -0.00052 -0.00042 0.00335 D45 -0.00140 0.00000 -0.00010 -0.00007 -0.00017 -0.00157 D46 -3.13215 -0.00001 0.00001 0.00023 0.00024 -3.13192 D47 3.13880 0.00000 -0.00008 -0.00005 -0.00012 3.13868 D48 0.00805 -0.00001 0.00003 0.00025 0.00029 0.00833 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.032543 0.001800 NO RMS Displacement 0.010691 0.001200 NO Predicted change in Energy=-7.617248D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042453 -0.080496 -0.221524 2 6 0 0.277535 0.031298 1.256366 3 6 0 1.698896 -0.343145 1.746130 4 6 0 2.642215 0.763802 2.220921 5 1 0 3.607142 0.325614 2.487045 6 1 0 2.817442 1.516825 1.450375 7 1 0 2.247553 1.275943 3.097583 8 6 0 -1.087685 -0.752060 -0.690281 9 6 0 -1.317530 -0.895738 -2.054665 10 6 0 -0.419815 -0.361742 -2.971358 11 6 0 0.708929 0.315137 -2.515354 12 6 0 0.937980 0.453400 -1.153328 13 1 0 1.815093 0.990011 -0.811720 14 1 0 1.411331 0.737114 -3.224403 15 1 0 -0.596595 -0.470650 -4.034688 16 1 0 -2.198401 -1.424171 -2.399381 17 1 0 -1.795066 -1.165684 0.020187 18 1 0 1.574369 -1.051434 2.569621 19 1 0 2.175215 -0.900653 0.936220 20 35 0 -0.330126 1.866985 1.884705 21 1 0 -0.451375 -0.589327 1.767378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500640 0.000000 3 C 2.585431 1.549305 0.000000 4 C 3.665670 2.656810 1.529904 0.000000 5 H 4.495363 3.561949 2.153508 1.092665 0.000000 6 H 3.612097 2.948823 2.190457 1.091554 1.765586 7 H 4.209378 2.969881 2.179195 1.089304 1.767587 8 C 1.395687 2.503380 3.724023 4.968409 5.770458 9 C 2.423753 3.790324 4.883670 6.059231 6.809643 10 C 2.802566 4.302839 5.171458 6.132099 6.817845 11 C 2.421234 3.806906 4.424209 5.135289 5.781328 12 C 1.398311 2.533966 3.101667 3.792930 4.515869 13 H 2.153269 2.749580 2.886763 3.151541 3.812442 14 H 3.399941 4.675571 5.094689 5.582771 6.132826 15 H 3.885977 5.386214 6.221206 7.151671 7.799900 16 H 3.401462 4.648993 5.791615 7.040310 7.787377 17 H 2.147681 2.693804 3.982866 5.315600 6.123170 18 H 3.328661 2.139796 1.093306 2.134705 2.456674 19 H 2.561583 2.138275 1.092543 2.153823 2.441148 20 Br 2.892698 2.033176 3.003465 3.188238 4.270915 21 H 2.111518 1.085182 2.164422 3.406898 4.222156 6 7 8 9 10 6 H 0.000000 7 H 1.759571 0.000000 8 C 4.998026 5.439165 0.000000 9 C 5.933276 6.631114 1.391048 0.000000 10 C 5.793149 6.828536 2.408674 1.389737 0.000000 11 C 4.649396 5.898777 2.774459 2.405201 1.392900 12 C 3.382679 4.523472 2.402262 2.778472 2.411078 13 H 2.529686 3.943529 3.387577 3.861902 3.389113 14 H 4.943546 6.399774 3.858043 3.388389 2.150492 15 H 6.759557 7.874582 3.391964 2.149637 1.083412 16 H 6.973432 7.567941 2.146263 1.083514 2.149251 17 H 5.524176 5.636903 1.084545 2.146141 3.389245 18 H 3.064946 2.479638 4.219374 5.456313 5.929156 19 H 2.553627 3.068272 3.648850 4.598336 4.721629 20 Br 3.196630 2.909438 3.750179 4.911847 5.343840 21 H 3.901479 3.540183 2.543906 3.930919 4.744303 11 12 13 14 15 11 C 0.000000 12 C 1.388055 0.000000 13 H 2.140426 1.083501 0.000000 14 H 1.083598 2.143340 2.459272 0.000000 15 H 2.151797 3.392790 4.282206 2.479319 0.000000 16 H 3.389869 3.861969 4.945409 4.287421 2.479761 17 H 3.858989 3.386460 4.286296 4.942569 4.285022 18 H 5.336054 4.065694 3.957134 6.065987 6.976195 19 H 3.942272 2.780364 2.599922 4.536142 5.707693 20 Br 4.779999 3.582731 3.555524 5.514732 6.369832 21 H 4.528372 3.398251 3.779276 5.490628 5.805096 16 17 18 19 20 16 H 0.000000 17 H 2.466536 0.000000 18 H 6.250096 4.226791 0.000000 19 H 5.525289 4.083196 1.746926 0.000000 20 Br 5.716253 3.849618 3.551532 3.851776 0.000000 21 H 4.594664 2.278238 2.227280 2.772494 2.462100 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5831483 0.5709508 0.4954874 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.3275153162 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.83D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.004513 0.008893 -0.003519 Rot= 0.999997 0.001543 0.000013 0.002061 Ang= 0.30 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82828737 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000688593 0.002374610 -0.000299896 2 6 -0.000577676 -0.003227177 -0.000719696 3 6 -0.000972302 0.000667030 0.003329547 4 6 0.000897304 0.000225184 -0.002326127 5 1 -0.000008418 -0.000006318 -0.000006462 6 1 -0.000011523 0.000005464 -0.000007411 7 1 -0.000007341 0.000001715 0.000011379 8 6 -0.000003479 0.000005514 -0.000003201 9 6 -0.000001068 -0.000001997 -0.000016909 10 6 -0.000009731 -0.000007944 -0.000003883 11 6 0.000007741 -0.000031825 -0.000002459 12 6 0.000009272 0.000004060 0.000043433 13 1 0.000007105 -0.000005932 -0.000007178 14 1 -0.000004375 0.000001319 0.000003504 15 1 -0.000010449 0.000009567 0.000000943 16 1 0.000000176 -0.000003240 -0.000006796 17 1 0.000005767 0.000002671 -0.000006810 18 1 -0.000000565 -0.000004571 0.000014045 19 1 -0.000003288 -0.000005544 -0.000002604 20 35 -0.000012005 0.000002157 0.000003364 21 1 0.000006261 -0.000004743 0.000003217 ------------------------------------------------------------------- Cartesian Forces: Max 0.003329547 RMS 0.000758207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002202698 RMS 0.000363474 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 19 out of 61 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= -6.81D-06 DEPred=-7.62D-06 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 5.69D-02 DXNew= 1.3045D+00 1.7081D-01 Trust test= 8.94D-01 RLast= 5.69D-02 DXMaxT set to 7.76D-01 ITU= 1 1 0 Eigenvalues --- 0.00146 0.00238 0.01144 0.01616 0.02069 Eigenvalues --- 0.02150 0.02197 0.02230 0.02258 0.02344 Eigenvalues --- 0.02638 0.02845 0.03609 0.04608 0.05064 Eigenvalues --- 0.05378 0.05663 0.08700 0.10161 0.11138 Eigenvalues --- 0.12236 0.13200 0.14402 0.15351 0.15856 Eigenvalues --- 0.15946 0.16017 0.16120 0.16352 0.17796 Eigenvalues --- 0.20774 0.22015 0.22350 0.22854 0.22991 Eigenvalues --- 0.25059 0.28853 0.31420 0.32028 0.33166 Eigenvalues --- 0.33972 0.34426 0.34603 0.34972 0.35161 Eigenvalues --- 0.35450 0.35526 0.35577 0.35601 0.35665 Eigenvalues --- 0.36182 0.42603 0.42708 0.46354 0.47284 Eigenvalues --- 0.482521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.26251290D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72884 0.27116 Iteration 1 RMS(Cart)= 0.00520402 RMS(Int)= 0.00000730 Iteration 2 RMS(Cart)= 0.00001162 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83580 0.00001 0.00003 -0.00002 0.00001 2.83581 R2 2.63747 0.00002 0.00006 0.00005 0.00011 2.63758 R3 2.64242 -0.00002 -0.00003 -0.00005 -0.00008 2.64234 R4 2.92776 0.00001 0.00007 -0.00025 -0.00018 2.92758 R5 3.84215 0.00001 -0.00022 0.00076 0.00054 3.84268 R6 2.05070 0.00000 0.00001 0.00000 0.00001 2.05071 R7 2.89110 -0.00002 0.00016 -0.00018 -0.00002 2.89108 R8 2.06605 0.00001 0.00001 0.00001 0.00002 2.06607 R9 2.06461 0.00000 -0.00006 0.00006 -0.00000 2.06461 R10 2.06484 -0.00001 -0.00001 -0.00001 -0.00002 2.06482 R11 2.06274 0.00001 0.00001 -0.00000 0.00001 2.06275 R12 2.05849 0.00001 -0.00005 0.00010 0.00005 2.05854 R13 2.62870 0.00002 -0.00007 -0.00001 -0.00008 2.62862 R14 2.04949 -0.00001 -0.00001 -0.00002 -0.00002 2.04947 R15 2.62622 -0.00002 0.00006 -0.00000 0.00006 2.62628 R16 2.04755 0.00000 0.00000 0.00001 0.00001 2.04755 R17 2.63220 0.00001 -0.00007 0.00000 -0.00007 2.63213 R18 2.04735 -0.00000 0.00001 -0.00001 -0.00000 2.04735 R19 2.62304 0.00002 0.00006 0.00005 0.00011 2.62315 R20 2.04770 -0.00000 -0.00000 -0.00001 -0.00001 2.04769 R21 2.04752 0.00000 -0.00001 0.00001 -0.00000 2.04752 A1 2.08686 0.00003 0.00005 0.00008 0.00013 2.08699 A2 2.12646 -0.00003 -0.00003 -0.00006 -0.00009 2.12637 A3 2.06973 -0.00000 -0.00002 -0.00002 -0.00004 2.06969 A4 2.02310 -0.00002 0.00015 0.00031 0.00046 2.02357 A5 1.90160 -0.00078 0.00070 -0.00110 -0.00039 1.90120 A6 1.89223 0.00085 -0.00108 0.00123 0.00015 1.89239 A7 1.97654 -0.00005 0.00034 -0.00047 -0.00012 1.97642 A8 1.90619 0.00009 -0.00029 0.00039 0.00010 1.90629 A9 1.74171 -0.00001 0.00007 -0.00036 -0.00029 1.74141 A10 2.08163 0.00004 -0.00003 0.00008 0.00005 2.08168 A11 1.86522 -0.00003 -0.00010 0.00005 -0.00004 1.86518 A12 1.86393 0.00001 0.00017 -0.00011 0.00006 1.86400 A13 1.88096 0.00079 -0.00117 0.00118 0.00001 1.88097 A14 1.90758 -0.00081 0.00100 -0.00100 -0.00000 1.90758 A15 1.85192 -0.00000 0.00013 -0.00023 -0.00010 1.85182 A16 1.90703 -0.00001 -0.00003 0.00003 -0.00000 1.90702 A17 1.95957 -0.00001 0.00012 -0.00022 -0.00011 1.95946 A18 1.94609 -0.00000 -0.00029 0.00023 -0.00006 1.94603 A19 1.88265 0.00001 0.00012 0.00009 0.00021 1.88286 A20 1.88860 0.00001 0.00003 0.00002 0.00005 1.88866 A21 1.87752 0.00001 0.00007 -0.00015 -0.00008 1.87744 A22 2.10937 0.00001 0.00001 0.00006 0.00007 2.10944 A23 2.08476 -0.00000 -0.00005 -0.00002 -0.00007 2.08469 A24 2.08905 -0.00001 0.00005 -0.00004 0.00001 2.08906 A25 2.09503 -0.00001 0.00001 -0.00003 -0.00003 2.09501 A26 2.09065 0.00001 0.00004 0.00003 0.00007 2.09072 A27 2.09751 -0.00000 -0.00004 -0.00000 -0.00004 2.09746 A28 2.08775 -0.00001 0.00001 -0.00003 -0.00002 2.08773 A29 2.09828 -0.00000 -0.00006 0.00004 -0.00002 2.09827 A30 2.09715 0.00001 0.00005 -0.00001 0.00004 2.09719 A31 2.09828 0.00002 -0.00002 0.00007 0.00005 2.09834 A32 2.09475 -0.00001 0.00002 -0.00003 -0.00001 2.09474 A33 2.09015 -0.00001 -0.00000 -0.00004 -0.00005 2.09010 A34 2.10618 -0.00001 0.00002 -0.00005 -0.00003 2.10615 A35 2.09144 0.00001 0.00003 0.00015 0.00018 2.09163 A36 2.08551 -0.00000 -0.00005 -0.00010 -0.00015 2.08536 D1 2.29291 0.00053 0.00384 0.00402 0.00786 2.30077 D2 -1.73682 -0.00027 0.00508 0.00264 0.00772 -1.72910 D3 0.14275 -0.00024 0.00497 0.00230 0.00727 0.15002 D4 -0.83095 0.00054 0.00401 0.00374 0.00775 -0.82320 D5 1.42251 -0.00026 0.00525 0.00236 0.00761 1.43012 D6 -2.98111 -0.00023 0.00514 0.00202 0.00716 -2.97395 D7 -3.11811 0.00000 0.00016 -0.00062 -0.00046 -3.11856 D8 0.02450 0.00000 0.00029 -0.00066 -0.00037 0.02412 D9 0.00633 -0.00001 0.00000 -0.00035 -0.00035 0.00598 D10 -3.13425 -0.00000 0.00013 -0.00039 -0.00027 -3.13452 D11 3.12126 -0.00001 -0.00022 0.00054 0.00033 3.12159 D12 -0.03162 -0.00000 -0.00011 0.00092 0.00082 -0.03080 D13 -0.00277 0.00000 -0.00005 0.00027 0.00022 -0.00256 D14 3.12754 0.00001 0.00006 0.00065 0.00070 3.12824 D15 1.88495 -0.00220 -0.00000 0.00000 -0.00000 1.88495 D16 -2.26226 -0.00113 -0.00168 0.00169 0.00001 -2.26225 D17 -0.28610 -0.00114 -0.00150 0.00140 -0.00009 -0.28620 D18 -0.33154 -0.00101 -0.00146 0.00172 0.00026 -0.33129 D19 1.80443 0.00006 -0.00314 0.00342 0.00027 1.80470 D20 -2.50260 0.00005 -0.00296 0.00313 0.00017 -2.50243 D21 -2.25540 -0.00103 -0.00156 0.00218 0.00062 -2.25478 D22 -0.11943 0.00005 -0.00324 0.00387 0.00063 -0.11879 D23 1.85673 0.00004 -0.00305 0.00358 0.00053 1.85726 D24 -3.09999 0.00045 0.00142 0.00003 0.00145 -3.09855 D25 -1.01206 0.00045 0.00162 0.00002 0.00164 -1.01042 D26 1.09632 0.00045 0.00158 -0.00016 0.00142 1.09774 D27 1.05503 -0.00022 0.00257 -0.00112 0.00146 1.05649 D28 -3.14022 -0.00022 0.00277 -0.00112 0.00165 -3.13857 D29 -1.03184 -0.00022 0.00274 -0.00131 0.00143 -1.03041 D30 -0.95020 -0.00022 0.00253 -0.00096 0.00157 -0.94862 D31 1.13773 -0.00022 0.00273 -0.00096 0.00177 1.13950 D32 -3.03707 -0.00023 0.00270 -0.00115 0.00155 -3.03552 D33 -0.00555 0.00000 0.00006 0.00006 0.00012 -0.00543 D34 3.13692 0.00000 -0.00005 0.00007 0.00002 3.13694 D35 3.13503 0.00000 -0.00007 0.00011 0.00003 3.13507 D36 -0.00569 0.00000 -0.00018 0.00011 -0.00007 -0.00575 D37 0.00109 0.00000 -0.00006 0.00031 0.00025 0.00134 D38 -3.14007 0.00001 -0.00015 0.00038 0.00022 -3.13985 D39 -3.14138 0.00000 0.00005 0.00031 0.00035 -3.14102 D40 0.00065 0.00001 -0.00004 0.00037 0.00033 0.00097 D41 0.00243 -0.00001 0.00001 -0.00040 -0.00039 0.00205 D42 -3.13781 -0.00000 0.00002 -0.00020 -0.00018 -3.13799 D43 -3.13959 -0.00001 0.00010 -0.00046 -0.00036 -3.13995 D44 0.00335 -0.00000 0.00012 -0.00026 -0.00015 0.00320 D45 -0.00157 0.00001 0.00005 0.00010 0.00015 -0.00142 D46 -3.13192 -0.00000 -0.00006 -0.00027 -0.00034 -3.13226 D47 3.13868 -0.00000 0.00003 -0.00009 -0.00006 3.13862 D48 0.00833 -0.00001 -0.00008 -0.00047 -0.00055 0.00778 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.018896 0.001800 NO RMS Displacement 0.005204 0.001200 NO Predicted change in Energy=-3.066039D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043060 -0.082783 -0.221559 2 6 0 0.278601 0.027754 1.256356 3 6 0 1.701289 -0.342144 1.745418 4 6 0 2.640709 0.767537 2.221515 5 1 0 3.607696 0.332653 2.485529 6 1 0 2.811764 1.522991 1.452405 7 1 0 2.244966 1.276158 3.099771 8 6 0 -1.089865 -0.749531 -0.690634 9 6 0 -1.320498 -0.891473 -2.055025 10 6 0 -0.420677 -0.360651 -2.971540 11 6 0 0.711034 0.310999 -2.515265 12 6 0 0.940789 0.447682 -1.153138 13 1 0 1.820502 0.980011 -0.811516 14 1 0 1.415181 0.730341 -3.224139 15 1 0 -0.598162 -0.468034 -4.034906 16 1 0 -2.203534 -1.416131 -2.399982 17 1 0 -1.798818 -1.160651 0.019702 18 1 0 1.579398 -1.051952 2.568008 19 1 0 2.179534 -0.896972 0.934804 20 35 0 -0.335294 1.860908 1.886946 21 1 0 -0.448116 -0.595683 1.767079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500644 0.000000 3 C 2.585728 1.549208 0.000000 4 C 3.665984 2.656759 1.529892 0.000000 5 H 4.495281 3.561840 2.153487 1.092653 0.000000 6 H 3.611979 2.948065 2.190374 1.091559 1.765718 7 H 4.210267 2.970401 2.179165 1.089331 1.767634 8 C 1.395745 2.503526 3.727044 4.969839 5.772887 9 C 2.423813 3.790428 4.886341 6.060716 6.811918 10 C 2.802616 4.302901 5.172308 6.132921 6.818216 11 C 2.421227 3.806882 4.422739 5.135091 5.779192 12 C 1.398267 2.533869 3.099001 3.792139 4.512817 13 H 2.153341 2.749608 2.881009 3.149153 3.805738 14 H 3.399907 4.675497 5.092010 5.581975 6.129077 15 H 3.886026 5.386277 6.222176 7.152603 7.800412 16 H 3.401547 4.649151 5.795293 7.042253 7.790818 17 H 2.147678 2.693936 3.987330 5.317452 6.127044 18 H 3.328860 2.139689 1.093316 2.134708 2.457219 19 H 2.562148 2.138238 1.092542 2.153810 2.440568 20 Br 2.892556 2.033461 3.003520 3.188101 4.270953 21 H 2.111635 1.085186 2.164415 3.406718 4.222274 6 7 8 9 10 6 H 0.000000 7 H 1.759547 0.000000 8 C 4.997968 5.439824 0.000000 9 C 5.933574 6.631975 1.391008 0.000000 10 C 5.793796 6.829760 2.408646 1.389766 0.000000 11 C 4.650203 5.900264 2.774390 2.405179 1.392864 12 C 3.383148 4.524874 2.402247 2.778518 2.411137 13 H 2.530368 3.945382 3.387649 3.861949 3.389095 14 H 4.944572 6.401429 3.857969 3.388370 2.150452 15 H 6.760352 7.875862 3.391927 2.149651 1.083411 16 H 6.973703 7.568676 2.146272 1.083518 2.149254 17 H 5.523771 5.637114 1.084532 2.146098 3.389218 18 H 3.064903 2.479082 4.223171 5.459633 5.929991 19 H 2.554182 3.068201 3.654143 4.603188 4.723163 20 Br 3.194838 2.910432 3.745356 4.907685 5.342986 21 H 3.900592 3.540134 2.544772 3.931542 4.744523 11 12 13 14 15 11 C 0.000000 12 C 1.388114 0.000000 13 H 2.140387 1.083501 0.000000 14 H 1.083592 2.143359 2.459140 0.000000 15 H 2.151789 3.392860 4.282174 2.479314 0.000000 16 H 3.389834 3.862018 4.945461 4.287385 2.479735 17 H 3.858908 3.386405 4.286354 4.942483 4.284990 18 H 5.333982 4.062469 3.950720 6.062384 6.977192 19 H 3.939374 2.775263 2.588746 4.530915 5.709432 20 Br 4.782936 3.587159 3.564425 5.519559 6.368784 21 H 4.528153 3.397843 3.778702 5.490216 5.805328 16 17 18 19 20 16 H 0.000000 17 H 2.466563 0.000000 18 H 6.254928 4.232969 0.000000 19 H 5.531872 4.090749 1.746865 0.000000 20 Br 5.710259 3.841657 3.551710 3.851862 0.000000 21 H 4.595543 2.279674 2.227214 2.772725 2.462100 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5827210 0.5714114 0.4952540 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.3279142734 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.82D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.001598 -0.003960 0.000273 Rot= 1.000000 -0.000474 0.000041 -0.000677 Ang= -0.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82828760 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000710889 0.002337350 -0.000282887 2 6 -0.000596072 -0.003203803 -0.000718499 3 6 -0.000981371 0.000617072 0.003324773 4 6 0.000867727 0.000251286 -0.002321752 5 1 -0.000002200 -0.000000556 -0.000001646 6 1 0.000004957 0.000000314 -0.000001744 7 1 0.000001081 -0.000001151 -0.000001805 8 6 0.000001146 0.000002605 0.000003314 9 6 -0.000000249 0.000003240 -0.000001346 10 6 0.000001098 -0.000002153 0.000000684 11 6 -0.000002772 0.000002983 0.000000172 12 6 0.000001698 0.000000616 -0.000001445 13 1 -0.000004396 0.000000964 -0.000003965 14 1 0.000000876 -0.000001971 -0.000000237 15 1 -0.000000450 0.000000511 -0.000000260 16 1 -0.000000269 -0.000000149 0.000000939 17 1 -0.000000580 0.000001063 -0.000000381 18 1 0.000002763 -0.000000508 0.000007082 19 1 -0.000003169 -0.000006095 0.000002994 20 35 -0.000003021 -0.000000079 0.000002182 21 1 0.000002315 -0.000001538 -0.000006172 ------------------------------------------------------------------- Cartesian Forces: Max 0.003324773 RMS 0.000753715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002200196 RMS 0.000362948 Search for a local minimum. Step number 4 out of a maximum of 115 on scan point 19 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.29D-07 DEPred=-3.07D-07 R= 7.47D-01 Trust test= 7.47D-01 RLast= 1.92D-02 DXMaxT set to 7.76D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00183 0.00239 0.01207 0.01620 0.02066 Eigenvalues --- 0.02151 0.02195 0.02233 0.02260 0.02343 Eigenvalues --- 0.02639 0.02843 0.03607 0.04606 0.05066 Eigenvalues --- 0.05389 0.05666 0.08696 0.10156 0.11148 Eigenvalues --- 0.12227 0.13199 0.14391 0.15347 0.15854 Eigenvalues --- 0.15941 0.16017 0.16096 0.16354 0.17762 Eigenvalues --- 0.20684 0.21973 0.22238 0.22862 0.23063 Eigenvalues --- 0.25013 0.28785 0.31332 0.32048 0.33110 Eigenvalues --- 0.33954 0.34426 0.34599 0.34968 0.35171 Eigenvalues --- 0.35444 0.35509 0.35576 0.35599 0.35657 Eigenvalues --- 0.36191 0.42601 0.42711 0.46352 0.47280 Eigenvalues --- 0.482251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.03859437D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.74297 0.23596 0.02106 Iteration 1 RMS(Cart)= 0.00115898 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83581 -0.00000 0.00000 -0.00000 -0.00000 2.83580 R2 2.63758 -0.00000 -0.00002 0.00000 -0.00002 2.63756 R3 2.64234 0.00000 0.00002 -0.00000 0.00002 2.64236 R4 2.92758 0.00001 0.00005 0.00000 0.00005 2.92763 R5 3.84268 0.00000 -0.00016 0.00000 -0.00015 3.84253 R6 2.05071 -0.00000 -0.00000 -0.00000 -0.00000 2.05070 R7 2.89108 -0.00001 0.00002 -0.00006 -0.00004 2.89104 R8 2.06607 0.00001 -0.00000 0.00003 0.00002 2.06609 R9 2.06461 -0.00000 -0.00000 0.00000 0.00000 2.06461 R10 2.06482 -0.00000 0.00000 -0.00001 -0.00001 2.06481 R11 2.06275 0.00000 -0.00000 0.00001 0.00001 2.06276 R12 2.05854 -0.00000 -0.00002 0.00001 -0.00000 2.05853 R13 2.62862 0.00000 0.00001 0.00001 0.00002 2.62865 R14 2.04947 -0.00000 0.00001 -0.00001 -0.00000 2.04947 R15 2.62628 -0.00000 -0.00001 -0.00001 -0.00002 2.62626 R16 2.04755 -0.00000 -0.00000 0.00000 0.00000 2.04755 R17 2.63213 -0.00000 0.00001 0.00000 0.00001 2.63215 R18 2.04735 0.00000 0.00000 -0.00000 0.00000 2.04735 R19 2.62315 -0.00000 -0.00002 0.00001 -0.00002 2.62314 R20 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 R21 2.04752 -0.00000 -0.00000 -0.00001 -0.00001 2.04751 A1 2.08699 -0.00001 -0.00003 0.00002 -0.00001 2.08698 A2 2.12637 0.00001 0.00002 -0.00001 0.00001 2.12638 A3 2.06969 -0.00000 0.00001 -0.00001 -0.00000 2.06969 A4 2.02357 -0.00001 -0.00011 0.00004 -0.00006 2.02350 A5 1.90120 -0.00078 0.00016 0.00000 0.00016 1.90136 A6 1.89239 0.00084 -0.00012 0.00001 -0.00012 1.89227 A7 1.97642 -0.00006 0.00006 0.00001 0.00007 1.97649 A8 1.90629 0.00008 -0.00005 -0.00007 -0.00011 1.90618 A9 1.74141 -0.00000 0.00008 -0.00000 0.00008 1.74149 A10 2.08168 0.00003 -0.00002 0.00010 0.00008 2.08176 A11 1.86518 -0.00003 0.00000 -0.00003 -0.00003 1.86515 A12 1.86400 0.00002 -0.00000 -0.00002 -0.00002 1.86397 A13 1.88097 0.00080 -0.00009 -0.00001 -0.00011 1.88086 A14 1.90758 -0.00081 0.00008 -0.00000 0.00007 1.90765 A15 1.85182 -0.00000 0.00004 -0.00004 -0.00000 1.85181 A16 1.90702 -0.00000 -0.00000 -0.00002 -0.00002 1.90700 A17 1.95946 0.00000 0.00004 0.00001 0.00005 1.95950 A18 1.94603 -0.00000 -0.00001 0.00000 -0.00001 1.94602 A19 1.88286 -0.00000 -0.00005 -0.00000 -0.00005 1.88281 A20 1.88866 0.00000 -0.00001 0.00001 0.00000 1.88866 A21 1.87744 -0.00000 0.00003 0.00000 0.00003 1.87747 A22 2.10944 0.00000 -0.00002 0.00002 -0.00000 2.10944 A23 2.08469 0.00000 0.00001 -0.00000 0.00001 2.08470 A24 2.08906 -0.00000 0.00000 -0.00001 -0.00001 2.08904 A25 2.09501 0.00000 0.00001 -0.00000 0.00000 2.09501 A26 2.09072 -0.00000 -0.00001 0.00001 -0.00001 2.09071 A27 2.09746 0.00000 0.00001 -0.00000 0.00001 2.09747 A28 2.08773 -0.00000 0.00001 -0.00001 -0.00000 2.08773 A29 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A30 2.09719 0.00000 -0.00001 0.00001 -0.00000 2.09719 A31 2.09834 0.00000 -0.00002 0.00002 0.00000 2.09834 A32 2.09474 -0.00000 0.00000 -0.00001 -0.00000 2.09474 A33 2.09010 -0.00000 0.00001 -0.00001 0.00000 2.09010 A34 2.10615 0.00000 0.00001 -0.00001 0.00000 2.10615 A35 2.09163 0.00000 -0.00004 0.00003 -0.00002 2.09161 A36 2.08536 -0.00000 0.00003 -0.00002 0.00002 2.08537 D1 2.30077 0.00052 -0.00172 -0.00002 -0.00175 2.29903 D2 -1.72910 -0.00028 -0.00159 0.00003 -0.00156 -1.73066 D3 0.15002 -0.00025 -0.00148 0.00003 -0.00146 0.14857 D4 -0.82320 0.00052 -0.00168 -0.00001 -0.00169 -0.82489 D5 1.43012 -0.00028 -0.00155 0.00004 -0.00151 1.42861 D6 -2.97395 -0.00025 -0.00144 0.00004 -0.00140 -2.97535 D7 -3.11856 -0.00000 0.00013 -0.00001 0.00012 -3.11844 D8 0.02412 -0.00000 0.00012 -0.00003 0.00009 0.02421 D9 0.00598 0.00000 0.00009 -0.00002 0.00007 0.00605 D10 -3.13452 0.00000 0.00008 -0.00004 0.00004 -3.13448 D11 3.12159 0.00000 -0.00010 -0.00002 -0.00012 3.12147 D12 -0.03080 -0.00000 -0.00022 -0.00001 -0.00023 -0.03103 D13 -0.00256 -0.00000 -0.00006 -0.00000 -0.00006 -0.00262 D14 3.12824 -0.00000 -0.00018 -0.00000 -0.00018 3.12806 D15 1.88495 -0.00220 0.00000 0.00000 0.00000 1.88495 D16 -2.26225 -0.00113 -0.00013 0.00002 -0.00011 -2.26236 D17 -0.28620 -0.00113 -0.00009 -0.00005 -0.00014 -0.28634 D18 -0.33129 -0.00102 -0.00018 -0.00005 -0.00023 -0.33152 D19 1.80470 0.00006 -0.00031 -0.00003 -0.00034 1.80436 D20 -2.50243 0.00005 -0.00027 -0.00010 -0.00037 -2.50281 D21 -2.25478 -0.00103 -0.00028 -0.00001 -0.00029 -2.25507 D22 -0.11879 0.00004 -0.00041 0.00001 -0.00041 -0.11920 D23 1.85726 0.00004 -0.00037 -0.00006 -0.00044 1.85682 D24 -3.09855 0.00045 -0.00026 -0.00006 -0.00032 -3.09887 D25 -1.01042 0.00045 -0.00030 -0.00008 -0.00037 -1.01080 D26 1.09774 0.00045 -0.00024 -0.00007 -0.00031 1.09743 D27 1.05649 -0.00022 -0.00017 -0.00008 -0.00025 1.05624 D28 -3.13857 -0.00022 -0.00021 -0.00009 -0.00030 -3.13887 D29 -1.03041 -0.00022 -0.00015 -0.00008 -0.00024 -1.03065 D30 -0.94862 -0.00023 -0.00021 -0.00002 -0.00023 -0.94885 D31 1.13950 -0.00023 -0.00024 -0.00004 -0.00028 1.13923 D32 -3.03552 -0.00023 -0.00019 -0.00002 -0.00021 -3.03573 D33 -0.00543 -0.00000 -0.00003 0.00001 -0.00002 -0.00545 D34 3.13694 -0.00000 -0.00001 -0.00001 -0.00002 3.13692 D35 3.13507 -0.00000 -0.00001 0.00003 0.00001 3.13508 D36 -0.00575 -0.00000 0.00000 0.00001 0.00001 -0.00574 D37 0.00134 -0.00000 -0.00007 0.00003 -0.00004 0.00130 D38 -3.13985 0.00000 -0.00007 0.00008 0.00002 -3.13983 D39 -3.14102 -0.00000 -0.00009 0.00005 -0.00004 -3.14106 D40 0.00097 0.00000 -0.00009 0.00010 0.00001 0.00098 D41 0.00205 0.00000 0.00010 -0.00006 0.00004 0.00209 D42 -3.13799 0.00000 0.00005 0.00000 0.00005 -3.13794 D43 -3.13995 0.00000 0.00010 -0.00011 -0.00001 -3.13996 D44 0.00320 -0.00000 0.00005 -0.00005 -0.00000 0.00320 D45 -0.00142 -0.00000 -0.00004 0.00004 0.00001 -0.00141 D46 -3.13226 0.00000 0.00008 0.00004 0.00012 -3.13214 D47 3.13862 0.00000 0.00002 -0.00001 0.00000 3.13862 D48 0.00778 0.00000 0.00013 -0.00002 0.00012 0.00790 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004290 0.001800 NO RMS Displacement 0.001159 0.001200 YES Predicted change in Energy=-2.235510D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042909 -0.082234 -0.221574 2 6 0 0.278372 0.028598 1.256331 3 6 0 1.700769 -0.342280 1.745585 4 6 0 2.641116 0.766705 2.221408 5 1 0 3.607597 0.330990 2.485890 6 1 0 2.813183 1.521630 1.451995 7 1 0 2.245624 1.276111 3.099320 8 6 0 -1.089393 -0.750065 -0.690581 9 6 0 -1.319854 -0.892423 -2.054971 10 6 0 -0.420499 -0.360918 -2.971532 11 6 0 0.710563 0.311881 -2.515316 12 6 0 0.940153 0.448971 -1.153212 13 1 0 1.819282 0.982282 -0.811628 14 1 0 1.414322 0.731800 -3.224232 15 1 0 -0.597857 -0.468609 -4.034888 16 1 0 -2.202401 -1.417942 -2.399869 17 1 0 -1.797993 -1.161743 0.019782 18 1 0 1.578241 -1.051657 2.568468 19 1 0 2.178543 -0.897857 0.935206 20 35 0 -0.334370 1.862159 1.886595 21 1 0 -0.448747 -0.594371 1.767050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500643 0.000000 3 C 2.585699 1.549236 0.000000 4 C 3.665997 2.656828 1.529871 0.000000 5 H 4.495343 3.561881 2.153448 1.092650 0.000000 6 H 3.612150 2.948338 2.190393 1.091566 1.765689 7 H 4.210153 2.970350 2.179140 1.089329 1.767631 8 C 1.395735 2.503510 3.726419 4.969604 5.772380 9 C 2.423815 3.790426 4.885801 6.060479 6.811456 10 C 2.802620 4.302902 5.172168 6.132833 6.818192 11 C 2.421228 3.806884 4.423089 5.135217 5.779726 12 C 1.398275 2.533883 3.099619 3.792398 4.513561 13 H 2.153336 2.749612 2.882334 3.149792 3.807345 14 H 3.399909 4.675503 5.092621 5.582225 6.129975 15 H 3.886031 5.386278 6.222019 7.152495 7.800369 16 H 3.401545 4.649141 5.794530 7.041913 7.790089 17 H 2.147677 2.693930 3.986384 5.317119 6.126202 18 H 3.328868 2.139699 1.093328 2.134618 2.456994 19 H 2.562091 2.138244 1.092542 2.153847 2.440672 20 Br 2.892643 2.033380 3.003536 3.188359 4.271152 21 H 2.111548 1.085184 2.164354 3.406790 4.222198 6 7 8 9 10 6 H 0.000000 7 H 1.759569 0.000000 8 C 4.998133 5.439768 0.000000 9 C 5.933672 6.631884 1.391021 0.000000 10 C 5.793814 6.829591 2.408649 1.389755 0.000000 11 C 4.650168 5.900025 2.774388 2.405174 1.392872 12 C 3.383185 4.524648 2.402243 2.778514 2.411137 13 H 2.530360 3.945075 3.387634 3.861942 3.389099 14 H 4.944466 6.401144 3.857967 3.388362 2.150457 15 H 6.760335 7.875682 3.391934 2.149645 1.083412 16 H 6.973810 7.568615 2.146279 1.083519 2.149248 17 H 5.524009 5.637156 1.084532 2.146102 3.389214 18 H 3.064866 2.479053 4.222396 5.458984 5.929897 19 H 2.554165 3.068228 3.653003 4.602170 4.722915 20 Br 3.195611 2.910417 3.746413 4.908651 5.343303 21 H 3.900885 3.540237 2.544527 3.931349 4.744412 11 12 13 14 15 11 C 0.000000 12 C 1.388105 0.000000 13 H 2.140386 1.083498 0.000000 14 H 1.083592 2.143351 2.459145 0.000000 15 H 2.151796 3.392858 4.282178 2.479317 0.000000 16 H 3.389833 3.862015 4.945454 4.287383 2.479734 17 H 3.858905 3.386408 4.286346 4.942480 4.284988 18 H 5.334507 4.063243 3.952222 6.063247 6.977081 19 H 3.940119 2.776517 2.591413 4.532190 5.709158 20 Br 4.782476 3.586355 3.562697 5.518713 6.369135 21 H 4.528129 3.397871 3.778804 5.490232 5.805216 16 17 18 19 20 16 H 0.000000 17 H 2.466556 0.000000 18 H 6.253942 4.231652 0.000000 19 H 5.530451 4.089068 1.746872 0.000000 20 Br 5.711601 3.843328 3.551529 3.851956 0.000000 21 H 4.595300 2.279325 2.227120 2.772493 2.462095 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5827462 0.5712981 0.4952786 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.3186069201 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.82D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.000275 0.000834 -0.000016 Rot= 1.000000 0.000090 -0.000008 0.000124 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82828762 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000713515 0.002353117 -0.000291496 2 6 -0.000596924 -0.003224624 -0.000713969 3 6 -0.000990592 0.000609562 0.003338814 4 6 0.000872483 0.000262232 -0.002333801 5 1 -0.000000503 -0.000000869 -0.000000391 6 1 0.000000847 -0.000000098 0.000000469 7 1 0.000000556 0.000000070 -0.000000868 8 6 0.000000527 0.000001397 0.000001467 9 6 -0.000000810 0.000000988 0.000000392 10 6 0.000000855 -0.000000317 -0.000000039 11 6 -0.000001113 0.000000673 -0.000000612 12 6 0.000000551 -0.000000540 0.000001207 13 1 0.000000066 -0.000001096 -0.000001681 14 1 0.000000637 -0.000001250 -0.000000320 15 1 -0.000000435 0.000000240 0.000000132 16 1 -0.000000567 0.000000607 0.000000769 17 1 -0.000000745 0.000000958 0.000000345 18 1 0.000000073 -0.000000868 0.000000045 19 1 -0.000000457 -0.000001316 -0.000000512 20 35 0.000002398 -0.000000075 0.000000116 21 1 -0.000000362 0.000001207 -0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.003338814 RMS 0.000757740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002210291 RMS 0.000364597 Search for a local minimum. Step number 5 out of a maximum of 115 on scan point 19 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.18D-08 DEPred=-2.24D-08 R= 9.77D-01 Trust test= 9.77D-01 RLast= 4.07D-03 DXMaxT set to 7.76D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00185 0.00239 0.01226 0.01614 0.02063 Eigenvalues --- 0.02152 0.02194 0.02230 0.02263 0.02342 Eigenvalues --- 0.02636 0.02842 0.03606 0.04588 0.05055 Eigenvalues --- 0.05402 0.05663 0.08688 0.10151 0.11117 Eigenvalues --- 0.12244 0.13199 0.14380 0.15343 0.15834 Eigenvalues --- 0.15937 0.16015 0.16051 0.16357 0.17840 Eigenvalues --- 0.20713 0.21949 0.22209 0.22855 0.22945 Eigenvalues --- 0.25069 0.28918 0.31432 0.32104 0.33188 Eigenvalues --- 0.33932 0.34442 0.34590 0.34966 0.35163 Eigenvalues --- 0.35439 0.35540 0.35577 0.35605 0.35659 Eigenvalues --- 0.36202 0.42609 0.42707 0.46333 0.47273 Eigenvalues --- 0.482001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.41269558D-08. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 0.96999 0.02606 0.00396 0.00000 Iteration 1 RMS(Cart)= 0.00002040 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83580 0.00000 0.00000 0.00000 0.00000 2.83580 R2 2.63756 -0.00000 0.00000 -0.00000 -0.00000 2.63755 R3 2.64236 0.00000 -0.00000 -0.00000 -0.00000 2.64236 R4 2.92763 -0.00000 -0.00000 -0.00000 -0.00000 2.92763 R5 3.84253 -0.00000 0.00000 -0.00001 -0.00000 3.84253 R6 2.05070 -0.00000 0.00000 -0.00000 -0.00000 2.05070 R7 2.89104 0.00000 0.00000 0.00000 0.00000 2.89104 R8 2.06609 0.00000 -0.00000 0.00000 0.00000 2.06609 R9 2.06461 0.00000 -0.00000 0.00000 0.00000 2.06461 R10 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R11 2.06276 -0.00000 -0.00000 0.00000 -0.00000 2.06276 R12 2.05853 -0.00000 -0.00000 -0.00000 -0.00000 2.05853 R13 2.62865 -0.00000 -0.00000 -0.00000 -0.00000 2.62865 R14 2.04947 0.00000 0.00000 0.00000 0.00000 2.04947 R15 2.62626 0.00000 0.00000 0.00000 0.00000 2.62626 R16 2.04755 -0.00000 -0.00000 -0.00000 -0.00000 2.04755 R17 2.63215 -0.00000 -0.00000 -0.00000 -0.00000 2.63214 R18 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R19 2.62314 0.00000 0.00000 0.00000 0.00000 2.62314 R20 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R21 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 A1 2.08698 -0.00000 -0.00000 -0.00001 -0.00001 2.08697 A2 2.12638 0.00000 0.00000 0.00001 0.00001 2.12639 A3 2.06969 0.00000 0.00000 -0.00000 0.00000 2.06969 A4 2.02350 -0.00002 0.00000 0.00000 0.00000 2.02350 A5 1.90136 -0.00078 -0.00000 0.00001 0.00001 1.90137 A6 1.89227 0.00084 0.00000 -0.00000 -0.00000 1.89227 A7 1.97649 -0.00006 -0.00000 -0.00001 -0.00001 1.97647 A8 1.90618 0.00009 0.00000 0.00000 0.00001 1.90619 A9 1.74149 -0.00000 -0.00000 0.00000 0.00000 1.74149 A10 2.08176 0.00001 -0.00000 0.00000 -0.00000 2.08176 A11 1.86515 -0.00002 0.00000 0.00001 0.00001 1.86515 A12 1.86397 0.00003 0.00000 -0.00000 -0.00000 1.86397 A13 1.88086 0.00081 0.00000 -0.00000 0.00000 1.88086 A14 1.90765 -0.00081 -0.00000 0.00000 0.00000 1.90766 A15 1.85181 -0.00001 0.00000 -0.00001 -0.00001 1.85180 A16 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90700 A17 1.95950 0.00000 -0.00000 0.00001 0.00001 1.95951 A18 1.94602 -0.00000 0.00000 -0.00000 -0.00000 1.94602 A19 1.88281 -0.00000 0.00000 0.00000 0.00000 1.88281 A20 1.88866 0.00000 -0.00000 0.00000 0.00000 1.88866 A21 1.87747 -0.00000 -0.00000 -0.00001 -0.00001 1.87746 A22 2.10944 -0.00000 -0.00000 0.00000 -0.00000 2.10944 A23 2.08470 0.00000 -0.00000 0.00000 0.00000 2.08470 A24 2.08904 -0.00000 0.00000 -0.00000 -0.00000 2.08904 A25 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A26 2.09071 -0.00000 -0.00000 -0.00000 -0.00000 2.09070 A27 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A28 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08772 A29 2.09827 0.00000 -0.00000 0.00000 0.00000 2.09827 A30 2.09719 -0.00000 -0.00000 -0.00000 -0.00000 2.09719 A31 2.09834 -0.00000 -0.00000 0.00000 -0.00000 2.09834 A32 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A33 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A34 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A35 2.09161 0.00000 -0.00000 0.00001 0.00001 2.09162 A36 2.08537 -0.00000 0.00000 -0.00001 -0.00001 2.08537 D1 2.29903 0.00053 0.00002 0.00001 0.00003 2.29906 D2 -1.73066 -0.00028 0.00002 -0.00000 0.00002 -1.73064 D3 0.14857 -0.00025 0.00001 0.00000 0.00002 0.14859 D4 -0.82489 0.00053 0.00002 0.00000 0.00002 -0.82487 D5 1.42861 -0.00028 0.00002 -0.00001 0.00001 1.42861 D6 -2.97535 -0.00025 0.00001 -0.00000 0.00001 -2.97534 D7 -3.11844 -0.00000 -0.00000 -0.00001 -0.00001 -3.11845 D8 0.02421 -0.00000 -0.00000 -0.00001 -0.00001 0.02420 D9 0.00605 0.00000 -0.00000 -0.00000 -0.00000 0.00605 D10 -3.13448 -0.00000 -0.00000 -0.00000 -0.00000 -3.13448 D11 3.12147 0.00000 0.00000 0.00001 0.00002 3.12148 D12 -0.03103 0.00000 0.00000 0.00001 0.00002 -0.03102 D13 -0.00262 0.00000 0.00000 0.00001 0.00001 -0.00261 D14 3.12806 0.00000 0.00000 0.00001 0.00001 3.12807 D15 1.88495 -0.00221 -0.00000 0.00000 0.00000 1.88495 D16 -2.26236 -0.00113 0.00000 0.00000 0.00001 -2.26235 D17 -0.28634 -0.00114 0.00000 -0.00000 0.00000 -0.28634 D18 -0.33152 -0.00102 0.00001 -0.00000 0.00000 -0.33151 D19 1.80436 0.00006 0.00001 0.00000 0.00001 1.80437 D20 -2.50281 0.00006 0.00001 -0.00001 0.00000 -2.50280 D21 -2.25507 -0.00103 0.00001 -0.00000 0.00000 -2.25507 D22 -0.11920 0.00005 0.00001 0.00000 0.00001 -0.11919 D23 1.85682 0.00004 0.00001 -0.00001 0.00001 1.85683 D24 -3.09887 0.00045 0.00000 -0.00000 0.00000 -3.09887 D25 -1.01080 0.00045 0.00000 0.00001 0.00001 -1.01079 D26 1.09743 0.00045 0.00000 -0.00000 0.00000 1.09743 D27 1.05624 -0.00022 0.00000 -0.00001 -0.00001 1.05623 D28 -3.13887 -0.00022 0.00000 -0.00000 -0.00000 -3.13888 D29 -1.03065 -0.00022 0.00000 -0.00001 -0.00001 -1.03065 D30 -0.94885 -0.00023 0.00000 -0.00000 -0.00000 -0.94885 D31 1.13923 -0.00023 0.00000 0.00000 0.00001 1.13923 D32 -3.03573 -0.00023 0.00000 -0.00000 -0.00000 -3.03573 D33 -0.00545 -0.00000 0.00000 -0.00000 -0.00000 -0.00545 D34 3.13692 -0.00000 0.00000 -0.00001 -0.00001 3.13691 D35 3.13508 0.00000 -0.00000 0.00000 -0.00000 3.13508 D36 -0.00574 -0.00000 -0.00000 -0.00001 -0.00001 -0.00575 D37 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00131 D38 -3.13983 0.00000 -0.00000 0.00001 0.00000 -3.13983 D39 -3.14106 0.00000 -0.00000 0.00001 0.00001 -3.14106 D40 0.00098 0.00000 -0.00000 0.00001 0.00001 0.00099 D41 0.00209 0.00000 0.00000 0.00001 0.00001 0.00210 D42 -3.13794 -0.00000 -0.00000 -0.00001 -0.00001 -3.13795 D43 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13995 D44 0.00320 -0.00000 0.00000 -0.00002 -0.00002 0.00318 D45 -0.00141 -0.00000 -0.00000 -0.00001 -0.00001 -0.00143 D46 -3.13214 -0.00000 -0.00000 -0.00001 -0.00001 -3.13215 D47 3.13862 0.00000 0.00000 0.00001 0.00001 3.13863 D48 0.00790 0.00000 -0.00000 0.00001 0.00001 0.00791 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000076 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-3.818167D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5006 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3957 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3983 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5492 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0334 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0852 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5299 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0933 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0925 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0916 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0893 -DE/DX = 0.0 ! ! R13 R(8,9) 1.391 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3898 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3929 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3881 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0835 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.5754 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.8326 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.5845 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.9381 -DE/DX = 0.0 ! ! A5 A(1,2,20) 108.94 -DE/DX = -0.0008 ! ! A6 A(1,2,21) 108.419 -DE/DX = 0.0008 ! ! A7 A(3,2,20) 113.2443 -DE/DX = -0.0001 ! ! A8 A(3,2,21) 109.216 -DE/DX = 0.0001 ! ! A9 A(20,2,21) 99.7801 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.2763 -DE/DX = 0.0 ! ! A11 A(2,3,18) 106.865 -DE/DX = 0.0 ! ! A12 A(2,3,19) 106.7978 -DE/DX = 0.0 ! ! A13 A(4,3,18) 107.7654 -DE/DX = 0.0008 ! ! A14 A(4,3,19) 109.3005 -DE/DX = -0.0008 ! ! A15 A(18,3,19) 106.101 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.263 -DE/DX = 0.0 ! ! A17 A(3,4,6) 112.2713 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.4988 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.877 -DE/DX = 0.0 ! ! A20 A(5,4,7) 108.2122 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.5709 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.8619 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.4446 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.6934 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.0351 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7887 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.1761 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.6179 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.222 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1601 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.2262 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0196 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.7542 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6735 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.8404 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.4832 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 131.7246 -DE/DX = 0.0005 ! ! D2 D(8,1,2,20) -99.1595 -DE/DX = -0.0003 ! ! D3 D(8,1,2,21) 8.5124 -DE/DX = -0.0002 ! ! D4 D(12,1,2,3) -47.2628 -DE/DX = 0.0005 ! ! D5 D(12,1,2,20) 81.8531 -DE/DX = -0.0003 ! ! D6 D(12,1,2,21) -170.475 -DE/DX = -0.0002 ! ! D7 D(2,1,8,9) -178.6736 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.3873 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.3467 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.5924 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 178.847 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -1.7781 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.1501 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 179.2248 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 107.9998 -DE/DX = -0.0022 ! ! D16 D(1,2,3,18) -129.6237 -DE/DX = -0.0011 ! ! D17 D(1,2,3,19) -16.406 -DE/DX = -0.0011 ! ! D18 D(20,2,3,4) -18.9945 -DE/DX = -0.001 ! ! D19 D(20,2,3,18) 103.382 -DE/DX = 0.0001 ! ! D20 D(20,2,3,19) -143.4002 -DE/DX = 0.0001 ! ! D21 D(21,2,3,4) -129.2061 -DE/DX = -0.001 ! ! D22 D(21,2,3,18) -6.8296 -DE/DX = 0.0 ! ! D23 D(21,2,3,19) 106.3881 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -177.5523 -DE/DX = 0.0004 ! ! D25 D(2,3,4,6) -57.9144 -DE/DX = 0.0004 ! ! D26 D(2,3,4,7) 62.8781 -DE/DX = 0.0004 ! ! D27 D(18,3,4,5) 60.5178 -DE/DX = -0.0002 ! ! D28 D(18,3,4,6) -179.8443 -DE/DX = -0.0002 ! ! D29 D(18,3,4,7) -59.0518 -DE/DX = -0.0002 ! ! D30 D(19,3,4,5) -54.3651 -DE/DX = -0.0002 ! ! D31 D(19,3,4,6) 65.2728 -DE/DX = -0.0002 ! ! D32 D(19,3,4,7) -173.9347 -DE/DX = -0.0002 ! ! D33 D(1,8,9,10) -0.3121 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.7322 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.6269 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.3289 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 0.0747 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.8992 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) -179.9697 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) 0.0564 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.1198 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.7907 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) -179.9062 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.1833 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) -0.081 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -179.4582 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.8297 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.4526 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01783071 RMS(Int)= 0.00824061 Iteration 2 RMS(Cart)= 0.00019891 RMS(Int)= 0.00823967 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00823967 Iteration 1 RMS(Cart)= 0.01156079 RMS(Int)= 0.00535670 Iteration 2 RMS(Cart)= 0.00750374 RMS(Int)= 0.00593482 Iteration 3 RMS(Cart)= 0.00487331 RMS(Int)= 0.00681672 Iteration 4 RMS(Cart)= 0.00316637 RMS(Int)= 0.00753254 Iteration 5 RMS(Cart)= 0.00205796 RMS(Int)= 0.00804174 Iteration 6 RMS(Cart)= 0.00133784 RMS(Int)= 0.00838782 Iteration 7 RMS(Cart)= 0.00086983 RMS(Int)= 0.00861840 Iteration 8 RMS(Cart)= 0.00056559 RMS(Int)= 0.00877050 Iteration 9 RMS(Cart)= 0.00036779 RMS(Int)= 0.00887027 Iteration 10 RMS(Cart)= 0.00023918 RMS(Int)= 0.00893550 Iteration 11 RMS(Cart)= 0.00015554 RMS(Int)= 0.00897807 Iteration 12 RMS(Cart)= 0.00010115 RMS(Int)= 0.00900581 Iteration 13 RMS(Cart)= 0.00006578 RMS(Int)= 0.00902388 Iteration 14 RMS(Cart)= 0.00004278 RMS(Int)= 0.00903564 Iteration 15 RMS(Cart)= 0.00002782 RMS(Int)= 0.00904329 Iteration 16 RMS(Cart)= 0.00001809 RMS(Int)= 0.00904827 Iteration 17 RMS(Cart)= 0.00001177 RMS(Int)= 0.00905151 Iteration 18 RMS(Cart)= 0.00000765 RMS(Int)= 0.00905362 Iteration 19 RMS(Cart)= 0.00000498 RMS(Int)= 0.00905499 Iteration 20 RMS(Cart)= 0.00000324 RMS(Int)= 0.00905588 Iteration 21 RMS(Cart)= 0.00000211 RMS(Int)= 0.00905646 Iteration 22 RMS(Cart)= 0.00000137 RMS(Int)= 0.00905684 Iteration 23 RMS(Cart)= 0.00000089 RMS(Int)= 0.00905708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051203 -0.064291 -0.243413 2 6 0 0.302239 0.070010 1.230001 3 6 0 1.719955 -0.323370 1.715298 4 6 0 2.638820 0.756419 2.290852 5 1 0 3.598223 0.307685 2.559343 6 1 0 2.832454 1.558934 1.576355 7 1 0 2.212191 1.208464 3.185663 8 6 0 -1.084691 -0.741507 -0.689787 9 6 0 -1.329463 -0.905550 -2.049264 10 6 0 -0.441068 -0.386677 -2.983609 11 6 0 0.693438 0.295306 -2.550088 12 6 0 0.937330 0.454037 -1.192804 13 1 0 1.818982 0.994273 -0.869028 14 1 0 1.388709 0.705460 -3.272983 15 1 0 -0.629587 -0.511260 -4.043212 16 1 0 -2.214575 -1.438068 -2.376444 17 1 0 -1.784799 -1.143417 0.034478 18 1 0 1.590246 -1.055894 2.516575 19 1 0 2.197452 -0.857202 0.890233 20 35 0 -0.310162 1.884958 1.912520 21 1 0 -0.427339 -0.567284 1.719141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500668 0.000000 3 C 2.586195 1.549251 0.000000 4 C 3.713734 2.656346 1.530202 0.000000 5 H 4.535985 3.561903 2.153725 1.092659 0.000000 6 H 3.698887 2.956154 2.190896 1.091801 1.765868 7 H 4.248334 2.961185 2.179630 1.089515 1.767700 8 C 1.395753 2.503541 3.718241 4.999253 5.795458 9 C 2.423851 3.790480 4.879530 6.111138 6.855165 10 C 2.802666 4.302973 5.172403 6.213881 6.893644 11 C 2.421265 3.806950 4.430577 5.237541 5.877433 12 C 1.398294 2.533930 3.110292 3.888748 4.602214 13 H 2.153368 2.749672 2.902538 3.273156 3.923115 14 H 3.399960 4.675583 5.104034 5.702774 6.249496 15 H 3.886094 5.386366 6.222225 7.239465 7.882815 16 H 3.401593 4.649204 5.784931 7.082010 7.822932 17 H 2.147706 2.693957 3.972522 5.316860 6.120258 18 H 3.312018 2.140536 1.093371 2.105929 2.427581 19 H 2.553477 2.137054 1.092572 2.181814 2.470841 20 Br 2.928856 2.033446 3.006157 3.180130 4.263993 21 H 2.081736 1.085212 2.161106 3.388269 4.204361 6 7 8 9 10 6 H 0.000000 7 H 1.759951 0.000000 8 C 5.076559 5.448939 0.000000 9 C 6.044861 6.664595 1.391043 0.000000 10 C 5.940927 6.902476 2.408687 1.389776 0.000000 11 C 4.816604 6.003275 2.774427 2.405204 1.392891 12 C 3.532780 4.622273 2.402274 2.778552 2.411175 13 H 2.706633 4.079340 3.387681 3.861994 3.389145 14 H 5.131169 6.530333 3.858020 3.388407 2.150485 15 H 6.917439 7.955488 3.391989 2.149679 1.083429 16 H 7.076662 7.585343 2.146310 1.083534 2.149278 17 H 5.567684 5.606892 1.084547 2.146134 3.389265 18 H 3.043751 2.441682 4.187468 5.421640 5.901365 19 H 2.590696 3.088073 3.644491 4.591526 4.710608 20 Br 3.177315 2.905306 3.777593 4.951932 5.399031 21 H 3.894539 3.503011 2.503079 3.889618 4.706237 11 12 13 14 15 11 C 0.000000 12 C 1.388128 0.000000 13 H 2.140414 1.083512 0.000000 14 H 1.083607 2.143385 2.459176 0.000000 15 H 2.151827 3.392912 4.282238 2.479351 0.000000 16 H 3.389878 3.862068 4.945520 4.287441 2.479773 17 H 3.858959 3.386453 4.286406 4.942549 4.285054 18 H 5.319876 4.057792 3.964569 6.054912 6.946588 19 H 3.927613 2.765194 2.581898 4.519772 5.696551 20 Br 4.842424 3.639616 3.614357 5.582724 6.427645 21 H 4.497391 3.374143 3.766037 5.462528 5.766173 16 17 18 19 20 16 H 0.000000 17 H 2.466591 0.000000 18 H 6.210020 4.190392 0.000000 19 H 5.520377 4.083204 1.747332 0.000000 20 Br 5.750174 3.856507 3.553173 3.853912 0.000000 21 H 4.552615 2.238910 2.223800 2.767792 2.462643 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5989711 0.5600588 0.4866156 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 743.8298946075 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.94D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.008739 0.017417 0.011275 Rot= 0.999996 0.000770 -0.001722 0.001993 Ang= 0.31 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82702957 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002137064 0.006505793 -0.001185300 2 6 -0.003909997 -0.008698631 0.000471835 3 6 -0.002163600 0.000518024 0.007831840 4 6 0.002708872 0.001263265 -0.006216469 5 1 0.000024983 -0.000023168 0.000004127 6 1 0.000300204 0.000274283 0.000212408 7 1 -0.000263707 -0.000484932 -0.000317477 8 6 -0.000048083 0.000137490 -0.000060725 9 6 0.000021204 -0.000106529 0.000092561 10 6 0.000088665 0.000061294 0.000078529 11 6 0.000175866 0.000000548 -0.000176406 12 6 -0.000348033 0.000144951 -0.000278166 13 1 0.000116954 0.000071799 0.000186532 14 1 -0.000015616 -0.000016732 -0.000034491 15 1 -0.000001693 0.000003010 0.000012707 16 1 0.000017277 0.000000449 0.000016546 17 1 -0.000045493 0.000024676 0.000000894 18 1 -0.001760535 -0.002179431 -0.001650552 19 1 0.002241882 0.002194198 0.000716072 20 35 0.000335934 -0.000846255 -0.002754703 21 1 0.000387853 0.001155900 0.003050239 ------------------------------------------------------------------- Cartesian Forces: Max 0.008698631 RMS 0.002162065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006150708 RMS 0.001264264 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 20 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00185 0.00239 0.01229 0.01614 0.02063 Eigenvalues --- 0.02151 0.02194 0.02230 0.02263 0.02342 Eigenvalues --- 0.02634 0.02842 0.03594 0.04640 0.04992 Eigenvalues --- 0.05402 0.05663 0.08664 0.10096 0.11130 Eigenvalues --- 0.12258 0.13205 0.14376 0.15337 0.15830 Eigenvalues --- 0.15937 0.16015 0.16051 0.16351 0.17935 Eigenvalues --- 0.20732 0.21951 0.22211 0.22858 0.22914 Eigenvalues --- 0.25148 0.28919 0.31432 0.32085 0.33183 Eigenvalues --- 0.33932 0.34446 0.34590 0.34969 0.35163 Eigenvalues --- 0.35438 0.35539 0.35577 0.35605 0.35658 Eigenvalues --- 0.36203 0.42612 0.42708 0.46333 0.47274 Eigenvalues --- 0.482011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.32403039D-03 EMin= 1.84967781D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02667455 RMS(Int)= 0.00069251 Iteration 2 RMS(Cart)= 0.00075785 RMS(Int)= 0.00017199 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00017199 Iteration 1 RMS(Cart)= 0.00000915 RMS(Int)= 0.00000422 Iteration 2 RMS(Cart)= 0.00000595 RMS(Int)= 0.00000468 Iteration 3 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000537 Iteration 4 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000593 Iteration 5 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000633 Iteration 6 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000661 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83585 0.00036 0.00000 -0.00029 -0.00029 2.83556 R2 2.63759 -0.00007 0.00000 -0.00002 -0.00002 2.63757 R3 2.64239 0.00014 0.00000 -0.00010 -0.00010 2.64230 R4 2.92766 0.00078 0.00000 0.00493 0.00493 2.93259 R5 3.84266 -0.00178 0.00000 0.00270 0.00270 3.84536 R6 2.05075 0.00044 0.00000 -0.00044 -0.00044 2.05031 R7 2.89166 0.00001 0.00000 -0.00200 -0.00200 2.88967 R8 2.06617 0.00046 0.00000 0.00037 0.00037 2.06654 R9 2.06466 -0.00063 0.00000 -0.00132 -0.00132 2.06335 R10 2.06483 0.00003 0.00000 0.00003 0.00003 2.06486 R11 2.06321 0.00012 0.00000 -0.00059 -0.00059 2.06261 R12 2.05889 -0.00036 0.00000 0.00031 0.00031 2.05920 R13 2.62869 -0.00006 0.00000 0.00035 0.00035 2.62904 R14 2.04950 0.00002 0.00000 -0.00019 -0.00019 2.04930 R15 2.62630 0.00011 0.00000 -0.00044 -0.00044 2.62585 R16 2.04758 -0.00002 0.00000 0.00004 0.00004 2.04762 R17 2.63218 -0.00006 0.00000 0.00040 0.00040 2.63258 R18 2.04738 -0.00001 0.00000 -0.00004 -0.00004 2.04734 R19 2.62318 0.00003 0.00000 -0.00024 -0.00024 2.62294 R20 2.04772 0.00001 0.00000 -0.00014 -0.00014 2.04758 R21 2.04754 0.00019 0.00000 0.00052 0.00052 2.04806 A1 2.08698 0.00018 0.00000 0.00259 0.00259 2.08957 A2 2.12639 -0.00016 0.00000 -0.00264 -0.00264 2.12375 A3 2.06969 -0.00002 0.00000 0.00007 0.00007 2.06976 A4 2.02407 -0.00069 0.00000 -0.00352 -0.00406 2.02002 A5 1.93804 -0.00438 0.00000 -0.04330 -0.04335 1.89470 A6 1.85202 0.00426 0.00000 0.04253 0.04252 1.89454 A7 1.97914 0.00232 0.00000 0.00383 0.00316 1.98230 A8 1.90171 -0.00096 0.00000 0.00795 0.00753 1.90924 A9 1.74203 -0.00013 0.00000 -0.00151 -0.00100 1.74103 A10 2.08076 0.00055 0.00000 0.00459 0.00429 2.08505 A11 1.86619 -0.00202 0.00000 -0.00529 -0.00573 1.86046 A12 1.86236 0.00190 0.00000 0.00767 0.00738 1.86974 A13 1.84248 0.00378 0.00000 0.03797 0.03801 1.88049 A14 1.94592 -0.00414 0.00000 -0.04164 -0.04147 1.90445 A15 1.85242 -0.00009 0.00000 -0.00239 -0.00196 1.85046 A16 1.90697 -0.00001 0.00000 -0.00149 -0.00149 1.90548 A17 1.95955 0.00082 0.00000 -0.00302 -0.00302 1.95652 A18 1.94610 -0.00090 0.00000 0.00230 0.00230 1.94840 A19 1.88278 -0.00025 0.00000 0.00149 0.00149 1.88427 A20 1.88852 0.00028 0.00000 0.00009 0.00010 1.88861 A21 1.87753 0.00006 0.00000 0.00073 0.00074 1.87827 A22 2.10944 -0.00006 0.00000 0.00005 0.00005 2.10949 A23 2.08470 0.00005 0.00000 -0.00001 -0.00001 2.08469 A24 2.08904 0.00001 0.00000 -0.00004 -0.00004 2.08901 A25 2.09501 0.00006 0.00000 -0.00012 -0.00012 2.09489 A26 2.09071 -0.00004 0.00000 0.00035 0.00035 2.09106 A27 2.09747 -0.00002 0.00000 -0.00023 -0.00023 2.09724 A28 2.08772 0.00008 0.00000 -0.00001 -0.00001 2.08772 A29 2.09827 -0.00004 0.00000 -0.00007 -0.00007 2.09820 A30 2.09719 -0.00004 0.00000 0.00008 0.00008 2.09727 A31 2.09834 -0.00019 0.00000 0.00014 0.00014 2.09849 A32 2.09474 0.00005 0.00000 -0.00013 -0.00013 2.09460 A33 2.09011 0.00014 0.00000 -0.00002 -0.00002 2.09009 A34 2.10615 0.00013 0.00000 -0.00013 -0.00013 2.10602 A35 2.09162 -0.00021 0.00000 -0.00054 -0.00054 2.09107 A36 2.08537 0.00007 0.00000 0.00066 0.00066 2.08603 D1 2.27392 0.00100 0.00000 0.01738 0.01723 2.29115 D2 -1.71681 -0.00059 0.00000 -0.02310 -0.02256 -1.73937 D3 0.15990 -0.00050 0.00000 -0.02218 -0.02258 0.13733 D4 -0.85001 0.00097 0.00000 0.01592 0.01578 -0.83423 D5 1.44245 -0.00062 0.00000 -0.02456 -0.02402 1.41844 D6 -2.96402 -0.00052 0.00000 -0.02364 -0.02403 -2.98806 D7 -3.11845 0.00007 0.00000 -0.00173 -0.00173 -3.12018 D8 0.02420 0.00003 0.00000 -0.00170 -0.00170 0.02250 D9 0.00605 0.00010 0.00000 -0.00035 -0.00035 0.00570 D10 -3.13448 0.00005 0.00000 -0.00032 -0.00032 -3.13480 D11 3.12149 -0.00007 0.00000 0.00178 0.00178 3.12326 D12 -0.03102 -0.00000 0.00000 0.00110 0.00110 -0.02991 D13 -0.00261 -0.00009 0.00000 0.00031 0.00031 -0.00230 D14 3.12807 -0.00003 0.00000 -0.00036 -0.00036 3.12771 D15 1.98967 -0.00615 0.00000 0.00000 0.00000 1.98967 D16 -2.20879 -0.00242 0.00000 0.04906 0.04898 -2.15981 D17 -0.23234 -0.00257 0.00000 0.04744 0.04749 -0.18485 D18 -0.28333 -0.00132 0.00000 0.06375 0.06383 -0.21951 D19 1.80138 0.00241 0.00000 0.11281 0.11281 1.91419 D20 -2.50535 0.00226 0.00000 0.11119 0.11132 -2.39403 D21 -2.20631 -0.00181 0.00000 0.05890 0.05890 -2.14742 D22 -0.12160 0.00192 0.00000 0.10796 0.10788 -0.01372 D23 1.85486 0.00177 0.00000 0.10634 0.10639 1.96125 D24 -3.12011 0.00036 0.00000 0.01114 0.01116 -3.10895 D25 -1.03206 0.00057 0.00000 0.01009 0.01011 -1.02195 D26 1.07633 0.00058 0.00000 0.01055 0.01057 1.08691 D27 1.06629 -0.00039 0.00000 -0.01557 -0.01583 1.05045 D28 -3.12885 -0.00019 0.00000 -0.01662 -0.01688 3.13746 D29 -1.02045 -0.00017 0.00000 -0.01616 -0.01642 -1.03687 D30 -0.93768 -0.00039 0.00000 -0.01376 -0.01352 -0.95120 D31 1.15037 -0.00019 0.00000 -0.01481 -0.01457 1.13580 D32 -3.02442 -0.00017 0.00000 -0.01434 -0.01411 -3.03853 D33 -0.00545 -0.00005 0.00000 -0.00032 -0.00032 -0.00577 D34 3.13691 -0.00004 0.00000 0.00017 0.00017 3.13708 D35 3.13508 -0.00000 0.00000 -0.00035 -0.00035 3.13473 D36 -0.00575 0.00001 0.00000 0.00014 0.00014 -0.00561 D37 0.00131 -0.00001 0.00000 0.00103 0.00103 0.00234 D38 -3.13983 0.00001 0.00000 0.00153 0.00153 -3.13830 D39 -3.14106 -0.00001 0.00000 0.00054 0.00054 -3.14052 D40 0.00099 -0.00000 0.00000 0.00104 0.00103 0.00203 D41 0.00210 0.00001 0.00000 -0.00107 -0.00107 0.00103 D42 -3.13795 0.00001 0.00000 0.00116 0.00116 -3.13679 D43 -3.13995 -0.00000 0.00000 -0.00156 -0.00156 -3.14151 D44 0.00318 -0.00000 0.00000 0.00067 0.00067 0.00385 D45 -0.00143 0.00004 0.00000 0.00039 0.00039 -0.00103 D46 -3.13215 -0.00002 0.00000 0.00107 0.00107 -3.13107 D47 3.13863 0.00004 0.00000 -0.00183 -0.00183 3.13679 D48 0.00791 -0.00002 0.00000 -0.00115 -0.00115 0.00675 Item Value Threshold Converged? Maximum Force 0.002461 0.000450 NO RMS Force 0.000757 0.000300 NO Maximum Displacement 0.150207 0.001800 NO RMS Displacement 0.026709 0.001200 NO Predicted change in Energy=-7.099015D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045888 -0.075895 -0.236099 2 6 0 0.295425 0.054640 1.237753 3 6 0 1.722073 -0.325187 1.715956 4 6 0 2.634325 0.756939 2.294820 5 1 0 3.601949 0.314916 2.544340 6 1 0 2.807953 1.569483 1.587026 7 1 0 2.215280 1.193049 3.201247 8 6 0 -1.091343 -0.746685 -0.688696 9 6 0 -1.333034 -0.903668 -2.049747 10 6 0 -0.440330 -0.383710 -2.979021 11 6 0 0.696154 0.291263 -2.539073 12 6 0 0.936889 0.442956 -1.180553 13 1 0 1.819581 0.978637 -0.851173 14 1 0 1.394230 0.703158 -3.258157 15 1 0 -0.627083 -0.501519 -4.039688 16 1 0 -2.219278 -1.431105 -2.382124 17 1 0 -1.794954 -1.149106 0.031726 18 1 0 1.600179 -1.100664 2.477313 19 1 0 2.226020 -0.805311 0.874701 20 35 0 -0.295906 1.908472 1.833034 21 1 0 -0.434457 -0.549637 1.766242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500516 0.000000 3 C 2.585008 1.551861 0.000000 4 C 3.714724 2.661028 1.529145 0.000000 5 H 4.530911 3.564831 2.151717 1.092676 0.000000 6 H 3.695951 2.954579 2.187586 1.091489 1.766584 7 H 4.258149 2.972731 2.180455 1.089679 1.767907 8 C 1.395742 2.505285 3.724959 5.004284 5.797113 9 C 2.424036 3.791819 4.883528 6.113331 6.851617 10 C 2.802638 4.302867 5.169354 6.210313 6.880089 11 C 2.421020 3.805389 4.420158 5.228756 5.855365 12 C 1.398243 2.531890 3.097793 3.880476 4.581896 13 H 2.153216 2.745985 2.880905 3.257335 3.891898 14 H 3.399674 4.673452 5.089870 5.690016 6.220429 15 H 3.886043 5.386252 6.219089 7.235088 7.867700 16 H 3.401910 4.651309 5.792371 7.086523 7.823384 17 H 2.147606 2.696885 3.985593 5.326642 6.130511 18 H 3.290681 2.138603 1.093566 2.133881 2.452640 19 H 2.553215 2.144417 1.091875 2.150367 2.436347 20 Br 2.887186 2.034876 3.012504 3.182064 4.270673 21 H 2.112944 1.084979 2.168762 3.376975 4.200651 6 7 8 9 10 6 H 0.000000 7 H 1.760305 0.000000 8 C 5.074254 5.461499 0.000000 9 C 6.040726 6.675305 1.391230 0.000000 10 C 5.934230 6.908990 2.408560 1.389542 0.000000 11 C 4.808142 6.006017 2.774235 2.405183 1.393104 12 C 3.525541 4.625700 2.402269 2.778748 2.411347 13 H 2.696440 4.077335 3.387715 3.862464 3.389826 14 H 5.121028 6.529779 3.857752 3.388231 2.150536 15 H 6.910024 7.961264 3.391872 2.149408 1.083407 16 H 7.073241 7.597731 2.146711 1.083556 2.148949 17 H 5.567444 5.622591 1.084444 2.146193 3.389017 18 H 3.062844 2.482649 4.170516 5.397853 5.869351 19 H 2.546704 3.066981 3.667771 4.607487 4.705140 20 Br 3.131991 2.947862 3.747225 4.905074 5.332056 21 H 3.877629 3.480991 2.548930 3.936312 4.748167 11 12 13 14 15 11 C 0.000000 12 C 1.387999 0.000000 13 H 2.140929 1.083785 0.000000 14 H 1.083535 2.143199 2.459753 0.000000 15 H 2.152046 3.393036 4.282949 2.479464 0.000000 16 H 3.389828 3.862288 4.946014 4.287185 2.479262 17 H 3.858665 3.386333 4.286218 4.942176 4.284823 18 H 5.283829 4.025258 3.930706 6.015962 6.913102 19 H 3.898310 2.728388 2.515215 4.477485 5.690668 20 Br 4.766011 3.570606 3.541870 5.498142 6.356618 21 H 4.530026 3.398446 3.777191 5.491646 5.809324 16 17 18 19 20 16 H 0.000000 17 H 2.467032 0.000000 18 H 6.189634 4.184516 0.000000 19 H 5.546098 4.122746 1.745644 0.000000 20 Br 5.711365 3.852355 3.614573 3.826635 0.000000 21 H 4.601251 2.284482 2.224635 2.817509 2.462916 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5884766 0.5692381 0.4947524 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.0562727846 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.89D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.000900 0.005692 -0.034882 Rot= 0.999968 0.005861 0.002163 0.005014 Ang= 0.92 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82773231 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000744638 0.001681860 -0.000429921 2 6 -0.000459937 -0.002753144 -0.000475380 3 6 -0.001220329 0.000042436 0.002748407 4 6 0.000593263 0.000766095 -0.001842898 5 1 0.000009318 0.000039035 0.000072278 6 1 0.000036391 -0.000037958 0.000117092 7 1 0.000016462 0.000055880 -0.000062076 8 6 0.000062786 -0.000005910 0.000092892 9 6 -0.000028081 0.000022087 0.000113858 10 6 0.000141146 0.000046662 0.000006913 11 6 -0.000112603 0.000192279 -0.000013326 12 6 -0.000003770 -0.000055532 -0.000134624 13 1 -0.000049282 -0.000017116 -0.000055498 14 1 0.000050618 -0.000028735 -0.000031047 15 1 0.000046439 -0.000032255 -0.000004735 16 1 0.000007890 0.000012563 0.000056773 17 1 -0.000045783 -0.000015519 0.000047267 18 1 -0.000044283 -0.000183521 -0.000261587 19 1 -0.000014149 0.000123555 -0.000153318 20 35 0.000317340 -0.000015703 0.000022448 21 1 -0.000048073 0.000162941 0.000186482 ------------------------------------------------------------------- Cartesian Forces: Max 0.002753144 RMS 0.000635526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001707127 RMS 0.000313641 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 20 out of 61 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= -7.03D-04 DEPred=-7.10D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 1.3045D+00 8.0428D-01 Trust test= 9.90D-01 RLast= 2.68D-01 DXMaxT set to 8.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00185 0.00239 0.01214 0.01616 0.02062 Eigenvalues --- 0.02152 0.02194 0.02231 0.02262 0.02344 Eigenvalues --- 0.02636 0.02842 0.03597 0.04587 0.05071 Eigenvalues --- 0.05405 0.05664 0.08680 0.10175 0.11157 Eigenvalues --- 0.12236 0.13201 0.14427 0.15364 0.15835 Eigenvalues --- 0.15938 0.16015 0.16051 0.16322 0.18008 Eigenvalues --- 0.20671 0.21947 0.22207 0.22850 0.22967 Eigenvalues --- 0.25116 0.28971 0.31524 0.32140 0.33247 Eigenvalues --- 0.33937 0.34457 0.34590 0.34972 0.35162 Eigenvalues --- 0.35442 0.35564 0.35580 0.35614 0.35685 Eigenvalues --- 0.36253 0.42610 0.42706 0.46334 0.47273 Eigenvalues --- 0.481931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.76350267D-05 EMin= 1.84818651D-03 Quartic linear search produced a step of 0.06021. Iteration 1 RMS(Cart)= 0.00964671 RMS(Int)= 0.00003649 Iteration 2 RMS(Cart)= 0.00004310 RMS(Int)= 0.00001149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001149 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83556 0.00005 -0.00002 -0.00010 -0.00012 2.83544 R2 2.63757 -0.00017 -0.00000 -0.00041 -0.00041 2.63716 R3 2.64230 0.00011 -0.00001 0.00021 0.00020 2.64250 R4 2.93259 -0.00058 0.00030 -0.00145 -0.00115 2.93144 R5 3.84536 -0.00010 0.00016 0.00111 0.00128 3.84664 R6 2.05031 0.00003 -0.00003 -0.00005 -0.00008 2.05023 R7 2.88967 0.00032 -0.00012 0.00125 0.00113 2.89080 R8 2.06654 -0.00005 0.00002 -0.00037 -0.00035 2.06619 R9 2.06335 0.00006 -0.00008 0.00046 0.00038 2.06373 R10 2.06486 0.00001 0.00000 0.00009 0.00009 2.06495 R11 2.06261 -0.00010 -0.00004 -0.00042 -0.00045 2.06216 R12 2.05920 -0.00004 0.00002 -0.00020 -0.00018 2.05901 R13 2.62904 -0.00010 0.00002 -0.00009 -0.00007 2.62898 R14 2.04930 0.00007 -0.00001 0.00019 0.00018 2.04949 R15 2.62585 0.00014 -0.00003 0.00019 0.00016 2.62602 R16 2.04762 -0.00003 0.00000 -0.00009 -0.00009 2.04753 R17 2.63258 -0.00010 0.00002 -0.00010 -0.00007 2.63251 R18 2.04734 0.00000 -0.00000 0.00000 0.00000 2.04734 R19 2.62294 -0.00007 -0.00001 -0.00030 -0.00032 2.62262 R20 2.04758 0.00004 -0.00001 0.00013 0.00012 2.04770 R21 2.04806 -0.00007 0.00003 -0.00023 -0.00020 2.04786 A1 2.08957 -0.00031 0.00016 -0.00184 -0.00169 2.08788 A2 2.12375 0.00027 -0.00016 0.00156 0.00140 2.12515 A3 2.06976 0.00005 0.00000 0.00028 0.00029 2.07004 A4 2.02002 0.00007 -0.00024 -0.00059 -0.00088 2.01914 A5 1.89470 -0.00034 -0.00261 0.00160 -0.00102 1.89367 A6 1.89454 0.00066 0.00256 0.00053 0.00309 1.89763 A7 1.98230 -0.00055 0.00019 -0.00295 -0.00280 1.97949 A8 1.90924 0.00013 0.00045 0.00216 0.00259 1.91183 A9 1.74103 0.00009 -0.00006 -0.00060 -0.00063 1.74040 A10 2.08505 -0.00059 0.00026 -0.00188 -0.00165 2.08340 A11 1.86046 0.00008 -0.00035 0.00197 0.00160 1.86206 A12 1.86974 0.00015 0.00044 -0.00211 -0.00169 1.86805 A13 1.88049 0.00093 0.00229 0.00238 0.00468 1.88517 A14 1.90445 -0.00041 -0.00250 -0.00007 -0.00256 1.90189 A15 1.85046 -0.00011 -0.00012 -0.00009 -0.00018 1.85029 A16 1.90548 0.00007 -0.00009 0.00067 0.00058 1.90606 A17 1.95652 0.00010 -0.00018 0.00011 -0.00008 1.95645 A18 1.94840 0.00002 0.00014 0.00059 0.00073 1.94913 A19 1.88427 -0.00006 0.00009 -0.00027 -0.00018 1.88409 A20 1.88861 -0.00005 0.00001 -0.00049 -0.00048 1.88813 A21 1.87827 -0.00008 0.00004 -0.00067 -0.00063 1.87764 A22 2.10949 -0.00007 0.00000 -0.00036 -0.00035 2.10913 A23 2.08469 0.00003 -0.00000 0.00023 0.00023 2.08492 A24 2.08901 0.00004 -0.00000 0.00013 0.00013 2.08913 A25 2.09489 0.00004 -0.00001 0.00015 0.00014 2.09503 A26 2.09106 -0.00007 0.00002 -0.00046 -0.00043 2.09062 A27 2.09724 0.00003 -0.00001 0.00031 0.00029 2.09753 A28 2.08772 0.00002 -0.00000 0.00011 0.00011 2.08782 A29 2.09820 0.00001 -0.00000 0.00015 0.00015 2.09835 A30 2.09727 -0.00004 0.00000 -0.00026 -0.00025 2.09701 A31 2.09849 -0.00008 0.00001 -0.00026 -0.00025 2.09823 A32 2.09460 0.00004 -0.00001 0.00012 0.00011 2.09472 A33 2.09009 0.00005 -0.00000 0.00015 0.00015 2.09024 A34 2.10602 0.00004 -0.00001 0.00007 0.00007 2.10609 A35 2.09107 0.00002 -0.00003 0.00010 0.00006 2.09114 A36 2.08603 -0.00006 0.00004 -0.00018 -0.00014 2.08589 D1 2.29115 0.00057 0.00104 -0.01381 -0.01278 2.27837 D2 -1.73937 -0.00044 -0.00136 -0.01695 -0.01827 -1.75764 D3 0.13733 -0.00019 -0.00136 -0.01666 -0.01805 0.11928 D4 -0.83423 0.00054 0.00095 -0.01392 -0.01298 -0.84721 D5 1.41844 -0.00047 -0.00145 -0.01706 -0.01847 1.39996 D6 -2.98806 -0.00022 -0.00145 -0.01678 -0.01825 -3.00630 D7 -3.12018 -0.00002 -0.00010 0.00048 0.00037 -3.11981 D8 0.02250 -0.00002 -0.00010 0.00035 0.00025 0.02275 D9 0.00570 0.00001 -0.00002 0.00060 0.00058 0.00628 D10 -3.13480 0.00001 -0.00002 0.00048 0.00046 -3.13435 D11 3.12326 0.00004 0.00011 0.00072 0.00082 3.12409 D12 -0.02991 0.00001 0.00007 -0.00078 -0.00071 -0.03062 D13 -0.00230 0.00001 0.00002 0.00063 0.00065 -0.00165 D14 3.12771 -0.00001 -0.00002 -0.00087 -0.00089 3.12682 D15 1.98967 -0.00171 0.00000 0.00000 0.00000 1.98967 D16 -2.15981 -0.00080 0.00295 0.00357 0.00652 -2.15329 D17 -0.18485 -0.00082 0.00286 0.00342 0.00628 -0.17856 D18 -0.21951 -0.00078 0.00384 0.00098 0.00482 -0.21468 D19 1.91419 0.00013 0.00679 0.00455 0.01134 1.92553 D20 -2.39403 0.00011 0.00670 0.00440 0.01111 -2.38292 D21 -2.14742 -0.00066 0.00355 0.00201 0.00556 -2.14186 D22 -0.01372 0.00024 0.00649 0.00558 0.01208 -0.00164 D23 1.96125 0.00023 0.00641 0.00543 0.01184 1.97309 D24 -3.10895 0.00033 0.00067 -0.00644 -0.00577 -3.11472 D25 -1.02195 0.00036 0.00061 -0.00627 -0.00566 -1.02760 D26 1.08691 0.00034 0.00064 -0.00664 -0.00600 1.08090 D27 1.05045 -0.00015 -0.00095 -0.00981 -0.01078 1.03967 D28 3.13746 -0.00012 -0.00102 -0.00964 -0.01067 3.12679 D29 -1.03687 -0.00014 -0.00099 -0.01001 -0.01102 -1.04789 D30 -0.95120 -0.00030 -0.00081 -0.01093 -0.01173 -0.96293 D31 1.13580 -0.00027 -0.00088 -0.01076 -0.01162 1.12419 D32 -3.03853 -0.00030 -0.00085 -0.01113 -0.01196 -3.05049 D33 -0.00577 -0.00001 -0.00002 -0.00044 -0.00046 -0.00623 D34 3.13708 -0.00001 0.00001 -0.00048 -0.00047 3.13661 D35 3.13473 -0.00001 -0.00002 -0.00031 -0.00033 3.13439 D36 -0.00561 -0.00001 0.00001 -0.00035 -0.00035 -0.00596 D37 0.00234 -0.00002 0.00006 -0.00095 -0.00089 0.00145 D38 -3.13830 -0.00003 0.00009 -0.00127 -0.00118 -3.13948 D39 -3.14052 -0.00002 0.00003 -0.00091 -0.00087 -3.14139 D40 0.00203 -0.00002 0.00006 -0.00123 -0.00117 0.00086 D41 0.00103 0.00005 -0.00006 0.00217 0.00210 0.00314 D42 -3.13679 -0.00001 0.00007 -0.00064 -0.00057 -3.13736 D43 -3.14151 0.00005 -0.00009 0.00249 0.00240 -3.13912 D44 0.00385 -0.00001 0.00004 -0.00032 -0.00028 0.00357 D45 -0.00103 -0.00004 0.00002 -0.00202 -0.00200 -0.00303 D46 -3.13107 -0.00002 0.00006 -0.00053 -0.00047 -3.13154 D47 3.13679 0.00002 -0.00011 0.00079 0.00068 3.13747 D48 0.00675 0.00004 -0.00007 0.00228 0.00221 0.00896 Item Value Threshold Converged? Maximum Force 0.000597 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.032990 0.001800 NO RMS Displacement 0.009648 0.001200 NO Predicted change in Energy=-1.122668D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046231 -0.073027 -0.236181 2 6 0 0.294178 0.058525 1.237784 3 6 0 1.717661 -0.328815 1.717411 4 6 0 2.634347 0.750915 2.295324 5 1 0 3.598022 0.304519 2.552435 6 1 0 2.816724 1.558281 1.584182 7 1 0 2.214082 1.195279 3.197050 8 6 0 -1.086654 -0.751660 -0.687314 9 6 0 -1.327954 -0.910992 -2.048125 10 6 0 -0.439565 -0.385111 -2.978331 11 6 0 0.691804 0.299146 -2.539663 12 6 0 0.932908 0.451909 -1.181500 13 1 0 1.811652 0.994378 -0.853015 14 1 0 1.386746 0.715219 -3.259471 15 1 0 -0.625474 -0.505684 -4.038836 16 1 0 -2.210658 -1.444976 -2.379310 17 1 0 -1.787112 -1.158501 0.033843 18 1 0 1.592748 -1.107253 2.474982 19 1 0 2.220263 -0.807084 0.874033 20 35 0 -0.278448 1.921417 1.825328 21 1 0 -0.441942 -0.535456 1.769200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500452 0.000000 3 C 2.583723 1.551251 0.000000 4 C 3.712916 2.659734 1.529743 0.000000 5 H 4.531461 3.564296 2.152704 1.092724 0.000000 6 H 3.694661 2.955080 2.187880 1.091249 1.766312 7 H 4.253852 2.969337 2.181428 1.089583 1.767561 8 C 1.395525 2.503817 3.718290 4.999971 5.792898 9 C 2.423574 3.790577 4.877906 6.109608 6.848931 10 C 2.802281 4.302420 5.167860 6.208939 6.882373 11 C 2.421014 3.805931 4.423731 5.230169 5.863070 12 C 1.398349 2.532916 3.103071 3.882345 4.589861 13 H 2.153265 2.747724 2.892536 3.263149 3.906931 14 H 3.399793 4.674426 5.095965 5.693288 6.231907 15 H 3.885688 5.385798 6.217391 7.233745 7.870146 16 H 3.401293 4.649526 5.784517 7.081541 7.818159 17 H 2.147630 2.694883 3.975703 5.320664 6.122369 18 H 3.288122 2.139155 1.093381 2.137754 2.453614 19 H 2.549084 2.142755 1.092078 2.149161 2.439450 20 Br 2.886701 2.035552 3.009924 3.174169 4.262636 21 H 2.115114 1.084937 2.170085 3.375665 4.200039 6 7 8 9 10 6 H 0.000000 7 H 1.759628 0.000000 8 C 5.072660 5.456529 0.000000 9 C 6.038983 6.670402 1.391194 0.000000 10 C 5.932682 6.904694 2.408701 1.389629 0.000000 11 C 4.806954 6.002521 2.774582 2.405299 1.393066 12 C 3.524460 4.622305 2.402379 2.778495 2.410993 13 H 2.695939 4.074965 3.387666 3.862104 3.389385 14 H 5.120211 6.526990 3.858164 3.388438 2.150622 15 H 6.908474 7.957035 3.392034 2.149577 1.083408 16 H 7.071308 7.592435 2.146375 1.083508 2.149165 17 H 5.565946 5.617447 1.084541 2.146318 3.389279 18 H 3.065406 2.491805 4.160019 5.387720 5.864334 19 H 2.540674 3.066904 3.657399 4.597787 4.700367 20 Br 3.125718 2.936257 3.756582 4.911989 5.331150 21 H 3.877740 3.476876 2.548894 3.936753 4.749912 11 12 13 14 15 11 C 0.000000 12 C 1.387831 0.000000 13 H 2.140604 1.083681 0.000000 14 H 1.083598 2.143190 2.459574 0.000000 15 H 2.151858 3.392626 4.282432 2.479324 0.000000 16 H 3.389980 3.861985 4.945604 4.287475 2.479738 17 H 3.859106 3.386589 4.286316 4.942683 4.285124 18 H 5.285483 4.029421 3.942123 6.020614 6.907404 19 H 3.900417 2.732683 2.528818 4.483080 5.685538 20 Br 4.756711 3.559192 3.521568 5.484794 6.356073 21 H 4.533017 3.401725 3.780885 5.495072 5.811012 16 17 18 19 20 16 H 0.000000 17 H 2.466733 0.000000 18 H 6.176092 4.169561 0.000000 19 H 5.533915 4.109558 1.745541 0.000000 20 Br 5.722326 3.869286 3.618876 3.820109 0.000000 21 H 4.600622 2.282352 2.228238 2.821780 2.462946 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5924496 0.5684159 0.4957514 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.2868898263 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.90D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.005912 0.008148 -0.001586 Rot= 0.999997 0.001243 -0.000163 0.002079 Ang= 0.28 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82774230 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000428076 0.001457055 -0.000209229 2 6 -0.000324418 -0.001901377 -0.000388231 3 6 -0.000626574 0.000279492 0.001984726 4 6 0.000579345 0.000252725 -0.001395045 5 1 -0.000007146 -0.000018947 -0.000006442 6 1 -0.000010430 -0.000015803 -0.000024927 7 1 -0.000009541 -0.000010325 0.000015751 8 6 0.000001450 0.000000999 -0.000004902 9 6 -0.000005702 -0.000002338 -0.000053326 10 6 -0.000033366 -0.000013234 0.000004285 11 6 0.000024215 -0.000047633 0.000002328 12 6 -0.000005453 0.000018581 0.000049691 13 1 0.000011350 0.000008736 0.000010267 14 1 -0.000007314 0.000003919 0.000007453 15 1 -0.000014381 0.000002262 0.000001118 16 1 -0.000003869 -0.000002255 -0.000011379 17 1 0.000005227 0.000009737 -0.000011081 18 1 0.000006462 -0.000000181 0.000023077 19 1 0.000003858 -0.000000115 0.000011912 20 35 -0.000021038 -0.000007688 -0.000009928 21 1 0.000009248 -0.000013609 0.000003880 ------------------------------------------------------------------- Cartesian Forces: Max 0.001984726 RMS 0.000454103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001359447 RMS 0.000225158 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 20 out of 61 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= -9.99D-06 DEPred=-1.12D-05 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 5.75D-02 DXNew= 1.3526D+00 1.7264D-01 Trust test= 8.90D-01 RLast= 5.75D-02 DXMaxT set to 8.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00196 0.00237 0.01201 0.01615 0.02063 Eigenvalues --- 0.02152 0.02194 0.02232 0.02263 0.02346 Eigenvalues --- 0.02651 0.02846 0.03599 0.04581 0.05075 Eigenvalues --- 0.05411 0.05659 0.08684 0.10180 0.11143 Eigenvalues --- 0.12244 0.13200 0.14473 0.15369 0.15836 Eigenvalues --- 0.15940 0.16014 0.16055 0.16373 0.18010 Eigenvalues --- 0.20907 0.21993 0.22299 0.22857 0.23002 Eigenvalues --- 0.25159 0.29112 0.31574 0.32095 0.33386 Eigenvalues --- 0.33937 0.34479 0.34590 0.34973 0.35160 Eigenvalues --- 0.35441 0.35570 0.35582 0.35631 0.35714 Eigenvalues --- 0.36282 0.42610 0.42711 0.46334 0.47273 Eigenvalues --- 0.483811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.43562104D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86932 0.13068 Iteration 1 RMS(Cart)= 0.00262624 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83544 0.00002 0.00002 -0.00001 0.00001 2.83545 R2 2.63716 0.00004 0.00005 0.00003 0.00008 2.63724 R3 2.64250 -0.00004 -0.00003 -0.00002 -0.00005 2.64245 R4 2.93144 0.00001 0.00015 -0.00030 -0.00015 2.93129 R5 3.84664 -0.00000 -0.00017 0.00038 0.00022 3.84685 R6 2.05023 0.00000 0.00001 0.00001 0.00002 2.05025 R7 2.89080 -0.00006 -0.00015 -0.00002 -0.00016 2.89063 R8 2.06619 0.00002 0.00005 0.00001 0.00005 2.06624 R9 2.06373 -0.00001 -0.00005 0.00002 -0.00003 2.06370 R10 2.06495 -0.00000 -0.00001 0.00001 -0.00001 2.06494 R11 2.06216 0.00000 0.00006 -0.00005 0.00001 2.06217 R12 2.05901 0.00001 0.00002 0.00002 0.00005 2.05906 R13 2.62898 0.00004 0.00001 0.00003 0.00003 2.62901 R14 2.04949 -0.00001 -0.00002 -0.00001 -0.00003 2.04945 R15 2.62602 -0.00004 -0.00002 -0.00002 -0.00004 2.62597 R16 2.04753 0.00001 0.00001 0.00000 0.00002 2.04755 R17 2.63251 0.00003 0.00001 0.00003 0.00003 2.63255 R18 2.04734 0.00000 -0.00000 0.00000 0.00000 2.04735 R19 2.62262 0.00002 0.00004 0.00001 0.00006 2.62268 R20 2.04770 -0.00001 -0.00002 -0.00000 -0.00002 2.04769 R21 2.04786 0.00002 0.00003 0.00002 0.00004 2.04791 A1 2.08788 0.00006 0.00022 0.00009 0.00031 2.08819 A2 2.12515 -0.00006 -0.00018 -0.00008 -0.00026 2.12489 A3 2.07004 -0.00001 -0.00004 -0.00001 -0.00004 2.07000 A4 2.01914 -0.00000 0.00011 0.00025 0.00036 2.01950 A5 1.89367 -0.00051 0.00013 -0.00039 -0.00026 1.89342 A6 1.89763 0.00052 -0.00040 0.00043 0.00002 1.89765 A7 1.97949 -0.00001 0.00037 -0.00028 0.00008 1.97958 A8 1.91183 0.00004 -0.00034 0.00017 -0.00017 1.91166 A9 1.74040 -0.00000 0.00008 -0.00019 -0.00011 1.74029 A10 2.08340 0.00010 0.00022 0.00018 0.00040 2.08380 A11 1.86206 -0.00004 -0.00021 0.00005 -0.00016 1.86190 A12 1.86805 -0.00001 0.00022 -0.00013 0.00009 1.86814 A13 1.88517 0.00046 -0.00061 0.00034 -0.00027 1.88489 A14 1.90189 -0.00053 0.00033 -0.00035 -0.00002 1.90187 A15 1.85029 0.00001 0.00002 -0.00011 -0.00008 1.85020 A16 1.90606 -0.00002 -0.00008 -0.00010 -0.00017 1.90589 A17 1.95645 -0.00003 0.00001 -0.00020 -0.00019 1.95626 A18 1.94913 -0.00000 -0.00010 0.00007 -0.00003 1.94910 A19 1.88409 0.00002 0.00002 0.00011 0.00014 1.88422 A20 1.88813 0.00001 0.00006 0.00000 0.00007 1.88820 A21 1.87764 0.00003 0.00008 0.00012 0.00020 1.87784 A22 2.10913 0.00002 0.00005 0.00005 0.00009 2.10923 A23 2.08492 -0.00001 -0.00003 -0.00003 -0.00006 2.08485 A24 2.08913 -0.00001 -0.00002 -0.00001 -0.00003 2.08910 A25 2.09503 -0.00002 -0.00002 -0.00005 -0.00006 2.09496 A26 2.09062 0.00002 0.00006 0.00003 0.00009 2.09072 A27 2.09753 -0.00000 -0.00004 0.00001 -0.00003 2.09751 A28 2.08782 -0.00000 -0.00001 -0.00000 -0.00001 2.08781 A29 2.09835 -0.00001 -0.00002 -0.00004 -0.00006 2.09830 A30 2.09701 0.00001 0.00003 0.00004 0.00007 2.09708 A31 2.09823 0.00002 0.00003 0.00004 0.00008 2.09831 A32 2.09472 -0.00001 -0.00001 -0.00001 -0.00002 2.09469 A33 2.09024 -0.00002 -0.00002 -0.00004 -0.00006 2.09018 A34 2.10609 -0.00001 -0.00001 -0.00004 -0.00005 2.10604 A35 2.09114 0.00000 -0.00001 0.00005 0.00004 2.09117 A36 2.08589 0.00001 0.00002 -0.00001 0.00001 2.08590 D1 2.27837 0.00032 0.00167 0.00250 0.00417 2.28254 D2 -1.75764 -0.00015 0.00239 0.00196 0.00435 -1.75329 D3 0.11928 -0.00015 0.00236 0.00175 0.00411 0.12339 D4 -0.84721 0.00032 0.00170 0.00240 0.00410 -0.84311 D5 1.39996 -0.00014 0.00241 0.00187 0.00428 1.40424 D6 -3.00630 -0.00014 0.00238 0.00166 0.00404 -3.00226 D7 -3.11981 0.00000 -0.00005 -0.00010 -0.00015 -3.11995 D8 0.02275 0.00001 -0.00003 0.00006 0.00003 0.02278 D9 0.00628 -0.00000 -0.00008 -0.00001 -0.00008 0.00620 D10 -3.13435 0.00000 -0.00006 0.00015 0.00009 -3.13425 D11 3.12409 -0.00001 -0.00011 -0.00008 -0.00019 3.12390 D12 -0.03062 -0.00000 0.00009 0.00004 0.00013 -0.03050 D13 -0.00165 -0.00001 -0.00008 -0.00018 -0.00026 -0.00191 D14 3.12682 -0.00000 0.00012 -0.00006 0.00006 3.12688 D15 1.98967 -0.00136 -0.00000 0.00000 -0.00000 1.98967 D16 -2.15329 -0.00070 -0.00085 0.00062 -0.00023 -2.15352 D17 -0.17856 -0.00071 -0.00082 0.00046 -0.00036 -0.17892 D18 -0.21468 -0.00062 -0.00063 0.00060 -0.00003 -0.21471 D19 1.92553 0.00004 -0.00148 0.00123 -0.00026 1.92528 D20 -2.38292 0.00003 -0.00145 0.00106 -0.00039 -2.38331 D21 -2.14186 -0.00063 -0.00073 0.00089 0.00016 -2.14170 D22 -0.00164 0.00003 -0.00158 0.00151 -0.00006 -0.00171 D23 1.97309 0.00002 -0.00155 0.00135 -0.00019 1.97290 D24 -3.11472 0.00028 0.00075 -0.00101 -0.00026 -3.11497 D25 -1.02760 0.00027 0.00074 -0.00106 -0.00032 -1.02792 D26 1.08090 0.00028 0.00078 -0.00099 -0.00021 1.08070 D27 1.03967 -0.00014 0.00141 -0.00150 -0.00009 1.03958 D28 3.12679 -0.00015 0.00139 -0.00154 -0.00015 3.12664 D29 -1.04789 -0.00014 0.00144 -0.00148 -0.00004 -1.04793 D30 -0.96293 -0.00013 0.00153 -0.00137 0.00016 -0.96277 D31 1.12419 -0.00013 0.00152 -0.00142 0.00010 1.12429 D32 -3.05049 -0.00013 0.00156 -0.00135 0.00021 -3.05028 D33 -0.00623 0.00001 0.00006 0.00014 0.00020 -0.00603 D34 3.13661 0.00000 0.00006 0.00008 0.00014 3.13675 D35 3.13439 0.00000 0.00004 -0.00002 0.00003 3.13442 D36 -0.00596 0.00000 0.00005 -0.00008 -0.00004 -0.00599 D37 0.00145 0.00000 0.00012 -0.00010 0.00002 0.00147 D38 -3.13948 0.00000 0.00015 -0.00008 0.00007 -3.13941 D39 -3.14139 0.00000 0.00011 -0.00003 0.00008 -3.14131 D40 0.00086 0.00000 0.00015 -0.00002 0.00014 0.00100 D41 0.00314 -0.00001 -0.00028 -0.00008 -0.00036 0.00278 D42 -3.13736 0.00000 0.00008 0.00003 0.00011 -3.13726 D43 -3.13912 -0.00001 -0.00031 -0.00010 -0.00041 -3.13953 D44 0.00357 0.00000 0.00004 0.00002 0.00005 0.00362 D45 -0.00303 0.00001 0.00026 0.00022 0.00048 -0.00255 D46 -3.13154 0.00001 0.00006 0.00010 0.00016 -3.13138 D47 3.13747 -0.00000 -0.00009 0.00011 0.00002 3.13749 D48 0.00896 -0.00001 -0.00029 -0.00001 -0.00030 0.00866 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.008801 0.001800 NO RMS Displacement 0.002626 0.001200 NO Predicted change in Energy=-2.200653D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046318 -0.074215 -0.236129 2 6 0 0.294712 0.056685 1.237823 3 6 0 1.718994 -0.327992 1.716960 4 6 0 2.633894 0.752781 2.295527 5 1 0 3.598238 0.307612 2.552245 6 1 0 2.814865 1.560795 1.584753 7 1 0 2.212929 1.195817 3.197609 8 6 0 -1.087933 -0.750418 -0.687609 9 6 0 -1.329568 -0.908823 -2.048488 10 6 0 -0.439968 -0.384617 -2.978447 11 6 0 0.692903 0.296980 -2.539455 12 6 0 0.934117 0.449168 -1.181216 13 1 0 1.814001 0.989721 -0.852546 14 1 0 1.388753 0.711824 -3.259080 15 1 0 -0.626154 -0.504410 -4.038993 16 1 0 -2.213398 -1.440797 -2.379936 17 1 0 -1.789296 -1.155943 0.033385 18 1 0 1.595621 -1.107045 2.474190 19 1 0 2.222416 -0.804977 0.873365 20 35 0 -0.281912 1.918043 1.826712 21 1 0 -0.439972 -0.539162 1.769158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500456 0.000000 3 C 2.583951 1.551169 0.000000 4 C 3.713321 2.659898 1.529657 0.000000 5 H 4.531771 3.564260 2.152498 1.092721 0.000000 6 H 3.695094 2.955313 2.187676 1.091255 1.766403 7 H 4.254143 2.969501 2.181349 1.089607 1.767621 8 C 1.395568 2.504079 3.720112 5.001070 5.794504 9 C 2.423691 3.790822 4.879518 6.110681 6.850527 10 C 2.802344 4.302492 5.168285 6.209436 6.882938 11 C 2.420985 3.805802 4.422728 5.229938 5.862294 12 C 1.398323 2.532712 3.101521 3.881902 4.588715 13 H 2.153284 2.747442 2.889248 3.261706 3.904020 14 H 3.399739 4.674214 5.094238 5.692602 6.230306 15 H 3.885751 5.385871 6.217865 7.234264 7.870786 16 H 3.401437 4.649866 5.786761 7.082935 7.820387 17 H 2.147615 2.695223 3.978445 5.322135 6.124718 18 H 3.288298 2.138980 1.093408 2.137495 2.453125 19 H 2.549587 2.142739 1.092063 2.149062 2.439135 20 Br 2.886544 2.035667 3.010040 3.174830 4.263267 21 H 2.115143 1.084948 2.169897 3.375623 4.199689 6 7 8 9 10 6 H 0.000000 7 H 1.759784 0.000000 8 C 5.073181 5.456962 0.000000 9 C 6.039518 6.670856 1.391212 0.000000 10 C 5.933073 6.905019 2.408653 1.389606 0.000000 11 C 4.807186 6.002690 2.774482 2.405285 1.393084 12 C 3.524700 4.622440 2.402362 2.778592 2.411088 13 H 2.695975 4.074969 3.387699 3.862224 3.389489 14 H 5.120280 6.527047 3.858055 3.388407 2.150618 15 H 6.908849 7.957359 3.391981 2.149523 1.083408 16 H 7.071898 7.592964 2.146454 1.083517 2.149136 17 H 5.566481 5.617908 1.084524 2.146302 3.389212 18 H 3.065131 2.491501 4.162405 5.389865 5.864876 19 H 2.540462 3.066819 3.660331 4.600500 4.701217 20 Br 3.126691 2.936869 3.753953 4.909779 5.330739 21 H 3.877859 3.476853 2.549546 3.937315 4.750119 11 12 13 14 15 11 C 0.000000 12 C 1.387861 0.000000 13 H 2.140657 1.083705 0.000000 14 H 1.083589 2.143176 2.459567 0.000000 15 H 2.151918 3.392734 4.282549 2.479383 0.000000 16 H 3.389970 3.862091 4.945733 4.287442 2.479644 17 H 3.858989 3.386534 4.286315 4.942557 4.285050 18 H 5.284205 4.027577 3.938437 6.018427 6.908039 19 H 3.898854 2.730183 2.523195 4.480266 5.686471 20 Br 4.758311 3.561453 3.526054 5.487382 6.355570 21 H 4.532845 3.401415 3.780371 5.494759 5.811238 16 17 18 19 20 16 H 0.000000 17 H 2.466804 0.000000 18 H 6.179203 4.173438 0.000000 19 H 5.537570 4.113705 1.745496 0.000000 20 Br 5.719120 3.864922 3.618773 3.820388 0.000000 21 H 4.601409 2.283419 2.227824 2.821598 2.462956 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5919630 0.5686736 0.4956052 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.2746905038 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.89D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.001130 -0.002236 0.000184 Rot= 1.000000 -0.000279 0.000025 -0.000437 Ang= -0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82774251 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000465619 0.001446020 -0.000220783 2 6 -0.000384007 -0.001906744 -0.000384371 3 6 -0.000643835 0.000184791 0.002017206 4 6 0.000557814 0.000291961 -0.001412137 5 1 -0.000001790 -0.000002102 -0.000003742 6 1 0.000000993 0.000001256 -0.000001496 7 1 0.000001794 -0.000002627 -0.000002534 8 6 -0.000000591 0.000000084 0.000005630 9 6 -0.000001129 0.000001501 -0.000000270 10 6 0.000005411 0.000003305 0.000001605 11 6 -0.000004289 -0.000002967 -0.000009312 12 6 -0.000003144 0.000000028 0.000011233 13 1 -0.000002722 -0.000001307 -0.000003849 14 1 -0.000000238 -0.000000714 -0.000000046 15 1 -0.000000071 -0.000000257 -0.000000232 16 1 -0.000000129 0.000000069 0.000001208 17 1 -0.000000179 0.000000538 -0.000000703 18 1 0.000003228 -0.000002795 0.000003367 19 1 0.000003125 -0.000004323 0.000004579 20 35 0.000004455 -0.000004061 -0.000002069 21 1 -0.000000316 -0.000001657 -0.000003283 ------------------------------------------------------------------- Cartesian Forces: Max 0.002017206 RMS 0.000457673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001368419 RMS 0.000225686 Search for a local minimum. Step number 4 out of a maximum of 115 on scan point 20 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.05D-07 DEPred=-2.20D-07 R= 9.31D-01 Trust test= 9.31D-01 RLast= 1.04D-02 DXMaxT set to 8.04D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00212 0.00243 0.01224 0.01628 0.02064 Eigenvalues --- 0.02152 0.02193 0.02234 0.02261 0.02349 Eigenvalues --- 0.02639 0.02845 0.03597 0.04573 0.05067 Eigenvalues --- 0.05399 0.05660 0.08668 0.10183 0.11141 Eigenvalues --- 0.12246 0.13203 0.14417 0.15379 0.15800 Eigenvalues --- 0.15935 0.16002 0.16032 0.16346 0.17980 Eigenvalues --- 0.20814 0.21877 0.22133 0.22858 0.23325 Eigenvalues --- 0.25174 0.29082 0.31548 0.32065 0.33246 Eigenvalues --- 0.33933 0.34449 0.34590 0.34969 0.35167 Eigenvalues --- 0.35438 0.35566 0.35580 0.35626 0.35713 Eigenvalues --- 0.36203 0.42609 0.42720 0.46343 0.47258 Eigenvalues --- 0.483201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-8.84837895D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.80034 0.17715 0.02252 Iteration 1 RMS(Cart)= 0.00031417 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83545 0.00001 0.00000 0.00004 0.00004 2.83549 R2 2.63724 -0.00000 -0.00001 0.00001 0.00000 2.63724 R3 2.64245 -0.00000 0.00001 -0.00002 -0.00002 2.64243 R4 2.93129 -0.00000 0.00006 -0.00006 -0.00001 2.93128 R5 3.84685 -0.00001 -0.00007 -0.00001 -0.00008 3.84677 R6 2.05025 -0.00000 -0.00000 0.00000 0.00000 2.05025 R7 2.89063 0.00000 0.00001 -0.00001 0.00000 2.89063 R8 2.06624 0.00000 -0.00000 0.00002 0.00001 2.06626 R9 2.06370 -0.00000 -0.00000 0.00000 0.00000 2.06370 R10 2.06494 -0.00000 -0.00000 -0.00000 -0.00001 2.06494 R11 2.06217 0.00000 0.00001 -0.00000 0.00001 2.06218 R12 2.05906 -0.00000 -0.00000 -0.00000 -0.00001 2.05905 R13 2.62901 0.00000 -0.00001 0.00001 0.00000 2.62901 R14 2.04945 -0.00000 0.00000 -0.00001 -0.00000 2.04945 R15 2.62597 0.00000 0.00000 -0.00000 0.00000 2.62597 R16 2.04755 -0.00000 -0.00000 0.00000 0.00000 2.04755 R17 2.63255 -0.00001 -0.00001 -0.00001 -0.00001 2.63254 R18 2.04735 0.00000 -0.00000 0.00000 0.00000 2.04735 R19 2.62268 0.00001 -0.00000 0.00002 0.00002 2.62269 R20 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R21 2.04791 -0.00000 -0.00000 -0.00000 -0.00001 2.04790 A1 2.08819 -0.00001 -0.00002 -0.00002 -0.00004 2.08815 A2 2.12489 0.00001 0.00002 0.00002 0.00004 2.12493 A3 2.07000 -0.00000 0.00000 -0.00000 0.00000 2.07000 A4 2.01950 -0.00000 -0.00005 0.00005 0.00000 2.01951 A5 1.89342 -0.00049 0.00007 -0.00005 0.00003 1.89345 A6 1.89765 0.00052 -0.00007 0.00002 -0.00006 1.89760 A7 1.97958 -0.00004 0.00005 -0.00006 -0.00001 1.97957 A8 1.91166 0.00005 -0.00002 0.00001 -0.00001 1.91164 A9 1.74029 0.00000 0.00004 0.00002 0.00005 1.74034 A10 2.08380 0.00000 -0.00004 0.00006 0.00001 2.08381 A11 1.86190 -0.00001 -0.00000 0.00003 0.00002 1.86192 A12 1.86814 0.00002 0.00002 0.00001 0.00004 1.86817 A13 1.88489 0.00050 -0.00005 0.00001 -0.00004 1.88485 A14 1.90187 -0.00050 0.00006 -0.00007 -0.00000 1.90187 A15 1.85020 -0.00000 0.00002 -0.00005 -0.00003 1.85017 A16 1.90589 -0.00000 0.00002 -0.00005 -0.00003 1.90586 A17 1.95626 0.00000 0.00004 -0.00003 0.00001 1.95627 A18 1.94910 0.00000 -0.00001 0.00001 -0.00000 1.94910 A19 1.88422 0.00000 -0.00002 0.00002 -0.00001 1.88422 A20 1.88820 0.00000 -0.00000 0.00002 0.00001 1.88822 A21 1.87784 0.00000 -0.00003 0.00004 0.00001 1.87786 A22 2.10923 -0.00000 -0.00001 0.00001 -0.00000 2.10923 A23 2.08485 0.00000 0.00001 0.00000 0.00001 2.08486 A24 2.08910 -0.00000 0.00000 -0.00001 -0.00001 2.08909 A25 2.09496 0.00000 0.00001 -0.00001 0.00000 2.09496 A26 2.09072 -0.00000 -0.00001 0.00000 -0.00001 2.09071 A27 2.09751 0.00000 -0.00000 0.00001 0.00000 2.09751 A28 2.08781 -0.00000 0.00000 -0.00000 -0.00000 2.08781 A29 2.09830 0.00000 0.00001 -0.00001 0.00000 2.09830 A30 2.09708 -0.00000 -0.00001 0.00001 0.00000 2.09708 A31 2.09831 -0.00000 -0.00001 0.00001 0.00000 2.09831 A32 2.09469 0.00000 0.00000 -0.00000 0.00000 2.09469 A33 2.09018 0.00000 0.00001 -0.00001 -0.00000 2.09018 A34 2.10604 0.00000 0.00001 -0.00001 0.00000 2.10604 A35 2.09117 0.00000 -0.00001 0.00002 0.00001 2.09118 A36 2.08590 -0.00000 0.00000 -0.00001 -0.00001 2.08589 D1 2.28254 0.00033 -0.00054 0.00006 -0.00048 2.28206 D2 -1.75329 -0.00017 -0.00046 -0.00001 -0.00047 -1.75376 D3 0.12339 -0.00016 -0.00041 -0.00001 -0.00042 0.12297 D4 -0.84311 0.00032 -0.00053 0.00003 -0.00050 -0.84361 D5 1.40424 -0.00017 -0.00044 -0.00004 -0.00048 1.40376 D6 -3.00226 -0.00016 -0.00040 -0.00004 -0.00043 -3.00270 D7 -3.11995 -0.00000 0.00002 -0.00004 -0.00001 -3.11997 D8 0.02278 -0.00000 -0.00001 0.00000 -0.00001 0.02277 D9 0.00620 0.00000 0.00000 -0.00000 -0.00000 0.00620 D10 -3.13425 0.00000 -0.00003 0.00003 0.00000 -3.13425 D11 3.12390 0.00000 0.00002 -0.00002 0.00000 3.12390 D12 -0.03050 0.00000 -0.00001 0.00000 -0.00001 -0.03050 D13 -0.00191 -0.00000 0.00004 -0.00005 -0.00001 -0.00192 D14 3.12688 -0.00000 0.00001 -0.00003 -0.00002 3.12686 D15 1.98967 -0.00137 0.00000 0.00000 0.00000 1.98967 D16 -2.15352 -0.00070 -0.00010 0.00007 -0.00003 -2.15355 D17 -0.17892 -0.00070 -0.00007 0.00003 -0.00004 -0.17896 D18 -0.21471 -0.00063 -0.00010 0.00007 -0.00004 -0.21475 D19 1.92528 0.00004 -0.00020 0.00014 -0.00006 1.92522 D20 -2.38331 0.00004 -0.00017 0.00010 -0.00007 -2.38338 D21 -2.14170 -0.00064 -0.00016 0.00007 -0.00009 -2.14178 D22 -0.00171 0.00003 -0.00026 0.00015 -0.00011 -0.00182 D23 1.97290 0.00003 -0.00023 0.00011 -0.00012 1.97277 D24 -3.11497 0.00028 0.00018 0.00012 0.00030 -3.11467 D25 -1.02792 0.00028 0.00019 0.00008 0.00027 -1.02764 D26 1.08070 0.00028 0.00018 0.00012 0.00030 1.08100 D27 1.03958 -0.00014 0.00026 0.00003 0.00029 1.03988 D28 3.12664 -0.00014 0.00027 -0.00000 0.00027 3.12691 D29 -1.04793 -0.00014 0.00026 0.00004 0.00029 -1.04764 D30 -0.96277 -0.00014 0.00023 0.00012 0.00035 -0.96241 D31 1.12429 -0.00014 0.00024 0.00009 0.00033 1.12462 D32 -3.05028 -0.00014 0.00023 0.00013 0.00035 -3.04993 D33 -0.00603 -0.00000 -0.00003 0.00004 0.00001 -0.00602 D34 3.13675 -0.00000 -0.00002 0.00001 -0.00001 3.13674 D35 3.13442 -0.00000 0.00000 0.00000 0.00000 3.13442 D36 -0.00599 -0.00000 0.00002 -0.00003 -0.00001 -0.00601 D37 0.00147 -0.00000 0.00002 -0.00002 0.00000 0.00147 D38 -3.13941 -0.00000 0.00001 -0.00001 0.00001 -3.13941 D39 -3.14131 0.00000 0.00000 0.00001 0.00001 -3.14129 D40 0.00100 0.00000 -0.00000 0.00002 0.00002 0.00102 D41 0.00278 0.00000 0.00002 -0.00004 -0.00001 0.00276 D42 -3.13726 0.00000 -0.00001 0.00002 0.00002 -3.13724 D43 -3.13953 0.00000 0.00003 -0.00005 -0.00002 -3.13955 D44 0.00362 0.00000 -0.00000 0.00001 0.00001 0.00363 D45 -0.00255 0.00000 -0.00005 0.00007 0.00002 -0.00253 D46 -3.13138 0.00000 -0.00002 0.00005 0.00003 -3.13135 D47 3.13749 -0.00000 -0.00002 0.00001 -0.00001 3.13748 D48 0.00866 0.00000 0.00001 -0.00001 -0.00000 0.00866 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001070 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy=-4.962415D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5005 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3956 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3983 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5512 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0357 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0849 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5297 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0934 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0921 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0913 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0896 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3912 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3896 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3931 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3879 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0837 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.6443 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.7473 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.6022 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.709 -DE/DX = 0.0 ! ! A5 A(1,2,20) 108.4848 -DE/DX = -0.0005 ! ! A6 A(1,2,21) 108.7276 -DE/DX = 0.0005 ! ! A7 A(3,2,20) 113.4213 -DE/DX = 0.0 ! ! A8 A(3,2,21) 109.53 -DE/DX = 0.0001 ! ! A9 A(20,2,21) 99.7112 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.3929 -DE/DX = 0.0 ! ! A11 A(2,3,18) 106.6789 -DE/DX = 0.0 ! ! A12 A(2,3,19) 107.0365 -DE/DX = 0.0 ! ! A13 A(4,3,18) 107.9965 -DE/DX = 0.0005 ! ! A14 A(4,3,19) 108.9693 -DE/DX = -0.0005 ! ! A15 A(18,3,19) 106.0088 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.1994 -DE/DX = 0.0 ! ! A17 A(3,4,6) 112.0855 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.6752 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.958 -DE/DX = 0.0 ! ! A20 A(5,4,7) 108.186 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.5924 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.8499 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.4534 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.6967 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.0324 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7892 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.1784 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.6226 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2235 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1539 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.2243 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0171 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.7585 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6674 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.8155 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.5131 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 130.7799 -DE/DX = 0.0003 ! ! D2 D(8,1,2,20) -100.4563 -DE/DX = -0.0002 ! ! D3 D(8,1,2,21) 7.0695 -DE/DX = -0.0002 ! ! D4 D(12,1,2,3) -48.3066 -DE/DX = 0.0003 ! ! D5 D(12,1,2,20) 80.4572 -DE/DX = -0.0002 ! ! D6 D(12,1,2,21) -172.017 -DE/DX = -0.0002 ! ! D7 D(2,1,8,9) -178.7602 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.3054 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.355 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.5794 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 178.9862 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -1.7473 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.1095 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 179.157 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 113.9999 -DE/DX = -0.0014 ! ! D16 D(1,2,3,18) -123.3876 -DE/DX = -0.0007 ! ! D17 D(1,2,3,19) -10.2514 -DE/DX = -0.0007 ! ! D18 D(20,2,3,4) -12.3022 -DE/DX = -0.0006 ! ! D19 D(20,2,3,18) 110.3103 -DE/DX = 0.0 ! ! D20 D(20,2,3,19) -136.5534 -DE/DX = 0.0 ! ! D21 D(21,2,3,4) -122.7102 -DE/DX = -0.0006 ! ! D22 D(21,2,3,18) -0.0977 -DE/DX = 0.0 ! ! D23 D(21,2,3,19) 113.0386 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -178.4747 -DE/DX = 0.0003 ! ! D25 D(2,3,4,6) -58.8954 -DE/DX = 0.0003 ! ! D26 D(2,3,4,7) 61.9195 -DE/DX = 0.0003 ! ! D27 D(18,3,4,5) 59.5638 -DE/DX = -0.0001 ! ! D28 D(18,3,4,6) 179.1432 -DE/DX = -0.0001 ! ! D29 D(18,3,4,7) -60.042 -DE/DX = -0.0001 ! ! D30 D(19,3,4,5) -55.1625 -DE/DX = -0.0001 ! ! D31 D(19,3,4,6) 64.4169 -DE/DX = -0.0001 ! ! D32 D(19,3,4,7) -174.7683 -DE/DX = -0.0001 ! ! D33 D(1,8,9,10) -0.3453 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.7223 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.589 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.3434 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 0.0841 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.875 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) -179.9837 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) 0.0571 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.1591 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.7516 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) -179.8817 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.2076 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) -0.1459 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -179.4146 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.7651 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.4963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01787116 RMS(Int)= 0.00823935 Iteration 2 RMS(Cart)= 0.00020273 RMS(Int)= 0.00823839 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00823839 Iteration 1 RMS(Cart)= 0.01158035 RMS(Int)= 0.00535422 Iteration 2 RMS(Cart)= 0.00751288 RMS(Int)= 0.00593219 Iteration 3 RMS(Cart)= 0.00487717 RMS(Int)= 0.00681355 Iteration 4 RMS(Cart)= 0.00316762 RMS(Int)= 0.00752866 Iteration 5 RMS(Cart)= 0.00205798 RMS(Int)= 0.00803716 Iteration 6 RMS(Cart)= 0.00133735 RMS(Int)= 0.00838264 Iteration 7 RMS(Cart)= 0.00086919 RMS(Int)= 0.00861273 Iteration 8 RMS(Cart)= 0.00056497 RMS(Int)= 0.00876445 Iteration 9 RMS(Cart)= 0.00036726 RMS(Int)= 0.00886394 Iteration 10 RMS(Cart)= 0.00023874 RMS(Int)= 0.00892896 Iteration 11 RMS(Cart)= 0.00015520 RMS(Int)= 0.00897138 Iteration 12 RMS(Cart)= 0.00010090 RMS(Int)= 0.00899901 Iteration 13 RMS(Cart)= 0.00006559 RMS(Int)= 0.00901700 Iteration 14 RMS(Cart)= 0.00004264 RMS(Int)= 0.00902871 Iteration 15 RMS(Cart)= 0.00002772 RMS(Int)= 0.00903632 Iteration 16 RMS(Cart)= 0.00001802 RMS(Int)= 0.00904128 Iteration 17 RMS(Cart)= 0.00001172 RMS(Int)= 0.00904450 Iteration 18 RMS(Cart)= 0.00000762 RMS(Int)= 0.00904659 Iteration 19 RMS(Cart)= 0.00000495 RMS(Int)= 0.00904795 Iteration 20 RMS(Cart)= 0.00000322 RMS(Int)= 0.00904884 Iteration 21 RMS(Cart)= 0.00000209 RMS(Int)= 0.00904941 Iteration 22 RMS(Cart)= 0.00000136 RMS(Int)= 0.00904979 Iteration 23 RMS(Cart)= 0.00000088 RMS(Int)= 0.00905003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055158 -0.055109 -0.257846 2 6 0 0.319126 0.100051 1.211085 3 6 0 1.738601 -0.305621 1.687193 4 6 0 2.629822 0.738313 2.363064 5 1 0 3.586645 0.279351 2.623639 6 1 0 2.831644 1.589859 1.710763 7 1 0 2.177305 1.123132 3.276729 8 6 0 -1.081697 -0.742032 -0.686064 9 6 0 -1.337636 -0.922879 -2.041546 10 6 0 -0.459977 -0.410742 -2.989433 11 6 0 0.675340 0.281359 -2.573771 12 6 0 0.930843 0.455962 -1.220819 13 1 0 1.812446 1.004501 -0.910457 14 1 0 1.361911 0.686900 -3.307496 15 1 0 -0.657325 -0.548014 -4.045854 16 1 0 -2.223252 -1.462889 -2.354786 17 1 0 -1.773806 -1.138243 0.048935 18 1 0 1.607929 -1.105481 2.421222 19 1 0 2.243286 -0.760326 0.832093 20 35 0 -0.258711 1.943858 1.851800 21 1 0 -0.418091 -0.510922 1.721375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500503 0.000000 3 C 2.584553 1.551179 0.000000 4 C 3.758668 2.659652 1.529992 0.000000 5 H 4.570144 3.564286 2.152763 1.092729 0.000000 6 H 3.780240 2.963436 2.188183 1.091494 1.766578 7 H 4.287771 2.960812 2.181839 1.089789 1.767691 8 C 1.395590 2.504113 3.711722 5.026328 5.812983 9 C 2.423734 3.790891 4.873165 6.156368 6.888965 10 C 2.802394 4.302588 5.168717 6.286208 6.953988 11 C 2.421022 3.805903 4.430676 5.329273 5.957245 12 C 1.398333 2.532790 3.112719 3.976238 4.675931 13 H 2.153308 2.747539 2.910268 3.384509 4.020380 14 H 3.399787 4.674331 5.106263 5.810809 6.347747 15 H 3.885820 5.385987 6.218283 7.316707 7.948455 16 H 3.401493 4.649935 5.776949 7.117283 7.846974 17 H 2.147651 2.695242 3.964108 5.316822 6.113355 18 H 3.269830 2.139802 1.093458 2.108845 2.423644 19 H 2.544249 2.141559 1.092090 2.176971 2.468841 20 Br 2.923181 2.035691 3.012724 3.171490 4.260643 21 H 2.085436 1.084976 2.166711 3.355909 4.180493 6 7 8 9 10 6 H 0.000000 7 H 1.760183 0.000000 8 C 5.147498 5.459272 0.000000 9 C 6.146265 6.695149 1.391238 0.000000 10 C 6.076926 6.969420 2.408692 1.389626 0.000000 11 C 4.971826 6.098593 2.774518 2.405312 1.393099 12 C 3.673274 4.714523 2.402388 2.778631 2.411131 13 H 2.872665 4.204726 3.387741 3.862275 3.389537 14 H 5.306447 6.648849 3.858105 3.388447 2.150642 15 H 7.062722 8.027956 3.392039 2.149558 1.083427 16 H 7.169374 7.600418 2.146489 1.083534 2.149169 17 H 5.604854 5.580659 1.084538 2.146331 3.389260 18 H 3.044189 2.454139 4.125701 5.350326 5.833874 19 H 2.577129 3.086748 3.655222 4.594260 4.694028 20 Br 3.113760 2.939079 3.785771 4.953827 5.387225 21 H 3.869648 3.438799 2.507897 3.895490 4.712060 11 12 13 14 15 11 C 0.000000 12 C 1.387893 0.000000 13 H 2.140691 1.083717 0.000000 14 H 1.083603 2.143216 2.459604 0.000000 15 H 2.151948 3.392796 4.282614 2.479415 0.000000 16 H 3.390013 3.862147 4.945801 4.287498 2.479685 17 H 3.859038 3.386575 4.286372 4.942621 4.285114 18 H 5.267163 4.020077 3.948916 6.007609 6.874970 19 H 3.891461 2.723290 2.517283 4.472972 5.679171 20 Br 4.818925 3.615226 3.578009 5.551999 6.414877 21 H 4.502398 3.378016 3.768069 5.467425 5.772308 16 17 18 19 20 16 H 0.000000 17 H 2.466834 0.000000 18 H 6.133183 4.130975 0.000000 19 H 5.531704 4.110133 1.745893 0.000000 20 Br 5.758534 3.878812 3.620367 3.822617 0.000000 21 H 4.558501 2.242443 2.224420 2.817083 2.463404 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6065278 0.5575862 0.4868961 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 743.7085868341 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.98D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.008405 0.019720 0.011296 Rot= 0.999996 0.000921 -0.001565 0.002063 Ang= 0.31 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82675826 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002012289 0.005563921 -0.001090241 2 6 -0.003690290 -0.007399593 0.000992574 3 6 -0.001957653 -0.000240905 0.006266243 4 6 0.002280987 0.001595030 -0.005190812 5 1 0.000006189 -0.000015509 0.000009002 6 1 0.000304106 0.000233025 0.000300906 7 1 -0.000280233 -0.000447824 -0.000323155 8 6 -0.000058802 0.000123299 -0.000062407 9 6 0.000019750 -0.000109211 0.000117110 10 6 0.000113872 0.000074452 0.000075011 11 6 0.000149030 -0.000009625 -0.000200148 12 6 -0.000325345 0.000157219 -0.000285822 13 1 0.000057804 0.000046194 0.000130377 14 1 -0.000016725 -0.000016657 -0.000034724 15 1 -0.000002908 0.000003675 0.000012429 16 1 0.000018007 0.000001914 0.000017940 17 1 -0.000046029 0.000022348 0.000001082 18 1 -0.001708805 -0.002075942 -0.001883434 19 1 0.002212553 0.002188048 0.000879852 20 35 0.000458523 -0.000903347 -0.002772760 21 1 0.000453680 0.001209488 0.003040977 ------------------------------------------------------------------- Cartesian Forces: Max 0.007399593 RMS 0.001890919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005187148 RMS 0.001134769 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 21 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00212 0.00242 0.01228 0.01628 0.02063 Eigenvalues --- 0.02151 0.02193 0.02234 0.02261 0.02348 Eigenvalues --- 0.02638 0.02844 0.03585 0.04626 0.05002 Eigenvalues --- 0.05398 0.05659 0.08646 0.10127 0.11157 Eigenvalues --- 0.12260 0.13209 0.14413 0.15374 0.15794 Eigenvalues --- 0.15935 0.16001 0.16031 0.16342 0.18078 Eigenvalues --- 0.20823 0.21880 0.22134 0.22855 0.23314 Eigenvalues --- 0.25245 0.29080 0.31554 0.32051 0.33229 Eigenvalues --- 0.33933 0.34452 0.34590 0.34971 0.35167 Eigenvalues --- 0.35438 0.35565 0.35580 0.35625 0.35708 Eigenvalues --- 0.36204 0.42612 0.42721 0.46343 0.47259 Eigenvalues --- 0.483211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.34928845D-03 EMin= 2.12209008D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02638147 RMS(Int)= 0.00070745 Iteration 2 RMS(Cart)= 0.00076273 RMS(Int)= 0.00017484 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00017484 Iteration 1 RMS(Cart)= 0.00000733 RMS(Int)= 0.00000338 Iteration 2 RMS(Cart)= 0.00000476 RMS(Int)= 0.00000374 Iteration 3 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000430 Iteration 4 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000475 Iteration 5 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000507 Iteration 6 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83554 0.00035 0.00000 -0.00004 -0.00004 2.83550 R2 2.63728 -0.00006 0.00000 -0.00005 -0.00005 2.63723 R3 2.64247 0.00018 0.00000 -0.00008 -0.00008 2.64239 R4 2.93130 0.00048 0.00000 0.00260 0.00260 2.93390 R5 3.84690 -0.00182 0.00000 0.00298 0.00298 3.84988 R6 2.05031 0.00044 0.00000 -0.00032 -0.00032 2.04999 R7 2.89127 -0.00002 0.00000 -0.00113 -0.00113 2.89014 R8 2.06634 0.00046 0.00000 0.00024 0.00024 2.06658 R9 2.06375 -0.00058 0.00000 -0.00093 -0.00093 2.06282 R10 2.06496 0.00001 0.00000 0.00003 0.00003 2.06499 R11 2.06262 0.00006 0.00000 -0.00113 -0.00113 2.06150 R12 2.05940 -0.00031 0.00000 0.00024 0.00024 2.05965 R13 2.62906 -0.00008 0.00000 0.00014 0.00014 2.62920 R14 2.04948 0.00002 0.00000 -0.00007 -0.00007 2.04941 R15 2.62601 0.00011 0.00000 -0.00022 -0.00022 2.62579 R16 2.04758 -0.00002 0.00000 -0.00001 -0.00001 2.04757 R17 2.63258 -0.00009 0.00000 0.00018 0.00018 2.63276 R18 2.04738 -0.00001 0.00000 -0.00004 -0.00004 2.04734 R19 2.62274 0.00005 0.00000 -0.00020 -0.00020 2.62254 R20 2.04771 0.00001 0.00000 -0.00005 -0.00005 2.04766 R21 2.04793 0.00011 0.00000 0.00020 0.00020 2.04812 A1 2.08815 0.00002 0.00000 0.00064 0.00064 2.08879 A2 2.12493 0.00004 0.00000 -0.00061 -0.00061 2.12432 A3 2.07000 -0.00006 0.00000 -0.00001 -0.00001 2.06999 A4 2.02019 -0.00052 0.00000 -0.00287 -0.00345 2.01673 A5 1.93033 -0.00403 0.00000 -0.04263 -0.04273 1.88760 A6 1.85737 0.00385 0.00000 0.04251 0.04246 1.89983 A7 1.98234 0.00207 0.00000 0.00042 -0.00026 1.98208 A8 1.90727 -0.00102 0.00000 0.00897 0.00853 1.91580 A9 1.74075 -0.00000 0.00000 -0.00067 -0.00013 1.74062 A10 2.08310 0.00027 0.00000 0.00256 0.00225 2.08535 A11 1.86292 -0.00196 0.00000 -0.00505 -0.00546 1.85746 A12 1.86654 0.00198 0.00000 0.00775 0.00742 1.87396 A13 1.84645 0.00350 0.00000 0.03900 0.03906 1.88552 A14 1.93991 -0.00369 0.00000 -0.04080 -0.04065 1.89926 A15 1.85071 -0.00010 0.00000 -0.00227 -0.00184 1.84888 A16 1.90584 -0.00001 0.00000 -0.00119 -0.00119 1.90465 A17 1.95630 0.00088 0.00000 -0.00253 -0.00253 1.95377 A18 1.94918 -0.00093 0.00000 0.00208 0.00208 1.95125 A19 1.88418 -0.00027 0.00000 0.00157 0.00157 1.88576 A20 1.88807 0.00028 0.00000 -0.00027 -0.00027 1.88780 A21 1.87793 0.00004 0.00000 0.00042 0.00042 1.87835 A22 2.10923 -0.00004 0.00000 0.00008 0.00008 2.10931 A23 2.08486 0.00004 0.00000 -0.00000 -0.00000 2.08486 A24 2.08909 -0.00000 0.00000 -0.00008 -0.00008 2.08901 A25 2.09496 0.00006 0.00000 -0.00011 -0.00011 2.09485 A26 2.09071 -0.00004 0.00000 0.00007 0.00007 2.09079 A27 2.09751 -0.00002 0.00000 0.00004 0.00004 2.09755 A28 2.08780 0.00008 0.00000 -0.00001 -0.00001 2.08780 A29 2.09830 -0.00004 0.00000 -0.00002 -0.00002 2.09828 A30 2.09708 -0.00004 0.00000 0.00002 0.00002 2.09710 A31 2.09831 -0.00018 0.00000 0.00009 0.00009 2.09840 A32 2.09469 0.00005 0.00000 -0.00001 -0.00001 2.09468 A33 2.09018 0.00013 0.00000 -0.00007 -0.00007 2.09011 A34 2.10604 0.00014 0.00000 -0.00005 -0.00005 2.10600 A35 2.09118 -0.00018 0.00000 -0.00007 -0.00007 2.09111 A36 2.08589 0.00004 0.00000 0.00011 0.00011 2.08600 D1 2.25705 0.00083 0.00000 0.01676 0.01664 2.27369 D2 -1.74018 -0.00055 0.00000 -0.02641 -0.02589 -1.76607 D3 0.13441 -0.00040 0.00000 -0.02470 -0.02510 0.10931 D4 -0.86861 0.00080 0.00000 0.01478 0.01466 -0.85396 D5 1.41734 -0.00058 0.00000 -0.02840 -0.02787 1.38947 D6 -2.99126 -0.00043 0.00000 -0.02668 -0.02708 -3.01834 D7 -3.11997 0.00007 0.00000 -0.00188 -0.00188 -3.12184 D8 0.02277 0.00002 0.00000 -0.00151 -0.00151 0.02126 D9 0.00620 0.00010 0.00000 0.00004 0.00004 0.00623 D10 -3.13425 0.00005 0.00000 0.00040 0.00040 -3.13384 D11 3.12390 -0.00006 0.00000 0.00234 0.00234 3.12624 D12 -0.03050 -0.00001 0.00000 0.00114 0.00114 -0.02937 D13 -0.00192 -0.00009 0.00000 0.00038 0.00038 -0.00155 D14 3.12686 -0.00004 0.00000 -0.00083 -0.00083 3.12603 D15 2.09439 -0.00519 0.00000 0.00000 0.00000 2.09439 D16 -2.09992 -0.00197 0.00000 0.04932 0.04925 -2.05067 D17 -0.12499 -0.00208 0.00000 0.04794 0.04800 -0.07699 D18 -0.16664 -0.00081 0.00000 0.06504 0.06509 -0.10155 D19 1.92224 0.00241 0.00000 0.11435 0.11434 2.03657 D20 -2.38602 0.00230 0.00000 0.11298 0.11309 -2.27294 D21 -2.09306 -0.00130 0.00000 0.06028 0.06028 -2.03278 D22 -0.00418 0.00192 0.00000 0.10960 0.10953 0.10534 D23 1.97074 0.00181 0.00000 0.10822 0.10828 2.07902 D24 -3.13597 0.00015 0.00000 0.00771 0.00771 -3.12826 D25 -1.04897 0.00036 0.00000 0.00729 0.00730 -1.04168 D26 1.05984 0.00038 0.00000 0.00752 0.00753 1.06737 D27 1.04999 -0.00029 0.00000 -0.01907 -0.01933 1.03066 D28 3.13699 -0.00008 0.00000 -0.01948 -0.01974 3.11725 D29 -1.03738 -0.00006 0.00000 -0.01925 -0.01951 -1.05689 D30 -0.95125 -0.00032 0.00000 -0.01811 -0.01786 -0.96911 D31 1.13575 -0.00010 0.00000 -0.01853 -0.01828 1.11748 D32 -3.03862 -0.00008 0.00000 -0.01830 -0.01804 -3.05666 D33 -0.00602 -0.00005 0.00000 -0.00030 -0.00030 -0.00632 D34 3.13674 -0.00004 0.00000 -0.00008 -0.00008 3.13666 D35 3.13442 -0.00000 0.00000 -0.00067 -0.00067 3.13376 D36 -0.00601 0.00001 0.00000 -0.00044 -0.00044 -0.00645 D37 0.00147 -0.00001 0.00000 0.00015 0.00015 0.00162 D38 -3.13941 0.00001 0.00000 0.00042 0.00042 -3.13898 D39 -3.14129 -0.00002 0.00000 -0.00008 -0.00008 -3.14137 D40 0.00102 -0.00000 0.00000 0.00020 0.00020 0.00121 D41 0.00276 0.00001 0.00000 0.00026 0.00026 0.00303 D42 -3.13724 0.00001 0.00000 0.00070 0.00070 -3.13654 D43 -3.13955 -0.00000 0.00000 -0.00001 -0.00001 -3.13956 D44 0.00363 -0.00000 0.00000 0.00042 0.00042 0.00406 D45 -0.00253 0.00004 0.00000 -0.00053 -0.00053 -0.00306 D46 -3.13135 -0.00002 0.00000 0.00067 0.00067 -3.13067 D47 3.13748 0.00004 0.00000 -0.00096 -0.00096 3.13652 D48 0.00866 -0.00002 0.00000 0.00024 0.00024 0.00890 Item Value Threshold Converged? Maximum Force 0.002262 0.000450 NO RMS Force 0.000749 0.000300 NO Maximum Displacement 0.150356 0.001800 NO RMS Displacement 0.026398 0.001200 NO Predicted change in Energy=-7.253740D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051866 -0.066428 -0.251315 2 6 0 0.313548 0.083732 1.218524 3 6 0 1.740293 -0.308970 1.688214 4 6 0 2.623560 0.737973 2.368508 5 1 0 3.588134 0.287326 2.614688 6 1 0 2.807261 1.597963 1.722962 7 1 0 2.175877 1.107503 3.290977 8 6 0 -1.086742 -0.747284 -0.684452 9 6 0 -1.341239 -0.921159 -2.041192 10 6 0 -0.460437 -0.407652 -2.985240 11 6 0 0.676667 0.278653 -2.564560 12 6 0 0.930897 0.445829 -1.210539 13 1 0 1.813629 0.990481 -0.896202 14 1 0 1.365402 0.685812 -3.295315 15 1 0 -0.656750 -0.539094 -4.042572 16 1 0 -2.228249 -1.456603 -2.358279 17 1 0 -1.781623 -1.143988 0.047610 18 1 0 1.618555 -1.148906 2.377863 19 1 0 2.270614 -0.707483 0.821306 20 35 0 -0.237103 1.965392 1.772235 21 1 0 -0.424601 -0.492071 1.766605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500484 0.000000 3 C 2.582903 1.552554 0.000000 4 C 3.758210 2.662076 1.529395 0.000000 5 H 4.565557 3.565619 2.151381 1.092745 0.000000 6 H 3.776264 2.960736 2.185410 1.090897 1.767118 7 H 4.293875 2.968406 2.182882 1.089918 1.767634 8 C 1.395564 2.504539 3.716691 5.029203 5.814569 9 C 2.423833 3.791289 4.876380 6.157743 6.887407 10 C 2.802362 4.302574 5.166635 6.283796 6.945006 11 C 2.420859 3.805466 4.422972 5.323205 5.941491 12 C 1.398290 2.532308 3.102839 3.969890 4.660299 13 H 2.153310 2.746726 2.893640 3.373140 3.996203 14 H 3.399585 4.673718 5.095654 5.802117 6.326726 15 H 3.885766 5.385956 6.216163 7.313909 7.938584 16 H 3.401589 4.650471 5.782775 7.120303 7.848694 17 H 2.147596 2.695937 3.974006 5.322967 6.121506 18 H 3.246360 2.136939 1.093585 2.137857 2.449100 19 H 2.546431 2.148002 1.091597 2.146567 2.437565 20 Br 2.882108 2.037266 3.014942 3.169462 4.261229 21 H 2.116647 1.084807 2.174037 3.341643 4.174776 6 7 8 9 10 6 H 0.000000 7 H 1.760076 0.000000 8 C 5.143839 5.467078 0.000000 9 C 6.142058 6.702059 1.391310 0.000000 10 C 6.071861 6.974004 2.408575 1.389507 0.000000 11 C 4.966171 6.100977 2.774341 2.405288 1.393195 12 C 3.667912 4.717142 2.402323 2.778713 2.411183 13 H 2.866419 4.204448 3.387745 3.862455 3.389724 14 H 5.300385 6.649355 3.857898 3.388375 2.150697 15 H 7.057462 8.032185 3.391933 2.149424 1.083406 16 H 7.165421 7.608222 2.146595 1.083527 2.149078 17 H 5.602049 5.590209 1.084503 2.146318 3.389085 18 H 3.063854 2.497151 4.105813 5.323560 5.799529 19 H 2.532993 3.066337 3.679773 4.613570 4.694499 20 Br 3.066852 2.977418 3.757101 4.908515 5.321163 21 H 3.849036 3.412452 2.551714 3.940007 4.752729 11 12 13 14 15 11 C 0.000000 12 C 1.387787 0.000000 13 H 2.140747 1.083821 0.000000 14 H 1.083576 2.143053 2.459568 0.000000 15 H 2.152030 3.392803 4.282758 2.479493 0.000000 16 H 3.390015 3.862222 4.945974 4.287459 2.479571 17 H 3.858825 3.386476 4.286323 4.942375 4.284953 18 H 5.229973 3.986563 3.915933 5.967849 6.838923 19 H 3.870041 2.693207 2.457997 4.439284 5.679359 20 Br 4.742136 3.545453 3.503785 5.466754 6.345119 21 H 4.534953 3.403001 3.781292 5.496776 5.814004 16 17 18 19 20 16 H 0.000000 17 H 2.466881 0.000000 18 H 6.109306 4.122052 0.000000 19 H 5.559740 4.148465 1.744393 0.000000 20 Br 5.721526 3.876611 3.675473 3.786446 0.000000 21 H 4.604143 2.285048 2.231492 2.864294 2.464612 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5999001 0.5662112 0.4950866 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.0640186471 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.93D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.001675 0.005554 -0.034519 Rot= 0.999965 0.005907 0.001905 0.005557 Ang= 0.95 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82748573 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000313680 0.000667684 -0.000163151 2 6 -0.000026717 -0.001205539 -0.000209214 3 6 -0.000626193 0.000040129 0.001115753 4 6 0.000184091 0.000306887 -0.000720506 5 1 0.000005959 0.000030988 0.000053308 6 1 0.000056571 -0.000014845 0.000021440 7 1 -0.000015181 0.000043040 0.000006474 8 6 0.000006250 -0.000005107 0.000020257 9 6 0.000003689 -0.000002764 0.000031942 10 6 0.000030460 0.000013283 0.000001901 11 6 -0.000028465 0.000034216 0.000015812 12 6 0.000010765 -0.000005688 -0.000082875 13 1 -0.000043354 0.000005138 -0.000018213 14 1 0.000007565 -0.000007919 -0.000006429 15 1 0.000011395 -0.000003020 -0.000003694 16 1 0.000003956 0.000007099 0.000010363 17 1 -0.000005505 -0.000011620 0.000010915 18 1 -0.000087729 -0.000235719 -0.000221538 19 1 0.000015517 0.000186324 -0.000082666 20 35 0.000156326 0.000012961 -0.000046129 21 1 0.000026921 0.000144471 0.000266248 ------------------------------------------------------------------- Cartesian Forces: Max 0.001205539 RMS 0.000271753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000655133 RMS 0.000133893 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 21 out of 61 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= -7.27D-04 DEPred=-7.25D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-01 DXNew= 1.3526D+00 8.2055D-01 Trust test= 1.00D+00 RLast= 2.74D-01 DXMaxT set to 8.21D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00212 0.00242 0.01229 0.01627 0.02063 Eigenvalues --- 0.02152 0.02193 0.02234 0.02261 0.02349 Eigenvalues --- 0.02639 0.02845 0.03588 0.04573 0.05088 Eigenvalues --- 0.05411 0.05661 0.08644 0.10168 0.11133 Eigenvalues --- 0.12258 0.13201 0.14430 0.15387 0.15800 Eigenvalues --- 0.15935 0.16000 0.16031 0.16332 0.17985 Eigenvalues --- 0.20808 0.21877 0.22131 0.22853 0.23322 Eigenvalues --- 0.25162 0.29097 0.31578 0.32083 0.33267 Eigenvalues --- 0.33933 0.34454 0.34589 0.34968 0.35166 Eigenvalues --- 0.35440 0.35569 0.35582 0.35626 0.35745 Eigenvalues --- 0.36224 0.42607 0.42719 0.46343 0.47259 Eigenvalues --- 0.483171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.55781406D-06 EMin= 2.11576709D-03 Quartic linear search produced a step of 0.07756. Iteration 1 RMS(Cart)= 0.00812148 RMS(Int)= 0.00003121 Iteration 2 RMS(Cart)= 0.00003213 RMS(Int)= 0.00001496 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001496 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83550 0.00006 -0.00000 -0.00037 -0.00037 2.83513 R2 2.63723 -0.00003 -0.00000 -0.00014 -0.00015 2.63709 R3 2.64239 0.00005 -0.00001 0.00020 0.00020 2.64258 R4 2.93390 -0.00047 0.00020 -0.00149 -0.00128 2.93262 R5 3.84988 -0.00004 0.00023 0.00169 0.00192 3.85180 R6 2.04999 0.00004 -0.00002 -0.00001 -0.00003 2.04995 R7 2.89014 0.00010 -0.00009 0.00019 0.00010 2.89024 R8 2.06658 0.00005 0.00002 -0.00001 0.00001 2.06659 R9 2.06282 0.00001 -0.00007 0.00031 0.00024 2.06306 R10 2.06499 0.00000 0.00000 0.00007 0.00007 2.06506 R11 2.06150 -0.00001 -0.00009 -0.00010 -0.00019 2.06131 R12 2.05965 0.00003 0.00002 0.00010 0.00012 2.05977 R13 2.62920 -0.00003 0.00001 0.00011 0.00013 2.62932 R14 2.04941 0.00002 -0.00001 0.00004 0.00004 2.04945 R15 2.62579 0.00002 -0.00002 -0.00011 -0.00012 2.62566 R16 2.04757 -0.00001 -0.00000 -0.00003 -0.00003 2.04754 R17 2.63276 -0.00003 0.00001 0.00012 0.00014 2.63290 R18 2.04734 0.00000 -0.00000 0.00001 0.00000 2.04734 R19 2.62254 -0.00003 -0.00002 -0.00029 -0.00030 2.62224 R20 2.04766 0.00001 -0.00000 0.00002 0.00002 2.04768 R21 2.04812 -0.00004 0.00002 -0.00008 -0.00006 2.04806 A1 2.08879 -0.00012 0.00005 -0.00049 -0.00044 2.08835 A2 2.12432 0.00013 -0.00005 0.00039 0.00034 2.12467 A3 2.06999 -0.00001 -0.00000 0.00009 0.00009 2.07007 A4 2.01673 0.00008 -0.00027 0.00008 -0.00024 2.01649 A5 1.88760 -0.00017 -0.00331 0.00123 -0.00209 1.88551 A6 1.89983 0.00035 0.00329 0.00059 0.00388 1.90371 A7 1.98208 -0.00022 -0.00002 -0.00147 -0.00155 1.98052 A8 1.91580 -0.00006 0.00066 0.00047 0.00109 1.91689 A9 1.74062 0.00005 -0.00001 -0.00097 -0.00094 1.73969 A10 2.08535 -0.00023 0.00017 -0.00019 -0.00005 2.08530 A11 1.85746 -0.00006 -0.00042 0.00095 0.00049 1.85795 A12 1.87396 0.00007 0.00058 -0.00228 -0.00173 1.87222 A13 1.88552 0.00047 0.00303 0.00165 0.00469 1.89020 A14 1.89926 -0.00019 -0.00315 -0.00001 -0.00315 1.89611 A15 1.84888 -0.00004 -0.00014 -0.00010 -0.00021 1.84867 A16 1.90465 0.00006 -0.00009 0.00050 0.00040 1.90506 A17 1.95377 0.00004 -0.00020 -0.00042 -0.00061 1.95316 A18 1.95125 -0.00000 0.00016 0.00071 0.00087 1.95213 A19 1.88576 -0.00005 0.00012 -0.00040 -0.00028 1.88548 A20 1.88780 -0.00003 -0.00002 -0.00038 -0.00040 1.88740 A21 1.87835 -0.00003 0.00003 -0.00006 -0.00003 1.87832 A22 2.10931 -0.00001 0.00001 -0.00006 -0.00005 2.10926 A23 2.08486 0.00000 -0.00000 0.00004 0.00004 2.08490 A24 2.08901 0.00000 -0.00001 0.00002 0.00001 2.08903 A25 2.09485 0.00001 -0.00001 -0.00001 -0.00002 2.09483 A26 2.09079 -0.00001 0.00001 -0.00006 -0.00006 2.09073 A27 2.09755 0.00000 0.00000 0.00007 0.00008 2.09762 A28 2.08780 0.00000 -0.00000 0.00000 0.00000 2.08780 A29 2.09828 0.00001 -0.00000 0.00008 0.00008 2.09836 A30 2.09710 -0.00001 0.00000 -0.00008 -0.00008 2.09703 A31 2.09840 -0.00001 0.00001 0.00006 0.00007 2.09847 A32 2.09468 0.00000 -0.00000 -0.00004 -0.00005 2.09463 A33 2.09011 0.00001 -0.00001 -0.00002 -0.00002 2.09008 A34 2.10600 0.00001 -0.00000 -0.00008 -0.00009 2.10591 A35 2.09111 0.00000 -0.00001 -0.00008 -0.00008 2.09103 A36 2.08600 -0.00001 0.00001 0.00014 0.00015 2.08615 D1 2.27369 0.00019 0.00129 -0.01154 -0.01026 2.26342 D2 -1.76607 -0.00020 -0.00201 -0.01242 -0.01438 -1.78045 D3 0.10931 -0.00007 -0.00195 -0.01270 -0.01468 0.09462 D4 -0.85396 0.00018 0.00114 -0.01039 -0.00926 -0.86322 D5 1.38947 -0.00021 -0.00216 -0.01126 -0.01338 1.37609 D6 -3.01834 -0.00007 -0.00210 -0.01154 -0.01368 -3.03202 D7 -3.12184 -0.00000 -0.00015 0.00128 0.00113 -3.12071 D8 0.02126 -0.00001 -0.00012 0.00094 0.00082 0.02209 D9 0.00623 0.00001 0.00000 0.00016 0.00016 0.00640 D10 -3.13384 -0.00000 0.00003 -0.00018 -0.00015 -3.13399 D11 3.12624 0.00001 0.00018 -0.00101 -0.00083 3.12541 D12 -0.02937 -0.00001 0.00009 -0.00225 -0.00217 -0.03153 D13 -0.00155 0.00000 0.00003 0.00014 0.00017 -0.00138 D14 3.12603 -0.00002 -0.00006 -0.00110 -0.00117 3.12486 D15 2.09439 -0.00066 0.00000 0.00000 0.00000 2.09439 D16 -2.05067 -0.00023 0.00382 0.00291 0.00673 -2.04394 D17 -0.07699 -0.00028 0.00372 0.00221 0.00593 -0.07106 D18 -0.10155 -0.00028 0.00505 -0.00049 0.00456 -0.09699 D19 2.03657 0.00014 0.00887 0.00243 0.01129 2.04786 D20 -2.27294 0.00009 0.00877 0.00172 0.01050 -2.26244 D21 -2.03278 -0.00018 0.00468 0.00123 0.00590 -2.02688 D22 0.10534 0.00024 0.00849 0.00414 0.01263 0.11797 D23 2.07902 0.00019 0.00840 0.00344 0.01184 2.09086 D24 -3.12826 0.00011 0.00060 -0.00827 -0.00767 -3.13593 D25 -1.04168 0.00012 0.00057 -0.00870 -0.00814 -1.04981 D26 1.06737 0.00011 0.00058 -0.00858 -0.00799 1.05938 D27 1.03066 -0.00005 -0.00150 -0.01086 -0.01238 1.01828 D28 3.11725 -0.00004 -0.00153 -0.01129 -0.01285 3.10440 D29 -1.05689 -0.00005 -0.00151 -0.01117 -0.01270 -1.06959 D30 -0.96911 -0.00014 -0.00139 -0.01160 -0.01297 -0.98208 D31 1.11748 -0.00014 -0.00142 -0.01203 -0.01343 1.10405 D32 -3.05666 -0.00014 -0.00140 -0.01191 -0.01328 -3.06995 D33 -0.00632 -0.00001 -0.00002 -0.00012 -0.00014 -0.00646 D34 3.13666 -0.00000 -0.00001 0.00013 0.00012 3.13679 D35 3.13376 0.00000 -0.00005 0.00022 0.00017 3.13392 D36 -0.00645 0.00000 -0.00003 0.00047 0.00043 -0.00601 D37 0.00162 -0.00000 0.00001 -0.00022 -0.00021 0.00141 D38 -3.13898 -0.00000 0.00003 -0.00011 -0.00007 -3.13906 D39 -3.14137 -0.00000 -0.00001 -0.00047 -0.00048 3.14134 D40 0.00121 -0.00000 0.00002 -0.00036 -0.00034 0.00087 D41 0.00303 0.00001 0.00002 0.00052 0.00054 0.00357 D42 -3.13654 0.00000 0.00005 0.00011 0.00016 -3.13638 D43 -3.13956 0.00001 -0.00000 0.00041 0.00041 -3.13915 D44 0.00406 -0.00000 0.00003 -0.00001 0.00003 0.00409 D45 -0.00306 -0.00001 -0.00004 -0.00048 -0.00052 -0.00358 D46 -3.13067 0.00001 0.00005 0.00076 0.00081 -3.12986 D47 3.13652 0.00000 -0.00007 -0.00007 -0.00015 3.13637 D48 0.00890 0.00002 0.00002 0.00117 0.00119 0.01009 Item Value Threshold Converged? Maximum Force 0.000467 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.025127 0.001800 NO RMS Displacement 0.008123 0.001200 NO Predicted change in Energy=-8.298004D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051241 -0.063958 -0.250949 2 6 0 0.312539 0.086719 1.218703 3 6 0 1.736850 -0.311138 1.689196 4 6 0 2.624060 0.732976 2.368831 5 1 0 3.584008 0.276906 2.623144 6 1 0 2.817816 1.587448 1.719081 7 1 0 2.174504 1.111700 3.286723 8 6 0 -1.083512 -0.751412 -0.683529 9 6 0 -1.337241 -0.927305 -2.040220 10 6 0 -0.459624 -0.409080 -2.984561 11 6 0 0.673470 0.284233 -2.564308 12 6 0 0.927196 0.453095 -1.210566 13 1 0 1.806237 1.003777 -0.896507 14 1 0 1.359610 0.695221 -3.295375 15 1 0 -0.655231 -0.542085 -4.041830 16 1 0 -2.221315 -1.467802 -2.356880 17 1 0 -1.775874 -1.151992 0.048838 18 1 0 1.612463 -1.154401 2.374307 19 1 0 2.266480 -0.706759 0.820383 20 35 0 -0.224902 1.975542 1.764696 21 1 0 -0.429218 -0.480658 1.770651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500286 0.000000 3 C 2.581965 1.551875 0.000000 4 C 3.757359 2.661498 1.529450 0.000000 5 H 4.566952 3.565268 2.151754 1.092784 0.000000 6 H 3.776520 2.962934 2.184950 1.090797 1.766890 7 H 4.290169 2.965503 2.183598 1.089981 1.767462 8 C 1.395486 2.503978 3.711888 5.026569 5.811822 9 C 2.423787 3.790858 4.872191 6.155337 6.885912 10 C 2.802272 4.302265 5.165085 6.282691 6.947510 11 C 2.420751 3.805319 4.424652 5.323724 5.948189 12 C 1.398394 2.532465 3.106157 3.971115 4.667657 13 H 2.153327 2.747043 2.901668 3.377070 4.009583 14 H 3.399515 4.673706 5.099119 5.803747 6.336545 15 H 3.885677 5.385646 6.214504 7.312736 7.941271 16 H 3.401505 4.649919 5.777169 7.117122 7.845153 17 H 2.147565 2.695266 3.966994 5.319294 6.115320 18 H 3.243216 2.136727 1.093591 2.141390 2.448991 19 H 2.543272 2.146195 1.091724 2.144386 2.439964 20 Br 2.880737 2.038284 3.013814 3.166312 4.257945 21 H 2.119280 1.084789 2.174218 3.339645 4.172125 6 7 8 9 10 6 H 0.000000 7 H 1.760025 0.000000 8 C 5.144236 5.463402 0.000000 9 C 6.141729 6.698226 1.391377 0.000000 10 C 6.070584 6.969965 2.408564 1.389442 0.000000 11 C 4.964274 6.096915 2.774325 2.405296 1.393268 12 C 3.666610 4.713295 2.402406 2.778760 2.411157 13 H 2.864484 4.200796 3.387728 3.862462 3.389729 14 H 5.297849 6.645414 3.857892 3.388363 2.150743 15 H 7.055853 8.028082 3.391966 2.149413 1.083407 16 H 7.165254 7.604428 2.146606 1.083512 2.149054 17 H 5.603234 5.586921 1.084523 2.146403 3.389091 18 H 3.065931 2.506713 4.096467 5.314168 5.793662 19 H 2.524879 3.065630 3.672355 4.606354 4.690188 20 Br 3.067708 2.969838 3.763947 4.913371 5.319489 21 H 3.850058 3.407851 2.554292 3.942936 4.755848 11 12 13 14 15 11 C 0.000000 12 C 1.387628 0.000000 13 H 2.140670 1.083788 0.000000 14 H 1.083585 2.142903 2.459522 0.000000 15 H 2.152050 3.392716 4.282706 2.479456 0.000000 16 H 3.390049 3.862255 4.945965 4.287477 2.479643 17 H 3.858828 3.386590 4.286320 4.942389 4.285019 18 H 5.228891 3.988101 3.923456 5.969114 6.832582 19 H 3.869869 2.695125 2.466875 4.441557 5.674913 20 Br 4.733696 3.535160 3.485952 5.454743 6.343452 21 H 4.537934 3.405790 3.783456 5.499746 5.817198 16 17 18 19 20 16 H 0.000000 17 H 2.466907 0.000000 18 H 6.097557 4.109579 0.000000 19 H 5.551080 4.139340 1.744363 0.000000 20 Br 5.729719 3.889878 3.680228 3.780668 0.000000 21 H 4.606797 2.286660 2.233112 2.867214 2.464690 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6016830 0.5658403 0.4958720 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.2224487664 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.94D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.003747 0.006342 -0.001861 Rot= 0.999998 0.001066 -0.000029 0.001577 Ang= 0.22 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82749347 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111682 0.000297813 -0.000109434 2 6 -0.000064331 -0.000350672 -0.000015196 3 6 -0.000159503 0.000033755 0.000372593 4 6 0.000113688 0.000075556 -0.000237344 5 1 -0.000005914 -0.000001836 -0.000014919 6 1 -0.000004344 0.000018641 -0.000009067 7 1 0.000003524 -0.000010840 -0.000008631 8 6 -0.000006253 -0.000006529 0.000008671 9 6 -0.000000878 0.000007696 0.000002146 10 6 0.000011177 0.000008838 0.000000311 11 6 -0.000008181 -0.000020910 -0.000031204 12 6 -0.000014963 0.000004907 0.000039374 13 1 -0.000004999 -0.000012804 -0.000005467 14 1 -0.000002584 0.000000140 -0.000000769 15 1 -0.000000357 0.000004146 -0.000000669 16 1 0.000000714 -0.000004125 -0.000000508 17 1 0.000002164 0.000000760 -0.000004877 18 1 0.000011572 -0.000011504 0.000006509 19 1 0.000013825 -0.000010731 0.000011726 20 35 0.000015196 -0.000015756 -0.000000845 21 1 -0.000011235 -0.000006546 -0.000002402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372593 RMS 0.000087936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264249 RMS 0.000044811 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 21 out of 61 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= -7.74D-06 DEPred=-8.30D-06 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 5.41D-02 DXNew= 1.3800D+00 1.6227D-01 Trust test= 9.33D-01 RLast= 5.41D-02 DXMaxT set to 8.21D-01 ITU= 1 1 0 Eigenvalues --- 0.00225 0.00253 0.01179 0.01629 0.02065 Eigenvalues --- 0.02152 0.02194 0.02234 0.02261 0.02348 Eigenvalues --- 0.02642 0.02845 0.03589 0.04565 0.05091 Eigenvalues --- 0.05411 0.05656 0.08695 0.10182 0.11121 Eigenvalues --- 0.12260 0.13199 0.14431 0.15386 0.15809 Eigenvalues --- 0.15936 0.16002 0.16034 0.16329 0.17993 Eigenvalues --- 0.20793 0.21870 0.22127 0.22850 0.23271 Eigenvalues --- 0.25168 0.29069 0.31491 0.31923 0.33257 Eigenvalues --- 0.33933 0.34452 0.34590 0.34968 0.35165 Eigenvalues --- 0.35438 0.35565 0.35581 0.35625 0.35696 Eigenvalues --- 0.36240 0.42605 0.42719 0.46344 0.47260 Eigenvalues --- 0.483211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.61094639D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86380 0.13620 Iteration 1 RMS(Cart)= 0.00205523 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83513 0.00006 0.00005 0.00017 0.00022 2.83535 R2 2.63709 0.00001 0.00002 0.00006 0.00008 2.63716 R3 2.64258 -0.00002 -0.00003 -0.00009 -0.00012 2.64247 R4 2.93262 -0.00001 0.00017 -0.00034 -0.00017 2.93245 R5 3.85180 -0.00002 -0.00026 0.00033 0.00007 3.85187 R6 2.04995 0.00001 0.00000 0.00002 0.00003 2.04998 R7 2.89024 -0.00000 -0.00001 0.00004 0.00003 2.89027 R8 2.06659 0.00001 -0.00000 0.00004 0.00004 2.06663 R9 2.06306 0.00000 -0.00003 0.00004 0.00000 2.06306 R10 2.06506 -0.00001 -0.00001 -0.00001 -0.00002 2.06504 R11 2.06131 0.00002 0.00003 0.00002 0.00005 2.06135 R12 2.05977 -0.00001 -0.00002 -0.00002 -0.00003 2.05973 R13 2.62932 0.00000 -0.00002 -0.00004 -0.00005 2.62927 R14 2.04945 -0.00000 -0.00001 -0.00001 -0.00002 2.04943 R15 2.62566 0.00000 0.00002 0.00003 0.00005 2.62572 R16 2.04754 0.00000 0.00000 0.00000 0.00001 2.04755 R17 2.63290 -0.00002 -0.00002 -0.00007 -0.00009 2.63280 R18 2.04734 0.00000 -0.00000 0.00000 0.00000 2.04734 R19 2.62224 0.00003 0.00004 0.00008 0.00012 2.62236 R20 2.04768 -0.00000 -0.00000 -0.00000 -0.00000 2.04767 R21 2.04806 -0.00001 0.00001 -0.00005 -0.00004 2.04802 A1 2.08835 -0.00002 0.00006 -0.00022 -0.00016 2.08819 A2 2.12467 0.00002 -0.00005 0.00024 0.00019 2.12486 A3 2.07007 -0.00001 -0.00001 -0.00002 -0.00003 2.07004 A4 2.01649 0.00002 0.00003 0.00021 0.00024 2.01673 A5 1.88551 -0.00009 0.00028 -0.00042 -0.00014 1.88537 A6 1.90371 0.00008 -0.00053 0.00046 -0.00007 1.90364 A7 1.98052 -0.00004 0.00021 -0.00043 -0.00022 1.98031 A8 1.91689 0.00002 -0.00015 0.00033 0.00018 1.91707 A9 1.73969 0.00001 0.00013 -0.00016 -0.00003 1.73965 A10 2.08530 -0.00001 0.00001 -0.00009 -0.00009 2.08522 A11 1.85795 0.00001 -0.00007 0.00024 0.00017 1.85812 A12 1.87222 0.00001 0.00024 -0.00005 0.00019 1.87241 A13 1.89020 0.00009 -0.00064 0.00064 0.00000 1.89020 A14 1.89611 -0.00010 0.00043 -0.00053 -0.00010 1.89600 A15 1.84867 -0.00001 0.00003 -0.00021 -0.00018 1.84849 A16 1.90506 -0.00001 -0.00006 0.00002 -0.00004 1.90502 A17 1.95316 0.00000 0.00008 -0.00012 -0.00004 1.95312 A18 1.95213 -0.00000 -0.00012 0.00010 -0.00002 1.95211 A19 1.88548 0.00000 0.00004 0.00003 0.00007 1.88555 A20 1.88740 0.00001 0.00005 0.00000 0.00006 1.88746 A21 1.87832 0.00000 0.00000 -0.00003 -0.00003 1.87829 A22 2.10926 0.00000 0.00001 0.00001 0.00002 2.10928 A23 2.08490 0.00000 -0.00001 0.00001 0.00000 2.08490 A24 2.08903 -0.00000 -0.00000 -0.00002 -0.00002 2.08901 A25 2.09483 0.00000 0.00000 0.00001 0.00001 2.09484 A26 2.09073 -0.00000 0.00001 -0.00001 -0.00000 2.09073 A27 2.09762 -0.00000 -0.00001 0.00000 -0.00001 2.09762 A28 2.08780 -0.00000 -0.00000 -0.00002 -0.00002 2.08778 A29 2.09836 0.00000 -0.00001 0.00003 0.00002 2.09838 A30 2.09703 -0.00000 0.00001 -0.00001 -0.00000 2.09703 A31 2.09847 -0.00000 -0.00001 0.00002 0.00001 2.09848 A32 2.09463 -0.00000 0.00001 -0.00001 -0.00000 2.09463 A33 2.09008 0.00000 0.00000 -0.00001 -0.00001 2.09007 A34 2.10591 0.00000 0.00001 0.00001 0.00002 2.10593 A35 2.09103 0.00000 0.00001 0.00006 0.00007 2.09109 A36 2.08615 -0.00000 -0.00002 -0.00006 -0.00008 2.08607 D1 2.26342 0.00008 0.00140 0.00142 0.00282 2.26624 D2 -1.78045 -0.00004 0.00196 0.00063 0.00259 -1.77786 D3 0.09462 -0.00003 0.00200 0.00046 0.00246 0.09708 D4 -0.86322 0.00008 0.00126 0.00129 0.00255 -0.86066 D5 1.37609 -0.00003 0.00182 0.00051 0.00233 1.37842 D6 -3.03202 -0.00003 0.00186 0.00033 0.00219 -3.02982 D7 -3.12071 -0.00000 -0.00015 -0.00029 -0.00045 -3.12116 D8 0.02209 -0.00000 -0.00011 -0.00021 -0.00033 0.02176 D9 0.00640 -0.00000 -0.00002 -0.00017 -0.00019 0.00621 D10 -3.13399 -0.00000 0.00002 -0.00009 -0.00007 -3.13406 D11 3.12541 -0.00000 0.00011 0.00020 0.00031 3.12573 D12 -0.03153 0.00000 0.00030 0.00036 0.00065 -0.03088 D13 -0.00138 -0.00000 -0.00002 0.00007 0.00005 -0.00133 D14 3.12486 0.00001 0.00016 0.00023 0.00039 3.12525 D15 2.09439 -0.00026 -0.00000 0.00000 0.00000 2.09439 D16 -2.04394 -0.00014 -0.00092 0.00101 0.00009 -2.04385 D17 -0.07106 -0.00013 -0.00081 0.00085 0.00004 -0.07101 D18 -0.09699 -0.00012 -0.00062 0.00080 0.00018 -0.09681 D19 2.04786 0.00001 -0.00154 0.00181 0.00027 2.04813 D20 -2.26244 0.00001 -0.00143 0.00165 0.00022 -2.26222 D21 -2.02688 -0.00012 -0.00080 0.00104 0.00023 -2.02665 D22 0.11797 0.00001 -0.00172 0.00204 0.00032 0.11829 D23 2.09086 0.00001 -0.00161 0.00189 0.00027 2.09114 D24 -3.13593 0.00006 0.00105 0.00119 0.00223 -3.13370 D25 -1.04981 0.00006 0.00111 0.00116 0.00227 -1.04754 D26 1.05938 0.00006 0.00109 0.00111 0.00220 1.06158 D27 1.01828 -0.00003 0.00169 0.00038 0.00206 1.02034 D28 3.10440 -0.00003 0.00175 0.00035 0.00210 3.10650 D29 -1.06959 -0.00003 0.00173 0.00030 0.00203 -1.06756 D30 -0.98208 -0.00002 0.00177 0.00057 0.00233 -0.97974 D31 1.10405 -0.00002 0.00183 0.00054 0.00237 1.10641 D32 -3.06995 -0.00002 0.00181 0.00048 0.00229 -3.06765 D33 -0.00646 0.00000 0.00002 0.00010 0.00012 -0.00634 D34 3.13679 0.00000 -0.00002 -0.00002 -0.00004 3.13675 D35 3.13392 0.00000 -0.00002 0.00002 -0.00000 3.13392 D36 -0.00601 -0.00000 -0.00006 -0.00010 -0.00016 -0.00618 D37 0.00141 0.00000 0.00003 0.00006 0.00009 0.00150 D38 -3.13906 0.00000 0.00001 -0.00000 0.00001 -3.13905 D39 3.14134 0.00000 0.00007 0.00018 0.00025 3.14159 D40 0.00087 0.00000 0.00005 0.00012 0.00017 0.00104 D41 0.00357 -0.00000 -0.00007 -0.00015 -0.00022 0.00335 D42 -3.13638 -0.00000 -0.00002 -0.00009 -0.00011 -3.13649 D43 -3.13915 -0.00000 -0.00006 -0.00009 -0.00014 -3.13929 D44 0.00409 -0.00000 -0.00000 -0.00002 -0.00003 0.00406 D45 -0.00358 0.00000 0.00007 0.00008 0.00015 -0.00343 D46 -3.12986 -0.00000 -0.00011 -0.00008 -0.00019 -3.13005 D47 3.13637 0.00000 0.00002 0.00002 0.00004 3.13641 D48 0.01009 -0.00000 -0.00016 -0.00014 -0.00030 0.00979 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.007079 0.001800 NO RMS Displacement 0.002055 0.001200 NO Predicted change in Energy=-1.298895D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051707 -0.064812 -0.251122 2 6 0 0.312993 0.085490 1.218689 3 6 0 1.737652 -0.310787 1.689173 4 6 0 2.623410 0.734241 2.369331 5 1 0 3.584729 0.279927 2.621544 6 1 0 2.814259 1.590254 1.720708 7 1 0 2.174229 1.110415 3.288434 8 6 0 -1.084137 -0.750544 -0.683705 9 6 0 -1.338366 -0.925721 -2.040366 10 6 0 -0.460099 -0.408626 -2.984763 11 6 0 0.674149 0.282714 -2.564539 12 6 0 0.928292 0.451006 -1.210739 13 1 0 1.808381 1.000031 -0.896787 14 1 0 1.360860 0.692724 -3.295615 15 1 0 -0.656084 -0.541068 -4.042032 16 1 0 -2.223256 -1.464904 -2.356998 17 1 0 -1.777001 -1.150226 0.048663 18 1 0 1.614401 -1.154560 2.373895 19 1 0 2.268054 -0.705402 0.820370 20 35 0 -0.226319 1.973641 1.765296 21 1 0 -0.428295 -0.482765 1.770391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500402 0.000000 3 C 2.582181 1.551787 0.000000 4 C 3.757514 2.661368 1.529466 0.000000 5 H 4.566542 3.565118 2.151733 1.092771 0.000000 6 H 3.776116 2.961869 2.184957 1.090822 1.766943 7 H 4.291237 2.966229 2.183587 1.089964 1.767474 8 C 1.395528 2.504002 3.713008 5.027078 5.812474 9 C 2.423811 3.790907 4.873345 6.156019 6.886498 10 C 2.802310 4.302421 5.165787 6.283350 6.947331 11 C 2.420766 3.805541 4.424629 5.324149 5.947011 12 C 1.398333 2.532650 3.105621 3.971214 4.666081 13 H 2.153295 2.747328 2.900075 3.376750 4.006572 14 H 3.399511 4.673938 5.098737 5.804081 6.334727 15 H 3.885716 5.385803 6.215281 7.313485 7.941145 16 H 3.401533 4.649927 5.778604 7.117906 7.846209 17 H 2.147596 2.695187 3.968465 5.319806 6.116634 18 H 3.243498 2.136793 1.093612 2.141422 2.449750 19 H 2.543747 2.146260 1.091726 2.144325 2.439002 20 Br 2.880717 2.038320 3.013568 3.165743 4.257455 21 H 2.119340 1.084803 2.174280 3.339571 4.172592 6 7 8 9 10 6 H 0.000000 7 H 1.760014 0.000000 8 C 5.143736 5.464248 0.000000 9 C 6.141669 6.699275 1.391348 0.000000 10 C 6.071112 6.971382 2.408568 1.389469 0.000000 11 C 4.965186 6.098575 2.774298 2.405262 1.393219 12 C 3.667170 4.714842 2.402365 2.778740 2.411174 13 H 2.865560 4.202631 3.387710 3.862423 3.389684 14 H 5.299191 6.647235 3.857863 3.388338 2.150696 15 H 7.056556 8.029558 3.391972 2.149450 1.083407 16 H 7.165070 7.605330 2.146581 1.083515 2.149077 17 H 5.602288 5.587382 1.084513 2.146356 3.389081 18 H 3.065993 2.505973 4.098079 5.315722 5.794409 19 H 2.525665 3.065507 3.674434 4.608537 4.691474 20 Br 3.064978 2.971151 3.762265 4.911823 5.319107 21 H 3.848900 3.408197 2.554294 3.942881 4.755837 11 12 13 14 15 11 C 0.000000 12 C 1.387691 0.000000 13 H 2.140659 1.083767 0.000000 14 H 1.083583 2.142954 2.459489 0.000000 15 H 2.152004 3.392740 4.282656 2.479404 0.000000 16 H 3.390014 3.862237 4.945929 4.287452 2.479686 17 H 3.858792 3.386539 4.286309 4.942351 4.285011 18 H 5.228571 3.987253 3.921384 5.968256 6.833418 19 H 3.869692 2.694002 2.463418 4.440618 5.676314 20 Br 4.734717 3.536711 3.489213 5.456436 6.342990 21 H 4.537946 3.405788 3.783549 5.499751 5.817177 16 17 18 19 20 16 H 0.000000 17 H 2.466854 0.000000 18 H 6.099612 4.111974 0.000000 19 H 5.553771 4.141965 1.744261 0.000000 20 Br 5.727534 3.887157 3.680256 3.780483 0.000000 21 H 4.606714 2.286670 2.233412 2.867473 2.464701 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017925 0.5659513 0.4958092 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.2292207336 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.94D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.000398 -0.001301 -0.000013 Rot= 1.000000 -0.000138 0.000012 -0.000184 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82749356 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080373 0.000271475 -0.000040809 2 6 -0.000075751 -0.000347696 -0.000069901 3 6 -0.000125960 0.000007103 0.000372076 4 6 0.000117185 0.000080471 -0.000262916 5 1 -0.000001494 -0.000003155 -0.000000649 6 1 0.000004789 -0.000005066 0.000001625 7 1 -0.000002263 0.000000466 0.000000352 8 6 -0.000000345 0.000003368 0.000000192 9 6 0.000001112 -0.000002672 0.000000170 10 6 0.000001400 -0.000002623 0.000001039 11 6 -0.000000069 0.000005342 0.000001338 12 6 0.000004826 -0.000002519 -0.000000056 13 1 -0.000001110 0.000003909 -0.000001451 14 1 0.000000880 0.000000103 0.000000721 15 1 -0.000000829 0.000000345 -0.000000016 16 1 -0.000000405 0.000001422 -0.000000288 17 1 0.000000196 -0.000000737 0.000000622 18 1 0.000001703 0.000000702 0.000002332 19 1 -0.000000429 -0.000002090 0.000001110 20 35 -0.000005018 -0.000005361 -0.000002700 21 1 0.000001209 -0.000002787 -0.000002791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372076 RMS 0.000085199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260920 RMS 0.000043236 Search for a local minimum. Step number 4 out of a maximum of 115 on scan point 21 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.64D-08 DEPred=-1.30D-07 R= 7.42D-01 Trust test= 7.42D-01 RLast= 9.16D-03 DXMaxT set to 8.21D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00225 0.00300 0.01260 0.01631 0.02064 Eigenvalues --- 0.02156 0.02195 0.02234 0.02265 0.02349 Eigenvalues --- 0.02650 0.02845 0.03587 0.04530 0.05076 Eigenvalues --- 0.05425 0.05657 0.08634 0.10197 0.11118 Eigenvalues --- 0.12246 0.13196 0.14415 0.15394 0.15736 Eigenvalues --- 0.15934 0.15995 0.16024 0.16326 0.18055 Eigenvalues --- 0.20953 0.21789 0.22109 0.22862 0.23095 Eigenvalues --- 0.25301 0.29031 0.31586 0.32214 0.33360 Eigenvalues --- 0.33945 0.34468 0.34589 0.34970 0.35167 Eigenvalues --- 0.35443 0.35572 0.35586 0.35627 0.35823 Eigenvalues --- 0.36283 0.42605 0.42711 0.46339 0.47258 Eigenvalues --- 0.483361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.22396971D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.75456 0.23354 0.01190 Iteration 1 RMS(Cart)= 0.00036553 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83535 -0.00001 -0.00005 0.00003 -0.00002 2.83533 R2 2.63716 -0.00000 -0.00002 0.00000 -0.00001 2.63715 R3 2.64247 0.00000 0.00003 -0.00001 0.00001 2.64248 R4 2.93245 0.00001 0.00006 -0.00003 0.00003 2.93248 R5 3.85187 -0.00000 -0.00004 -0.00004 -0.00008 3.85178 R6 2.04998 -0.00000 -0.00001 0.00001 0.00000 2.04998 R7 2.89027 0.00000 -0.00001 0.00000 -0.00000 2.89027 R8 2.06663 0.00000 -0.00001 0.00001 0.00000 2.06663 R9 2.06306 -0.00000 -0.00000 0.00000 -0.00000 2.06306 R10 2.06504 -0.00000 0.00000 -0.00001 -0.00000 2.06504 R11 2.06135 -0.00000 -0.00001 0.00001 -0.00000 2.06135 R12 2.05973 0.00000 0.00001 -0.00000 0.00000 2.05974 R13 2.62927 -0.00000 0.00001 -0.00001 0.00001 2.62927 R14 2.04943 0.00000 0.00000 -0.00000 0.00000 2.04944 R15 2.62572 0.00000 -0.00001 0.00001 -0.00001 2.62571 R16 2.04755 -0.00000 -0.00000 0.00000 -0.00000 2.04755 R17 2.63280 0.00000 0.00002 -0.00001 0.00001 2.63281 R18 2.04734 0.00000 -0.00000 0.00000 0.00000 2.04734 R19 2.62236 -0.00000 -0.00003 0.00001 -0.00001 2.62234 R20 2.04767 0.00000 0.00000 -0.00000 0.00000 2.04768 R21 2.04802 0.00000 0.00001 -0.00001 0.00000 2.04803 A1 2.08819 0.00000 0.00004 -0.00002 0.00002 2.08822 A2 2.12486 -0.00000 -0.00005 0.00002 -0.00003 2.12483 A3 2.07004 0.00000 0.00001 0.00000 0.00001 2.07005 A4 2.01673 0.00000 -0.00006 0.00005 -0.00001 2.01672 A5 1.88537 -0.00010 0.00006 -0.00003 0.00003 1.88540 A6 1.90364 0.00010 -0.00003 -0.00002 -0.00004 1.90359 A7 1.98031 0.00000 0.00007 -0.00002 0.00005 1.98036 A8 1.91707 0.00001 -0.00006 -0.00000 -0.00006 1.91701 A9 1.73965 -0.00000 0.00002 0.00002 0.00003 1.73969 A10 2.08522 0.00003 0.00002 0.00009 0.00011 2.08532 A11 1.85812 -0.00001 -0.00005 -0.00000 -0.00005 1.85807 A12 1.87241 -0.00000 -0.00003 0.00003 0.00000 1.87241 A13 1.89020 0.00009 -0.00006 -0.00003 -0.00009 1.89012 A14 1.89600 -0.00010 0.00006 -0.00003 0.00003 1.89603 A15 1.84849 0.00000 0.00005 -0.00006 -0.00001 1.84848 A16 1.90502 -0.00001 0.00000 -0.00006 -0.00005 1.90497 A17 1.95312 0.00000 0.00002 0.00002 0.00004 1.95316 A18 1.95211 -0.00000 -0.00001 -0.00000 -0.00001 1.95210 A19 1.88555 -0.00000 -0.00001 -0.00001 -0.00002 1.88552 A20 1.88746 0.00000 -0.00001 0.00002 0.00001 1.88747 A21 1.87829 0.00000 0.00001 0.00002 0.00003 1.87832 A22 2.10928 -0.00000 -0.00000 -0.00000 -0.00001 2.10928 A23 2.08490 0.00000 -0.00000 0.00000 0.00000 2.08490 A24 2.08901 0.00000 0.00001 -0.00000 0.00000 2.08901 A25 2.09484 -0.00000 -0.00000 0.00000 0.00000 2.09484 A26 2.09073 0.00000 0.00000 -0.00000 -0.00000 2.09073 A27 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A28 2.08778 0.00000 0.00000 -0.00000 0.00000 2.08778 A29 2.09838 -0.00000 -0.00001 0.00000 -0.00001 2.09837 A30 2.09703 0.00000 0.00000 0.00000 0.00000 2.09703 A31 2.09848 -0.00000 -0.00000 -0.00000 -0.00001 2.09847 A32 2.09463 0.00000 0.00000 0.00000 0.00001 2.09464 A33 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A34 2.10593 -0.00000 -0.00000 0.00000 -0.00000 2.10593 A35 2.09109 0.00000 -0.00002 0.00002 0.00000 2.09110 A36 2.08607 -0.00000 0.00002 -0.00002 -0.00000 2.08607 D1 2.26624 0.00006 -0.00057 0.00017 -0.00040 2.26584 D2 -1.77786 -0.00003 -0.00047 0.00015 -0.00031 -1.77817 D3 0.09708 -0.00003 -0.00043 0.00015 -0.00028 0.09680 D4 -0.86066 0.00006 -0.00052 0.00016 -0.00035 -0.86102 D5 1.37842 -0.00003 -0.00041 0.00015 -0.00026 1.37816 D6 -3.02982 -0.00003 -0.00038 0.00014 -0.00023 -3.03005 D7 -3.12116 0.00000 0.00010 -0.00001 0.00008 -3.12108 D8 0.02176 0.00000 0.00007 -0.00002 0.00005 0.02181 D9 0.00621 0.00000 0.00004 -0.00001 0.00004 0.00624 D10 -3.13406 0.00000 0.00002 -0.00002 0.00000 -3.13405 D11 3.12573 -0.00000 -0.00007 0.00001 -0.00006 3.12567 D12 -0.03088 -0.00000 -0.00013 -0.00000 -0.00014 -0.03102 D13 -0.00133 -0.00000 -0.00001 0.00000 -0.00001 -0.00134 D14 3.12525 -0.00000 -0.00008 -0.00001 -0.00009 3.12516 D15 2.09439 -0.00026 -0.00000 0.00000 0.00000 2.09439 D16 -2.04385 -0.00013 -0.00010 0.00002 -0.00009 -2.04394 D17 -0.07101 -0.00014 -0.00008 -0.00004 -0.00012 -0.07113 D18 -0.09681 -0.00012 -0.00010 0.00002 -0.00008 -0.09689 D19 2.04813 0.00001 -0.00020 0.00004 -0.00016 2.04797 D20 -2.26222 0.00000 -0.00018 -0.00002 -0.00020 -2.26241 D21 -2.02665 -0.00012 -0.00013 0.00001 -0.00011 -2.02676 D22 0.11829 0.00000 -0.00023 0.00003 -0.00020 0.11809 D23 2.09114 0.00000 -0.00021 -0.00003 -0.00023 2.09090 D24 -3.13370 0.00005 -0.00046 -0.00013 -0.00059 -3.13429 D25 -1.04754 0.00005 -0.00046 -0.00016 -0.00062 -1.04816 D26 1.06158 0.00005 -0.00044 -0.00012 -0.00056 1.06102 D27 1.02034 -0.00003 -0.00036 -0.00016 -0.00052 1.01982 D28 3.10650 -0.00003 -0.00036 -0.00019 -0.00056 3.10595 D29 -1.06756 -0.00003 -0.00035 -0.00015 -0.00049 -1.06806 D30 -0.97974 -0.00003 -0.00042 -0.00006 -0.00048 -0.98022 D31 1.10641 -0.00003 -0.00042 -0.00009 -0.00051 1.10590 D32 -3.06765 -0.00002 -0.00040 -0.00005 -0.00045 -3.06810 D33 -0.00634 -0.00000 -0.00003 0.00001 -0.00002 -0.00636 D34 3.13675 0.00000 0.00001 0.00001 0.00002 3.13677 D35 3.13392 0.00000 -0.00000 0.00001 0.00001 3.13393 D36 -0.00618 0.00000 0.00003 0.00002 0.00005 -0.00612 D37 0.00150 -0.00000 -0.00002 -0.00000 -0.00002 0.00147 D38 -3.13905 0.00000 -0.00000 0.00003 0.00003 -3.13903 D39 3.14159 -0.00000 -0.00006 -0.00001 -0.00006 3.14152 D40 0.00104 -0.00000 -0.00004 0.00002 -0.00002 0.00102 D41 0.00335 0.00000 0.00005 -0.00000 0.00005 0.00339 D42 -3.13649 0.00000 0.00003 -0.00000 0.00002 -3.13647 D43 -3.13929 0.00000 0.00003 -0.00003 -0.00000 -3.13929 D44 0.00406 -0.00000 0.00001 -0.00003 -0.00002 0.00404 D45 -0.00343 -0.00000 -0.00003 0.00000 -0.00003 -0.00346 D46 -3.13005 0.00000 0.00004 0.00001 0.00005 -3.13000 D47 3.13641 -0.00000 -0.00001 -0.00000 -0.00001 3.13640 D48 0.00979 0.00000 0.00006 0.00001 0.00007 0.00986 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001656 0.001800 YES RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-1.064047D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5004 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3983 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5518 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0383 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0848 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5295 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0936 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0917 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0908 -DE/DX = 0.0 ! ! R12 R(4,7) 1.09 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3913 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3895 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3932 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3877 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0838 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.6447 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.7454 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.6046 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.5503 -DE/DX = 0.0 ! ! A5 A(1,2,20) 108.024 -DE/DX = -0.0001 ! ! A6 A(1,2,21) 109.0704 -DE/DX = 0.0001 ! ! A7 A(3,2,20) 113.4633 -DE/DX = 0.0 ! ! A8 A(3,2,21) 109.8399 -DE/DX = 0.0 ! ! A9 A(20,2,21) 99.6748 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.474 -DE/DX = 0.0 ! ! A11 A(2,3,18) 106.4627 -DE/DX = 0.0 ! ! A12 A(2,3,19) 107.2813 -DE/DX = 0.0 ! ! A13 A(4,3,18) 108.3007 -DE/DX = 0.0001 ! ! A14 A(4,3,19) 108.6331 -DE/DX = -0.0001 ! ! A15 A(18,3,19) 105.9105 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.1498 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.9057 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.8477 -DE/DX = 0.0 ! ! A19 A(5,4,6) 108.0338 -DE/DX = 0.0 ! ! A20 A(5,4,7) 108.1434 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.6183 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.853 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.4558 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.6912 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.0255 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7898 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.1846 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.6209 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2284 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1507 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.234 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0135 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.7525 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6608 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.8109 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.5228 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 129.8462 -DE/DX = 0.0001 ! ! D2 D(8,1,2,20) -101.8637 -DE/DX = 0.0 ! ! D3 D(8,1,2,21) 5.5625 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) -49.3124 -DE/DX = 0.0001 ! ! D5 D(12,1,2,20) 78.9778 -DE/DX = 0.0 ! ! D6 D(12,1,2,21) -173.596 -DE/DX = 0.0 ! ! D7 D(2,1,8,9) -178.8292 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.2468 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.3557 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.5683 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 179.091 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -1.7692 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.0759 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 179.0638 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 119.9999 -DE/DX = -0.0003 ! ! D16 D(1,2,3,18) -117.1041 -DE/DX = -0.0001 ! ! D17 D(1,2,3,19) -4.0687 -DE/DX = -0.0001 ! ! D18 D(20,2,3,4) -5.5468 -DE/DX = -0.0001 ! ! D19 D(20,2,3,18) 117.3492 -DE/DX = 0.0 ! ! D20 D(20,2,3,19) -129.6154 -DE/DX = 0.0 ! ! D21 D(21,2,3,4) -116.1182 -DE/DX = -0.0001 ! ! D22 D(21,2,3,18) 6.7778 -DE/DX = 0.0 ! ! D23 D(21,2,3,19) 119.8132 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -179.5478 -DE/DX = 0.0001 ! ! D25 D(2,3,4,6) -60.0197 -DE/DX = 0.0 ! ! D26 D(2,3,4,7) 60.8238 -DE/DX = 0.0001 ! ! D27 D(18,3,4,5) 58.4614 -DE/DX = 0.0 ! ! D28 D(18,3,4,6) 177.9895 -DE/DX = 0.0 ! ! D29 D(18,3,4,7) -61.167 -DE/DX = 0.0 ! ! D30 D(19,3,4,5) -56.1352 -DE/DX = 0.0 ! ! D31 D(19,3,4,6) 63.3929 -DE/DX = 0.0 ! ! D32 D(19,3,4,7) -175.7636 -DE/DX = 0.0 ! ! D33 D(1,8,9,10) -0.3634 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.7223 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.5604 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.3539 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 0.0857 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.8544 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.9996 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) 0.0595 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.1917 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.7077 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) -179.8682 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.2324 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) -0.1964 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -179.3386 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.7032 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.561 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01787767 RMS(Int)= 0.00823857 Iteration 2 RMS(Cart)= 0.00020636 RMS(Int)= 0.00823760 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00823760 Iteration 1 RMS(Cart)= 0.01158001 RMS(Int)= 0.00535252 Iteration 2 RMS(Cart)= 0.00751026 RMS(Int)= 0.00593039 Iteration 3 RMS(Cart)= 0.00487403 RMS(Int)= 0.00681138 Iteration 4 RMS(Cart)= 0.00316469 RMS(Int)= 0.00752599 Iteration 5 RMS(Cart)= 0.00205551 RMS(Int)= 0.00803398 Iteration 6 RMS(Cart)= 0.00133538 RMS(Int)= 0.00837903 Iteration 7 RMS(Cart)= 0.00086768 RMS(Int)= 0.00860878 Iteration 8 RMS(Cart)= 0.00056384 RMS(Int)= 0.00876022 Iteration 9 RMS(Cart)= 0.00036642 RMS(Int)= 0.00885950 Iteration 10 RMS(Cart)= 0.00023813 RMS(Int)= 0.00892437 Iteration 11 RMS(Cart)= 0.00015477 RMS(Int)= 0.00896668 Iteration 12 RMS(Cart)= 0.00010059 RMS(Int)= 0.00899424 Iteration 13 RMS(Cart)= 0.00006537 RMS(Int)= 0.00901217 Iteration 14 RMS(Cart)= 0.00004249 RMS(Int)= 0.00902384 Iteration 15 RMS(Cart)= 0.00002762 RMS(Int)= 0.00903142 Iteration 16 RMS(Cart)= 0.00001795 RMS(Int)= 0.00903636 Iteration 17 RMS(Cart)= 0.00001167 RMS(Int)= 0.00903956 Iteration 18 RMS(Cart)= 0.00000758 RMS(Int)= 0.00904165 Iteration 19 RMS(Cart)= 0.00000493 RMS(Int)= 0.00904300 Iteration 20 RMS(Cart)= 0.00000320 RMS(Int)= 0.00904388 Iteration 21 RMS(Cart)= 0.00000208 RMS(Int)= 0.00904446 Iteration 22 RMS(Cart)= 0.00000135 RMS(Int)= 0.00904483 Iteration 23 RMS(Cart)= 0.00000088 RMS(Int)= 0.00904507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060963 -0.044704 -0.272491 2 6 0 0.337792 0.130509 1.191723 3 6 0 1.757765 -0.284935 1.659914 4 6 0 2.617451 0.715899 2.434228 5 1 0 3.570473 0.246700 2.690690 6 1 0 2.828841 1.610874 1.847085 7 1 0 2.136070 1.034007 3.359165 8 6 0 -1.076611 -0.742065 -0.681334 9 6 0 -1.344945 -0.940347 -2.032115 10 6 0 -0.479315 -0.435053 -2.994421 11 6 0 0.656489 0.267756 -2.598004 12 6 0 0.924749 0.459082 -1.249980 13 1 0 1.805829 1.016845 -0.954699 14 1 0 1.333365 0.668681 -3.343178 15 1 0 -0.686328 -0.585476 -4.047194 16 1 0 -2.230951 -1.488243 -2.330183 17 1 0 -1.759674 -1.132655 0.065036 18 1 0 1.627624 -1.147188 2.319964 19 1 0 2.290780 -0.656722 0.782652 20 35 0 -0.204900 2.001974 1.790003 21 1 0 -0.405907 -0.453914 1.722968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500419 0.000000 3 C 2.582836 1.551812 0.000000 4 C 3.800063 2.661456 1.529801 0.000000 5 H 4.602393 3.565197 2.151986 1.092782 0.000000 6 H 3.859365 2.970910 2.185482 1.091056 1.767105 7 H 4.319562 2.957688 2.184073 1.090151 1.767548 8 C 1.395542 2.504049 3.704606 5.047621 5.826114 9 C 2.423846 3.790972 4.866976 6.196124 6.919199 10 C 2.802351 4.302479 5.166227 6.354910 7.013277 11 C 2.420804 3.805579 4.432623 5.419369 6.038380 12 C 1.398360 2.532665 3.116884 4.062583 4.751194 13 H 2.153335 2.747336 2.921155 3.497732 4.122615 14 H 3.399565 4.673983 5.110815 5.918574 6.449053 15 H 3.885776 5.385880 6.215706 7.390355 8.013236 16 H 3.401584 4.650013 5.768769 7.145968 7.866112 17 H 2.147622 2.695249 3.954067 5.309373 6.099767 18 H 3.223465 2.137546 1.093656 2.112796 2.419716 19 H 2.541649 2.145049 1.091751 2.172212 2.468683 20 Br 2.917783 2.038342 3.016444 3.167756 4.259773 21 H 2.089803 1.084832 2.171176 3.318892 4.151981 6 7 8 9 10 6 H 0.000000 7 H 1.760425 0.000000 8 C 5.213615 5.459065 0.000000 9 C 6.243190 6.714272 1.391376 0.000000 10 C 6.210466 7.026125 2.408607 1.389486 0.000000 11 C 5.126587 6.185803 2.774346 2.405303 1.393247 12 C 3.813660 4.800214 2.402406 2.778786 2.411213 13 H 3.041286 4.326521 3.387765 3.862487 3.389742 14 H 5.482974 6.760118 3.857927 3.388392 2.150736 15 H 7.205754 8.089673 3.392028 2.149477 1.083426 16 H 7.256418 7.602717 2.146622 1.083532 2.149105 17 H 5.635346 5.542791 1.084530 2.146398 3.389137 18 H 3.045233 2.469021 4.060149 5.274424 5.760991 19 H 2.562132 3.085599 3.672855 4.606718 4.689226 20 Br 3.059380 2.979827 3.794356 4.956364 5.376348 21 H 3.839577 3.369376 2.512677 3.901161 4.717998 11 12 13 14 15 11 C 0.000000 12 C 1.387709 0.000000 13 H 2.140693 1.083786 0.000000 14 H 1.083599 2.142983 2.459527 0.000000 15 H 2.152048 3.392797 4.282733 2.479456 0.000000 16 H 3.390070 3.862300 4.946010 4.287520 2.479713 17 H 3.858857 3.386595 4.286377 4.942431 4.285080 18 H 5.208798 3.977265 3.929150 5.954422 6.797837 19 H 3.867092 2.691217 2.460568 4.437996 5.674121 20 Br 4.796260 3.591396 3.542161 5.522091 6.403088 21 H 4.507803 3.382695 3.771579 5.472762 5.778470 16 17 18 19 20 16 H 0.000000 17 H 2.466905 0.000000 18 H 6.052173 4.069238 0.000000 19 H 5.552227 4.140974 1.744609 0.000000 20 Br 5.767360 3.901120 3.681878 3.783100 0.000000 21 H 4.563843 2.245465 2.229861 2.863118 2.465012 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6140590 0.5551301 0.4870620 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 743.5774256104 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.00D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.007822 0.021723 0.011539 Rot= 0.999996 0.001008 -0.001409 0.002021 Ang= 0.30 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82684956 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001772057 0.004382485 -0.000914966 2 6 -0.003336733 -0.005854820 0.001517321 3 6 -0.001627330 -0.000732372 0.004391091 4 6 0.001710148 0.001660226 -0.003958509 5 1 -0.000012520 -0.000003914 0.000006024 6 1 0.000287421 0.000209168 0.000358655 7 1 -0.000303076 -0.000416691 -0.000338444 8 6 -0.000069394 0.000109269 -0.000063694 9 6 0.000020047 -0.000109765 0.000141329 10 6 0.000135696 0.000087003 0.000071170 11 6 0.000128525 -0.000019484 -0.000222898 12 6 -0.000306292 0.000165224 -0.000266946 13 1 0.000026755 0.000030469 0.000097450 14 1 -0.000018389 -0.000016442 -0.000034724 15 1 -0.000004072 0.000005702 0.000012400 16 1 0.000018963 0.000002521 0.000017900 17 1 -0.000046311 0.000019848 -0.000000018 18 1 -0.001649219 -0.001941224 -0.002096592 19 1 0.002165292 0.002162617 0.001035531 20 35 0.000584556 -0.000983727 -0.002769268 21 1 0.000523875 0.001243906 0.003017189 ------------------------------------------------------------------- Cartesian Forces: Max 0.005854820 RMS 0.001578303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004025230 RMS 0.000992596 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 22 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00225 0.00300 0.01261 0.01630 0.02063 Eigenvalues --- 0.02155 0.02195 0.02234 0.02265 0.02349 Eigenvalues --- 0.02648 0.02845 0.03575 0.04583 0.05017 Eigenvalues --- 0.05424 0.05656 0.08615 0.10144 0.11130 Eigenvalues --- 0.12263 0.13202 0.14409 0.15390 0.15730 Eigenvalues --- 0.15934 0.15994 0.16024 0.16323 0.18146 Eigenvalues --- 0.20957 0.21794 0.22110 0.22858 0.23090 Eigenvalues --- 0.25374 0.29031 0.31600 0.32227 0.33329 Eigenvalues --- 0.33946 0.34470 0.34589 0.34971 0.35168 Eigenvalues --- 0.35443 0.35572 0.35586 0.35627 0.35823 Eigenvalues --- 0.36275 0.42608 0.42712 0.46338 0.47259 Eigenvalues --- 0.483381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.37411720D-03 EMin= 2.24992720D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02611766 RMS(Int)= 0.00071236 Iteration 2 RMS(Cart)= 0.00075837 RMS(Int)= 0.00017620 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00017620 Iteration 1 RMS(Cart)= 0.00000478 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000281 Iteration 4 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000310 Iteration 5 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83538 0.00028 0.00000 0.00042 0.00042 2.83580 R2 2.63719 -0.00005 0.00000 0.00007 0.00007 2.63726 R3 2.64252 0.00019 0.00000 -0.00019 -0.00019 2.64233 R4 2.93250 0.00009 0.00000 0.00012 0.00012 2.93262 R5 3.85191 -0.00187 0.00000 0.00226 0.00226 3.85417 R6 2.05003 0.00045 0.00000 -0.00007 -0.00007 2.04996 R7 2.89090 -0.00010 0.00000 -0.00100 -0.00100 2.88991 R8 2.06671 0.00046 0.00000 0.00061 0.00061 2.06732 R9 2.06311 -0.00051 0.00000 -0.00065 -0.00065 2.06246 R10 2.06506 -0.00001 0.00000 -0.00009 -0.00009 2.06497 R11 2.06180 0.00003 0.00000 -0.00121 -0.00121 2.06058 R12 2.06009 -0.00028 0.00000 0.00029 0.00029 2.06037 R13 2.62932 -0.00010 0.00000 -0.00009 -0.00009 2.62923 R14 2.04946 0.00002 0.00000 -0.00005 -0.00005 2.04942 R15 2.62575 0.00012 0.00000 -0.00007 -0.00007 2.62568 R16 2.04758 -0.00002 0.00000 -0.00003 -0.00003 2.04755 R17 2.63286 -0.00011 0.00000 -0.00008 -0.00008 2.63277 R18 2.04738 -0.00001 0.00000 -0.00004 -0.00004 2.04734 R19 2.62239 0.00007 0.00000 -0.00000 -0.00000 2.62239 R20 2.04770 0.00001 0.00000 -0.00004 -0.00004 2.04766 R21 2.04806 0.00006 0.00000 -0.00011 -0.00011 2.04795 A1 2.08822 -0.00006 0.00000 -0.00067 -0.00067 2.08755 A2 2.12483 0.00014 0.00000 0.00078 0.00078 2.12561 A3 2.07005 -0.00008 0.00000 -0.00009 -0.00009 2.06995 A4 2.01749 -0.00045 0.00000 -0.00218 -0.00279 2.01471 A5 1.92253 -0.00353 0.00000 -0.04240 -0.04254 1.87999 A6 1.86345 0.00338 0.00000 0.04252 0.04247 1.90592 A7 1.98326 0.00183 0.00000 -0.00179 -0.00246 1.98079 A8 1.91275 -0.00106 0.00000 0.00854 0.00809 1.92084 A9 1.73997 0.00011 0.00000 0.00058 0.00113 1.74110 A10 2.08493 -0.00013 0.00000 0.00195 0.00164 2.08657 A11 1.85904 -0.00186 0.00000 -0.00562 -0.00602 1.85302 A12 1.87075 0.00207 0.00000 0.00819 0.00785 1.87860 A13 1.85167 0.00318 0.00000 0.03986 0.03993 1.89160 A14 1.93386 -0.00312 0.00000 -0.04051 -0.04036 1.89351 A15 1.84893 -0.00012 0.00000 -0.00266 -0.00222 1.84672 A16 1.90496 0.00000 0.00000 -0.00131 -0.00131 1.90365 A17 1.95319 0.00092 0.00000 -0.00189 -0.00189 1.95130 A18 1.95218 -0.00097 0.00000 0.00177 0.00177 1.95395 A19 1.88549 -0.00028 0.00000 0.00123 0.00123 1.88672 A20 1.88732 0.00029 0.00000 -0.00022 -0.00022 1.88710 A21 1.87840 0.00004 0.00000 0.00048 0.00048 1.87889 A22 2.10928 -0.00003 0.00000 0.00013 0.00013 2.10940 A23 2.08490 0.00003 0.00000 -0.00001 -0.00001 2.08489 A24 2.08901 -0.00001 0.00000 -0.00012 -0.00012 2.08889 A25 2.09484 0.00006 0.00000 -0.00007 -0.00007 2.09477 A26 2.09073 -0.00004 0.00000 -0.00002 -0.00002 2.09071 A27 2.09761 -0.00002 0.00000 0.00008 0.00008 2.09770 A28 2.08778 0.00008 0.00000 -0.00005 -0.00005 2.08773 A29 2.09837 -0.00004 0.00000 0.00006 0.00006 2.09843 A30 2.09703 -0.00004 0.00000 -0.00000 -0.00000 2.09703 A31 2.09848 -0.00018 0.00000 0.00010 0.00010 2.09858 A32 2.09463 0.00005 0.00000 0.00007 0.00007 2.09470 A33 2.09007 0.00013 0.00000 -0.00017 -0.00017 2.08990 A34 2.10593 0.00014 0.00000 -0.00002 -0.00002 2.10591 A35 2.09109 -0.00015 0.00000 0.00039 0.00039 2.09148 A36 2.08607 0.00002 0.00000 -0.00039 -0.00039 2.08567 D1 2.24093 0.00063 0.00000 0.01579 0.01569 2.25662 D2 -1.76486 -0.00049 0.00000 -0.02869 -0.02818 -1.79304 D3 0.10841 -0.00026 0.00000 -0.02592 -0.02633 0.08208 D4 -0.88593 0.00060 0.00000 0.01435 0.01425 -0.87168 D5 1.39147 -0.00052 0.00000 -0.03013 -0.02962 1.36185 D6 -3.01845 -0.00029 0.00000 -0.02736 -0.02777 -3.04622 D7 -3.12108 0.00007 0.00000 -0.00131 -0.00131 -3.12239 D8 0.02181 0.00002 0.00000 -0.00132 -0.00132 0.02049 D9 0.00624 0.00010 0.00000 0.00009 0.00009 0.00633 D10 -3.13405 0.00005 0.00000 0.00008 0.00008 -3.13397 D11 3.12567 -0.00006 0.00000 0.00196 0.00196 3.12763 D12 -0.03102 -0.00001 0.00000 0.00002 0.00002 -0.03100 D13 -0.00134 -0.00009 0.00000 0.00054 0.00054 -0.00079 D14 3.12516 -0.00004 0.00000 -0.00140 -0.00140 3.12376 D15 2.19911 -0.00403 0.00000 0.00000 0.00000 2.19911 D16 -1.99024 -0.00142 0.00000 0.04963 0.04956 -1.94068 D17 -0.01721 -0.00147 0.00000 0.04771 0.04778 0.03056 D18 -0.04882 -0.00022 0.00000 0.06561 0.06564 0.01682 D19 2.04501 0.00239 0.00000 0.11524 0.11520 2.16022 D20 -2.26515 0.00234 0.00000 0.11332 0.11342 -2.15173 D21 -1.97806 -0.00072 0.00000 0.06075 0.06074 -1.91731 D22 0.11578 0.00189 0.00000 0.11037 0.11031 0.22608 D23 2.08880 0.00184 0.00000 0.10846 0.10852 2.19732 D24 3.12755 -0.00009 0.00000 0.00493 0.00494 3.13249 D25 -1.06954 0.00014 0.00000 0.00442 0.00443 -1.06511 D26 1.03981 0.00015 0.00000 0.00496 0.00497 1.04478 D27 1.02999 -0.00016 0.00000 -0.02163 -0.02189 1.00810 D28 3.11608 0.00007 0.00000 -0.02214 -0.02240 3.09368 D29 -1.05775 0.00008 0.00000 -0.02160 -0.02186 -1.07961 D30 -0.96907 -0.00023 0.00000 -0.02053 -0.02027 -0.98934 D31 1.11702 0.00000 0.00000 -0.02104 -0.02078 1.09624 D32 -3.05681 0.00001 0.00000 -0.02050 -0.02024 -3.07705 D33 -0.00636 -0.00005 0.00000 -0.00034 -0.00034 -0.00670 D34 3.13677 -0.00004 0.00000 0.00003 0.00003 3.13680 D35 3.13393 -0.00001 0.00000 -0.00033 -0.00033 3.13360 D36 -0.00612 0.00001 0.00000 0.00004 0.00004 -0.00609 D37 0.00147 -0.00000 0.00000 -0.00004 -0.00004 0.00143 D38 -3.13903 0.00001 0.00000 0.00066 0.00066 -3.13836 D39 3.14152 -0.00002 0.00000 -0.00041 -0.00041 3.14112 D40 0.00102 -0.00000 0.00000 0.00030 0.00030 0.00132 D41 0.00339 0.00001 0.00000 0.00067 0.00067 0.00406 D42 -3.13647 0.00001 0.00000 0.00063 0.00063 -3.13583 D43 -3.13929 -0.00000 0.00000 -0.00004 -0.00004 -3.13933 D44 0.00404 -0.00000 0.00000 -0.00007 -0.00007 0.00396 D45 -0.00346 0.00004 0.00000 -0.00092 -0.00092 -0.00438 D46 -3.13000 -0.00001 0.00000 0.00101 0.00101 -3.12899 D47 3.13640 0.00004 0.00000 -0.00089 -0.00089 3.13551 D48 0.00986 -0.00002 0.00000 0.00104 0.00104 0.01090 Item Value Threshold Converged? Maximum Force 0.002275 0.000450 NO RMS Force 0.000741 0.000300 NO Maximum Displacement 0.150906 0.001800 NO RMS Displacement 0.026125 0.001200 NO Predicted change in Energy=-7.393213D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058768 -0.055104 -0.266551 2 6 0 0.333028 0.114132 1.199074 3 6 0 1.758748 -0.288473 1.661182 4 6 0 2.610286 0.714459 2.440724 5 1 0 3.570173 0.253365 2.685836 6 1 0 2.806158 1.616653 1.860483 7 1 0 2.132052 1.017878 3.372383 8 6 0 -1.080564 -0.747286 -0.679399 9 6 0 -1.348332 -0.939191 -2.031164 10 6 0 -0.480510 -0.432237 -2.990568 11 6 0 0.656784 0.265799 -2.590166 12 6 0 0.924841 0.450113 -1.241128 13 1 0 1.806722 1.005098 -0.943231 14 1 0 1.335154 0.668547 -3.332960 15 1 0 -0.687286 -0.577100 -4.044144 16 1 0 -2.235761 -1.483114 -2.332210 17 1 0 -1.765518 -1.138887 0.064670 18 1 0 1.638277 -1.187523 2.272723 19 1 0 2.316451 -0.602689 0.777209 20 35 0 -0.179043 2.021041 1.710147 21 1 0 -0.410870 -0.434456 1.766918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500639 0.000000 3 C 2.580803 1.551874 0.000000 4 C 3.798922 2.662328 1.529273 0.000000 5 H 4.598011 3.564963 2.150527 1.092736 0.000000 6 H 3.855800 2.968401 2.183185 1.090414 1.767337 7 H 4.323382 2.962519 2.184976 1.090302 1.767489 8 C 1.395578 2.503786 3.708169 5.049182 5.827132 9 C 2.423923 3.790897 4.869374 6.197016 6.918380 10 C 2.802377 4.302728 5.164661 6.353492 7.007114 11 C 2.420700 3.806069 4.426681 5.415471 6.026955 12 C 1.398259 2.533321 3.108748 4.057911 4.738938 13 H 2.153431 2.748648 2.908366 3.490177 4.104264 14 H 3.399367 4.674501 5.102624 5.912993 6.433784 15 H 3.885780 5.386110 6.214268 7.388885 8.006763 16 H 3.401621 4.649714 5.773253 7.148034 7.867974 17 H 2.147630 2.694592 3.961377 5.313020 6.105610 18 H 3.197676 2.133238 1.093977 2.142559 2.445208 19 H 2.546844 2.150761 1.091408 2.142079 2.438751 20 Br 2.876503 2.039538 3.015177 3.165637 4.258318 21 H 2.121194 1.084794 2.177093 3.301727 4.143213 6 7 8 9 10 6 H 0.000000 7 H 1.760339 0.000000 8 C 5.210164 5.463849 0.000000 9 C 6.239956 6.718744 1.391330 0.000000 10 C 6.207482 7.029613 2.408490 1.389451 0.000000 11 C 5.123757 6.188217 2.774122 2.405198 1.393203 12 C 3.810532 4.802520 2.402281 2.778784 2.411243 13 H 3.038697 4.327877 3.387754 3.862412 3.389536 14 H 5.480383 6.761560 3.857676 3.388303 2.150720 15 H 7.202869 8.093052 3.391923 2.149461 1.083404 16 H 7.253149 7.607571 2.146557 1.083518 2.149112 17 H 5.631889 5.548302 1.084505 2.146263 3.388964 18 H 3.065500 2.513336 4.037440 5.244516 5.723805 19 H 2.517693 3.065154 3.698962 4.629344 4.695550 20 Br 3.016216 3.018365 3.766471 4.911988 5.310949 21 H 3.816421 3.339648 2.555546 3.944492 4.757996 11 12 13 14 15 11 C 0.000000 12 C 1.387707 0.000000 13 H 2.140401 1.083727 0.000000 14 H 1.083575 2.142855 2.458952 0.000000 15 H 2.151988 3.392789 4.282416 2.479452 0.000000 16 H 3.389994 3.862284 4.945921 4.287492 2.479790 17 H 3.858607 3.386453 4.286424 4.942153 4.284920 18 H 5.169445 3.941826 3.895936 5.912745 6.758969 19 H 3.853307 2.668080 2.409297 4.412762 5.680540 20 Br 4.719341 3.520852 3.466384 5.436447 6.334076 21 H 4.540311 3.408068 3.786150 5.502178 5.819381 16 17 18 19 20 16 H 0.000000 17 H 2.466709 0.000000 18 H 6.025027 4.057547 0.000000 19 H 5.582676 4.178240 1.743133 0.000000 20 Br 5.731478 3.899954 3.730151 3.739228 0.000000 21 H 4.607902 2.286688 2.240971 2.906218 2.467070 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6097777 0.5634432 0.4952036 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.0231008153 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.96D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.002875 0.005161 -0.034354 Rot= 0.999964 0.005940 0.001760 0.005869 Ang= 0.98 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82758819 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132501 -0.000650168 0.000173467 2 6 0.000401231 0.000430525 -0.000003821 3 6 0.000026089 -0.000001991 -0.000596920 4 6 -0.000400439 -0.000137735 0.000466337 5 1 0.000026761 0.000035735 0.000090556 6 1 0.000002567 -0.000027614 -0.000004107 7 1 -0.000011988 0.000048146 0.000036864 8 6 0.000038002 -0.000024254 -0.000001897 9 6 -0.000012022 0.000000035 -0.000049479 10 6 -0.000055881 0.000003384 -0.000001262 11 6 0.000025689 -0.000009742 0.000089392 12 6 -0.000001159 0.000034597 -0.000119013 13 1 -0.000002583 0.000015237 0.000038379 14 1 -0.000001204 0.000000502 -0.000001850 15 1 0.000003081 -0.000014070 -0.000002150 16 1 0.000004678 0.000000304 -0.000006225 17 1 -0.000005874 0.000002533 0.000003637 18 1 -0.000063660 -0.000157493 -0.000224432 19 1 -0.000032745 0.000214635 -0.000139842 20 35 0.000140340 0.000073819 -0.000004849 21 1 0.000051617 0.000163616 0.000257214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650168 RMS 0.000173018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000575612 RMS 0.000130268 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 22 out of 61 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= -7.39D-04 DEPred=-7.39D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 1.3800D+00 8.2834D-01 Trust test= 9.99D-01 RLast= 2.76D-01 DXMaxT set to 8.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00299 0.01259 0.01629 0.02063 Eigenvalues --- 0.02156 0.02195 0.02234 0.02265 0.02348 Eigenvalues --- 0.02650 0.02845 0.03578 0.04530 0.05114 Eigenvalues --- 0.05430 0.05660 0.08606 0.10184 0.11148 Eigenvalues --- 0.12261 0.13201 0.14425 0.15398 0.15733 Eigenvalues --- 0.15934 0.15991 0.16023 0.16326 0.18061 Eigenvalues --- 0.20949 0.21788 0.22108 0.22858 0.23104 Eigenvalues --- 0.25289 0.29042 0.31600 0.32218 0.33374 Eigenvalues --- 0.33949 0.34480 0.34588 0.34974 0.35166 Eigenvalues --- 0.35443 0.35573 0.35586 0.35627 0.35838 Eigenvalues --- 0.36351 0.42605 0.42712 0.46339 0.47259 Eigenvalues --- 0.483401000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.61132491D-06 EMin= 2.25016758D-03 Quartic linear search produced a step of 0.07344. Iteration 1 RMS(Cart)= 0.00498201 RMS(Int)= 0.00001913 Iteration 2 RMS(Cart)= 0.00001408 RMS(Int)= 0.00001426 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001426 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83580 -0.00002 0.00003 -0.00052 -0.00049 2.83531 R2 2.63726 0.00002 0.00000 -0.00006 -0.00006 2.63720 R3 2.64233 0.00002 -0.00001 0.00020 0.00018 2.64251 R4 2.93262 -0.00052 0.00001 -0.00158 -0.00157 2.93105 R5 3.85417 0.00003 0.00017 0.00258 0.00275 3.85692 R6 2.04996 0.00002 -0.00001 -0.00008 -0.00009 2.04988 R7 2.88991 0.00003 -0.00007 0.00010 0.00003 2.88994 R8 2.06732 0.00001 0.00004 -0.00015 -0.00011 2.06721 R9 2.06246 0.00003 -0.00005 0.00033 0.00029 2.06275 R10 2.06497 0.00003 -0.00001 0.00015 0.00015 2.06512 R11 2.06058 -0.00002 -0.00009 -0.00013 -0.00022 2.06037 R12 2.06037 0.00005 0.00002 0.00011 0.00013 2.06050 R13 2.62923 0.00003 -0.00001 0.00023 0.00023 2.62946 R14 2.04942 0.00001 -0.00000 0.00001 0.00001 2.04943 R15 2.62568 -0.00003 -0.00000 -0.00021 -0.00021 2.62547 R16 2.04755 -0.00000 -0.00000 -0.00001 -0.00001 2.04754 R17 2.63277 0.00004 -0.00001 0.00024 0.00024 2.63301 R18 2.04734 0.00000 -0.00000 0.00001 0.00001 2.04735 R19 2.62239 -0.00005 -0.00000 -0.00032 -0.00033 2.62206 R20 2.04766 0.00000 -0.00000 0.00001 0.00001 2.04767 R21 2.04795 0.00002 -0.00001 0.00004 0.00003 2.04798 A1 2.08755 0.00002 -0.00005 0.00006 0.00001 2.08757 A2 2.12561 -0.00001 0.00006 -0.00010 -0.00004 2.12556 A3 2.06995 -0.00001 -0.00001 0.00003 0.00002 2.06997 A4 2.01471 -0.00001 -0.00020 -0.00008 -0.00033 2.01437 A5 1.87999 0.00033 -0.00312 0.00135 -0.00178 1.87821 A6 1.90592 -0.00009 0.00312 0.00092 0.00404 1.90995 A7 1.98079 -0.00019 -0.00018 -0.00146 -0.00169 1.97910 A8 1.92084 -0.00008 0.00059 0.00065 0.00120 1.92204 A9 1.74110 0.00003 0.00008 -0.00150 -0.00137 1.73973 A10 2.08657 -0.00039 0.00012 -0.00122 -0.00113 2.08544 A11 1.85302 0.00004 -0.00044 0.00150 0.00103 1.85405 A12 1.87860 0.00003 0.00058 -0.00274 -0.00220 1.87640 A13 1.89160 0.00003 0.00293 0.00190 0.00484 1.89644 A14 1.89351 0.00035 -0.00296 0.00031 -0.00265 1.89086 A15 1.84672 -0.00004 -0.00016 0.00047 0.00035 1.84706 A16 1.90365 0.00012 -0.00010 0.00112 0.00103 1.90467 A17 1.95130 -0.00004 -0.00014 -0.00107 -0.00121 1.95009 A18 1.95395 0.00002 0.00013 0.00073 0.00086 1.95481 A19 1.88672 -0.00002 0.00009 -0.00005 0.00004 1.88676 A20 1.88710 -0.00007 -0.00002 -0.00055 -0.00057 1.88653 A21 1.87889 -0.00001 0.00004 -0.00021 -0.00017 1.87872 A22 2.10940 0.00001 0.00001 0.00006 0.00007 2.10947 A23 2.08489 -0.00001 -0.00000 -0.00005 -0.00005 2.08484 A24 2.08889 -0.00001 -0.00001 -0.00001 -0.00002 2.08887 A25 2.09477 -0.00002 -0.00000 -0.00011 -0.00011 2.09466 A26 2.09071 0.00001 -0.00000 0.00009 0.00009 2.09080 A27 2.09770 0.00000 0.00001 0.00002 0.00003 2.09772 A28 2.08773 -0.00000 -0.00000 -0.00001 -0.00002 2.08771 A29 2.09843 -0.00000 0.00000 -0.00000 0.00000 2.09843 A30 2.09703 0.00001 -0.00000 0.00001 0.00001 2.09704 A31 2.09858 0.00002 0.00001 0.00018 0.00018 2.09876 A32 2.09470 -0.00001 0.00001 -0.00015 -0.00015 2.09456 A33 2.08990 -0.00001 -0.00001 -0.00003 -0.00004 2.08986 A34 2.10591 -0.00000 -0.00000 -0.00014 -0.00014 2.10577 A35 2.09148 -0.00003 0.00003 -0.00033 -0.00030 2.09118 A36 2.08567 0.00004 -0.00003 0.00046 0.00043 2.08611 D1 2.25662 -0.00009 0.00115 -0.00693 -0.00578 2.25084 D2 -1.79304 -0.00006 -0.00207 -0.00781 -0.00984 -1.80288 D3 0.08208 0.00009 -0.00193 -0.00849 -0.01046 0.07162 D4 -0.87168 -0.00009 0.00105 -0.00595 -0.00491 -0.87659 D5 1.36185 -0.00006 -0.00217 -0.00684 -0.00897 1.35288 D6 -3.04622 0.00009 -0.00204 -0.00751 -0.00959 -3.05580 D7 -3.12239 0.00000 -0.00010 0.00100 0.00091 -3.12148 D8 0.02049 0.00000 -0.00010 0.00111 0.00101 0.02150 D9 0.00633 -0.00000 0.00001 0.00006 0.00006 0.00639 D10 -3.13397 0.00000 0.00001 0.00016 0.00017 -3.13381 D11 3.12763 -0.00001 0.00014 -0.00127 -0.00113 3.12651 D12 -0.03100 -0.00001 0.00000 -0.00152 -0.00151 -0.03251 D13 -0.00079 -0.00001 0.00004 -0.00030 -0.00026 -0.00106 D14 3.12376 -0.00000 -0.00010 -0.00055 -0.00065 3.12311 D15 2.19911 0.00058 0.00000 0.00000 0.00000 2.19911 D16 -1.94068 0.00038 0.00364 0.00299 0.00662 -1.93406 D17 0.03056 0.00036 0.00351 0.00300 0.00651 0.03707 D18 0.01682 0.00028 0.00482 -0.00054 0.00428 0.02110 D19 2.16022 0.00008 0.00846 0.00245 0.01090 2.17112 D20 -2.15173 0.00007 0.00833 0.00246 0.01079 -2.14094 D21 -1.91731 0.00039 0.00446 0.00171 0.00618 -1.91114 D22 0.22608 0.00019 0.00810 0.00470 0.01280 0.23888 D23 2.19732 0.00018 0.00797 0.00471 0.01268 2.21000 D24 3.13249 -0.00011 0.00036 -0.00465 -0.00429 3.12820 D25 -1.06511 -0.00009 0.00033 -0.00465 -0.00432 -1.06944 D26 1.04478 -0.00012 0.00036 -0.00516 -0.00479 1.03999 D27 1.00810 0.00009 -0.00161 -0.00745 -0.00908 0.99902 D28 3.09368 0.00011 -0.00164 -0.00745 -0.00911 3.08457 D29 -1.07961 0.00008 -0.00161 -0.00796 -0.00958 -1.08919 D30 -0.98934 -0.00005 -0.00149 -0.00915 -0.01062 -0.99996 D31 1.09624 -0.00003 -0.00153 -0.00914 -0.01065 1.08559 D32 -3.07705 -0.00006 -0.00149 -0.00966 -0.01112 -3.08817 D33 -0.00670 0.00000 -0.00002 0.00019 0.00016 -0.00654 D34 3.13680 -0.00000 0.00000 0.00007 0.00007 3.13687 D35 3.13360 0.00000 -0.00002 0.00008 0.00006 3.13366 D36 -0.00609 -0.00000 0.00000 -0.00004 -0.00004 -0.00612 D37 0.00143 -0.00000 -0.00000 -0.00018 -0.00019 0.00125 D38 -3.13836 -0.00001 0.00005 -0.00058 -0.00053 -3.13889 D39 3.14112 0.00000 -0.00003 -0.00006 -0.00009 3.14102 D40 0.00132 -0.00001 0.00002 -0.00046 -0.00044 0.00088 D41 0.00406 -0.00001 0.00005 -0.00006 -0.00002 0.00404 D42 -3.13583 -0.00000 0.00005 0.00005 0.00010 -3.13573 D43 -3.13933 0.00000 -0.00000 0.00033 0.00033 -3.13900 D44 0.00396 0.00001 -0.00001 0.00045 0.00044 0.00441 D45 -0.00438 0.00001 -0.00007 0.00031 0.00024 -0.00414 D46 -3.12899 0.00001 0.00007 0.00056 0.00064 -3.12835 D47 3.13551 0.00000 -0.00007 0.00019 0.00013 3.13564 D48 0.01090 0.00000 0.00008 0.00045 0.00052 0.01143 Item Value Threshold Converged? Maximum Force 0.000521 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.018802 0.001800 NO RMS Displacement 0.004982 0.001200 NO Predicted change in Energy=-7.990783D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058328 -0.054057 -0.265792 2 6 0 0.332641 0.114981 1.199580 3 6 0 1.756689 -0.290704 1.661366 4 6 0 2.609428 0.711537 2.440515 5 1 0 3.567279 0.248657 2.690526 6 1 0 2.809649 1.610653 1.857201 7 1 0 2.129888 1.020457 3.369770 8 6 0 -1.078858 -0.749698 -0.678644 9 6 0 -1.346129 -0.942477 -2.030507 10 6 0 -0.479781 -0.433054 -2.989773 11 6 0 0.655438 0.268525 -2.589238 12 6 0 0.922900 0.453919 -1.240406 13 1 0 1.802683 1.012079 -0.942177 14 1 0 1.332563 0.673267 -3.332090 15 1 0 -0.685801 -0.578939 -4.043361 16 1 0 -2.231914 -1.489043 -2.331585 17 1 0 -1.762645 -1.143290 0.065456 18 1 0 1.635982 -1.193266 2.267561 19 1 0 2.313805 -0.599670 0.774988 20 35 0 -0.169094 2.027635 1.705214 21 1 0 -0.413491 -0.426486 1.771224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500379 0.000000 3 C 2.579607 1.551044 0.000000 4 C 3.797150 2.660744 1.529289 0.000000 5 H 4.598281 3.564221 2.151353 1.092813 0.000000 6 H 3.853327 2.967333 2.182255 1.090299 1.767333 7 H 4.320099 2.959680 2.185650 1.090369 1.767240 8 C 1.395548 2.503542 3.704949 5.046565 5.825342 9 C 2.424048 3.790771 4.866437 6.194533 6.917263 10 C 2.802369 4.302447 5.162863 6.351483 7.007797 11 C 2.420537 3.805642 4.426412 5.414125 6.029521 12 C 1.398355 2.533143 3.109654 4.057084 4.742057 13 H 2.153351 2.748259 2.911665 3.490526 4.110127 14 H 3.399244 4.674137 5.103305 5.912260 6.437869 15 H 3.885775 5.385831 6.212305 7.386780 8.007424 16 H 3.401748 4.649619 5.769629 7.145214 7.865865 17 H 2.147578 2.694384 3.957213 5.310020 6.102179 18 H 3.194475 2.133259 1.093920 2.146110 2.447029 19 H 2.543245 2.148491 1.091560 2.140243 2.441340 20 Br 2.875765 2.040992 3.014176 3.161165 4.253949 21 H 2.123853 1.084748 2.177197 3.298649 4.140949 6 7 8 9 10 6 H 0.000000 7 H 1.760190 0.000000 8 C 5.207903 5.460692 0.000000 9 C 6.237246 6.715564 1.391449 0.000000 10 C 6.204051 7.026155 2.408417 1.389338 0.000000 11 C 5.119839 6.184592 2.773974 2.405198 1.393329 12 C 3.806971 4.799116 2.402354 2.778969 2.411331 13 H 3.034599 4.324352 3.387711 3.862612 3.389794 14 H 5.476241 6.758046 3.857532 3.388235 2.150748 15 H 7.199244 8.089541 3.391898 2.149366 1.083409 16 H 7.250613 7.604495 2.146714 1.083511 2.149021 17 H 5.630312 5.545458 1.084511 2.146362 3.388893 18 H 3.067222 2.521781 4.030786 5.237296 5.717861 19 H 2.510493 3.064560 3.694011 4.624223 4.690982 20 Br 3.011624 3.011722 3.771475 4.915545 5.309841 21 H 3.813916 3.334332 2.559108 3.948319 4.761463 11 12 13 14 15 11 C 0.000000 12 C 1.387535 0.000000 13 H 2.140526 1.083745 0.000000 14 H 1.083579 2.142680 2.459165 0.000000 15 H 2.152113 3.392826 4.282667 2.479459 0.000000 16 H 3.390020 3.862462 4.946113 4.287434 2.479704 17 H 3.858464 3.386517 4.286315 4.942014 4.284910 18 H 5.165927 3.940500 3.897917 5.910339 6.752467 19 H 3.849930 2.665799 2.409904 4.410362 5.675787 20 Br 4.713452 3.513646 3.453684 5.428049 6.333034 21 H 4.543048 3.410421 3.787274 5.504723 5.822954 16 17 18 19 20 16 H 0.000000 17 H 2.466893 0.000000 18 H 6.016664 4.049991 0.000000 19 H 5.577216 4.173296 1.743438 0.000000 20 Br 5.737420 3.909344 3.734801 3.732672 0.000000 21 H 4.611803 2.289906 2.243801 2.908716 2.467143 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6118815 0.5632495 0.4957911 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.1841378057 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.96D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.003075 0.004126 -0.000846 Rot= 0.999999 0.000746 -0.000031 0.001254 Ang= 0.17 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82759582 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000364442 -0.000965527 0.000181004 2 6 0.000299974 0.001203288 0.000223960 3 6 0.000486019 0.000203025 -0.001337023 4 6 -0.000392138 -0.000404594 0.000927875 5 1 -0.000009991 -0.000001309 -0.000001759 6 1 0.000003864 0.000004045 -0.000006302 7 1 -0.000010149 -0.000000773 0.000012440 8 6 -0.000001168 -0.000002903 -0.000004230 9 6 0.000003730 0.000000549 0.000002486 10 6 0.000001052 -0.000001107 -0.000000900 11 6 0.000004931 -0.000007516 -0.000013049 12 6 -0.000004613 -0.000005030 0.000011143 13 1 -0.000000424 -0.000000145 -0.000003694 14 1 -0.000002836 0.000005549 0.000000148 15 1 0.000000950 0.000008900 0.000000259 16 1 -0.000000116 -0.000001539 0.000002253 17 1 0.000000809 -0.000001377 -0.000002819 18 1 0.000002914 -0.000001896 0.000003491 19 1 0.000007648 -0.000015832 0.000019867 20 35 -0.000009001 -0.000002733 -0.000016195 21 1 -0.000017012 -0.000013077 0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.001337023 RMS 0.000306852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000953386 RMS 0.000157442 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 22 out of 61 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= -7.63D-06 DEPred=-7.99D-06 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 4.35D-02 DXNew= 1.3931D+00 1.3049D-01 Trust test= 9.55D-01 RLast= 4.35D-02 DXMaxT set to 8.28D-01 ITU= 1 1 0 Eigenvalues --- 0.00227 0.00297 0.01286 0.01631 0.02067 Eigenvalues --- 0.02156 0.02195 0.02235 0.02266 0.02351 Eigenvalues --- 0.02650 0.02845 0.03587 0.04528 0.05129 Eigenvalues --- 0.05429 0.05653 0.08617 0.10196 0.11130 Eigenvalues --- 0.12257 0.13200 0.14429 0.15398 0.15743 Eigenvalues --- 0.15933 0.15993 0.16025 0.16328 0.18044 Eigenvalues --- 0.20987 0.21792 0.22107 0.22855 0.23111 Eigenvalues --- 0.25284 0.29094 0.31625 0.32212 0.33521 Eigenvalues --- 0.33961 0.34517 0.34590 0.34977 0.35156 Eigenvalues --- 0.35444 0.35573 0.35587 0.35627 0.35844 Eigenvalues --- 0.36441 0.42605 0.42714 0.46339 0.47259 Eigenvalues --- 0.483411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.41812345D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98806 0.01194 Iteration 1 RMS(Cart)= 0.00057217 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83531 0.00001 0.00001 0.00002 0.00003 2.83533 R2 2.63720 0.00000 0.00000 0.00001 0.00001 2.63721 R3 2.64251 -0.00000 -0.00000 -0.00000 -0.00001 2.64250 R4 2.93105 0.00002 0.00002 -0.00003 -0.00001 2.93103 R5 3.85692 -0.00000 -0.00003 0.00007 0.00003 3.85695 R6 2.04988 0.00002 0.00000 0.00006 0.00006 2.04993 R7 2.88994 -0.00002 -0.00000 -0.00005 -0.00005 2.88989 R8 2.06721 0.00000 0.00000 0.00002 0.00002 2.06723 R9 2.06275 -0.00001 -0.00000 -0.00002 -0.00002 2.06273 R10 2.06512 -0.00001 -0.00000 -0.00003 -0.00003 2.06509 R11 2.06037 0.00001 0.00000 0.00003 0.00003 2.06040 R12 2.06050 0.00001 -0.00000 0.00004 0.00004 2.06054 R13 2.62946 -0.00000 -0.00000 -0.00001 -0.00002 2.62944 R14 2.04943 -0.00000 -0.00000 -0.00000 -0.00000 2.04943 R15 2.62547 0.00000 0.00000 0.00002 0.00002 2.62549 R16 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R17 2.63301 -0.00001 -0.00000 -0.00002 -0.00002 2.63299 R18 2.04735 -0.00000 -0.00000 -0.00001 -0.00001 2.04734 R19 2.62206 0.00001 0.00000 0.00002 0.00003 2.62209 R20 2.04767 0.00000 -0.00000 0.00000 0.00000 2.04767 R21 2.04798 -0.00000 -0.00000 -0.00000 -0.00000 2.04798 A1 2.08757 0.00001 -0.00000 0.00005 0.00005 2.08762 A2 2.12556 -0.00000 0.00000 -0.00002 -0.00002 2.12554 A3 2.06997 -0.00001 -0.00000 -0.00003 -0.00003 2.06994 A4 2.01437 0.00004 0.00000 0.00018 0.00018 2.01455 A5 1.87821 0.00031 0.00002 -0.00030 -0.00028 1.87793 A6 1.90995 -0.00037 -0.00005 0.00000 -0.00004 1.90991 A7 1.97910 0.00005 0.00002 0.00002 0.00004 1.97914 A8 1.92204 -0.00004 -0.00001 0.00006 0.00005 1.92209 A9 1.73973 0.00000 0.00002 0.00001 0.00003 1.73976 A10 2.08544 0.00004 0.00001 0.00016 0.00017 2.08561 A11 1.85405 -0.00000 -0.00001 -0.00014 -0.00016 1.85389 A12 1.87640 -0.00001 0.00003 0.00023 0.00025 1.87665 A13 1.89644 -0.00036 -0.00006 -0.00012 -0.00017 1.89627 A14 1.89086 0.00033 0.00003 0.00000 0.00004 1.89089 A15 1.84706 -0.00000 -0.00000 -0.00017 -0.00017 1.84689 A16 1.90467 -0.00001 -0.00001 -0.00007 -0.00008 1.90459 A17 1.95009 0.00000 0.00001 0.00002 0.00004 1.95013 A18 1.95481 -0.00001 -0.00001 -0.00003 -0.00004 1.95477 A19 1.88676 0.00000 -0.00000 0.00002 0.00002 1.88678 A20 1.88653 0.00000 0.00001 0.00000 0.00001 1.88654 A21 1.87872 0.00000 0.00000 0.00005 0.00005 1.87877 A22 2.10947 0.00000 -0.00000 0.00001 0.00001 2.10948 A23 2.08484 0.00000 0.00000 0.00000 0.00000 2.08485 A24 2.08887 -0.00000 0.00000 -0.00001 -0.00001 2.08886 A25 2.09466 0.00000 0.00000 0.00002 0.00002 2.09468 A26 2.09080 -0.00000 -0.00000 -0.00003 -0.00003 2.09077 A27 2.09772 0.00000 -0.00000 0.00001 0.00001 2.09774 A28 2.08771 -0.00000 0.00000 -0.00001 -0.00001 2.08770 A29 2.09843 0.00001 -0.00000 0.00004 0.00004 2.09847 A30 2.09704 -0.00000 -0.00000 -0.00003 -0.00003 2.09701 A31 2.09876 -0.00000 -0.00000 -0.00002 -0.00002 2.09874 A32 2.09456 0.00000 0.00000 0.00001 0.00001 2.09457 A33 2.08986 0.00000 0.00000 0.00000 0.00000 2.08987 A34 2.10577 0.00001 0.00000 0.00003 0.00004 2.10580 A35 2.09118 0.00000 0.00000 0.00003 0.00003 2.09121 A36 2.08611 -0.00001 -0.00001 -0.00006 -0.00007 2.08604 D1 2.25084 -0.00023 0.00007 0.00083 0.00090 2.25174 D2 -1.80288 0.00012 0.00012 0.00073 0.00085 -1.80203 D3 0.07162 0.00010 0.00012 0.00061 0.00073 0.07236 D4 -0.87659 -0.00023 0.00006 0.00081 0.00087 -0.87572 D5 1.35288 0.00013 0.00011 0.00072 0.00082 1.35370 D6 -3.05580 0.00011 0.00011 0.00059 0.00071 -3.05510 D7 -3.12148 -0.00000 -0.00001 -0.00019 -0.00020 -3.12169 D8 0.02150 -0.00000 -0.00001 -0.00012 -0.00013 0.02137 D9 0.00639 -0.00000 -0.00000 -0.00017 -0.00017 0.00622 D10 -3.13381 -0.00000 -0.00000 -0.00010 -0.00010 -3.13391 D11 3.12651 0.00000 0.00001 0.00018 0.00019 3.12670 D12 -0.03251 -0.00000 0.00002 0.00011 0.00013 -0.03238 D13 -0.00106 0.00000 0.00000 0.00016 0.00017 -0.00089 D14 3.12311 0.00000 0.00001 0.00009 0.00010 3.12321 D15 2.19911 0.00095 -0.00000 0.00000 0.00000 2.19911 D16 -1.93406 0.00048 -0.00008 -0.00017 -0.00025 -1.93430 D17 0.03707 0.00048 -0.00008 -0.00033 -0.00040 0.03667 D18 0.02110 0.00045 -0.00005 0.00026 0.00021 0.02131 D19 2.17112 -0.00002 -0.00013 0.00009 -0.00004 2.17108 D20 -2.14094 -0.00002 -0.00013 -0.00007 -0.00020 -2.14114 D21 -1.91114 0.00045 -0.00007 0.00019 0.00012 -1.91102 D22 0.23888 -0.00002 -0.00015 0.00002 -0.00013 0.23875 D23 2.21000 -0.00003 -0.00015 -0.00013 -0.00028 2.20972 D24 3.12820 -0.00021 0.00005 -0.00080 -0.00075 3.12745 D25 -1.06944 -0.00021 0.00005 -0.00081 -0.00076 -1.07019 D26 1.03999 -0.00020 0.00006 -0.00075 -0.00069 1.03930 D27 0.99902 0.00009 0.00011 -0.00062 -0.00051 0.99851 D28 3.08457 0.00009 0.00011 -0.00063 -0.00052 3.08405 D29 -1.08919 0.00009 0.00011 -0.00056 -0.00045 -1.08964 D30 -0.99996 0.00011 0.00013 -0.00037 -0.00024 -1.00020 D31 1.08559 0.00011 0.00013 -0.00037 -0.00024 1.08535 D32 -3.08817 0.00011 0.00013 -0.00031 -0.00018 -3.08835 D33 -0.00654 0.00000 -0.00000 0.00004 0.00004 -0.00650 D34 3.13687 0.00000 -0.00000 0.00008 0.00008 3.13695 D35 3.13366 -0.00000 -0.00000 -0.00003 -0.00003 3.13363 D36 -0.00612 0.00000 0.00000 0.00001 0.00001 -0.00611 D37 0.00125 0.00000 0.00000 0.00010 0.00011 0.00135 D38 -3.13889 0.00000 0.00001 0.00017 0.00018 -3.13871 D39 3.14102 0.00000 0.00000 0.00006 0.00006 3.14109 D40 0.00088 0.00000 0.00001 0.00013 0.00014 0.00102 D41 0.00404 -0.00000 0.00000 -0.00011 -0.00011 0.00393 D42 -3.13573 0.00000 -0.00000 0.00005 0.00004 -3.13569 D43 -3.13900 -0.00000 -0.00000 -0.00018 -0.00019 -3.13919 D44 0.00441 -0.00000 -0.00001 -0.00002 -0.00003 0.00438 D45 -0.00414 0.00000 -0.00000 -0.00002 -0.00002 -0.00416 D46 -3.12835 0.00000 -0.00001 0.00005 0.00004 -3.12832 D47 3.13564 -0.00000 -0.00000 -0.00018 -0.00018 3.13546 D48 0.01143 -0.00000 -0.00001 -0.00011 -0.00012 0.01131 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002002 0.001800 NO RMS Displacement 0.000572 0.001200 YES Predicted change in Energy=-4.324586D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058410 -0.054432 -0.265824 2 6 0 0.332823 0.114497 1.199557 3 6 0 1.757062 -0.290471 1.661356 4 6 0 2.609404 0.711950 2.440659 5 1 0 3.567100 0.249072 2.691195 6 1 0 2.809921 1.610956 1.857246 7 1 0 2.129403 1.021021 3.369652 8 6 0 -1.079030 -0.749639 -0.678723 9 6 0 -1.346475 -0.942072 -2.030591 10 6 0 -0.480035 -0.432780 -2.989857 11 6 0 0.655522 0.268216 -2.589297 12 6 0 0.923143 0.453267 -1.240435 13 1 0 1.803192 1.011020 -0.942233 14 1 0 1.332710 0.672896 -3.332125 15 1 0 -0.686259 -0.578241 -4.043461 16 1 0 -2.232504 -1.488242 -2.331668 17 1 0 -1.762916 -1.143106 0.065349 18 1 0 1.636619 -1.193024 2.267638 19 1 0 2.314468 -0.599478 0.775189 20 35 0 -0.169894 2.026956 1.705021 21 1 0 -0.413104 -0.427339 1.771179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500393 0.000000 3 C 2.579759 1.551037 0.000000 4 C 3.797363 2.660847 1.529264 0.000000 5 H 4.598585 3.564217 2.151258 1.092797 0.000000 6 H 3.853798 2.967821 2.182271 1.090316 1.767347 7 H 4.319988 2.959527 2.185618 1.090392 1.767253 8 C 1.395553 2.503596 3.705431 5.046913 5.825829 9 C 2.424048 3.790809 4.866930 6.194905 6.917898 10 C 2.802396 4.302492 5.163201 6.351814 7.008464 11 C 2.420572 3.805677 4.426463 5.414334 6.030028 12 C 1.398352 2.533141 3.109495 4.057197 4.742353 13 H 2.153365 2.748272 2.911131 3.490470 4.110198 14 H 3.399271 4.674155 5.103234 5.912403 6.438362 15 H 3.885801 5.385875 6.212694 7.387137 8.008189 16 H 3.401736 4.649647 5.770228 7.145629 7.866563 17 H 2.147584 2.694460 3.957837 5.310415 6.102647 18 H 3.194615 2.133142 1.093932 2.145966 2.446589 19 H 2.543734 2.148666 1.091549 2.140238 2.441352 20 Br 2.875505 2.041009 3.014221 3.161471 4.254237 21 H 2.123856 1.084778 2.177249 3.298748 4.140771 6 7 8 9 10 6 H 0.000000 7 H 1.760255 0.000000 8 C 5.208405 5.460643 0.000000 9 C 6.237697 6.715511 1.391440 0.000000 10 C 6.204440 7.026099 2.408431 1.389348 0.000000 11 C 5.120169 6.184506 2.773985 2.405190 1.393317 12 C 3.807336 4.798991 2.402332 2.778936 2.411320 13 H 3.034882 4.324218 3.387707 3.862576 3.389756 14 H 5.476466 6.757938 3.857543 3.388236 2.150746 15 H 7.199597 8.089489 3.391918 2.149396 1.083406 16 H 7.251075 7.604452 2.146687 1.083511 2.149038 17 H 5.630861 5.545450 1.084509 2.146347 3.388899 18 H 3.067142 2.521759 4.031424 5.237996 5.718344 19 H 2.510446 3.064556 3.694893 4.625179 4.691760 20 Br 3.012562 3.011589 3.770708 4.914699 5.309272 21 H 3.814439 3.334247 2.559170 3.948365 4.761510 11 12 13 14 15 11 C 0.000000 12 C 1.387549 0.000000 13 H 2.140496 1.083743 0.000000 14 H 1.083579 2.142696 2.459119 0.000000 15 H 2.152082 3.392807 4.282608 2.479431 0.000000 16 H 3.390017 3.862429 4.946077 4.287445 2.479761 17 H 3.858474 3.386502 4.286328 4.942023 4.284925 18 H 5.166003 3.940292 3.897285 5.910276 6.753050 19 H 3.850294 2.665858 2.409283 4.410534 5.676636 20 Br 4.713347 3.513821 3.454439 5.428088 6.332356 21 H 4.543072 3.410402 3.787274 5.504733 5.823008 16 17 18 19 20 16 H 0.000000 17 H 2.466844 0.000000 18 H 6.017548 4.050853 0.000000 19 H 5.578299 4.174263 1.743325 0.000000 20 Br 5.736360 3.908393 3.734742 3.732934 0.000000 21 H 4.611841 2.290015 2.243683 2.908828 2.467202 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6116582 0.5633430 0.4958035 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.1876215249 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.96D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.000260 -0.000518 -0.000245 Rot= 1.000000 -0.000036 0.000010 -0.000092 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) = -2923.82759587 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000335495 -0.000989588 0.000176122 2 6 0.000284437 0.001215113 0.000199795 3 6 0.000466482 0.000148311 -0.001304400 4 6 -0.000411249 -0.000376219 0.000928215 5 1 0.000000991 0.000001242 0.000000027 6 1 -0.000001106 0.000000770 0.000001515 7 1 -0.000000302 -0.000001547 -0.000000832 8 6 -0.000000635 -0.000000531 0.000000066 9 6 0.000000851 0.000001044 -0.000001073 10 6 -0.000001043 -0.000000514 0.000000307 11 6 -0.000001289 0.000001001 0.000000307 12 6 -0.000001108 0.000002920 0.000001359 13 1 -0.000000654 0.000000522 0.000000966 14 1 -0.000000366 0.000001153 0.000001056 15 1 -0.000000579 0.000001102 -0.000000310 16 1 0.000000528 -0.000001384 -0.000000313 17 1 0.000000021 -0.000001297 -0.000001333 18 1 0.000002017 -0.000001921 0.000002654 19 1 -0.000004332 -0.000000227 -0.000002508 20 35 0.000000889 0.000001965 0.000001265 21 1 0.000001942 -0.000001915 -0.000002883 ------------------------------------------------------------------- Cartesian Forces: Max 0.001304400 RMS 0.000304297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000953385 RMS 0.000157195 Search for a local minimum. Step number 4 out of a maximum of 115 on scan point 22 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.04D-08 DEPred=-4.32D-08 R= 9.33D-01 Trust test= 9.33D-01 RLast= 2.76D-03 DXMaxT set to 8.28D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00235 0.00300 0.01288 0.01629 0.02065 Eigenvalues --- 0.02154 0.02195 0.02238 0.02268 0.02364 Eigenvalues --- 0.02652 0.02846 0.03579 0.04530 0.05081 Eigenvalues --- 0.05413 0.05655 0.08611 0.10153 0.11443 Eigenvalues --- 0.12245 0.13212 0.14442 0.15387 0.15760 Eigenvalues --- 0.15931 0.15998 0.16060 0.16328 0.18002 Eigenvalues --- 0.20851 0.21699 0.22108 0.22868 0.23080 Eigenvalues --- 0.25233 0.28986 0.31659 0.32215 0.33820 Eigenvalues --- 0.33989 0.34519 0.34600 0.34982 0.35234 Eigenvalues --- 0.35451 0.35574 0.35590 0.35629 0.35877 Eigenvalues --- 0.36784 0.42607 0.42714 0.46339 0.47274 Eigenvalues --- 0.484071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.50258184D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.86500 0.13108 0.00391 Iteration 1 RMS(Cart)= 0.00006241 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83533 -0.00000 -0.00000 0.00000 0.00000 2.83534 R2 2.63721 0.00000 -0.00000 0.00001 0.00000 2.63722 R3 2.64250 -0.00000 0.00000 -0.00001 -0.00000 2.64250 R4 2.93103 -0.00000 0.00001 -0.00002 -0.00001 2.93103 R5 3.85695 0.00000 -0.00002 0.00003 0.00001 3.85696 R6 2.04993 -0.00000 -0.00001 0.00000 -0.00000 2.04993 R7 2.88989 -0.00000 0.00001 -0.00001 -0.00000 2.88988 R8 2.06723 0.00000 -0.00000 0.00001 0.00001 2.06724 R9 2.06273 -0.00000 0.00000 -0.00000 -0.00000 2.06273 R10 2.06509 0.00000 0.00000 -0.00000 0.00000 2.06509 R11 2.06040 -0.00000 -0.00000 0.00000 -0.00000 2.06040 R12 2.06054 -0.00000 -0.00001 0.00000 -0.00000 2.06054 R13 2.62944 -0.00000 0.00000 -0.00000 -0.00000 2.62944 R14 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R15 2.62549 -0.00000 -0.00000 -0.00000 -0.00000 2.62548 R16 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R17 2.63299 0.00000 0.00000 -0.00000 0.00000 2.63299 R18 2.04734 0.00000 0.00000 -0.00000 0.00000 2.04734 R19 2.62209 0.00000 -0.00000 0.00000 0.00000 2.62209 R20 2.04767 -0.00000 -0.00000 -0.00000 -0.00000 2.04767 R21 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 A1 2.08762 -0.00000 -0.00001 0.00000 -0.00001 2.08761 A2 2.12554 0.00000 0.00000 0.00000 0.00001 2.12555 A3 2.06994 0.00000 0.00000 -0.00000 0.00000 2.06994 A4 2.01455 0.00001 -0.00002 0.00003 0.00000 2.01455 A5 1.87793 0.00034 0.00005 -0.00004 0.00000 1.87793 A6 1.90991 -0.00036 -0.00001 -0.00001 -0.00001 1.90989 A7 1.97914 0.00003 0.00000 -0.00001 -0.00001 1.97913 A8 1.92209 -0.00004 -0.00001 0.00001 0.00000 1.92209 A9 1.73976 0.00000 0.00000 0.00002 0.00002 1.73978 A10 2.08561 -0.00000 -0.00002 0.00000 -0.00001 2.08559 A11 1.85389 0.00001 0.00002 0.00000 0.00002 1.85391 A12 1.87665 -0.00002 -0.00003 -0.00000 -0.00003 1.87662 A13 1.89627 -0.00035 0.00000 -0.00002 -0.00002 1.89625 A14 1.89089 0.00035 0.00001 0.00003 0.00003 1.89093 A15 1.84689 -0.00000 0.00002 -0.00001 0.00001 1.84690 A16 1.90459 0.00000 0.00001 0.00001 0.00001 1.90460 A17 1.95013 0.00000 -0.00000 0.00001 0.00001 1.95014 A18 1.95477 -0.00000 0.00000 -0.00002 -0.00002 1.95476 A19 1.88678 -0.00000 -0.00000 0.00000 -0.00000 1.88678 A20 1.88654 -0.00000 0.00000 0.00000 0.00000 1.88654 A21 1.87877 -0.00000 -0.00001 0.00000 -0.00000 1.87876 A22 2.10948 0.00000 -0.00000 0.00000 0.00000 2.10948 A23 2.08485 0.00000 -0.00000 0.00001 0.00001 2.08485 A24 2.08886 -0.00000 0.00000 -0.00001 -0.00001 2.08885 A25 2.09468 -0.00000 -0.00000 0.00000 -0.00000 2.09468 A26 2.09077 -0.00000 0.00000 -0.00000 0.00000 2.09077 A27 2.09774 0.00000 -0.00000 0.00000 0.00000 2.09774 A28 2.08770 -0.00000 0.00000 -0.00000 -0.00000 2.08770 A29 2.09847 -0.00000 -0.00001 0.00000 -0.00000 2.09847 A30 2.09701 0.00000 0.00000 0.00000 0.00000 2.09701 A31 2.09874 0.00000 0.00000 0.00000 0.00000 2.09875 A32 2.09457 -0.00000 -0.00000 0.00000 0.00000 2.09457 A33 2.08987 -0.00000 -0.00000 -0.00000 -0.00001 2.08986 A34 2.10580 -0.00000 -0.00000 0.00000 -0.00000 2.10580 A35 2.09121 -0.00000 -0.00000 0.00000 -0.00000 2.09121 A36 2.08604 0.00000 0.00001 -0.00000 0.00001 2.08605 D1 2.25174 -0.00022 -0.00010 0.00001 -0.00009 2.25165 D2 -1.80203 0.00011 -0.00008 -0.00002 -0.00010 -1.80213 D3 0.07236 0.00011 -0.00006 -0.00003 -0.00008 0.07227 D4 -0.87572 -0.00022 -0.00010 0.00001 -0.00009 -0.87581 D5 1.35370 0.00011 -0.00008 -0.00002 -0.00010 1.35360 D6 -3.05510 0.00011 -0.00006 -0.00003 -0.00008 -3.05518 D7 -3.12169 0.00000 0.00002 -0.00000 0.00002 -3.12167 D8 0.02137 0.00000 0.00001 -0.00000 0.00001 0.02138 D9 0.00622 0.00000 0.00002 -0.00000 0.00002 0.00624 D10 -3.13391 0.00000 0.00001 -0.00000 0.00001 -3.13390 D11 3.12670 -0.00000 -0.00002 -0.00000 -0.00002 3.12668 D12 -0.03238 0.00000 -0.00001 0.00001 0.00000 -0.03238 D13 -0.00089 -0.00000 -0.00002 -0.00000 -0.00002 -0.00092 D14 3.12321 0.00000 -0.00001 0.00001 0.00000 3.12321 D15 2.19911 0.00095 -0.00000 0.00000 0.00000 2.19911 D16 -1.93430 0.00049 0.00001 -0.00002 -0.00001 -1.93432 D17 0.03667 0.00049 0.00003 -0.00004 -0.00001 0.03666 D18 0.02131 0.00044 -0.00004 0.00005 0.00000 0.02132 D19 2.17108 -0.00003 -0.00004 0.00003 -0.00001 2.17107 D20 -2.14114 -0.00003 -0.00002 0.00001 -0.00001 -2.14114 D21 -1.91102 0.00044 -0.00004 0.00002 -0.00002 -1.91103 D22 0.23875 -0.00002 -0.00003 0.00000 -0.00003 0.23872 D23 2.20972 -0.00002 -0.00001 -0.00001 -0.00003 2.20969 D24 3.12745 -0.00019 0.00012 -0.00001 0.00011 3.12756 D25 -1.07019 -0.00019 0.00012 0.00000 0.00012 -1.07007 D26 1.03930 -0.00019 0.00011 -0.00000 0.00011 1.03941 D27 0.99851 0.00010 0.00010 0.00000 0.00011 0.99862 D28 3.08405 0.00010 0.00011 0.00001 0.00012 3.08417 D29 -1.08964 0.00010 0.00010 0.00001 0.00011 -1.08953 D30 -1.00020 0.00010 0.00007 0.00001 0.00009 -1.00011 D31 1.08535 0.00010 0.00007 0.00003 0.00010 1.08545 D32 -3.08835 0.00010 0.00007 0.00002 0.00009 -3.08826 D33 -0.00650 -0.00000 -0.00001 0.00000 -0.00000 -0.00650 D34 3.13695 -0.00000 -0.00001 -0.00001 -0.00002 3.13693 D35 3.13363 0.00000 0.00000 0.00000 0.00001 3.13363 D36 -0.00611 -0.00000 -0.00000 -0.00001 -0.00001 -0.00613 D37 0.00135 -0.00000 -0.00001 0.00001 -0.00001 0.00135 D38 -3.13871 -0.00000 -0.00002 0.00002 -0.00000 -3.13871 D39 3.14109 0.00000 -0.00001 0.00002 0.00001 3.14110 D40 0.00102 0.00000 -0.00002 0.00003 0.00002 0.00104 D41 0.00393 0.00000 0.00002 -0.00001 0.00000 0.00393 D42 -3.13569 -0.00000 -0.00001 -0.00000 -0.00001 -3.13570 D43 -3.13919 0.00000 0.00002 -0.00003 -0.00000 -3.13919 D44 0.00438 -0.00000 0.00000 -0.00001 -0.00001 0.00437 D45 -0.00416 0.00000 0.00000 0.00001 0.00001 -0.00415 D46 -3.12832 -0.00000 -0.00001 -0.00000 -0.00001 -3.12833 D47 3.13546 0.00000 0.00002 -0.00000 0.00002 3.13548 D48 0.01131 0.00000 0.00001 -0.00002 -0.00000 0.01131 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000212 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-2.236856D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5004 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3956 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3984 -DE/DX = 0.0 ! ! R4 R(2,3) 1.551 -DE/DX = 0.0 ! ! R5 R(2,20) 2.041 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0848 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5293 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0939 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0915 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0903 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0904 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3914 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3933 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3875 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0837 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.6116 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.7847 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.5989 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.4253 -DE/DX = 0.0 ! ! A5 A(1,2,20) 107.5973 -DE/DX = 0.0003 ! ! A6 A(1,2,21) 109.4298 -DE/DX = -0.0004 ! ! A7 A(3,2,20) 113.3962 -DE/DX = 0.0 ! ! A8 A(3,2,21) 110.1276 -DE/DX = 0.0 ! ! A9 A(20,2,21) 99.6808 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.4964 -DE/DX = 0.0 ! ! A11 A(2,3,18) 106.2202 -DE/DX = 0.0 ! ! A12 A(2,3,19) 107.5242 -DE/DX = 0.0 ! ! A13 A(4,3,18) 108.648 -DE/DX = -0.0004 ! ! A14 A(4,3,19) 108.3401 -DE/DX = 0.0003 ! ! A15 A(18,3,19) 105.8191 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.1251 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.7343 -DE/DX = 0.0 ! ! A18 A(3,4,7) 112.0003 -DE/DX = 0.0 ! ! A19 A(5,4,6) 108.1046 -DE/DX = 0.0 ! ! A20 A(5,4,7) 108.0907 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.6455 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.8642 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.4529 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.6828 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.0162 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7922 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.1915 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.6165 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2336 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1498 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.2492 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0102 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.7405 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6535 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.8177 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.5213 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 129.0152 -DE/DX = -0.0002 ! ! D2 D(8,1,2,20) -103.2485 -DE/DX = 0.0001 ! ! D3 D(8,1,2,21) 4.1458 -DE/DX = 0.0001 ! ! D4 D(12,1,2,3) -50.1748 -DE/DX = -0.0002 ! ! D5 D(12,1,2,20) 77.5615 -DE/DX = 0.0001 ! ! D6 D(12,1,2,21) -175.0442 -DE/DX = 0.0001 ! ! D7 D(2,1,8,9) -178.8594 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.2246 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.3564 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.5596 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 179.1468 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -1.8554 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.0512 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 178.9467 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 126.0 -DE/DX = 0.001 ! ! D16 D(1,2,3,18) -110.8274 -DE/DX = 0.0005 ! ! D17 D(1,2,3,19) 2.1008 -DE/DX = 0.0005 ! ! D18 D(20,2,3,4) 1.2211 -DE/DX = 0.0004 ! ! D19 D(20,2,3,18) 124.3937 -DE/DX = 0.0 ! ! D20 D(20,2,3,19) -122.6781 -DE/DX = 0.0 ! ! D21 D(21,2,3,4) -109.4932 -DE/DX = 0.0004 ! ! D22 D(21,2,3,18) 13.6794 -DE/DX = 0.0 ! ! D23 D(21,2,3,19) 126.6076 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) 179.1896 -DE/DX = -0.0002 ! ! D25 D(2,3,4,6) -61.3175 -DE/DX = -0.0002 ! ! D26 D(2,3,4,7) 59.5474 -DE/DX = -0.0002 ! ! D27 D(18,3,4,5) 57.2104 -DE/DX = 0.0001 ! ! D28 D(18,3,4,6) 176.7032 -DE/DX = 0.0001 ! ! D29 D(18,3,4,7) -62.4318 -DE/DX = 0.0001 ! ! D30 D(19,3,4,5) -57.3071 -DE/DX = 0.0001 ! ! D31 D(19,3,4,6) 62.1857 -DE/DX = 0.0001 ! ! D32 D(19,3,4,7) -176.9493 -DE/DX = 0.0001 ! ! D33 D(1,8,9,10) -0.3722 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.7339 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.5435 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.3504 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 0.0775 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.835 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.971 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) 0.0584 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.2251 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.6618 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) -179.8623 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.2508 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) -0.2385 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -179.2392 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.6487 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.648 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01785866 RMS(Int)= 0.00823810 Iteration 2 RMS(Cart)= 0.00020981 RMS(Int)= 0.00823713 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00823713 Iteration 1 RMS(Cart)= 0.01156549 RMS(Int)= 0.00535164 Iteration 2 RMS(Cart)= 0.00749969 RMS(Int)= 0.00592944 Iteration 3 RMS(Cart)= 0.00486645 RMS(Int)= 0.00681024 Iteration 4 RMS(Cart)= 0.00315930 RMS(Int)= 0.00752458 Iteration 5 RMS(Cart)= 0.00205169 RMS(Int)= 0.00803231 Iteration 6 RMS(Cart)= 0.00133270 RMS(Int)= 0.00837713 Iteration 7 RMS(Cart)= 0.00086580 RMS(Int)= 0.00860668 Iteration 8 RMS(Cart)= 0.00056253 RMS(Int)= 0.00875798 Iteration 9 RMS(Cart)= 0.00036551 RMS(Int)= 0.00885714 Iteration 10 RMS(Cart)= 0.00023751 RMS(Int)= 0.00892193 Iteration 11 RMS(Cart)= 0.00015433 RMS(Int)= 0.00896417 Iteration 12 RMS(Cart)= 0.00010029 RMS(Int)= 0.00899168 Iteration 13 RMS(Cart)= 0.00006517 RMS(Int)= 0.00900958 Iteration 14 RMS(Cart)= 0.00004235 RMS(Int)= 0.00902123 Iteration 15 RMS(Cart)= 0.00002752 RMS(Int)= 0.00902880 Iteration 16 RMS(Cart)= 0.00001788 RMS(Int)= 0.00903372 Iteration 17 RMS(Cart)= 0.00001162 RMS(Int)= 0.00903692 Iteration 18 RMS(Cart)= 0.00000755 RMS(Int)= 0.00903900 Iteration 19 RMS(Cart)= 0.00000491 RMS(Int)= 0.00904035 Iteration 20 RMS(Cart)= 0.00000319 RMS(Int)= 0.00904123 Iteration 21 RMS(Cart)= 0.00000207 RMS(Int)= 0.00904180 Iteration 22 RMS(Cart)= 0.00000135 RMS(Int)= 0.00904217 Iteration 23 RMS(Cart)= 0.00000088 RMS(Int)= 0.00904241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068208 -0.033416 -0.286774 2 6 0 0.357900 0.161092 1.172511 3 6 0 1.777532 -0.261316 1.632888 4 6 0 2.601279 0.689933 2.502512 5 1 0 3.550573 0.211689 2.756204 6 1 0 2.820331 1.623875 1.983790 7 1 0 2.089278 0.940324 3.432301 8 6 0 -1.070242 -0.740854 -0.675495 9 6 0 -1.351596 -0.956975 -2.020972 10 6 0 -0.498314 -0.459491 -2.998090 11 6 0 0.638080 0.253530 -2.621779 12 6 0 0.919613 0.462228 -1.279188 13 1 0 1.800107 1.029086 -1.000014 14 1 0 1.305032 0.649091 -3.378669 15 1 0 -0.715401 -0.623407 -4.046811 16 1 0 -2.238151 -1.512348 -2.303138 17 1 0 -1.743931 -1.125226 0.082525 18 1 0 1.650954 -1.180021 2.213182 19 1 0 2.338804 -0.546994 0.741320 20 35 0 -0.149959 2.057946 1.729318 21 1 0 -0.390540 -0.397717 1.724208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500422 0.000000 3 C 2.580471 1.551042 0.000000 4 C 3.836639 2.661076 1.529601 0.000000 5 H 4.631054 3.564240 2.151568 1.092811 0.000000 6 H 3.933988 2.976823 2.182774 1.090552 1.767525 7 H 4.343319 2.951530 2.186095 1.090573 1.767314 8 C 1.395579 2.503641 3.697081 5.062306 5.834023 9 C 2.424096 3.790881 4.860666 6.228919 6.943950 10 C 2.802449 4.302573 5.163788 6.417575 7.067946 11 C 2.420608 3.805743 4.434593 5.504812 6.116132 12 C 1.398370 2.533186 3.120854 4.145010 4.823807 13 H 2.153392 2.748315 2.932204 3.608959 4.223913 14 H 3.399318 4.674231 5.115447 6.022476 6.547553 15 H 3.885873 5.385976 6.213277 7.457805 8.073224 16 H 3.401802 4.649733 5.760477 7.166896 7.878996 17 H 2.147621 2.694508 3.943433 5.294524 6.080104 18 H 3.173258 2.133910 1.093976 2.117441 2.416667 19 H 2.544867 2.147392 1.091573 2.168104 2.470575 20 Br 2.913077 2.041080 3.017200 3.168375 4.261115 21 H 2.094568 1.084804 2.174278 3.277152 4.119316 6 7 8 9 10 6 H 0.000000 7 H 1.760643 0.000000 8 C 5.272599 5.448203 0.000000 9 C 6.332762 6.721424 1.391465 0.000000 10 C 6.338213 7.071424 2.408467 1.389367 0.000000 11 C 5.277436 6.263350 2.774020 2.405224 1.393342 12 C 3.950846 4.877994 2.402368 2.778987 2.411370 13 H 3.209006 4.442625 3.387758 3.862645 3.389824 14 H 5.657058 6.862155 3.857593 3.388283 2.150779 15 H 7.343012 8.139325 3.391973 2.149427 1.083426 16 H 7.334977 7.591937 2.146727 1.083530 2.149069 17 H 5.657283 5.493723 1.084524 2.146377 3.388946 18 H 3.046620 2.484803 3.992772 5.195489 5.682945 19 H 2.547209 3.084762 3.696829 4.627893 4.694687 20 Br 3.012606 3.027113 3.803068 4.959672 5.367236 21 H 3.803145 3.295062 2.517600 3.906759 4.723931 11 12 13 14 15 11 C 0.000000 12 C 1.387576 0.000000 13 H 2.140541 1.083761 0.000000 14 H 1.083594 2.142729 2.459166 0.000000 15 H 2.152126 3.392876 4.282696 2.479479 0.000000 16 H 3.390069 3.862499 4.946166 4.287509 2.479795 17 H 3.858524 3.386552 4.286392 4.942089 4.284987 18 H 5.143718 3.927912 3.902182 5.893565 6.715428 19 H 3.852758 2.667412 2.409662 4.412892 5.679808 20 Br 4.775873 3.569511 3.508641 5.494852 6.393203 21 H 4.513290 3.387683 3.775724 5.478150 5.784560 16 17 18 19 20 16 H 0.000000 17 H 2.466882 0.000000 18 H 5.969316 4.008484 0.000000 19 H 5.581143 4.175774 1.743627 0.000000 20 Br 5.776526 3.922405 3.736555 3.735745 0.000000 21 H 4.568981 2.248568 2.240267 2.904767 2.467425 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6213986 0.5528219 0.4870586 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 743.4556164769 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.02D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.007378 0.023791 0.011837 Rot= 0.999997 0.001108 -0.001253 0.002002 Ang= 0.30 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82731351 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001457258 0.003125303 -0.000682109 2 6 -0.002911152 -0.004293800 0.001959155 3 6 -0.001226833 -0.000907098 0.002499540 4 6 0.001067169 0.001470465 -0.002719914 5 1 -0.000028778 0.000011572 -0.000000898 6 1 0.000273417 0.000213625 0.000390425 7 1 -0.000323575 -0.000388694 -0.000361330 8 6 -0.000077003 0.000098664 -0.000061170 9 6 0.000022897 -0.000109382 0.000164275 10 6 0.000155506 0.000098880 0.000066853 11 6 0.000111417 -0.000027858 -0.000245410 12 6 -0.000290966 0.000166677 -0.000228686 13 1 0.000009005 0.000022242 0.000089157 14 1 -0.000020006 -0.000016296 -0.000034669 15 1 -0.000004652 0.000008893 0.000012632 16 1 0.000019458 0.000003576 0.000019121 17 1 -0.000047105 0.000017443 -0.000001147 18 1 -0.001583809 -0.001780809 -0.002286279 19 1 0.002099167 0.002116871 0.001184612 20 35 0.000703978 -0.001090127 -0.002746084 21 1 0.000594605 0.001259856 0.002981924 ------------------------------------------------------------------- Cartesian Forces: Max 0.004293800 RMS 0.001288815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002971286 RMS 0.000869723 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 23 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00234 0.00300 0.01290 0.01629 0.02065 Eigenvalues --- 0.02153 0.02195 0.02238 0.02268 0.02364 Eigenvalues --- 0.02651 0.02846 0.03573 0.04587 0.05026 Eigenvalues --- 0.05415 0.05654 0.08590 0.10099 0.11464 Eigenvalues --- 0.12261 0.13219 0.14432 0.15385 0.15755 Eigenvalues --- 0.15931 0.15997 0.16059 0.16327 0.18068 Eigenvalues --- 0.20853 0.21703 0.22109 0.22863 0.23073 Eigenvalues --- 0.25315 0.28983 0.31676 0.32240 0.33803 Eigenvalues --- 0.33985 0.34518 0.34599 0.34983 0.35234 Eigenvalues --- 0.35451 0.35574 0.35590 0.35629 0.35880 Eigenvalues --- 0.36778 0.42610 0.42715 0.46338 0.47274 Eigenvalues --- 0.484091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.37573493D-03 EMin= 2.34402166D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02608770 RMS(Int)= 0.00070581 Iteration 2 RMS(Cart)= 0.00074282 RMS(Int)= 0.00017442 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00017442 Iteration 1 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000154 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83539 0.00018 0.00000 0.00008 0.00008 2.83547 R2 2.63726 -0.00005 0.00000 0.00013 0.00013 2.63740 R3 2.64254 0.00018 0.00000 -0.00011 -0.00011 2.64243 R4 2.93104 -0.00033 0.00000 -0.00214 -0.00214 2.92890 R5 3.85708 -0.00194 0.00000 0.00276 0.00276 3.85985 R6 2.04998 0.00046 0.00000 0.00012 0.00012 2.05010 R7 2.89053 -0.00019 0.00000 -0.00126 -0.00126 2.88926 R8 2.06731 0.00047 0.00000 0.00076 0.00076 2.06807 R9 2.06277 -0.00044 0.00000 -0.00045 -0.00045 2.06232 R10 2.06511 -0.00003 0.00000 -0.00009 -0.00009 2.06502 R11 2.06084 0.00005 0.00000 -0.00126 -0.00126 2.05959 R12 2.06088 -0.00025 0.00000 0.00046 0.00046 2.06134 R13 2.62949 -0.00012 0.00000 -0.00010 -0.00010 2.62939 R14 2.04945 0.00002 0.00000 -0.00003 -0.00003 2.04942 R15 2.62552 0.00013 0.00000 -0.00011 -0.00011 2.62541 R16 2.04758 -0.00002 0.00000 -0.00003 -0.00003 2.04755 R17 2.63303 -0.00012 0.00000 -0.00003 -0.00003 2.63301 R18 2.04738 -0.00001 0.00000 -0.00005 -0.00005 2.04733 R19 2.62214 0.00008 0.00000 -0.00010 -0.00010 2.62204 R20 2.04770 0.00001 0.00000 -0.00005 -0.00005 2.04765 R21 2.04801 0.00004 0.00000 -0.00015 -0.00015 2.04786 A1 2.08761 -0.00008 0.00000 -0.00065 -0.00065 2.08696 A2 2.12555 0.00014 0.00000 0.00087 0.00087 2.12642 A3 2.06994 -0.00006 0.00000 -0.00021 -0.00021 2.06973 A4 2.01539 -0.00046 0.00000 -0.00234 -0.00296 2.01243 A5 1.91533 -0.00297 0.00000 -0.04164 -0.04181 1.87352 A6 1.86987 0.00293 0.00000 0.04275 0.04270 1.91257 A7 1.98216 0.00161 0.00000 -0.00348 -0.00416 1.97800 A8 1.91797 -0.00108 0.00000 0.00803 0.00757 1.92554 A9 1.73992 0.00022 0.00000 0.00147 0.00202 1.74195 A10 2.08552 -0.00057 0.00000 -0.00069 -0.00099 2.08453 A11 1.85485 -0.00173 0.00000 -0.00599 -0.00632 1.84853 A12 1.87493 0.00217 0.00000 0.00789 0.00751 1.88244 A13 1.85771 0.00286 0.00000 0.04076 0.04087 1.89859 A14 1.92859 -0.00252 0.00000 -0.03851 -0.03840 1.89019 A15 1.84727 -0.00015 0.00000 -0.00188 -0.00145 1.84582 A16 1.90460 0.00002 0.00000 0.00002 0.00002 1.90461 A17 1.95017 0.00094 0.00000 -0.00201 -0.00201 1.94816 A18 1.95483 -0.00101 0.00000 0.00121 0.00121 1.95604 A19 1.88674 -0.00028 0.00000 0.00126 0.00126 1.88801 A20 1.88639 0.00031 0.00000 -0.00064 -0.00064 1.88575 A21 1.87885 0.00003 0.00000 0.00021 0.00021 1.87906 A22 2.10948 -0.00003 0.00000 0.00023 0.00023 2.10971 A23 2.08485 0.00004 0.00000 -0.00001 -0.00001 2.08484 A24 2.08885 -0.00001 0.00000 -0.00022 -0.00022 2.08863 A25 2.09468 0.00007 0.00000 -0.00010 -0.00010 2.09458 A26 2.09077 -0.00005 0.00000 -0.00003 -0.00003 2.09074 A27 2.09774 -0.00002 0.00000 0.00013 0.00013 2.09786 A28 2.08770 0.00008 0.00000 -0.00010 -0.00010 2.08760 A29 2.09847 -0.00004 0.00000 0.00010 0.00010 2.09857 A30 2.09702 -0.00004 0.00000 -0.00000 -0.00000 2.09701 A31 2.09875 -0.00018 0.00000 0.00019 0.00019 2.09894 A32 2.09457 0.00005 0.00000 0.00005 0.00005 2.09462 A33 2.08986 0.00013 0.00000 -0.00023 -0.00023 2.08963 A34 2.10580 0.00013 0.00000 -0.00001 -0.00002 2.10578 A35 2.09121 -0.00015 0.00000 0.00023 0.00023 2.09143 A36 2.08605 0.00002 0.00000 -0.00024 -0.00024 2.08581 D1 2.22681 0.00042 0.00000 0.01518 0.01509 2.24190 D2 -1.78909 -0.00045 0.00000 -0.03011 -0.02961 -1.81870 D3 0.08407 -0.00011 0.00000 -0.02636 -0.02677 0.05730 D4 -0.90064 0.00039 0.00000 0.01446 0.01437 -0.88627 D5 1.36664 -0.00047 0.00000 -0.03083 -0.03033 1.33631 D6 -3.04338 -0.00014 0.00000 -0.02707 -0.02749 -3.07087 D7 -3.12167 0.00007 0.00000 -0.00052 -0.00052 -3.12219 D8 0.02138 0.00002 0.00000 -0.00050 -0.00050 0.02089 D9 0.00624 0.00010 0.00000 0.00018 0.00018 0.00642 D10 -3.13390 0.00005 0.00000 0.00021 0.00021 -3.13369 D11 3.12668 -0.00006 0.00000 0.00099 0.00099 3.12767 D12 -0.03238 -0.00001 0.00000 -0.00080 -0.00080 -0.03319 D13 -0.00092 -0.00009 0.00000 0.00028 0.00028 -0.00063 D14 3.12321 -0.00004 0.00000 -0.00151 -0.00151 3.12170 D15 2.30383 -0.00282 0.00000 0.00000 0.00000 2.30383 D16 -1.88055 -0.00084 0.00000 0.04876 0.04871 -1.83184 D17 0.09052 -0.00084 0.00000 0.04739 0.04746 0.13798 D18 0.06937 0.00037 0.00000 0.06560 0.06561 0.13497 D19 2.16817 0.00235 0.00000 0.11436 0.11431 2.28248 D20 -2.14395 0.00235 0.00000 0.11299 0.11307 -2.03088 D21 -1.86235 -0.00014 0.00000 0.06088 0.06087 -1.80148 D22 0.23645 0.00185 0.00000 0.10964 0.10958 0.34603 D23 2.20752 0.00185 0.00000 0.10827 0.10833 2.31585 D24 3.10619 -0.00034 0.00000 0.00410 0.00408 3.11026 D25 -1.09147 -0.00009 0.00000 0.00442 0.00440 -1.08707 D26 1.01818 -0.00010 0.00000 0.00412 0.00410 1.02229 D27 1.00882 -0.00001 0.00000 -0.02113 -0.02137 0.98746 D28 3.09435 0.00024 0.00000 -0.02080 -0.02104 3.07331 D29 -1.07918 0.00023 0.00000 -0.02110 -0.02134 -1.10052 D30 -0.98899 -0.00014 0.00000 -0.02210 -0.02184 -1.01083 D31 1.09654 0.00010 0.00000 -0.02177 -0.02151 1.07502 D32 -3.07699 0.00010 0.00000 -0.02207 -0.02181 -3.09881 D33 -0.00650 -0.00005 0.00000 -0.00028 -0.00028 -0.00678 D34 3.13693 -0.00004 0.00000 -0.00006 -0.00006 3.13687 D35 3.13363 -0.00001 0.00000 -0.00031 -0.00031 3.13332 D36 -0.00613 0.00001 0.00000 -0.00008 -0.00008 -0.00621 D37 0.00135 -0.00000 0.00000 -0.00008 -0.00008 0.00126 D38 -3.13871 0.00001 0.00000 0.00056 0.00056 -3.13815 D39 3.14110 -0.00002 0.00000 -0.00031 -0.00031 3.14079 D40 0.00104 -0.00000 0.00000 0.00034 0.00034 0.00137 D41 0.00393 0.00001 0.00000 0.00055 0.00055 0.00448 D42 -3.13570 0.00001 0.00000 0.00070 0.00070 -3.13500 D43 -3.13919 -0.00000 0.00000 -0.00010 -0.00010 -3.13929 D44 0.00437 -0.00000 0.00000 0.00006 0.00006 0.00442 D45 -0.00415 0.00004 0.00000 -0.00065 -0.00065 -0.00480 D46 -3.12833 -0.00001 0.00000 0.00114 0.00114 -3.12719 D47 3.13548 0.00003 0.00000 -0.00080 -0.00080 3.13468 D48 0.01131 -0.00002 0.00000 0.00098 0.00098 0.01229 Item Value Threshold Converged? Maximum Force 0.002282 0.000450 NO RMS Force 0.000738 0.000300 NO Maximum Displacement 0.147697 0.001800 NO RMS Displacement 0.026110 0.001200 NO Predicted change in Energy=-7.400293D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066338 -0.043453 -0.280272 2 6 0 0.353954 0.144248 1.180359 3 6 0 1.778334 -0.266061 1.633130 4 6 0 2.592714 0.687755 2.507575 5 1 0 3.549802 0.220445 2.751986 6 1 0 2.794632 1.628472 1.995588 7 1 0 2.082821 0.922766 3.442808 8 6 0 -1.073988 -0.745726 -0.673089 9 6 0 -1.354868 -0.955593 -2.019601 10 6 0 -0.499320 -0.456611 -2.993888 11 6 0 0.638695 0.251641 -2.613544 12 6 0 0.920016 0.453620 -1.269936 13 1 0 1.801292 1.017765 -0.988051 14 1 0 1.307192 0.648970 -3.368106 15 1 0 -0.716125 -0.615107 -4.043474 16 1 0 -2.242904 -1.507073 -2.304681 17 1 0 -1.749676 -1.131038 0.082649 18 1 0 1.662719 -1.217095 2.162115 19 1 0 2.361248 -0.493255 0.738926 20 35 0 -0.119909 2.074477 1.651160 21 1 0 -0.393407 -0.378119 1.768171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500466 0.000000 3 C 2.577128 1.549907 0.000000 4 C 3.832666 2.658749 1.528932 0.000000 5 H 4.625878 3.562199 2.150960 1.092763 0.000000 6 H 3.926635 2.970594 2.180251 1.089886 1.767756 7 H 4.342938 2.951906 2.186540 1.090817 1.767065 8 C 1.395649 2.503267 3.699252 5.061245 5.834729 9 C 2.424272 3.790708 4.861569 6.227304 6.943119 10 C 2.802567 4.302726 5.160747 6.413762 7.061789 11 C 2.420503 3.806089 4.427305 5.498568 6.104460 12 C 1.398314 2.533788 3.111662 4.137913 4.811029 13 H 2.153415 2.749513 2.918788 3.599258 4.204864 14 H 3.399101 4.674606 5.106037 6.014790 6.532110 15 H 3.885966 5.386105 6.210313 7.454000 8.066881 16 H 3.401913 4.649305 5.763403 7.166469 7.880967 17 H 2.147664 2.693804 3.949560 5.295717 6.085748 18 H 3.145015 2.128371 1.094375 2.147716 2.444494 19 H 2.551019 2.151860 1.091333 2.139272 2.444267 20 Br 2.872411 2.042543 3.013597 3.164612 4.256293 21 H 2.125908 1.084868 2.178818 3.255721 4.107927 6 7 8 9 10 6 H 0.000000 7 H 1.760438 0.000000 8 C 5.265442 5.448846 0.000000 9 C 6.325938 6.721894 1.391414 0.000000 10 C 6.331869 7.071152 2.408306 1.389309 0.000000 11 C 5.271416 6.262213 2.773696 2.405094 1.393327 12 C 3.944377 4.876696 2.402230 2.779024 2.411441 13 H 3.203403 4.440810 3.387674 3.862587 3.389688 14 H 5.651647 6.860402 3.857241 3.388163 2.150775 15 H 7.336848 8.139016 3.391847 2.149415 1.083401 16 H 7.328078 7.592736 2.146649 1.083516 2.149083 17 H 5.650218 5.495162 1.084509 2.146185 3.388705 18 H 3.066954 2.528965 3.968644 5.163425 5.642438 19 H 2.503747 3.064901 3.722684 4.651101 4.702987 20 Br 2.968518 3.064060 3.777028 4.917411 5.303473 21 H 3.773820 3.260125 2.560875 3.950330 4.763883 11 12 13 14 15 11 C 0.000000 12 C 1.387523 0.000000 13 H 2.140282 1.083682 0.000000 14 H 1.083569 2.142518 2.458619 0.000000 15 H 2.152090 3.392882 4.282438 2.479481 0.000000 16 H 3.389997 3.862522 4.946093 4.287490 2.479931 17 H 3.858183 3.386426 4.286388 4.941718 4.284776 18 H 5.100268 3.888684 3.864886 5.847387 6.673127 19 H 3.842020 2.647498 2.362029 4.391289 5.688271 20 Br 4.699565 3.498774 3.431193 5.409410 6.325993 21 H 4.545466 3.412764 3.789717 5.507113 5.825422 16 17 18 19 20 16 H 0.000000 17 H 2.466581 0.000000 18 H 5.940559 3.997001 0.000000 19 H 5.611558 4.211551 1.742801 0.000000 20 Br 5.743107 3.923224 3.777999 3.685317 0.000000 21 H 4.613383 2.290707 2.255376 2.942911 2.470571 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6195405 0.5609260 0.4951264 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.0045505697 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.98D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.004094 0.004736 -0.032903 Rot= 0.999962 0.005879 0.001591 0.006177 Ang= 0.99 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82805358 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000597231 -0.001864177 0.000307166 2 6 0.000754558 0.001930077 0.000243123 3 6 0.000508252 0.000452866 -0.002104973 4 6 -0.000876077 -0.000753226 0.001628186 5 1 0.000006000 0.000009995 0.000045952 6 1 0.000032075 -0.000006286 -0.000006631 7 1 -0.000011373 0.000025156 0.000010330 8 6 0.000031214 -0.000015652 0.000032712 9 6 -0.000009239 -0.000006959 -0.000039105 10 6 -0.000017215 0.000014845 0.000004582 11 6 0.000002705 -0.000010114 0.000033934 12 6 0.000006777 0.000011160 -0.000055080 13 1 -0.000024085 0.000011777 0.000006191 14 1 -0.000000586 -0.000002528 -0.000005924 15 1 0.000000295 -0.000009356 -0.000003019 16 1 0.000002151 0.000007205 -0.000006627 17 1 0.000000881 -0.000000497 0.000005981 18 1 -0.000010259 -0.000149542 -0.000226484 19 1 0.000017363 0.000214241 -0.000088248 20 35 0.000140569 -0.000019254 -0.000024789 21 1 0.000043225 0.000160269 0.000242724 ------------------------------------------------------------------- Cartesian Forces: Max 0.002104973 RMS 0.000525677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001779264 RMS 0.000302739 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 23 out of 61 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= -7.40D-04 DEPred=-7.40D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 1.3931D+00 8.2537D-01 Trust test= 1.00D+00 RLast= 2.75D-01 DXMaxT set to 8.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00300 0.01294 0.01628 0.02065 Eigenvalues --- 0.02154 0.02195 0.02238 0.02268 0.02364 Eigenvalues --- 0.02652 0.02846 0.03573 0.04533 0.05113 Eigenvalues --- 0.05423 0.05657 0.08584 0.10129 0.11448 Eigenvalues --- 0.12249 0.13212 0.14446 0.15388 0.15758 Eigenvalues --- 0.15931 0.15997 0.16058 0.16322 0.18007 Eigenvalues --- 0.20858 0.21697 0.22106 0.22864 0.23078 Eigenvalues --- 0.25213 0.28998 0.31665 0.32219 0.33807 Eigenvalues --- 0.33991 0.34527 0.34599 0.34981 0.35232 Eigenvalues --- 0.35451 0.35574 0.35590 0.35629 0.35883 Eigenvalues --- 0.36842 0.42607 0.42714 0.46339 0.47273 Eigenvalues --- 0.484091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.61754472D-06 EMin= 2.34632365D-03 Quartic linear search produced a step of 0.07263. Iteration 1 RMS(Cart)= 0.00333730 RMS(Int)= 0.00001618 Iteration 2 RMS(Cart)= 0.00000859 RMS(Int)= 0.00001394 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001394 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83547 0.00008 0.00001 -0.00014 -0.00013 2.83534 R2 2.63740 -0.00000 0.00001 -0.00005 -0.00004 2.63736 R3 2.64243 0.00002 -0.00001 0.00011 0.00010 2.64253 R4 2.92890 -0.00047 -0.00016 -0.00153 -0.00169 2.92721 R5 3.85985 -0.00006 0.00020 0.00177 0.00197 3.86182 R6 2.05010 0.00002 0.00001 -0.00001 -0.00000 2.05010 R7 2.88926 0.00006 -0.00009 0.00020 0.00011 2.88937 R8 2.06807 0.00002 0.00005 -0.00011 -0.00005 2.06801 R9 2.06232 0.00004 -0.00003 0.00033 0.00030 2.06262 R10 2.06502 0.00001 -0.00001 0.00008 0.00007 2.06509 R11 2.05959 0.00000 -0.00009 -0.00003 -0.00012 2.05947 R12 2.06134 0.00002 0.00003 0.00007 0.00010 2.06145 R13 2.62939 0.00003 -0.00001 0.00017 0.00017 2.62956 R14 2.04942 0.00000 -0.00000 0.00000 0.00000 2.04943 R15 2.62541 -0.00002 -0.00001 -0.00011 -0.00012 2.62530 R16 2.04755 -0.00000 -0.00000 -0.00002 -0.00002 2.04753 R17 2.63301 0.00000 -0.00000 0.00010 0.00010 2.63311 R18 2.04733 0.00000 -0.00000 0.00001 0.00001 2.04734 R19 2.62204 -0.00001 -0.00001 -0.00016 -0.00017 2.62187 R20 2.04765 0.00000 -0.00000 0.00002 0.00002 2.04766 R21 2.04786 -0.00001 -0.00001 -0.00003 -0.00004 2.04783 A1 2.08696 -0.00005 -0.00005 -0.00023 -0.00027 2.08669 A2 2.12642 0.00006 0.00006 0.00020 0.00027 2.12669 A3 2.06973 -0.00001 -0.00002 0.00001 -0.00000 2.06973 A4 2.01243 0.00007 -0.00022 0.00042 0.00016 2.01259 A5 1.87352 0.00074 -0.00304 0.00117 -0.00188 1.87164 A6 1.91257 -0.00058 0.00310 0.00047 0.00357 1.91614 A7 1.97800 -0.00014 -0.00030 -0.00132 -0.00168 1.97633 A8 1.92554 -0.00013 0.00055 0.00053 0.00104 1.92658 A9 1.74195 0.00002 0.00015 -0.00149 -0.00130 1.74065 A10 2.08453 -0.00025 -0.00007 -0.00037 -0.00047 2.08406 A11 1.84853 0.00005 -0.00046 0.00154 0.00105 1.84958 A12 1.88244 0.00001 0.00055 -0.00210 -0.00159 1.88085 A13 1.89859 -0.00047 0.00297 0.00124 0.00422 1.90280 A14 1.89019 0.00070 -0.00279 -0.00023 -0.00302 1.88718 A15 1.84582 -0.00004 -0.00011 -0.00002 -0.00009 1.84574 A16 1.90461 0.00004 0.00000 0.00038 0.00038 1.90500 A17 1.94816 0.00000 -0.00015 -0.00071 -0.00085 1.94731 A18 1.95604 0.00000 0.00009 0.00071 0.00079 1.95683 A19 1.88801 -0.00002 0.00009 -0.00012 -0.00002 1.88798 A20 1.88575 -0.00003 -0.00005 -0.00031 -0.00035 1.88540 A21 1.87906 -0.00001 0.00002 0.00002 0.00004 1.87909 A22 2.10971 0.00001 0.00002 0.00004 0.00005 2.10977 A23 2.08484 -0.00001 -0.00000 -0.00007 -0.00007 2.08476 A24 2.08863 0.00000 -0.00002 0.00004 0.00002 2.08865 A25 2.09458 -0.00001 -0.00001 -0.00007 -0.00008 2.09450 A26 2.09074 0.00001 -0.00000 0.00007 0.00006 2.09080 A27 2.09786 -0.00000 0.00001 0.00000 0.00001 2.09788 A28 2.08760 -0.00000 -0.00001 -0.00001 -0.00002 2.08758 A29 2.09857 -0.00000 0.00001 0.00003 0.00004 2.09861 A30 2.09701 0.00000 -0.00000 -0.00002 -0.00002 2.09699 A31 2.09894 0.00001 0.00001 0.00012 0.00013 2.09907 A32 2.09462 -0.00001 0.00000 -0.00012 -0.00012 2.09450 A33 2.08963 -0.00000 -0.00002 0.00001 -0.00001 2.08962 A34 2.10578 -0.00000 -0.00000 -0.00008 -0.00009 2.10570 A35 2.09143 -0.00001 0.00002 -0.00008 -0.00006 2.09137 A36 2.08581 0.00001 -0.00002 0.00015 0.00013 2.08594 D1 2.24190 -0.00037 0.00110 -0.00340 -0.00231 2.23959 D2 -1.81870 0.00010 -0.00215 -0.00388 -0.00600 -1.82470 D3 0.05730 0.00023 -0.00194 -0.00484 -0.00681 0.05049 D4 -0.88627 -0.00037 0.00104 -0.00267 -0.00163 -0.88790 D5 1.33631 0.00010 -0.00220 -0.00315 -0.00532 1.33100 D6 -3.07087 0.00023 -0.00200 -0.00411 -0.00614 -3.07701 D7 -3.12219 -0.00000 -0.00004 0.00035 0.00031 -3.12187 D8 0.02089 0.00000 -0.00004 0.00058 0.00054 0.02143 D9 0.00642 -0.00000 0.00001 -0.00035 -0.00034 0.00608 D10 -3.13369 0.00000 0.00002 -0.00013 -0.00011 -3.13380 D11 3.12767 -0.00001 0.00007 -0.00061 -0.00054 3.12713 D12 -0.03319 -0.00001 -0.00006 -0.00117 -0.00123 -0.03442 D13 -0.00063 -0.00000 0.00002 0.00012 0.00014 -0.00050 D14 3.12170 -0.00001 -0.00011 -0.00044 -0.00055 3.12114 D15 2.30383 0.00178 0.00000 0.00000 0.00000 2.30383 D16 -1.83184 0.00100 0.00354 0.00273 0.00627 -1.82558 D17 0.13798 0.00099 0.00345 0.00250 0.00595 0.14394 D18 0.13497 0.00082 0.00477 -0.00084 0.00393 0.13890 D19 2.28248 0.00004 0.00830 0.00190 0.01020 2.29268 D20 -2.03088 0.00003 0.00821 0.00167 0.00988 -2.02100 D21 -1.80148 0.00094 0.00442 0.00141 0.00583 -1.79565 D22 0.34603 0.00017 0.00796 0.00415 0.01210 0.35813 D23 2.31585 0.00015 0.00787 0.00391 0.01179 2.32764 D24 3.11026 -0.00035 0.00030 -0.00464 -0.00434 3.10592 D25 -1.08707 -0.00035 0.00032 -0.00497 -0.00465 -1.09172 D26 1.02229 -0.00035 0.00030 -0.00495 -0.00465 1.01763 D27 0.98746 0.00019 -0.00155 -0.00755 -0.00912 0.97833 D28 3.07331 0.00019 -0.00153 -0.00789 -0.00944 3.06387 D29 -1.10052 0.00019 -0.00155 -0.00786 -0.00943 -1.10995 D30 -1.01083 0.00011 -0.00159 -0.00805 -0.00962 -1.02045 D31 1.07502 0.00011 -0.00156 -0.00839 -0.00993 1.06509 D32 -3.09881 0.00011 -0.00158 -0.00837 -0.00993 -3.10874 D33 -0.00678 0.00001 -0.00002 0.00033 0.00031 -0.00648 D34 3.13687 0.00000 -0.00000 0.00041 0.00041 3.13727 D35 3.13332 0.00000 -0.00002 0.00010 0.00008 3.13340 D36 -0.00621 0.00000 -0.00001 0.00018 0.00017 -0.00603 D37 0.00126 -0.00000 -0.00001 -0.00006 -0.00007 0.00120 D38 -3.13815 -0.00001 0.00004 -0.00033 -0.00029 -3.13844 D39 3.14079 -0.00000 -0.00002 -0.00014 -0.00016 3.14062 D40 0.00137 -0.00001 0.00002 -0.00041 -0.00038 0.00099 D41 0.00448 -0.00000 0.00004 -0.00018 -0.00014 0.00434 D42 -3.13500 -0.00000 0.00005 0.00000 0.00005 -3.13494 D43 -3.13929 0.00000 -0.00001 0.00009 0.00008 -3.13921 D44 0.00442 0.00000 0.00000 0.00027 0.00027 0.00470 D45 -0.00480 0.00001 -0.00005 0.00015 0.00010 -0.00470 D46 -3.12719 0.00001 0.00008 0.00071 0.00079 -3.12640 D47 3.13468 0.00000 -0.00006 -0.00003 -0.00009 3.13459 D48 0.01229 0.00001 0.00007 0.00053 0.00060 0.01289 Item Value Threshold Converged? Maximum Force 0.000471 0.000450 NO RMS Force 0.000075 0.000300 YES Maximum Displacement 0.012644 0.001800 NO RMS Displacement 0.003337 0.001200 NO Predicted change in Energy=-6.447027D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066397 -0.043385 -0.279930 2 6 0 0.354052 0.143710 1.180700 3 6 0 1.777285 -0.267303 1.633385 4 6 0 2.591540 0.686341 2.508236 5 1 0 3.546750 0.217346 2.756896 6 1 0 2.797360 1.624871 1.993930 7 1 0 2.079884 0.925593 3.441491 8 6 0 -1.072953 -0.747281 -0.672609 9 6 0 -1.354022 -0.957186 -2.019166 10 6 0 -0.499384 -0.456884 -2.993486 11 6 0 0.637839 0.252772 -2.613198 12 6 0 0.919235 0.454995 -1.269734 13 1 0 1.799426 1.020827 -0.987913 14 1 0 1.305559 0.651152 -3.367904 15 1 0 -0.716085 -0.615561 -4.043070 16 1 0 -2.241484 -1.509613 -2.304161 17 1 0 -1.747867 -1.133672 0.083272 18 1 0 1.663022 -1.221639 2.156624 19 1 0 2.360747 -0.488379 0.737811 20 35 0 -0.113218 2.077728 1.647049 21 1 0 -0.394521 -0.373404 1.771606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500397 0.000000 3 C 2.576442 1.549015 0.000000 4 C 3.831804 2.657659 1.528990 0.000000 5 H 4.626354 3.561339 2.151318 1.092801 0.000000 6 H 3.925772 2.970680 2.179649 1.089822 1.767718 7 H 4.340740 2.949748 2.187193 1.090871 1.766912 8 C 1.395630 2.502990 3.697545 5.059797 5.833838 9 C 2.424368 3.790598 4.860262 6.226235 6.943188 10 C 2.802584 4.302662 5.160145 6.413246 7.063476 11 C 2.420411 3.806060 4.427446 5.498546 6.107449 12 C 1.398366 2.533961 3.112244 4.138017 4.813945 13 H 2.153410 2.749786 2.920782 3.600331 4.209788 14 H 3.399042 4.674683 5.106758 6.015314 6.536383 15 H 3.885986 5.386043 6.209696 7.453519 8.068769 16 H 3.402006 4.649144 5.761780 7.165159 7.880377 17 H 2.147602 2.693347 3.947169 5.293708 6.083295 18 H 3.142339 2.128382 1.094346 2.150851 2.445288 19 H 2.549090 2.150003 1.091492 2.137203 2.445681 20 Br 2.871347 2.043587 3.012202 3.161221 4.253016 21 H 2.128417 1.084868 2.178785 3.253036 4.105289 6 7 8 9 10 6 H 0.000000 7 H 1.760453 0.000000 8 C 5.264681 5.446531 0.000000 9 C 6.325025 6.719772 1.391502 0.000000 10 C 6.330605 7.069144 2.408274 1.389247 0.000000 11 C 5.269897 6.260307 2.773590 2.405074 1.393380 12 C 3.943028 4.874855 2.402257 2.779137 2.411499 13 H 3.201895 4.439295 3.387651 3.862674 3.389762 14 H 5.650032 6.858772 3.857143 3.388100 2.150757 15 H 7.335476 8.137030 3.391860 2.149386 1.083404 16 H 7.327246 7.590584 2.146760 1.083507 2.149028 17 H 5.649714 5.492712 1.084510 2.146277 3.388686 18 H 3.068520 2.536782 3.964232 5.158460 5.637773 19 H 2.496857 3.063999 3.721103 4.649754 4.701481 20 Br 2.965952 3.058943 3.779230 4.918479 5.301693 21 H 3.772352 3.255547 2.564028 3.953656 4.766977 11 12 13 14 15 11 C 0.000000 12 C 1.387434 0.000000 13 H 2.140267 1.083663 0.000000 14 H 1.083577 2.142438 2.458642 0.000000 15 H 2.152126 3.392898 4.282470 2.479407 0.000000 16 H 3.389986 3.862625 4.946169 4.287421 2.479915 17 H 3.858078 3.386432 4.286326 4.941622 4.284824 18 H 5.096674 3.886419 3.864631 5.844274 6.668110 19 H 3.840179 2.645402 2.360277 4.389630 5.686818 20 Br 4.695131 3.493830 3.423196 5.403499 6.324138 21 H 4.548007 3.414960 3.791072 5.509497 5.828594 16 17 18 19 20 16 H 0.000000 17 H 2.466744 0.000000 18 H 5.935209 3.992579 0.000000 19 H 5.610441 4.210170 1.742848 0.000000 20 Br 5.745485 3.928176 3.781603 3.678604 0.000000 21 H 4.616722 2.293475 2.258589 2.945073 2.470363 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6212308 0.5609291 0.4955784 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.1541351220 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.98D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.002019 0.001940 -0.001064 Rot= 1.000000 0.000499 -0.000002 0.000840 Ang= 0.11 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82805998 A.U. after 9 cycles NFock= 9 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000774875 -0.002204092 0.000398519 2 6 0.000671303 0.002603611 0.000369110 3 6 0.001017088 0.000650056 -0.002774304 4 6 -0.000923073 -0.001017132 0.002011893 5 1 -0.000000204 -0.000000880 -0.000005556 6 1 0.000005092 0.000000760 0.000001745 7 1 -0.000000943 -0.000003137 -0.000007396 8 6 -0.000008573 0.000002078 -0.000000606 9 6 0.000000773 0.000002463 0.000004522 10 6 0.000008855 -0.000000473 0.000003761 11 6 -0.000007492 -0.000004787 -0.000016879 12 6 -0.000006497 0.000013931 0.000026656 13 1 -0.000004788 0.000000063 -0.000003929 14 1 -0.000000388 -0.000000252 0.000003298 15 1 -0.000004883 0.000002250 -0.000000587 16 1 0.000000568 -0.000003334 -0.000001361 17 1 0.000001283 -0.000002136 -0.000002859 18 1 0.000014395 -0.000012552 0.000002009 19 1 -0.000003104 -0.000005885 0.000001376 20 35 0.000018056 -0.000011089 -0.000003823 21 1 -0.000002593 -0.000009464 -0.000005590 ------------------------------------------------------------------- Cartesian Forces: Max 0.002774304 RMS 0.000667545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002139009 RMS 0.000352776 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 23 out of 61 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= -6.40D-06 DEPred=-6.45D-06 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 3.80D-02 DXNew= 1.3931D+00 1.1410D-01 Trust test= 9.92D-01 RLast= 3.80D-02 DXMaxT set to 8.28D-01 ITU= 1 1 0 Eigenvalues --- 0.00234 0.00299 0.01315 0.01628 0.02065 Eigenvalues --- 0.02154 0.02194 0.02238 0.02268 0.02361 Eigenvalues --- 0.02652 0.02846 0.03574 0.04530 0.05119 Eigenvalues --- 0.05425 0.05654 0.08612 0.10142 0.11462 Eigenvalues --- 0.12247 0.13211 0.14445 0.15389 0.15770 Eigenvalues --- 0.15931 0.15998 0.16058 0.16319 0.18007 Eigenvalues --- 0.20878 0.21675 0.22098 0.22870 0.23065 Eigenvalues --- 0.25232 0.28913 0.31665 0.32132 0.33763 Eigenvalues --- 0.33971 0.34524 0.34597 0.34981 0.35234 Eigenvalues --- 0.35451 0.35574 0.35590 0.35630 0.35858 Eigenvalues --- 0.36758 0.42606 0.42718 0.46337 0.47273 Eigenvalues --- 0.484041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.63829659D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02095 -0.02095 Iteration 1 RMS(Cart)= 0.00025543 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83534 0.00003 -0.00000 0.00009 0.00009 2.83543 R2 2.63736 0.00001 -0.00000 0.00003 0.00002 2.63738 R3 2.64253 -0.00001 0.00000 -0.00004 -0.00004 2.64249 R4 2.92721 -0.00002 -0.00004 -0.00007 -0.00011 2.92710 R5 3.86182 -0.00001 0.00004 -0.00008 -0.00004 3.86178 R6 2.05010 0.00000 -0.00000 0.00002 0.00002 2.05012 R7 2.88937 0.00002 0.00000 0.00006 0.00007 2.88944 R8 2.06801 0.00001 -0.00000 0.00004 0.00004 2.06805 R9 2.06262 -0.00000 0.00001 -0.00000 0.00000 2.06262 R10 2.06509 -0.00000 0.00000 -0.00001 -0.00000 2.06509 R11 2.05947 0.00000 -0.00000 0.00001 0.00000 2.05947 R12 2.06145 -0.00001 0.00000 -0.00002 -0.00002 2.06143 R13 2.62956 -0.00001 0.00000 -0.00002 -0.00002 2.62954 R14 2.04943 -0.00000 0.00000 -0.00001 -0.00001 2.04942 R15 2.62530 -0.00000 -0.00000 0.00000 0.00000 2.62530 R16 2.04753 0.00000 -0.00000 0.00001 0.00001 2.04754 R17 2.63311 -0.00000 0.00000 -0.00002 -0.00001 2.63309 R18 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R19 2.62187 0.00001 -0.00000 0.00004 0.00004 2.62191 R20 2.04766 -0.00000 0.00000 -0.00001 -0.00001 2.04766 R21 2.04783 -0.00000 -0.00000 -0.00001 -0.00001 2.04782 A1 2.08669 -0.00001 -0.00001 -0.00004 -0.00005 2.08664 A2 2.12669 0.00001 0.00001 0.00003 0.00004 2.12673 A3 2.06973 0.00000 -0.00000 0.00001 0.00001 2.06973 A4 2.01259 0.00007 0.00000 0.00014 0.00014 2.01273 A5 1.87164 0.00077 -0.00004 -0.00004 -0.00008 1.87156 A6 1.91614 -0.00083 0.00007 -0.00014 -0.00006 1.91607 A7 1.97633 0.00004 -0.00004 -0.00013 -0.00017 1.97616 A8 1.92658 -0.00008 0.00002 0.00002 0.00004 1.92663 A9 1.74065 0.00001 -0.00003 0.00015 0.00012 1.74077 A10 2.08406 0.00002 -0.00001 0.00011 0.00010 2.08416 A11 1.84958 0.00003 0.00002 0.00006 0.00008 1.84966 A12 1.88085 -0.00004 -0.00003 0.00003 -0.00000 1.88084 A13 1.90280 -0.00080 0.00009 -0.00015 -0.00006 1.90274 A14 1.88718 0.00077 -0.00006 0.00004 -0.00003 1.88715 A15 1.84574 -0.00001 -0.00000 -0.00012 -0.00012 1.84562 A16 1.90500 -0.00001 0.00001 -0.00007 -0.00006 1.90493 A17 1.94731 0.00001 -0.00002 0.00005 0.00004 1.94734 A18 1.95683 -0.00001 0.00002 -0.00005 -0.00004 1.95679 A19 1.88798 -0.00000 -0.00000 -0.00002 -0.00002 1.88796 A20 1.88540 0.00001 -0.00001 0.00005 0.00004 1.88544 A21 1.87909 0.00000 0.00000 0.00004 0.00004 1.87914 A22 2.10977 0.00000 0.00000 0.00000 0.00000 2.10977 A23 2.08476 0.00000 -0.00000 0.00002 0.00001 2.08477 A24 2.08865 -0.00000 0.00000 -0.00002 -0.00002 2.08864 A25 2.09450 -0.00000 -0.00000 -0.00000 -0.00001 2.09450 A26 2.09080 0.00000 0.00000 0.00001 0.00001 2.09081 A27 2.09788 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A28 2.08758 0.00000 -0.00000 0.00000 0.00000 2.08758 A29 2.09861 -0.00000 0.00000 -0.00002 -0.00002 2.09859 A30 2.09699 0.00000 -0.00000 0.00002 0.00002 2.09701 A31 2.09907 0.00000 0.00000 0.00001 0.00001 2.09908 A32 2.09450 0.00000 -0.00000 0.00002 0.00001 2.09451 A33 2.08962 -0.00000 -0.00000 -0.00002 -0.00002 2.08959 A34 2.10570 -0.00000 -0.00000 -0.00001 -0.00002 2.10568 A35 2.09137 0.00001 -0.00000 0.00003 0.00003 2.09141 A36 2.08594 -0.00000 0.00000 -0.00002 -0.00001 2.08593 D1 2.23959 -0.00050 -0.00005 -0.00020 -0.00024 2.23935 D2 -1.82470 0.00024 -0.00013 -0.00030 -0.00043 -1.82513 D3 0.05049 0.00025 -0.00014 -0.00021 -0.00036 0.05013 D4 -0.88790 -0.00050 -0.00003 -0.00022 -0.00025 -0.88816 D5 1.33100 0.00024 -0.00011 -0.00033 -0.00044 1.33056 D6 -3.07701 0.00025 -0.00013 -0.00024 -0.00037 -3.07737 D7 -3.12187 0.00000 0.00001 0.00009 0.00010 -3.12178 D8 0.02143 -0.00000 0.00001 0.00001 0.00002 0.02145 D9 0.00608 0.00000 -0.00001 0.00012 0.00011 0.00619 D10 -3.13380 0.00000 -0.00000 0.00003 0.00003 -3.13377 D11 3.12713 -0.00000 -0.00001 -0.00015 -0.00017 3.12696 D12 -0.03442 -0.00000 -0.00003 -0.00001 -0.00003 -0.03445 D13 -0.00050 -0.00000 0.00000 -0.00018 -0.00017 -0.00067 D14 3.12114 -0.00000 -0.00001 -0.00003 -0.00004 3.12110 D15 2.30383 0.00214 0.00000 0.00000 0.00000 2.30383 D16 -1.82558 0.00110 0.00013 -0.00007 0.00006 -1.82551 D17 0.14394 0.00109 0.00012 -0.00016 -0.00003 0.14390 D18 0.13890 0.00098 0.00008 0.00006 0.00014 0.13904 D19 2.29268 -0.00006 0.00021 -0.00001 0.00020 2.29288 D20 -2.02100 -0.00006 0.00021 -0.00010 0.00011 -2.02089 D21 -1.79565 0.00100 0.00012 -0.00006 0.00006 -1.79559 D22 0.35813 -0.00004 0.00025 -0.00013 0.00012 0.35825 D23 2.32764 -0.00005 0.00025 -0.00022 0.00002 2.32767 D24 3.10592 -0.00043 -0.00009 -0.00006 -0.00015 3.10577 D25 -1.09172 -0.00044 -0.00010 -0.00010 -0.00019 -1.09192 D26 1.01763 -0.00043 -0.00010 -0.00004 -0.00014 1.01750 D27 0.97833 0.00021 -0.00019 -0.00009 -0.00028 0.97805 D28 3.06387 0.00021 -0.00020 -0.00013 -0.00033 3.06354 D29 -1.10995 0.00021 -0.00020 -0.00007 -0.00027 -1.11023 D30 -1.02045 0.00022 -0.00020 0.00010 -0.00010 -1.02055 D31 1.06509 0.00022 -0.00021 0.00006 -0.00015 1.06495 D32 -3.10874 0.00022 -0.00021 0.00012 -0.00009 -3.10882 D33 -0.00648 -0.00000 0.00001 -0.00000 0.00000 -0.00647 D34 3.13727 -0.00000 0.00001 -0.00008 -0.00007 3.13721 D35 3.13340 0.00000 0.00000 0.00008 0.00008 3.13349 D36 -0.00603 0.00000 0.00000 0.00001 0.00001 -0.00602 D37 0.00120 -0.00000 -0.00000 -0.00005 -0.00005 0.00114 D38 -3.13844 0.00000 -0.00001 0.00003 0.00003 -3.13841 D39 3.14062 -0.00000 -0.00000 0.00002 0.00002 3.14064 D40 0.00099 0.00000 -0.00001 0.00011 0.00010 0.00109 D41 0.00434 0.00000 -0.00000 -0.00001 -0.00001 0.00433 D42 -3.13494 0.00000 0.00000 -0.00001 -0.00001 -3.13495 D43 -3.13921 -0.00000 0.00000 -0.00009 -0.00009 -3.13930 D44 0.00470 -0.00000 0.00001 -0.00009 -0.00009 0.00461 D45 -0.00470 0.00000 0.00000 0.00013 0.00013 -0.00457 D46 -3.12640 -0.00000 0.00002 -0.00002 -0.00001 -3.12640 D47 3.13459 0.00000 -0.00000 0.00012 0.00012 3.13471 D48 0.01289 0.00000 0.00001 -0.00002 -0.00001 0.01288 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000993 0.001800 YES RMS Displacement 0.000255 0.001200 YES Predicted change in Energy=-3.014985D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5004 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3956 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3984 -DE/DX = 0.0 ! ! R4 R(2,3) 1.549 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0436 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0849 -DE/DX = 0.0 ! ! R7 R(3,4) 1.529 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0943 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0915 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0898 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0909 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3915 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3892 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3934 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3874 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0837 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.5585 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.8502 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.5866 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.3128 -DE/DX = 0.0001 ! ! A5 A(1,2,20) 107.2371 -DE/DX = 0.0008 ! ! A6 A(1,2,21) 109.7866 -DE/DX = -0.0008 ! ! A7 A(3,2,20) 113.2352 -DE/DX = 0.0 ! ! A8 A(3,2,21) 110.3852 -DE/DX = -0.0001 ! ! A9 A(20,2,21) 99.7317 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.4077 -DE/DX = 0.0 ! ! A11 A(2,3,18) 105.9731 -DE/DX = 0.0 ! ! A12 A(2,3,19) 107.7646 -DE/DX = 0.0 ! ! A13 A(4,3,18) 109.0226 -DE/DX = -0.0008 ! ! A14 A(4,3,19) 108.1272 -DE/DX = 0.0008 ! ! A15 A(18,3,19) 105.7529 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.1482 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.5725 -DE/DX = 0.0 ! ! A18 A(3,4,7) 112.1181 -DE/DX = 0.0 ! ! A19 A(5,4,6) 108.1733 -DE/DX = 0.0 ! ! A20 A(5,4,7) 108.0254 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.6641 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.8809 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.448 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.6711 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.0062 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7943 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.1994 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.6097 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2414 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1487 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.2677 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.006 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.7262 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6475 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.827 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.5158 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 128.3191 -DE/DX = -0.0005 ! ! D2 D(8,1,2,20) -104.5474 -DE/DX = 0.0002 ! ! D3 D(8,1,2,21) 2.8926 -DE/DX = 0.0003 ! ! D4 D(12,1,2,3) -50.8732 -DE/DX = -0.0005 ! ! D5 D(12,1,2,20) 76.2604 -DE/DX = 0.0002 ! ! D6 D(12,1,2,21) -176.2996 -DE/DX = 0.0003 ! ! D7 D(2,1,8,9) -178.8702 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.2279 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.3484 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.5535 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 179.1714 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -1.9719 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.0284 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 178.8283 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 131.9999 -DE/DX = 0.0021 ! ! D16 D(1,2,3,18) -104.5978 -DE/DX = 0.0011 ! ! D17 D(1,2,3,19) 8.247 -DE/DX = 0.0011 ! ! D18 D(20,2,3,4) 7.9584 -DE/DX = 0.001 ! ! D19 D(20,2,3,18) 131.3606 -DE/DX = -0.0001 ! ! D20 D(20,2,3,19) -115.7945 -DE/DX = -0.0001 ! ! D21 D(21,2,3,4) -102.8831 -DE/DX = 0.001 ! ! D22 D(21,2,3,18) 20.5191 -DE/DX = 0.0 ! ! D23 D(21,2,3,19) 133.364 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) 177.9562 -DE/DX = -0.0004 ! ! D25 D(2,3,4,6) -62.5512 -DE/DX = -0.0004 ! ! D26 D(2,3,4,7) 58.306 -DE/DX = -0.0004 ! ! D27 D(18,3,4,5) 56.0545 -DE/DX = 0.0002 ! ! D28 D(18,3,4,6) 175.547 -DE/DX = 0.0002 ! ! D29 D(18,3,4,7) -63.5957 -DE/DX = 0.0002 ! ! D30 D(19,3,4,5) -58.4673 -DE/DX = 0.0002 ! ! D31 D(19,3,4,6) 61.0253 -DE/DX = 0.0002 ! ! D32 D(19,3,4,7) -178.1174 -DE/DX = 0.0002 ! ! D33 D(1,8,9,10) -0.371 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.7526 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.5307 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.3458 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 0.0686 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.8193 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.9445 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) 0.0566 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.2487 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.619 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) -179.8633 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.2691 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) -0.2692 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -179.1295 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.5988 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.7386 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01782210 RMS(Int)= 0.00823824 Iteration 2 RMS(Cart)= 0.00021313 RMS(Int)= 0.00823726 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00823726 Iteration 1 RMS(Cart)= 0.01154171 RMS(Int)= 0.00535166 Iteration 2 RMS(Cart)= 0.00748435 RMS(Int)= 0.00592944 Iteration 3 RMS(Cart)= 0.00485648 RMS(Int)= 0.00681023 Iteration 4 RMS(Cart)= 0.00315278 RMS(Int)= 0.00752456 Iteration 5 RMS(Cart)= 0.00204741 RMS(Int)= 0.00803226 Iteration 6 RMS(Cart)= 0.00132987 RMS(Int)= 0.00837705 Iteration 7 RMS(Cart)= 0.00086393 RMS(Int)= 0.00860657 Iteration 8 RMS(Cart)= 0.00056129 RMS(Int)= 0.00875784 Iteration 9 RMS(Cart)= 0.00036469 RMS(Int)= 0.00885698 Iteration 10 RMS(Cart)= 0.00023696 RMS(Int)= 0.00892175 Iteration 11 RMS(Cart)= 0.00015397 RMS(Int)= 0.00896398 Iteration 12 RMS(Cart)= 0.00010005 RMS(Int)= 0.00899148 Iteration 13 RMS(Cart)= 0.00006501 RMS(Int)= 0.00900937 Iteration 14 RMS(Cart)= 0.00004225 RMS(Int)= 0.00902101 Iteration 15 RMS(Cart)= 0.00002745 RMS(Int)= 0.00902858 Iteration 16 RMS(Cart)= 0.00001784 RMS(Int)= 0.00903350 Iteration 17 RMS(Cart)= 0.00001159 RMS(Int)= 0.00903670 Iteration 18 RMS(Cart)= 0.00000753 RMS(Int)= 0.00903877 Iteration 19 RMS(Cart)= 0.00000489 RMS(Int)= 0.00904012 Iteration 20 RMS(Cart)= 0.00000318 RMS(Int)= 0.00904100 Iteration 21 RMS(Cart)= 0.00000207 RMS(Int)= 0.00904157 Iteration 22 RMS(Cart)= 0.00000134 RMS(Int)= 0.00904194 Iteration 23 RMS(Cart)= 0.00000087 RMS(Int)= 0.00904218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076591 -0.021296 -0.300415 2 6 0 0.379189 0.192067 1.153659 3 6 0 1.797790 -0.234883 1.605963 4 6 0 2.581431 0.660592 2.566689 5 1 0 3.527619 0.175004 2.818032 6 1 0 2.804761 1.629366 2.119666 7 1 0 2.037921 0.841682 3.495224 8 6 0 -1.062858 -0.738276 -0.668499 9 6 0 -1.357468 -0.972613 -2.008131 10 6 0 -0.516537 -0.484036 -3.000197 11 6 0 0.620566 0.238520 -2.644581 12 6 0 0.915483 0.465200 -1.307889 13 1 0 1.795355 1.040799 -1.045465 14 1 0 1.277614 0.627849 -3.413266 15 1 0 -0.743852 -0.661733 -4.044498 16 1 0 -2.244713 -1.534926 -2.273904 17 1 0 -1.727111 -1.115711 0.101241 18 1 0 1.678190 -1.202945 2.102221 19 1 0 2.386192 -0.432612 0.708134 20 35 0 -0.094421 2.111630 1.670751 21 1 0 -0.372184 -0.342650 1.725092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500474 0.000000 3 C 2.577289 1.548965 0.000000 4 C 3.867749 2.658202 1.529367 0.000000 5 H 4.655410 3.561325 2.151610 1.092813 0.000000 6 H 4.003048 2.980335 2.180208 1.090060 1.767883 7 H 4.358717 2.942161 2.187684 1.091042 1.766988 8 C 1.395668 2.503058 3.689158 5.069922 5.836305 9 C 2.424422 3.790696 4.854026 6.253900 6.962251 10 C 2.802633 4.302785 5.160900 6.472851 7.116271 11 C 2.420440 3.806185 4.435886 5.583947 6.188305 12 C 1.398365 2.534055 3.123958 4.222075 4.891900 13 H 2.153439 2.749913 2.942353 3.716198 4.321684 14 H 3.399072 4.674813 5.119330 6.120529 6.640532 15 H 3.886058 5.386189 6.210463 7.517569 8.126494 16 H 3.402085 4.649253 5.751982 7.179366 7.884889 17 H 2.147652 2.693393 3.932553 5.272307 6.054674 18 H 3.119948 2.129139 1.094404 2.122344 2.414852 19 H 2.553549 2.148669 1.091517 2.165050 2.474615 20 Br 2.909316 2.043628 3.015092 3.173074 4.264498 21 H 2.099367 1.084905 2.175912 3.230886 4.083007 6 7 8 9 10 6 H 0.000000 7 H 1.760867 0.000000 8 C 5.323351 5.426572 0.000000 9 C 6.413513 6.716193 1.391519 0.000000 10 C 6.458365 7.104454 2.408302 1.389268 0.000000 11 C 5.422472 6.330078 2.773616 2.405105 1.393397 12 C 4.083232 4.946867 2.402292 2.779200 2.411563 13 H 3.373924 4.551521 3.387712 3.862751 3.389830 14 H 5.826538 6.953489 3.857182 3.388146 2.150789 15 H 7.472530 8.175935 3.391901 2.149409 1.083426 16 H 7.403606 7.567829 2.146801 1.083529 2.149061 17 H 5.669863 5.433780 1.084522 2.146291 3.388719 18 H 3.048188 2.500072 3.925067 5.115004 5.600744 19 H 2.533649 3.084313 3.726190 4.656682 4.709586 20 Br 2.973105 3.080316 3.812077 4.964073 5.360357 21 H 3.759989 3.216304 2.522464 3.912108 4.729607 11 12 13 14 15 11 C 0.000000 12 C 1.387481 0.000000 13 H 2.140316 1.083677 0.000000 14 H 1.083589 2.142476 2.458671 0.000000 15 H 2.152176 3.392993 4.282568 2.479476 0.000000 16 H 3.390035 3.862710 4.946268 4.287485 2.479930 17 H 3.858117 3.386478 4.286401 4.941673 4.284862 18 H 5.072329 3.872116 3.867305 5.825192 6.628828 19 H 3.848188 2.652056 2.365405 4.397666 5.695365 20 Br 4.758344 3.550062 3.477896 5.470952 6.385717 21 H 4.518556 3.392592 3.779966 5.483285 5.790346 16 17 18 19 20 16 H 0.000000 17 H 2.466772 0.000000 18 H 5.886412 3.950647 0.000000 19 H 5.617199 4.213574 1.743031 0.000000 20 Br 5.786314 3.942686 3.783480 3.681473 0.000000 21 H 4.573822 2.251742 2.255298 2.941247 2.470546 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6281532 0.5507185 0.4868832 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 743.3466475730 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.03D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.007056 0.026052 0.012107 Rot= 0.999997 0.001227 -0.001110 0.001996 Ang= 0.30 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82812431 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001116405 0.001933493 -0.000440263 2 6 -0.002477874 -0.002890410 0.002269134 3 6 -0.000842714 -0.000794652 0.000839505 4 6 0.000436050 0.001104858 -0.001617116 5 1 -0.000042146 0.000028102 -0.000015950 6 1 0.000260851 0.000228565 0.000416260 7 1 -0.000337936 -0.000364076 -0.000398909 8 6 -0.000082286 0.000091758 -0.000051602 9 6 0.000028107 -0.000108979 0.000187900 10 6 0.000178249 0.000111765 0.000061908 11 6 0.000093162 -0.000036367 -0.000271285 12 6 -0.000277246 0.000164637 -0.000171600 13 1 0.000008140 0.000024915 0.000087958 14 1 -0.000020929 -0.000017628 -0.000034653 15 1 -0.000005739 0.000010692 0.000013097 16 1 0.000019601 0.000005695 0.000020002 17 1 -0.000047904 0.000016479 -0.000001021 18 1 -0.001505820 -0.001600802 -0.002448041 19 1 0.002021183 0.002052074 0.001326400 20 35 0.000814416 -0.001220103 -0.002705314 21 1 0.000664431 0.001259984 0.002933591 ------------------------------------------------------------------- Cartesian Forces: Max 0.002933591 RMS 0.001075895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002548294 RMS 0.000787300 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 24 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00234 0.00299 0.01315 0.01628 0.02065 Eigenvalues --- 0.02154 0.02195 0.02238 0.02268 0.02361 Eigenvalues --- 0.02651 0.02846 0.03569 0.04586 0.05065 Eigenvalues --- 0.05426 0.05652 0.08592 0.10089 0.11483 Eigenvalues --- 0.12264 0.13218 0.14434 0.15388 0.15766 Eigenvalues --- 0.15931 0.15998 0.16058 0.16318 0.18072 Eigenvalues --- 0.20885 0.21680 0.22100 0.22866 0.23058 Eigenvalues --- 0.25315 0.28913 0.31684 0.32151 0.33744 Eigenvalues --- 0.33970 0.34523 0.34597 0.34983 0.35235 Eigenvalues --- 0.35451 0.35574 0.35590 0.35630 0.35861 Eigenvalues --- 0.36755 0.42609 0.42720 0.46337 0.47273 Eigenvalues --- 0.484071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.35671059D-03 EMin= 2.34343197D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02572414 RMS(Int)= 0.00068244 Iteration 2 RMS(Cart)= 0.00071177 RMS(Int)= 0.00016728 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00016728 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83548 0.00007 0.00000 0.00077 0.00077 2.83626 R2 2.63743 -0.00006 0.00000 0.00032 0.00032 2.63775 R3 2.64253 0.00016 0.00000 -0.00041 -0.00041 2.64212 R4 2.92712 -0.00075 0.00000 -0.00469 -0.00469 2.92243 R5 3.86190 -0.00202 0.00000 0.00104 0.00104 3.86294 R6 2.05017 0.00046 0.00000 0.00042 0.00042 2.05059 R7 2.89009 -0.00027 0.00000 -0.00078 -0.00078 2.88930 R8 2.06812 0.00047 0.00000 0.00113 0.00113 2.06925 R9 2.06267 -0.00037 0.00000 -0.00024 -0.00024 2.06242 R10 2.06512 -0.00005 0.00000 -0.00015 -0.00015 2.06497 R11 2.05991 0.00009 0.00000 -0.00119 -0.00119 2.05873 R12 2.06177 -0.00023 0.00000 0.00030 0.00030 2.06207 R13 2.62959 -0.00013 0.00000 -0.00029 -0.00029 2.62930 R14 2.04945 0.00002 0.00000 -0.00006 -0.00006 2.04939 R15 2.62534 0.00015 0.00000 -0.00003 -0.00003 2.62530 R16 2.04757 -0.00002 0.00000 0.00000 0.00000 2.04757 R17 2.63314 -0.00014 0.00000 -0.00020 -0.00020 2.63294 R18 2.04738 -0.00001 0.00000 -0.00003 -0.00003 2.04735 R19 2.62196 0.00010 0.00000 0.00024 0.00024 2.62220 R20 2.04769 0.00001 0.00000 -0.00009 -0.00009 2.04759 R21 2.04785 0.00004 0.00000 -0.00026 -0.00026 2.04759 A1 2.08665 -0.00006 0.00000 -0.00123 -0.00123 2.08541 A2 2.12673 0.00010 0.00000 0.00137 0.00137 2.12810 A3 2.06973 -0.00003 0.00000 -0.00013 -0.00013 2.06960 A4 2.01360 -0.00049 0.00000 -0.00163 -0.00224 2.01137 A5 1.90925 -0.00241 0.00000 -0.04032 -0.04051 1.86874 A6 1.87619 0.00250 0.00000 0.04162 0.04157 1.91776 A7 1.97933 0.00140 0.00000 -0.00604 -0.00667 1.97265 A8 1.92264 -0.00109 0.00000 0.00702 0.00658 1.92922 A9 1.74079 0.00031 0.00000 0.00356 0.00410 1.74488 A10 2.08439 -0.00100 0.00000 -0.00205 -0.00233 2.08206 A11 1.85057 -0.00160 0.00000 -0.00566 -0.00595 1.84462 A12 1.87910 0.00225 0.00000 0.00797 0.00758 1.88668 A13 1.86405 0.00255 0.00000 0.04055 0.04067 1.90472 A14 1.92470 -0.00195 0.00000 -0.03708 -0.03699 1.88772 A15 1.84591 -0.00018 0.00000 -0.00199 -0.00158 1.84434 A16 1.90493 0.00002 0.00000 0.00014 0.00014 1.90508 A17 1.94737 0.00097 0.00000 -0.00144 -0.00144 1.94593 A18 1.95687 -0.00105 0.00000 0.00037 0.00037 1.95723 A19 1.88792 -0.00029 0.00000 0.00095 0.00095 1.88888 A20 1.88529 0.00033 0.00000 -0.00037 -0.00037 1.88491 A21 1.87922 0.00002 0.00000 0.00040 0.00040 1.87962 A22 2.10978 -0.00005 0.00000 0.00026 0.00026 2.11004 A23 2.08477 0.00005 0.00000 0.00002 0.00002 2.08479 A24 2.08864 0.00000 0.00000 -0.00028 -0.00028 2.08836 A25 2.09450 0.00007 0.00000 -0.00014 -0.00014 2.09435 A26 2.09082 -0.00005 0.00000 0.00007 0.00007 2.09089 A27 2.09787 -0.00002 0.00000 0.00007 0.00007 2.09794 A28 2.08758 0.00009 0.00000 -0.00007 -0.00007 2.08751 A29 2.09859 -0.00005 0.00000 -0.00010 -0.00010 2.09848 A30 2.09702 -0.00004 0.00000 0.00018 0.00018 2.09719 A31 2.09908 -0.00019 0.00000 0.00023 0.00023 2.09931 A32 2.09451 0.00005 0.00000 0.00015 0.00015 2.09466 A33 2.08959 0.00014 0.00000 -0.00038 -0.00038 2.08921 A34 2.10568 0.00012 0.00000 -0.00015 -0.00015 2.10553 A35 2.09140 -0.00014 0.00000 0.00054 0.00054 2.09194 A36 2.08593 0.00002 0.00000 -0.00041 -0.00041 2.08553 D1 2.21458 0.00022 0.00000 0.01481 0.01475 2.22933 D2 -1.81235 -0.00041 0.00000 -0.03125 -0.03079 -1.84313 D3 0.06211 0.00005 0.00000 -0.02546 -0.02586 0.03625 D4 -0.91293 0.00020 0.00000 0.01454 0.01447 -0.89845 D5 1.34333 -0.00043 0.00000 -0.03153 -0.03106 1.31227 D6 -3.06539 0.00002 0.00000 -0.02574 -0.02614 -3.09153 D7 -3.12178 0.00007 0.00000 0.00082 0.00082 -3.12095 D8 0.02145 0.00003 0.00000 0.00018 0.00018 0.02163 D9 0.00619 0.00010 0.00000 0.00111 0.00111 0.00729 D10 -3.13377 0.00005 0.00000 0.00046 0.00046 -3.13331 D11 3.12697 -0.00007 0.00000 -0.00088 -0.00088 3.12608 D12 -0.03445 -0.00001 0.00000 -0.00174 -0.00174 -0.03619 D13 -0.00067 -0.00009 0.00000 -0.00115 -0.00115 -0.00182 D14 3.12110 -0.00004 0.00000 -0.00201 -0.00201 3.11909 D15 2.40855 -0.00170 0.00000 0.00000 0.00000 2.40855 D16 -1.77169 -0.00030 0.00000 0.04779 0.04775 -1.72394 D17 0.19771 -0.00024 0.00000 0.04644 0.04652 0.24423 D18 0.18710 0.00089 0.00000 0.06470 0.06468 0.25178 D19 2.29005 0.00229 0.00000 0.11248 0.11242 2.40247 D20 -2.02374 0.00235 0.00000 0.11113 0.11119 -1.91255 D21 -1.74692 0.00039 0.00000 0.05947 0.05945 -1.68747 D22 0.35602 0.00180 0.00000 0.10726 0.10719 0.46322 D23 2.32542 0.00185 0.00000 0.10590 0.10596 2.43139 D24 3.08441 -0.00056 0.00000 0.00433 0.00430 3.08871 D25 -1.11331 -0.00031 0.00000 0.00471 0.00468 -1.10862 D26 0.99629 -0.00033 0.00000 0.00447 0.00444 1.00072 D27 0.98827 0.00013 0.00000 -0.02028 -0.02051 0.96776 D28 3.07373 0.00039 0.00000 -0.01990 -0.02012 3.05361 D29 -1.09986 0.00037 0.00000 -0.02015 -0.02037 -1.12023 D30 -1.00947 -0.00006 0.00000 -0.02144 -0.02118 -1.03065 D31 1.07600 0.00019 0.00000 -0.02106 -0.02080 1.05520 D32 -3.09759 0.00017 0.00000 -0.02130 -0.02105 -3.11864 D33 -0.00647 -0.00005 0.00000 -0.00023 -0.00023 -0.00670 D34 3.13721 -0.00004 0.00000 -0.00043 -0.00043 3.13677 D35 3.13349 -0.00001 0.00000 0.00041 0.00041 3.13390 D36 -0.00602 0.00001 0.00000 0.00021 0.00021 -0.00581 D37 0.00114 -0.00000 0.00000 -0.00062 -0.00062 0.00052 D38 -3.13841 0.00001 0.00000 0.00050 0.00050 -3.13791 D39 3.14064 -0.00002 0.00000 -0.00042 -0.00042 3.14023 D40 0.00109 -0.00000 0.00000 0.00071 0.00071 0.00179 D41 0.00433 0.00001 0.00000 0.00058 0.00058 0.00490 D42 -3.13495 0.00001 0.00000 0.00060 0.00060 -3.13435 D43 -3.13930 -0.00000 0.00000 -0.00055 -0.00055 -3.13984 D44 0.00461 -0.00000 0.00000 -0.00052 -0.00052 0.00409 D45 -0.00457 0.00003 0.00000 0.00032 0.00032 -0.00425 D46 -3.12640 -0.00001 0.00000 0.00117 0.00117 -3.12524 D47 3.13471 0.00003 0.00000 0.00030 0.00030 3.13501 D48 0.01288 -0.00002 0.00000 0.00114 0.00114 0.01402 Item Value Threshold Converged? Maximum Force 0.002303 0.000450 NO RMS Force 0.000739 0.000300 NO Maximum Displacement 0.142810 0.001800 NO RMS Displacement 0.025752 0.001200 NO Predicted change in Energy=-7.276542D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075151 -0.030303 -0.294424 2 6 0 0.376282 0.175207 1.161506 3 6 0 1.798263 -0.239705 1.605830 4 6 0 2.571879 0.657943 2.571977 5 1 0 3.526306 0.184540 2.814941 6 1 0 2.777480 1.633452 2.132691 7 1 0 2.029717 0.821823 3.504672 8 6 0 -1.066533 -0.742212 -0.666041 9 6 0 -1.360999 -0.971073 -2.006494 10 6 0 -0.517773 -0.481773 -2.996226 11 6 0 0.620845 0.236503 -2.637220 12 6 0 0.915647 0.457821 -1.299471 13 1 0 1.796255 1.031127 -1.035070 14 1 0 1.279523 0.626935 -3.403878 15 1 0 -0.745195 -0.654805 -4.041273 16 1 0 -2.249744 -1.529811 -2.274784 17 1 0 -1.732434 -1.120554 0.101781 18 1 0 1.691385 -1.235469 2.048615 19 1 0 2.406199 -0.378999 0.710208 20 35 0 -0.059954 2.124641 1.595180 21 1 0 -0.372740 -0.324262 1.767308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500882 0.000000 3 C 2.573699 1.546481 0.000000 4 C 3.863106 2.653886 1.528952 0.000000 5 H 4.650245 3.557610 2.151294 1.092736 0.000000 6 H 3.995191 2.972446 2.178341 1.089432 1.767923 7 H 4.356556 2.939794 2.187696 1.091199 1.766815 8 C 1.395835 2.502658 3.690659 5.067863 5.836975 9 C 2.424615 3.790557 4.854350 6.251689 6.961855 10 C 2.802699 4.303219 5.157668 6.469141 7.111133 11 C 2.420260 3.807084 4.429058 5.578519 6.178225 12 C 1.398148 2.535191 3.115498 4.215598 4.880431 13 H 2.153460 2.752067 2.930763 3.708322 4.304924 14 H 3.398703 4.675750 5.110512 6.114081 6.627025 15 H 3.886110 5.386608 6.207355 7.514077 8.121446 16 H 3.402277 4.648784 5.754120 7.178120 7.887145 17 H 2.147787 2.692340 3.937496 5.271814 6.059608 18 H 3.091030 2.122843 1.095001 2.152715 2.443484 19 H 2.562159 2.152064 1.091388 2.137494 2.449922 20 Br 2.869258 2.044179 3.007194 3.167314 4.255945 21 H 2.130201 1.085125 2.178641 3.206711 4.069271 6 7 8 9 10 6 H 0.000000 7 H 1.760744 0.000000 8 C 5.315366 5.424741 0.000000 9 C 6.406513 6.714490 1.391367 0.000000 10 C 6.452803 7.102869 2.408055 1.389250 0.000000 11 C 5.417989 6.328535 2.773206 2.404944 1.393289 12 C 4.077778 4.945042 2.402155 2.779340 2.411744 13 H 3.370507 4.550557 3.387693 3.862734 3.389649 14 H 5.823277 6.951894 3.856721 3.388018 2.150741 15 H 7.467476 8.174463 3.391621 2.149318 1.083413 16 H 7.396287 7.566114 2.146708 1.083530 2.149090 17 H 5.661137 5.431968 1.084490 2.145957 3.388376 18 H 3.068775 2.543034 3.901124 5.082407 5.558675 19 H 2.492242 3.064758 3.753112 4.682179 4.722058 20 Br 2.929371 3.116123 3.787501 4.924247 5.299434 21 H 3.726934 3.178639 2.564609 3.954314 4.768344 11 12 13 14 15 11 C 0.000000 12 C 1.387610 0.000000 13 H 2.140070 1.083540 0.000000 14 H 1.083540 2.142320 2.457973 0.000000 15 H 2.152175 3.393200 4.282358 2.479639 0.000000 16 H 3.389912 3.862851 4.946251 4.287439 2.479877 17 H 3.857675 3.386312 4.286468 4.941179 4.284445 18 H 5.026908 3.831276 3.828520 5.776492 6.584894 19 H 3.843385 2.638337 2.325185 4.382580 5.708233 20 Br 4.684203 3.479812 3.399926 5.387755 6.321746 21 H 4.549894 3.417122 3.794066 5.511435 5.829888 16 17 18 19 20 16 H 0.000000 17 H 2.466407 0.000000 18 H 5.857552 3.940293 0.000000 19 H 5.649102 4.248338 1.742364 0.000000 20 Br 5.755591 3.944454 3.816167 3.623989 0.000000 21 H 4.616817 2.292778 2.273773 2.973711 2.474791 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6296007 0.5583777 0.4947023 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 745.9863844055 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.99D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.005407 0.004058 -0.031381 Rot= 0.999962 0.005717 0.001388 0.006435 Ang= 1.00 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82885200 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001056775 -0.002932787 0.000767230 2 6 0.000987435 0.003166635 0.000185577 3 6 0.001250709 0.000914044 -0.003233752 4 6 -0.001400455 -0.001600315 0.002317829 5 1 -0.000002285 0.000009375 0.000069978 6 1 0.000007794 -0.000001776 -0.000018003 7 1 -0.000020571 0.000037981 0.000066086 8 6 0.000102861 -0.000038352 0.000068694 9 6 -0.000004952 -0.000020225 -0.000071460 10 6 -0.000062936 0.000028164 -0.000015931 11 6 0.000032714 0.000023244 0.000117718 12 6 0.000059505 -0.000080710 -0.000186449 13 1 -0.000007227 0.000020713 0.000028176 14 1 -0.000005999 0.000015038 -0.000023754 15 1 0.000026607 -0.000010383 -0.000001810 16 1 0.000002359 0.000023617 0.000001962 17 1 -0.000004860 0.000004086 0.000022237 18 1 0.000003795 -0.000054864 -0.000225136 19 1 0.000011260 0.000242070 -0.000100709 20 35 0.000034163 0.000028236 -0.000007937 21 1 0.000046859 0.000226212 0.000239455 ------------------------------------------------------------------- Cartesian Forces: Max 0.003233752 RMS 0.000839820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002829150 RMS 0.000472169 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 24 out of 61 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= -7.28D-04 DEPred=-7.28D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 1.3931D+00 8.0974D-01 Trust test= 1.00D+00 RLast= 2.70D-01 DXMaxT set to 8.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00299 0.01317 0.01627 0.02065 Eigenvalues --- 0.02154 0.02195 0.02238 0.02268 0.02364 Eigenvalues --- 0.02653 0.02846 0.03569 0.04532 0.05174 Eigenvalues --- 0.05434 0.05661 0.08578 0.10119 0.11475 Eigenvalues --- 0.12240 0.13217 0.14457 0.15387 0.15767 Eigenvalues --- 0.15931 0.15996 0.16057 0.16325 0.17982 Eigenvalues --- 0.20870 0.21674 0.22099 0.22864 0.23073 Eigenvalues --- 0.25208 0.28913 0.31671 0.32132 0.33744 Eigenvalues --- 0.33971 0.34527 0.34596 0.34984 0.35232 Eigenvalues --- 0.35451 0.35574 0.35590 0.35630 0.35860 Eigenvalues --- 0.36777 0.42606 0.42720 0.46337 0.47272 Eigenvalues --- 0.484041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.05652695D-06 EMin= 2.34662487D-03 Quartic linear search produced a step of 0.06809. Iteration 1 RMS(Cart)= 0.00277826 RMS(Int)= 0.00001457 Iteration 2 RMS(Cart)= 0.00000735 RMS(Int)= 0.00001253 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001253 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83626 -0.00009 0.00005 -0.00066 -0.00061 2.83565 R2 2.63775 -0.00006 0.00002 -0.00024 -0.00022 2.63753 R3 2.64212 0.00008 -0.00003 0.00035 0.00033 2.64244 R4 2.92243 -0.00034 -0.00032 -0.00100 -0.00132 2.92111 R5 3.86294 0.00002 0.00007 0.00215 0.00223 3.86516 R6 2.05059 -0.00000 0.00003 -0.00013 -0.00010 2.05048 R7 2.88930 -0.00009 -0.00005 -0.00023 -0.00028 2.88902 R8 2.06925 -0.00004 0.00008 -0.00032 -0.00024 2.06901 R9 2.06242 0.00006 -0.00002 0.00034 0.00032 2.06275 R10 2.06497 0.00001 -0.00001 0.00008 0.00007 2.06504 R11 2.05873 0.00001 -0.00008 -0.00004 -0.00012 2.05861 R12 2.06207 0.00007 0.00002 0.00022 0.00024 2.06230 R13 2.62930 0.00008 -0.00002 0.00029 0.00027 2.62957 R14 2.04939 0.00002 -0.00000 0.00005 0.00005 2.04944 R15 2.62530 0.00000 -0.00000 -0.00010 -0.00010 2.62520 R16 2.04757 -0.00001 0.00000 -0.00005 -0.00005 2.04752 R17 2.63294 0.00002 -0.00001 0.00016 0.00014 2.63308 R18 2.04735 -0.00000 -0.00000 -0.00001 -0.00001 2.04735 R19 2.62220 -0.00009 0.00002 -0.00039 -0.00037 2.62183 R20 2.04759 0.00002 -0.00001 0.00007 0.00006 2.04765 R21 2.04759 0.00001 -0.00002 0.00001 -0.00001 2.04758 A1 2.08541 0.00001 -0.00008 0.00003 -0.00005 2.08536 A2 2.12810 -0.00001 0.00009 -0.00005 0.00005 2.12814 A3 2.06960 -0.00001 -0.00001 0.00000 -0.00001 2.06959 A4 2.01137 -0.00016 -0.00015 -0.00037 -0.00057 2.01080 A5 1.86874 0.00114 -0.00276 0.00113 -0.00165 1.86710 A6 1.91776 -0.00088 0.00283 0.00096 0.00379 1.92155 A7 1.97265 0.00008 -0.00045 -0.00036 -0.00086 1.97179 A8 1.92922 -0.00010 0.00045 0.00078 0.00119 1.93041 A9 1.74488 -0.00008 0.00028 -0.00235 -0.00203 1.74285 A10 2.08206 -0.00029 -0.00016 -0.00088 -0.00107 2.08099 A11 1.84462 0.00009 -0.00041 0.00173 0.00131 1.84592 A12 1.88668 -0.00000 0.00052 -0.00228 -0.00179 1.88488 A13 1.90472 -0.00087 0.00277 0.00122 0.00400 1.90873 A14 1.88772 0.00110 -0.00252 -0.00007 -0.00259 1.88513 A15 1.84434 -0.00003 -0.00011 0.00044 0.00036 1.84470 A16 1.90508 0.00007 0.00001 0.00060 0.00061 1.90569 A17 1.94593 -0.00003 -0.00010 -0.00078 -0.00088 1.94505 A18 1.95723 0.00003 0.00003 0.00085 0.00087 1.95811 A19 1.88888 -0.00001 0.00006 0.00001 0.00008 1.88895 A20 1.88491 -0.00005 -0.00003 -0.00050 -0.00053 1.88439 A21 1.87962 -0.00001 0.00003 -0.00021 -0.00018 1.87944 A22 2.11004 -0.00001 0.00002 -0.00004 -0.00002 2.11001 A23 2.08479 -0.00001 0.00000 -0.00012 -0.00012 2.08467 A24 2.08836 0.00002 -0.00002 0.00016 0.00014 2.08850 A25 2.09435 0.00000 -0.00001 -0.00000 -0.00001 2.09434 A26 2.09089 0.00000 0.00000 -0.00000 0.00000 2.09089 A27 2.09794 -0.00000 0.00001 -0.00000 0.00000 2.09795 A28 2.08751 -0.00001 -0.00001 -0.00002 -0.00002 2.08748 A29 2.09848 0.00002 -0.00001 0.00017 0.00017 2.09865 A30 2.09719 -0.00002 0.00001 -0.00015 -0.00014 2.09705 A31 2.09931 0.00000 0.00002 0.00005 0.00006 2.09937 A32 2.09466 -0.00002 0.00001 -0.00019 -0.00018 2.09448 A33 2.08921 0.00001 -0.00003 0.00014 0.00012 2.08933 A34 2.10553 0.00002 -0.00001 0.00002 0.00001 2.10554 A35 2.09194 -0.00004 0.00004 -0.00026 -0.00022 2.09172 A36 2.08553 0.00002 -0.00003 0.00021 0.00018 2.08571 D1 2.22933 -0.00066 0.00100 -0.00130 -0.00030 2.22903 D2 -1.84313 0.00027 -0.00210 -0.00113 -0.00319 -1.84632 D3 0.03625 0.00035 -0.00176 -0.00287 -0.00466 0.03159 D4 -0.89845 -0.00064 0.00099 -0.00037 0.00062 -0.89784 D5 1.31227 0.00029 -0.00212 -0.00020 -0.00228 1.30999 D6 -3.09153 0.00036 -0.00178 -0.00194 -0.00375 -3.09528 D7 -3.12095 -0.00002 0.00006 -0.00042 -0.00036 -3.12131 D8 0.02163 0.00001 0.00001 0.00047 0.00048 0.02211 D9 0.00729 -0.00003 0.00008 -0.00132 -0.00124 0.00605 D10 -3.13331 -0.00001 0.00003 -0.00043 -0.00040 -3.13371 D11 3.12608 0.00002 -0.00006 0.00061 0.00055 3.12663 D12 -0.03619 -0.00001 -0.00012 -0.00108 -0.00120 -0.03739 D13 -0.00182 0.00003 -0.00008 0.00153 0.00145 -0.00036 D14 3.11909 0.00000 -0.00014 -0.00016 -0.00029 3.11880 D15 2.40855 0.00283 0.00000 0.00000 0.00000 2.40856 D16 -1.72394 0.00153 0.00325 0.00251 0.00575 -1.71819 D17 0.24423 0.00154 0.00317 0.00282 0.00599 0.25022 D18 0.25178 0.00131 0.00440 -0.00094 0.00346 0.25524 D19 2.40247 0.00001 0.00765 0.00156 0.00921 2.41168 D20 -1.91255 0.00001 0.00757 0.00187 0.00945 -1.90310 D21 -1.68747 0.00142 0.00405 0.00167 0.00572 -1.68175 D22 0.46322 0.00012 0.00730 0.00418 0.01147 0.47469 D23 2.43139 0.00012 0.00722 0.00449 0.01171 2.44310 D24 3.08871 -0.00056 0.00029 -0.00478 -0.00449 3.08423 D25 -1.10862 -0.00055 0.00032 -0.00486 -0.00454 -1.11317 D26 1.00072 -0.00056 0.00030 -0.00508 -0.00478 0.99594 D27 0.96776 0.00030 -0.00140 -0.00756 -0.00897 0.95880 D28 3.05361 0.00031 -0.00137 -0.00764 -0.00902 3.04459 D29 -1.12023 0.00030 -0.00139 -0.00786 -0.00927 -1.12949 D30 -1.03065 0.00020 -0.00144 -0.00867 -0.01009 -1.04074 D31 1.05520 0.00021 -0.00142 -0.00875 -0.01015 1.04505 D32 -3.11864 0.00020 -0.00143 -0.00898 -0.01039 -3.12903 D33 -0.00670 0.00001 -0.00002 0.00038 0.00037 -0.00633 D34 3.13677 0.00002 -0.00003 0.00098 0.00095 3.13772 D35 3.13390 -0.00001 0.00003 -0.00051 -0.00048 3.13342 D36 -0.00581 -0.00000 0.00001 0.00009 0.00010 -0.00571 D37 0.00052 0.00001 -0.00004 0.00036 0.00032 0.00084 D38 -3.13791 -0.00001 0.00003 -0.00033 -0.00030 -3.13821 D39 3.14023 -0.00000 -0.00003 -0.00023 -0.00026 3.13996 D40 0.00179 -0.00002 0.00005 -0.00093 -0.00088 0.00091 D41 0.00490 -0.00001 0.00004 -0.00014 -0.00010 0.00480 D42 -3.13435 -0.00000 0.00004 0.00004 0.00008 -3.13427 D43 -3.13984 0.00001 -0.00004 0.00055 0.00051 -3.13933 D44 0.00409 0.00001 -0.00004 0.00073 0.00070 0.00478 D45 -0.00425 -0.00001 0.00002 -0.00082 -0.00080 -0.00505 D46 -3.12524 0.00002 0.00008 0.00087 0.00095 -3.12429 D47 3.13501 -0.00002 0.00002 -0.00100 -0.00098 3.13403 D48 0.01402 0.00001 0.00008 0.00069 0.00077 0.01479 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.011764 0.001800 NO RMS Displacement 0.002779 0.001200 NO Predicted change in Energy=-6.200803D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075210 -0.031129 -0.293543 2 6 0 0.376175 0.173854 1.162165 3 6 0 1.797800 -0.240897 1.605353 4 6 0 2.570410 0.657269 2.571585 5 1 0 3.523492 0.183121 2.818504 6 1 0 2.778578 1.631126 2.130002 7 1 0 2.026577 0.824922 3.502781 8 6 0 -1.065999 -0.743461 -0.665370 9 6 0 -1.360635 -0.971560 -2.006065 10 6 0 -0.517735 -0.481373 -2.995562 11 6 0 0.620975 0.236719 -2.636188 12 6 0 0.916043 0.457023 -1.298535 13 1 0 1.796154 1.030901 -1.033741 14 1 0 1.279306 0.627864 -3.402827 15 1 0 -0.744963 -0.653934 -4.040724 16 1 0 -2.249515 -1.529915 -2.274595 17 1 0 -1.731825 -1.122069 0.102424 18 1 0 1.693684 -1.239347 2.042390 19 1 0 2.405550 -0.373144 0.708329 20 35 0 -0.056476 2.126099 1.592329 21 1 0 -0.373248 -0.321042 1.771115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500561 0.000000 3 C 2.572377 1.545785 0.000000 4 C 3.861201 2.652324 1.528801 0.000000 5 H 4.649881 3.556564 2.151636 1.092772 0.000000 6 H 3.993102 2.971849 2.177534 1.089370 1.767951 7 H 4.353474 2.937039 2.188274 1.091324 1.766606 8 C 1.395718 2.502242 3.689187 5.065905 5.836039 9 C 2.424622 3.790272 4.853032 6.249886 6.961641 10 C 2.802714 4.302917 5.156350 6.467323 7.111711 11 C 2.420246 3.806753 4.427607 5.576564 6.179090 12 C 1.398321 2.535091 3.114025 4.213651 4.880965 13 H 2.153474 2.751886 2.929555 3.706406 4.306068 14 H 3.398789 4.675566 5.109349 6.112398 6.628659 15 H 3.886121 5.386301 6.205999 7.512229 8.122154 16 H 3.402245 4.648483 5.752940 7.176414 7.886809 17 H 2.147630 2.691864 3.936180 5.269917 6.057967 18 H 3.088014 2.123149 1.094872 2.155424 2.444170 19 H 2.559533 2.150241 1.091559 2.135568 2.451951 20 Br 2.868360 2.045357 3.006855 3.164953 4.253802 21 H 2.132599 1.085070 2.178841 3.203586 4.066421 6 7 8 9 10 6 H 0.000000 7 H 1.760680 0.000000 8 C 5.313524 5.421931 0.000000 9 C 6.404225 6.711776 1.391511 0.000000 10 C 6.449785 7.099886 2.408127 1.389197 0.000000 11 C 5.414443 6.325239 2.773222 2.404948 1.393365 12 C 4.074606 4.941788 2.402197 2.779336 2.411681 13 H 3.366704 4.547038 3.387622 3.862717 3.389660 14 H 5.819496 6.948716 3.856768 3.387978 2.150728 15 H 7.464228 8.171470 3.391769 2.149367 1.083409 16 H 7.394212 7.563616 2.146818 1.083502 2.149022 17 H 5.659937 5.429437 1.084516 2.146196 3.388513 18 H 3.069900 2.550445 3.897911 5.078440 5.553904 19 H 2.485438 3.063975 3.751778 4.680832 4.719759 20 Br 2.927733 3.111590 3.788234 4.923897 5.297208 21 H 3.724750 3.173493 2.568035 3.957928 4.771561 11 12 13 14 15 11 C 0.000000 12 C 1.387413 0.000000 13 H 2.140002 1.083535 0.000000 14 H 1.083572 2.142240 2.458076 0.000000 15 H 2.152155 3.393047 4.282277 2.479433 0.000000 16 H 3.389906 3.862819 4.946205 4.287365 2.479967 17 H 3.857716 3.386358 4.286349 4.941251 4.284708 18 H 5.021809 3.826771 3.824540 5.771358 6.579816 19 H 3.839589 2.633498 2.318947 4.378589 5.705969 20 Br 4.680711 3.476881 3.395282 5.383363 6.319327 21 H 4.552351 3.419124 3.794901 5.513713 5.833221 16 17 18 19 20 16 H 0.000000 17 H 2.466690 0.000000 18 H 5.854025 3.938443 0.000000 19 H 5.648503 4.248045 1.742636 0.000000 20 Br 5.755776 3.946797 3.819926 3.617906 0.000000 21 H 4.620554 2.296064 2.277955 2.975558 2.474026 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6303489 0.5586399 0.4951134 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.1263959403 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.99D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.000982 0.000540 -0.000655 Rot= 1.000000 0.000312 0.000036 0.000486 Ang= 0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82885801 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001161465 -0.003246044 0.000716478 2 6 0.001012032 0.003702598 0.000342203 3 6 0.001602965 0.001330470 -0.003825101 4 6 -0.001389166 -0.001807759 0.002760104 5 1 0.000002241 0.000009206 0.000009401 6 1 0.000000270 0.000009166 -0.000009535 7 1 -0.000005936 -0.000006280 0.000008596 8 6 -0.000011016 -0.000001724 -0.000017722 9 6 -0.000002338 0.000005815 -0.000009541 10 6 -0.000017329 -0.000009682 0.000003652 11 6 0.000015029 -0.000014133 0.000002136 12 6 -0.000028510 0.000032182 -0.000001002 13 1 0.000006698 0.000000097 -0.000001216 14 1 -0.000002912 0.000002296 0.000002318 15 1 -0.000002104 0.000006273 0.000000621 16 1 0.000000334 -0.000008580 0.000001199 17 1 0.000000792 -0.000001620 -0.000008310 18 1 -0.000011771 -0.000003277 -0.000004309 19 1 -0.000003374 -0.000007209 0.000022754 20 35 0.000002484 0.000016035 0.000002615 21 1 -0.000006922 -0.000007830 0.000004660 ------------------------------------------------------------------- Cartesian Forces: Max 0.003825101 RMS 0.000968077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003162455 RMS 0.000521606 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 24 out of 61 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= -6.02D-06 DEPred=-6.20D-06 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 1.3931D+00 1.0847D-01 Trust test= 9.71D-01 RLast= 3.62D-02 DXMaxT set to 8.28D-01 ITU= 1 1 0 Eigenvalues --- 0.00235 0.00299 0.01343 0.01633 0.02065 Eigenvalues --- 0.02154 0.02195 0.02238 0.02269 0.02374 Eigenvalues --- 0.02653 0.02847 0.03576 0.04520 0.05173 Eigenvalues --- 0.05434 0.05658 0.08539 0.10125 0.11439 Eigenvalues --- 0.12275 0.13218 0.14462 0.15396 0.15740 Eigenvalues --- 0.15928 0.15991 0.16053 0.16327 0.17961 Eigenvalues --- 0.20940 0.21714 0.22113 0.22849 0.23074 Eigenvalues --- 0.25389 0.28913 0.31626 0.32162 0.33735 Eigenvalues --- 0.33962 0.34568 0.34594 0.34997 0.35215 Eigenvalues --- 0.35451 0.35574 0.35589 0.35630 0.35857 Eigenvalues --- 0.36656 0.42615 0.42729 0.46339 0.47272 Eigenvalues --- 0.484181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.59834243D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00438 -0.00438 Iteration 1 RMS(Cart)= 0.00112720 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83565 0.00002 -0.00000 0.00004 0.00004 2.83569 R2 2.63753 0.00003 -0.00000 0.00005 0.00005 2.63757 R3 2.64244 -0.00000 0.00000 0.00000 0.00000 2.64245 R4 2.92111 0.00001 -0.00001 0.00003 0.00002 2.92113 R5 3.86516 0.00002 0.00001 0.00010 0.00011 3.86528 R6 2.05048 0.00001 -0.00000 0.00004 0.00004 2.05053 R7 2.88902 -0.00001 -0.00000 -0.00005 -0.00005 2.88897 R8 2.06901 0.00000 -0.00000 0.00002 0.00001 2.06902 R9 2.06275 -0.00002 0.00000 -0.00005 -0.00005 2.06270 R10 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R11 2.05861 0.00001 -0.00000 0.00004 0.00004 2.05865 R12 2.06230 0.00001 0.00000 0.00003 0.00003 2.06233 R13 2.62957 0.00000 0.00000 0.00003 0.00003 2.62960 R14 2.04944 -0.00001 0.00000 -0.00002 -0.00002 2.04942 R15 2.62520 -0.00001 -0.00000 -0.00005 -0.00005 2.62515 R16 2.04752 0.00000 -0.00000 0.00001 0.00001 2.04753 R17 2.63308 0.00001 0.00000 0.00004 0.00004 2.63312 R18 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 R19 2.62183 0.00000 -0.00000 -0.00000 -0.00000 2.62183 R20 2.04765 -0.00000 0.00000 -0.00001 -0.00001 2.04765 R21 2.04758 0.00001 -0.00000 0.00002 0.00002 2.04761 A1 2.08536 0.00001 -0.00000 0.00006 0.00006 2.08542 A2 2.12814 0.00001 0.00000 -0.00001 -0.00001 2.12813 A3 2.06959 -0.00002 -0.00000 -0.00005 -0.00005 2.06954 A4 2.01080 0.00011 -0.00000 0.00024 0.00024 2.01104 A5 1.86710 0.00113 -0.00001 -0.00005 -0.00006 1.86704 A6 1.92155 -0.00122 0.00002 -0.00007 -0.00005 1.92149 A7 1.97179 0.00008 -0.00000 -0.00007 -0.00007 1.97172 A8 1.93041 -0.00013 0.00001 -0.00011 -0.00010 1.93031 A9 1.74285 0.00000 -0.00001 0.00001 0.00000 1.74286 A10 2.08099 0.00001 -0.00000 -0.00010 -0.00011 2.08089 A11 1.84592 0.00003 0.00001 -0.00016 -0.00015 1.84577 A12 1.88488 -0.00003 -0.00001 0.00017 0.00016 1.88505 A13 1.90873 -0.00116 0.00002 0.00012 0.00014 1.90887 A14 1.88513 0.00114 -0.00001 0.00000 -0.00001 1.88512 A15 1.84470 -0.00001 0.00000 -0.00003 -0.00002 1.84467 A16 1.90569 0.00002 0.00000 0.00016 0.00016 1.90585 A17 1.94505 -0.00001 -0.00000 -0.00011 -0.00011 1.94494 A18 1.95811 -0.00001 0.00000 -0.00005 -0.00005 1.95806 A19 1.88895 -0.00000 0.00000 -0.00001 -0.00001 1.88895 A20 1.88439 -0.00001 -0.00000 -0.00005 -0.00005 1.88434 A21 1.87944 0.00001 -0.00000 0.00006 0.00006 1.87950 A22 2.11001 0.00001 -0.00000 0.00006 0.00006 2.11007 A23 2.08467 -0.00000 -0.00000 0.00003 0.00003 2.08470 A24 2.08850 -0.00001 0.00000 -0.00008 -0.00008 2.08842 A25 2.09434 -0.00000 -0.00000 -0.00003 -0.00003 2.09432 A26 2.09089 0.00000 0.00000 -0.00001 -0.00001 2.09088 A27 2.09795 0.00000 0.00000 0.00004 0.00004 2.09799 A28 2.08748 -0.00000 -0.00000 -0.00001 -0.00001 2.08747 A29 2.09865 0.00000 0.00000 0.00003 0.00003 2.09868 A30 2.09705 -0.00000 -0.00000 -0.00002 -0.00002 2.09703 A31 2.09937 0.00001 0.00000 0.00004 0.00004 2.09941 A32 2.09448 -0.00000 -0.00000 -0.00002 -0.00002 2.09446 A33 2.08933 -0.00000 0.00000 -0.00002 -0.00002 2.08931 A34 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10553 A35 2.09172 0.00000 -0.00000 -0.00000 -0.00000 2.09172 A36 2.08571 -0.00000 0.00000 0.00001 0.00002 2.08573 D1 2.22903 -0.00075 -0.00000 -0.00186 -0.00186 2.22717 D2 -1.84632 0.00036 -0.00001 -0.00181 -0.00182 -1.84814 D3 0.03159 0.00038 -0.00002 -0.00185 -0.00187 0.02972 D4 -0.89784 -0.00075 0.00000 -0.00187 -0.00186 -0.89970 D5 1.30999 0.00036 -0.00001 -0.00182 -0.00183 1.30816 D6 -3.09528 0.00037 -0.00002 -0.00186 -0.00187 -3.09715 D7 -3.12131 0.00000 -0.00000 0.00013 0.00013 -3.12118 D8 0.02211 -0.00000 0.00000 0.00007 0.00007 0.02218 D9 0.00605 0.00000 -0.00001 0.00014 0.00014 0.00619 D10 -3.13371 0.00000 -0.00000 0.00008 0.00007 -3.13363 D11 3.12663 -0.00000 0.00000 -0.00033 -0.00033 3.12631 D12 -0.03739 0.00000 -0.00001 0.00002 0.00002 -0.03737 D13 -0.00036 -0.00001 0.00001 -0.00034 -0.00033 -0.00070 D14 3.11880 -0.00000 -0.00000 0.00001 0.00001 3.11881 D15 2.40856 0.00316 0.00000 0.00000 0.00000 2.40856 D16 -1.71819 0.00163 0.00003 -0.00004 -0.00002 -1.71821 D17 0.25022 0.00162 0.00003 -0.00007 -0.00005 0.25017 D18 0.25524 0.00145 0.00002 -0.00007 -0.00006 0.25518 D19 2.41168 -0.00009 0.00004 -0.00012 -0.00008 2.41160 D20 -1.90310 -0.00010 0.00004 -0.00015 -0.00011 -1.90321 D21 -1.68175 0.00148 0.00003 0.00001 0.00004 -1.68172 D22 0.47469 -0.00006 0.00005 -0.00004 0.00002 0.47470 D23 2.44310 -0.00007 0.00005 -0.00006 -0.00001 2.44308 D24 3.08423 -0.00065 -0.00002 0.00011 0.00009 3.08432 D25 -1.11317 -0.00065 -0.00002 0.00014 0.00012 -1.11305 D26 0.99594 -0.00065 -0.00002 0.00010 0.00008 0.99602 D27 0.95880 0.00032 -0.00004 0.00030 0.00026 0.95906 D28 3.04459 0.00033 -0.00004 0.00033 0.00029 3.04487 D29 -1.12949 0.00032 -0.00004 0.00029 0.00025 -1.12924 D30 -1.04074 0.00032 -0.00004 0.00027 0.00022 -1.04052 D31 1.04505 0.00033 -0.00004 0.00029 0.00025 1.04530 D32 -3.12903 0.00032 -0.00005 0.00026 0.00021 -3.12882 D33 -0.00633 -0.00000 0.00000 0.00002 0.00002 -0.00631 D34 3.13772 -0.00000 0.00000 -0.00013 -0.00012 3.13760 D35 3.13342 0.00000 -0.00000 0.00009 0.00009 3.13351 D36 -0.00571 -0.00000 0.00000 -0.00006 -0.00006 -0.00577 D37 0.00084 -0.00000 0.00000 0.00001 0.00001 0.00085 D38 -3.13821 0.00000 -0.00000 0.00006 0.00006 -3.13815 D39 3.13996 0.00000 -0.00000 0.00016 0.00016 3.14012 D40 0.00091 0.00000 -0.00000 0.00021 0.00021 0.00112 D41 0.00480 -0.00000 -0.00000 -0.00021 -0.00021 0.00459 D42 -3.13427 0.00000 0.00000 0.00006 0.00006 -3.13421 D43 -3.13933 -0.00000 0.00000 -0.00026 -0.00026 -3.13959 D44 0.00478 0.00000 0.00000 0.00001 0.00001 0.00479 D45 -0.00505 0.00001 -0.00000 0.00038 0.00037 -0.00468 D46 -3.12429 -0.00000 0.00000 0.00003 0.00003 -3.12426 D47 3.13403 0.00000 -0.00000 0.00011 0.00011 3.13413 D48 0.01479 -0.00000 0.00000 -0.00024 -0.00024 0.01455 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003765 0.001800 NO RMS Displacement 0.001127 0.001200 YES Predicted change in Energy=-7.448730D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075205 -0.030659 -0.293674 2 6 0 0.376326 0.174527 1.161994 3 6 0 1.797479 -0.241315 1.605710 4 6 0 2.570508 0.656648 2.571754 5 1 0 3.523212 0.182023 2.819208 6 1 0 2.779441 1.630164 2.129724 7 1 0 2.026516 0.825069 3.502737 8 6 0 -1.065473 -0.743959 -0.665366 9 6 0 -1.360127 -0.972389 -2.006018 10 6 0 -0.517763 -0.481585 -2.995626 11 6 0 0.620435 0.237442 -2.636412 12 6 0 0.915399 0.458272 -1.298824 13 1 0 1.795087 1.032894 -1.034183 14 1 0 1.278317 0.629119 -3.403159 15 1 0 -0.744986 -0.654319 -4.040759 16 1 0 -2.248534 -1.531597 -2.274363 17 1 0 -1.730885 -1.123151 0.102482 18 1 0 1.692194 -1.239486 2.043122 19 1 0 2.405446 -0.374560 0.709013 20 35 0 -0.054611 2.127374 1.591419 21 1 0 -0.373626 -0.319482 1.771051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500581 0.000000 3 C 2.572598 1.545796 0.000000 4 C 3.861296 2.652225 1.528775 0.000000 5 H 4.650163 3.556586 2.151731 1.092771 0.000000 6 H 3.993004 2.971590 2.177446 1.089393 1.767964 7 H 4.353460 2.936904 2.188228 1.091339 1.766584 8 C 1.395743 2.502328 3.688758 5.065669 5.835728 9 C 2.424697 3.790380 4.852785 6.249772 6.961499 10 C 2.802764 4.302985 5.156585 6.467512 7.112112 11 C 2.420243 3.806762 4.428345 5.577052 6.180046 12 C 1.398322 2.535101 3.115093 4.214275 4.882129 13 H 2.153483 2.751885 2.931322 3.707509 4.308018 14 H 3.398776 4.675561 5.110377 6.113109 6.630030 15 H 3.886169 5.386369 6.206232 7.512421 8.122569 16 H 3.402310 4.648580 5.752392 7.176102 7.886318 17 H 2.147660 2.692001 3.935312 5.269437 6.057195 18 H 3.088128 2.123047 1.094879 2.155508 2.444509 19 H 2.560014 2.150353 1.091533 2.135519 2.451960 20 Br 2.868368 2.045416 3.006847 3.164703 4.253549 21 H 2.132595 1.085092 2.178795 3.203417 4.066385 6 7 8 9 10 6 H 0.000000 7 H 1.760750 0.000000 8 C 5.313413 5.421746 0.000000 9 C 6.404191 6.711675 1.391527 0.000000 10 C 6.449826 7.099959 2.408098 1.389169 0.000000 11 C 5.414521 6.325466 2.773167 2.404936 1.393388 12 C 4.074669 4.942075 2.402183 2.779376 2.411726 13 H 3.366897 4.547570 3.387629 3.862770 3.389716 14 H 5.819644 6.949072 3.856709 3.387952 2.150733 15 H 7.464269 8.171545 3.391758 2.149358 1.083407 16 H 7.394136 7.563386 2.146830 1.083508 2.149026 17 H 5.659814 5.429121 1.084505 2.146151 3.388443 18 H 3.069935 2.550419 3.896945 5.077749 5.554035 19 H 2.485399 3.063918 3.751354 4.680634 4.720271 20 Br 2.927259 3.111306 3.789390 4.924881 5.297373 21 H 3.724460 3.173234 2.568066 3.957995 4.771610 11 12 13 14 15 11 C 0.000000 12 C 1.387412 0.000000 13 H 2.140020 1.083547 0.000000 14 H 1.083568 2.142224 2.458075 0.000000 15 H 2.152162 3.393073 4.282307 2.479416 0.000000 16 H 3.389921 3.862865 4.946264 4.287371 2.480006 17 H 3.857650 3.386352 4.286376 4.941181 4.284653 18 H 5.022750 3.828105 3.826761 5.772777 6.579960 19 H 3.840921 2.635385 2.322110 4.380382 5.706472 20 Br 4.679967 3.475676 3.393090 5.382126 6.319483 21 H 4.552368 3.419155 3.794941 5.513730 5.833281 16 17 18 19 20 16 H 0.000000 17 H 2.466614 0.000000 18 H 5.852807 3.936634 0.000000 19 H 5.647903 4.247059 1.742605 0.000000 20 Br 5.757225 3.948764 3.819832 3.618038 0.000000 21 H 4.620593 2.296118 2.277728 2.975602 2.474095 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6305537 0.5585392 0.4951360 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.1232308137 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.99D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.000591 0.000960 -0.000263 Rot= 1.000000 0.000132 -0.000012 0.000222 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82885806 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001169054 -0.003246025 0.000704907 2 6 0.000968556 0.003725397 0.000352173 3 6 0.001588803 0.001307420 -0.003830648 4 6 -0.001389999 -0.001787079 0.002773913 5 1 0.000000206 -0.000000343 0.000000368 6 1 0.000000221 -0.000002621 0.000006160 7 1 0.000000373 0.000000313 -0.000001096 8 6 0.000001914 0.000001509 -0.000001306 9 6 0.000002188 -0.000000639 0.000005601 10 6 0.000003229 -0.000000296 -0.000001835 11 6 -0.000004891 0.000008171 0.000001094 12 6 0.000005794 -0.000008809 -0.000001963 13 1 0.000000222 -0.000000874 0.000001846 14 1 -0.000000232 0.000001322 0.000000261 15 1 -0.000000189 0.000001200 -0.000000181 16 1 0.000000127 0.000000702 0.000001675 17 1 -0.000000622 -0.000002371 0.000002337 18 1 0.000003366 0.000001768 0.000002064 19 1 -0.000006100 -0.000000545 -0.000014447 20 35 -0.000004750 0.000003413 0.000002114 21 1 0.000000839 -0.000001616 -0.000003038 ------------------------------------------------------------------- Cartesian Forces: Max 0.003830648 RMS 0.000968303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003166925 RMS 0.000522239 Search for a local minimum. Step number 4 out of a maximum of 115 on scan point 24 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.43D-08 DEPred=-7.45D-08 R= 5.95D-01 Trust test= 5.95D-01 RLast= 4.68D-03 DXMaxT set to 8.28D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00298 0.00305 0.01349 0.01641 0.02071 Eigenvalues --- 0.02151 0.02194 0.02242 0.02274 0.02365 Eigenvalues --- 0.02671 0.02850 0.03549 0.04505 0.05180 Eigenvalues --- 0.05418 0.05659 0.08435 0.10120 0.11887 Eigenvalues --- 0.12426 0.13296 0.14556 0.15348 0.15626 Eigenvalues --- 0.15904 0.15969 0.16024 0.16322 0.17954 Eigenvalues --- 0.21090 0.21894 0.22332 0.22797 0.23149 Eigenvalues --- 0.25951 0.28914 0.31726 0.32695 0.33726 Eigenvalues --- 0.33982 0.34593 0.34681 0.35148 0.35267 Eigenvalues --- 0.35458 0.35574 0.35591 0.35630 0.35896 Eigenvalues --- 0.36593 0.42690 0.42763 0.46308 0.47298 Eigenvalues --- 0.484581000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.30642781D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.57297 0.42668 0.00036 Iteration 1 RMS(Cart)= 0.00049016 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83569 -0.00001 -0.00002 -0.00001 -0.00003 2.83566 R2 2.63757 -0.00001 -0.00002 0.00002 -0.00000 2.63757 R3 2.64245 -0.00000 -0.00000 0.00000 0.00000 2.64245 R4 2.92113 0.00000 -0.00001 0.00001 0.00001 2.92114 R5 3.86528 0.00001 -0.00005 0.00010 0.00005 3.86533 R6 2.05053 -0.00000 -0.00002 0.00001 -0.00000 2.05052 R7 2.88897 0.00000 0.00002 -0.00001 0.00001 2.88898 R8 2.06902 -0.00000 -0.00001 0.00000 -0.00000 2.06902 R9 2.06270 0.00001 0.00002 -0.00001 0.00001 2.06271 R10 2.06504 0.00000 0.00000 -0.00000 0.00000 2.06504 R11 2.05865 -0.00000 -0.00002 0.00001 -0.00001 2.05864 R12 2.06233 -0.00000 -0.00001 0.00001 -0.00000 2.06233 R13 2.62960 -0.00000 -0.00001 -0.00001 -0.00002 2.62958 R14 2.04942 0.00000 0.00001 -0.00000 0.00001 2.04943 R15 2.62515 0.00000 0.00002 -0.00001 0.00002 2.62516 R16 2.04753 -0.00000 -0.00000 0.00000 -0.00000 2.04753 R17 2.63312 -0.00000 -0.00002 0.00001 -0.00001 2.63311 R18 2.04734 0.00000 0.00000 -0.00000 0.00000 2.04734 R19 2.62183 -0.00000 0.00000 -0.00000 0.00000 2.62183 R20 2.04765 0.00000 0.00000 -0.00000 0.00000 2.04765 R21 2.04761 0.00000 -0.00001 0.00001 -0.00000 2.04761 A1 2.08542 0.00000 -0.00003 0.00003 0.00000 2.08543 A2 2.12813 -0.00001 0.00001 -0.00001 -0.00000 2.12813 A3 2.06954 0.00000 0.00002 -0.00002 0.00000 2.06954 A4 2.01104 0.00001 -0.00010 0.00006 -0.00004 2.01100 A5 1.86704 0.00117 0.00002 -0.00003 -0.00001 1.86703 A6 1.92149 -0.00119 0.00002 -0.00002 0.00001 1.92150 A7 1.97172 0.00012 0.00003 -0.00001 0.00002 1.97174 A8 1.93031 -0.00010 0.00004 -0.00000 0.00004 1.93035 A9 1.74286 -0.00002 -0.00000 -0.00001 -0.00001 1.74284 A10 2.08089 0.00004 0.00005 -0.00004 0.00001 2.08089 A11 1.84577 0.00003 0.00006 -0.00006 0.00000 1.84578 A12 1.88505 -0.00006 -0.00007 0.00001 -0.00005 1.88499 A13 1.90887 -0.00118 -0.00006 0.00001 -0.00005 1.90882 A14 1.88512 0.00114 0.00001 0.00008 0.00008 1.88520 A15 1.84467 -0.00000 0.00001 -0.00001 0.00000 1.84468 A16 1.90585 -0.00000 -0.00007 0.00007 -0.00000 1.90585 A17 1.94494 0.00001 0.00005 0.00000 0.00005 1.94499 A18 1.95806 -0.00000 0.00002 -0.00004 -0.00002 1.95804 A19 1.88895 -0.00000 0.00000 0.00000 0.00000 1.88895 A20 1.88434 0.00000 0.00002 -0.00003 -0.00001 1.88433 A21 1.87950 -0.00000 -0.00003 -0.00000 -0.00003 1.87948 A22 2.11007 -0.00000 -0.00002 0.00002 -0.00001 2.11006 A23 2.08470 0.00000 -0.00001 0.00001 -0.00000 2.08469 A24 2.08842 0.00000 0.00004 -0.00002 0.00001 2.08843 A25 2.09432 0.00000 0.00001 -0.00000 0.00001 2.09432 A26 2.09088 -0.00000 0.00001 -0.00001 -0.00001 2.09087 A27 2.09799 0.00000 -0.00002 0.00002 -0.00000 2.09799 A28 2.08747 -0.00000 0.00000 -0.00001 -0.00000 2.08747 A29 2.09868 0.00000 -0.00001 0.00001 -0.00000 2.09868 A30 2.09703 -0.00000 0.00001 -0.00001 0.00000 2.09704 A31 2.09941 -0.00000 -0.00002 0.00001 -0.00001 2.09940 A32 2.09446 0.00000 0.00001 0.00000 0.00001 2.09447 A33 2.08931 0.00000 0.00001 -0.00001 0.00000 2.08931 A34 2.10553 0.00000 0.00000 0.00000 0.00001 2.10554 A35 2.09172 -0.00000 0.00000 0.00000 0.00000 2.09172 A36 2.08573 0.00000 -0.00001 -0.00000 -0.00001 2.08572 D1 2.22717 -0.00074 0.00079 0.00003 0.00083 2.22800 D2 -1.84814 0.00036 0.00078 0.00003 0.00081 -1.84733 D3 0.02972 0.00039 0.00080 -0.00000 0.00079 0.03052 D4 -0.89970 -0.00074 0.00080 0.00002 0.00082 -0.89888 D5 1.30816 0.00037 0.00078 0.00002 0.00081 1.30897 D6 -3.09715 0.00039 0.00080 -0.00001 0.00079 -3.09636 D7 -3.12118 0.00000 -0.00006 0.00004 -0.00002 -3.12120 D8 0.02218 0.00000 -0.00003 -0.00001 -0.00004 0.02215 D9 0.00619 -0.00000 -0.00006 0.00005 -0.00001 0.00618 D10 -3.13363 -0.00000 -0.00003 0.00000 -0.00003 -3.13366 D11 3.12631 0.00000 0.00014 -0.00007 0.00007 3.12638 D12 -0.03737 -0.00000 -0.00001 0.00008 0.00007 -0.03730 D13 -0.00070 0.00000 0.00014 -0.00008 0.00007 -0.00063 D14 3.11881 0.00000 -0.00000 0.00007 0.00006 3.11887 D15 2.40856 0.00317 -0.00000 0.00000 0.00000 2.40856 D16 -1.71821 0.00163 0.00001 -0.00006 -0.00005 -1.71826 D17 0.25017 0.00162 0.00002 -0.00009 -0.00007 0.25010 D18 0.25518 0.00146 0.00002 0.00001 0.00003 0.25521 D19 2.41160 -0.00008 0.00003 -0.00005 -0.00002 2.41158 D20 -1.90321 -0.00009 0.00004 -0.00008 -0.00004 -1.90325 D21 -1.68172 0.00147 -0.00002 0.00003 0.00001 -1.68170 D22 0.47470 -0.00006 -0.00001 -0.00003 -0.00004 0.47466 D23 2.44308 -0.00008 0.00000 -0.00006 -0.00006 2.44303 D24 3.08432 -0.00064 -0.00004 -0.00014 -0.00018 3.08415 D25 -1.11305 -0.00064 -0.00005 -0.00009 -0.00014 -1.11319 D26 0.99602 -0.00064 -0.00003 -0.00012 -0.00015 0.99587 D27 0.95906 0.00032 -0.00011 -0.00004 -0.00015 0.95891 D28 3.04487 0.00032 -0.00012 0.00001 -0.00011 3.04476 D29 -1.12924 0.00032 -0.00010 -0.00002 -0.00012 -1.12937 D30 -1.04052 0.00032 -0.00009 -0.00008 -0.00017 -1.04069 D31 1.04530 0.00032 -0.00010 -0.00003 -0.00013 1.04516 D32 -3.12882 0.00032 -0.00009 -0.00006 -0.00015 -3.12897 D33 -0.00631 -0.00000 -0.00001 -0.00001 -0.00002 -0.00633 D34 3.13760 0.00000 0.00005 -0.00006 -0.00001 3.13758 D35 3.13351 -0.00000 -0.00004 0.00003 -0.00000 3.13351 D36 -0.00577 0.00000 0.00003 -0.00002 0.00001 -0.00576 D37 0.00085 0.00000 -0.00000 0.00000 0.00000 0.00085 D38 -3.13815 0.00000 -0.00003 0.00002 -0.00000 -3.13815 D39 3.14012 -0.00000 -0.00007 0.00006 -0.00001 3.14011 D40 0.00112 -0.00000 -0.00009 0.00007 -0.00001 0.00111 D41 0.00459 0.00000 0.00009 -0.00003 0.00005 0.00465 D42 -3.13421 -0.00000 -0.00003 -0.00001 -0.00004 -3.13425 D43 -3.13959 0.00000 0.00011 -0.00005 0.00006 -3.13953 D44 0.00479 -0.00000 -0.00000 -0.00003 -0.00004 0.00476 D45 -0.00468 -0.00000 -0.00016 0.00007 -0.00009 -0.00476 D46 -3.12426 -0.00000 -0.00001 -0.00007 -0.00009 -3.12435 D47 3.13413 -0.00000 -0.00004 0.00005 0.00001 3.13414 D48 0.01455 0.00000 0.00010 -0.00009 0.00001 0.01456 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001711 0.001800 YES RMS Displacement 0.000490 0.001200 YES Predicted change in Energy=-1.546575D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5006 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3957 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3983 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5458 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0454 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0851 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5288 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0949 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0915 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0894 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0913 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3915 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3892 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3934 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3874 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0835 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.486 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.9329 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.5758 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.2241 -DE/DX = 0.0 ! ! A5 A(1,2,20) 106.9737 -DE/DX = 0.0012 ! ! A6 A(1,2,21) 110.0935 -DE/DX = -0.0012 ! ! A7 A(3,2,20) 112.9714 -DE/DX = 0.0001 ! ! A8 A(3,2,21) 110.5987 -DE/DX = -0.0001 ! ! A9 A(20,2,21) 99.8583 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.226 -DE/DX = 0.0 ! ! A11 A(2,3,18) 105.7549 -DE/DX = 0.0 ! ! A12 A(2,3,19) 108.0052 -DE/DX = -0.0001 ! ! A13 A(4,3,18) 109.3699 -DE/DX = -0.0012 ! ! A14 A(4,3,19) 108.0095 -DE/DX = 0.0011 ! ! A15 A(18,3,19) 105.692 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.197 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.4367 -DE/DX = 0.0 ! ! A18 A(3,4,7) 112.1885 -DE/DX = 0.0 ! ! A19 A(5,4,6) 108.2286 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.9645 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.6877 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.8982 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.4443 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.6574 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.9954 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7986 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.2059 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.6034 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2452 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1512 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.2875 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0037 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.7086 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6382 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.8464 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.5033 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 127.6077 -DE/DX = -0.0007 ! ! D2 D(8,1,2,20) -105.8909 -DE/DX = 0.0004 ! ! D3 D(8,1,2,21) 1.7031 -DE/DX = 0.0004 ! ! D4 D(12,1,2,3) -51.5491 -DE/DX = -0.0007 ! ! D5 D(12,1,2,20) 74.9523 -DE/DX = 0.0004 ! ! D6 D(12,1,2,21) -177.4538 -DE/DX = 0.0004 ! ! D7 D(2,1,8,9) -178.8305 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.271 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.3547 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.5439 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 179.1242 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -2.1412 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.04 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 178.6946 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 138.0001 -DE/DX = 0.0032 ! ! D16 D(1,2,3,18) -98.446 -DE/DX = 0.0016 ! ! D17 D(1,2,3,19) 14.3337 -DE/DX = 0.0016 ! ! D18 D(20,2,3,4) 14.6207 -DE/DX = 0.0015 ! ! D19 D(20,2,3,18) 138.1746 -DE/DX = -0.0001 ! ! D20 D(20,2,3,19) -109.0457 -DE/DX = -0.0001 ! ! D21 D(21,2,3,4) -96.3553 -DE/DX = 0.0015 ! ! D22 D(21,2,3,18) 27.1986 -DE/DX = -0.0001 ! ! D23 D(21,2,3,19) 139.9784 -DE/DX = -0.0001 ! ! D24 D(2,3,4,5) 176.7186 -DE/DX = -0.0006 ! ! D25 D(2,3,4,6) -63.7731 -DE/DX = -0.0006 ! ! D26 D(2,3,4,7) 57.0677 -DE/DX = -0.0006 ! ! D27 D(18,3,4,5) 54.95 -DE/DX = 0.0003 ! ! D28 D(18,3,4,6) 174.4584 -DE/DX = 0.0003 ! ! D29 D(18,3,4,7) -64.7009 -DE/DX = 0.0003 ! ! D30 D(19,3,4,5) -59.6172 -DE/DX = 0.0003 ! ! D31 D(19,3,4,6) 59.8912 -DE/DX = 0.0003 ! ! D32 D(19,3,4,7) -179.2681 -DE/DX = 0.0003 ! ! D33 D(1,8,9,10) -0.3616 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.771 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.5367 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.3306 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 0.0488 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.8026 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.9156 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) 0.0643 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.2632 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.5769 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) -179.8853 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.2746 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) -0.2679 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -179.0069 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.5727 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.8337 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01777222 RMS(Int)= 0.00823844 Iteration 2 RMS(Cart)= 0.00021627 RMS(Int)= 0.00823746 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00823746 Iteration 1 RMS(Cart)= 0.01151176 RMS(Int)= 0.00535240 Iteration 2 RMS(Cart)= 0.00746619 RMS(Int)= 0.00593019 Iteration 3 RMS(Cart)= 0.00484537 RMS(Int)= 0.00681114 Iteration 4 RMS(Cart)= 0.00314592 RMS(Int)= 0.00752566 Iteration 5 RMS(Cart)= 0.00204315 RMS(Int)= 0.00803355 Iteration 6 RMS(Cart)= 0.00132722 RMS(Int)= 0.00837849 Iteration 7 RMS(Cart)= 0.00086227 RMS(Int)= 0.00860813 Iteration 8 RMS(Cart)= 0.00056026 RMS(Int)= 0.00875949 Iteration 9 RMS(Cart)= 0.00036404 RMS(Int)= 0.00885869 Iteration 10 RMS(Cart)= 0.00023656 RMS(Int)= 0.00892351 Iteration 11 RMS(Cart)= 0.00015372 RMS(Int)= 0.00896577 Iteration 12 RMS(Cart)= 0.00009989 RMS(Int)= 0.00899330 Iteration 13 RMS(Cart)= 0.00006491 RMS(Int)= 0.00901121 Iteration 14 RMS(Cart)= 0.00004218 RMS(Int)= 0.00902286 Iteration 15 RMS(Cart)= 0.00002741 RMS(Int)= 0.00903043 Iteration 16 RMS(Cart)= 0.00001781 RMS(Int)= 0.00903536 Iteration 17 RMS(Cart)= 0.00001158 RMS(Int)= 0.00903856 Iteration 18 RMS(Cart)= 0.00000752 RMS(Int)= 0.00904064 Iteration 19 RMS(Cart)= 0.00000489 RMS(Int)= 0.00904199 Iteration 20 RMS(Cart)= 0.00000318 RMS(Int)= 0.00904287 Iteration 21 RMS(Cart)= 0.00000206 RMS(Int)= 0.00904344 Iteration 22 RMS(Cart)= 0.00000134 RMS(Int)= 0.00904381 Iteration 23 RMS(Cart)= 0.00000087 RMS(Int)= 0.00904405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085726 -0.007909 -0.313331 2 6 0 0.401232 0.224199 1.135243 3 6 0 1.818162 -0.205672 1.579130 4 6 0 2.558347 0.627766 2.625903 5 1 0 3.501962 0.136122 2.875020 6 1 0 2.782554 1.626981 2.253640 7 1 0 1.983092 0.738267 3.546927 8 6 0 -1.054513 -0.734300 -0.660285 9 6 0 -1.362174 -0.987600 -1.993543 10 6 0 -0.533533 -0.508937 -3.000572 11 6 0 0.604041 0.222970 -2.666169 12 6 0 0.912060 0.468566 -1.335832 13 1 0 1.791056 1.052848 -1.090687 14 1 0 1.251243 0.605242 -3.446652 15 1 0 -0.770936 -0.701054 -4.040066 16 1 0 -2.249983 -1.556647 -2.242561 17 1 0 -1.709285 -1.104139 0.121181 18 1 0 1.708903 -1.215158 1.988808 19 1 0 2.431648 -0.315271 0.682955 20 35 0 -0.038623 2.163275 1.615458 21 1 0 -0.351417 -0.288522 1.725259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500596 0.000000 3 C 2.573296 1.545805 0.000000 4 C 3.893204 2.652937 1.529126 0.000000 5 H 4.675147 3.556558 2.152054 1.092787 0.000000 6 H 4.066337 2.981493 2.177989 1.089624 1.768141 7 H 4.365590 2.929635 2.188709 1.091519 1.766636 8 C 1.395767 2.502367 3.680582 5.070208 5.832451 9 C 2.424731 3.790431 4.846642 6.270500 6.973197 10 C 2.802815 4.303050 5.157141 6.519895 7.157087 11 C 2.420289 3.806819 4.436258 5.655899 6.253820 12 C 1.398343 2.535128 3.126119 4.293128 4.954734 13 H 2.153518 2.751914 2.951699 3.818700 4.415248 14 H 3.398836 4.675626 5.122252 6.211679 6.726764 15 H 3.886241 5.386455 6.206786 7.568687 8.171715 16 H 3.402360 4.648647 5.742844 7.182871 7.882892 17 H 2.147692 2.692041 3.921190 5.242691 6.023202 18 H 3.064637 2.123753 1.094914 2.126926 2.413791 19 H 2.567179 2.148995 1.091561 2.163428 2.480822 20 Br 2.906843 2.045506 3.010130 3.181672 4.269846 21 H 2.103731 1.085119 2.176072 3.180797 4.043613 6 7 8 9 10 6 H 0.000000 7 H 1.761121 0.000000 8 C 5.365603 5.394083 0.000000 9 C 6.484857 6.698226 1.391544 0.000000 10 C 6.570032 7.124511 2.408143 1.389198 0.000000 11 C 5.560727 6.385129 2.773218 2.404975 1.393408 12 C 4.210105 5.006115 2.402220 2.779414 2.411764 13 H 3.535141 4.652236 3.387685 3.862827 3.389770 14 H 5.990175 7.033026 3.856777 3.388011 2.150768 15 H 7.593271 8.198706 3.391820 2.149401 1.083428 16 H 7.461752 7.530188 2.146858 1.083527 2.149065 17 H 5.673008 5.363193 1.084525 2.146188 3.388509 18 H 3.049692 2.513719 3.858159 5.034125 5.515540 19 H 2.522406 3.084393 3.759415 4.691349 4.732671 20 Br 2.941756 3.138241 3.821908 4.970382 5.356621 21 H 3.710811 3.134120 2.526634 3.916609 4.734471 11 12 13 14 15 11 C 0.000000 12 C 1.387440 0.000000 13 H 2.140057 1.083566 0.000000 14 H 1.083585 2.142263 2.458114 0.000000 15 H 2.152202 3.393135 4.282384 2.479467 0.000000 16 H 3.389976 3.862921 4.946340 4.287445 2.480049 17 H 3.857721 3.386404 4.286443 4.941269 4.284734 18 H 4.995773 3.810921 3.825427 5.750438 6.539207 19 H 3.853113 2.645571 2.329788 4.392534 5.719467 20 Br 4.744484 3.533547 3.450217 5.451256 6.381663 21 H 4.523180 3.397033 3.784047 5.487804 5.795269 16 17 18 19 20 16 H 0.000000 17 H 2.466657 0.000000 18 H 5.804643 3.896712 0.000000 19 H 5.658386 4.252673 1.742816 0.000000 20 Br 5.797607 3.962319 3.821918 3.621463 0.000000 21 H 4.577804 2.254351 2.274431 2.971963 2.474108 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6340176 0.5487692 0.4864987 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 743.2388597000 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.04D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.006251 0.027581 0.012751 Rot= 0.999997 0.001225 -0.000964 0.001774 Ang= 0.27 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82921304 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000810524 0.000950992 -0.000197620 2 6 -0.002096164 -0.001798080 0.002398790 3 6 -0.000501660 -0.000506103 -0.000387762 4 6 -0.000101556 0.000653845 -0.000794969 5 1 -0.000050456 0.000049536 -0.000029173 6 1 0.000247906 0.000254828 0.000443883 7 1 -0.000349118 -0.000341018 -0.000442541 8 6 -0.000086896 0.000086492 -0.000048465 9 6 0.000035195 -0.000106122 0.000205006 10 6 0.000189631 0.000118716 0.000054671 11 6 0.000085146 -0.000046900 -0.000287797 12 6 -0.000275271 0.000165175 -0.000121106 13 1 0.000018824 0.000031755 0.000090353 14 1 -0.000022142 -0.000019647 -0.000034718 15 1 -0.000005889 0.000013382 0.000013996 16 1 0.000019023 0.000006864 0.000021648 17 1 -0.000049634 0.000016894 -0.000002436 18 1 -0.001429758 -0.001405616 -0.002579649 19 1 0.001932256 0.001969291 0.001465569 20 35 0.000899586 -0.001347672 -0.002651694 21 1 0.000730456 0.001253388 0.002884011 ------------------------------------------------------------------- Cartesian Forces: Max 0.002884011 RMS 0.000962278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002322562 RMS 0.000751565 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 25 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00298 0.00305 0.01349 0.01642 0.02070 Eigenvalues --- 0.02150 0.02194 0.02242 0.02274 0.02365 Eigenvalues --- 0.02670 0.02850 0.03545 0.04559 0.05129 Eigenvalues --- 0.05415 0.05655 0.08418 0.10062 0.11900 Eigenvalues --- 0.12463 0.13320 0.14543 0.15340 0.15620 Eigenvalues --- 0.15903 0.15968 0.16024 0.16322 0.18014 Eigenvalues --- 0.21095 0.21899 0.22341 0.22789 0.23158 Eigenvalues --- 0.25964 0.28912 0.31735 0.32720 0.33709 Eigenvalues --- 0.33982 0.34592 0.34681 0.35156 0.35272 Eigenvalues --- 0.35459 0.35574 0.35591 0.35630 0.35902 Eigenvalues --- 0.36588 0.42692 0.42771 0.46308 0.47299 Eigenvalues --- 0.484591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.32759753D-03 EMin= 2.97905014D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02579792 RMS(Int)= 0.00064740 Iteration 2 RMS(Cart)= 0.00067703 RMS(Int)= 0.00015985 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00015985 Iteration 1 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83571 -0.00004 0.00000 -0.00015 -0.00015 2.83556 R2 2.63762 -0.00007 0.00000 0.00031 0.00031 2.63792 R3 2.64249 0.00013 0.00000 -0.00008 -0.00008 2.64240 R4 2.92115 -0.00109 0.00000 -0.00556 -0.00556 2.91559 R5 3.86545 -0.00209 0.00000 0.00185 0.00185 3.86730 R6 2.05058 0.00047 0.00000 0.00066 0.00066 2.05123 R7 2.88963 -0.00035 0.00000 -0.00135 -0.00135 2.88828 R8 2.06909 0.00047 0.00000 0.00099 0.00099 2.07008 R9 2.06275 -0.00032 0.00000 -0.00016 -0.00016 2.06260 R10 2.06507 -0.00007 0.00000 -0.00017 -0.00017 2.06490 R11 2.05909 0.00013 0.00000 -0.00100 -0.00100 2.05809 R12 2.06267 -0.00022 0.00000 0.00059 0.00059 2.06326 R13 2.62964 -0.00014 0.00000 -0.00034 -0.00034 2.62930 R14 2.04946 0.00002 0.00000 0.00001 0.00001 2.04946 R15 2.62520 0.00016 0.00000 -0.00004 -0.00004 2.62516 R16 2.04757 -0.00002 0.00000 -0.00002 -0.00002 2.04755 R17 2.63316 -0.00014 0.00000 -0.00007 -0.00007 2.63309 R18 2.04738 -0.00001 0.00000 -0.00006 -0.00006 2.04732 R19 2.62188 0.00011 0.00000 -0.00001 -0.00001 2.62187 R20 2.04768 0.00000 0.00000 -0.00006 -0.00006 2.04762 R21 2.04764 0.00005 0.00000 -0.00011 -0.00011 2.04753 A1 2.08543 -0.00003 0.00000 -0.00058 -0.00058 2.08485 A2 2.12813 0.00004 0.00000 0.00098 0.00098 2.12910 A3 2.06954 -0.00001 0.00000 -0.00040 -0.00040 2.06913 A4 2.01187 -0.00049 0.00000 -0.00207 -0.00265 2.00922 A5 1.90503 -0.00193 0.00000 -0.03902 -0.03921 1.86582 A6 1.88175 0.00214 0.00000 0.04172 0.04168 1.92343 A7 1.97503 0.00121 0.00000 -0.00653 -0.00715 1.96788 A8 1.92650 -0.00111 0.00000 0.00612 0.00570 1.93220 A9 1.74276 0.00038 0.00000 0.00337 0.00389 1.74665 A10 2.08140 -0.00137 0.00000 -0.00515 -0.00541 2.07599 A11 1.84665 -0.00147 0.00000 -0.00650 -0.00671 1.83994 A12 1.88319 0.00232 0.00000 0.00761 0.00719 1.89038 A13 1.86992 0.00230 0.00000 0.04123 0.04139 1.91131 A14 1.92271 -0.00147 0.00000 -0.03411 -0.03405 1.88866 A15 1.84492 -0.00021 0.00000 -0.00092 -0.00054 1.84437 A16 1.90585 0.00004 0.00000 0.00210 0.00210 1.90796 A17 1.94502 0.00099 0.00000 -0.00102 -0.00102 1.94399 A18 1.95811 -0.00109 0.00000 -0.00078 -0.00078 1.95733 A19 1.88891 -0.00031 0.00000 0.00090 0.00090 1.88981 A20 1.88417 0.00035 0.00000 -0.00110 -0.00110 1.88307 A21 1.87957 0.00002 0.00000 -0.00009 -0.00009 1.87948 A22 2.11007 -0.00007 0.00000 0.00039 0.00039 2.11046 A23 2.08469 0.00006 0.00000 0.00001 0.00001 2.08470 A24 2.08843 0.00001 0.00000 -0.00040 -0.00040 2.08803 A25 2.09432 0.00007 0.00000 -0.00009 -0.00009 2.09423 A26 2.09088 -0.00005 0.00000 -0.00019 -0.00019 2.09068 A27 2.09798 -0.00002 0.00000 0.00029 0.00029 2.09827 A28 2.08747 0.00009 0.00000 -0.00015 -0.00015 2.08732 A29 2.09867 -0.00005 0.00000 0.00020 0.00020 2.09887 A30 2.09704 -0.00004 0.00000 -0.00005 -0.00005 2.09699 A31 2.09941 -0.00020 0.00000 0.00022 0.00022 2.09963 A32 2.09447 0.00005 0.00000 0.00009 0.00009 2.09456 A33 2.08931 0.00014 0.00000 -0.00031 -0.00031 2.08899 A34 2.10554 0.00011 0.00000 0.00003 0.00003 2.10557 A35 2.09172 -0.00014 0.00000 0.00037 0.00037 2.09208 A36 2.08572 0.00003 0.00000 -0.00039 -0.00039 2.08533 D1 2.20330 0.00005 0.00000 0.01864 0.01858 2.22188 D2 -1.83478 -0.00039 0.00000 -0.02647 -0.02603 -1.86082 D3 0.04266 0.00018 0.00000 -0.02060 -0.02099 0.02167 D4 -0.92359 0.00003 0.00000 0.01916 0.01911 -0.90448 D5 1.32152 -0.00041 0.00000 -0.02595 -0.02551 1.29601 D6 -3.08422 0.00016 0.00000 -0.02007 -0.02046 -3.10468 D7 -3.12120 0.00008 0.00000 0.00145 0.00145 -3.11975 D8 0.02215 0.00003 0.00000 0.00062 0.00062 0.02276 D9 0.00618 0.00010 0.00000 0.00095 0.00095 0.00713 D10 -3.13366 0.00005 0.00000 0.00012 0.00012 -3.13354 D11 3.12638 -0.00007 0.00000 -0.00134 -0.00134 3.12503 D12 -0.03730 -0.00002 0.00000 -0.00126 -0.00126 -0.03856 D13 -0.00063 -0.00009 0.00000 -0.00082 -0.00082 -0.00146 D14 3.11887 -0.00004 0.00000 -0.00073 -0.00073 3.11814 D15 2.51327 -0.00078 0.00000 0.00000 0.00001 2.51328 D16 -1.66440 0.00015 0.00000 0.04583 0.04581 -1.61859 D17 0.30385 0.00024 0.00000 0.04510 0.04519 0.34903 D18 0.30331 0.00130 0.00000 0.06298 0.06296 0.36627 D19 2.40883 0.00223 0.00000 0.10882 0.10876 2.51759 D20 -1.90611 0.00232 0.00000 0.10809 0.10814 -1.79797 D21 -1.63304 0.00082 0.00000 0.05885 0.05883 -1.57422 D22 0.47247 0.00175 0.00000 0.10468 0.10463 0.57710 D23 2.44072 0.00185 0.00000 0.10395 0.10401 2.54473 D24 3.06284 -0.00074 0.00000 0.00294 0.00288 3.06572 D25 -1.13452 -0.00048 0.00000 0.00479 0.00472 -1.12980 D26 0.97471 -0.00051 0.00000 0.00340 0.00334 0.97805 D27 0.96910 0.00026 0.00000 -0.01890 -0.01909 0.95001 D28 3.05493 0.00052 0.00000 -0.01705 -0.01724 3.03768 D29 -1.11902 0.00049 0.00000 -0.01844 -0.01863 -1.13765 D30 -1.02965 0.00000 0.00000 -0.02299 -0.02274 -1.05238 D31 1.05618 0.00027 0.00000 -0.02114 -0.02089 1.03529 D32 -3.11777 0.00023 0.00000 -0.02252 -0.02227 -3.14005 D33 -0.00633 -0.00005 0.00000 -0.00041 -0.00041 -0.00674 D34 3.13758 -0.00004 0.00000 -0.00070 -0.00070 3.13688 D35 3.13351 -0.00000 0.00000 0.00042 0.00042 3.13393 D36 -0.00576 0.00001 0.00000 0.00013 0.00013 -0.00563 D37 0.00085 -0.00000 0.00000 -0.00027 -0.00027 0.00058 D38 -3.13815 0.00001 0.00000 0.00061 0.00061 -3.13754 D39 3.14011 -0.00002 0.00000 0.00002 0.00002 3.14013 D40 0.00111 -0.00000 0.00000 0.00091 0.00091 0.00201 D41 0.00465 0.00001 0.00000 0.00040 0.00040 0.00504 D42 -3.13425 0.00001 0.00000 0.00031 0.00031 -3.13394 D43 -3.13953 -0.00001 0.00000 -0.00049 -0.00049 -3.14002 D44 0.00476 -0.00000 0.00000 -0.00058 -0.00058 0.00418 D45 -0.00476 0.00003 0.00000 0.00016 0.00016 -0.00460 D46 -3.12435 -0.00001 0.00000 0.00006 0.00006 -3.12428 D47 3.13414 0.00003 0.00000 0.00025 0.00025 3.13439 D48 0.01456 -0.00002 0.00000 0.00015 0.00015 0.01471 Item Value Threshold Converged? Maximum Force 0.002303 0.000450 NO RMS Force 0.000744 0.000300 NO Maximum Displacement 0.132638 0.001800 NO RMS Displacement 0.025832 0.001200 NO Predicted change in Energy=-7.090921D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084307 -0.017694 -0.306364 2 6 0 0.399259 0.205437 1.143658 3 6 0 1.820430 -0.210633 1.576769 4 6 0 2.547851 0.626120 2.628792 5 1 0 3.501245 0.151123 2.872527 6 1 0 2.750722 1.632418 2.265020 7 1 0 1.972559 0.716955 3.552306 8 6 0 -1.059563 -0.736599 -0.657583 9 6 0 -1.367098 -0.983670 -1.991851 10 6 0 -0.534888 -0.505768 -2.996266 11 6 0 0.605817 0.219328 -2.657860 12 6 0 0.913764 0.458593 -1.326360 13 1 0 1.795366 1.037762 -1.078708 14 1 0 1.255837 0.601330 -3.436088 15 1 0 -0.772234 -0.692416 -4.036735 16 1 0 -2.257463 -1.547513 -2.243529 17 1 0 -1.717100 -1.106265 0.121644 18 1 0 1.726426 -1.242855 1.931261 19 1 0 2.449425 -0.260818 0.686167 20 35 0 -0.007022 2.170570 1.545269 21 1 0 -0.348080 -0.274378 1.767757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500515 0.000000 3 C 2.568567 1.542863 0.000000 4 C 3.885703 2.645571 1.528414 0.000000 5 H 4.670045 3.551655 2.152904 1.092698 0.000000 6 H 4.055201 2.970371 2.176229 1.089093 1.768216 7 H 4.358272 2.922072 2.187763 1.091828 1.766110 8 C 1.395929 2.502012 3.682842 5.066626 5.835298 9 C 2.424985 3.790173 4.846955 6.266466 6.975005 10 C 2.803068 4.303186 5.152405 6.513503 7.152944 11 C 2.420266 3.807151 4.426312 5.646740 6.242863 12 C 1.398300 2.535704 3.114172 4.282702 4.941685 13 H 2.153655 2.753323 2.934396 3.805423 4.394134 14 H 3.398653 4.675952 5.109480 6.201023 6.711420 15 H 3.886461 5.386558 6.202052 7.562457 8.167746 16 H 3.402475 4.648015 5.745532 7.180198 7.888100 17 H 2.147846 2.691478 3.928570 5.241828 6.031543 18 H 3.033899 2.116422 1.095438 2.157395 2.445228 19 H 2.576434 2.151714 1.091479 2.137788 2.460933 20 Br 2.867993 2.046485 3.001783 3.175961 4.260014 21 H 2.134203 1.085467 2.177837 3.152570 4.027266 6 7 8 9 10 6 H 0.000000 7 H 1.760885 0.000000 8 C 5.354635 5.387926 0.000000 9 C 6.474667 6.692018 1.391364 0.000000 10 C 6.561112 7.118014 2.407905 1.389177 0.000000 11 C 5.552674 6.378227 2.772796 2.404822 1.393374 12 C 4.201224 4.998917 2.402034 2.779449 2.411881 13 H 3.528007 4.645493 3.387673 3.862797 3.389631 14 H 5.983347 7.026002 3.856322 3.387895 2.150769 15 H 7.584733 8.192298 3.391634 2.149475 1.083396 16 H 7.451234 7.524134 2.146572 1.083517 2.149211 17 H 5.661791 5.357906 1.084528 2.145784 3.388153 18 H 3.070468 2.555234 3.836684 5.002788 5.471505 19 H 2.483525 3.065647 3.787484 4.718066 4.746203 20 Br 2.900483 3.171740 3.796318 4.930543 5.297827 21 H 3.672290 3.090747 2.569461 3.959311 4.773295 11 12 13 14 15 11 C 0.000000 12 C 1.387434 0.000000 13 H 2.139763 1.083508 0.000000 14 H 1.083554 2.142040 2.457398 0.000000 15 H 2.152114 3.393161 4.282056 2.479441 0.000000 16 H 3.389951 3.862945 4.946300 4.287540 2.480461 17 H 3.857302 3.386287 4.286620 4.940818 4.284408 18 H 4.945077 3.763967 3.777021 5.694814 6.493325 19 H 3.848630 2.631743 2.286677 4.377321 5.733338 20 Br 4.674315 3.467704 3.378922 5.373197 6.319890 21 H 4.554092 3.420973 3.797161 5.515379 5.834963 16 17 18 19 20 16 H 0.000000 17 H 2.465914 0.000000 18 H 5.778673 3.892461 0.000000 19 H 5.691529 4.288753 1.742809 0.000000 20 Br 5.765727 3.960899 3.847766 3.561438 0.000000 21 H 4.621367 2.296942 2.295269 2.999343 2.478626 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6360357 0.5564671 0.4939825 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 745.8771533794 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.01D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.004387 0.001209 -0.028925 Rot= 0.999968 0.005186 0.001246 0.005931 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82992188 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001358340 -0.003706214 0.000715984 2 6 0.001295379 0.004034122 0.000242792 3 6 0.001335800 0.001773116 -0.003897087 4 6 -0.001733774 -0.002288553 0.003014572 5 1 -0.000005689 -0.000026114 -0.000032370 6 1 0.000024416 -0.000001108 -0.000029082 7 1 0.000000475 0.000019592 -0.000014133 8 6 0.000080340 -0.000042770 0.000148332 9 6 -0.000013733 -0.000017349 -0.000072193 10 6 0.000004148 0.000064860 0.000004079 11 6 -0.000028416 -0.000020894 0.000007523 12 6 0.000086398 -0.000062632 -0.000012387 13 1 -0.000078072 0.000033630 -0.000011843 14 1 -0.000009742 0.000004245 -0.000015323 15 1 -0.000000163 -0.000026495 -0.000003637 16 1 -0.000002620 0.000029476 -0.000023990 17 1 0.000007762 0.000017631 0.000014773 18 1 0.000124730 -0.000087561 -0.000147124 19 1 0.000063192 0.000232264 -0.000000984 20 35 0.000133630 -0.000120480 -0.000044770 21 1 0.000074278 0.000191232 0.000156869 ------------------------------------------------------------------- Cartesian Forces: Max 0.004034122 RMS 0.001067728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003635632 RMS 0.000603781 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 25 out of 61 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= -7.09D-04 DEPred=-7.09D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-01 DXNew= 1.3931D+00 7.8625D-01 Trust test= 1.00D+00 RLast= 2.62D-01 DXMaxT set to 8.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00299 0.00304 0.01349 0.01640 0.02070 Eigenvalues --- 0.02151 0.02194 0.02242 0.02276 0.02367 Eigenvalues --- 0.02672 0.02850 0.03546 0.04513 0.05211 Eigenvalues --- 0.05439 0.05661 0.08432 0.10074 0.11882 Eigenvalues --- 0.12427 0.13298 0.14549 0.15344 0.15631 Eigenvalues --- 0.15906 0.15971 0.16025 0.16327 0.17949 Eigenvalues --- 0.21095 0.21897 0.22333 0.22798 0.23130 Eigenvalues --- 0.25949 0.28919 0.31731 0.32699 0.33695 Eigenvalues --- 0.33982 0.34592 0.34680 0.35146 0.35266 Eigenvalues --- 0.35458 0.35574 0.35591 0.35630 0.35900 Eigenvalues --- 0.36587 0.42690 0.42764 0.46309 0.47297 Eigenvalues --- 0.484581000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.53539137D-06 EMin= 2.98579493D-03 Quartic linear search produced a step of 0.06313. Iteration 1 RMS(Cart)= 0.00374956 RMS(Int)= 0.00001338 Iteration 2 RMS(Cart)= 0.00000857 RMS(Int)= 0.00001105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001105 Iteration 1 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83556 0.00010 -0.00001 0.00014 0.00013 2.83569 R2 2.63792 -0.00006 0.00002 -0.00015 -0.00013 2.63779 R3 2.64240 0.00002 -0.00001 0.00004 0.00004 2.64244 R4 2.91559 -0.00039 -0.00035 -0.00124 -0.00159 2.91399 R5 3.86730 -0.00015 0.00012 0.00046 0.00058 3.86787 R6 2.05123 -0.00005 0.00004 -0.00024 -0.00019 2.05104 R7 2.88828 -0.00005 -0.00008 -0.00002 -0.00011 2.88818 R8 2.07008 0.00002 0.00006 -0.00006 0.00000 2.07008 R9 2.06260 0.00003 -0.00001 0.00029 0.00028 2.06287 R10 2.06490 -0.00000 -0.00001 0.00004 0.00003 2.06493 R11 2.05809 0.00001 -0.00006 -0.00006 -0.00012 2.05797 R12 2.06326 -0.00001 0.00004 -0.00003 0.00000 2.06326 R13 2.62930 0.00009 -0.00002 0.00033 0.00031 2.62961 R14 2.04946 -0.00000 0.00000 -0.00002 -0.00002 2.04945 R15 2.62516 -0.00001 -0.00000 -0.00012 -0.00012 2.62504 R16 2.04755 -0.00001 -0.00000 -0.00002 -0.00002 2.04753 R17 2.63309 -0.00003 -0.00000 0.00003 0.00003 2.63312 R18 2.04732 0.00001 -0.00000 0.00002 0.00002 2.04734 R19 2.62187 0.00001 -0.00000 -0.00010 -0.00010 2.62177 R20 2.04762 0.00001 -0.00000 0.00002 0.00002 2.04764 R21 2.04753 -0.00005 -0.00001 -0.00013 -0.00014 2.04739 A1 2.08485 -0.00014 -0.00004 -0.00067 -0.00071 2.08415 A2 2.12910 0.00012 0.00006 0.00052 0.00058 2.12968 A3 2.06913 0.00001 -0.00003 0.00014 0.00012 2.06925 A4 2.00922 0.00014 -0.00017 0.00029 0.00008 2.00930 A5 1.86582 0.00139 -0.00248 0.00103 -0.00146 1.86436 A6 1.92343 -0.00132 0.00263 0.00013 0.00276 1.92619 A7 1.96788 -0.00005 -0.00045 -0.00088 -0.00137 1.96651 A8 1.93220 -0.00019 0.00036 0.00050 0.00083 1.93303 A9 1.74665 0.00001 0.00025 -0.00126 -0.00098 1.74566 A10 2.07599 -0.00020 -0.00034 -0.00021 -0.00058 2.07542 A11 1.83994 0.00018 -0.00042 0.00279 0.00235 1.84229 A12 1.89038 0.00000 0.00045 -0.00175 -0.00133 1.88905 A13 1.91131 -0.00129 0.00261 0.00017 0.00279 1.91410 A14 1.88866 0.00131 -0.00215 -0.00106 -0.00321 1.88545 A15 1.84437 -0.00003 -0.00003 0.00017 0.00016 1.84454 A16 1.90796 -0.00006 0.00013 -0.00054 -0.00040 1.90755 A17 1.94399 -0.00002 -0.00006 -0.00070 -0.00077 1.94323 A18 1.95733 0.00003 -0.00005 0.00087 0.00082 1.95815 A19 1.88981 0.00002 0.00006 -0.00006 -0.00001 1.88980 A20 1.88307 0.00003 -0.00007 0.00018 0.00011 1.88319 A21 1.87948 0.00001 -0.00001 0.00026 0.00025 1.87973 A22 2.11046 -0.00002 0.00002 -0.00007 -0.00004 2.11042 A23 2.08470 -0.00001 0.00000 -0.00009 -0.00009 2.08461 A24 2.08803 0.00003 -0.00003 0.00016 0.00013 2.08816 A25 2.09423 -0.00000 -0.00001 -0.00006 -0.00006 2.09417 A26 2.09068 0.00003 -0.00001 0.00021 0.00020 2.09088 A27 2.09827 -0.00003 0.00002 -0.00015 -0.00014 2.09813 A28 2.08732 0.00000 -0.00001 0.00001 -0.00000 2.08731 A29 2.09887 -0.00001 0.00001 -0.00007 -0.00006 2.09882 A30 2.09699 0.00001 -0.00000 0.00006 0.00006 2.09705 A31 2.09963 0.00001 0.00001 0.00011 0.00013 2.09976 A32 2.09456 -0.00002 0.00001 -0.00018 -0.00017 2.09439 A33 2.08899 0.00001 -0.00002 0.00006 0.00004 2.08903 A34 2.10557 -0.00001 0.00000 -0.00013 -0.00013 2.10544 A35 2.09208 0.00000 0.00002 -0.00008 -0.00006 2.09202 A36 2.08533 0.00000 -0.00002 0.00016 0.00014 2.08546 D1 2.22188 -0.00083 0.00117 -0.00600 -0.00483 2.21705 D2 -1.86082 0.00033 -0.00164 -0.00613 -0.00774 -1.86856 D3 0.02167 0.00044 -0.00132 -0.00703 -0.00838 0.01330 D4 -0.90448 -0.00083 0.00121 -0.00530 -0.00409 -0.90857 D5 1.29601 0.00033 -0.00161 -0.00543 -0.00701 1.28900 D6 -3.10468 0.00043 -0.00129 -0.00632 -0.00764 -3.11233 D7 -3.11975 -0.00002 0.00009 -0.00061 -0.00052 -3.12028 D8 0.02276 -0.00000 0.00004 0.00059 0.00063 0.02339 D9 0.00713 -0.00002 0.00006 -0.00129 -0.00123 0.00590 D10 -3.13354 0.00000 0.00001 -0.00008 -0.00008 -3.13362 D11 3.12503 0.00002 -0.00008 0.00044 0.00035 3.12538 D12 -0.03856 -0.00003 -0.00008 -0.00209 -0.00217 -0.04073 D13 -0.00146 0.00002 -0.00005 0.00114 0.00109 -0.00037 D14 3.11814 -0.00003 -0.00005 -0.00139 -0.00144 3.11670 D15 2.51328 0.00364 0.00000 0.00000 -0.00000 2.51328 D16 -1.61859 0.00192 0.00289 0.00243 0.00532 -1.61327 D17 0.34903 0.00197 0.00285 0.00318 0.00604 0.35507 D18 0.36627 0.00166 0.00397 -0.00091 0.00306 0.36934 D19 2.51759 -0.00005 0.00687 0.00152 0.00839 2.52597 D20 -1.79797 -0.00001 0.00683 0.00228 0.00910 -1.78887 D21 -1.57422 0.00179 0.00371 0.00084 0.00455 -1.56967 D22 0.57710 0.00008 0.00660 0.00327 0.00987 0.58697 D23 2.54473 0.00013 0.00657 0.00402 0.01059 2.55532 D24 3.06572 -0.00068 0.00018 -0.00105 -0.00087 3.06485 D25 -1.12980 -0.00070 0.00030 -0.00192 -0.00162 -1.13142 D26 0.97805 -0.00069 0.00021 -0.00147 -0.00127 0.97679 D27 0.95001 0.00034 -0.00120 -0.00485 -0.00606 0.94395 D28 3.03768 0.00031 -0.00109 -0.00571 -0.00681 3.03087 D29 -1.13765 0.00033 -0.00118 -0.00527 -0.00646 -1.14411 D30 -1.05238 0.00035 -0.00144 -0.00456 -0.00598 -1.05836 D31 1.03529 0.00032 -0.00132 -0.00543 -0.00673 1.02856 D32 -3.14005 0.00033 -0.00141 -0.00499 -0.00638 3.13676 D33 -0.00674 0.00001 -0.00003 0.00069 0.00067 -0.00608 D34 3.13688 0.00002 -0.00004 0.00133 0.00129 3.13817 D35 3.13393 -0.00001 0.00003 -0.00051 -0.00049 3.13344 D36 -0.00563 -0.00000 0.00001 0.00013 0.00014 -0.00550 D37 0.00058 0.00000 -0.00002 0.00008 0.00006 0.00064 D38 -3.13754 -0.00001 0.00004 -0.00027 -0.00023 -3.13777 D39 3.14013 -0.00001 0.00000 -0.00057 -0.00056 3.13957 D40 0.00201 -0.00002 0.00006 -0.00091 -0.00086 0.00116 D41 0.00504 -0.00000 0.00002 -0.00023 -0.00020 0.00484 D42 -3.13394 0.00001 0.00002 0.00044 0.00046 -3.13348 D43 -3.14002 0.00000 -0.00003 0.00012 0.00009 -3.13993 D44 0.00418 0.00002 -0.00004 0.00079 0.00075 0.00493 D45 -0.00460 -0.00000 0.00001 -0.00040 -0.00039 -0.00499 D46 -3.12428 0.00004 0.00000 0.00213 0.00213 -3.12215 D47 3.13439 -0.00002 0.00002 -0.00106 -0.00104 3.13335 D48 0.01471 0.00003 0.00001 0.00146 0.00147 0.01618 Item Value Threshold Converged? Maximum Force 0.000387 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.016254 0.001800 NO RMS Displacement 0.003749 0.001200 NO Predicted change in Energy=-5.414518D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084879 -0.017163 -0.306502 2 6 0 0.399405 0.206192 1.143649 3 6 0 1.818602 -0.212404 1.577794 4 6 0 2.546344 0.623978 2.629809 5 1 0 3.498191 0.146757 2.875312 6 1 0 2.752387 1.628853 2.264078 7 1 0 1.970348 0.718158 3.552552 8 6 0 -1.057368 -0.738886 -0.656938 9 6 0 -1.365510 -0.986162 -1.991200 10 6 0 -0.535047 -0.506255 -2.996015 11 6 0 0.604508 0.220944 -2.658186 12 6 0 0.913011 0.460562 -1.326931 13 1 0 1.792511 1.042995 -1.079778 14 1 0 1.252850 0.604824 -3.436902 15 1 0 -0.772735 -0.693216 -4.036361 16 1 0 -2.255202 -1.551178 -2.242578 17 1 0 -1.713693 -1.109671 0.122767 18 1 0 1.725700 -1.246118 1.928207 19 1 0 2.448618 -0.258097 0.687491 20 35 0 0.001579 2.174508 1.539647 21 1 0 -0.349817 -0.267592 1.769915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500583 0.000000 3 C 2.567972 1.542019 0.000000 4 C 3.884815 2.644345 1.528358 0.000000 5 H 4.669208 3.550304 2.152573 1.092714 0.000000 6 H 4.053745 2.969150 2.175585 1.089031 1.768173 7 H 4.357520 2.921092 2.188296 1.091831 1.766198 8 C 1.395858 2.501495 3.680002 5.064272 5.832176 9 C 2.425036 3.789976 4.845099 6.264893 6.972950 10 C 2.803034 4.303208 5.152255 6.513240 7.153035 11 C 2.420151 3.807392 4.427792 5.647659 6.244878 12 C 1.398321 2.536190 3.116152 4.283722 4.943730 13 H 2.153578 2.754017 2.939285 3.808527 4.399468 14 H 3.398593 4.676401 5.112251 6.203102 6.715313 15 H 3.886438 5.386590 6.202011 7.562348 8.168083 16 H 3.402584 4.647776 5.743121 7.178183 7.885259 17 H 2.147721 2.690517 3.924194 5.238198 6.026512 18 H 3.032580 2.117496 1.095438 2.159389 2.445165 19 H 2.575526 2.150097 1.091626 2.135464 2.460095 20 Br 2.866814 2.046790 3.000063 3.173079 4.257002 21 H 2.136160 1.085364 2.177613 3.149931 4.025016 6 7 8 9 10 6 H 0.000000 7 H 1.760999 0.000000 8 C 5.352827 5.386079 0.000000 9 C 6.473235 6.690728 1.391529 0.000000 10 C 6.560068 7.117578 2.407948 1.389112 0.000000 11 C 5.551961 6.378558 2.772742 2.404776 1.393389 12 C 4.200423 4.999366 2.402074 2.779555 2.411939 13 H 3.527884 4.647109 3.387580 3.862805 3.389641 14 H 5.983178 7.027098 3.856276 3.387787 2.150687 15 H 7.583800 8.191952 3.391695 2.149391 1.083407 16 H 7.449732 7.522545 2.146830 1.083507 2.149062 17 H 5.659558 5.355048 1.084520 2.146006 3.388232 18 H 3.071214 2.560611 3.832196 4.998490 5.468668 19 H 2.477596 3.064374 3.785577 4.717313 4.746795 20 Br 2.896462 3.169983 3.799239 4.932104 5.295912 21 H 3.669384 3.087501 2.571452 3.961561 4.775495 11 12 13 14 15 11 C 0.000000 12 C 1.387383 0.000000 13 H 2.139740 1.083435 0.000000 14 H 1.083564 2.142027 2.457490 0.000000 15 H 2.152174 3.393222 4.282090 2.479366 0.000000 16 H 3.389851 3.863041 4.946293 4.287329 2.480215 17 H 3.857238 3.386271 4.286438 4.940760 4.284528 18 H 4.944122 3.764192 3.780539 5.695082 6.490296 19 H 3.850167 2.632956 2.290537 4.380082 5.734215 20 Br 4.669233 3.462021 3.368850 5.366156 6.317853 21 H 4.556038 3.422777 3.798415 5.517300 5.837196 16 17 18 19 20 16 H 0.000000 17 H 2.466377 0.000000 18 H 5.773741 3.886857 0.000000 19 H 5.690632 4.285899 1.743035 0.000000 20 Br 5.768797 3.966804 3.850228 3.554116 0.000000 21 H 4.623655 2.298337 2.300074 3.000495 2.477974 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6377972 0.5564725 0.4944272 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.0476035200 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.01D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.002605 0.002661 -0.001671 Rot= 0.999999 0.000666 0.000038 0.001093 Ang= 0.15 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82992725 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001500110 -0.004054010 0.000874407 2 6 0.001283884 0.004466344 0.000232867 3 6 0.001877613 0.002108401 -0.004368980 4 6 -0.001713778 -0.002517735 0.003261523 5 1 0.000001514 -0.000001030 -0.000001660 6 1 0.000014797 0.000007397 0.000001527 7 1 0.000005026 0.000008141 -0.000001023 8 6 -0.000014783 0.000014941 0.000006007 9 6 -0.000003097 -0.000002900 0.000007447 10 6 0.000016120 0.000007610 0.000007336 11 6 -0.000007141 -0.000011752 -0.000020419 12 6 -0.000012329 0.000033364 0.000034427 13 1 0.000005086 -0.000001690 -0.000000958 14 1 0.000005280 -0.000005158 0.000000574 15 1 -0.000003378 -0.000000156 0.000000456 16 1 0.000001506 -0.000000997 -0.000001965 17 1 0.000003889 -0.000000530 0.000000064 18 1 0.000017269 0.000005351 -0.000016618 19 1 0.000006348 -0.000006021 -0.000012780 20 35 0.000032634 -0.000035587 0.000004583 21 1 -0.000016349 -0.000013984 -0.000006816 ------------------------------------------------------------------- Cartesian Forces: Max 0.004466344 RMS 0.001182419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003938828 RMS 0.000649768 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 25 out of 61 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= -5.37D-06 DEPred=-5.41D-06 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 3.25D-02 DXNew= 1.3931D+00 9.7416D-02 Trust test= 9.92D-01 RLast= 3.25D-02 DXMaxT set to 8.28D-01 ITU= 1 1 0 Eigenvalues --- 0.00291 0.00309 0.01370 0.01638 0.02070 Eigenvalues --- 0.02150 0.02194 0.02242 0.02282 0.02393 Eigenvalues --- 0.02672 0.02850 0.03541 0.04514 0.05217 Eigenvalues --- 0.05437 0.05662 0.08416 0.10075 0.11874 Eigenvalues --- 0.12409 0.13294 0.14552 0.15341 0.15625 Eigenvalues --- 0.15905 0.15970 0.16024 0.16337 0.18005 Eigenvalues --- 0.21164 0.21893 0.22319 0.22774 0.23128 Eigenvalues --- 0.25955 0.28858 0.31807 0.32534 0.33716 Eigenvalues --- 0.33958 0.34582 0.34665 0.35145 0.35265 Eigenvalues --- 0.35457 0.35574 0.35591 0.35628 0.35870 Eigenvalues --- 0.36497 0.42694 0.42764 0.46294 0.47295 Eigenvalues --- 0.484581000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.07653466D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02828 -0.02828 Iteration 1 RMS(Cart)= 0.00051433 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83569 0.00004 0.00000 0.00012 0.00013 2.83582 R2 2.63779 -0.00001 -0.00000 -0.00000 -0.00001 2.63778 R3 2.64244 -0.00001 0.00000 -0.00004 -0.00004 2.64241 R4 2.91399 -0.00002 -0.00005 -0.00007 -0.00011 2.91388 R5 3.86787 -0.00004 0.00002 -0.00020 -0.00018 3.86769 R6 2.05104 0.00001 -0.00001 0.00005 0.00005 2.05109 R7 2.88818 0.00007 -0.00000 0.00023 0.00023 2.88840 R8 2.07008 -0.00001 0.00000 -0.00003 -0.00003 2.07005 R9 2.06287 0.00001 0.00001 0.00004 0.00005 2.06292 R10 2.06493 0.00000 0.00000 0.00001 0.00001 2.06494 R11 2.05797 0.00001 -0.00000 0.00003 0.00003 2.05800 R12 2.06326 -0.00000 0.00000 -0.00001 -0.00001 2.06325 R13 2.62961 -0.00001 0.00001 -0.00003 -0.00002 2.62959 R14 2.04945 -0.00000 -0.00000 -0.00001 -0.00001 2.04944 R15 2.62504 0.00001 -0.00000 0.00002 0.00002 2.62506 R16 2.04753 -0.00000 -0.00000 -0.00000 -0.00000 2.04753 R17 2.63312 -0.00001 0.00000 -0.00002 -0.00002 2.63310 R18 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R19 2.62177 0.00001 -0.00000 0.00004 0.00004 2.62181 R20 2.04764 0.00000 0.00000 0.00000 0.00000 2.04764 R21 2.04739 0.00000 -0.00000 0.00001 0.00001 2.04740 A1 2.08415 0.00001 -0.00002 0.00003 0.00001 2.08415 A2 2.12968 -0.00002 0.00002 -0.00009 -0.00008 2.12961 A3 2.06925 0.00002 0.00000 0.00006 0.00007 2.06932 A4 2.00930 0.00008 0.00000 0.00016 0.00016 2.00946 A5 1.86436 0.00147 -0.00004 0.00010 0.00006 1.86442 A6 1.92619 -0.00151 0.00008 -0.00020 -0.00012 1.92607 A7 1.96651 0.00008 -0.00004 -0.00029 -0.00033 1.96618 A8 1.93303 -0.00012 0.00002 0.00007 0.00010 1.93312 A9 1.74566 -0.00000 -0.00003 0.00014 0.00011 1.74578 A10 2.07542 0.00007 -0.00002 0.00019 0.00017 2.07559 A11 1.84229 0.00004 0.00007 0.00001 0.00008 1.84237 A12 1.88905 -0.00007 -0.00004 -0.00000 -0.00004 1.88901 A13 1.91410 -0.00148 0.00008 -0.00003 0.00005 1.91416 A14 1.88545 0.00141 -0.00009 -0.00003 -0.00013 1.88532 A15 1.84454 -0.00001 0.00000 -0.00018 -0.00017 1.84437 A16 1.90755 -0.00001 -0.00001 -0.00006 -0.00007 1.90748 A17 1.94323 0.00001 -0.00002 0.00007 0.00005 1.94328 A18 1.95815 0.00001 0.00002 0.00006 0.00008 1.95823 A19 1.88980 -0.00001 -0.00000 -0.00008 -0.00008 1.88972 A20 1.88319 -0.00000 0.00000 -0.00000 0.00000 1.88319 A21 1.87973 -0.00001 0.00001 0.00000 0.00001 1.87974 A22 2.11042 -0.00001 -0.00000 -0.00004 -0.00004 2.11038 A23 2.08461 0.00000 -0.00000 0.00001 0.00001 2.08462 A24 2.08816 0.00001 0.00000 0.00003 0.00003 2.08819 A25 2.09417 -0.00000 -0.00000 -0.00001 -0.00001 2.09416 A26 2.09088 0.00000 0.00001 0.00001 0.00002 2.09090 A27 2.09813 -0.00000 -0.00000 -0.00000 -0.00001 2.09813 A28 2.08731 0.00001 -0.00000 0.00004 0.00004 2.08735 A29 2.09882 -0.00001 -0.00000 -0.00003 -0.00003 2.09878 A30 2.09705 -0.00000 0.00000 -0.00000 -0.00000 2.09705 A31 2.09976 -0.00001 0.00000 -0.00002 -0.00002 2.09974 A32 2.09439 0.00000 -0.00000 0.00003 0.00002 2.09441 A33 2.08903 0.00000 0.00000 -0.00000 -0.00000 2.08903 A34 2.10544 -0.00001 -0.00000 -0.00003 -0.00003 2.10541 A35 2.09202 0.00001 -0.00000 0.00005 0.00005 2.09208 A36 2.08546 0.00000 0.00000 -0.00001 -0.00001 2.08546 D1 2.21705 -0.00090 -0.00014 0.00097 0.00083 2.21788 D2 -1.86856 0.00043 -0.00022 0.00078 0.00056 -1.86800 D3 0.01330 0.00048 -0.00024 0.00091 0.00067 0.01397 D4 -0.90857 -0.00090 -0.00012 0.00090 0.00079 -0.90779 D5 1.28900 0.00043 -0.00020 0.00072 0.00052 1.28952 D6 -3.11233 0.00048 -0.00022 0.00084 0.00063 -3.11170 D7 -3.12028 0.00001 -0.00001 0.00029 0.00027 -3.12000 D8 0.02339 0.00000 0.00002 -0.00001 0.00001 0.02340 D9 0.00590 0.00001 -0.00003 0.00035 0.00032 0.00622 D10 -3.13362 0.00000 -0.00000 0.00005 0.00005 -3.13357 D11 3.12538 -0.00001 0.00001 -0.00043 -0.00042 3.12496 D12 -0.04073 0.00000 -0.00006 0.00015 0.00009 -0.04064 D13 -0.00037 -0.00001 0.00003 -0.00050 -0.00047 -0.00083 D14 3.11670 0.00000 -0.00004 0.00009 0.00005 3.11675 D15 2.51328 0.00394 -0.00000 0.00000 -0.00000 2.51328 D16 -1.61327 0.00204 0.00015 0.00011 0.00026 -1.61302 D17 0.35507 0.00201 0.00017 -0.00009 0.00008 0.35515 D18 0.36934 0.00180 0.00009 -0.00002 0.00006 0.36940 D19 2.52597 -0.00010 0.00024 0.00008 0.00032 2.52629 D20 -1.78887 -0.00012 0.00026 -0.00012 0.00014 -1.78873 D21 -1.56967 0.00183 0.00013 -0.00008 0.00005 -1.56962 D22 0.58697 -0.00007 0.00028 0.00003 0.00031 0.58728 D23 2.55532 -0.00009 0.00030 -0.00017 0.00013 2.55544 D24 3.06485 -0.00079 -0.00002 -0.00091 -0.00093 3.06391 D25 -1.13142 -0.00080 -0.00005 -0.00100 -0.00104 -1.13246 D26 0.97679 -0.00079 -0.00004 -0.00090 -0.00094 0.97585 D27 0.94395 0.00039 -0.00017 -0.00104 -0.00121 0.94274 D28 3.03087 0.00038 -0.00019 -0.00113 -0.00132 3.02954 D29 -1.14411 0.00039 -0.00018 -0.00104 -0.00122 -1.14533 D30 -1.05836 0.00040 -0.00017 -0.00080 -0.00097 -1.05933 D31 1.02856 0.00040 -0.00019 -0.00089 -0.00108 1.02748 D32 3.13676 0.00040 -0.00018 -0.00079 -0.00098 3.13579 D33 -0.00608 -0.00000 0.00002 -0.00005 -0.00003 -0.00610 D34 3.13817 -0.00000 0.00004 -0.00022 -0.00018 3.13799 D35 3.13344 0.00001 -0.00001 0.00025 0.00024 3.13368 D36 -0.00550 0.00000 0.00000 0.00008 0.00009 -0.00541 D37 0.00064 -0.00000 0.00000 -0.00012 -0.00012 0.00052 D38 -3.13777 -0.00000 -0.00001 -0.00014 -0.00015 -3.13791 D39 3.13957 0.00000 -0.00002 0.00005 0.00004 3.13960 D40 0.00116 0.00000 -0.00002 0.00003 0.00001 0.00117 D41 0.00484 -0.00000 -0.00001 -0.00003 -0.00003 0.00481 D42 -3.13348 -0.00000 0.00001 -0.00018 -0.00017 -3.13365 D43 -3.13993 -0.00000 0.00000 -0.00001 -0.00000 -3.13993 D44 0.00493 -0.00000 0.00002 -0.00016 -0.00014 0.00479 D45 -0.00499 0.00001 -0.00001 0.00034 0.00033 -0.00466 D46 -3.12215 -0.00000 0.00006 -0.00024 -0.00018 -3.12234 D47 3.13335 0.00001 -0.00003 0.00049 0.00046 3.13381 D48 0.01618 -0.00000 0.00004 -0.00009 -0.00005 0.01613 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001723 0.001800 YES RMS Displacement 0.000514 0.001200 YES Predicted change in Energy=-7.095140D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5006 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3959 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3983 -DE/DX = 0.0 ! ! R4 R(2,3) 1.542 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0468 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0854 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5284 -DE/DX = 0.0001 ! ! R8 R(3,18) 1.0954 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0916 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R11 R(4,6) 1.089 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0918 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3915 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3891 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3934 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3874 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0834 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.4127 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.0218 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.5593 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.1243 -DE/DX = 0.0001 ! ! A5 A(1,2,20) 106.8202 -DE/DX = 0.0015 ! ! A6 A(1,2,21) 110.3623 -DE/DX = -0.0015 ! ! A7 A(3,2,20) 112.6726 -DE/DX = 0.0001 ! ! A8 A(3,2,21) 110.7544 -DE/DX = -0.0001 ! ! A9 A(20,2,21) 100.0192 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.9125 -DE/DX = 0.0001 ! ! A11 A(2,3,18) 105.5555 -DE/DX = 0.0 ! ! A12 A(2,3,19) 108.2347 -DE/DX = -0.0001 ! ! A13 A(4,3,18) 109.67 -DE/DX = -0.0015 ! ! A14 A(4,3,19) 108.0281 -DE/DX = 0.0014 ! ! A15 A(18,3,19) 105.6842 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.2947 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.3386 -DE/DX = 0.0 ! ! A18 A(3,4,7) 112.1936 -DE/DX = 0.0 ! ! A19 A(5,4,6) 108.2778 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.8987 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.7005 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.918 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.4393 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.6426 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.987 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7986 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.2142 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.5942 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2533 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1523 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.3072 -DE/DX = 0.0 ! ! A32 A(10,11,14) 119.9997 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.6929 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6328 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.8642 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.4883 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 127.0276 -DE/DX = -0.0009 ! ! D2 D(8,1,2,20) -107.0607 -DE/DX = 0.0004 ! ! D3 D(8,1,2,21) 0.7618 -DE/DX = 0.0005 ! ! D4 D(12,1,2,3) -52.0574 -DE/DX = -0.0009 ! ! D5 D(12,1,2,20) 73.8544 -DE/DX = 0.0004 ! ! D6 D(12,1,2,21) -178.3232 -DE/DX = 0.0005 ! ! D7 D(2,1,8,9) -178.7786 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.34 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.3381 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.5433 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 179.0713 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -2.3336 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.0212 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 178.574 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 144.0002 -DE/DX = 0.0039 ! ! D16 D(1,2,3,18) -92.4337 -DE/DX = 0.002 ! ! D17 D(1,2,3,19) 20.3442 -DE/DX = 0.002 ! ! D18 D(20,2,3,4) 21.1614 -DE/DX = 0.0018 ! ! D19 D(20,2,3,18) 144.7275 -DE/DX = -0.0001 ! ! D20 D(20,2,3,19) -102.4946 -DE/DX = -0.0001 ! ! D21 D(21,2,3,4) -89.9352 -DE/DX = 0.0018 ! ! D22 D(21,2,3,18) 33.6309 -DE/DX = -0.0001 ! ! D23 D(21,2,3,19) 146.4088 -DE/DX = -0.0001 ! ! D24 D(2,3,4,5) 175.6028 -DE/DX = -0.0008 ! ! D25 D(2,3,4,6) -64.8256 -DE/DX = -0.0008 ! ! D26 D(2,3,4,7) 55.9657 -DE/DX = -0.0008 ! ! D27 D(18,3,4,5) 54.0843 -DE/DX = 0.0004 ! ! D28 D(18,3,4,6) 173.656 -DE/DX = 0.0004 ! ! D29 D(18,3,4,7) -65.5527 -DE/DX = 0.0004 ! ! D30 D(19,3,4,5) -60.6398 -DE/DX = 0.0004 ! ! D31 D(19,3,4,6) 58.9319 -DE/DX = 0.0004 ! ! D32 D(19,3,4,7) 179.7231 -DE/DX = 0.0004 ! ! D33 D(1,8,9,10) -0.3482 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.8041 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.5328 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.3148 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 0.0368 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.7807 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.8839 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) 0.0663 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.2775 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.5353 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) -179.9047 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.2825 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) -0.2859 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.8863 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.5275 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.9271 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01771538 RMS(Int)= 0.00823908 Iteration 2 RMS(Cart)= 0.00021927 RMS(Int)= 0.00823810 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00823810 Iteration 1 RMS(Cart)= 0.01147926 RMS(Int)= 0.00535385 Iteration 2 RMS(Cart)= 0.00744737 RMS(Int)= 0.00593171 Iteration 3 RMS(Cart)= 0.00483439 RMS(Int)= 0.00681296 Iteration 4 RMS(Cart)= 0.00313950 RMS(Int)= 0.00752787 Iteration 5 RMS(Cart)= 0.00203939 RMS(Int)= 0.00803614 Iteration 6 RMS(Cart)= 0.00132502 RMS(Int)= 0.00838138 Iteration 7 RMS(Cart)= 0.00086099 RMS(Int)= 0.00861127 Iteration 8 RMS(Cart)= 0.00055952 RMS(Int)= 0.00876281 Iteration 9 RMS(Cart)= 0.00036362 RMS(Int)= 0.00886216 Iteration 10 RMS(Cart)= 0.00023632 RMS(Int)= 0.00892707 Iteration 11 RMS(Cart)= 0.00015359 RMS(Int)= 0.00896941 Iteration 12 RMS(Cart)= 0.00009982 RMS(Int)= 0.00899698 Iteration 13 RMS(Cart)= 0.00006488 RMS(Int)= 0.00901493 Iteration 14 RMS(Cart)= 0.00004217 RMS(Int)= 0.00902660 Iteration 15 RMS(Cart)= 0.00002741 RMS(Int)= 0.00903420 Iteration 16 RMS(Cart)= 0.00001781 RMS(Int)= 0.00903913 Iteration 17 RMS(Cart)= 0.00001158 RMS(Int)= 0.00904234 Iteration 18 RMS(Cart)= 0.00000752 RMS(Int)= 0.00904443 Iteration 19 RMS(Cart)= 0.00000489 RMS(Int)= 0.00904579 Iteration 20 RMS(Cart)= 0.00000318 RMS(Int)= 0.00904667 Iteration 21 RMS(Cart)= 0.00000207 RMS(Int)= 0.00904724 Iteration 22 RMS(Cart)= 0.00000134 RMS(Int)= 0.00904761 Iteration 23 RMS(Cart)= 0.00000087 RMS(Int)= 0.00904785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095494 0.006635 -0.325455 2 6 0 0.423963 0.257489 1.117189 3 6 0 1.838954 -0.173767 1.552479 4 6 0 2.532302 0.591758 2.679662 5 1 0 3.474418 0.096161 2.926381 6 1 0 2.752656 1.617143 2.385439 7 1 0 1.925584 0.629624 3.586817 8 6 0 -1.045477 -0.728719 -0.650916 9 6 0 -1.365917 -1.001647 -1.977277 10 6 0 -0.549301 -0.534125 -2.999177 11 6 0 0.588703 0.206605 -2.686382 12 6 0 0.909441 0.471984 -1.362878 13 1 0 1.787560 1.064475 -1.135397 14 1 0 1.226303 0.580776 -3.478600 15 1 0 -0.796565 -0.741201 -4.033487 16 1 0 -2.254267 -1.577036 -2.209206 17 1 0 -1.690914 -1.090141 0.142176 18 1 0 1.743299 -1.216464 1.874440 19 1 0 2.475121 -0.195879 0.665600 20 35 0 0.016528 2.212943 1.563721 21 1 0 -0.328324 -0.235589 1.724699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500681 0.000000 3 C 2.568820 1.541965 0.000000 4 C 3.912945 2.645402 1.528824 0.000000 5 H 4.690371 3.550278 2.152954 1.092734 0.000000 6 H 4.123493 2.979921 2.176243 1.089283 1.768317 7 H 4.363854 2.914174 2.188943 1.092003 1.766251 8 C 1.395881 2.501611 3.671902 5.063291 5.822966 9 C 2.425050 3.790094 4.838983 6.278705 6.977097 10 C 2.803028 4.303297 5.152784 6.558437 7.190258 11 C 2.420169 3.807477 4.435736 5.720171 6.312105 12 C 1.398322 2.536224 3.127346 4.357770 5.011796 13 H 2.153629 2.754045 2.959824 3.915709 4.503461 14 H 3.398631 4.676489 5.124103 6.295233 6.805341 15 H 3.886455 5.386700 6.202496 7.610816 8.208669 16 H 3.402633 4.647936 5.733576 7.177461 7.873479 17 H 2.147755 2.690625 3.910072 5.206071 5.986632 18 H 3.008450 2.118162 1.095457 2.130863 2.413780 19 H 2.585697 2.148656 1.091674 2.163352 2.488979 20 Br 2.905687 2.046752 3.002956 3.194164 4.277220 21 H 2.107470 1.085417 2.174989 3.127242 4.001868 6 7 8 9 10 6 H 0.000000 7 H 1.761407 0.000000 8 C 5.398920 5.350764 0.000000 9 C 6.546296 6.667395 1.391548 0.000000 10 C 6.672702 7.131246 2.407984 1.389143 0.000000 11 C 5.691720 6.428003 2.772814 2.404837 1.393403 12 C 4.331133 5.055381 2.402141 2.779627 2.411982 13 H 3.692307 4.744201 3.387678 3.862905 3.389707 14 H 6.147419 7.100106 3.856367 3.387867 2.150726 15 H 7.704633 8.207210 3.391740 2.149417 1.083429 16 H 7.508850 7.478929 2.146878 1.083527 2.149099 17 H 5.666298 5.282253 1.084532 2.146051 3.388293 18 H 3.051106 2.524579 3.793757 4.954705 5.428972 19 H 2.514343 3.084956 3.796281 4.731558 4.763625 20 Br 2.918321 3.200673 3.832212 4.978294 5.355985 21 H 3.655357 3.048963 2.530026 3.920213 4.738455 11 12 13 14 15 11 C 0.000000 12 C 1.387430 0.000000 13 H 2.139803 1.083460 0.000000 14 H 1.083582 2.142083 2.457555 0.000000 15 H 2.152207 3.393292 4.282184 2.479419 0.000000 16 H 3.389919 3.863134 4.946414 4.287410 2.480226 17 H 3.857323 3.386336 4.286530 4.940865 4.284598 18 H 4.915213 3.745184 3.776739 5.670309 6.448286 19 H 3.867344 2.648041 2.303220 4.397401 5.751759 20 Br 4.734570 3.520399 3.426480 5.436224 6.380974 21 H 4.527042 3.400861 3.787780 5.491598 5.799276 16 17 18 19 20 16 H 0.000000 17 H 2.466461 0.000000 18 H 5.725968 3.848443 0.000000 19 H 5.704316 4.292963 1.743116 0.000000 20 Br 5.809942 3.980768 3.852157 3.557208 0.000000 21 H 4.580868 2.256389 2.296989 2.997095 2.477931 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6383217 0.5470289 0.4859066 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 743.1127644593 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.06D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.006039 0.029593 0.013381 Rot= 0.999997 0.001278 -0.000860 0.001701 Ang= 0.26 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83049606 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000546509 0.000230770 -0.000034413 2 6 -0.001792736 -0.001034860 0.002380452 3 6 -0.000292733 -0.000159585 -0.001126650 4 6 -0.000487617 0.000246981 -0.000256169 5 1 -0.000055112 0.000069292 -0.000048706 6 1 0.000231613 0.000280735 0.000474752 7 1 -0.000345802 -0.000313747 -0.000494907 8 6 -0.000088089 0.000084503 -0.000037696 9 6 0.000044544 -0.000103961 0.000224844 10 6 0.000210671 0.000130770 0.000047094 11 6 0.000072405 -0.000060132 -0.000312490 12 6 -0.000270654 0.000166392 -0.000057089 13 1 0.000024311 0.000036425 0.000092912 14 1 -0.000022443 -0.000021932 -0.000034816 15 1 -0.000007054 0.000013767 0.000014672 16 1 0.000018534 0.000010790 0.000020218 17 1 -0.000050515 0.000020002 -0.000001992 18 1 -0.001333993 -0.001200483 -0.002682375 19 1 0.001843267 0.001860816 0.001598530 20 35 0.000966378 -0.001492292 -0.002587032 21 1 0.000788516 0.001235750 0.002820862 ------------------------------------------------------------------- Cartesian Forces: Max 0.002820862 RMS 0.000917576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002359168 RMS 0.000743769 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 26 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00291 0.00309 0.01370 0.01638 0.02070 Eigenvalues --- 0.02150 0.02194 0.02242 0.02282 0.02393 Eigenvalues --- 0.02671 0.02850 0.03538 0.04568 0.05169 Eigenvalues --- 0.05432 0.05657 0.08402 0.10021 0.11882 Eigenvalues --- 0.12450 0.13319 0.14539 0.15333 0.15619 Eigenvalues --- 0.15905 0.15969 0.16024 0.16336 0.18064 Eigenvalues --- 0.21172 0.21898 0.22328 0.22764 0.23137 Eigenvalues --- 0.25970 0.28860 0.31817 0.32553 0.33701 Eigenvalues --- 0.33959 0.34581 0.34667 0.35154 0.35269 Eigenvalues --- 0.35458 0.35574 0.35591 0.35628 0.35876 Eigenvalues --- 0.36500 0.42695 0.42771 0.46294 0.47296 Eigenvalues --- 0.484591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.28047977D-03 EMin= 2.91153460D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02524285 RMS(Int)= 0.00062162 Iteration 2 RMS(Cart)= 0.00064551 RMS(Int)= 0.00014830 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00014830 Iteration 1 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000195 Iteration 4 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83588 -0.00011 0.00000 0.00107 0.00107 2.83695 R2 2.63783 -0.00009 0.00000 0.00009 0.00009 2.63792 R3 2.64245 0.00010 0.00000 -0.00041 -0.00041 2.64204 R4 2.91389 -0.00134 0.00000 -0.00722 -0.00722 2.90667 R5 3.86780 -0.00218 0.00000 -0.00262 -0.00262 3.86518 R6 2.05114 0.00047 0.00000 0.00098 0.00098 2.05212 R7 2.88906 -0.00039 0.00000 0.00021 0.00021 2.88927 R8 2.07011 0.00047 0.00000 0.00080 0.00080 2.07092 R9 2.06297 -0.00026 0.00000 0.00037 0.00037 2.06333 R10 2.06497 -0.00009 0.00000 -0.00015 -0.00015 2.06481 R11 2.05845 0.00018 0.00000 -0.00065 -0.00065 2.05780 R12 2.06359 -0.00023 0.00000 0.00034 0.00034 2.06393 R13 2.62964 -0.00015 0.00000 -0.00031 -0.00031 2.62934 R14 2.04947 0.00002 0.00000 -0.00006 -0.00006 2.04941 R15 2.62510 0.00018 0.00000 0.00015 0.00015 2.62525 R16 2.04757 -0.00003 0.00000 -0.00004 -0.00004 2.04753 R17 2.63315 -0.00016 0.00000 -0.00033 -0.00033 2.63282 R18 2.04738 -0.00001 0.00000 -0.00004 -0.00004 2.04734 R19 2.62186 0.00013 0.00000 0.00032 0.00032 2.62218 R20 2.04767 0.00000 0.00000 -0.00001 -0.00001 2.04766 R21 2.04744 0.00006 0.00000 -0.00012 -0.00012 2.04733 A1 2.08416 0.00001 0.00000 -0.00084 -0.00084 2.08332 A2 2.12960 -0.00003 0.00000 0.00049 0.00050 2.13010 A3 2.06931 0.00003 0.00000 0.00034 0.00033 2.06965 A4 2.01029 -0.00045 0.00000 -0.00128 -0.00182 2.00847 A5 1.90272 -0.00157 0.00000 -0.03587 -0.03610 1.86662 A6 1.88643 0.00187 0.00000 0.03939 0.03935 1.92578 A7 1.96957 0.00102 0.00000 -0.00971 -0.01026 1.95931 A8 1.92939 -0.00113 0.00000 0.00517 0.00479 1.93418 A9 1.74562 0.00045 0.00000 0.00545 0.00591 1.75152 A10 2.07632 -0.00166 0.00000 -0.00533 -0.00560 2.07071 A11 1.84320 -0.00135 0.00000 -0.00495 -0.00516 1.83804 A12 1.88713 0.00236 0.00000 0.00730 0.00688 1.89401 A13 1.87499 0.00210 0.00000 0.04062 0.04077 1.91576 A14 1.92286 -0.00111 0.00000 -0.03390 -0.03386 1.88900 A15 1.84458 -0.00024 0.00000 -0.00145 -0.00108 1.84350 A16 1.90749 0.00004 0.00000 0.00132 0.00132 1.90882 A17 1.94330 0.00102 0.00000 -0.00031 -0.00031 1.94299 A18 1.95829 -0.00112 0.00000 -0.00054 -0.00054 1.95776 A19 1.88968 -0.00032 0.00000 0.00010 0.00010 1.88978 A20 1.88303 0.00037 0.00000 -0.00063 -0.00063 1.88240 A21 1.87983 0.00001 0.00000 0.00004 0.00004 1.87987 A22 2.11038 -0.00009 0.00000 -0.00009 -0.00009 2.11029 A23 2.08461 0.00007 0.00000 0.00004 0.00004 2.08465 A24 2.08819 0.00002 0.00000 0.00006 0.00006 2.08824 A25 2.09416 0.00008 0.00000 -0.00014 -0.00014 2.09402 A26 2.09090 -0.00005 0.00000 0.00010 0.00010 2.09100 A27 2.09812 -0.00002 0.00000 0.00004 0.00004 2.09817 A28 2.08734 0.00009 0.00000 0.00018 0.00018 2.08753 A29 2.09878 -0.00005 0.00000 -0.00018 -0.00018 2.09860 A30 2.09705 -0.00004 0.00000 -0.00000 -0.00000 2.09705 A31 2.09974 -0.00021 0.00000 -0.00000 -0.00000 2.09974 A32 2.09441 0.00006 0.00000 0.00021 0.00021 2.09461 A33 2.08903 0.00015 0.00000 -0.00020 -0.00020 2.08883 A34 2.10540 0.00010 0.00000 -0.00028 -0.00029 2.10512 A35 2.09207 -0.00014 0.00000 0.00069 0.00069 2.09276 A36 2.08546 0.00003 0.00000 -0.00036 -0.00036 2.08510 D1 2.19323 -0.00005 0.00000 0.02014 0.02011 2.21334 D2 -1.85564 -0.00039 0.00000 -0.02524 -0.02487 -1.88051 D3 0.02624 0.00029 0.00000 -0.01686 -0.01721 0.00903 D4 -0.93243 -0.00007 0.00000 0.02095 0.02092 -0.91151 D5 1.30188 -0.00041 0.00000 -0.02443 -0.02406 1.27782 D6 -3.09943 0.00027 0.00000 -0.01605 -0.01639 -3.11582 D7 -3.12000 0.00008 0.00000 0.00345 0.00345 -3.11656 D8 0.02340 0.00003 0.00000 0.00141 0.00141 0.02481 D9 0.00622 0.00010 0.00000 0.00266 0.00266 0.00888 D10 -3.13357 0.00005 0.00000 0.00063 0.00063 -3.13294 D11 3.12496 -0.00007 0.00000 -0.00444 -0.00444 3.12052 D12 -0.04064 -0.00002 0.00000 -0.00216 -0.00216 -0.04280 D13 -0.00083 -0.00009 0.00000 -0.00363 -0.00363 -0.00446 D14 3.11675 -0.00004 0.00000 -0.00135 -0.00134 3.11541 D15 2.61799 -0.00012 0.00000 0.00000 0.00001 2.61800 D16 -1.55914 0.00047 0.00000 0.04598 0.04597 -1.51317 D17 0.40884 0.00059 0.00000 0.04521 0.04530 0.45414 D18 0.41757 0.00156 0.00000 0.06005 0.06000 0.47757 D19 2.52362 0.00216 0.00000 0.10604 0.10596 2.62958 D20 -1.79159 0.00228 0.00000 0.10526 0.10529 -1.68629 D21 -1.52095 0.00112 0.00000 0.05579 0.05576 -1.46519 D22 0.58511 0.00171 0.00000 0.10177 0.10172 0.68683 D23 2.55308 0.00184 0.00000 0.10100 0.10105 2.65414 D24 3.04271 -0.00085 0.00000 0.00201 0.00195 3.04466 D25 -1.15369 -0.00059 0.00000 0.00279 0.00273 -1.15096 D26 0.95480 -0.00063 0.00000 0.00225 0.00219 0.95699 D27 0.95286 0.00035 0.00000 -0.02098 -0.02117 0.93169 D28 3.03964 0.00062 0.00000 -0.02020 -0.02039 3.01925 D29 -1.13506 0.00057 0.00000 -0.02074 -0.02093 -1.15599 D30 -1.04834 0.00005 0.00000 -0.02411 -0.02387 -1.07221 D31 1.03844 0.00032 0.00000 -0.02333 -0.02309 1.01536 D32 -3.13625 0.00027 0.00000 -0.02387 -0.02363 3.12331 D33 -0.00610 -0.00005 0.00000 -0.00030 -0.00030 -0.00641 D34 3.13799 -0.00004 0.00000 -0.00107 -0.00107 3.13692 D35 3.13368 -0.00001 0.00000 0.00173 0.00173 3.13541 D36 -0.00541 0.00001 0.00000 0.00097 0.00097 -0.00444 D37 0.00052 -0.00000 0.00000 -0.00114 -0.00114 -0.00062 D38 -3.13791 0.00001 0.00000 -0.00060 -0.00060 -3.13851 D39 3.13960 -0.00002 0.00000 -0.00037 -0.00037 3.13923 D40 0.00116 -0.00000 0.00000 0.00017 0.00017 0.00134 D41 0.00481 0.00001 0.00000 0.00018 0.00018 0.00499 D42 -3.13365 0.00001 0.00000 -0.00055 -0.00055 -3.13420 D43 -3.13993 -0.00001 0.00000 -0.00036 -0.00036 -3.14029 D44 0.00479 -0.00000 0.00000 -0.00109 -0.00109 0.00370 D45 -0.00466 0.00003 0.00000 0.00224 0.00224 -0.00242 D46 -3.12234 -0.00001 0.00000 -0.00004 -0.00004 -3.12238 D47 3.13381 0.00003 0.00000 0.00297 0.00297 3.13678 D48 0.01613 -0.00002 0.00000 0.00069 0.00069 0.01682 Item Value Threshold Converged? Maximum Force 0.002357 0.000450 NO RMS Force 0.000747 0.000300 NO Maximum Displacement 0.119438 0.001800 NO RMS Displacement 0.025286 0.001200 NO Predicted change in Energy=-6.820715D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092944 -0.002262 -0.319212 2 6 0 0.421894 0.238651 1.125607 3 6 0 1.840785 -0.177412 1.549316 4 6 0 2.521946 0.590228 2.682625 5 1 0 3.473614 0.110798 2.924214 6 1 0 2.721984 1.622034 2.397753 7 1 0 1.915803 0.607920 3.590999 8 6 0 -1.052243 -0.729398 -0.648504 9 6 0 -1.371889 -0.996980 -1.975976 10 6 0 -0.550321 -0.531905 -2.995125 11 6 0 0.590831 0.202011 -2.678542 12 6 0 0.910240 0.463119 -1.353692 13 1 0 1.791086 1.050419 -1.123602 14 1 0 1.232587 0.573812 -3.468510 15 1 0 -0.796690 -0.735346 -4.030348 16 1 0 -2.262955 -1.566828 -2.211044 17 1 0 -1.700470 -1.090118 0.142588 18 1 0 1.764501 -1.238179 1.813719 19 1 0 2.489934 -0.138905 0.672218 20 35 0 0.049405 2.214560 1.500517 21 1 0 -0.323428 -0.225194 1.764826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501249 0.000000 3 C 2.564571 1.538145 0.000000 4 C 3.906676 2.637827 1.528934 0.000000 5 H 4.686312 3.544620 2.153959 1.092653 0.000000 6 H 4.114861 2.970272 2.175859 1.088941 1.768034 7 H 4.357165 2.906249 2.188799 1.092184 1.765929 8 C 1.395927 2.501533 3.674876 5.060895 5.826973 9 C 2.424885 3.790020 4.839489 6.275646 6.979823 10 C 2.802646 4.303416 5.147330 6.552469 7.186355 11 C 2.419929 3.808074 4.425057 5.711569 6.301558 12 C 1.398106 2.536886 3.115068 4.348058 4.999550 13 H 2.153803 2.755467 2.941859 3.902986 4.483147 14 H 3.398341 4.677121 5.110070 6.284837 6.789956 15 H 3.886051 5.386788 6.196791 7.604899 8.204717 16 H 3.402522 4.647731 5.736852 7.176083 7.879944 17 H 2.147795 2.690052 3.918215 5.206164 5.995898 18 H 2.978421 2.111189 1.095882 2.161433 2.444178 19 H 2.597530 2.150558 1.091870 2.138784 2.470115 20 Br 2.868381 2.045366 2.988805 3.185796 4.263559 21 H 2.136885 1.085936 2.175441 3.098938 3.984294 6 7 8 9 10 6 H 0.000000 7 H 1.761304 0.000000 8 C 5.390148 5.345194 0.000000 9 C 6.538236 6.661519 1.391386 0.000000 10 C 6.665626 7.124465 2.407813 1.389221 0.000000 11 C 5.685687 6.420861 2.772773 2.404880 1.393228 12 C 4.324215 5.047979 2.402233 2.779791 2.411973 13 H 3.686903 4.736964 3.387918 3.863003 3.389474 14 H 6.142484 7.092574 3.856324 3.387970 2.150689 15 H 7.697973 8.200421 3.391491 2.149360 1.083407 16 H 7.500631 7.473637 2.146776 1.083505 2.149178 17 H 5.656822 5.277528 1.084502 2.145915 3.388169 18 H 3.072245 2.567041 3.775639 4.925130 5.383513 19 H 2.476333 3.067028 3.826226 4.760556 4.779854 20 Br 2.880763 3.230302 3.807730 4.941666 5.302221 21 H 3.617648 3.007182 2.570905 3.960874 4.775216 11 12 13 14 15 11 C 0.000000 12 C 1.387597 0.000000 13 H 2.139683 1.083399 0.000000 14 H 1.083575 2.142105 2.457166 0.000000 15 H 2.152030 3.393290 4.281905 2.479420 0.000000 16 H 3.389902 3.863276 4.946490 4.287467 2.480153 17 H 3.857257 3.386326 4.286736 4.940801 4.284399 18 H 4.861281 3.695493 3.723741 5.609651 6.400442 19 H 3.866575 2.638593 2.264476 4.385716 5.768168 20 Br 4.669907 3.457614 3.357779 5.364998 6.325210 21 H 4.556521 3.423574 3.800181 5.517915 5.836803 16 17 18 19 20 16 H 0.000000 17 H 2.466419 0.000000 18 H 5.703256 3.849757 0.000000 19 H 5.739522 4.329527 1.742896 0.000000 20 Br 5.781141 3.978307 3.867953 3.490138 0.000000 21 H 4.622693 2.296954 2.321201 3.019312 2.482189 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6442152 0.5540423 0.4929240 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 745.8080888087 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.03D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.004594 -0.000911 -0.025738 Rot= 0.999972 0.004614 0.000999 0.005730 Ang= 0.85 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83117715 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001422018 -0.003935307 0.001343886 2 6 0.001247462 0.004366135 -0.000031873 3 6 0.002110515 0.002386827 -0.004053281 4 6 -0.002011695 -0.003046762 0.002815506 5 1 -0.000025562 -0.000012030 0.000004052 6 1 -0.000057477 -0.000039903 -0.000026318 7 1 -0.000049957 -0.000035249 -0.000005998 8 6 0.000142084 -0.000125495 0.000021527 9 6 0.000014590 0.000020943 -0.000059385 10 6 -0.000082603 -0.000009639 -0.000035177 11 6 0.000026841 0.000046904 0.000095474 12 6 0.000136709 -0.000224765 -0.000189261 13 1 -0.000085973 0.000021331 0.000009356 14 1 -0.000050710 0.000041455 -0.000006927 15 1 0.000005703 -0.000009064 -0.000006980 16 1 -0.000013206 0.000026658 -0.000007042 17 1 -0.000021169 0.000016777 0.000009938 18 1 0.000084715 -0.000098626 -0.000029144 19 1 -0.000016137 0.000227138 0.000081224 20 35 -0.000062097 0.000147684 -0.000090387 21 1 0.000129984 0.000234986 0.000160810 ------------------------------------------------------------------- Cartesian Forces: Max 0.004366135 RMS 0.001183017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004120280 RMS 0.000686235 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 26 out of 61 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= -6.81D-04 DEPred=-6.82D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 1.3931D+00 7.6728D-01 Trust test= 9.99D-01 RLast= 2.56D-01 DXMaxT set to 8.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00293 0.00309 0.01374 0.01638 0.02070 Eigenvalues --- 0.02150 0.02194 0.02242 0.02284 0.02398 Eigenvalues --- 0.02672 0.02850 0.03539 0.04517 0.05251 Eigenvalues --- 0.05428 0.05672 0.08403 0.10049 0.11916 Eigenvalues --- 0.12408 0.13300 0.14548 0.15347 0.15606 Eigenvalues --- 0.15906 0.15969 0.16024 0.16369 0.17857 Eigenvalues --- 0.21159 0.21894 0.22322 0.22772 0.23117 Eigenvalues --- 0.25959 0.28856 0.31817 0.32532 0.33668 Eigenvalues --- 0.33958 0.34583 0.34668 0.35144 0.35270 Eigenvalues --- 0.35457 0.35574 0.35591 0.35628 0.35872 Eigenvalues --- 0.36476 0.42694 0.42764 0.46294 0.47294 Eigenvalues --- 0.484591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.87144434D-06 EMin= 2.93146828D-03 Quartic linear search produced a step of 0.05922. Iteration 1 RMS(Cart)= 0.00409216 RMS(Int)= 0.00001345 Iteration 2 RMS(Cart)= 0.00001071 RMS(Int)= 0.00000973 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000973 Iteration 1 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83695 -0.00017 0.00006 -0.00072 -0.00066 2.83629 R2 2.63792 -0.00000 0.00001 -0.00003 -0.00002 2.63790 R3 2.64204 0.00008 -0.00002 0.00024 0.00022 2.64225 R4 2.90667 -0.00014 -0.00043 -0.00032 -0.00074 2.90593 R5 3.86518 0.00014 -0.00016 0.00223 0.00208 3.86726 R6 2.05212 -0.00009 0.00006 -0.00038 -0.00032 2.05180 R7 2.88927 -0.00046 0.00001 -0.00126 -0.00125 2.88802 R8 2.07092 0.00008 0.00005 0.00010 0.00014 2.07106 R9 2.06333 -0.00007 0.00002 -0.00008 -0.00006 2.06327 R10 2.06481 -0.00002 -0.00001 -0.00003 -0.00004 2.06478 R11 2.05780 -0.00004 -0.00004 -0.00022 -0.00026 2.05754 R12 2.06393 0.00002 0.00002 0.00009 0.00011 2.06404 R13 2.62934 0.00006 -0.00002 0.00022 0.00020 2.62954 R14 2.04941 0.00001 -0.00000 0.00004 0.00004 2.04945 R15 2.62525 -0.00005 0.00001 -0.00019 -0.00019 2.62506 R16 2.04753 -0.00000 -0.00000 -0.00000 -0.00000 2.04752 R17 2.63282 0.00002 -0.00002 0.00015 0.00013 2.63295 R18 2.04734 0.00001 -0.00000 0.00002 0.00002 2.04736 R19 2.62218 -0.00004 0.00002 -0.00023 -0.00021 2.62197 R20 2.04766 -0.00001 -0.00000 -0.00003 -0.00003 2.04763 R21 2.04733 -0.00006 -0.00001 -0.00017 -0.00017 2.04716 A1 2.08332 -0.00009 -0.00005 -0.00041 -0.00046 2.08286 A2 2.13010 0.00018 0.00003 0.00076 0.00079 2.13089 A3 2.06965 -0.00009 0.00002 -0.00035 -0.00033 2.06931 A4 2.00847 -0.00005 -0.00011 -0.00038 -0.00052 2.00795 A5 1.86662 0.00141 -0.00214 -0.00027 -0.00242 1.86420 A6 1.92578 -0.00136 0.00233 0.00095 0.00328 1.92906 A7 1.95931 0.00033 -0.00061 0.00088 0.00024 1.95955 A8 1.93418 -0.00023 0.00028 0.00038 0.00064 1.93482 A9 1.75152 -0.00007 0.00035 -0.00173 -0.00135 1.75017 A10 2.07071 -0.00038 -0.00033 -0.00154 -0.00189 2.06882 A11 1.83804 0.00026 -0.00031 0.00255 0.00223 1.84028 A12 1.89401 0.00003 0.00041 -0.00134 -0.00097 1.89304 A13 1.91576 -0.00149 0.00241 -0.00028 0.00214 1.91790 A14 1.88900 0.00159 -0.00200 -0.00006 -0.00207 1.88693 A15 1.84350 -0.00003 -0.00006 0.00100 0.00096 1.84445 A16 1.90882 0.00002 0.00008 0.00020 0.00028 1.90910 A17 1.94299 -0.00006 -0.00002 -0.00075 -0.00077 1.94222 A18 1.95776 -0.00008 -0.00003 -0.00002 -0.00006 1.95770 A19 1.88978 0.00004 0.00001 0.00051 0.00051 1.89029 A20 1.88240 0.00003 -0.00004 0.00001 -0.00003 1.88238 A21 1.87987 0.00005 0.00000 0.00010 0.00010 1.87997 A22 2.11029 0.00005 -0.00001 0.00023 0.00022 2.11051 A23 2.08465 -0.00002 0.00000 -0.00013 -0.00013 2.08452 A24 2.08824 -0.00002 0.00000 -0.00009 -0.00009 2.08815 A25 2.09402 0.00002 -0.00001 0.00003 0.00002 2.09404 A26 2.09100 -0.00000 0.00001 0.00006 0.00007 2.09107 A27 2.09817 -0.00002 0.00000 -0.00010 -0.00010 2.09807 A28 2.08753 -0.00004 0.00001 -0.00021 -0.00020 2.08733 A29 2.09860 0.00002 -0.00001 0.00009 0.00008 2.09868 A30 2.09705 0.00002 -0.00000 0.00012 0.00012 2.09717 A31 2.09974 0.00003 -0.00000 0.00019 0.00019 2.09992 A32 2.09461 -0.00003 0.00001 -0.00023 -0.00021 2.09440 A33 2.08883 0.00000 -0.00001 0.00004 0.00002 2.08886 A34 2.10512 0.00004 -0.00002 0.00013 0.00011 2.10523 A35 2.09276 -0.00005 0.00004 -0.00039 -0.00035 2.09241 A36 2.08510 0.00000 -0.00002 0.00018 0.00015 2.08526 D1 2.21334 -0.00104 0.00119 -0.00703 -0.00584 2.20750 D2 -1.88051 0.00047 -0.00147 -0.00636 -0.00780 -1.88832 D3 0.00903 0.00048 -0.00102 -0.00806 -0.00910 -0.00007 D4 -0.91151 -0.00103 0.00124 -0.00629 -0.00505 -0.91656 D5 1.27782 0.00048 -0.00142 -0.00561 -0.00701 1.27081 D6 -3.11582 0.00048 -0.00097 -0.00732 -0.00831 -3.12413 D7 -3.11656 -0.00006 0.00020 -0.00213 -0.00192 -3.11848 D8 0.02481 -0.00001 0.00008 0.00031 0.00040 0.02520 D9 0.00888 -0.00006 0.00016 -0.00283 -0.00268 0.00620 D10 -3.13294 -0.00001 0.00004 -0.00040 -0.00036 -3.13330 D11 3.12052 0.00008 -0.00026 0.00281 0.00254 3.12306 D12 -0.04280 -0.00002 -0.00013 -0.00175 -0.00188 -0.04467 D13 -0.00446 0.00008 -0.00021 0.00355 0.00333 -0.00113 D14 3.11541 -0.00002 -0.00008 -0.00101 -0.00109 3.11432 D15 2.61800 0.00412 0.00000 0.00000 -0.00000 2.61800 D16 -1.51317 0.00210 0.00272 0.00069 0.00341 -1.50976 D17 0.45414 0.00220 0.00268 0.00246 0.00515 0.45928 D18 0.47757 0.00198 0.00355 -0.00006 0.00349 0.48105 D19 2.62958 -0.00004 0.00627 0.00063 0.00690 2.63648 D20 -1.68629 0.00006 0.00624 0.00240 0.00863 -1.67766 D21 -1.46519 0.00201 0.00330 0.00132 0.00462 -1.46056 D22 0.68683 -0.00001 0.00602 0.00202 0.00804 0.69486 D23 2.65414 0.00009 0.00598 0.00378 0.00977 2.66391 D24 3.04466 -0.00079 0.00012 0.00199 0.00210 3.04676 D25 -1.15096 -0.00076 0.00016 0.00228 0.00243 -1.14853 D26 0.95699 -0.00079 0.00013 0.00185 0.00198 0.95896 D27 0.93169 0.00041 -0.00125 -0.00010 -0.00136 0.93033 D28 3.01925 0.00044 -0.00121 0.00019 -0.00102 3.01822 D29 -1.15599 0.00041 -0.00124 -0.00023 -0.00148 -1.15747 D30 -1.07221 0.00036 -0.00141 -0.00109 -0.00249 -1.07470 D31 1.01536 0.00039 -0.00137 -0.00080 -0.00215 1.01320 D32 3.12331 0.00037 -0.00140 -0.00123 -0.00261 3.12070 D33 -0.00641 0.00001 -0.00002 0.00073 0.00071 -0.00570 D34 3.13692 0.00004 -0.00006 0.00203 0.00197 3.13889 D35 3.13541 -0.00004 0.00010 -0.00171 -0.00161 3.13380 D36 -0.00444 -0.00001 0.00006 -0.00041 -0.00035 -0.00480 D37 -0.00062 0.00002 -0.00007 0.00071 0.00065 0.00003 D38 -3.13851 0.00002 -0.00004 0.00087 0.00083 -3.13768 D39 3.13923 -0.00001 -0.00002 -0.00059 -0.00061 3.13862 D40 0.00134 -0.00001 0.00001 -0.00044 -0.00043 0.00091 D41 0.00499 0.00000 0.00001 0.00000 0.00001 0.00500 D42 -3.13420 0.00003 -0.00003 0.00145 0.00142 -3.13278 D43 -3.14029 -0.00000 -0.00002 -0.00015 -0.00017 -3.14046 D44 0.00370 0.00003 -0.00006 0.00130 0.00124 0.00494 D45 -0.00242 -0.00005 0.00013 -0.00217 -0.00204 -0.00446 D46 -3.12238 0.00005 -0.00000 0.00237 0.00237 -3.12001 D47 3.13678 -0.00008 0.00018 -0.00362 -0.00344 3.13334 D48 0.01682 0.00002 0.00004 0.00093 0.00097 0.01778 Item Value Threshold Converged? Maximum Force 0.000462 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.016512 0.001800 NO RMS Displacement 0.004093 0.001200 NO Predicted change in Energy=-6.128373D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094462 -0.002229 -0.318947 2 6 0 0.422599 0.239678 1.125528 3 6 0 1.839571 -0.180243 1.550423 4 6 0 2.519922 0.588004 2.682915 5 1 0 3.471281 0.108706 2.925884 6 1 0 2.719857 1.619260 2.396511 7 1 0 1.913021 0.606932 3.590830 8 6 0 -1.048951 -0.732420 -0.647595 9 6 0 -1.369815 -0.999567 -1.974971 10 6 0 -0.550806 -0.531708 -2.994772 11 6 0 0.589490 0.203931 -2.678798 12 6 0 0.910511 0.463902 -1.354228 13 1 0 1.789297 1.054338 -1.124716 14 1 0 1.228553 0.579038 -3.469362 15 1 0 -0.798483 -0.734100 -4.029898 16 1 0 -2.260483 -1.570270 -2.209460 17 1 0 -1.696126 -1.094122 0.143936 18 1 0 1.762916 -1.241454 1.813255 19 1 0 2.489660 -0.139491 0.674161 20 35 0 0.057784 2.219776 1.491780 21 1 0 -0.324701 -0.216934 1.767352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500899 0.000000 3 C 2.563521 1.537752 0.000000 4 C 3.904152 2.635441 1.528273 0.000000 5 H 4.684457 3.543007 2.153570 1.092632 0.000000 6 H 4.110430 2.965811 2.174622 1.088802 1.768232 7 H 4.354835 2.904126 2.188219 1.092243 1.765943 8 C 1.395916 2.500879 3.671477 5.056942 5.823207 9 C 2.425120 3.789666 4.837340 6.272666 6.977311 10 C 2.802992 4.303420 5.147449 6.551279 7.186201 11 C 2.420010 3.808152 4.426804 5.711571 6.302876 12 C 1.398221 2.537228 3.116901 4.347888 5.000307 13 H 2.153617 2.755927 2.946708 3.905040 4.486720 14 H 3.398404 4.677365 5.113521 6.286353 6.793396 15 H 3.886405 5.386808 6.197263 7.604053 8.205127 16 H 3.402729 4.647256 5.734051 7.172570 7.876792 17 H 2.147719 2.689152 3.913379 5.201059 5.990670 18 H 2.977532 2.112621 1.095958 2.162471 2.445279 19 H 2.596550 2.149475 1.091838 2.136647 2.468895 20 Br 2.866598 2.046465 2.989699 3.184903 4.262069 21 H 2.138794 1.085767 2.175426 3.094843 3.982175 6 7 8 9 10 6 H 0.000000 7 H 1.761303 0.000000 8 C 5.385247 5.341478 0.000000 9 C 6.534028 6.658528 1.391492 0.000000 10 C 6.662569 7.122998 2.407836 1.389122 0.000000 11 C 5.683342 6.420465 2.772549 2.404715 1.393298 12 C 4.321647 5.047681 2.402084 2.779739 2.412068 13 H 3.685664 4.738339 3.387595 3.862829 3.389504 14 H 6.141215 7.093349 3.856076 3.387730 2.150607 15 H 7.695177 8.199153 3.391565 2.149329 1.083416 16 H 7.496123 7.470055 2.146911 1.083502 2.149028 17 H 5.651322 5.272628 1.084521 2.145970 3.388149 18 H 3.072394 2.568820 3.771139 4.921703 5.382766 19 H 2.472385 3.065391 3.823659 4.759535 4.781144 20 Br 2.875029 3.232520 3.810150 4.941717 5.298131 21 H 3.610648 3.001870 2.573370 3.963554 4.777869 11 12 13 14 15 11 C 0.000000 12 C 1.387488 0.000000 13 H 2.139602 1.083308 0.000000 14 H 1.083559 2.142008 2.457175 0.000000 15 H 2.152171 3.393387 4.281962 2.479396 0.000000 16 H 3.389751 3.863222 4.946308 4.287220 2.480044 17 H 3.857047 3.386221 4.286436 4.940560 4.284422 18 H 4.862571 3.696996 3.728677 5.613001 6.400047 19 H 3.869226 2.640484 2.269735 4.390383 5.770061 20 Br 4.662624 3.451087 3.347004 5.354965 6.320403 21 H 4.558631 3.425427 3.801208 5.519905 5.839524 16 17 18 19 20 16 H 0.000000 17 H 2.466514 0.000000 18 H 5.698956 3.843605 0.000000 19 H 5.738141 4.325883 1.743563 0.000000 20 Br 5.782559 3.984320 3.871813 3.485493 0.000000 21 H 4.625345 2.299075 2.325917 3.020213 2.481893 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6440820 0.5544599 0.4934924 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 745.9675465857 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.03D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.002529 0.003268 -0.003031 Rot= 0.999999 0.000918 0.000133 0.001217 Ang= 0.18 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83118315 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001645756 -0.004453956 0.001189112 2 6 0.001423150 0.004732675 -0.000077957 3 6 0.002247387 0.002799404 -0.004362865 4 6 -0.001937699 -0.003173215 0.003244023 5 1 0.000002516 0.000013949 0.000026650 6 1 0.000003051 0.000009604 0.000002324 7 1 -0.000011438 -0.000010429 0.000016027 8 6 -0.000005785 0.000010916 -0.000010839 9 6 0.000000868 0.000006000 -0.000021736 10 6 -0.000032904 -0.000017387 -0.000004959 11 6 0.000016833 0.000005773 0.000034811 12 6 -0.000027156 0.000015395 -0.000040131 13 1 0.000021233 -0.000006678 0.000006972 14 1 0.000007256 -0.000005847 0.000000766 15 1 0.000006954 0.000007471 0.000000223 16 1 0.000001206 -0.000010743 0.000011321 17 1 -0.000006558 -0.000005456 -0.000005456 18 1 -0.000026871 0.000010182 -0.000004857 19 1 -0.000025100 -0.000000699 -0.000028165 20 35 -0.000013954 0.000056244 0.000020869 21 1 0.000002767 0.000016797 0.000003866 ------------------------------------------------------------------- Cartesian Forces: Max 0.004732675 RMS 0.001288994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004403284 RMS 0.000726506 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 26 out of 61 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= -6.01D-06 DEPred=-6.13D-06 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 2.88D-02 DXNew= 1.3931D+00 8.6370D-02 Trust test= 9.80D-01 RLast= 2.88D-02 DXMaxT set to 8.28D-01 ITU= 1 1 0 Eigenvalues --- 0.00294 0.00318 0.01362 0.01638 0.02073 Eigenvalues --- 0.02149 0.02194 0.02242 0.02295 0.02461 Eigenvalues --- 0.02672 0.02850 0.03549 0.04454 0.05247 Eigenvalues --- 0.05422 0.05670 0.08445 0.10080 0.11925 Eigenvalues --- 0.12392 0.13297 0.14576 0.15250 0.15530 Eigenvalues --- 0.15907 0.15967 0.16023 0.16393 0.17879 Eigenvalues --- 0.21014 0.21889 0.22293 0.22678 0.23174 Eigenvalues --- 0.25954 0.28731 0.31752 0.32536 0.33661 Eigenvalues --- 0.33959 0.34586 0.34673 0.35136 0.35268 Eigenvalues --- 0.35457 0.35574 0.35589 0.35626 0.35888 Eigenvalues --- 0.36328 0.42685 0.42762 0.46307 0.47299 Eigenvalues --- 0.484541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.94596451D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93101 0.06899 Iteration 1 RMS(Cart)= 0.00100070 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83629 -0.00003 0.00005 -0.00024 -0.00019 2.83610 R2 2.63790 0.00002 0.00000 0.00004 0.00005 2.63795 R3 2.64225 0.00001 -0.00001 0.00006 0.00004 2.64230 R4 2.90593 0.00002 0.00005 0.00001 0.00006 2.90599 R5 3.86726 0.00006 -0.00014 0.00090 0.00075 3.86801 R6 2.05180 -0.00001 0.00002 -0.00004 -0.00002 2.05179 R7 2.88802 -0.00002 0.00009 -0.00017 -0.00009 2.88793 R8 2.07106 -0.00001 -0.00001 -0.00003 -0.00004 2.07102 R9 2.06327 0.00001 0.00000 0.00000 0.00001 2.06328 R10 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R11 2.05754 0.00001 0.00002 0.00002 0.00003 2.05757 R12 2.06404 0.00002 -0.00001 0.00007 0.00006 2.06410 R13 2.62954 0.00001 -0.00001 0.00002 0.00001 2.62954 R14 2.04945 0.00000 -0.00000 0.00001 0.00001 2.04945 R15 2.62506 -0.00001 0.00001 -0.00003 -0.00002 2.62504 R16 2.04752 0.00000 0.00000 0.00000 0.00000 2.04753 R17 2.63295 0.00002 -0.00001 0.00005 0.00005 2.63300 R18 2.04736 -0.00000 -0.00000 -0.00001 -0.00001 2.04735 R19 2.62197 -0.00002 0.00001 -0.00007 -0.00006 2.62191 R20 2.04763 0.00000 0.00000 0.00000 0.00000 2.04763 R21 2.04716 0.00002 0.00001 0.00002 0.00004 2.04719 A1 2.08286 0.00003 0.00003 0.00008 0.00011 2.08296 A2 2.13089 -0.00001 -0.00005 0.00003 -0.00003 2.13086 A3 2.06931 -0.00001 0.00002 -0.00010 -0.00008 2.06923 A4 2.00795 0.00004 0.00004 0.00020 0.00023 2.00818 A5 1.86420 0.00165 0.00017 -0.00027 -0.00010 1.86410 A6 1.92906 -0.00165 -0.00023 0.00041 0.00019 1.92924 A7 1.95955 0.00015 -0.00002 -0.00005 -0.00007 1.95948 A8 1.93482 -0.00013 -0.00004 0.00010 0.00005 1.93487 A9 1.75017 -0.00003 0.00009 -0.00048 -0.00038 1.74979 A10 2.06882 0.00002 0.00013 -0.00039 -0.00026 2.06857 A11 1.84028 0.00004 -0.00015 -0.00008 -0.00023 1.84005 A12 1.89304 -0.00009 0.00007 -0.00020 -0.00013 1.89291 A13 1.91790 -0.00164 -0.00015 0.00039 0.00025 1.91815 A14 1.88693 0.00162 0.00014 0.00016 0.00030 1.88723 A15 1.84445 -0.00001 -0.00007 0.00015 0.00009 1.84454 A16 1.90910 0.00004 -0.00002 0.00037 0.00035 1.90945 A17 1.94222 0.00000 0.00005 -0.00005 -0.00000 1.94222 A18 1.95770 -0.00002 0.00000 -0.00016 -0.00016 1.95754 A19 1.89029 -0.00002 -0.00004 0.00003 -0.00001 1.89028 A20 1.88238 -0.00002 0.00000 -0.00017 -0.00017 1.88221 A21 1.87997 0.00000 -0.00001 -0.00002 -0.00003 1.87994 A22 2.11051 0.00001 -0.00002 0.00007 0.00006 2.11057 A23 2.08452 0.00001 0.00001 0.00002 0.00003 2.08455 A24 2.08815 -0.00001 0.00001 -0.00009 -0.00009 2.08807 A25 2.09404 -0.00000 -0.00000 -0.00000 -0.00001 2.09403 A26 2.09107 -0.00001 -0.00000 -0.00008 -0.00008 2.09099 A27 2.09807 0.00001 0.00001 0.00008 0.00009 2.09816 A28 2.08733 -0.00001 0.00001 -0.00005 -0.00003 2.08729 A29 2.09868 0.00001 -0.00001 0.00010 0.00009 2.09878 A30 2.09717 -0.00001 -0.00001 -0.00005 -0.00006 2.09711 A31 2.09992 0.00001 -0.00001 0.00005 0.00004 2.09996 A32 2.09440 -0.00000 0.00001 -0.00003 -0.00001 2.09439 A33 2.08886 -0.00001 -0.00000 -0.00002 -0.00003 2.08883 A34 2.10523 0.00000 -0.00001 0.00003 0.00003 2.10526 A35 2.09241 -0.00001 0.00002 -0.00003 -0.00001 2.09240 A36 2.08526 0.00000 -0.00001 0.00001 -0.00000 2.08525 D1 2.20750 -0.00103 0.00040 0.00116 0.00157 2.20907 D2 -1.88832 0.00049 0.00054 0.00102 0.00156 -1.88676 D3 -0.00007 0.00054 0.00063 0.00052 0.00114 0.00107 D4 -0.91656 -0.00102 0.00035 0.00127 0.00162 -0.91494 D5 1.27081 0.00050 0.00048 0.00112 0.00161 1.27242 D6 -3.12413 0.00055 0.00057 0.00062 0.00120 -3.12294 D7 -3.11848 0.00001 0.00013 0.00005 0.00018 -3.11829 D8 0.02520 0.00000 -0.00003 -0.00000 -0.00003 0.02517 D9 0.00620 0.00000 0.00018 -0.00005 0.00013 0.00633 D10 -3.13330 -0.00000 0.00002 -0.00011 -0.00008 -3.13338 D11 3.12306 -0.00001 -0.00018 -0.00008 -0.00025 3.12281 D12 -0.04467 0.00001 0.00013 0.00022 0.00035 -0.04432 D13 -0.00113 -0.00000 -0.00023 0.00003 -0.00020 -0.00133 D14 3.11432 0.00001 0.00007 0.00033 0.00040 3.11472 D15 2.61800 0.00440 0.00000 0.00000 0.00000 2.61800 D16 -1.50976 0.00227 -0.00024 0.00020 -0.00004 -1.50980 D17 0.45928 0.00224 -0.00036 0.00025 -0.00010 0.45918 D18 0.48105 0.00203 -0.00024 0.00026 0.00002 0.48107 D19 2.63648 -0.00011 -0.00048 0.00045 -0.00002 2.63646 D20 -1.67766 -0.00014 -0.00060 0.00051 -0.00009 -1.67775 D21 -1.46056 0.00206 -0.00032 0.00081 0.00049 -1.46007 D22 0.69486 -0.00007 -0.00055 0.00101 0.00045 0.69532 D23 2.66391 -0.00010 -0.00067 0.00106 0.00039 2.66429 D24 3.04676 -0.00089 -0.00014 -0.00006 -0.00020 3.04656 D25 -1.14853 -0.00088 -0.00017 0.00018 0.00002 -1.14852 D26 0.95896 -0.00088 -0.00014 0.00001 -0.00013 0.95884 D27 0.93033 0.00045 0.00009 -0.00000 0.00009 0.93042 D28 3.01822 0.00046 0.00007 0.00024 0.00031 3.01853 D29 -1.15747 0.00045 0.00010 0.00006 0.00017 -1.15730 D30 -1.07470 0.00043 0.00017 -0.00048 -0.00031 -1.07500 D31 1.01320 0.00044 0.00015 -0.00024 -0.00009 1.01311 D32 3.12070 0.00043 0.00018 -0.00041 -0.00023 3.12046 D33 -0.00570 -0.00000 -0.00005 -0.00002 -0.00007 -0.00577 D34 3.13889 -0.00001 -0.00014 -0.00021 -0.00035 3.13854 D35 3.13380 0.00000 0.00011 0.00003 0.00015 3.13395 D36 -0.00480 -0.00000 0.00002 -0.00016 -0.00013 -0.00493 D37 0.00003 0.00000 -0.00004 0.00011 0.00007 0.00010 D38 -3.13768 -0.00000 -0.00006 -0.00004 -0.00010 -3.13778 D39 3.13862 0.00001 0.00004 0.00031 0.00035 3.13897 D40 0.00091 0.00000 0.00003 0.00016 0.00019 0.00109 D41 0.00500 -0.00000 -0.00000 -0.00014 -0.00014 0.00487 D42 -3.13278 -0.00001 -0.00010 -0.00019 -0.00029 -3.13307 D43 -3.14046 0.00000 0.00001 0.00002 0.00003 -3.14044 D44 0.00494 -0.00000 -0.00009 -0.00004 -0.00013 0.00481 D45 -0.00446 0.00001 0.00014 0.00006 0.00021 -0.00425 D46 -3.12001 -0.00001 -0.00016 -0.00023 -0.00040 -3.12041 D47 3.13334 0.00001 0.00024 0.00012 0.00036 3.13370 D48 0.01778 -0.00001 -0.00007 -0.00018 -0.00024 0.01754 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003418 0.001800 NO RMS Displacement 0.001001 0.001200 YES Predicted change in Energy=-1.309006D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094485 -0.002576 -0.318852 2 6 0 0.422878 0.238863 1.125539 3 6 0 1.840274 -0.180068 1.550112 4 6 0 2.519778 0.588482 2.682847 5 1 0 3.471572 0.110202 2.926124 6 1 0 2.718685 1.620048 2.396775 7 1 0 1.912617 0.606538 3.590646 8 6 0 -1.049473 -0.731879 -0.647678 9 6 0 -1.370451 -0.998745 -1.975087 10 6 0 -0.551055 -0.531425 -2.994809 11 6 0 0.589797 0.203330 -2.678677 12 6 0 0.910874 0.463081 -1.354110 13 1 0 1.790323 1.052529 -1.124510 14 1 0 1.229336 0.577801 -3.469162 15 1 0 -0.798681 -0.733620 -4.029981 16 1 0 -2.261391 -1.569038 -2.209552 17 1 0 -1.696934 -1.093310 0.143746 18 1 0 1.764275 -1.241415 1.812492 19 1 0 2.490100 -0.138477 0.673692 20 35 0 0.056535 2.218914 1.492745 21 1 0 -0.323985 -0.218210 1.767530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500799 0.000000 3 C 2.563651 1.537783 0.000000 4 C 3.904047 2.635228 1.528228 0.000000 5 H 4.684795 3.543049 2.153787 1.092634 0.000000 6 H 4.110226 2.965543 2.174594 1.088821 1.768244 7 H 4.354399 2.903663 2.188095 1.092277 1.765865 8 C 1.395940 2.500891 3.672249 5.057202 5.824174 9 C 2.425182 3.789668 4.837976 6.272919 6.978310 10 C 2.803062 4.303389 5.147642 6.551334 7.186840 11 C 2.420022 3.808042 4.426437 5.711314 6.302943 12 C 1.398244 2.537139 3.116398 4.347565 5.000211 13 H 2.153648 2.755845 2.945402 3.904281 4.485779 14 H 3.398408 4.677235 5.112800 6.285902 6.793082 15 H 3.886470 5.386772 6.197414 7.604089 8.205760 16 H 3.402750 4.647218 5.734803 7.172868 7.877936 17 H 2.147762 2.689276 3.914552 5.201549 5.991955 18 H 2.977507 2.112457 1.095937 2.162596 2.445793 19 H 2.596648 2.149409 1.091841 2.136833 2.469530 20 Br 2.866764 2.046863 2.990005 3.184685 4.261892 21 H 2.138832 1.085759 2.175486 3.094437 3.982015 6 7 8 9 10 6 H 0.000000 7 H 1.761328 0.000000 8 C 5.385097 5.341229 0.000000 9 C 6.533933 6.658292 1.391495 0.000000 10 C 6.662523 7.122700 2.407826 1.389112 0.000000 11 C 5.683262 6.420034 2.772504 2.404703 1.393322 12 C 4.321561 5.047245 2.402069 2.779746 2.412088 13 H 3.685564 4.737780 3.387613 3.862861 3.389540 14 H 6.141145 7.092855 3.856034 3.387720 2.150623 15 H 7.695116 8.198848 3.391588 2.149372 1.083412 16 H 7.495977 7.469791 2.146866 1.083505 2.149074 17 H 5.651207 5.272520 1.084524 2.145923 3.388110 18 H 3.072500 2.568806 3.772167 4.922515 5.382842 19 H 2.472585 3.065478 3.824489 4.760246 4.781310 20 Br 2.874535 3.232025 3.809441 4.941201 5.298271 21 H 3.610122 3.001058 2.573600 3.963774 4.778027 11 12 13 14 15 11 C 0.000000 12 C 1.387457 0.000000 13 H 2.139588 1.083327 0.000000 14 H 1.083561 2.141967 2.457126 0.000000 15 H 2.152155 3.393369 4.281943 2.479354 0.000000 16 H 3.389785 3.863231 4.946344 4.287272 2.480202 17 H 3.857005 3.386236 4.286498 4.940524 4.284417 18 H 4.861820 3.696075 3.726774 5.611736 6.400085 19 H 3.868638 2.639661 2.267535 4.389284 5.770165 20 Br 4.663444 3.452163 3.349104 5.356233 6.320550 21 H 4.558667 3.425445 3.801180 5.519908 5.839701 16 17 18 19 20 16 H 0.000000 17 H 2.466362 0.000000 18 H 5.700015 3.845337 0.000000 19 H 5.739012 4.327101 1.743605 0.000000 20 Br 5.781727 3.983124 3.872014 3.485739 0.000000 21 H 4.625523 2.299449 2.325897 3.020250 2.481910 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6440010 0.5544673 0.4934447 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 745.9467555960 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.03D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.000384 -0.000654 0.000294 Rot= 1.000000 -0.000119 -0.000014 -0.000157 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83118329 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001649677 -0.004453902 0.001141881 2 6 0.001414121 0.004797385 -0.000024429 3 6 0.002183035 0.002824789 -0.004402967 4 6 -0.001929124 -0.003166628 0.003285261 5 1 0.000001060 0.000000287 0.000002640 6 1 0.000001245 -0.000005834 0.000004406 7 1 -0.000001995 -0.000002650 0.000000105 8 6 0.000001085 0.000000603 0.000001144 9 6 0.000001805 0.000001980 -0.000005586 10 6 -0.000005323 -0.000006423 -0.000001627 11 6 -0.000000479 0.000005662 0.000006402 12 6 0.000000717 -0.000007361 -0.000007610 13 1 -0.000000442 0.000000426 -0.000001907 14 1 0.000000933 -0.000000404 -0.000000211 15 1 0.000001235 0.000002549 0.000000101 16 1 -0.000001677 0.000000916 0.000003229 17 1 -0.000001838 0.000000031 -0.000001252 18 1 -0.000004191 -0.000001665 0.000009769 19 1 -0.000007032 -0.000003950 -0.000001984 20 35 -0.000005138 0.000013330 -0.000002908 21 1 0.000001680 0.000000860 -0.000004458 ------------------------------------------------------------------- Cartesian Forces: Max 0.004797385 RMS 0.001294382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004404586 RMS 0.000726599 Search for a local minimum. Step number 4 out of a maximum of 115 on scan point 26 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.41D-07 DEPred=-1.31D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 4.06D-03 DXMaxT set to 8.28D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00293 0.00320 0.01411 0.01638 0.02060 Eigenvalues --- 0.02148 0.02197 0.02242 0.02301 0.02530 Eigenvalues --- 0.02674 0.02855 0.03409 0.04285 0.05316 Eigenvalues --- 0.05409 0.05704 0.08295 0.09997 0.11713 Eigenvalues --- 0.12403 0.13173 0.14332 0.14957 0.15533 Eigenvalues --- 0.15886 0.15968 0.16020 0.16372 0.17959 Eigenvalues --- 0.20804 0.21920 0.22248 0.22543 0.23310 Eigenvalues --- 0.25880 0.28637 0.31682 0.32514 0.33670 Eigenvalues --- 0.33961 0.34601 0.34732 0.35132 0.35280 Eigenvalues --- 0.35466 0.35574 0.35589 0.35632 0.35873 Eigenvalues --- 0.36805 0.42653 0.42772 0.46285 0.47297 Eigenvalues --- 0.484521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.41051796D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02614 -0.03484 0.00870 Iteration 1 RMS(Cart)= 0.00007534 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83610 -0.00001 0.00000 -0.00006 -0.00006 2.83604 R2 2.63795 0.00000 0.00000 0.00001 0.00001 2.63795 R3 2.64230 0.00000 -0.00000 0.00002 0.00002 2.64231 R4 2.90599 0.00001 0.00001 0.00005 0.00006 2.90605 R5 3.86801 0.00001 0.00000 0.00015 0.00015 3.86816 R6 2.05179 -0.00000 0.00000 -0.00002 -0.00001 2.05177 R7 2.88793 -0.00001 0.00001 -0.00006 -0.00006 2.88788 R8 2.07102 0.00000 -0.00000 0.00001 0.00001 2.07103 R9 2.06328 -0.00000 0.00000 -0.00001 -0.00001 2.06327 R10 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R11 2.05757 -0.00001 0.00000 -0.00002 -0.00001 2.05756 R12 2.06410 0.00000 0.00000 0.00001 0.00001 2.06411 R13 2.62954 0.00000 -0.00000 0.00001 0.00000 2.62955 R14 2.04945 0.00000 -0.00000 0.00000 0.00000 2.04946 R15 2.62504 -0.00000 0.00000 -0.00001 -0.00001 2.62503 R16 2.04753 0.00000 0.00000 0.00000 0.00000 2.04753 R17 2.63300 0.00000 0.00000 0.00001 0.00001 2.63301 R18 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R19 2.62191 -0.00000 0.00000 -0.00002 -0.00001 2.62190 R20 2.04763 0.00000 0.00000 0.00000 0.00000 2.04764 R21 2.04719 -0.00000 0.00000 -0.00000 0.00000 2.04719 A1 2.08296 -0.00000 0.00001 -0.00001 -0.00000 2.08296 A2 2.13086 0.00001 -0.00001 0.00004 0.00004 2.13089 A3 2.06923 -0.00001 0.00000 -0.00003 -0.00003 2.06920 A4 2.00818 0.00005 0.00001 -0.00000 0.00001 2.00819 A5 1.86410 0.00162 0.00002 -0.00009 -0.00008 1.86402 A6 1.92924 -0.00165 -0.00002 0.00004 0.00001 1.92926 A7 1.95948 0.00017 -0.00000 0.00005 0.00005 1.95952 A8 1.93487 -0.00014 -0.00000 0.00002 0.00002 1.93489 A9 1.74979 -0.00002 0.00000 -0.00002 -0.00002 1.74977 A10 2.06857 0.00006 0.00001 -0.00005 -0.00004 2.06853 A11 1.84005 0.00004 -0.00003 -0.00004 -0.00007 1.83998 A12 1.89291 -0.00008 0.00001 -0.00001 -0.00000 1.89291 A13 1.91815 -0.00167 -0.00001 -0.00007 -0.00008 1.91807 A14 1.88723 0.00159 0.00003 0.00012 0.00015 1.88738 A15 1.84454 -0.00000 -0.00001 0.00006 0.00005 1.84459 A16 1.90945 0.00000 0.00001 0.00004 0.00005 1.90949 A17 1.94222 0.00001 0.00001 0.00005 0.00006 1.94228 A18 1.95754 -0.00001 -0.00000 -0.00007 -0.00007 1.95748 A19 1.89028 -0.00000 -0.00000 -0.00000 -0.00001 1.89028 A20 1.88221 -0.00000 -0.00000 -0.00002 -0.00003 1.88218 A21 1.87994 0.00000 -0.00000 -0.00001 -0.00001 1.87994 A22 2.11057 0.00000 -0.00000 0.00002 0.00002 2.11059 A23 2.08455 0.00000 0.00000 0.00001 0.00001 2.08456 A24 2.08807 -0.00000 -0.00000 -0.00003 -0.00003 2.08804 A25 2.09403 0.00000 -0.00000 0.00001 0.00000 2.09404 A26 2.09099 -0.00000 -0.00000 -0.00003 -0.00003 2.09096 A27 2.09816 0.00000 0.00000 0.00002 0.00002 2.09818 A28 2.08729 -0.00000 0.00000 -0.00002 -0.00002 2.08727 A29 2.09878 0.00000 0.00000 0.00003 0.00003 2.09881 A30 2.09711 -0.00000 -0.00000 -0.00001 -0.00001 2.09710 A31 2.09996 0.00000 -0.00000 0.00001 0.00001 2.09998 A32 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09438 A33 2.08883 -0.00000 -0.00000 -0.00001 -0.00001 2.08882 A34 2.10526 0.00000 -0.00000 0.00001 0.00001 2.10527 A35 2.09240 0.00000 0.00000 -0.00000 0.00000 2.09240 A36 2.08525 -0.00000 -0.00000 -0.00002 -0.00002 2.08523 D1 2.20907 -0.00103 0.00009 -0.00001 0.00008 2.20915 D2 -1.88676 0.00049 0.00011 -0.00002 0.00009 -1.88667 D3 0.00107 0.00054 0.00011 -0.00007 0.00003 0.00110 D4 -0.91494 -0.00103 0.00009 0.00001 0.00010 -0.91484 D5 1.27242 0.00049 0.00010 0.00000 0.00010 1.27252 D6 -3.12294 0.00054 0.00010 -0.00005 0.00005 -3.12289 D7 -3.11829 -0.00000 0.00002 -0.00003 -0.00001 -3.11830 D8 0.02517 -0.00000 -0.00000 0.00000 0.00000 0.02517 D9 0.00633 -0.00000 0.00003 -0.00005 -0.00003 0.00631 D10 -3.13338 -0.00000 0.00000 -0.00002 -0.00001 -3.13340 D11 3.12281 0.00000 -0.00003 0.00007 0.00004 3.12285 D12 -0.04432 -0.00000 0.00003 -0.00004 -0.00001 -0.04434 D13 -0.00133 0.00000 -0.00003 0.00009 0.00006 -0.00127 D14 3.11472 -0.00000 0.00002 -0.00002 0.00000 3.11473 D15 2.61800 0.00440 0.00000 0.00000 -0.00000 2.61800 D16 -1.50980 0.00226 -0.00003 -0.00016 -0.00019 -1.50999 D17 0.45918 0.00224 -0.00005 -0.00012 -0.00017 0.45901 D18 0.48107 0.00204 -0.00003 0.00009 0.00006 0.48113 D19 2.63646 -0.00010 -0.00006 -0.00007 -0.00013 2.63632 D20 -1.67775 -0.00013 -0.00008 -0.00003 -0.00011 -1.67786 D21 -1.46007 0.00205 -0.00003 0.00007 0.00004 -1.46003 D22 0.69532 -0.00009 -0.00006 -0.00009 -0.00015 0.69517 D23 2.66429 -0.00011 -0.00007 -0.00005 -0.00012 2.66417 D24 3.04656 -0.00089 -0.00002 -0.00009 -0.00011 3.04644 D25 -1.14852 -0.00088 -0.00002 -0.00003 -0.00005 -1.14857 D26 0.95884 -0.00088 -0.00002 -0.00005 -0.00007 0.95877 D27 0.93042 0.00044 0.00001 0.00006 0.00008 0.93050 D28 3.01853 0.00044 0.00002 0.00012 0.00014 3.01867 D29 -1.15730 0.00044 0.00002 0.00011 0.00012 -1.15718 D30 -1.07500 0.00045 0.00001 -0.00003 -0.00002 -1.07502 D31 1.01311 0.00045 0.00002 0.00002 0.00004 1.01315 D32 3.12046 0.00045 0.00002 0.00001 0.00002 3.12049 D33 -0.00577 -0.00000 -0.00001 0.00000 -0.00000 -0.00577 D34 3.13854 0.00000 -0.00003 0.00003 0.00000 3.13854 D35 3.13395 -0.00000 0.00002 -0.00003 -0.00001 3.13393 D36 -0.00493 0.00000 -0.00000 -0.00001 -0.00001 -0.00494 D37 0.00010 -0.00000 -0.00000 0.00001 0.00000 0.00010 D38 -3.13778 0.00000 -0.00001 0.00005 0.00004 -3.13774 D39 3.13897 -0.00000 0.00001 -0.00002 -0.00000 3.13897 D40 0.00109 0.00000 0.00001 0.00002 0.00003 0.00112 D41 0.00487 0.00000 -0.00000 0.00003 0.00003 0.00490 D42 -3.13307 0.00000 -0.00002 0.00002 -0.00000 -3.13307 D43 -3.14044 0.00000 0.00000 -0.00001 -0.00000 -3.14044 D44 0.00481 -0.00000 -0.00001 -0.00002 -0.00004 0.00478 D45 -0.00425 -0.00000 0.00002 -0.00008 -0.00006 -0.00431 D46 -3.12041 0.00000 -0.00003 0.00003 -0.00000 -3.12041 D47 3.13370 -0.00000 0.00004 -0.00007 -0.00003 3.13367 D48 0.01754 0.00000 -0.00001 0.00004 0.00003 0.01757 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000257 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-3.603474D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5008 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3959 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3982 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5378 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0469 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0858 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5282 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0959 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0918 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0888 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0923 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3915 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3891 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3933 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3875 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.345 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.0891 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.5584 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.0604 -DE/DX = 0.0 ! ! A5 A(1,2,20) 106.8051 -DE/DX = 0.0016 ! ! A6 A(1,2,21) 110.5376 -DE/DX = -0.0017 ! ! A7 A(3,2,20) 112.2698 -DE/DX = 0.0002 ! ! A8 A(3,2,21) 110.8601 -DE/DX = -0.0001 ! ! A9 A(20,2,21) 100.2556 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.5201 -DE/DX = 0.0001 ! ! A11 A(2,3,18) 105.427 -DE/DX = 0.0 ! ! A12 A(2,3,19) 108.4559 -DE/DX = -0.0001 ! ! A13 A(4,3,18) 109.9019 -DE/DX = -0.0017 ! ! A14 A(4,3,19) 108.1303 -DE/DX = 0.0016 ! ! A15 A(18,3,19) 105.6844 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.4034 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.281 -DE/DX = 0.0 ! ! A18 A(3,4,7) 112.159 -DE/DX = 0.0 ! ! A19 A(5,4,6) 108.3052 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.8426 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.7128 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.9266 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.4359 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.6374 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.9794 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.8049 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.2155 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.5929 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.251 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1557 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.319 -DE/DX = 0.0 ! ! A32 A(10,11,14) 119.9996 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.6811 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6223 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.8856 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.4761 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 126.5702 -DE/DX = -0.001 ! ! D2 D(8,1,2,20) -108.1035 -DE/DX = 0.0005 ! ! D3 D(8,1,2,21) 0.0613 -DE/DX = 0.0005 ! ! D4 D(12,1,2,3) -52.4222 -DE/DX = -0.001 ! ! D5 D(12,1,2,20) 72.9042 -DE/DX = 0.0005 ! ! D6 D(12,1,2,21) -178.9311 -DE/DX = 0.0005 ! ! D7 D(2,1,8,9) -178.6651 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.4423 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.363 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.5296 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 178.924 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -2.5394 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.076 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 178.4606 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 150.0002 -DE/DX = 0.0044 ! ! D16 D(1,2,3,18) -86.5051 -DE/DX = 0.0023 ! ! D17 D(1,2,3,19) 26.3091 -DE/DX = 0.0022 ! ! D18 D(20,2,3,4) 27.5632 -DE/DX = 0.002 ! ! D19 D(20,2,3,18) 151.0579 -DE/DX = -0.0001 ! ! D20 D(20,2,3,19) -96.1279 -DE/DX = -0.0001 ! ! D21 D(21,2,3,4) -83.656 -DE/DX = 0.0021 ! ! D22 D(21,2,3,18) 39.8386 -DE/DX = -0.0001 ! ! D23 D(21,2,3,19) 152.6528 -DE/DX = -0.0001 ! ! D24 D(2,3,4,5) 174.5548 -DE/DX = -0.0009 ! ! D25 D(2,3,4,6) -65.8051 -DE/DX = -0.0009 ! ! D26 D(2,3,4,7) 54.9373 -DE/DX = -0.0009 ! ! D27 D(18,3,4,5) 53.3091 -DE/DX = 0.0004 ! ! D28 D(18,3,4,6) 172.9492 -DE/DX = 0.0004 ! ! D29 D(18,3,4,7) -66.3084 -DE/DX = 0.0004 ! ! D30 D(19,3,4,5) -61.5932 -DE/DX = 0.0004 ! ! D31 D(19,3,4,6) 58.047 -DE/DX = 0.0004 ! ! D32 D(19,3,4,7) 178.7893 -DE/DX = 0.0004 ! ! D33 D(1,8,9,10) -0.3303 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.825 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.562 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.2826 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 0.0057 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.7815 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.8497 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) 0.0625 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.2789 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.5116 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) -179.9337 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.2757 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) -0.2436 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.7862 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.5475 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 1.005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01765441 RMS(Int)= 0.00824000 Iteration 2 RMS(Cart)= 0.00022204 RMS(Int)= 0.00823902 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00823902 Iteration 1 RMS(Cart)= 0.01144541 RMS(Int)= 0.00535565 Iteration 2 RMS(Cart)= 0.00742848 RMS(Int)= 0.00593359 Iteration 3 RMS(Cart)= 0.00482382 RMS(Int)= 0.00681522 Iteration 4 RMS(Cart)= 0.00313360 RMS(Int)= 0.00753064 Iteration 5 RMS(Cart)= 0.00203612 RMS(Int)= 0.00803938 Iteration 6 RMS(Cart)= 0.00132324 RMS(Int)= 0.00838504 Iteration 7 RMS(Cart)= 0.00086004 RMS(Int)= 0.00861525 Iteration 8 RMS(Cart)= 0.00055903 RMS(Int)= 0.00876705 Iteration 9 RMS(Cart)= 0.00036339 RMS(Int)= 0.00886658 Iteration 10 RMS(Cart)= 0.00023622 RMS(Int)= 0.00893163 Iteration 11 RMS(Cart)= 0.00015356 RMS(Int)= 0.00897406 Iteration 12 RMS(Cart)= 0.00009983 RMS(Int)= 0.00900171 Iteration 13 RMS(Cart)= 0.00006490 RMS(Int)= 0.00901971 Iteration 14 RMS(Cart)= 0.00004219 RMS(Int)= 0.00903142 Iteration 15 RMS(Cart)= 0.00002743 RMS(Int)= 0.00903903 Iteration 16 RMS(Cart)= 0.00001783 RMS(Int)= 0.00904399 Iteration 17 RMS(Cart)= 0.00001159 RMS(Int)= 0.00904721 Iteration 18 RMS(Cart)= 0.00000754 RMS(Int)= 0.00904930 Iteration 19 RMS(Cart)= 0.00000490 RMS(Int)= 0.00905066 Iteration 20 RMS(Cart)= 0.00000318 RMS(Int)= 0.00905155 Iteration 21 RMS(Cart)= 0.00000207 RMS(Int)= 0.00905212 Iteration 22 RMS(Cart)= 0.00000135 RMS(Int)= 0.00905250 Iteration 23 RMS(Cart)= 0.00000087 RMS(Int)= 0.00905274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105537 0.022224 -0.336833 2 6 0 0.446991 0.292131 1.099466 3 6 0 1.860086 -0.139006 1.526284 4 6 0 2.503786 0.552907 2.727684 5 1 0 3.445887 0.055837 2.971111 6 1 0 2.714586 1.599924 2.514741 7 1 0 1.866983 0.515676 3.614569 8 6 0 -1.036152 -0.721459 -0.640510 9 6 0 -1.368828 -1.014635 -1.959494 10 6 0 -0.563661 -0.559655 -2.996016 11 6 0 0.574750 0.189229 -2.705104 12 6 0 0.907567 0.475207 -1.388842 13 1 0 1.784817 1.075285 -1.179127 14 1 0 1.203179 0.554171 -3.508868 15 1 0 -0.820451 -0.782307 -4.024759 16 1 0 -2.257767 -1.595739 -2.174283 17 1 0 -1.672611 -1.073404 0.164029 18 1 0 1.781594 -1.206712 1.760816 19 1 0 2.516376 -0.075136 0.656021 20 35 0 0.070349 2.260628 1.515851 21 1 0 -0.303459 -0.184142 1.723093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500799 0.000000 3 C 2.564302 1.537820 0.000000 4 C 3.927402 2.636191 1.528547 0.000000 5 H 4.701231 3.542918 2.154125 1.092653 0.000000 6 H 4.174656 2.975788 2.175108 1.089049 1.768412 7 H 4.354282 2.896911 2.188514 1.092460 1.765908 8 C 1.395972 2.500919 3.663666 5.049743 5.808328 9 C 2.425254 3.789733 4.831487 6.278851 6.974114 10 C 2.803152 4.303479 5.148076 6.588457 7.215394 11 C 2.420074 3.808105 4.434464 5.776558 6.362440 12 C 1.398273 2.537188 3.127700 4.415851 5.062424 13 H 2.153690 2.755920 2.966381 4.006616 4.585075 14 H 3.398469 4.677310 5.124917 6.370727 6.875188 15 H 3.886582 5.386883 6.197837 7.643875 8.236888 16 H 3.402827 4.647279 5.724769 7.163682 7.857128 17 H 2.147806 2.689320 3.899844 5.163284 5.945916 18 H 2.952894 2.113073 1.095976 2.133695 2.414274 19 H 2.609096 2.147995 1.091858 2.164806 2.498157 20 Br 2.905878 2.047001 2.993578 3.210368 4.286390 21 H 2.110252 1.085782 2.172947 3.071330 3.958881 6 7 8 9 10 6 H 0.000000 7 H 1.761717 0.000000 8 C 5.423326 5.297584 0.000000 9 C 6.597649 6.624388 1.391526 0.000000 10 C 6.766028 7.124900 2.407869 1.389129 0.000000 11 C 5.815130 6.458692 2.772527 2.404729 1.393355 12 C 4.446152 5.094727 2.402093 2.779793 2.412148 13 H 3.845046 4.826949 3.387664 3.862929 3.389611 14 H 6.297763 7.154403 3.856074 3.387762 2.150662 15 H 7.806188 8.201609 3.391661 2.149421 1.083433 16 H 7.544767 7.415015 2.146897 1.083526 2.149119 17 H 5.649781 5.192314 1.084541 2.145947 3.388155 18 H 3.052226 2.531860 3.733836 4.878807 5.342879 19 H 2.509971 3.086062 3.836559 4.776860 4.801954 20 Br 2.902809 3.267624 3.842796 4.987645 5.358442 21 H 3.594189 2.962810 2.532227 3.922522 4.741172 11 12 13 14 15 11 C 0.000000 12 C 1.387478 0.000000 13 H 2.139617 1.083348 0.000000 14 H 1.083578 2.141993 2.457144 0.000000 15 H 2.152198 3.393441 4.282019 2.479393 0.000000 16 H 3.389844 3.863298 4.946432 4.287351 2.480285 17 H 3.857045 3.386284 4.286577 4.940581 4.284490 18 H 4.832138 3.676019 3.721664 5.586129 6.357958 19 H 3.890624 2.659437 2.286135 4.412121 5.791735 20 Br 4.728802 3.510826 3.406955 5.426149 6.383677 21 H 4.529855 3.403743 3.790770 5.494405 5.801973 16 17 18 19 20 16 H 0.000000 17 H 2.466362 0.000000 18 H 5.652679 3.807759 0.000000 19 H 5.754589 4.334305 1.743829 0.000000 20 Br 5.823124 3.997637 3.874379 3.489720 0.000000 21 H 4.582736 2.257442 2.322610 3.016951 2.481850 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6407822 0.5454928 0.4851224 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 742.9652309197 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.07D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.005875 0.031930 0.013642 Rot= 0.999997 0.001424 -0.000723 0.001655 Ang= 0.26 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83186784 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000382807 -0.000148269 0.000077435 2 6 -0.001609428 -0.000675216 0.002213561 3 6 -0.000181038 0.000069106 -0.001364777 4 6 -0.000696499 -0.000007559 -0.000044576 5 1 -0.000052022 0.000094595 -0.000059257 6 1 0.000212982 0.000308791 0.000497638 7 1 -0.000330411 -0.000293589 -0.000550397 8 6 -0.000087832 0.000088196 -0.000029842 9 6 0.000056552 -0.000101509 0.000226464 10 6 0.000210875 0.000131999 0.000037895 11 6 0.000071345 -0.000067937 -0.000315066 12 6 -0.000280407 0.000170454 -0.000020233 13 1 0.000045400 0.000040869 0.000102602 14 1 -0.000020687 -0.000025656 -0.000035001 15 1 -0.000004707 0.000016503 0.000015294 16 1 0.000017917 0.000011220 0.000023441 17 1 -0.000053402 0.000020667 -0.000004242 18 1 -0.001249998 -0.000995623 -0.002766881 19 1 0.001748570 0.001740566 0.001733483 20 35 0.000976283 -0.001607632 -0.002502450 21 1 0.000843701 0.001230024 0.002764908 ------------------------------------------------------------------- Cartesian Forces: Max 0.002766881 RMS 0.000897646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002384594 RMS 0.000744423 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 27 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00293 0.00320 0.01412 0.01639 0.02061 Eigenvalues --- 0.02148 0.02197 0.02242 0.02301 0.02530 Eigenvalues --- 0.02673 0.02855 0.03416 0.04307 0.05297 Eigenvalues --- 0.05382 0.05689 0.08291 0.09944 0.11706 Eigenvalues --- 0.12452 0.13189 0.14318 0.14926 0.15532 Eigenvalues --- 0.15885 0.15967 0.16020 0.16369 0.18010 Eigenvalues --- 0.20808 0.21923 0.22248 0.22557 0.23322 Eigenvalues --- 0.25881 0.28642 0.31686 0.32539 0.33656 Eigenvalues --- 0.33962 0.34601 0.34732 0.35146 0.35281 Eigenvalues --- 0.35467 0.35574 0.35589 0.35632 0.35879 Eigenvalues --- 0.36801 0.42654 0.42780 0.46285 0.47298 Eigenvalues --- 0.484531000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.22237120D-03 EMin= 2.93303691D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02503019 RMS(Int)= 0.00057025 Iteration 2 RMS(Cart)= 0.00059391 RMS(Int)= 0.00013845 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00013845 Iteration 1 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83610 -0.00018 0.00000 -0.00033 -0.00033 2.83577 R2 2.63800 -0.00010 0.00000 0.00015 0.00015 2.63815 R3 2.64235 0.00007 0.00000 -0.00007 -0.00007 2.64229 R4 2.90606 -0.00147 0.00000 -0.00650 -0.00650 2.89955 R5 3.86827 -0.00223 0.00000 -0.00111 -0.00111 3.86716 R6 2.05183 0.00047 0.00000 0.00066 0.00066 2.05249 R7 2.88853 -0.00044 0.00000 -0.00168 -0.00168 2.88686 R8 2.07109 0.00047 0.00000 0.00102 0.00102 2.07212 R9 2.06331 -0.00023 0.00000 0.00007 0.00007 2.06339 R10 2.06481 -0.00010 0.00000 -0.00021 -0.00021 2.06460 R11 2.05800 0.00024 0.00000 -0.00071 -0.00071 2.05730 R12 2.06445 -0.00024 0.00000 0.00046 0.00046 2.06491 R13 2.62960 -0.00015 0.00000 -0.00017 -0.00017 2.62944 R14 2.04949 0.00002 0.00000 0.00001 0.00001 2.04949 R15 2.62507 0.00019 0.00000 -0.00001 -0.00001 2.62507 R16 2.04757 -0.00003 0.00000 -0.00003 -0.00003 2.04754 R17 2.63306 -0.00016 0.00000 -0.00012 -0.00012 2.63294 R18 2.04739 -0.00002 0.00000 -0.00008 -0.00008 2.04732 R19 2.62195 0.00013 0.00000 -0.00001 -0.00001 2.62195 R20 2.04767 0.00001 0.00000 -0.00001 -0.00001 2.04766 R21 2.04723 0.00008 0.00000 -0.00013 -0.00013 2.04710 A1 2.08297 0.00007 0.00000 -0.00071 -0.00071 2.08226 A2 2.13089 -0.00012 0.00000 0.00096 0.00096 2.13186 A3 2.06920 0.00005 0.00000 -0.00028 -0.00028 2.06892 A4 2.00894 -0.00042 0.00000 -0.00151 -0.00201 2.00693 A5 1.90260 -0.00134 0.00000 -0.03549 -0.03567 1.86693 A6 1.88971 0.00172 0.00000 0.03944 0.03942 1.92913 A7 1.96300 0.00087 0.00000 -0.00839 -0.00891 1.95409 A8 1.93127 -0.00115 0.00000 0.00376 0.00339 1.93466 A9 1.74957 0.00047 0.00000 0.00476 0.00520 1.75476 A10 2.06940 -0.00186 0.00000 -0.00837 -0.00860 2.06080 A11 1.84077 -0.00126 0.00000 -0.00501 -0.00512 1.83565 A12 1.89095 0.00238 0.00000 0.00725 0.00681 1.89776 A13 1.87858 0.00202 0.00000 0.03910 0.03926 1.91785 A14 1.92501 -0.00090 0.00000 -0.03056 -0.03056 1.89446 A15 1.84481 -0.00027 0.00000 0.00037 0.00068 1.84549 A16 1.90951 0.00005 0.00000 0.00263 0.00263 1.91214 A17 1.94230 0.00103 0.00000 0.00022 0.00022 1.94253 A18 1.95754 -0.00116 0.00000 -0.00234 -0.00234 1.95520 A19 1.89023 -0.00033 0.00000 0.00033 0.00033 1.89056 A20 1.88202 0.00039 0.00000 -0.00082 -0.00081 1.88121 A21 1.88003 0.00002 0.00000 -0.00003 -0.00003 1.88000 A22 2.11059 -0.00011 0.00000 0.00023 0.00023 2.11082 A23 2.08455 0.00008 0.00000 0.00010 0.00010 2.08465 A24 2.08804 0.00003 0.00000 -0.00033 -0.00033 2.08771 A25 2.09404 0.00008 0.00000 -0.00001 -0.00001 2.09403 A26 2.09097 -0.00006 0.00000 -0.00028 -0.00028 2.09069 A27 2.09818 -0.00002 0.00000 0.00029 0.00029 2.09846 A28 2.08727 0.00009 0.00000 -0.00016 -0.00016 2.08710 A29 2.09880 -0.00005 0.00000 0.00027 0.00027 2.09907 A30 2.09711 -0.00005 0.00000 -0.00010 -0.00010 2.09700 A31 2.09998 -0.00021 0.00000 0.00018 0.00018 2.10016 A32 2.09438 0.00006 0.00000 0.00004 0.00004 2.09442 A33 2.08882 0.00015 0.00000 -0.00022 -0.00022 2.08860 A34 2.10527 0.00010 0.00000 0.00004 0.00004 2.10531 A35 2.09240 -0.00014 0.00000 0.00034 0.00034 2.09274 A36 2.08524 0.00004 0.00000 -0.00039 -0.00039 2.08485 D1 2.18455 -0.00010 0.00000 0.01887 0.01885 2.20340 D2 -1.87446 -0.00039 0.00000 -0.02403 -0.02367 -1.89813 D3 0.01346 0.00035 0.00000 -0.01631 -0.01665 -0.00319 D4 -0.93943 -0.00012 0.00000 0.02032 0.02030 -0.91914 D5 1.28474 -0.00040 0.00000 -0.02258 -0.02222 1.26252 D6 -3.11053 0.00033 0.00000 -0.01486 -0.01520 -3.12573 D7 -3.11831 0.00008 0.00000 0.00206 0.00206 -3.11625 D8 0.02517 0.00004 0.00000 0.00168 0.00168 0.02685 D9 0.00631 0.00010 0.00000 0.00067 0.00067 0.00698 D10 -3.13340 0.00005 0.00000 0.00029 0.00029 -3.13311 D11 3.12285 -0.00007 0.00000 -0.00222 -0.00222 3.12063 D12 -0.04433 -0.00001 0.00000 -0.00268 -0.00268 -0.04701 D13 -0.00127 -0.00009 0.00000 -0.00078 -0.00078 -0.00205 D14 3.11473 -0.00003 0.00000 -0.00123 -0.00123 3.11350 D15 2.72271 0.00019 0.00000 0.00000 0.00001 2.72272 D16 -1.45613 0.00063 0.00000 0.04176 0.04176 -1.41437 D17 0.51264 0.00077 0.00000 0.04298 0.04307 0.55571 D18 0.52939 0.00165 0.00000 0.05797 0.05792 0.58731 D19 2.63374 0.00208 0.00000 0.09972 0.09967 2.73341 D20 -1.68068 0.00223 0.00000 0.10095 0.10098 -1.57969 D21 -1.41135 0.00125 0.00000 0.05468 0.05463 -1.35671 D22 0.69300 0.00169 0.00000 0.09643 0.09638 0.78938 D23 2.66177 0.00183 0.00000 0.09766 0.09770 2.75947 D24 3.02539 -0.00090 0.00000 0.00713 0.00704 3.03243 D25 -1.16965 -0.00063 0.00000 0.00939 0.00930 -1.16035 D26 0.93787 -0.00068 0.00000 0.00788 0.00779 0.94566 D27 0.94050 0.00040 0.00000 -0.01208 -0.01221 0.92829 D28 3.02864 0.00067 0.00000 -0.00982 -0.00995 3.01870 D29 -1.14702 0.00062 0.00000 -0.01133 -0.01146 -1.15848 D30 -1.06407 0.00007 0.00000 -0.01827 -0.01805 -1.08212 D31 1.02407 0.00034 0.00000 -0.01601 -0.01578 1.00829 D32 3.13159 0.00028 0.00000 -0.01752 -0.01729 3.11430 D33 -0.00577 -0.00005 0.00000 -0.00008 -0.00008 -0.00585 D34 3.13854 -0.00004 0.00000 -0.00005 -0.00005 3.13849 D35 3.13393 -0.00001 0.00000 0.00031 0.00031 3.13424 D36 -0.00494 0.00001 0.00000 0.00034 0.00033 -0.00461 D37 0.00010 -0.00000 0.00000 -0.00043 -0.00043 -0.00033 D38 -3.13774 0.00001 0.00000 0.00033 0.00033 -3.13741 D39 3.13897 -0.00002 0.00000 -0.00046 -0.00046 3.13851 D40 0.00112 -0.00000 0.00000 0.00030 0.00030 0.00142 D41 0.00490 0.00001 0.00000 0.00032 0.00032 0.00522 D42 -3.13307 0.00001 0.00000 0.00011 0.00011 -3.13296 D43 -3.14044 -0.00001 0.00000 -0.00043 -0.00043 -3.14087 D44 0.00478 -0.00001 0.00000 -0.00065 -0.00065 0.00413 D45 -0.00431 0.00004 0.00000 0.00029 0.00029 -0.00402 D46 -3.12041 -0.00002 0.00000 0.00073 0.00073 -3.11968 D47 3.13367 0.00004 0.00000 0.00050 0.00050 3.13417 D48 0.01757 -0.00002 0.00000 0.00095 0.00095 0.01851 Item Value Threshold Converged? Maximum Force 0.002389 0.000450 NO RMS Force 0.000747 0.000300 NO Maximum Displacement 0.120186 0.001800 NO RMS Displacement 0.025056 0.001200 NO Predicted change in Energy=-6.468582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104485 0.013314 -0.330303 2 6 0 0.446329 0.273957 1.107432 3 6 0 1.863180 -0.143580 1.522779 4 6 0 2.492743 0.550730 2.729146 5 1 0 3.446570 0.074725 2.968473 6 1 0 2.677304 1.604455 2.527125 7 1 0 1.856953 0.488514 3.615656 8 6 0 -1.041389 -0.722535 -0.637644 9 6 0 -1.374442 -1.009836 -1.957732 10 6 0 -0.565477 -0.556682 -2.992090 11 6 0 0.576739 0.184872 -2.697636 12 6 0 0.909854 0.465112 -1.380220 13 1 0 1.789902 1.060192 -1.168347 14 1 0 1.208259 0.548550 -3.499540 15 1 0 -0.822452 -0.774362 -4.021808 16 1 0 -2.266698 -1.584939 -2.174825 17 1 0 -1.680849 -1.073386 0.164998 18 1 0 1.802833 -1.223420 1.703478 19 1 0 2.529485 -0.023408 0.666137 20 35 0 0.102188 2.261536 1.452251 21 1 0 -0.295958 -0.172782 1.762498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500625 0.000000 3 C 2.559597 1.534378 0.000000 4 C 3.918268 2.625714 1.527658 0.000000 5 H 4.696299 3.536186 2.155183 1.092539 0.000000 6 H 4.161253 2.960238 2.174198 1.088675 1.768228 7 H 4.343680 2.885669 2.186256 1.092703 1.765487 8 C 1.396051 2.500318 3.665942 5.044459 5.812183 9 C 2.425404 3.789269 4.831827 6.273541 6.977530 10 C 2.803364 4.303463 5.143254 6.581156 7.212732 11 C 2.420066 3.808344 4.424331 5.766705 6.352389 12 C 1.398238 2.537678 3.115564 4.404516 5.049600 13 H 2.153811 2.757267 2.948998 3.992992 4.563877 14 H 3.398361 4.677620 5.111912 6.359751 6.860739 15 H 3.886753 5.386824 6.192975 7.636869 8.234654 16 H 3.402819 4.646420 5.727624 7.159769 7.864441 17 H 2.147942 2.688568 3.907460 5.160570 5.955506 18 H 2.924066 2.106540 1.096516 2.162308 2.446888 19 H 2.621997 2.150048 1.091897 2.141726 2.480207 20 Br 2.869148 2.046413 2.981719 3.205008 4.273869 21 H 2.138879 1.086129 2.172601 3.038870 3.939816 6 7 8 9 10 6 H 0.000000 7 H 1.761590 0.000000 8 C 5.409189 5.287493 0.000000 9 C 6.585219 6.614350 1.391438 0.000000 10 C 6.756321 7.114977 2.407782 1.389125 0.000000 11 C 5.807385 6.448937 2.772235 2.404556 1.393292 12 C 4.437266 5.084911 2.401932 2.779749 2.412217 13 H 3.839299 4.818505 3.387620 3.862799 3.389415 14 H 6.292354 7.144957 3.855778 3.387637 2.150624 15 H 7.797152 8.191759 3.391634 2.149546 1.083393 16 H 7.531516 7.404956 2.146636 1.083510 2.149276 17 H 5.634180 5.182916 1.084546 2.145672 3.387955 18 H 3.072454 2.567113 3.717706 4.852335 5.301112 19 H 2.476907 3.068228 3.865199 4.806077 4.821389 20 Br 2.866764 3.301989 3.818391 4.950788 5.304743 21 H 3.547325 2.916596 2.572660 3.962815 4.777670 11 12 13 14 15 11 C 0.000000 12 C 1.387474 0.000000 13 H 2.139316 1.083279 0.000000 14 H 1.083573 2.141850 2.456532 0.000000 15 H 2.152045 3.393400 4.281614 2.479243 0.000000 16 H 3.389793 3.863236 4.946283 4.287421 2.480772 17 H 3.856758 3.386210 4.286732 4.940289 4.284344 18 H 4.780836 3.627361 3.669118 5.528544 6.314481 19 H 3.895069 2.655077 2.255328 4.407453 5.811733 20 Br 4.664686 3.449980 3.340530 5.355180 6.327477 21 H 4.558762 3.426014 3.802747 5.520148 5.839289 16 17 18 19 20 16 H 0.000000 17 H 2.465700 0.000000 18 H 5.633206 3.811229 0.000000 19 H 5.789025 4.368124 1.744743 0.000000 20 Br 5.793330 3.994740 3.885901 3.425014 0.000000 21 H 4.623907 2.298047 2.347817 3.034378 2.486097 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6447441 0.5527113 0.4919474 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 745.5880138216 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.05D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.004204 -0.000910 -0.025850 Rot= 0.999972 0.004666 0.001007 0.005685 Ang= 0.85 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83251962 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001678333 -0.004349893 0.001026471 2 6 0.001545331 0.004541084 -0.000253902 3 6 0.001631436 0.002786840 -0.003713878 4 6 -0.001923946 -0.003287414 0.002939251 5 1 -0.000005763 0.000002474 -0.000023452 6 1 0.000009861 0.000075378 -0.000035798 7 1 0.000003364 0.000005065 -0.000016854 8 6 0.000032158 -0.000026113 0.000037750 9 6 -0.000013186 -0.000008711 -0.000003583 10 6 0.000017464 0.000053021 0.000020038 11 6 0.000003954 -0.000053903 -0.000041016 12 6 0.000044585 0.000023979 0.000049400 13 1 -0.000028098 0.000000042 0.000020427 14 1 -0.000017403 0.000003420 -0.000001781 15 1 -0.000014844 -0.000022463 -0.000003302 16 1 0.000000866 0.000013826 -0.000027689 17 1 0.000010261 0.000013320 0.000009338 18 1 0.000142010 -0.000021134 -0.000164432 19 1 0.000074829 0.000212853 0.000061342 20 35 0.000140759 -0.000113290 -0.000016678 21 1 0.000024694 0.000151617 0.000138348 ------------------------------------------------------------------- Cartesian Forces: Max 0.004541084 RMS 0.001217862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004225670 RMS 0.000700729 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 27 out of 61 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= -6.52D-04 DEPred=-6.47D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 1.3931D+00 7.2464D-01 Trust test= 1.01D+00 RLast= 2.42D-01 DXMaxT set to 8.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.00320 0.01399 0.01638 0.02060 Eigenvalues --- 0.02148 0.02197 0.02242 0.02302 0.02531 Eigenvalues --- 0.02674 0.02855 0.03412 0.04292 0.05325 Eigenvalues --- 0.05435 0.05734 0.08285 0.09945 0.11693 Eigenvalues --- 0.12411 0.13172 0.14327 0.14949 0.15530 Eigenvalues --- 0.15887 0.15968 0.16020 0.16372 0.17985 Eigenvalues --- 0.20814 0.21921 0.22247 0.22544 0.23313 Eigenvalues --- 0.25889 0.28647 0.31683 0.32508 0.33621 Eigenvalues --- 0.33960 0.34600 0.34730 0.35131 0.35277 Eigenvalues --- 0.35466 0.35574 0.35589 0.35631 0.35875 Eigenvalues --- 0.36760 0.42652 0.42773 0.46285 0.47296 Eigenvalues --- 0.484531000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.18517023D-06 EMin= 2.93909187D-03 Quartic linear search produced a step of 0.06250. Iteration 1 RMS(Cart)= 0.00226406 RMS(Int)= 0.00001114 Iteration 2 RMS(Cart)= 0.00000562 RMS(Int)= 0.00000958 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000958 Iteration 1 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83577 0.00009 -0.00002 0.00031 0.00029 2.83605 R2 2.63815 -0.00003 0.00001 -0.00006 -0.00005 2.63811 R3 2.64229 -0.00002 -0.00000 -0.00010 -0.00011 2.64218 R4 2.89955 -0.00026 -0.00041 -0.00079 -0.00119 2.89836 R5 3.86716 -0.00014 -0.00007 0.00015 0.00008 3.86724 R6 2.05249 0.00000 0.00004 -0.00004 -0.00000 2.05249 R7 2.88686 0.00002 -0.00010 0.00045 0.00034 2.88720 R8 2.07212 -0.00001 0.00006 -0.00018 -0.00012 2.07199 R9 2.06339 0.00002 0.00000 0.00020 0.00020 2.06359 R10 2.06460 -0.00001 -0.00001 0.00002 0.00001 2.06461 R11 2.05730 0.00008 -0.00004 0.00013 0.00008 2.05738 R12 2.06491 -0.00002 0.00003 -0.00008 -0.00005 2.06486 R13 2.62944 0.00002 -0.00001 0.00008 0.00007 2.62951 R14 2.04949 -0.00000 0.00000 -0.00004 -0.00004 2.04946 R15 2.62507 -0.00000 -0.00000 -0.00003 -0.00003 2.62504 R16 2.04754 -0.00000 -0.00000 -0.00001 -0.00001 2.04753 R17 2.63294 -0.00002 -0.00001 -0.00003 -0.00004 2.63290 R18 2.04732 0.00001 -0.00000 0.00004 0.00004 2.04735 R19 2.62195 0.00004 -0.00000 0.00008 0.00008 2.62203 R20 2.04766 -0.00001 -0.00000 -0.00002 -0.00002 2.04763 R21 2.04710 -0.00002 -0.00001 -0.00008 -0.00009 2.04702 A1 2.08226 -0.00000 -0.00004 -0.00021 -0.00025 2.08200 A2 2.13186 -0.00003 0.00006 -0.00005 0.00001 2.13186 A3 2.06892 0.00004 -0.00002 0.00026 0.00024 2.06916 A4 2.00693 0.00011 -0.00013 0.00051 0.00035 2.00728 A5 1.86693 0.00169 -0.00223 0.00125 -0.00099 1.86594 A6 1.92913 -0.00157 0.00246 -0.00036 0.00210 1.93123 A7 1.95409 -0.00007 -0.00056 -0.00115 -0.00174 1.95234 A8 1.93466 -0.00015 0.00021 0.00059 0.00077 1.93544 A9 1.75476 0.00000 0.00032 -0.00104 -0.00068 1.75408 A10 2.06080 -0.00029 -0.00054 -0.00050 -0.00105 2.05975 A11 1.83565 0.00022 -0.00032 0.00291 0.00258 1.83823 A12 1.89776 0.00004 0.00043 -0.00122 -0.00083 1.89693 A13 1.91785 -0.00150 0.00245 0.00041 0.00288 1.92072 A14 1.89446 0.00155 -0.00191 -0.00142 -0.00333 1.89113 A15 1.84549 -0.00005 0.00004 -0.00004 0.00002 1.84552 A16 1.91214 -0.00002 0.00016 -0.00033 -0.00016 1.91198 A17 1.94253 -0.00003 0.00001 -0.00081 -0.00079 1.94173 A18 1.95520 0.00001 -0.00015 0.00076 0.00061 1.95581 A19 1.89056 0.00001 0.00002 0.00001 0.00003 1.89059 A20 1.88121 0.00002 -0.00005 0.00018 0.00013 1.88134 A21 1.88000 0.00001 -0.00000 0.00020 0.00020 1.88020 A22 2.11082 -0.00002 0.00001 -0.00012 -0.00010 2.11072 A23 2.08465 -0.00001 0.00001 -0.00010 -0.00009 2.08456 A24 2.08771 0.00003 -0.00002 0.00021 0.00019 2.08790 A25 2.09403 -0.00000 -0.00000 -0.00008 -0.00008 2.09394 A26 2.09069 0.00003 -0.00002 0.00030 0.00028 2.09097 A27 2.09846 -0.00003 0.00002 -0.00022 -0.00020 2.09826 A28 2.08710 0.00002 -0.00001 0.00013 0.00012 2.08722 A29 2.09907 -0.00003 0.00002 -0.00025 -0.00023 2.09884 A30 2.09700 0.00001 -0.00001 0.00012 0.00011 2.09711 A31 2.10016 -0.00001 0.00001 -0.00001 -0.00000 2.10016 A32 2.09442 -0.00000 0.00000 -0.00007 -0.00007 2.09434 A33 2.08860 0.00002 -0.00001 0.00009 0.00007 2.08867 A34 2.10531 -0.00002 0.00000 -0.00017 -0.00017 2.10514 A35 2.09274 -0.00002 0.00002 -0.00008 -0.00006 2.09268 A36 2.08485 0.00003 -0.00002 0.00024 0.00022 2.08506 D1 2.20340 -0.00093 0.00118 -0.00107 0.00011 2.20351 D2 -1.89813 0.00038 -0.00148 -0.00124 -0.00269 -1.90082 D3 -0.00319 0.00052 -0.00104 -0.00198 -0.00304 -0.00623 D4 -0.91914 -0.00092 0.00127 -0.00075 0.00052 -0.91862 D5 1.26252 0.00039 -0.00139 -0.00092 -0.00228 1.26024 D6 -3.12573 0.00053 -0.00095 -0.00166 -0.00263 -3.12836 D7 -3.11625 -0.00000 0.00013 -0.00023 -0.00011 -3.11635 D8 0.02685 0.00001 0.00010 0.00026 0.00037 0.02722 D9 0.00698 -0.00001 0.00004 -0.00055 -0.00050 0.00648 D10 -3.13311 0.00000 0.00002 -0.00005 -0.00003 -3.13314 D11 3.12063 -0.00000 -0.00014 -0.00014 -0.00027 3.12036 D12 -0.04701 -0.00001 -0.00017 -0.00073 -0.00089 -0.04790 D13 -0.00205 0.00000 -0.00005 0.00019 0.00014 -0.00191 D14 3.11350 -0.00000 -0.00008 -0.00040 -0.00048 3.11301 D15 2.72272 0.00423 0.00000 0.00000 0.00000 2.72272 D16 -1.41437 0.00223 0.00261 0.00257 0.00518 -1.40919 D17 0.55571 0.00230 0.00269 0.00339 0.00609 0.56180 D18 0.58731 0.00192 0.00362 -0.00115 0.00246 0.58978 D19 2.73341 -0.00007 0.00623 0.00142 0.00764 2.74105 D20 -1.57969 -0.00001 0.00631 0.00224 0.00855 -1.57114 D21 -1.35671 0.00204 0.00341 0.00042 0.00383 -1.35288 D22 0.78938 0.00005 0.00602 0.00299 0.00901 0.79840 D23 2.75947 0.00011 0.00611 0.00381 0.00992 2.76939 D24 3.03243 -0.00077 0.00044 0.00178 0.00222 3.03464 D25 -1.16035 -0.00078 0.00058 0.00107 0.00164 -1.15871 D26 0.94566 -0.00079 0.00049 0.00129 0.00177 0.94743 D27 0.92829 0.00039 -0.00076 -0.00212 -0.00289 0.92539 D28 3.01870 0.00038 -0.00062 -0.00283 -0.00347 3.01523 D29 -1.15848 0.00038 -0.00072 -0.00262 -0.00334 -1.16182 D30 -1.08212 0.00041 -0.00113 -0.00150 -0.00262 -1.08473 D31 1.00829 0.00040 -0.00099 -0.00222 -0.00319 1.00511 D32 3.11430 0.00040 -0.00108 -0.00200 -0.00307 3.11124 D33 -0.00585 0.00001 -0.00000 0.00046 0.00045 -0.00539 D34 3.13849 0.00001 -0.00000 0.00071 0.00070 3.13919 D35 3.13424 -0.00000 0.00002 -0.00004 -0.00002 3.13422 D36 -0.00461 0.00000 0.00002 0.00021 0.00023 -0.00438 D37 -0.00033 0.00000 -0.00003 0.00000 -0.00003 -0.00035 D38 -3.13741 -0.00001 0.00002 -0.00027 -0.00024 -3.13766 D39 3.13851 -0.00000 -0.00003 -0.00025 -0.00028 3.13823 D40 0.00142 -0.00001 0.00002 -0.00051 -0.00050 0.00093 D41 0.00522 -0.00001 0.00002 -0.00036 -0.00034 0.00488 D42 -3.13296 0.00000 0.00001 0.00031 0.00032 -3.13265 D43 -3.14087 -0.00000 -0.00003 -0.00009 -0.00012 -3.14099 D44 0.00413 0.00001 -0.00004 0.00058 0.00054 0.00466 D45 -0.00402 0.00001 0.00002 0.00026 0.00028 -0.00374 D46 -3.11968 0.00001 0.00005 0.00085 0.00090 -3.11878 D47 3.13417 -0.00001 0.00003 -0.00040 -0.00037 3.13380 D48 0.01851 -0.00000 0.00006 0.00019 0.00025 0.01876 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.010151 0.001800 NO RMS Displacement 0.002265 0.001200 NO Predicted change in Energy=-4.449720D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104651 0.012689 -0.330348 2 6 0 0.446744 0.272789 1.107584 3 6 0 1.862943 -0.144660 1.522907 4 6 0 2.491020 0.550314 2.729895 5 1 0 3.445988 0.076304 2.968637 6 1 0 2.673241 1.604452 2.527665 7 1 0 1.855728 0.486626 3.616624 8 6 0 -1.041437 -0.722873 -0.637464 9 6 0 -1.374941 -1.009655 -1.957591 10 6 0 -0.565868 -0.556666 -2.991916 11 6 0 0.576817 0.184170 -2.697573 12 6 0 0.910189 0.464284 -1.380148 13 1 0 1.790075 1.059482 -1.168167 14 1 0 1.208140 0.547880 -3.499602 15 1 0 -0.823198 -0.774215 -4.021593 16 1 0 -2.267637 -1.583963 -2.174953 17 1 0 -1.680804 -1.073445 0.165348 18 1 0 1.806595 -1.225456 1.698724 19 1 0 2.529989 -0.018037 0.667633 20 35 0 0.107367 2.261670 1.449852 21 1 0 -0.296043 -0.170663 1.764312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500776 0.000000 3 C 2.559473 1.533746 0.000000 4 C 3.917765 2.624495 1.527838 0.000000 5 H 4.695944 3.535193 2.155225 1.092542 0.000000 6 H 4.159279 2.957574 2.173825 1.088719 1.768284 7 H 4.343901 2.885523 2.186830 1.092676 1.765553 8 C 1.396026 2.500243 3.665645 5.043645 5.812025 9 C 2.425345 3.789261 4.831767 6.273092 6.977707 10 C 2.803160 4.303403 5.143199 6.580964 7.212755 11 C 2.419938 3.808410 4.424330 5.766770 6.352143 12 C 1.398181 2.537767 3.115491 4.404416 5.049034 13 H 2.153687 2.757256 2.949092 3.993177 4.563095 14 H 3.398277 4.677772 5.112139 6.360221 6.860646 15 H 3.886568 5.386782 6.192994 7.636819 8.234844 16 H 3.402883 4.646551 5.727779 7.159433 7.865019 17 H 2.147848 2.688236 3.906885 5.159225 5.955195 18 H 2.923483 2.107933 1.096452 2.164512 2.448442 19 H 2.622818 2.148964 1.092005 2.139501 2.478422 20 Br 2.868281 2.046454 2.979566 3.201414 4.269535 21 H 2.140508 1.086129 2.172596 3.036425 3.938806 6 7 8 9 10 6 H 0.000000 7 H 1.761731 0.000000 8 C 5.406784 5.287127 0.000000 9 C 6.583225 6.614224 1.391476 0.000000 10 C 6.754852 7.115152 2.407745 1.389109 0.000000 11 C 5.806488 6.449510 2.772277 2.404609 1.393271 12 C 4.436140 5.085497 2.402034 2.779884 2.412235 13 H 3.838769 4.819408 3.387609 3.862880 3.389463 14 H 6.292123 7.145893 3.855806 3.387627 2.150551 15 H 7.795891 8.191992 3.391548 2.149408 1.083412 16 H 7.529467 7.404852 2.146838 1.083505 2.149136 17 H 5.631108 5.181909 1.084527 2.145809 3.387988 18 H 3.073532 2.571377 3.717748 4.851534 5.298864 19 H 2.472389 3.066897 3.867189 4.808699 4.823562 20 Br 2.859603 3.301886 3.818918 4.950705 5.303355 21 H 3.542653 2.914311 2.574699 3.964908 4.779489 11 12 13 14 15 11 C 0.000000 12 C 1.387519 0.000000 13 H 2.139451 1.083234 0.000000 14 H 1.083561 2.141925 2.456822 0.000000 15 H 2.152109 3.393485 4.281785 2.479263 0.000000 16 H 3.389741 3.863367 4.946357 4.287246 2.480358 17 H 3.856781 3.386209 4.286565 4.940298 4.284333 18 H 4.777742 3.624668 3.666098 5.524985 6.312008 19 H 3.896201 2.655145 2.253593 4.408332 5.814164 20 Br 4.662352 3.447321 3.336283 5.352184 6.326078 21 H 4.560286 3.427213 3.803233 5.521563 5.841136 16 17 18 19 20 16 H 0.000000 17 H 2.466173 0.000000 18 H 5.633228 3.812650 0.000000 19 H 5.792205 4.370006 1.744794 0.000000 20 Br 5.793854 3.996310 3.887077 3.417313 0.000000 21 H 4.626274 2.299840 2.353291 3.035203 2.485532 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6468706 0.5527667 0.4922356 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 745.7521797293 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.05D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.001388 0.000193 -0.000653 Rot= 1.000000 0.000273 0.000009 0.000647 Ang= 0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83252403 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001732582 -0.004542036 0.001236654 2 6 0.001497664 0.004758484 -0.000305170 3 6 0.002134583 0.003268743 -0.003937301 4 6 -0.001912379 -0.003531458 0.003038256 5 1 -0.000008479 -0.000000826 0.000004529 6 1 0.000008078 -0.000003978 0.000001841 7 1 -0.000006735 0.000000831 0.000012340 8 6 0.000000315 0.000001177 -0.000016921 9 6 -0.000000431 0.000006841 0.000018388 10 6 0.000006861 0.000004131 -0.000005697 11 6 0.000001035 -0.000004338 -0.000008036 12 6 -0.000001474 0.000014220 -0.000005328 13 1 0.000003675 -0.000006018 0.000003432 14 1 0.000001153 -0.000002168 0.000000352 15 1 -0.000001418 0.000000009 0.000000059 16 1 0.000002121 -0.000002617 -0.000001025 17 1 -0.000001037 0.000000433 0.000005106 18 1 0.000028077 0.000025577 0.000004885 19 1 -0.000006361 0.000004829 -0.000026039 20 35 0.000000505 0.000010986 -0.000011210 21 1 -0.000013172 -0.000002822 -0.000009115 ------------------------------------------------------------------- Cartesian Forces: Max 0.004758484 RMS 0.001298642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004497326 RMS 0.000742109 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 27 out of 61 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= -4.42D-06 DEPred=-4.45D-06 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 2.32D-02 DXNew= 1.3931D+00 6.9614D-02 Trust test= 9.92D-01 RLast= 2.32D-02 DXMaxT set to 8.28D-01 ITU= 1 1 0 Eigenvalues --- 0.00290 0.00321 0.01390 0.01638 0.02063 Eigenvalues --- 0.02148 0.02197 0.02242 0.02301 0.02533 Eigenvalues --- 0.02673 0.02855 0.03414 0.04291 0.05329 Eigenvalues --- 0.05447 0.05738 0.08258 0.10012 0.11788 Eigenvalues --- 0.12403 0.13184 0.14338 0.14955 0.15523 Eigenvalues --- 0.15887 0.15968 0.16020 0.16378 0.17983 Eigenvalues --- 0.20828 0.21913 0.22245 0.22541 0.23302 Eigenvalues --- 0.25861 0.28619 0.31691 0.32558 0.33812 Eigenvalues --- 0.33964 0.34611 0.34720 0.35133 0.35266 Eigenvalues --- 0.35467 0.35574 0.35591 0.35630 0.35895 Eigenvalues --- 0.36874 0.42651 0.42779 0.46286 0.47294 Eigenvalues --- 0.484741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.47470047D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05240 -0.05240 Iteration 1 RMS(Cart)= 0.00033425 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83605 0.00000 0.00001 -0.00001 0.00000 2.83606 R2 2.63811 -0.00001 -0.00000 -0.00001 -0.00001 2.63810 R3 2.64218 0.00001 -0.00001 0.00004 0.00003 2.64221 R4 2.89836 0.00004 -0.00006 0.00013 0.00007 2.89843 R5 3.86724 0.00001 0.00000 0.00018 0.00018 3.86742 R6 2.05249 0.00000 -0.00000 0.00002 0.00002 2.05250 R7 2.88720 0.00002 0.00002 0.00006 0.00008 2.88727 R8 2.07199 -0.00003 -0.00001 -0.00007 -0.00008 2.07191 R9 2.06359 0.00002 0.00001 0.00004 0.00005 2.06364 R10 2.06461 -0.00001 0.00000 -0.00002 -0.00002 2.06459 R11 2.05738 -0.00000 0.00000 -0.00001 -0.00000 2.05738 R12 2.06486 0.00001 -0.00000 0.00004 0.00004 2.06489 R13 2.62951 -0.00001 0.00000 -0.00002 -0.00002 2.62949 R14 2.04946 0.00000 -0.00000 0.00001 0.00001 2.04947 R15 2.62504 0.00001 -0.00000 0.00002 0.00002 2.62505 R16 2.04753 -0.00000 -0.00000 -0.00000 -0.00000 2.04753 R17 2.63290 -0.00000 -0.00000 -0.00000 -0.00000 2.63290 R18 2.04735 0.00000 0.00000 -0.00000 0.00000 2.04735 R19 2.62203 0.00000 0.00000 -0.00000 0.00000 2.62203 R20 2.04763 -0.00000 -0.00000 -0.00000 -0.00000 2.04763 R21 2.04702 0.00000 -0.00000 0.00000 -0.00000 2.04702 A1 2.08200 0.00002 -0.00001 0.00009 0.00008 2.08209 A2 2.13186 -0.00002 0.00000 -0.00006 -0.00006 2.13180 A3 2.06916 -0.00000 0.00001 -0.00003 -0.00002 2.06914 A4 2.00728 0.00005 0.00002 0.00003 0.00005 2.00733 A5 1.86594 0.00166 -0.00005 -0.00015 -0.00021 1.86574 A6 1.93123 -0.00169 0.00011 -0.00011 -0.00000 1.93123 A7 1.95234 0.00016 -0.00009 0.00002 -0.00007 1.95227 A8 1.93544 -0.00013 0.00004 0.00013 0.00017 1.93561 A9 1.75408 -0.00002 -0.00004 0.00007 0.00003 1.75411 A10 2.05975 0.00008 -0.00006 0.00011 0.00006 2.05981 A11 1.83823 0.00006 0.00014 0.00009 0.00022 1.83845 A12 1.89693 -0.00010 -0.00004 -0.00016 -0.00020 1.89673 A13 1.92072 -0.00174 0.00015 -0.00028 -0.00013 1.92060 A14 1.89113 0.00164 -0.00017 0.00023 0.00006 1.89118 A15 1.84552 -0.00000 0.00000 -0.00002 -0.00002 1.84550 A16 1.91198 0.00000 -0.00001 -0.00001 -0.00002 1.91196 A17 1.94173 0.00001 -0.00004 0.00011 0.00006 1.94180 A18 1.95581 0.00000 0.00003 -0.00004 -0.00001 1.95581 A19 1.89059 -0.00000 0.00000 -0.00001 -0.00001 1.89058 A20 1.88134 -0.00000 0.00001 -0.00006 -0.00005 1.88129 A21 1.88020 -0.00000 0.00001 0.00001 0.00002 1.88022 A22 2.11072 -0.00000 -0.00001 0.00000 -0.00000 2.11072 A23 2.08456 -0.00000 -0.00000 -0.00001 -0.00002 2.08454 A24 2.08790 0.00000 0.00001 0.00001 0.00002 2.08792 A25 2.09394 0.00001 -0.00000 0.00003 0.00002 2.09397 A26 2.09097 -0.00000 0.00001 -0.00001 0.00001 2.09098 A27 2.09826 -0.00000 -0.00001 -0.00002 -0.00003 2.09824 A28 2.08722 -0.00000 0.00001 -0.00001 -0.00000 2.08722 A29 2.09884 -0.00000 -0.00001 0.00001 -0.00001 2.09883 A30 2.09711 0.00000 0.00001 0.00001 0.00001 2.09712 A31 2.10016 -0.00001 -0.00000 -0.00002 -0.00002 2.10014 A32 2.09434 0.00000 -0.00000 0.00001 0.00001 2.09436 A33 2.08867 0.00000 0.00000 0.00001 0.00001 2.08868 A34 2.10514 0.00000 -0.00001 0.00004 0.00003 2.10516 A35 2.09268 -0.00001 -0.00000 -0.00003 -0.00003 2.09265 A36 2.08506 0.00000 0.00001 -0.00000 0.00001 2.08507 D1 2.20351 -0.00105 0.00001 0.00034 0.00035 2.20386 D2 -1.90082 0.00050 -0.00014 0.00027 0.00013 -1.90069 D3 -0.00623 0.00055 -0.00016 0.00022 0.00006 -0.00617 D4 -0.91862 -0.00104 0.00003 0.00038 0.00041 -0.91820 D5 1.26024 0.00050 -0.00012 0.00032 0.00020 1.26043 D6 -3.12836 0.00055 -0.00014 0.00027 0.00013 -3.12823 D7 -3.11635 0.00000 -0.00001 0.00010 0.00009 -3.11626 D8 0.02722 0.00000 0.00002 -0.00001 0.00001 0.02722 D9 0.00648 0.00000 -0.00003 0.00005 0.00003 0.00650 D10 -3.13314 -0.00000 -0.00000 -0.00006 -0.00006 -3.13320 D11 3.12036 -0.00000 -0.00001 -0.00014 -0.00015 3.12020 D12 -0.04790 0.00000 -0.00005 0.00014 0.00009 -0.04781 D13 -0.00191 -0.00000 0.00001 -0.00009 -0.00009 -0.00200 D14 3.11301 0.00000 -0.00003 0.00018 0.00016 3.11317 D15 2.72272 0.00450 0.00000 0.00000 -0.00000 2.72272 D16 -1.40919 0.00231 0.00027 -0.00022 0.00005 -1.40914 D17 0.56180 0.00229 0.00032 -0.00027 0.00005 0.56185 D18 0.58978 0.00209 0.00013 0.00017 0.00029 0.59007 D19 2.74105 -0.00010 0.00040 -0.00006 0.00034 2.74139 D20 -1.57114 -0.00012 0.00045 -0.00010 0.00034 -1.57080 D21 -1.35288 0.00210 0.00020 -0.00001 0.00019 -1.35269 D22 0.79840 -0.00009 0.00047 -0.00023 0.00024 0.79864 D23 2.76939 -0.00011 0.00052 -0.00028 0.00024 2.76963 D24 3.03464 -0.00089 0.00012 -0.00118 -0.00106 3.03358 D25 -1.15871 -0.00089 0.00009 -0.00113 -0.00105 -1.15975 D26 0.94743 -0.00089 0.00009 -0.00107 -0.00098 0.94645 D27 0.92539 0.00043 -0.00015 -0.00115 -0.00130 0.92410 D28 3.01523 0.00043 -0.00018 -0.00110 -0.00128 3.01395 D29 -1.16182 0.00043 -0.00018 -0.00104 -0.00121 -1.16304 D30 -1.08473 0.00045 -0.00014 -0.00111 -0.00124 -1.08597 D31 1.00511 0.00045 -0.00017 -0.00106 -0.00123 1.00388 D32 3.11124 0.00045 -0.00016 -0.00100 -0.00116 3.11008 D33 -0.00539 0.00000 0.00002 0.00000 0.00002 -0.00537 D34 3.13919 -0.00000 0.00004 -0.00015 -0.00011 3.13908 D35 3.13422 0.00000 -0.00000 0.00011 0.00011 3.13433 D36 -0.00438 -0.00000 0.00001 -0.00004 -0.00003 -0.00441 D37 -0.00035 -0.00000 -0.00000 -0.00001 -0.00001 -0.00037 D38 -3.13766 -0.00000 -0.00001 -0.00007 -0.00008 -3.13774 D39 3.13823 0.00000 -0.00001 0.00014 0.00013 3.13836 D40 0.00093 0.00000 -0.00003 0.00009 0.00006 0.00099 D41 0.00488 -0.00000 -0.00002 -0.00003 -0.00005 0.00484 D42 -3.13265 -0.00000 0.00002 -0.00012 -0.00010 -3.13274 D43 -3.14099 0.00000 -0.00001 0.00002 0.00002 -3.14098 D44 0.00466 -0.00000 0.00003 -0.00006 -0.00003 0.00463 D45 -0.00374 0.00000 0.00001 0.00009 0.00010 -0.00364 D46 -3.11878 -0.00000 0.00005 -0.00019 -0.00014 -3.11893 D47 3.13380 0.00000 -0.00002 0.00017 0.00015 3.13395 D48 0.01876 -0.00000 0.00001 -0.00011 -0.00009 0.01867 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001507 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-3.598404D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5008 -DE/DX = 0.0 ! ! R2 R(1,8) 1.396 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3982 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5337 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0465 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0861 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5278 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0965 -DE/DX = 0.0 ! ! R9 R(3,19) 1.092 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0925 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0887 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0927 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3915 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3891 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3933 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3875 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0832 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.2901 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.1467 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.5541 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.0086 -DE/DX = 0.0 ! ! A5 A(1,2,20) 106.9106 -DE/DX = 0.0017 ! ! A6 A(1,2,21) 110.6515 -DE/DX = -0.0017 ! ! A7 A(3,2,20) 111.861 -DE/DX = 0.0002 ! ! A8 A(3,2,21) 110.8923 -DE/DX = -0.0001 ! ! A9 A(20,2,21) 100.5014 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.0148 -DE/DX = 0.0001 ! ! A11 A(2,3,18) 105.3229 -DE/DX = 0.0001 ! ! A12 A(2,3,19) 108.6861 -DE/DX = -0.0001 ! ! A13 A(4,3,18) 110.0493 -DE/DX = -0.0017 ! ! A14 A(4,3,19) 108.3536 -DE/DX = 0.0016 ! ! A15 A(18,3,19) 105.7404 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.5484 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.2531 -DE/DX = 0.0 ! ! A18 A(3,4,7) 112.0599 -DE/DX = 0.0 ! ! A19 A(5,4,6) 108.3229 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.7928 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.7273 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.9354 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.4365 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.628 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.9742 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.8039 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.2216 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.5891 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2546 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1558 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.3304 -DE/DX = 0.0 ! ! A32 A(10,11,14) 119.9971 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.6721 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6154 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.9019 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.4653 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 126.2519 -DE/DX = -0.001 ! ! D2 D(8,1,2,20) -108.909 -DE/DX = 0.0005 ! ! D3 D(8,1,2,21) -0.357 -DE/DX = 0.0005 ! ! D4 D(12,1,2,3) -52.6329 -DE/DX = -0.001 ! ! D5 D(12,1,2,20) 72.2062 -DE/DX = 0.0005 ! ! D6 D(12,1,2,21) -179.2418 -DE/DX = 0.0006 ! ! D7 D(2,1,8,9) -178.5538 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.5594 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.3712 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.5156 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 178.7833 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -2.7447 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.1094 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 178.3626 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 156.0002 -DE/DX = 0.0045 ! ! D16 D(1,2,3,18) -80.7409 -DE/DX = 0.0023 ! ! D17 D(1,2,3,19) 32.1887 -DE/DX = 0.0023 ! ! D18 D(20,2,3,4) 33.7917 -DE/DX = 0.0021 ! ! D19 D(20,2,3,18) 157.0506 -DE/DX = -0.0001 ! ! D20 D(20,2,3,19) -90.0198 -DE/DX = -0.0001 ! ! D21 D(21,2,3,4) -77.5141 -DE/DX = 0.0021 ! ! D22 D(21,2,3,18) 45.7448 -DE/DX = -0.0001 ! ! D23 D(21,2,3,19) 158.6744 -DE/DX = -0.0001 ! ! D24 D(2,3,4,5) 173.8723 -DE/DX = -0.0009 ! ! D25 D(2,3,4,6) -66.3889 -DE/DX = -0.0009 ! ! D26 D(2,3,4,7) 54.2836 -DE/DX = -0.0009 ! ! D27 D(18,3,4,5) 53.0211 -DE/DX = 0.0004 ! ! D28 D(18,3,4,6) 172.7599 -DE/DX = 0.0004 ! ! D29 D(18,3,4,7) -66.5676 -DE/DX = 0.0004 ! ! D30 D(19,3,4,5) -62.1505 -DE/DX = 0.0004 ! ! D31 D(19,3,4,6) 57.5883 -DE/DX = 0.0004 ! ! D32 D(19,3,4,7) 178.2608 -DE/DX = 0.0005 ! ! D33 D(1,8,9,10) -0.309 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.8626 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.5776 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.2508 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.0203 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.7745 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.8075 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) 0.0532 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.2799 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.4874 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) -179.9656 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.2671 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) -0.2145 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.6931 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.5535 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 1.0749 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01759200 RMS(Int)= 0.00824103 Iteration 2 RMS(Cart)= 0.00022454 RMS(Int)= 0.00824005 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00824005 Iteration 1 RMS(Cart)= 0.01141176 RMS(Int)= 0.00535763 Iteration 2 RMS(Cart)= 0.00741027 RMS(Int)= 0.00593567 Iteration 3 RMS(Cart)= 0.00481400 RMS(Int)= 0.00681772 Iteration 4 RMS(Cart)= 0.00312835 RMS(Int)= 0.00753371 Iteration 5 RMS(Cart)= 0.00203337 RMS(Int)= 0.00804300 Iteration 6 RMS(Cart)= 0.00132185 RMS(Int)= 0.00838912 Iteration 7 RMS(Cart)= 0.00085939 RMS(Int)= 0.00861971 Iteration 8 RMS(Cart)= 0.00055876 RMS(Int)= 0.00877179 Iteration 9 RMS(Cart)= 0.00036331 RMS(Int)= 0.00887153 Iteration 10 RMS(Cart)= 0.00023624 RMS(Int)= 0.00893674 Iteration 11 RMS(Cart)= 0.00015361 RMS(Int)= 0.00897929 Iteration 12 RMS(Cart)= 0.00009989 RMS(Int)= 0.00900702 Iteration 13 RMS(Cart)= 0.00006495 RMS(Int)= 0.00902507 Iteration 14 RMS(Cart)= 0.00004223 RMS(Int)= 0.00903682 Iteration 15 RMS(Cart)= 0.00002746 RMS(Int)= 0.00904447 Iteration 16 RMS(Cart)= 0.00001786 RMS(Int)= 0.00904944 Iteration 17 RMS(Cart)= 0.00001161 RMS(Int)= 0.00905268 Iteration 18 RMS(Cart)= 0.00000755 RMS(Int)= 0.00905478 Iteration 19 RMS(Cart)= 0.00000491 RMS(Int)= 0.00905615 Iteration 20 RMS(Cart)= 0.00000319 RMS(Int)= 0.00905704 Iteration 21 RMS(Cart)= 0.00000208 RMS(Int)= 0.00905762 Iteration 22 RMS(Cart)= 0.00000135 RMS(Int)= 0.00905799 Iteration 23 RMS(Cart)= 0.00000088 RMS(Int)= 0.00905824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115640 0.038298 -0.347239 2 6 0 0.470063 0.327478 1.082163 3 6 0 1.882107 -0.101007 1.500536 4 6 0 2.473317 0.511915 2.769503 5 1 0 3.418213 0.018032 3.008087 6 1 0 2.666107 1.575961 2.641226 7 1 0 1.809269 0.395239 3.629620 8 6 0 -1.027467 -0.711848 -0.629265 9 6 0 -1.371745 -1.025503 -1.940506 10 6 0 -0.576671 -0.585261 -2.991100 11 6 0 0.562878 0.169886 -2.721925 12 6 0 0.907010 0.476888 -1.413256 13 1 0 1.784208 1.082717 -1.221067 14 1 0 1.183302 0.523670 -3.536818 15 1 0 -0.842443 -0.823830 -4.013980 16 1 0 -2.261835 -1.610860 -2.138308 17 1 0 -1.655922 -1.052704 0.186275 18 1 0 1.824893 -1.185919 1.648440 19 1 0 2.555600 0.047706 0.653852 20 35 0 0.119700 2.305665 1.472829 21 1 0 -0.276667 -0.135497 1.720761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500810 0.000000 3 C 2.560094 1.533787 0.000000 4 C 3.936627 2.625674 1.528228 0.000000 5 H 4.708037 3.535043 2.155575 1.092552 0.000000 6 H 4.219030 2.968501 2.174409 1.088952 1.768443 7 H 4.337187 2.878820 2.187364 1.092875 1.765584 8 C 1.396049 2.500356 3.657157 5.030379 5.790261 9 C 2.425384 3.789372 4.825248 6.271550 6.965719 10 C 2.803234 4.303512 5.143431 6.609899 7.232794 11 C 2.420015 3.808482 4.432035 5.824307 6.403830 12 C 1.398220 2.537786 3.126493 4.466544 5.105385 13 H 2.153719 2.757215 2.969497 4.089662 4.657174 14 H 3.398367 4.677839 5.123815 6.436921 6.934427 15 H 3.886666 5.386915 6.193184 7.667732 8.256594 16 H 3.402945 4.646703 5.717788 7.142440 7.835918 17 H 2.147873 2.688369 3.892385 5.115830 5.903892 18 H 2.898791 2.108698 1.096441 2.135387 2.415948 19 H 2.637361 2.147367 1.092054 2.167542 2.507470 20 Br 2.907510 2.046606 2.983105 3.230853 4.297728 21 H 2.112045 1.086167 2.170252 3.013539 3.915727 6 7 8 9 10 6 H 0.000000 7 H 1.762158 0.000000 8 C 5.438076 5.235534 0.000000 9 C 6.638082 6.569906 1.391495 0.000000 10 C 6.849057 7.105492 2.407800 1.389138 0.000000 11 C 5.929925 6.476604 2.772341 2.404649 1.393296 12 C 4.554252 5.123605 2.402068 2.779909 2.412273 13 H 3.992286 4.899226 3.387655 3.862930 3.389530 14 H 6.440051 7.194870 3.855886 3.387685 2.150590 15 H 7.896878 8.181828 3.391617 2.149448 1.083436 16 H 7.568645 7.339435 2.146881 1.083526 2.149159 17 H 5.622865 5.095166 1.084548 2.145855 3.388067 18 H 3.053072 2.534833 3.680848 4.808822 5.258672 19 H 2.509468 3.087553 3.880938 4.827682 4.847416 20 Br 2.895135 3.340077 3.852295 4.997194 5.363678 21 H 3.526509 2.876900 2.533477 3.923797 4.742776 11 12 13 14 15 11 C 0.000000 12 C 1.387549 0.000000 13 H 2.139505 1.083255 0.000000 14 H 1.083576 2.141971 2.456893 0.000000 15 H 2.152162 3.393555 4.281889 2.479330 0.000000 16 H 3.389789 3.863414 4.946428 4.287308 2.480370 17 H 3.856868 3.386262 4.286622 4.940401 4.284422 18 H 4.746682 3.602974 3.658202 5.497384 6.269672 19 H 3.921957 2.678615 2.276317 4.435252 5.839086 20 Br 4.727993 3.506247 3.394593 5.422482 6.389407 21 H 4.531617 3.405608 3.792836 5.496193 5.803547 16 17 18 19 20 16 H 0.000000 17 H 2.466243 0.000000 18 H 5.587610 3.777797 0.000000 19 H 5.809878 4.377951 1.744984 0.000000 20 Br 5.835339 4.010823 3.889689 3.420922 0.000000 21 H 4.583666 2.257933 2.350569 3.032094 2.485527 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6404384 0.5442310 0.4841371 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 742.7537987235 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.09D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.005558 0.033604 0.014256 Rot= 0.999998 0.001466 -0.000623 0.001511 Ang= 0.25 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83321827 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000302147 -0.000171527 0.000065417 2 6 -0.001545504 -0.000670123 0.001991341 3 6 -0.000253239 0.000054434 -0.001199759 4 6 -0.000698611 -0.000002468 -0.000079978 5 1 -0.000046728 0.000118574 -0.000069551 6 1 0.000197181 0.000328310 0.000534320 7 1 -0.000305060 -0.000262719 -0.000606904 8 6 -0.000082623 0.000091393 -0.000023254 9 6 0.000069032 -0.000099243 0.000235526 10 6 0.000218044 0.000136249 0.000027161 11 6 0.000068429 -0.000077494 -0.000320570 12 6 -0.000286128 0.000172907 0.000008711 13 1 0.000061022 0.000046144 0.000107999 14 1 -0.000020716 -0.000026093 -0.000034835 15 1 -0.000005355 0.000018167 0.000016336 16 1 0.000018154 0.000011361 0.000023473 17 1 -0.000055818 0.000023186 -0.000003701 18 1 -0.001145499 -0.000783796 -0.002830635 19 1 0.001657774 0.001595629 0.001870074 20 35 0.000966514 -0.001724595 -0.002409609 21 1 0.000886985 0.001221705 0.002698437 ------------------------------------------------------------------- Cartesian Forces: Max 0.002830635 RMS 0.000875792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002395011 RMS 0.000738096 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 28 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00290 0.00321 0.01388 0.01638 0.02063 Eigenvalues --- 0.02148 0.02197 0.02242 0.02301 0.02533 Eigenvalues --- 0.02673 0.02855 0.03418 0.04314 0.05319 Eigenvalues --- 0.05419 0.05716 0.08254 0.09954 0.11783 Eigenvalues --- 0.12453 0.13201 0.14323 0.14925 0.15522 Eigenvalues --- 0.15885 0.15968 0.16020 0.16375 0.18034 Eigenvalues --- 0.20830 0.21916 0.22245 0.22555 0.23314 Eigenvalues --- 0.25864 0.28624 0.31694 0.32589 0.33798 Eigenvalues --- 0.33962 0.34610 0.34720 0.35146 0.35268 Eigenvalues --- 0.35468 0.35574 0.35591 0.35630 0.35901 Eigenvalues --- 0.36865 0.42652 0.42786 0.46286 0.47296 Eigenvalues --- 0.484751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.16658049D-03 EMin= 2.89643028D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02491357 RMS(Int)= 0.00056426 Iteration 2 RMS(Cart)= 0.00058737 RMS(Int)= 0.00013320 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00013320 Iteration 1 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000164 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83612 -0.00019 0.00000 0.00008 0.00008 2.83620 R2 2.63815 -0.00012 0.00000 -0.00005 -0.00005 2.63810 R3 2.64225 0.00006 0.00000 0.00009 0.00009 2.64234 R4 2.89844 -0.00149 0.00000 -0.00578 -0.00578 2.89266 R5 3.86752 -0.00229 0.00000 -0.00253 -0.00253 3.86499 R6 2.05256 0.00046 0.00000 0.00086 0.00086 2.05342 R7 2.88793 -0.00044 0.00000 -0.00084 -0.00084 2.88709 R8 2.07197 0.00045 0.00000 0.00025 0.00025 2.07222 R9 2.06368 -0.00021 0.00000 0.00051 0.00051 2.06419 R10 2.06462 -0.00011 0.00000 -0.00039 -0.00039 2.06423 R11 2.05782 0.00029 0.00000 -0.00043 -0.00043 2.05739 R12 2.06523 -0.00026 0.00000 0.00057 0.00057 2.06580 R13 2.62955 -0.00015 0.00000 -0.00034 -0.00034 2.62920 R14 2.04950 0.00002 0.00000 0.00009 0.00009 2.04959 R15 2.62509 0.00020 0.00000 0.00020 0.00020 2.62529 R16 2.04757 -0.00003 0.00000 -0.00004 -0.00004 2.04753 R17 2.63295 -0.00016 0.00000 -0.00026 -0.00026 2.63269 R18 2.04740 -0.00002 0.00000 -0.00004 -0.00004 2.04736 R19 2.62209 0.00013 0.00000 0.00017 0.00017 2.62225 R20 2.04766 0.00001 0.00000 -0.00004 -0.00004 2.04763 R21 2.04706 0.00009 0.00000 -0.00013 -0.00013 2.04692 A1 2.08209 0.00011 0.00000 0.00009 0.00009 2.08218 A2 2.13180 -0.00018 0.00000 0.00002 0.00002 2.13182 A3 2.06913 0.00007 0.00000 -0.00015 -0.00015 2.06898 A4 2.00796 -0.00031 0.00000 -0.00098 -0.00146 2.00650 A5 1.90458 -0.00128 0.00000 -0.03446 -0.03465 1.86992 A6 1.89176 0.00167 0.00000 0.03788 0.03786 1.92961 A7 1.95580 0.00073 0.00000 -0.00952 -0.01001 1.94579 A8 1.93208 -0.00117 0.00000 0.00355 0.00320 1.93528 A9 1.75389 0.00049 0.00000 0.00578 0.00619 1.76008 A10 2.06077 -0.00196 0.00000 -0.00901 -0.00926 2.05152 A11 1.83919 -0.00120 0.00000 -0.00182 -0.00192 1.83727 A12 1.89467 0.00240 0.00000 0.00560 0.00514 1.89981 A13 1.88076 0.00203 0.00000 0.03744 0.03760 1.91836 A14 1.92899 -0.00086 0.00000 -0.02970 -0.02973 1.89925 A15 1.84576 -0.00029 0.00000 0.00059 0.00088 1.84664 A16 1.91198 0.00006 0.00000 0.00231 0.00231 1.91429 A17 1.94182 0.00104 0.00000 0.00083 0.00083 1.94265 A18 1.95587 -0.00118 0.00000 -0.00269 -0.00269 1.95318 A19 1.89053 -0.00034 0.00000 0.00008 0.00007 1.89061 A20 1.88113 0.00040 0.00000 -0.00080 -0.00080 1.88033 A21 1.88032 0.00002 0.00000 0.00025 0.00025 1.88057 A22 2.11072 -0.00013 0.00000 -0.00001 -0.00001 2.11071 A23 2.08454 0.00009 0.00000 -0.00008 -0.00008 2.08446 A24 2.08792 0.00004 0.00000 0.00009 0.00009 2.08801 A25 2.09397 0.00009 0.00000 0.00020 0.00020 2.09416 A26 2.09099 -0.00006 0.00000 -0.00001 -0.00001 2.09098 A27 2.09823 -0.00002 0.00000 -0.00018 -0.00018 2.09805 A28 2.08722 0.00009 0.00000 -0.00006 -0.00006 2.08716 A29 2.09883 -0.00005 0.00000 -0.00004 -0.00004 2.09879 A30 2.09713 -0.00005 0.00000 0.00010 0.00010 2.09723 A31 2.10015 -0.00022 0.00000 -0.00015 -0.00015 2.09999 A32 2.09435 0.00006 0.00000 0.00014 0.00014 2.09449 A33 2.08868 0.00016 0.00000 0.00001 0.00001 2.08870 A34 2.10516 0.00010 0.00000 0.00018 0.00018 2.10534 A35 2.09265 -0.00014 0.00000 -0.00003 -0.00003 2.09261 A36 2.08508 0.00005 0.00000 -0.00012 -0.00012 2.08496 D1 2.17931 -0.00009 0.00000 0.02026 0.02025 2.19956 D2 -1.88857 -0.00041 0.00000 -0.02253 -0.02219 -1.91076 D3 0.00623 0.00036 0.00000 -0.01386 -0.01417 -0.00795 D4 -0.94275 -0.00010 0.00000 0.02258 0.02256 -0.92019 D5 1.27255 -0.00042 0.00000 -0.02021 -0.01988 1.25268 D6 -3.11583 0.00035 0.00000 -0.01154 -0.01186 -3.12769 D7 -3.11626 0.00009 0.00000 0.00295 0.00295 -3.11331 D8 0.02722 0.00004 0.00000 0.00217 0.00217 0.02940 D9 0.00650 0.00010 0.00000 0.00072 0.00072 0.00722 D10 -3.13320 0.00005 0.00000 -0.00006 -0.00006 -3.13325 D11 3.12020 -0.00008 0.00000 -0.00372 -0.00372 3.11648 D12 -0.04781 -0.00001 0.00000 -0.00227 -0.00227 -0.05008 D13 -0.00200 -0.00009 0.00000 -0.00143 -0.00143 -0.00342 D14 3.11317 -0.00003 0.00000 0.00003 0.00003 3.11320 D15 2.82743 0.00016 0.00000 0.00000 0.00001 2.82744 D16 -1.35531 0.00062 0.00000 0.04146 0.04146 -1.31385 D17 0.61542 0.00077 0.00000 0.04372 0.04381 0.65923 D18 0.63845 0.00155 0.00000 0.05660 0.05655 0.69500 D19 2.73889 0.00201 0.00000 0.09806 0.09801 2.83689 D20 -1.57356 0.00215 0.00000 0.10033 0.10035 -1.47321 D21 -1.30398 0.00122 0.00000 0.05286 0.05282 -1.25115 D22 0.79646 0.00168 0.00000 0.09432 0.09428 0.89074 D23 2.76720 0.00183 0.00000 0.09659 0.09662 2.86382 D24 3.01272 -0.00087 0.00000 0.00515 0.00504 3.01777 D25 -1.18065 -0.00060 0.00000 0.00727 0.00717 -1.17347 D26 0.92574 -0.00066 0.00000 0.00632 0.00622 0.93196 D27 0.93395 0.00040 0.00000 -0.01601 -0.01614 0.91781 D28 3.02376 0.00067 0.00000 -0.01389 -0.01401 3.00975 D29 -1.15304 0.00062 0.00000 -0.01484 -0.01497 -1.16800 D30 -1.07506 0.00006 0.00000 -0.02209 -0.02187 -1.09693 D31 1.01476 0.00033 0.00000 -0.01997 -0.01974 0.99502 D32 3.12114 0.00027 0.00000 -0.02092 -0.02070 3.10045 D33 -0.00537 -0.00005 0.00000 0.00021 0.00021 -0.00516 D34 3.13908 -0.00004 0.00000 -0.00050 -0.00050 3.13858 D35 3.13433 -0.00001 0.00000 0.00099 0.00099 3.13532 D36 -0.00441 0.00001 0.00000 0.00028 0.00028 -0.00413 D37 -0.00037 -0.00000 0.00000 -0.00045 -0.00045 -0.00082 D38 -3.13774 0.00002 0.00000 -0.00036 -0.00036 -3.13809 D39 3.13836 -0.00002 0.00000 0.00026 0.00026 3.13862 D40 0.00099 -0.00000 0.00000 0.00035 0.00035 0.00134 D41 0.00484 0.00001 0.00000 -0.00025 -0.00025 0.00458 D42 -3.13274 0.00001 0.00000 -0.00046 -0.00046 -3.13320 D43 -3.14098 -0.00001 0.00000 -0.00035 -0.00035 -3.14132 D44 0.00463 -0.00001 0.00000 -0.00055 -0.00055 0.00407 D45 -0.00364 0.00004 0.00000 0.00121 0.00121 -0.00244 D46 -3.11893 -0.00002 0.00000 -0.00024 -0.00024 -3.11917 D47 3.13395 0.00004 0.00000 0.00141 0.00141 3.13536 D48 0.01867 -0.00002 0.00000 -0.00004 -0.00004 0.01863 Item Value Threshold Converged? Maximum Force 0.002398 0.000450 NO RMS Force 0.000741 0.000300 NO Maximum Displacement 0.114433 0.001800 NO RMS Displacement 0.024941 0.001200 NO Predicted change in Energy=-6.160905D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113032 0.029495 -0.340592 2 6 0 0.468970 0.309085 1.090386 3 6 0 1.885703 -0.104603 1.496409 4 6 0 2.463276 0.509701 2.770442 5 1 0 3.418948 0.036279 3.006619 6 1 0 2.630748 1.579065 2.653270 7 1 0 1.800569 0.368198 3.628247 8 6 0 -1.034446 -0.712301 -0.626793 9 6 0 -1.378358 -1.019896 -1.939372 10 6 0 -0.578480 -0.582184 -2.987515 11 6 0 0.565279 0.164872 -2.714363 12 6 0 0.908601 0.466581 -1.404158 13 1 0 1.789377 1.066042 -1.208794 14 1 0 1.189812 0.516367 -3.527078 15 1 0 -0.843986 -0.816480 -4.011429 16 1 0 -2.271648 -1.599206 -2.140405 17 1 0 -1.666179 -1.051942 0.186784 18 1 0 1.851895 -1.196620 1.590386 19 1 0 2.565160 0.101674 0.666374 20 35 0 0.149694 2.303467 1.412274 21 1 0 -0.268409 -0.126568 1.759139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500854 0.000000 3 C 2.556349 1.530727 0.000000 4 C 3.928458 2.615357 1.527783 0.000000 5 H 4.704567 3.528278 2.156715 1.092345 0.000000 6 H 4.207526 2.954444 2.174433 1.088722 1.768136 7 H 4.325989 2.866598 2.185297 1.093176 1.765147 8 C 1.396022 2.500439 3.661224 5.026784 5.796100 9 C 2.425193 3.789227 4.826639 6.267389 6.970830 10 C 2.803309 4.303579 5.138663 6.602921 7.231291 11 C 2.420257 3.808700 4.421170 5.814154 6.394498 12 C 1.398265 2.537879 3.113562 4.454902 5.093325 13 H 2.153680 2.757298 2.949206 4.074061 4.635259 14 H 3.398557 4.677986 5.109334 6.424991 6.920168 15 H 3.886721 5.386954 6.188235 7.660973 8.255471 16 H 3.402747 4.646566 5.722222 7.140267 7.845352 17 H 2.147841 2.688448 3.902363 5.115313 5.915591 18 H 2.873269 2.104668 1.096574 2.162834 2.445692 19 H 2.651815 2.148679 1.092324 2.145686 2.491983 20 Br 2.871382 2.045265 2.969783 3.227209 4.286036 21 H 2.139796 1.086624 2.170186 2.981556 3.896065 6 7 8 9 10 6 H 0.000000 7 H 1.762378 0.000000 8 C 5.426124 5.225912 0.000000 9 C 6.627208 6.559783 1.391313 0.000000 10 C 6.840219 7.094463 2.407871 1.389245 0.000000 11 C 5.922634 6.464982 2.772454 2.404581 1.393158 12 C 4.546002 5.111788 2.401976 2.779613 2.412123 13 H 3.985804 4.887134 3.387508 3.862568 3.389284 14 H 6.434464 7.182872 3.855982 3.387685 2.150535 15 H 7.888639 8.170788 3.391591 2.149501 1.083415 16 H 7.557395 7.330141 2.146693 1.083504 2.149127 17 H 5.609754 5.087122 1.084597 2.145788 3.388205 18 H 3.072582 2.569858 3.671704 4.788001 5.219332 19 H 2.476842 3.070558 3.910499 4.857897 4.868371 20 Br 2.867134 3.373602 3.828164 4.961170 5.311813 21 H 3.480483 2.831788 2.573436 3.963459 4.778541 11 12 13 14 15 11 C 0.000000 12 C 1.387637 0.000000 13 H 2.139454 1.083184 0.000000 14 H 1.083557 2.142043 2.456840 0.000000 15 H 2.152083 3.393475 4.281735 2.479397 0.000000 16 H 3.389624 3.863097 4.946046 4.287215 2.480244 17 H 3.857032 3.386222 4.286533 4.940551 4.284441 18 H 4.694668 3.552933 3.599855 5.437013 6.228371 19 H 3.928473 2.676648 2.246797 4.432673 5.860642 20 Br 4.666415 3.447082 3.330132 5.354696 6.335457 21 H 4.559846 3.426897 3.803345 5.521219 5.840097 16 17 18 19 20 16 H 0.000000 17 H 2.466151 0.000000 18 H 5.575346 3.790498 0.000000 19 H 5.845144 4.411924 1.745884 0.000000 20 Br 5.806486 4.007242 3.896129 3.352422 0.000000 21 H 4.624725 2.298343 2.381004 3.045545 2.490019 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6443765 0.5512719 0.4906503 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 745.3182737668 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.06D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.002981 -0.002214 -0.024526 Rot= 0.999975 0.004379 0.000922 0.005412 Ang= 0.80 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83383391 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001405978 -0.004058783 0.001048845 2 6 0.001389884 0.004135423 -0.000578802 3 6 0.001681654 0.003277661 -0.003125181 4 6 -0.001934499 -0.003372779 0.002355148 5 1 0.000060523 0.000024281 -0.000017482 6 1 -0.000044605 0.000088644 -0.000009697 7 1 0.000041358 -0.000002326 -0.000099619 8 6 0.000027930 -0.000016383 0.000160150 9 6 -0.000000643 -0.000039882 -0.000133034 10 6 -0.000042947 -0.000020091 0.000046593 11 6 -0.000010904 0.000005622 0.000055848 12 6 0.000051263 -0.000086531 0.000045949 13 1 -0.000033294 0.000035211 -0.000010456 14 1 -0.000011406 0.000017122 -0.000001959 15 1 -0.000003123 -0.000000360 0.000003225 16 1 -0.000021048 0.000024882 0.000005061 17 1 -0.000002169 0.000014332 -0.000032982 18 1 -0.000054184 -0.000164324 -0.000160527 19 1 0.000086772 0.000102885 0.000240891 20 35 0.000138911 -0.000149417 0.000085126 21 1 0.000086506 0.000184814 0.000122902 ------------------------------------------------------------------- Cartesian Forces: Max 0.004135423 RMS 0.001149578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004003389 RMS 0.000668423 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 28 out of 61 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= -6.16D-04 DEPred=-6.16D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.39D-01 DXNew= 1.3931D+00 7.1664D-01 Trust test= 9.99D-01 RLast= 2.39D-01 DXMaxT set to 8.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00293 0.00321 0.01407 0.01637 0.02062 Eigenvalues --- 0.02148 0.02197 0.02242 0.02302 0.02536 Eigenvalues --- 0.02673 0.02855 0.03416 0.04296 0.05332 Eigenvalues --- 0.05483 0.05786 0.08232 0.09923 0.11653 Eigenvalues --- 0.12377 0.13169 0.14334 0.14931 0.15528 Eigenvalues --- 0.15884 0.15965 0.16019 0.16335 0.18018 Eigenvalues --- 0.20840 0.21914 0.22244 0.22542 0.23294 Eigenvalues --- 0.25877 0.28619 0.31695 0.32555 0.33714 Eigenvalues --- 0.33955 0.34609 0.34720 0.35132 0.35267 Eigenvalues --- 0.35468 0.35574 0.35591 0.35629 0.35897 Eigenvalues --- 0.36798 0.42652 0.42778 0.46286 0.47295 Eigenvalues --- 0.484801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.53753592D-06 EMin= 2.92559088D-03 Quartic linear search produced a step of 0.05057. Iteration 1 RMS(Cart)= 0.00379413 RMS(Int)= 0.00001484 Iteration 2 RMS(Cart)= 0.00001423 RMS(Int)= 0.00000740 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000740 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83620 -0.00002 0.00000 -0.00019 -0.00018 2.83602 R2 2.63810 0.00001 -0.00000 0.00005 0.00005 2.63815 R3 2.64234 -0.00008 0.00000 -0.00027 -0.00026 2.64208 R4 2.89266 -0.00036 -0.00029 -0.00072 -0.00101 2.89164 R5 3.86499 -0.00015 -0.00013 -0.00030 -0.00043 3.86456 R6 2.05342 -0.00006 0.00004 -0.00023 -0.00018 2.05324 R7 2.88709 -0.00016 -0.00004 -0.00038 -0.00042 2.88667 R8 2.07222 0.00015 0.00001 0.00035 0.00036 2.07258 R9 2.06419 -0.00011 0.00003 -0.00023 -0.00021 2.06399 R10 2.06423 0.00004 -0.00002 0.00014 0.00012 2.06435 R11 2.05739 0.00008 -0.00002 0.00009 0.00006 2.05745 R12 2.06580 -0.00010 0.00003 -0.00028 -0.00025 2.06556 R13 2.62920 0.00007 -0.00002 0.00015 0.00013 2.62933 R14 2.04959 -0.00003 0.00000 -0.00010 -0.00009 2.04950 R15 2.62529 -0.00007 0.00001 -0.00011 -0.00010 2.62519 R16 2.04753 0.00000 -0.00000 0.00001 0.00000 2.04753 R17 2.63269 0.00003 -0.00001 0.00003 0.00002 2.63271 R18 2.04736 -0.00000 -0.00000 -0.00001 -0.00001 2.04735 R19 2.62225 -0.00002 0.00001 -0.00003 -0.00002 2.62223 R20 2.04763 0.00000 -0.00000 0.00001 0.00001 2.04763 R21 2.04692 -0.00001 -0.00001 -0.00004 -0.00005 2.04688 A1 2.08218 -0.00013 0.00000 -0.00071 -0.00070 2.08148 A2 2.13182 0.00009 0.00000 0.00042 0.00042 2.13224 A3 2.06898 0.00004 -0.00001 0.00029 0.00028 2.06927 A4 2.00650 0.00014 -0.00007 0.00078 0.00068 2.00718 A5 1.86992 0.00172 -0.00175 0.00188 0.00011 1.87004 A6 1.92961 -0.00148 0.00191 -0.00019 0.00172 1.93133 A7 1.94579 -0.00015 -0.00051 -0.00094 -0.00147 1.94432 A8 1.93528 -0.00018 0.00016 -0.00019 -0.00005 1.93523 A9 1.76008 -0.00003 0.00031 -0.00159 -0.00125 1.75883 A10 2.05152 -0.00048 -0.00047 -0.00158 -0.00206 2.04945 A11 1.83727 0.00012 -0.00010 0.00086 0.00076 1.83803 A12 1.89981 0.00022 0.00026 0.00071 0.00094 1.90075 A13 1.91836 -0.00126 0.00190 0.00133 0.00324 1.92160 A14 1.89925 0.00144 -0.00150 -0.00127 -0.00278 1.89648 A15 1.84664 -0.00007 0.00004 0.00019 0.00025 1.84689 A16 1.91429 0.00003 0.00012 0.00039 0.00051 1.91480 A17 1.94265 -0.00003 0.00004 -0.00078 -0.00074 1.94191 A18 1.95318 -0.00005 -0.00014 0.00020 0.00007 1.95325 A19 1.89061 0.00001 0.00000 0.00006 0.00006 1.89067 A20 1.88033 0.00003 -0.00004 0.00031 0.00027 1.88060 A21 1.88057 0.00001 0.00001 -0.00015 -0.00014 1.88043 A22 2.11071 -0.00000 -0.00000 -0.00006 -0.00006 2.11065 A23 2.08446 0.00002 -0.00000 0.00013 0.00013 2.08459 A24 2.08801 -0.00002 0.00000 -0.00008 -0.00007 2.08794 A25 2.09416 -0.00004 0.00001 -0.00019 -0.00018 2.09398 A26 2.09098 0.00001 -0.00000 0.00002 0.00002 2.09100 A27 2.09805 0.00003 -0.00001 0.00016 0.00015 2.09820 A28 2.08716 0.00001 -0.00000 0.00008 0.00008 2.08724 A29 2.09879 -0.00001 -0.00000 -0.00002 -0.00002 2.09876 A30 2.09723 -0.00000 0.00001 -0.00006 -0.00006 2.09717 A31 2.09999 0.00004 -0.00001 0.00017 0.00016 2.10015 A32 2.09449 -0.00002 0.00001 -0.00008 -0.00007 2.09442 A33 2.08870 -0.00002 0.00000 -0.00009 -0.00009 2.08860 A34 2.10534 -0.00004 0.00001 -0.00030 -0.00029 2.10506 A35 2.09261 0.00003 -0.00000 0.00021 0.00021 2.09282 A36 2.08496 0.00001 -0.00001 0.00004 0.00003 2.08500 D1 2.19956 -0.00088 0.00102 0.00033 0.00135 2.20091 D2 -1.91076 0.00036 -0.00112 0.00110 -0.00000 -1.91076 D3 -0.00795 0.00052 -0.00072 0.00012 -0.00062 -0.00856 D4 -0.92019 -0.00089 0.00114 0.00016 0.00130 -0.91889 D5 1.25268 0.00035 -0.00101 0.00094 -0.00005 1.25263 D6 -3.12769 0.00051 -0.00060 -0.00005 -0.00067 -3.12836 D7 -3.11331 -0.00002 0.00015 -0.00076 -0.00061 -3.11392 D8 0.02940 -0.00000 0.00011 0.00030 0.00041 0.02980 D9 0.00722 -0.00001 0.00004 -0.00060 -0.00056 0.00666 D10 -3.13325 0.00001 -0.00000 0.00046 0.00046 -3.13279 D11 3.11648 0.00003 -0.00019 0.00112 0.00093 3.11741 D12 -0.05008 -0.00002 -0.00011 -0.00098 -0.00110 -0.05118 D13 -0.00342 0.00002 -0.00007 0.00097 0.00089 -0.00253 D14 3.11320 -0.00003 0.00000 -0.00114 -0.00114 3.11207 D15 2.82744 0.00400 0.00000 0.00000 -0.00000 2.82744 D16 -1.31385 0.00213 0.00210 0.00138 0.00348 -1.31037 D17 0.65923 0.00221 0.00222 0.00234 0.00456 0.66379 D18 0.69500 0.00172 0.00286 -0.00235 0.00050 0.69550 D19 2.83689 -0.00015 0.00496 -0.00097 0.00398 2.84088 D20 -1.47321 -0.00008 0.00507 -0.00002 0.00506 -1.46815 D21 -1.25115 0.00193 0.00267 0.00021 0.00288 -1.24828 D22 0.89074 0.00006 0.00477 0.00159 0.00636 0.89710 D23 2.86382 0.00014 0.00489 0.00255 0.00744 2.87126 D24 3.01777 -0.00077 0.00026 0.00856 0.00881 3.02657 D25 -1.17347 -0.00076 0.00036 0.00839 0.00875 -1.16472 D26 0.93196 -0.00079 0.00031 0.00779 0.00809 0.94005 D27 0.91781 0.00045 -0.00082 0.00746 0.00664 0.92444 D28 3.00975 0.00045 -0.00071 0.00729 0.00658 3.01633 D29 -1.16800 0.00042 -0.00076 0.00669 0.00592 -1.16208 D30 -1.09693 0.00041 -0.00111 0.00721 0.00612 -1.09081 D31 0.99502 0.00042 -0.00100 0.00705 0.00606 1.00108 D32 3.10045 0.00039 -0.00105 0.00644 0.00541 3.10585 D33 -0.00516 0.00000 0.00001 0.00008 0.00009 -0.00507 D34 3.13858 0.00002 -0.00003 0.00115 0.00112 3.13970 D35 3.13532 -0.00002 0.00005 -0.00099 -0.00094 3.13438 D36 -0.00413 0.00000 0.00001 0.00008 0.00010 -0.00403 D37 -0.00082 0.00000 -0.00002 0.00010 0.00008 -0.00074 D38 -3.13809 0.00001 -0.00002 0.00065 0.00063 -3.13746 D39 3.13862 -0.00002 0.00001 -0.00098 -0.00096 3.13765 D40 0.00134 -0.00001 0.00002 -0.00043 -0.00041 0.00094 D41 0.00458 0.00000 -0.00001 0.00027 0.00026 0.00484 D42 -3.13320 0.00002 -0.00002 0.00088 0.00086 -3.13234 D43 -3.14132 -0.00001 -0.00002 -0.00028 -0.00030 3.14156 D44 0.00407 0.00001 -0.00003 0.00033 0.00031 0.00438 D45 -0.00244 -0.00001 0.00006 -0.00081 -0.00075 -0.00319 D46 -3.11917 0.00003 -0.00001 0.00128 0.00127 -3.11790 D47 3.13536 -0.00003 0.00007 -0.00142 -0.00135 3.13401 D48 0.01863 0.00002 -0.00000 0.00067 0.00066 0.01929 Item Value Threshold Converged? Maximum Force 0.000536 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.022801 0.001800 NO RMS Displacement 0.003796 0.001200 NO Predicted change in Energy=-4.734439D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114530 0.028485 -0.341120 2 6 0 0.470580 0.307611 1.089821 3 6 0 1.886622 -0.105865 1.496450 4 6 0 2.460708 0.509941 2.771067 5 1 0 3.420819 0.044357 3.005109 6 1 0 2.618682 1.580976 2.655660 7 1 0 1.800261 0.361254 3.629235 8 6 0 -1.034143 -0.711807 -0.626545 9 6 0 -1.379374 -1.018812 -1.938989 10 6 0 -0.579473 -0.582006 -2.987422 11 6 0 0.565527 0.163367 -2.714822 12 6 0 0.910420 0.464179 -1.404835 13 1 0 1.791510 1.063333 -1.210079 14 1 0 1.189586 0.514778 -3.527942 15 1 0 -0.846165 -0.815252 -4.011264 16 1 0 -2.274110 -1.596051 -2.139561 17 1 0 -1.666285 -1.049930 0.187280 18 1 0 1.854558 -1.198412 1.587029 19 1 0 2.568001 0.104438 0.669148 20 35 0 0.154149 2.302204 1.411760 21 1 0 -0.266844 -0.125760 1.759849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500758 0.000000 3 C 2.556370 1.530191 0.000000 4 C 3.927093 2.613070 1.527560 0.000000 5 H 4.704152 3.527257 2.156937 1.092409 0.000000 6 H 4.202582 2.947482 2.173732 1.088756 1.768258 7 H 4.326216 2.866976 2.185047 1.093046 1.765266 8 C 1.396047 2.499863 3.661303 5.024979 5.797187 9 C 2.425234 3.788854 4.827260 6.266413 6.972537 10 C 2.803079 4.303248 5.139402 6.602669 7.232226 11 C 2.419928 3.808559 4.421831 5.814361 6.394096 12 C 1.398127 2.537968 3.113740 4.454620 5.091754 13 H 2.153663 2.757809 2.949809 4.074750 4.632577 14 H 3.398243 4.677993 5.110340 6.425985 6.919570 15 H 3.886487 5.386622 6.189206 7.661041 8.256850 16 H 3.402808 4.646090 5.723016 7.139185 7.847979 17 H 2.147903 2.687692 3.902349 5.112848 5.917453 18 H 2.872409 2.104927 1.096763 2.165140 2.451244 19 H 2.654418 2.148818 1.092215 2.143363 2.487493 20 Br 2.871230 2.045037 2.967732 3.221822 4.278758 21 H 2.140866 1.086527 2.169606 2.977619 3.895956 6 7 8 9 10 6 H 0.000000 7 H 1.762209 0.000000 8 C 5.419673 5.224650 0.000000 9 C 6.622246 6.558946 1.391382 0.000000 10 C 6.837475 7.094577 2.407761 1.389192 0.000000 11 C 5.921751 6.466125 2.772322 2.404600 1.393168 12 C 4.544559 5.113147 2.402083 2.779881 2.412232 13 H 3.986992 4.889984 3.387617 3.862789 3.389343 14 H 6.435529 7.184822 3.855850 3.387657 2.150503 15 H 7.886377 8.170983 3.391512 2.149435 1.083411 16 H 7.551626 7.328748 2.146770 1.083507 2.149174 17 H 5.601384 5.084824 1.084547 2.145764 3.388045 18 H 3.074224 2.570235 3.671688 4.787836 5.218244 19 H 2.475674 3.068793 3.914143 4.862699 4.873224 20 Br 2.853310 3.375524 3.827661 4.960681 5.311278 21 H 3.470113 2.829260 2.574311 3.964425 4.779381 11 12 13 14 15 11 C 0.000000 12 C 1.387625 0.000000 13 H 2.139444 1.083160 0.000000 14 H 1.083561 2.141979 2.456769 0.000000 15 H 2.152053 3.393524 4.281711 2.479286 0.000000 16 H 3.389692 3.863366 4.946263 4.287235 2.480312 17 H 3.856847 3.386261 4.286588 4.940362 4.284325 18 H 4.692757 3.550614 3.597677 5.435084 6.227488 19 H 3.932509 2.679253 2.248091 4.436663 5.865886 20 Br 4.666105 3.447244 3.330134 5.354221 6.334694 21 H 4.560604 3.427711 3.804107 5.521975 5.840955 16 17 18 19 20 16 H 0.000000 17 H 2.466148 0.000000 18 H 5.575974 3.791791 0.000000 19 H 5.850346 4.415194 1.746117 0.000000 20 Br 5.805576 4.006262 3.895693 3.347885 0.000000 21 H 4.625610 2.299021 2.383442 3.046139 2.488656 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6471648 0.5512228 0.4908546 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 745.4886523598 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.06D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.001640 -0.000767 -0.000104 Rot= 1.000000 0.000096 -0.000027 0.000491 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83383819 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001564567 -0.004243874 0.001260217 2 6 0.001436308 0.004318386 -0.000598306 3 6 0.001918430 0.003448231 -0.003163122 4 6 -0.001754288 -0.003594831 0.002542843 5 1 0.000001440 -0.000002967 -0.000000966 6 1 0.000013747 -0.000004886 -0.000006064 7 1 0.000004309 -0.000004719 0.000010500 8 6 -0.000002344 0.000014796 0.000005247 9 6 -0.000006651 0.000002402 -0.000035138 10 6 -0.000026446 -0.000002749 0.000005208 11 6 0.000012275 -0.000000823 0.000011409 12 6 -0.000016082 0.000027176 -0.000008240 13 1 0.000005081 -0.000006328 0.000005066 14 1 0.000000793 -0.000009141 -0.000002821 15 1 0.000002855 -0.000005150 -0.000001993 16 1 0.000001551 -0.000002294 0.000000365 17 1 0.000006086 -0.000005773 -0.000002642 18 1 0.000014732 -0.000001312 0.000018106 19 1 -0.000013632 0.000007160 -0.000020130 20 35 -0.000041519 0.000061529 -0.000028698 21 1 0.000007921 0.000005168 0.000009159 ------------------------------------------------------------------- Cartesian Forces: Max 0.004318386 RMS 0.001202975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004224643 RMS 0.000697521 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 28 out of 61 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= -4.28D-06 DEPred=-4.73D-06 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 1.3931D+00 7.8095D-02 Trust test= 9.03D-01 RLast= 2.60D-02 DXMaxT set to 8.28D-01 ITU= 1 1 0 Eigenvalues --- 0.00294 0.00321 0.01325 0.01643 0.02061 Eigenvalues --- 0.02150 0.02197 0.02245 0.02302 0.02551 Eigenvalues --- 0.02676 0.02856 0.03437 0.04293 0.05354 Eigenvalues --- 0.05490 0.05797 0.08225 0.09975 0.11999 Eigenvalues --- 0.12358 0.13229 0.14343 0.14924 0.15527 Eigenvalues --- 0.15893 0.15967 0.16019 0.16466 0.18066 Eigenvalues --- 0.20872 0.21928 0.22231 0.22563 0.23294 Eigenvalues --- 0.26019 0.28610 0.31697 0.32775 0.33861 Eigenvalues --- 0.34313 0.34623 0.34722 0.35118 0.35265 Eigenvalues --- 0.35462 0.35574 0.35594 0.35634 0.35960 Eigenvalues --- 0.38218 0.42644 0.42785 0.46286 0.47303 Eigenvalues --- 0.484101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.71387184D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96618 0.03382 Iteration 1 RMS(Cart)= 0.00030854 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83602 -0.00001 0.00001 -0.00007 -0.00006 2.83596 R2 2.63815 0.00001 -0.00000 0.00002 0.00001 2.63816 R3 2.64208 0.00000 0.00001 0.00002 0.00003 2.64211 R4 2.89164 0.00005 0.00003 -0.00006 -0.00002 2.89162 R5 3.86456 0.00006 0.00001 0.00062 0.00064 3.86520 R6 2.05324 -0.00000 0.00001 -0.00002 -0.00001 2.05323 R7 2.88667 0.00002 0.00001 0.00003 0.00005 2.88672 R8 2.07258 0.00000 -0.00001 0.00002 0.00001 2.07259 R9 2.06399 0.00001 0.00001 0.00002 0.00003 2.06401 R10 2.06435 0.00000 -0.00000 0.00001 0.00000 2.06436 R11 2.05745 -0.00000 -0.00000 0.00001 0.00001 2.05746 R12 2.06556 0.00001 0.00001 0.00001 0.00002 2.06558 R13 2.62933 0.00003 -0.00000 0.00007 0.00007 2.62940 R14 2.04950 -0.00000 0.00000 -0.00001 -0.00001 2.04949 R15 2.62519 -0.00002 0.00000 -0.00006 -0.00006 2.62513 R16 2.04753 -0.00000 -0.00000 -0.00000 -0.00000 2.04753 R17 2.63271 0.00001 -0.00000 0.00005 0.00004 2.63275 R18 2.04735 0.00000 0.00000 0.00001 0.00001 2.04736 R19 2.62223 0.00000 0.00000 -0.00002 -0.00001 2.62222 R20 2.04763 -0.00000 -0.00000 -0.00000 -0.00000 2.04763 R21 2.04688 0.00000 0.00000 -0.00000 0.00000 2.04688 A1 2.08148 0.00002 0.00002 0.00007 0.00009 2.08157 A2 2.13224 -0.00001 -0.00001 -0.00001 -0.00003 2.13221 A3 2.06927 -0.00001 -0.00001 -0.00005 -0.00006 2.06921 A4 2.00718 0.00000 -0.00002 -0.00001 -0.00003 2.00715 A5 1.87004 0.00152 -0.00000 -0.00042 -0.00042 1.86961 A6 1.93133 -0.00155 -0.00006 0.00032 0.00027 1.93160 A7 1.94432 0.00024 0.00005 0.00015 0.00020 1.94452 A8 1.93523 -0.00014 0.00000 0.00006 0.00006 1.93529 A9 1.75883 -0.00003 0.00004 -0.00013 -0.00009 1.75874 A10 2.04945 0.00017 0.00007 0.00022 0.00029 2.04974 A11 1.83803 0.00002 -0.00003 0.00012 0.00009 1.83812 A12 1.90075 -0.00013 -0.00003 -0.00024 -0.00027 1.90048 A13 1.92160 -0.00168 -0.00011 -0.00012 -0.00023 1.92137 A14 1.89648 0.00153 0.00009 -0.00002 0.00007 1.89655 A15 1.84689 0.00002 -0.00001 0.00003 0.00002 1.84691 A16 1.91480 -0.00001 -0.00002 -0.00008 -0.00010 1.91470 A17 1.94191 -0.00000 0.00003 -0.00002 0.00000 1.94191 A18 1.95325 0.00001 -0.00000 0.00009 0.00009 1.95334 A19 1.89067 -0.00000 -0.00000 -0.00005 -0.00005 1.89062 A20 1.88060 -0.00000 -0.00001 -0.00003 -0.00004 1.88055 A21 1.88043 0.00000 0.00000 0.00010 0.00010 1.88053 A22 2.11065 0.00001 0.00000 0.00005 0.00005 2.11071 A23 2.08459 -0.00000 -0.00000 -0.00001 -0.00001 2.08458 A24 2.08794 -0.00001 0.00000 -0.00004 -0.00004 2.08790 A25 2.09398 -0.00000 0.00001 -0.00002 -0.00002 2.09397 A26 2.09100 0.00000 -0.00000 0.00001 0.00001 2.09101 A27 2.09820 0.00000 -0.00001 0.00001 0.00001 2.09821 A28 2.08724 -0.00000 -0.00000 -0.00002 -0.00002 2.08721 A29 2.09876 0.00000 0.00000 0.00002 0.00002 2.09878 A30 2.09717 0.00000 0.00000 0.00001 0.00001 2.09718 A31 2.10015 0.00001 -0.00001 0.00004 0.00004 2.10019 A32 2.09442 -0.00001 0.00000 -0.00006 -0.00006 2.09436 A33 2.08860 0.00000 0.00000 0.00002 0.00002 2.08862 A34 2.10506 0.00000 0.00001 0.00000 0.00001 2.10506 A35 2.09282 -0.00001 -0.00001 -0.00004 -0.00004 2.09278 A36 2.08500 0.00000 -0.00000 0.00004 0.00004 2.08504 D1 2.20091 -0.00101 -0.00005 0.00017 0.00013 2.20104 D2 -1.91076 0.00049 0.00000 0.00004 0.00004 -1.91072 D3 -0.00856 0.00052 0.00002 -0.00018 -0.00016 -0.00872 D4 -0.91889 -0.00101 -0.00004 -0.00005 -0.00009 -0.91898 D5 1.25263 0.00049 0.00000 -0.00018 -0.00018 1.25245 D6 -3.12836 0.00052 0.00002 -0.00040 -0.00037 -3.12873 D7 -3.11392 -0.00000 0.00002 -0.00018 -0.00016 -3.11409 D8 0.02980 -0.00001 -0.00001 -0.00035 -0.00036 0.02944 D9 0.00666 0.00000 0.00002 0.00003 0.00005 0.00671 D10 -3.13279 -0.00000 -0.00002 -0.00014 -0.00015 -3.13295 D11 3.11741 -0.00000 -0.00003 0.00000 -0.00003 3.11738 D12 -0.05118 0.00001 0.00004 0.00032 0.00036 -0.05082 D13 -0.00253 -0.00001 -0.00003 -0.00022 -0.00025 -0.00278 D14 3.11207 0.00000 0.00004 0.00010 0.00014 3.11221 D15 2.82744 0.00422 0.00000 0.00000 0.00000 2.82744 D16 -1.31037 0.00216 -0.00012 0.00008 -0.00004 -1.31041 D17 0.66379 0.00213 -0.00015 0.00006 -0.00009 0.66370 D18 0.69550 0.00199 -0.00002 0.00045 0.00043 0.69593 D19 2.84088 -0.00007 -0.00013 0.00053 0.00040 2.84127 D20 -1.46815 -0.00010 -0.00017 0.00051 0.00034 -1.46781 D21 -1.24828 0.00197 -0.00010 0.00049 0.00039 -1.24788 D22 0.89710 -0.00009 -0.00022 0.00057 0.00036 0.89746 D23 2.87126 -0.00012 -0.00025 0.00055 0.00030 2.87156 D24 3.02657 -0.00082 -0.00030 -0.00004 -0.00034 3.02623 D25 -1.16472 -0.00083 -0.00030 -0.00018 -0.00047 -1.16520 D26 0.94005 -0.00082 -0.00027 -0.00001 -0.00028 0.93977 D27 0.92444 0.00039 -0.00022 -0.00026 -0.00049 0.92395 D28 3.01633 0.00039 -0.00022 -0.00040 -0.00062 3.01571 D29 -1.16208 0.00040 -0.00020 -0.00023 -0.00043 -1.16251 D30 -1.09081 0.00043 -0.00021 -0.00022 -0.00042 -1.09123 D31 1.00108 0.00042 -0.00021 -0.00035 -0.00056 1.00052 D32 3.10585 0.00043 -0.00018 -0.00018 -0.00036 3.10549 D33 -0.00507 0.00000 -0.00000 0.00008 0.00008 -0.00499 D34 3.13970 -0.00000 -0.00004 -0.00011 -0.00015 3.13955 D35 3.13438 0.00001 0.00003 0.00025 0.00028 3.13466 D36 -0.00403 0.00000 -0.00000 0.00005 0.00005 -0.00398 D37 -0.00074 -0.00000 -0.00000 -0.00001 -0.00001 -0.00075 D38 -3.13746 -0.00001 -0.00002 -0.00024 -0.00026 -3.13772 D39 3.13765 0.00000 0.00003 0.00019 0.00022 3.13787 D40 0.00094 -0.00000 0.00001 -0.00004 -0.00003 0.00091 D41 0.00484 -0.00000 -0.00001 -0.00018 -0.00019 0.00465 D42 -3.13234 -0.00001 -0.00003 -0.00019 -0.00022 -3.13256 D43 3.14156 0.00000 0.00001 0.00005 0.00006 -3.14157 D44 0.00438 0.00000 -0.00001 0.00004 0.00003 0.00441 D45 -0.00319 0.00001 0.00003 0.00030 0.00032 -0.00286 D46 -3.11790 -0.00000 -0.00004 -0.00002 -0.00006 -3.11797 D47 3.13401 0.00001 0.00005 0.00031 0.00035 3.13436 D48 0.01929 -0.00000 -0.00002 -0.00001 -0.00004 0.01926 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001405 0.001800 YES RMS Displacement 0.000309 0.001200 YES Predicted change in Energy=-1.204923D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5008 -DE/DX = 0.0 ! ! R2 R(1,8) 1.396 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3981 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5302 -DE/DX = 0.0 ! ! R5 R(2,20) 2.045 -DE/DX = 0.0001 ! ! R6 R(2,21) 1.0865 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5276 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0968 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0922 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0924 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0888 -DE/DX = 0.0 ! ! R12 R(4,7) 1.093 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3914 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3892 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3932 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3876 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0832 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.2601 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.1682 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.5603 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.0031 -DE/DX = 0.0 ! ! A5 A(1,2,20) 107.1452 -DE/DX = 0.0015 ! ! A6 A(1,2,21) 110.6573 -DE/DX = -0.0015 ! ! A7 A(3,2,20) 111.4016 -DE/DX = 0.0002 ! ! A8 A(3,2,21) 110.8805 -DE/DX = -0.0001 ! ! A9 A(20,2,21) 100.7734 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.425 -DE/DX = 0.0002 ! ! A11 A(2,3,18) 105.3115 -DE/DX = 0.0 ! ! A12 A(2,3,19) 108.905 -DE/DX = -0.0001 ! ! A13 A(4,3,18) 110.0997 -DE/DX = -0.0017 ! ! A14 A(4,3,19) 108.6601 -DE/DX = 0.0015 ! ! A15 A(18,3,19) 105.8192 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.71 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.2632 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.9128 -DE/DX = 0.0 ! ! A19 A(5,4,6) 108.3275 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.7502 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.7406 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.9314 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.4382 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.6302 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.9764 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.8053 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.2181 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.5898 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2503 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1593 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.33 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0014 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.6682 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6108 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.9099 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.4615 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 126.1026 -DE/DX = -0.001 ! ! D2 D(8,1,2,20) -109.4786 -DE/DX = 0.0005 ! ! D3 D(8,1,2,21) -0.4906 -DE/DX = 0.0005 ! ! D4 D(12,1,2,3) -52.6486 -DE/DX = -0.001 ! ! D5 D(12,1,2,20) 71.7702 -DE/DX = 0.0005 ! ! D6 D(12,1,2,21) -179.2417 -DE/DX = 0.0005 ! ! D7 D(2,1,8,9) -178.4148 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.7076 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.3817 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.4959 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 178.6146 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -2.9321 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.145 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 178.3083 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 162.0002 -DE/DX = 0.0042 ! ! D16 D(1,2,3,18) -75.0787 -DE/DX = 0.0022 ! ! D17 D(1,2,3,19) 38.0322 -DE/DX = 0.0021 ! ! D18 D(20,2,3,4) 39.8492 -DE/DX = 0.002 ! ! D19 D(20,2,3,18) 162.7703 -DE/DX = -0.0001 ! ! D20 D(20,2,3,19) -84.1187 -DE/DX = -0.0001 ! ! D21 D(21,2,3,4) -71.5209 -DE/DX = 0.002 ! ! D22 D(21,2,3,18) 51.4002 -DE/DX = -0.0001 ! ! D23 D(21,2,3,19) 164.5112 -DE/DX = -0.0001 ! ! D24 D(2,3,4,5) 173.4099 -DE/DX = -0.0008 ! ! D25 D(2,3,4,6) -66.7338 -DE/DX = -0.0008 ! ! D26 D(2,3,4,7) 53.861 -DE/DX = -0.0008 ! ! D27 D(18,3,4,5) 52.9667 -DE/DX = 0.0004 ! ! D28 D(18,3,4,6) 172.8229 -DE/DX = 0.0004 ! ! D29 D(18,3,4,7) -66.5823 -DE/DX = 0.0004 ! ! D30 D(19,3,4,5) -62.4988 -DE/DX = 0.0004 ! ! D31 D(19,3,4,6) 57.3575 -DE/DX = 0.0004 ! ! D32 D(19,3,4,7) 177.9522 -DE/DX = 0.0004 ! ! D33 D(1,8,9,10) -0.2906 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.8917 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.5868 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.2309 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.0426 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.7633 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.7744 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) 0.0537 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.2772 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.47 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) -180.0018 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.251 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) -0.1825 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.6427 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.5656 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 1.1054 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01753240 RMS(Int)= 0.00824205 Iteration 2 RMS(Cart)= 0.00022669 RMS(Int)= 0.00824107 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00824107 Iteration 1 RMS(Cart)= 0.01138052 RMS(Int)= 0.00535950 Iteration 2 RMS(Cart)= 0.00739398 RMS(Int)= 0.00593764 Iteration 3 RMS(Cart)= 0.00480559 RMS(Int)= 0.00682009 Iteration 4 RMS(Cart)= 0.00312410 RMS(Int)= 0.00753663 Iteration 5 RMS(Cart)= 0.00203132 RMS(Int)= 0.00804646 Iteration 6 RMS(Cart)= 0.00132095 RMS(Int)= 0.00839305 Iteration 7 RMS(Cart)= 0.00085907 RMS(Int)= 0.00862402 Iteration 8 RMS(Cart)= 0.00055872 RMS(Int)= 0.00877639 Iteration 9 RMS(Cart)= 0.00036339 RMS(Int)= 0.00887636 Iteration 10 RMS(Cart)= 0.00023635 RMS(Int)= 0.00894173 Iteration 11 RMS(Cart)= 0.00015373 RMS(Int)= 0.00898439 Iteration 12 RMS(Cart)= 0.00009999 RMS(Int)= 0.00901220 Iteration 13 RMS(Cart)= 0.00006504 RMS(Int)= 0.00903032 Iteration 14 RMS(Cart)= 0.00004230 RMS(Int)= 0.00904211 Iteration 15 RMS(Cart)= 0.00002751 RMS(Int)= 0.00904979 Iteration 16 RMS(Cart)= 0.00001790 RMS(Int)= 0.00905478 Iteration 17 RMS(Cart)= 0.00001164 RMS(Int)= 0.00905803 Iteration 18 RMS(Cart)= 0.00000757 RMS(Int)= 0.00906014 Iteration 19 RMS(Cart)= 0.00000492 RMS(Int)= 0.00906152 Iteration 20 RMS(Cart)= 0.00000320 RMS(Int)= 0.00906241 Iteration 21 RMS(Cart)= 0.00000208 RMS(Int)= 0.00906299 Iteration 22 RMS(Cart)= 0.00000136 RMS(Int)= 0.00906337 Iteration 23 RMS(Cart)= 0.00000088 RMS(Int)= 0.00906362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125682 0.054907 -0.356829 2 6 0 0.492973 0.363975 1.065087 3 6 0 1.904703 -0.059994 1.475854 4 6 0 2.441403 0.468768 2.805122 5 1 0 3.391805 -0.016933 3.038003 6 1 0 2.607568 1.544230 2.764212 7 1 0 1.753948 0.268891 3.631334 8 6 0 -1.019303 -0.700225 -0.617270 9 6 0 -1.374485 -1.034663 -1.920393 10 6 0 -0.588392 -0.610951 -2.984512 11 6 0 0.552817 0.148932 -2.736962 12 6 0 0.907548 0.477317 -1.436233 13 1 0 1.785382 1.087287 -1.261227 14 1 0 1.166162 0.490033 -3.562549 15 1 0 -0.862735 -0.865756 -4.001197 16 1 0 -2.266063 -1.623171 -2.101441 17 1 0 -1.640617 -1.028516 0.208839 18 1 0 1.872380 -1.154483 1.539231 19 1 0 2.592530 0.171157 0.659473 20 35 0 0.165034 2.348964 1.433942 21 1 0 -0.248780 -0.088743 1.717345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500757 0.000000 3 C 2.556725 1.530183 0.000000 4 C 3.941038 2.614399 1.527936 0.000000 5 H 4.711434 3.527140 2.157229 1.092430 0.000000 6 H 4.256611 2.958300 2.174263 1.088992 1.768395 7 H 4.313060 2.860895 2.185631 1.093238 1.765308 8 C 1.396082 2.499965 3.652516 5.005577 5.769383 9 C 2.425366 3.789021 4.820534 6.257140 6.952625 10 C 2.803210 4.303380 5.139449 6.623089 7.243308 11 C 2.419983 3.808596 4.429342 5.863766 6.437204 12 C 1.398162 2.537976 3.124624 4.510197 5.141460 13 H 2.153682 2.757760 2.970203 4.165108 4.720517 14 H 3.398319 4.678043 5.121863 6.494145 6.984110 15 H 3.886645 5.386782 6.189189 7.682725 8.268733 16 H 3.402950 4.646282 5.712780 7.114128 7.810593 17 H 2.147930 2.687825 3.887500 5.064132 5.861122 18 H 2.847565 2.105538 1.096799 2.135699 2.418468 19 H 2.670528 2.147054 1.092253 2.171457 2.516272 20 Br 2.910517 2.045429 2.971748 3.255323 4.310747 21 H 2.112595 1.086551 2.167172 2.954854 3.873391 6 7 8 9 10 6 H 0.000000 7 H 1.762685 0.000000 8 C 5.442995 5.165340 0.000000 9 C 6.667305 6.504461 1.391450 0.000000 10 C 6.921473 7.073195 2.407797 1.389181 0.000000 11 C 6.035874 6.481690 2.772314 2.404616 1.393219 12 C 4.655331 5.141991 2.402095 2.779959 2.412329 13 H 4.133878 4.960636 3.387644 3.862892 3.389472 14 H 6.573955 7.221242 3.855857 3.387663 2.150523 15 H 7.976327 8.148005 3.391589 2.149457 1.083439 16 H 7.580191 7.252938 2.146860 1.083527 2.149182 17 H 5.585341 4.991974 1.084557 2.145809 3.388072 18 H 3.053544 2.533162 3.635750 4.746103 5.178328 19 H 2.513062 3.089455 3.928704 4.883331 4.899855 20 Br 2.895374 3.417585 3.861047 5.007057 5.371358 21 H 3.452717 2.793238 2.533386 3.923661 4.742941 11 12 13 14 15 11 C 0.000000 12 C 1.387648 0.000000 13 H 2.139514 1.083182 0.000000 14 H 1.083575 2.142022 2.456873 0.000000 15 H 2.152131 3.393639 4.281861 2.479314 0.000000 16 H 3.389738 3.863465 4.946388 4.287264 2.480339 17 H 3.856849 3.386287 4.286629 4.940381 4.284391 18 H 4.661112 3.528039 3.588268 5.406601 6.185513 19 H 3.961905 2.706452 2.275933 4.467849 5.893716 20 Br 4.731486 3.506037 3.388407 5.424279 6.397771 21 H 4.532097 3.406255 3.793778 5.496755 5.803655 16 17 18 19 20 16 H 0.000000 17 H 2.466211 0.000000 18 H 5.531807 3.758585 0.000000 19 H 5.869258 4.422875 1.746400 0.000000 20 Br 5.846968 4.021023 3.898751 3.351923 0.000000 21 H 4.583343 2.257426 2.380515 3.042973 2.488770 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6372349 0.5431830 0.4830146 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 742.4764169700 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.09D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.005249 0.035537 0.014621 Rot= 0.999998 0.001570 -0.000505 0.001395 Ang= 0.25 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83443598 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000346719 0.000163337 -0.000059421 2 6 -0.001626200 -0.001014986 0.001760671 3 6 -0.000460190 -0.000291270 -0.000757959 4 6 -0.000511589 0.000316009 -0.000273813 5 1 -0.000034307 0.000139861 -0.000076977 6 1 0.000188056 0.000332184 0.000581477 7 1 -0.000261396 -0.000230948 -0.000667166 8 6 -0.000080140 0.000101220 -0.000014372 9 6 0.000081729 -0.000102631 0.000225880 10 6 0.000211982 0.000133548 0.000022711 11 6 0.000074468 -0.000077932 -0.000313743 12 6 -0.000298215 0.000169501 0.000017404 13 1 0.000075157 0.000052010 0.000107465 14 1 -0.000019743 -0.000028695 -0.000036252 15 1 -0.000001606 0.000019831 0.000015823 16 1 0.000017093 0.000013521 0.000026793 17 1 -0.000056709 0.000023374 -0.000004504 18 1 -0.001042881 -0.000580765 -0.002881965 19 1 0.001563947 0.001441710 0.002007309 20 35 0.000912327 -0.001811313 -0.002321795 21 1 0.000921497 0.001232434 0.002642432 ------------------------------------------------------------------- Cartesian Forces: Max 0.002881965 RMS 0.000862382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002361850 RMS 0.000725272 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 29 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00294 0.00321 0.01322 0.01643 0.02061 Eigenvalues --- 0.02150 0.02197 0.02245 0.02302 0.02551 Eigenvalues --- 0.02675 0.02856 0.03441 0.04317 0.05352 Eigenvalues --- 0.05468 0.05763 0.08221 0.09913 0.11999 Eigenvalues --- 0.12406 0.13246 0.14328 0.14893 0.15525 Eigenvalues --- 0.15892 0.15967 0.16019 0.16460 0.18112 Eigenvalues --- 0.20863 0.21929 0.22232 0.22577 0.23306 Eigenvalues --- 0.26027 0.28614 0.31698 0.32820 0.33859 Eigenvalues --- 0.34302 0.34622 0.34721 0.35132 0.35266 Eigenvalues --- 0.35462 0.35574 0.35595 0.35633 0.35969 Eigenvalues --- 0.38188 0.42645 0.42793 0.46287 0.47305 Eigenvalues --- 0.484111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.14724315D-03 EMin= 2.94419358D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02618120 RMS(Int)= 0.00058808 Iteration 2 RMS(Cart)= 0.00060517 RMS(Int)= 0.00013480 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00013480 Iteration 1 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000147 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83602 -0.00017 0.00000 -0.00051 -0.00051 2.83551 R2 2.63821 -0.00013 0.00000 0.00006 0.00006 2.63827 R3 2.64214 0.00005 0.00000 -0.00014 -0.00014 2.64201 R4 2.89163 -0.00138 0.00000 -0.00625 -0.00625 2.88538 R5 3.86530 -0.00232 0.00000 -0.00122 -0.00122 3.86408 R6 2.05328 0.00044 0.00000 0.00055 0.00055 2.05383 R7 2.88738 -0.00040 0.00000 -0.00118 -0.00118 2.88621 R8 2.07265 0.00044 0.00000 0.00093 0.00093 2.07358 R9 2.06406 -0.00021 0.00000 0.00022 0.00022 2.06428 R10 2.06439 -0.00011 0.00000 -0.00019 -0.00019 2.06420 R11 2.05790 0.00034 0.00000 -0.00008 -0.00008 2.05781 R12 2.06592 -0.00030 0.00000 0.00017 0.00017 2.06610 R13 2.62946 -0.00015 0.00000 0.00034 0.00034 2.62980 R14 2.04952 0.00002 0.00000 -0.00012 -0.00012 2.04940 R15 2.62517 0.00020 0.00000 -0.00031 -0.00031 2.62486 R16 2.04757 -0.00003 0.00000 -0.00004 -0.00004 2.04753 R17 2.63280 -0.00016 0.00000 0.00007 0.00007 2.63288 R18 2.04740 -0.00002 0.00000 -0.00001 -0.00001 2.04739 R19 2.62227 0.00012 0.00000 0.00006 0.00006 2.62233 R20 2.04766 0.00001 0.00000 -0.00004 -0.00004 2.04762 R21 2.04692 0.00011 0.00000 -0.00012 -0.00012 2.04680 A1 2.08158 0.00014 0.00000 -0.00002 -0.00002 2.08156 A2 2.13221 -0.00022 0.00000 0.00013 0.00013 2.13234 A3 2.06920 0.00008 0.00000 -0.00012 -0.00012 2.06908 A4 2.00763 -0.00020 0.00000 -0.00032 -0.00078 2.00685 A5 1.90866 -0.00138 0.00000 -0.03418 -0.03433 1.87434 A6 1.89218 0.00176 0.00000 0.03943 0.03941 1.93159 A7 1.94807 0.00066 0.00000 -0.00912 -0.00957 1.93850 A8 1.93182 -0.00120 0.00000 0.00175 0.00137 1.93319 A9 1.75854 0.00048 0.00000 0.00421 0.00461 1.76315 A10 2.05073 -0.00190 0.00000 -0.00937 -0.00963 2.04110 A11 1.83880 -0.00118 0.00000 -0.00104 -0.00114 1.83767 A12 1.89833 0.00236 0.00000 0.00562 0.00512 1.90345 A13 1.88117 0.00213 0.00000 0.03775 0.03792 1.91909 A14 1.93458 -0.00100 0.00000 -0.03060 -0.03064 1.90393 A15 1.84723 -0.00030 0.00000 0.00105 0.00135 1.84859 A16 1.91472 0.00005 0.00000 0.00219 0.00219 1.91692 A17 1.94194 0.00108 0.00000 0.00052 0.00052 1.94246 A18 1.95339 -0.00120 0.00000 -0.00258 -0.00258 1.95082 A19 1.89056 -0.00036 0.00000 -0.00045 -0.00045 1.89011 A20 1.88039 0.00042 0.00000 -0.00042 -0.00042 1.87998 A21 1.88063 0.00002 0.00000 0.00072 0.00072 1.88135 A22 2.11071 -0.00013 0.00000 0.00020 0.00020 2.11091 A23 2.08457 0.00010 0.00000 0.00007 0.00007 2.08464 A24 2.08790 0.00004 0.00000 -0.00027 -0.00027 2.08763 A25 2.09396 0.00009 0.00000 -0.00014 -0.00014 2.09383 A26 2.09102 -0.00007 0.00000 0.00004 0.00004 2.09105 A27 2.09820 -0.00002 0.00000 0.00010 0.00010 2.09830 A28 2.08721 0.00009 0.00000 -0.00008 -0.00008 2.08713 A29 2.09878 -0.00004 0.00000 0.00004 0.00004 2.09882 A30 2.09719 -0.00005 0.00000 0.00004 0.00004 2.09723 A31 2.10020 -0.00022 0.00000 0.00026 0.00026 2.10046 A32 2.09436 0.00006 0.00000 -0.00034 -0.00034 2.09402 A33 2.08862 0.00016 0.00000 0.00008 0.00008 2.08870 A34 2.10506 0.00010 0.00000 -0.00012 -0.00012 2.10495 A35 2.09277 -0.00014 0.00000 -0.00010 -0.00010 2.09268 A36 2.08505 0.00005 0.00000 0.00025 0.00025 2.08529 D1 2.17652 -0.00002 0.00000 0.02048 0.02048 2.19700 D2 -1.89863 -0.00044 0.00000 -0.02085 -0.02052 -1.91915 D3 0.00368 0.00032 0.00000 -0.01296 -0.01330 -0.00962 D4 -0.94350 -0.00002 0.00000 0.02135 0.02136 -0.92214 D5 1.26454 -0.00045 0.00000 -0.01997 -0.01964 1.24490 D6 -3.11634 0.00031 0.00000 -0.01208 -0.01242 -3.12876 D7 -3.11409 0.00010 0.00000 0.00140 0.00140 -3.11269 D8 0.02944 0.00005 0.00000 0.00049 0.00048 0.02993 D9 0.00671 0.00010 0.00000 0.00056 0.00056 0.00727 D10 -3.13295 0.00005 0.00000 -0.00036 -0.00036 -3.13330 D11 3.11738 -0.00008 0.00000 -0.00280 -0.00280 3.11458 D12 -0.05081 -0.00002 0.00000 -0.00127 -0.00127 -0.05209 D13 -0.00278 -0.00009 0.00000 -0.00193 -0.00193 -0.00471 D14 3.11221 -0.00002 0.00000 -0.00040 -0.00040 3.11180 D15 2.93215 -0.00021 0.00000 0.00000 0.00001 2.93216 D16 -1.25663 0.00046 0.00000 0.04195 0.04196 -1.21468 D17 0.71722 0.00059 0.00000 0.04514 0.04523 0.76245 D18 0.74443 0.00128 0.00000 0.05497 0.05492 0.79936 D19 2.83884 0.00195 0.00000 0.09692 0.09687 2.93571 D20 -1.47050 0.00208 0.00000 0.10011 0.10015 -1.37035 D21 -1.19915 0.00102 0.00000 0.05397 0.05392 -1.14523 D22 0.89526 0.00169 0.00000 0.09592 0.09587 0.99113 D23 2.86911 0.00182 0.00000 0.09911 0.09914 2.96825 D24 3.00560 -0.00077 0.00000 0.01704 0.01693 3.02253 D25 -1.18587 -0.00051 0.00000 0.01825 0.01814 -1.16772 D26 0.91929 -0.00056 0.00000 0.01776 0.01765 0.93694 D27 0.93361 0.00036 0.00000 -0.00454 -0.00467 0.92894 D28 3.02533 0.00063 0.00000 -0.00334 -0.00346 3.02187 D29 -1.15270 0.00058 0.00000 -0.00383 -0.00396 -1.15666 D30 -1.08036 0.00003 0.00000 -0.01107 -0.01083 -1.09119 D31 1.01136 0.00030 0.00000 -0.00986 -0.00962 1.00174 D32 3.11651 0.00025 0.00000 -0.01035 -0.01012 3.10640 D33 -0.00499 -0.00006 0.00000 0.00055 0.00055 -0.00445 D34 3.13955 -0.00004 0.00000 -0.00002 -0.00002 3.13953 D35 3.13466 -0.00001 0.00000 0.00146 0.00146 3.13612 D36 -0.00398 0.00001 0.00000 0.00089 0.00089 -0.00309 D37 -0.00075 0.00000 0.00000 -0.00029 -0.00029 -0.00105 D38 -3.13772 0.00002 0.00000 -0.00110 -0.00110 -3.13882 D39 3.13787 -0.00002 0.00000 0.00028 0.00028 3.13815 D40 0.00091 -0.00000 0.00000 -0.00053 -0.00053 0.00038 D41 0.00465 0.00001 0.00000 -0.00108 -0.00108 0.00357 D42 -3.13256 0.00001 0.00000 -0.00081 -0.00081 -3.13337 D43 -3.14157 -0.00001 0.00000 -0.00027 -0.00027 3.14135 D44 0.00441 -0.00001 0.00000 -0.00000 -0.00000 0.00441 D45 -0.00286 0.00004 0.00000 0.00221 0.00221 -0.00065 D46 -3.11797 -0.00003 0.00000 0.00070 0.00070 -3.11727 D47 3.13436 0.00004 0.00000 0.00194 0.00194 3.13631 D48 0.01926 -0.00002 0.00000 0.00043 0.00043 0.01969 Item Value Threshold Converged? Maximum Force 0.002357 0.000450 NO RMS Force 0.000728 0.000300 NO Maximum Displacement 0.116935 0.001800 NO RMS Displacement 0.026199 0.001200 NO Predicted change in Energy=-6.054196D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124175 0.045687 -0.350654 2 6 0 0.492653 0.345985 1.072549 3 6 0 1.908124 -0.063743 1.472443 4 6 0 2.431122 0.465602 2.806218 5 1 0 3.396931 0.008589 3.033233 6 1 0 2.562327 1.546266 2.778733 7 1 0 1.750950 0.232466 3.629860 8 6 0 -1.025937 -0.700292 -0.615018 9 6 0 -1.382032 -1.028214 -1.919738 10 6 0 -0.591224 -0.607524 -2.981343 11 6 0 0.555327 0.143023 -2.729811 12 6 0 0.910049 0.466274 -1.427762 13 1 0 1.791788 1.069584 -1.249706 14 1 0 1.172721 0.481025 -3.553626 15 1 0 -0.865485 -0.858005 -3.999121 16 1 0 -2.277618 -1.609663 -2.103661 17 1 0 -1.650301 -1.027398 0.209180 18 1 0 1.899881 -1.160960 1.482295 19 1 0 2.600539 0.223503 0.677883 20 35 0 0.194230 2.346577 1.372063 21 1 0 -0.238661 -0.077753 1.755813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500488 0.000000 3 C 2.553064 1.526876 0.000000 4 C 3.932452 2.603379 1.527314 0.000000 5 H 4.707760 3.520362 2.158203 1.092329 0.000000 6 H 4.241390 2.938587 2.174052 1.088947 1.767988 7 H 4.304158 2.852374 2.183321 1.093331 1.765032 8 C 1.396112 2.499739 3.656693 5.001542 5.777024 9 C 2.425684 3.789016 4.823092 6.253502 6.960270 10 C 2.803391 4.303256 5.136015 6.616800 7.242934 11 C 2.419866 3.808289 4.419474 5.854083 6.426932 12 C 1.398090 2.537764 3.112597 4.498917 5.127819 13 H 2.153508 2.757575 2.950943 4.150189 4.695291 14 H 3.398234 4.677844 5.108714 6.483165 6.968286 15 H 3.886823 5.386647 6.185610 7.676731 8.268807 16 H 3.403208 4.646210 5.718289 7.112375 7.823486 17 H 2.147950 2.687719 3.897031 5.062773 5.875636 18 H 2.822912 2.102157 1.097292 2.163491 2.452430 19 H 2.687357 2.148010 1.092371 2.148750 2.495616 20 Br 2.875197 2.044782 2.959248 3.255542 4.299182 21 H 2.141050 1.086841 2.165452 2.919987 3.854450 6 7 8 9 10 6 H 0.000000 7 H 1.763185 0.000000 8 C 5.425883 5.157532 0.000000 9 C 6.652934 6.496378 1.391628 0.000000 10 C 6.911018 7.063949 2.407711 1.389015 0.000000 11 C 6.028366 6.471703 2.771989 2.404448 1.393258 12 C 4.646612 5.132380 2.401972 2.780138 2.412567 13 H 4.129077 4.951020 3.387457 3.863008 3.389691 14 H 6.569970 7.211006 3.855518 3.387352 2.150337 15 H 7.966788 8.138563 3.391573 2.149331 1.083435 16 H 7.564571 7.245417 2.147026 1.083507 2.149077 17 H 5.565302 4.985661 1.084496 2.145754 3.387827 18 H 3.073867 2.564343 3.629235 4.728890 5.141591 19 H 2.482888 3.071816 3.959333 4.916838 4.926246 20 Br 2.868292 3.462728 3.836757 4.970891 5.319379 21 H 3.395488 2.750789 2.574529 3.964889 4.779708 11 12 13 14 15 11 C 0.000000 12 C 1.387678 0.000000 13 H 2.139641 1.083120 0.000000 14 H 1.083555 2.142081 2.457171 0.000000 15 H 2.152187 3.393836 4.282053 2.479063 0.000000 16 H 3.389624 3.863623 4.946481 4.286982 2.480298 17 H 3.856468 3.386153 4.286451 4.939990 4.284206 18 H 4.609776 3.477943 3.528575 5.346529 6.146946 19 H 3.975142 2.711169 2.255113 4.473326 5.920924 20 Br 4.670269 3.447747 3.325143 5.357251 6.343655 21 H 4.560700 3.427923 3.804242 5.522172 5.841316 16 17 18 19 20 16 H 0.000000 17 H 2.466130 0.000000 18 H 5.523759 3.773917 0.000000 19 H 5.907106 4.455791 1.747781 0.000000 20 Br 5.817433 4.017250 3.901821 3.283238 0.000000 21 H 4.625975 2.299267 2.412781 3.051843 2.492395 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6391701 0.5503353 0.4892970 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 744.9393112322 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.07D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.002001 -0.001885 -0.025136 Rot= 0.999974 0.004514 0.000992 0.005503 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83501718 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001666499 -0.003636782 0.001033638 2 6 0.001149673 0.003863564 -0.000707665 3 6 0.001685839 0.002901914 -0.002256041 4 6 -0.001482624 -0.003094969 0.001763839 5 1 -0.000019654 0.000036526 0.000006589 6 1 -0.000047219 0.000062441 0.000029183 7 1 -0.000008736 0.000002009 -0.000039149 8 6 -0.000006271 -0.000070881 -0.000077335 9 6 0.000044558 0.000001718 0.000241884 10 6 0.000163436 0.000010624 -0.000033616 11 6 -0.000048464 0.000018577 -0.000077282 12 6 0.000092401 -0.000115459 0.000007100 13 1 -0.000000617 0.000012334 -0.000020433 14 1 0.000003618 0.000033498 0.000006441 15 1 -0.000001446 0.000034146 0.000007290 16 1 -0.000010755 0.000018721 0.000017999 17 1 -0.000036421 0.000028581 0.000035519 18 1 0.000011915 0.000122763 -0.000087985 19 1 0.000107492 0.000016092 0.000087548 20 35 0.000198274 -0.000301841 0.000136352 21 1 -0.000128499 0.000056424 -0.000073875 ------------------------------------------------------------------- Cartesian Forces: Max 0.003863564 RMS 0.001019077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003565508 RMS 0.000598075 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 29 out of 61 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= -5.81D-04 DEPred=-6.05D-04 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 2.39D-01 DXNew= 1.3931D+00 7.1562D-01 Trust test= 9.60D-01 RLast= 2.39D-01 DXMaxT set to 8.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.00321 0.01409 0.01641 0.02062 Eigenvalues --- 0.02150 0.02197 0.02244 0.02302 0.02553 Eigenvalues --- 0.02675 0.02856 0.03438 0.04300 0.05350 Eigenvalues --- 0.05500 0.05827 0.08201 0.09933 0.11818 Eigenvalues --- 0.12364 0.13211 0.14336 0.14918 0.15525 Eigenvalues --- 0.15888 0.15967 0.16019 0.16375 0.18209 Eigenvalues --- 0.20881 0.21931 0.22241 0.22565 0.23312 Eigenvalues --- 0.26064 0.28617 0.31695 0.32784 0.33862 Eigenvalues --- 0.34278 0.34622 0.34718 0.35117 0.35260 Eigenvalues --- 0.35462 0.35574 0.35594 0.35632 0.35960 Eigenvalues --- 0.38103 0.42642 0.42786 0.46287 0.47304 Eigenvalues --- 0.484081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.49059432D-06 EMin= 2.94709043D-03 Quartic linear search produced a step of 0.00734. Iteration 1 RMS(Cart)= 0.00309669 RMS(Int)= 0.00000645 Iteration 2 RMS(Cart)= 0.00000704 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83551 0.00001 -0.00000 0.00005 0.00005 2.83556 R2 2.63827 -0.00009 0.00000 -0.00010 -0.00010 2.63817 R3 2.64201 0.00005 -0.00000 -0.00001 -0.00001 2.64199 R4 2.88538 0.00009 -0.00005 0.00103 0.00098 2.88636 R5 3.86408 -0.00030 -0.00001 -0.00259 -0.00260 3.86147 R6 2.05383 0.00002 0.00000 0.00005 0.00006 2.05389 R7 2.88621 -0.00003 -0.00001 0.00002 0.00001 2.88621 R8 2.07358 -0.00012 0.00001 -0.00044 -0.00043 2.07315 R9 2.06428 0.00001 0.00000 0.00000 0.00000 2.06429 R10 2.06420 -0.00003 -0.00000 -0.00006 -0.00006 2.06414 R11 2.05781 0.00006 -0.00000 0.00007 0.00006 2.05788 R12 2.06610 -0.00002 0.00000 -0.00007 -0.00007 2.06602 R13 2.62980 -0.00018 0.00000 -0.00046 -0.00046 2.62934 R14 2.04940 0.00004 -0.00000 0.00009 0.00009 2.04949 R15 2.62486 0.00015 -0.00000 0.00040 0.00040 2.62526 R16 2.04753 -0.00000 -0.00000 -0.00001 -0.00001 2.04752 R17 2.63288 -0.00008 0.00000 -0.00027 -0.00027 2.63261 R18 2.04739 -0.00001 -0.00000 -0.00004 -0.00004 2.04736 R19 2.62233 -0.00004 0.00000 0.00004 0.00004 2.62237 R20 2.04762 0.00001 -0.00000 0.00002 0.00002 2.04764 R21 2.04680 0.00000 -0.00000 0.00000 0.00000 2.04680 A1 2.08156 -0.00002 -0.00000 -0.00019 -0.00019 2.08137 A2 2.13234 -0.00006 0.00000 -0.00019 -0.00019 2.13214 A3 2.06908 0.00009 -0.00000 0.00036 0.00036 2.06944 A4 2.00685 0.00017 -0.00001 0.00048 0.00047 2.00732 A5 1.87434 0.00165 -0.00025 0.00171 0.00146 1.87580 A6 1.93159 -0.00154 0.00029 -0.00132 -0.00103 1.93056 A7 1.93850 -0.00032 -0.00007 -0.00140 -0.00147 1.93703 A8 1.93319 0.00006 0.00001 0.00072 0.00072 1.93391 A9 1.76315 -0.00001 0.00003 -0.00029 -0.00025 1.76290 A10 2.04110 -0.00045 -0.00007 -0.00163 -0.00170 2.03940 A11 1.83767 0.00016 -0.00001 0.00054 0.00053 1.83820 A12 1.90345 0.00018 0.00004 0.00096 0.00099 1.90444 A13 1.91909 -0.00116 0.00028 0.00127 0.00155 1.92064 A14 1.90393 0.00133 -0.00022 -0.00099 -0.00121 1.90272 A15 1.84859 -0.00008 0.00001 0.00005 0.00006 1.84865 A16 1.91692 0.00005 0.00002 0.00044 0.00046 1.91738 A17 1.94246 0.00002 0.00000 0.00001 0.00001 1.94247 A18 1.95082 -0.00006 -0.00002 -0.00036 -0.00037 1.95044 A19 1.89011 -0.00001 -0.00000 0.00011 0.00011 1.89022 A20 1.87998 0.00001 -0.00000 0.00010 0.00010 1.88007 A21 1.88135 -0.00001 0.00001 -0.00031 -0.00030 1.88105 A22 2.11091 -0.00008 0.00000 -0.00039 -0.00039 2.11053 A23 2.08464 0.00003 0.00000 0.00007 0.00007 2.08471 A24 2.08763 0.00005 -0.00000 0.00032 0.00032 2.08795 A25 2.09383 0.00004 -0.00000 0.00016 0.00016 2.09399 A26 2.09105 -0.00004 0.00000 -0.00016 -0.00016 2.09089 A27 2.09830 -0.00000 0.00000 -0.00000 -0.00000 2.09830 A28 2.08713 0.00003 -0.00000 0.00018 0.00018 2.08731 A29 2.09882 -0.00000 0.00000 -0.00002 -0.00002 2.09880 A30 2.09723 -0.00003 0.00000 -0.00016 -0.00016 2.09707 A31 2.10046 -0.00008 0.00000 -0.00034 -0.00033 2.10012 A32 2.09402 0.00006 -0.00000 0.00032 0.00032 2.09434 A33 2.08870 0.00002 0.00000 0.00001 0.00001 2.08871 A34 2.10495 0.00000 -0.00000 0.00002 0.00002 2.10497 A35 2.09268 0.00002 -0.00000 0.00019 0.00019 2.09287 A36 2.08529 -0.00002 0.00000 -0.00024 -0.00024 2.08505 D1 2.19700 -0.00070 0.00015 0.00247 0.00262 2.19962 D2 -1.91915 0.00029 -0.00015 0.00231 0.00216 -1.91699 D3 -0.00962 0.00041 -0.00010 0.00223 0.00213 -0.00749 D4 -0.92214 -0.00067 0.00016 0.00386 0.00402 -0.91812 D5 1.24490 0.00032 -0.00014 0.00370 0.00356 1.24845 D6 -3.12876 0.00044 -0.00009 0.00362 0.00353 -3.12523 D7 -3.11269 0.00002 0.00001 0.00115 0.00116 -3.11152 D8 0.02993 0.00004 0.00000 0.00185 0.00185 0.03178 D9 0.00727 -0.00001 0.00000 -0.00019 -0.00019 0.00708 D10 -3.13330 0.00001 -0.00000 0.00050 0.00050 -3.13280 D11 3.11458 -0.00000 -0.00002 -0.00017 -0.00019 3.11439 D12 -0.05209 -0.00003 -0.00001 -0.00158 -0.00159 -0.05368 D13 -0.00471 0.00003 -0.00001 0.00121 0.00120 -0.00351 D14 3.11180 -0.00000 -0.00000 -0.00019 -0.00020 3.11161 D15 2.93216 0.00357 0.00000 0.00000 -0.00000 2.93215 D16 -1.21468 0.00189 0.00031 0.00101 0.00132 -1.21335 D17 0.76245 0.00195 0.00033 0.00177 0.00210 0.76455 D18 0.79936 0.00148 0.00040 -0.00153 -0.00113 0.79822 D19 2.93571 -0.00019 0.00071 -0.00052 0.00019 2.93590 D20 -1.37035 -0.00013 0.00073 0.00024 0.00097 -1.36938 D21 -1.14523 0.00164 0.00040 -0.00081 -0.00041 -1.14564 D22 0.99113 -0.00003 0.00070 0.00020 0.00091 0.99203 D23 2.96825 0.00003 0.00073 0.00096 0.00169 2.96994 D24 3.02253 -0.00068 0.00012 0.00421 0.00433 3.02686 D25 -1.16772 -0.00065 0.00013 0.00465 0.00478 -1.16295 D26 0.93694 -0.00069 0.00013 0.00402 0.00414 0.94108 D27 0.92894 0.00035 -0.00003 0.00363 0.00360 0.93254 D28 3.02187 0.00039 -0.00003 0.00407 0.00405 3.02591 D29 -1.15666 0.00034 -0.00003 0.00344 0.00341 -1.15324 D30 -1.09119 0.00035 -0.00008 0.00342 0.00334 -1.08784 D31 1.00174 0.00038 -0.00007 0.00386 0.00379 1.00553 D32 3.10640 0.00034 -0.00007 0.00323 0.00316 3.10956 D33 -0.00445 -0.00001 0.00000 -0.00038 -0.00037 -0.00482 D34 3.13953 0.00002 -0.00000 0.00064 0.00064 3.14017 D35 3.13612 -0.00002 0.00001 -0.00108 -0.00107 3.13506 D36 -0.00309 0.00000 0.00001 -0.00006 -0.00005 -0.00314 D37 -0.00105 0.00000 -0.00000 -0.00006 -0.00006 -0.00111 D38 -3.13882 0.00003 -0.00001 0.00119 0.00118 -3.13764 D39 3.13815 -0.00002 0.00000 -0.00108 -0.00108 3.13707 D40 0.00038 0.00001 -0.00000 0.00016 0.00016 0.00054 D41 0.00357 0.00002 -0.00001 0.00108 0.00107 0.00464 D42 -3.13337 0.00002 -0.00001 0.00089 0.00088 -3.13249 D43 3.14135 -0.00001 -0.00000 -0.00017 -0.00017 3.14118 D44 0.00441 -0.00001 -0.00000 -0.00036 -0.00036 0.00405 D45 -0.00065 -0.00004 0.00002 -0.00167 -0.00165 -0.00231 D46 -3.11727 -0.00001 0.00001 -0.00028 -0.00027 -3.11754 D47 3.13631 -0.00003 0.00001 -0.00148 -0.00147 3.13484 D48 0.01969 -0.00000 0.00000 -0.00009 -0.00008 0.01960 Item Value Threshold Converged? Maximum Force 0.000505 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.014206 0.001800 NO RMS Displacement 0.003097 0.001200 NO Predicted change in Energy=-3.268579D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123950 0.045387 -0.350928 2 6 0 0.493142 0.344807 1.072300 3 6 0 1.909674 -0.063741 1.471630 4 6 0 2.430202 0.466475 2.806031 5 1 0 3.398687 0.014896 3.032351 6 1 0 2.554810 1.547998 2.780358 7 1 0 1.751395 0.228145 3.629262 8 6 0 -1.027319 -0.698818 -0.614983 9 6 0 -1.383120 -1.026892 -1.919485 10 6 0 -0.591229 -0.607849 -2.981212 11 6 0 0.556124 0.141310 -2.729984 12 6 0 0.911273 0.463766 -1.427831 13 1 0 1.793865 1.065856 -1.249871 14 1 0 1.173938 0.478748 -3.553731 15 1 0 -0.866045 -0.857661 -3.998985 16 1 0 -2.279919 -1.606445 -2.103453 17 1 0 -1.652885 -1.023673 0.209258 18 1 0 1.903618 -1.160761 1.479502 19 1 0 2.602649 0.226386 0.678604 20 35 0 0.194874 2.343358 1.376158 21 1 0 -0.238124 -0.080265 1.754836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500511 0.000000 3 C 2.553907 1.527396 0.000000 4 C 3.932240 2.602466 1.527319 0.000000 5 H 4.708653 3.520346 2.158517 1.092295 0.000000 6 H 4.239325 2.935235 2.174091 1.088981 1.768059 7 H 4.303939 2.852169 2.183031 1.093293 1.765035 8 C 1.396060 2.499575 3.658306 5.001569 5.779443 9 C 2.425162 3.788495 4.823880 6.253165 6.962161 10 C 2.802961 4.302834 5.135989 6.616299 7.243631 11 C 2.419893 3.808247 4.419017 5.853663 6.426559 12 C 1.398083 2.537644 3.111582 4.498082 5.126591 13 H 2.153618 2.757584 2.948893 4.149039 4.692271 14 H 3.398267 4.677776 5.107823 6.482663 6.967147 15 H 3.886374 5.386209 6.185673 7.676381 8.269763 16 H 3.402716 4.645714 5.719602 7.112332 7.826353 17 H 2.147984 2.687565 3.899600 5.063138 5.879359 18 H 2.823559 2.102854 1.097065 2.164455 2.455349 19 H 2.690102 2.149196 1.092373 2.147866 2.493698 20 Br 2.875505 2.043404 2.956988 3.250219 4.292917 21 H 2.140357 1.086872 2.166452 2.919572 3.855839 6 7 8 9 10 6 H 0.000000 7 H 1.762988 0.000000 8 C 5.422930 5.156949 0.000000 9 C 6.650254 6.495298 1.391386 0.000000 10 C 6.909481 7.062942 2.407798 1.389227 0.000000 11 C 6.028050 6.471184 2.772424 2.404635 1.393117 12 C 4.646033 5.131813 2.402178 2.779932 2.412233 13 H 4.129679 4.950708 3.387659 3.862798 3.389322 14 H 6.570447 7.210523 3.855961 3.387662 2.150415 15 H 7.965484 8.137574 3.391564 2.149493 1.083416 16 H 7.561529 7.244393 2.146704 1.083501 2.149263 17 H 5.561361 4.985238 1.084544 2.145771 3.388085 18 H 3.074679 2.563923 3.631894 4.730083 5.140812 19 H 2.483207 3.070997 3.963084 4.920074 4.928596 20 Br 2.858964 3.460255 3.835783 4.970907 5.321115 21 H 3.391669 2.750777 2.573223 3.963301 4.778408 11 12 13 14 15 11 C 0.000000 12 C 1.387700 0.000000 13 H 2.139514 1.083121 0.000000 14 H 1.083567 2.142118 2.456984 0.000000 15 H 2.151946 3.393503 4.281666 2.479067 0.000000 16 H 3.389739 3.863411 4.946262 4.287245 2.480475 17 H 3.856948 3.386360 4.286638 4.940473 4.284388 18 H 4.607701 3.475114 3.524109 5.343580 6.146277 19 H 3.976679 2.711857 2.253410 4.474098 5.923414 20 Br 4.673320 3.450862 3.329386 5.360890 6.345410 21 H 4.559993 3.427309 3.804055 5.521530 5.839956 16 17 18 19 20 16 H 0.000000 17 H 2.466055 0.000000 18 H 5.526137 3.779025 0.000000 19 H 5.910887 4.460101 1.747644 0.000000 20 Br 5.816634 4.014071 3.899915 3.281087 0.000000 21 H 4.624343 2.297907 2.414610 3.053245 2.490951 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6421616 0.5500203 0.4893018 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 745.0504966807 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.07D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.000641 -0.002137 0.001689 Rot= 1.000000 -0.000341 -0.000111 -0.000099 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83502041 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001394314 -0.003636813 0.001121705 2 6 0.001324035 0.003674383 -0.000709508 3 6 0.001519424 0.003147810 -0.002225742 4 6 -0.001452374 -0.003231611 0.001848165 5 1 -0.000008486 -0.000000833 0.000005543 6 1 -0.000003303 -0.000011408 -0.000002415 7 1 -0.000006853 -0.000003703 0.000014922 8 6 0.000018954 -0.000000768 -0.000024354 9 6 -0.000002967 0.000019846 0.000010107 10 6 -0.000009614 0.000004881 -0.000012338 11 6 0.000004989 -0.000022034 -0.000003201 12 6 -0.000002360 0.000028560 -0.000006158 13 1 0.000002752 -0.000010381 0.000010293 14 1 -0.000000591 -0.000001553 0.000004202 15 1 -0.000008734 -0.000006591 0.000002590 16 1 0.000004634 -0.000009583 -0.000010836 17 1 -0.000001420 0.000006354 0.000003623 18 1 0.000039867 0.000020751 0.000014999 19 1 -0.000024645 0.000015973 -0.000024877 20 35 0.000004213 0.000028865 -0.000005302 21 1 -0.000003207 -0.000012146 -0.000011417 ------------------------------------------------------------------- Cartesian Forces: Max 0.003674383 RMS 0.001018365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003617254 RMS 0.000597206 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 29 out of 61 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= -3.22D-06 DEPred=-3.27D-06 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 1.3931D+00 4.7365D-02 Trust test= 9.86D-01 RLast= 1.58D-02 DXMaxT set to 8.28D-01 ITU= 1 1 0 Eigenvalues --- 0.00296 0.00318 0.01381 0.01647 0.02061 Eigenvalues --- 0.02143 0.02198 0.02250 0.02302 0.02561 Eigenvalues --- 0.02694 0.02857 0.03401 0.04300 0.05343 Eigenvalues --- 0.05505 0.05794 0.08170 0.09978 0.12177 Eigenvalues --- 0.12460 0.13294 0.14346 0.14919 0.15510 Eigenvalues --- 0.15897 0.15967 0.16019 0.16664 0.18361 Eigenvalues --- 0.20936 0.21985 0.22142 0.22669 0.23203 Eigenvalues --- 0.25896 0.28574 0.31695 0.32604 0.33834 Eigenvalues --- 0.34231 0.34630 0.34734 0.35107 0.35242 Eigenvalues --- 0.35455 0.35574 0.35595 0.35637 0.35947 Eigenvalues --- 0.37472 0.42624 0.42792 0.46296 0.47317 Eigenvalues --- 0.484861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.75189763D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02809 -0.02809 Iteration 1 RMS(Cart)= 0.00073035 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83556 0.00003 0.00000 0.00007 0.00008 2.83563 R2 2.63817 -0.00001 -0.00000 -0.00001 -0.00001 2.63816 R3 2.64199 0.00000 -0.00000 0.00002 0.00002 2.64201 R4 2.88636 -0.00002 0.00003 -0.00016 -0.00013 2.88623 R5 3.86147 0.00003 -0.00007 0.00039 0.00031 3.86179 R6 2.05389 0.00000 0.00000 0.00001 0.00001 2.05390 R7 2.88621 0.00000 0.00000 0.00004 0.00004 2.88626 R8 2.07315 -0.00002 -0.00001 -0.00006 -0.00007 2.07308 R9 2.06429 0.00001 0.00000 0.00002 0.00002 2.06430 R10 2.06414 -0.00001 -0.00000 -0.00001 -0.00002 2.06412 R11 2.05788 -0.00001 0.00000 -0.00004 -0.00004 2.05783 R12 2.06602 0.00002 -0.00000 0.00004 0.00004 2.06606 R13 2.62934 0.00000 -0.00001 -0.00001 -0.00002 2.62932 R14 2.04949 0.00000 0.00000 0.00000 0.00001 2.04950 R15 2.62526 -0.00001 0.00001 -0.00002 -0.00001 2.62525 R16 2.04752 0.00000 -0.00000 0.00001 0.00001 2.04753 R17 2.63261 0.00000 -0.00001 0.00001 0.00000 2.63261 R18 2.04736 0.00000 -0.00000 0.00000 0.00000 2.04736 R19 2.62237 0.00001 0.00000 0.00003 0.00003 2.62241 R20 2.04764 -0.00000 0.00000 -0.00001 -0.00001 2.04763 R21 2.04680 -0.00000 0.00000 -0.00001 -0.00001 2.04679 A1 2.08137 0.00003 -0.00001 0.00008 0.00007 2.08144 A2 2.13214 -0.00001 -0.00001 -0.00001 -0.00001 2.13213 A3 2.06944 -0.00001 0.00001 -0.00007 -0.00006 2.06938 A4 2.00732 0.00005 0.00001 0.00020 0.00021 2.00753 A5 1.87580 0.00135 0.00004 -0.00023 -0.00019 1.87561 A6 1.93056 -0.00137 -0.00003 -0.00006 -0.00009 1.93048 A7 1.93703 0.00012 -0.00004 -0.00006 -0.00010 1.93693 A8 1.93391 -0.00011 0.00002 0.00010 0.00012 1.93403 A9 1.76290 -0.00000 -0.00001 0.00002 0.00002 1.76291 A10 2.03940 0.00003 -0.00005 -0.00006 -0.00011 2.03929 A11 1.83820 0.00008 0.00001 0.00046 0.00048 1.83867 A12 1.90444 -0.00010 0.00003 -0.00034 -0.00031 1.90413 A13 1.92064 -0.00142 0.00004 -0.00010 -0.00005 1.92059 A14 1.90272 0.00136 -0.00003 0.00004 0.00000 1.90272 A15 1.84865 -0.00000 0.00000 0.00001 0.00001 1.84866 A16 1.91738 0.00001 0.00001 0.00002 0.00003 1.91741 A17 1.94247 -0.00001 0.00000 -0.00002 -0.00002 1.94245 A18 1.95044 0.00000 -0.00001 -0.00001 -0.00002 1.95042 A19 1.89022 0.00000 0.00000 0.00005 0.00006 1.89028 A20 1.88007 -0.00001 0.00000 -0.00006 -0.00006 1.88001 A21 1.88105 0.00000 -0.00001 0.00002 0.00001 1.88106 A22 2.11053 0.00001 -0.00001 0.00006 0.00005 2.11057 A23 2.08471 -0.00001 0.00000 -0.00005 -0.00005 2.08466 A24 2.08795 -0.00000 0.00001 -0.00000 0.00001 2.08796 A25 2.09399 0.00001 0.00000 0.00001 0.00002 2.09401 A26 2.09089 0.00001 -0.00000 0.00007 0.00006 2.09095 A27 2.09830 -0.00001 -0.00000 -0.00008 -0.00008 2.09822 A28 2.08731 -0.00001 0.00001 -0.00004 -0.00004 2.08727 A29 2.09880 -0.00001 -0.00000 -0.00005 -0.00005 2.09875 A30 2.09707 0.00002 -0.00000 0.00009 0.00009 2.09715 A31 2.10012 0.00000 -0.00001 0.00002 0.00001 2.10014 A32 2.09434 0.00000 0.00001 -0.00000 0.00001 2.09435 A33 2.08871 -0.00000 0.00000 -0.00002 -0.00002 2.08869 A34 2.10497 0.00000 0.00000 0.00002 0.00002 2.10499 A35 2.09287 -0.00001 0.00001 -0.00005 -0.00005 2.09282 A36 2.08505 0.00001 -0.00001 0.00004 0.00004 2.08509 D1 2.19962 -0.00084 0.00007 0.00102 0.00110 2.20072 D2 -1.91699 0.00040 0.00006 0.00090 0.00096 -1.91603 D3 -0.00749 0.00045 0.00006 0.00078 0.00084 -0.00665 D4 -0.91812 -0.00084 0.00011 0.00085 0.00096 -0.91716 D5 1.24845 0.00040 0.00010 0.00073 0.00082 1.24928 D6 -3.12523 0.00045 0.00010 0.00061 0.00071 -3.12452 D7 -3.11152 -0.00000 0.00003 -0.00023 -0.00020 -3.11172 D8 0.03178 0.00000 0.00005 -0.00013 -0.00008 0.03171 D9 0.00708 -0.00000 -0.00001 -0.00007 -0.00007 0.00701 D10 -3.13280 0.00000 0.00001 0.00004 0.00005 -3.13275 D11 3.11439 -0.00000 -0.00001 0.00004 0.00003 3.11442 D12 -0.05368 0.00001 -0.00004 0.00039 0.00035 -0.05333 D13 -0.00351 -0.00000 0.00003 -0.00014 -0.00010 -0.00361 D14 3.11161 0.00001 -0.00001 0.00022 0.00021 3.11182 D15 2.93215 0.00362 -0.00000 0.00000 0.00000 2.93216 D16 -1.21335 0.00185 0.00004 0.00020 0.00023 -1.21312 D17 0.76455 0.00184 0.00006 0.00029 0.00034 0.76489 D18 0.79822 0.00169 -0.00003 0.00022 0.00018 0.79841 D19 2.93590 -0.00008 0.00001 0.00041 0.00041 2.93632 D20 -1.36938 -0.00009 0.00003 0.00050 0.00053 -1.36885 D21 -1.14564 0.00169 -0.00001 0.00017 0.00016 -1.14549 D22 0.99203 -0.00008 0.00003 0.00036 0.00039 0.99242 D23 2.96994 -0.00009 0.00005 0.00045 0.00050 2.97044 D24 3.02686 -0.00068 0.00012 -0.00010 0.00002 3.02688 D25 -1.16295 -0.00068 0.00013 -0.00004 0.00010 -1.16285 D26 0.94108 -0.00068 0.00012 -0.00003 0.00009 0.94117 D27 0.93254 0.00033 0.00010 -0.00059 -0.00049 0.93205 D28 3.02591 0.00033 0.00011 -0.00053 -0.00041 3.02550 D29 -1.15324 0.00033 0.00010 -0.00052 -0.00043 -1.15367 D30 -1.08784 0.00035 0.00009 -0.00057 -0.00048 -1.08832 D31 1.00553 0.00035 0.00011 -0.00051 -0.00040 1.00513 D32 3.10956 0.00035 0.00009 -0.00050 -0.00041 3.10914 D33 -0.00482 0.00000 -0.00001 0.00013 0.00012 -0.00470 D34 3.14017 -0.00000 0.00002 -0.00015 -0.00013 3.14003 D35 3.13506 0.00000 -0.00003 0.00002 -0.00001 3.13505 D36 -0.00314 -0.00001 -0.00000 -0.00026 -0.00026 -0.00340 D37 -0.00111 0.00000 -0.00000 0.00002 0.00002 -0.00109 D38 -3.13764 -0.00000 0.00003 -0.00015 -0.00012 -3.13776 D39 3.13707 0.00001 -0.00003 0.00030 0.00027 3.13734 D40 0.00054 0.00000 0.00000 0.00013 0.00013 0.00067 D41 0.00464 -0.00001 0.00003 -0.00022 -0.00019 0.00445 D42 -3.13249 -0.00000 0.00002 -0.00010 -0.00007 -3.13256 D43 3.14118 -0.00000 -0.00000 -0.00005 -0.00005 3.14113 D44 0.00405 0.00000 -0.00001 0.00007 0.00006 0.00411 D45 -0.00231 0.00001 -0.00005 0.00028 0.00023 -0.00207 D46 -3.11754 -0.00000 -0.00001 -0.00007 -0.00008 -3.11762 D47 3.13484 0.00000 -0.00004 0.00016 0.00012 3.13496 D48 0.01960 -0.00000 -0.00000 -0.00019 -0.00019 0.01941 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002969 0.001800 NO RMS Displacement 0.000730 0.001200 YES Predicted change in Energy=-7.878194D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124032 0.044975 -0.350907 2 6 0 0.493339 0.344222 1.072370 3 6 0 1.910042 -0.063565 1.471609 4 6 0 2.430123 0.466780 2.806158 5 1 0 3.398876 0.015812 3.032512 6 1 0 2.553948 1.548376 2.780671 7 1 0 1.751410 0.227807 3.629307 8 6 0 -1.027592 -0.698623 -0.615096 9 6 0 -1.383613 -1.026295 -1.919628 10 6 0 -0.591517 -0.607580 -2.981326 11 6 0 0.556290 0.140849 -2.729988 12 6 0 0.911545 0.463081 -1.427789 13 1 0 1.794537 1.064543 -1.249719 14 1 0 1.174335 0.477992 -3.553674 15 1 0 -0.866501 -0.857212 -3.999098 16 1 0 -2.280625 -1.605489 -2.103711 17 1 0 -1.653336 -1.023216 0.209117 18 1 0 1.905190 -1.160556 1.479173 19 1 0 2.602646 0.227561 0.678613 20 35 0 0.194199 2.342788 1.376384 21 1 0 -0.237769 -0.081223 1.754849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500552 0.000000 3 C 2.554051 1.527327 0.000000 4 C 3.932307 2.602340 1.527342 0.000000 5 H 4.708819 3.520249 2.158552 1.092286 0.000000 6 H 4.239279 2.935028 2.174077 1.088959 1.768072 7 H 4.303939 2.852055 2.183053 1.093313 1.765007 8 C 1.396056 2.499660 3.658870 5.001894 5.780059 9 C 2.425180 3.788577 4.824468 6.253552 6.962893 10 C 2.803023 4.302940 5.136378 6.616610 7.244177 11 C 2.419930 3.808313 4.419032 5.853751 6.426689 12 C 1.398093 2.537680 3.111408 4.498045 5.126515 13 H 2.153594 2.757549 2.948150 4.148666 4.691614 14 H 3.398287 4.677813 5.107642 6.482638 6.967068 15 H 3.886437 5.386316 6.186089 7.676731 8.270378 16 H 3.402754 4.645831 5.720327 7.112824 7.827269 17 H 2.147952 2.687621 3.900317 5.063531 5.880134 18 H 2.824008 2.103132 1.097028 2.164410 2.455159 19 H 2.690126 2.148913 1.092382 2.147892 2.493925 20 Br 2.875483 2.043570 2.956978 3.250080 4.292730 21 H 2.140335 1.086876 2.166478 2.919453 3.855778 6 7 8 9 10 6 H 0.000000 7 H 1.762995 0.000000 8 C 5.422884 5.157139 0.000000 9 C 6.650273 6.495523 1.391374 0.000000 10 C 6.909610 7.063118 2.407798 1.389223 0.000000 11 C 6.028195 6.471205 2.772392 2.404606 1.393117 12 C 4.646127 5.131758 2.402140 2.779909 2.412257 13 H 4.129751 4.950442 3.387612 3.862774 3.389353 14 H 6.570615 7.210466 3.855923 3.387637 2.150414 15 H 7.965651 8.137769 3.391543 2.149462 1.083417 16 H 7.561558 7.244707 2.146735 1.083505 2.149213 17 H 5.561224 4.985484 1.084548 2.145767 3.388088 18 H 3.074589 2.564035 3.633257 4.731394 5.141534 19 H 2.483057 3.071026 3.963601 4.920698 4.929025 20 Br 2.858589 3.460305 3.835224 4.970302 5.320870 21 H 3.391399 2.750623 2.573255 3.963319 4.778445 11 12 13 14 15 11 C 0.000000 12 C 1.387718 0.000000 13 H 2.139548 1.083116 0.000000 14 H 1.083561 2.142117 2.457011 0.000000 15 H 2.151999 3.393560 4.281747 2.479150 0.000000 16 H 3.389691 3.863393 4.946244 4.287195 2.480354 17 H 3.856920 3.386319 4.286580 4.940440 4.284360 18 H 4.607626 3.474759 3.522805 5.343082 6.147010 19 H 3.976638 2.711498 2.252119 4.473816 5.923908 20 Br 4.673536 3.451271 3.330377 5.361306 6.345147 21 H 4.560000 3.427298 3.804008 5.521519 5.839980 16 17 18 19 20 16 H 0.000000 17 H 2.466113 0.000000 18 H 5.527754 3.780873 0.000000 19 H 5.911661 4.460746 1.747630 0.000000 20 Br 5.815902 4.013213 3.900189 3.280501 0.000000 21 H 4.624406 2.297926 2.415208 3.053128 2.491117 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6421701 0.5500355 0.4893055 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 745.0482316815 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.07D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.000238 -0.000482 -0.000002 Rot= 1.000000 -0.000048 -0.000000 -0.000070 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) = -2923.83502050 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001369516 -0.003625636 0.001116915 2 6 0.001263997 0.003666040 -0.000728944 3 6 0.001558602 0.003209647 -0.002236651 4 6 -0.001460658 -0.003252028 0.001852569 5 1 -0.000001764 -0.000000014 0.000002213 6 1 0.000001094 -0.000001808 0.000001110 7 1 -0.000002736 -0.000000308 0.000005130 8 6 0.000002480 0.000003055 -0.000000194 9 6 -0.000000871 0.000001990 0.000003470 10 6 0.000000858 0.000000646 -0.000003012 11 6 -0.000000380 -0.000001879 0.000001927 12 6 0.000004301 0.000002386 -0.000003786 13 1 0.000000257 -0.000002214 -0.000000275 14 1 0.000001879 -0.000000675 0.000001027 15 1 -0.000002192 -0.000001348 0.000001384 16 1 0.000000303 -0.000000956 -0.000001667 17 1 -0.000000996 0.000001620 0.000000781 18 1 0.000004725 0.000004632 0.000006351 19 1 -0.000002711 0.000000791 -0.000007337 20 35 0.000004861 0.000001503 -0.000005263 21 1 -0.000001533 -0.000005445 -0.000005750 ------------------------------------------------------------------- Cartesian Forces: Max 0.003666040 RMS 0.001021301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003619799 RMS 0.000597506 Search for a local minimum. Step number 4 out of a maximum of 115 on scan point 29 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.88D-08 DEPred=-7.88D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 2.90D-03 DXMaxT set to 8.28D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00294 0.00299 0.01415 0.01651 0.02058 Eigenvalues --- 0.02139 0.02197 0.02249 0.02301 0.02550 Eigenvalues --- 0.02705 0.02857 0.03379 0.04293 0.05337 Eigenvalues --- 0.05484 0.05984 0.08098 0.09810 0.11699 Eigenvalues --- 0.12223 0.13193 0.14318 0.14916 0.15478 Eigenvalues --- 0.15897 0.15964 0.16019 0.16540 0.18346 Eigenvalues --- 0.20745 0.21969 0.22121 0.22688 0.23053 Eigenvalues --- 0.25748 0.28609 0.31698 0.32517 0.33799 Eigenvalues --- 0.34260 0.34608 0.34728 0.35017 0.35251 Eigenvalues --- 0.35452 0.35574 0.35595 0.35639 0.35945 Eigenvalues --- 0.37369 0.42619 0.42807 0.46309 0.47322 Eigenvalues --- 0.485691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.14608083D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28173 -0.28489 0.00317 Iteration 1 RMS(Cart)= 0.00021004 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83563 -0.00000 0.00002 -0.00002 0.00000 2.83564 R2 2.63816 -0.00000 -0.00000 -0.00001 -0.00001 2.63816 R3 2.64201 0.00000 0.00001 0.00001 0.00001 2.64202 R4 2.88623 0.00000 -0.00004 0.00004 0.00000 2.88623 R5 3.86179 -0.00000 0.00010 -0.00008 0.00002 3.86180 R6 2.05390 -0.00000 0.00000 0.00000 0.00000 2.05390 R7 2.88626 -0.00000 0.00001 -0.00002 -0.00000 2.88625 R8 2.07308 -0.00000 -0.00002 -0.00000 -0.00002 2.07306 R9 2.06430 0.00000 0.00000 0.00000 0.00001 2.06431 R10 2.06412 -0.00000 -0.00000 -0.00000 -0.00000 2.06412 R11 2.05783 -0.00000 -0.00001 0.00001 -0.00001 2.05783 R12 2.06606 0.00001 0.00001 0.00001 0.00002 2.06608 R13 2.62932 -0.00000 -0.00000 -0.00000 -0.00001 2.62931 R14 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R15 2.62525 0.00000 -0.00000 0.00001 0.00001 2.62526 R16 2.04753 0.00000 0.00000 -0.00000 0.00000 2.04753 R17 2.63261 0.00000 0.00000 -0.00000 0.00000 2.63261 R18 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R19 2.62241 -0.00000 0.00001 -0.00001 -0.00000 2.62240 R20 2.04763 0.00000 -0.00000 0.00000 0.00000 2.04763 R21 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 A1 2.08144 0.00000 0.00002 -0.00001 0.00001 2.08145 A2 2.13213 -0.00000 -0.00000 -0.00000 -0.00001 2.13212 A3 2.06938 0.00000 -0.00002 0.00001 -0.00000 2.06938 A4 2.00753 0.00003 0.00006 -0.00000 0.00006 2.00758 A5 1.87561 0.00136 -0.00006 -0.00001 -0.00007 1.87553 A6 1.93048 -0.00136 -0.00002 -0.00003 -0.00005 1.93043 A7 1.93693 0.00013 -0.00002 -0.00002 -0.00004 1.93688 A8 1.93403 -0.00011 0.00003 0.00000 0.00003 1.93406 A9 1.76291 -0.00001 0.00001 0.00007 0.00007 1.76299 A10 2.03929 0.00005 -0.00002 -0.00001 -0.00003 2.03926 A11 1.83867 0.00004 0.00013 -0.00006 0.00007 1.83874 A12 1.90413 -0.00008 -0.00009 0.00005 -0.00004 1.90409 A13 1.92059 -0.00141 -0.00002 -0.00004 -0.00006 1.92053 A14 1.90272 0.00133 0.00000 0.00004 0.00005 1.90277 A15 1.84866 0.00000 0.00000 0.00001 0.00002 1.84868 A16 1.91741 0.00000 0.00001 0.00001 0.00001 1.91742 A17 1.94245 0.00000 -0.00001 0.00003 0.00002 1.94247 A18 1.95042 0.00000 -0.00000 -0.00001 -0.00001 1.95041 A19 1.89028 -0.00000 0.00002 -0.00001 0.00000 1.89028 A20 1.88001 -0.00000 -0.00002 -0.00001 -0.00002 1.87999 A21 1.88106 -0.00000 0.00000 -0.00001 -0.00000 1.88105 A22 2.11057 -0.00000 0.00001 -0.00001 0.00000 2.11057 A23 2.08466 0.00000 -0.00001 0.00001 -0.00000 2.08465 A24 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A25 2.09401 0.00000 0.00000 0.00000 0.00001 2.09401 A26 2.09095 0.00000 0.00002 -0.00000 0.00001 2.09097 A27 2.09822 -0.00000 -0.00002 0.00000 -0.00002 2.09820 A28 2.08727 -0.00000 -0.00001 0.00001 -0.00000 2.08726 A29 2.09875 -0.00000 -0.00001 -0.00000 -0.00002 2.09874 A30 2.09715 0.00000 0.00002 -0.00000 0.00002 2.09718 A31 2.10014 -0.00000 0.00000 -0.00001 -0.00000 2.10014 A32 2.09435 0.00000 0.00000 0.00002 0.00002 2.09436 A33 2.08869 -0.00000 -0.00001 -0.00001 -0.00001 2.08868 A34 2.10499 -0.00000 0.00001 -0.00000 0.00000 2.10499 A35 2.09282 0.00000 -0.00001 0.00002 0.00000 2.09282 A36 2.08509 0.00000 0.00001 -0.00002 -0.00001 2.08508 D1 2.20072 -0.00084 0.00030 0.00007 0.00037 2.20108 D2 -1.91603 0.00040 0.00026 0.00003 0.00029 -1.91574 D3 -0.00665 0.00045 0.00023 0.00009 0.00032 -0.00633 D4 -0.91716 -0.00084 0.00026 0.00010 0.00036 -0.91680 D5 1.24928 0.00040 0.00022 0.00007 0.00029 1.24957 D6 -3.12452 0.00045 0.00019 0.00012 0.00031 -3.12421 D7 -3.11172 0.00000 -0.00006 0.00005 -0.00001 -3.11174 D8 0.03171 0.00000 -0.00003 0.00002 -0.00001 0.03169 D9 0.00701 0.00000 -0.00002 0.00001 -0.00001 0.00700 D10 -3.13275 -0.00000 0.00001 -0.00002 -0.00000 -3.13275 D11 3.11442 -0.00000 0.00001 0.00000 0.00001 3.11443 D12 -0.05333 0.00000 0.00010 -0.00006 0.00005 -0.05328 D13 -0.00361 -0.00000 -0.00003 0.00004 0.00001 -0.00361 D14 3.11182 0.00000 0.00006 -0.00002 0.00004 3.11186 D15 2.93216 0.00362 0.00000 0.00000 0.00000 2.93216 D16 -1.21312 0.00186 0.00006 -0.00010 -0.00004 -1.21316 D17 0.76489 0.00184 0.00009 -0.00009 -0.00000 0.76489 D18 0.79841 0.00169 0.00006 0.00004 0.00009 0.79850 D19 2.93632 -0.00008 0.00012 -0.00006 0.00005 2.93637 D20 -1.36885 -0.00009 0.00015 -0.00006 0.00009 -1.36877 D21 -1.14549 0.00169 0.00005 -0.00004 0.00001 -1.14548 D22 0.99242 -0.00008 0.00011 -0.00014 -0.00003 0.99239 D23 2.97044 -0.00009 0.00014 -0.00013 0.00000 2.97044 D24 3.02688 -0.00070 -0.00001 -0.00012 -0.00012 3.02676 D25 -1.16285 -0.00070 0.00001 -0.00011 -0.00010 -1.16294 D26 0.94117 -0.00070 0.00001 -0.00011 -0.00009 0.94107 D27 0.93205 0.00034 -0.00015 0.00000 -0.00015 0.93190 D28 3.02550 0.00034 -0.00013 0.00001 -0.00012 3.02538 D29 -1.15367 0.00034 -0.00013 0.00001 -0.00012 -1.15379 D30 -1.08832 0.00036 -0.00015 -0.00002 -0.00016 -1.08849 D31 1.00513 0.00036 -0.00013 -0.00001 -0.00014 1.00499 D32 3.10914 0.00036 -0.00013 -0.00001 -0.00013 3.10901 D33 -0.00470 -0.00000 0.00003 -0.00004 -0.00000 -0.00471 D34 3.14003 -0.00000 -0.00004 -0.00001 -0.00005 3.13999 D35 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D36 -0.00340 -0.00000 -0.00007 0.00002 -0.00005 -0.00345 D37 -0.00109 0.00000 0.00000 0.00001 0.00001 -0.00108 D38 -3.13776 -0.00000 -0.00004 0.00003 -0.00000 -3.13777 D39 3.13734 0.00000 0.00008 -0.00002 0.00006 3.13740 D40 0.00067 0.00000 0.00004 0.00001 0.00004 0.00071 D41 0.00445 -0.00000 -0.00006 0.00005 -0.00001 0.00444 D42 -3.13256 -0.00000 -0.00002 0.00000 -0.00002 -3.13258 D43 3.14113 0.00000 -0.00001 0.00002 0.00000 3.14113 D44 0.00411 -0.00000 0.00002 -0.00002 -0.00000 0.00411 D45 -0.00207 0.00000 0.00007 -0.00007 0.00000 -0.00207 D46 -3.11762 -0.00000 -0.00002 -0.00001 -0.00003 -3.11765 D47 3.13496 0.00000 0.00004 -0.00003 0.00001 3.13497 D48 0.01941 -0.00000 -0.00005 0.00003 -0.00002 0.01939 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000797 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-1.262827D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5006 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3961 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3981 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5273 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0436 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0869 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5273 -DE/DX = 0.0 ! ! R8 R(3,18) 1.097 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0924 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0923 -DE/DX = 0.0 ! ! R11 R(4,6) 1.089 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0933 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3914 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3892 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3931 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3877 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0831 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.2577 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.1621 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.5667 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.0228 -DE/DX = 0.0 ! ! A5 A(1,2,20) 107.4643 -DE/DX = 0.0014 ! ! A6 A(1,2,21) 110.6081 -DE/DX = -0.0014 ! ! A7 A(3,2,20) 110.9778 -DE/DX = 0.0001 ! ! A8 A(3,2,21) 110.8117 -DE/DX = -0.0001 ! ! A9 A(20,2,21) 101.0075 -DE/DX = 0.0 ! ! A10 A(2,3,4) 116.8427 -DE/DX = 0.0 ! ! A11 A(2,3,18) 105.3482 -DE/DX = 0.0 ! ! A12 A(2,3,19) 109.0987 -DE/DX = -0.0001 ! ! A13 A(4,3,18) 110.0417 -DE/DX = -0.0014 ! ! A14 A(4,3,19) 109.018 -DE/DX = 0.0013 ! ! A15 A(18,3,19) 105.9207 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.8594 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.2941 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.7511 -DE/DX = 0.0 ! ! A19 A(5,4,6) 108.305 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.7168 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.7768 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.9268 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.4421 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.6311 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.9778 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.8028 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.2192 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.5917 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2497 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.158 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.329 -DE/DX = 0.0 ! ! A32 A(10,11,14) 119.9972 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.6733 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6068 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.9097 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.4667 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 126.0917 -DE/DX = -0.0008 ! ! D2 D(8,1,2,20) -109.7805 -DE/DX = 0.0004 ! ! D3 D(8,1,2,21) -0.3809 -DE/DX = 0.0004 ! ! D4 D(12,1,2,3) -52.5493 -DE/DX = -0.0008 ! ! D5 D(12,1,2,20) 71.5784 -DE/DX = 0.0004 ! ! D6 D(12,1,2,21) -179.0219 -DE/DX = 0.0004 ! ! D7 D(2,1,8,9) -178.2887 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.8166 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.4014 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.4933 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 178.4431 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -3.0556 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.207 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 178.2943 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 168.0001 -DE/DX = 0.0036 ! ! D16 D(1,2,3,18) -69.5068 -DE/DX = 0.0019 ! ! D17 D(1,2,3,19) 43.8252 -DE/DX = 0.0018 ! ! D18 D(20,2,3,4) 45.7454 -DE/DX = 0.0017 ! ! D19 D(20,2,3,18) 168.2385 -DE/DX = -0.0001 ! ! D20 D(20,2,3,19) -78.4295 -DE/DX = -0.0001 ! ! D21 D(21,2,3,4) -65.6316 -DE/DX = 0.0017 ! ! D22 D(21,2,3,18) 56.8615 -DE/DX = -0.0001 ! ! D23 D(21,2,3,19) 170.1935 -DE/DX = -0.0001 ! ! D24 D(2,3,4,5) 173.4277 -DE/DX = -0.0007 ! ! D25 D(2,3,4,6) -66.6263 -DE/DX = -0.0007 ! ! D26 D(2,3,4,7) 53.9249 -DE/DX = -0.0007 ! ! D27 D(18,3,4,5) 53.4024 -DE/DX = 0.0003 ! ! D28 D(18,3,4,6) 173.3484 -DE/DX = 0.0003 ! ! D29 D(18,3,4,7) -66.1004 -DE/DX = 0.0003 ! ! D30 D(19,3,4,5) -62.3563 -DE/DX = 0.0004 ! ! D31 D(19,3,4,6) 57.5897 -DE/DX = 0.0004 ! ! D32 D(19,3,4,7) 178.1408 -DE/DX = 0.0004 ! ! D33 D(1,8,9,10) -0.2695 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.9107 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.625 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.1948 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.0627 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.7805 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.7563 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) 0.0384 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.2552 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.4825 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.9734 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.2356 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) -0.1187 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.6266 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.6199 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 1.112 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01747715 RMS(Int)= 0.00824294 Iteration 2 RMS(Cart)= 0.00022842 RMS(Int)= 0.00824196 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00824196 Iteration 1 RMS(Cart)= 0.01135281 RMS(Int)= 0.00536129 Iteration 2 RMS(Cart)= 0.00738012 RMS(Int)= 0.00593954 Iteration 3 RMS(Cart)= 0.00479880 RMS(Int)= 0.00682239 Iteration 4 RMS(Cart)= 0.00312092 RMS(Int)= 0.00753945 Iteration 5 RMS(Cart)= 0.00202997 RMS(Int)= 0.00804980 Iteration 6 RMS(Cart)= 0.00132050 RMS(Int)= 0.00839684 Iteration 7 RMS(Cart)= 0.00085904 RMS(Int)= 0.00862817 Iteration 8 RMS(Cart)= 0.00055886 RMS(Int)= 0.00878082 Iteration 9 RMS(Cart)= 0.00036358 RMS(Int)= 0.00888100 Iteration 10 RMS(Cart)= 0.00023655 RMS(Int)= 0.00894653 Iteration 11 RMS(Cart)= 0.00015390 RMS(Int)= 0.00898930 Iteration 12 RMS(Cart)= 0.00010013 RMS(Int)= 0.00901720 Iteration 13 RMS(Cart)= 0.00006514 RMS(Int)= 0.00903537 Iteration 14 RMS(Cart)= 0.00004238 RMS(Int)= 0.00904720 Iteration 15 RMS(Cart)= 0.00002757 RMS(Int)= 0.00905491 Iteration 16 RMS(Cart)= 0.00001794 RMS(Int)= 0.00905992 Iteration 17 RMS(Cart)= 0.00001167 RMS(Int)= 0.00906318 Iteration 18 RMS(Cart)= 0.00000759 RMS(Int)= 0.00906531 Iteration 19 RMS(Cart)= 0.00000494 RMS(Int)= 0.00906669 Iteration 20 RMS(Cart)= 0.00000321 RMS(Int)= 0.00906759 Iteration 21 RMS(Cart)= 0.00000209 RMS(Int)= 0.00906817 Iteration 22 RMS(Cart)= 0.00000136 RMS(Int)= 0.00906855 Iteration 23 RMS(Cart)= 0.00000089 RMS(Int)= 0.00906880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135284 0.072144 -0.365473 2 6 0 0.514942 0.401856 1.048356 3 6 0 1.927354 -0.015737 1.452654 4 6 0 2.409013 0.423456 2.834303 5 1 0 3.368541 -0.047281 3.059780 6 1 0 2.538198 1.503844 2.883246 7 1 0 1.704590 0.135430 3.619532 8 6 0 -1.012216 -0.686179 -0.604699 9 6 0 -1.377256 -1.041893 -1.899385 10 6 0 -0.598526 -0.636936 -2.976228 11 6 0 0.545008 0.125930 -2.749908 12 6 0 0.909310 0.476155 -1.457442 13 1 0 1.788668 1.088399 -1.299112 14 1 0 1.152600 0.452421 -3.585596 15 1 0 -0.880619 -0.908441 -3.986452 16 1 0 -2.270835 -1.632179 -2.064041 17 1 0 -1.627591 -1.000181 0.231360 18 1 0 1.923270 -1.112612 1.433660 19 1 0 2.626453 0.295313 0.672993 20 35 0 0.204198 2.390998 1.399325 21 1 0 -0.220825 -0.043480 1.712954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500588 0.000000 3 C 2.554373 1.527333 0.000000 4 C 3.941044 2.603378 1.527691 0.000000 5 H 4.711748 3.520025 2.158905 1.092304 0.000000 6 H 4.286950 2.945295 2.174592 1.089185 1.768226 7 H 4.283339 2.845557 2.183537 1.093506 1.765060 8 C 1.396080 2.499725 3.650105 4.976227 5.746968 9 C 2.425230 3.788668 4.817635 6.236256 6.935789 10 C 2.803090 4.303043 5.136239 6.628121 7.246979 11 C 2.419979 3.808393 4.426339 5.894613 6.461797 12 C 1.398119 2.537729 3.122023 4.546533 5.169826 13 H 2.153633 2.757594 2.968260 4.232268 4.773437 14 H 3.398342 4.677892 5.118923 6.541752 7.022899 15 H 3.886527 5.386442 6.185912 7.688844 8.273230 16 H 3.402831 4.645952 5.710063 7.079575 7.782545 17 H 2.147981 2.687683 3.885656 5.009613 5.819735 18 H 2.799539 2.103678 1.097047 2.134772 2.422397 19 H 2.708161 2.147260 1.092411 2.175997 2.522859 20 Br 2.914850 2.043631 2.960487 3.285056 4.326128 21 H 2.111881 1.086908 2.164070 2.896809 3.833733 6 7 8 9 10 6 H 0.000000 7 H 1.763399 0.000000 8 C 5.437592 5.089225 0.000000 9 C 6.684693 6.429799 1.391402 0.000000 10 C 6.982508 7.028865 2.407844 1.389245 0.000000 11 C 6.132201 6.474141 2.772433 2.404641 1.393145 12 C 4.748789 5.150168 2.402176 2.779958 2.412312 13 H 4.269251 5.010816 3.387667 3.862843 3.389425 14 H 6.698604 7.233191 3.855980 3.387691 2.150458 15 H 8.043642 8.100862 3.391603 2.149490 1.083440 16 H 7.578726 7.157615 2.146792 1.083528 2.149235 17 H 5.536826 4.885975 1.084564 2.145806 3.388148 18 H 3.053732 2.526552 3.599143 4.691233 5.102238 19 H 2.520626 3.091518 3.979414 4.943171 4.958466 20 Br 2.904586 3.502583 3.868436 5.016695 5.381284 21 H 3.372833 2.715562 2.531971 3.922137 4.741654 11 12 13 14 15 11 C 0.000000 12 C 1.387748 0.000000 13 H 2.139591 1.083136 0.000000 14 H 1.083577 2.142147 2.457043 0.000000 15 H 2.152062 3.393647 4.281853 2.479235 0.000000 16 H 3.389739 3.863464 4.946335 4.287259 2.480355 17 H 3.856977 3.386368 4.286647 4.940513 4.284428 18 H 4.575569 3.451198 3.511496 5.313773 6.105824 19 H 4.009658 2.742269 2.284746 4.509158 5.954746 20 Br 4.739496 3.510687 3.389524 5.432033 6.408566 21 H 4.531263 3.405677 3.793647 5.496075 5.802302 16 17 18 19 20 16 H 0.000000 17 H 2.466182 0.000000 18 H 5.485834 3.750570 0.000000 19 H 5.932117 4.468807 1.747950 0.000000 20 Br 5.857188 4.027368 3.902777 3.284323 0.000000 21 H 4.581724 2.255967 2.412093 3.050130 2.491123 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6303214 0.5423584 0.4817512 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 742.0890815739 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.10D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.005373 0.036614 0.015663 Rot= 0.999998 0.001535 -0.000454 0.001239 Ang= 0.23 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83542584 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000488582 0.000803626 -0.000324315 2 6 -0.001820175 -0.001654234 0.001650951 3 6 -0.000773693 -0.001000637 -0.000232840 4 6 -0.000183393 0.000963870 -0.000532088 5 1 -0.000022371 0.000156883 -0.000074747 6 1 0.000181610 0.000313502 0.000629617 7 1 -0.000218440 -0.000182548 -0.000717029 8 6 -0.000069628 0.000113294 -0.000005977 9 6 0.000089753 -0.000101566 0.000211851 10 6 0.000201182 0.000132337 0.000016285 11 6 0.000081700 -0.000085107 -0.000302846 12 6 -0.000312188 0.000171258 0.000011495 13 1 0.000085818 0.000054425 0.000110280 14 1 -0.000019097 -0.000029662 -0.000035293 15 1 -0.000003055 0.000018605 0.000016257 16 1 0.000018620 0.000011398 0.000023435 17 1 -0.000057977 0.000026411 -0.000005845 18 1 -0.000924777 -0.000373984 -0.002927998 19 1 0.001470076 0.001278452 0.002139234 20 35 0.000834556 -0.001866785 -0.002241437 21 1 0.000952898 0.001250462 0.002591008 ------------------------------------------------------------------- Cartesian Forces: Max 0.002927998 RMS 0.000895769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002333328 RMS 0.000723528 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 30 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00294 0.00299 0.01416 0.01652 0.02058 Eigenvalues --- 0.02139 0.02197 0.02249 0.02301 0.02550 Eigenvalues --- 0.02705 0.02857 0.03381 0.04322 0.05336 Eigenvalues --- 0.05470 0.05942 0.08091 0.09761 0.11725 Eigenvalues --- 0.12253 0.13198 0.14307 0.14883 0.15478 Eigenvalues --- 0.15896 0.15964 0.16019 0.16530 0.18389 Eigenvalues --- 0.20716 0.21966 0.22135 0.22699 0.23079 Eigenvalues --- 0.25757 0.28612 0.31706 0.32545 0.33796 Eigenvalues --- 0.34244 0.34608 0.34727 0.35035 0.35255 Eigenvalues --- 0.35453 0.35574 0.35596 0.35639 0.35953 Eigenvalues --- 0.37346 0.42620 0.42814 0.46309 0.47323 Eigenvalues --- 0.485711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.05644311D-03 EMin= 2.94252407D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02583994 RMS(Int)= 0.00054438 Iteration 2 RMS(Cart)= 0.00056572 RMS(Int)= 0.00011678 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00011678 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83570 -0.00010 0.00000 -0.00020 -0.00020 2.83550 R2 2.63821 -0.00014 0.00000 -0.00016 -0.00016 2.63805 R3 2.64206 0.00005 0.00000 -0.00010 -0.00010 2.64197 R4 2.88624 -0.00121 0.00000 -0.00420 -0.00420 2.88205 R5 3.86190 -0.00233 0.00000 -0.00558 -0.00558 3.85632 R6 2.05396 0.00043 0.00000 0.00065 0.00065 2.05460 R7 2.88692 -0.00034 0.00000 -0.00113 -0.00113 2.88579 R8 2.07312 0.00043 0.00000 0.00041 0.00041 2.07353 R9 2.06436 -0.00022 0.00000 0.00016 0.00016 2.06452 R10 2.06416 -0.00010 0.00000 -0.00027 -0.00027 2.06389 R11 2.05826 0.00036 0.00000 0.00009 0.00009 2.05835 R12 2.06643 -0.00033 0.00000 0.00006 0.00006 2.06648 R13 2.62937 -0.00013 0.00000 -0.00016 -0.00016 2.62921 R14 2.04953 0.00002 0.00000 0.00000 0.00000 2.04953 R15 2.62529 0.00019 0.00000 0.00013 0.00013 2.62542 R16 2.04757 -0.00003 0.00000 -0.00003 -0.00003 2.04754 R17 2.63266 -0.00015 0.00000 -0.00019 -0.00019 2.63247 R18 2.04741 -0.00002 0.00000 -0.00005 -0.00005 2.04735 R19 2.62246 0.00011 0.00000 0.00010 0.00010 2.62257 R20 2.04766 0.00001 0.00000 -0.00002 -0.00002 2.04765 R21 2.04683 0.00012 0.00000 -0.00007 -0.00007 2.04676 A1 2.08146 0.00016 0.00000 0.00009 0.00008 2.08154 A2 2.13212 -0.00024 0.00000 -0.00038 -0.00038 2.13175 A3 2.06937 0.00008 0.00000 0.00024 0.00024 2.06961 A4 2.00788 -0.00007 0.00000 0.00073 0.00034 2.00822 A5 1.91474 -0.00164 0.00000 -0.03056 -0.03068 1.88405 A6 1.89105 0.00196 0.00000 0.03548 0.03546 1.92651 A7 1.94043 0.00063 0.00000 -0.00984 -0.01021 1.93023 A8 1.93063 -0.00124 0.00000 0.00087 0.00055 1.93118 A9 1.76284 0.00045 0.00000 0.00487 0.00519 1.76803 A10 2.04021 -0.00177 0.00000 -0.01047 -0.01071 2.02950 A11 1.83936 -0.00118 0.00000 -0.00075 -0.00081 1.83855 A12 1.90184 0.00232 0.00000 0.00663 0.00615 1.90799 A13 1.87997 0.00233 0.00000 0.03660 0.03677 1.91674 A14 1.94105 -0.00128 0.00000 -0.02948 -0.02951 1.91153 A15 1.84909 -0.00030 0.00000 0.00097 0.00125 1.85034 A16 1.91745 0.00004 0.00000 0.00257 0.00257 1.92002 A17 1.94250 0.00111 0.00000 0.00130 0.00130 1.94380 A18 1.95046 -0.00122 0.00000 -0.00344 -0.00344 1.94703 A19 1.89021 -0.00038 0.00000 -0.00056 -0.00056 1.88965 A20 1.87983 0.00043 0.00000 -0.00024 -0.00024 1.87959 A21 1.88116 0.00002 0.00000 0.00034 0.00034 1.88151 A22 2.11058 -0.00014 0.00000 -0.00024 -0.00024 2.11034 A23 2.08465 0.00010 0.00000 0.00016 0.00016 2.08480 A24 2.08796 0.00004 0.00000 0.00009 0.00009 2.08804 A25 2.09401 0.00009 0.00000 0.00012 0.00012 2.09413 A26 2.09098 -0.00007 0.00000 -0.00005 -0.00005 2.09092 A27 2.09819 -0.00003 0.00000 -0.00006 -0.00006 2.09813 A28 2.08726 0.00008 0.00000 0.00006 0.00006 2.08732 A29 2.09873 -0.00004 0.00000 -0.00011 -0.00011 2.09863 A30 2.09718 -0.00004 0.00000 0.00004 0.00004 2.09723 A31 2.10014 -0.00022 0.00000 -0.00015 -0.00015 2.09999 A32 2.09436 0.00006 0.00000 0.00012 0.00012 2.09447 A33 2.08868 0.00016 0.00000 0.00003 0.00003 2.08871 A34 2.10499 0.00010 0.00000 -0.00003 -0.00003 2.10495 A35 2.09282 -0.00015 0.00000 0.00002 0.00002 2.09284 A36 2.08509 0.00005 0.00000 0.00003 0.00003 2.08511 D1 2.17657 0.00011 0.00000 0.02268 0.02270 2.19927 D2 -1.90362 -0.00048 0.00000 -0.01580 -0.01554 -1.91916 D3 0.00602 0.00024 0.00000 -0.00711 -0.00739 -0.00137 D4 -0.94131 0.00011 0.00000 0.02502 0.02504 -0.91627 D5 1.26169 -0.00048 0.00000 -0.01346 -0.01320 1.24848 D6 -3.11186 0.00023 0.00000 -0.00477 -0.00505 -3.11691 D7 -3.11174 0.00010 0.00000 0.00280 0.00280 -3.10894 D8 0.03169 0.00005 0.00000 0.00250 0.00250 0.03420 D9 0.00700 0.00010 0.00000 0.00054 0.00054 0.00754 D10 -3.13275 0.00005 0.00000 0.00024 0.00024 -3.13251 D11 3.11443 -0.00009 0.00000 -0.00315 -0.00315 3.11128 D12 -0.05328 -0.00002 0.00000 -0.00237 -0.00237 -0.05566 D13 -0.00361 -0.00009 0.00000 -0.00082 -0.00082 -0.00443 D14 3.11186 -0.00002 0.00000 -0.00005 -0.00005 3.11182 D15 3.03687 -0.00089 0.00000 0.00000 0.00001 3.03688 D16 -1.15946 0.00014 0.00000 0.03974 0.03975 -1.11971 D17 0.81836 0.00025 0.00000 0.04345 0.04355 0.86191 D18 0.84713 0.00088 0.00000 0.04959 0.04954 0.89668 D19 2.93399 0.00191 0.00000 0.08933 0.08929 3.02328 D20 -1.37138 0.00202 0.00000 0.09305 0.09308 -1.27829 D21 -1.09671 0.00068 0.00000 0.04869 0.04864 -1.04807 D22 0.99015 0.00171 0.00000 0.08842 0.08838 1.07853 D23 2.96797 0.00182 0.00000 0.09214 0.09218 3.06014 D24 3.00638 -0.00062 0.00000 0.01881 0.01869 3.02507 D25 -1.18338 -0.00036 0.00000 0.02064 0.02052 -1.16286 D26 0.92083 -0.00041 0.00000 0.01962 0.01950 0.94033 D27 0.94135 0.00028 0.00000 -0.00095 -0.00105 0.94030 D28 3.03478 0.00054 0.00000 0.00088 0.00078 3.03556 D29 -1.14420 0.00050 0.00000 -0.00014 -0.00025 -1.14444 D30 -1.07764 -0.00003 0.00000 -0.00755 -0.00732 -1.08496 D31 1.01579 0.00024 0.00000 -0.00572 -0.00549 1.01030 D32 3.12000 0.00019 0.00000 -0.00674 -0.00652 3.11348 D33 -0.00471 -0.00006 0.00000 -0.00005 -0.00005 -0.00476 D34 3.13999 -0.00004 0.00000 0.00015 0.00015 3.14014 D35 3.13504 -0.00000 0.00000 0.00025 0.00025 3.13529 D36 -0.00345 0.00001 0.00000 0.00045 0.00045 -0.00300 D37 -0.00108 0.00000 0.00000 -0.00016 -0.00016 -0.00124 D38 -3.13777 0.00001 0.00000 0.00008 0.00008 -3.13769 D39 3.13740 -0.00002 0.00000 -0.00036 -0.00036 3.13704 D40 0.00071 -0.00000 0.00000 -0.00012 -0.00012 0.00059 D41 0.00444 0.00001 0.00000 -0.00013 -0.00013 0.00431 D42 -3.13258 0.00000 0.00000 -0.00019 -0.00019 -3.13277 D43 3.14113 -0.00001 0.00000 -0.00036 -0.00036 3.14077 D44 0.00411 -0.00001 0.00000 -0.00042 -0.00042 0.00368 D45 -0.00207 0.00004 0.00000 0.00063 0.00063 -0.00144 D46 -3.11765 -0.00003 0.00000 -0.00014 -0.00014 -3.11780 D47 3.13497 0.00004 0.00000 0.00069 0.00069 3.13566 D48 0.01939 -0.00003 0.00000 -0.00009 -0.00009 0.01930 Item Value Threshold Converged? Maximum Force 0.002329 0.000450 NO RMS Force 0.000712 0.000300 NO Maximum Displacement 0.104596 0.001800 NO RMS Displacement 0.025843 0.001200 NO Predicted change in Energy=-5.541662D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133105 0.063421 -0.360069 2 6 0 0.515020 0.384106 1.055118 3 6 0 1.932572 -0.017943 1.448658 4 6 0 2.399791 0.421088 2.834652 5 1 0 3.375030 -0.017615 3.056611 6 1 0 2.490383 1.504684 2.898211 7 1 0 1.704579 0.097411 3.614226 8 6 0 -1.020394 -0.684446 -0.602838 9 6 0 -1.385804 -1.034352 -1.898912 10 6 0 -0.601490 -0.633954 -2.973495 11 6 0 0.547941 0.118718 -2.743566 12 6 0 0.912455 0.463488 -1.449635 13 1 0 1.796676 1.067824 -1.288279 14 1 0 1.160067 0.441502 -3.577371 15 1 0 -0.884061 -0.901013 -3.984738 16 1 0 -2.284172 -1.616441 -2.066548 17 1 0 -1.639966 -0.995015 0.231404 18 1 0 1.953916 -1.112743 1.378310 19 1 0 2.634112 0.346306 0.694527 20 35 0 0.229134 2.383620 1.345932 21 1 0 -0.209334 -0.037618 1.747628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500483 0.000000 3 C 2.552684 1.525113 0.000000 4 C 3.933450 2.592387 1.527095 0.000000 5 H 4.710663 3.513831 2.160138 1.092161 0.000000 6 H 4.272047 2.924850 2.175029 1.089233 1.767791 7 H 4.273839 2.836596 2.180590 1.093537 1.764815 8 C 1.395995 2.499623 3.656893 4.973550 5.758123 9 C 2.424918 3.788330 4.821922 6.233431 6.946690 10 C 2.802849 4.302646 5.133846 6.622339 7.249466 11 C 2.419960 3.808085 4.417082 5.885345 6.453919 12 C 1.398068 2.537329 3.110067 4.535314 5.157711 13 H 2.153571 2.757103 2.947572 4.216701 4.748415 14 H 3.398328 4.677535 5.105763 6.530801 7.009035 15 H 3.886257 5.386010 6.183448 7.683470 8.276524 16 H 3.402534 4.645692 5.717761 7.079038 7.799331 17 H 2.148001 2.687833 3.898642 5.010178 5.838432 18 H 2.778610 2.101292 1.097266 2.161567 2.456739 19 H 2.728961 2.149884 1.092496 2.154212 2.502167 20 Br 2.881489 2.040677 2.946143 3.283226 4.311498 21 H 2.137723 1.087250 2.162760 2.863488 3.815953 6 7 8 9 10 6 H 0.000000 7 H 1.763685 0.000000 8 C 5.419888 5.081378 0.000000 9 C 6.669627 6.420751 1.391319 0.000000 10 C 6.972115 7.017899 2.407913 1.389315 0.000000 11 C 6.125654 6.462181 2.772627 2.404658 1.393045 12 C 4.741066 5.138497 2.402232 2.779814 2.412169 13 H 4.266002 4.998473 3.387648 3.862667 3.389278 14 H 6.695764 7.220385 3.856166 3.387747 2.150432 15 H 8.034255 8.089633 3.391569 2.149465 1.083412 16 H 7.562184 7.149728 2.146671 1.083510 2.149244 17 H 5.515446 4.880867 1.084565 2.145785 3.388240 18 H 3.073894 2.554596 3.599292 4.679749 5.069275 19 H 2.493736 3.074186 4.012607 4.979143 4.988428 20 Br 2.880164 3.542435 3.843442 4.981924 5.334148 21 H 3.315269 2.676842 2.569221 3.959143 4.774768 11 12 13 14 15 11 C 0.000000 12 C 1.387802 0.000000 13 H 2.139627 1.083100 0.000000 14 H 1.083568 2.142209 2.457131 0.000000 15 H 2.151974 3.393536 4.281771 2.479265 0.000000 16 H 3.389689 3.863303 4.946140 4.287249 2.480242 17 H 3.857173 3.386440 4.286636 4.940702 4.284400 18 H 4.525828 3.400944 3.448230 5.254013 6.071345 19 H 4.027951 2.752320 2.270111 4.520065 5.985722 20 Br 4.685660 3.459628 3.335802 5.373767 6.359565 21 H 4.557272 3.425202 3.803000 5.519097 5.836158 16 17 18 19 20 16 H 0.000000 17 H 2.466121 0.000000 18 H 5.484719 3.774287 0.000000 19 H 5.972053 4.503484 1.749014 0.000000 20 Br 5.827710 4.018816 3.898778 3.218523 0.000000 21 H 4.620127 2.293960 2.443755 3.056403 2.493192 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6337835 0.5488556 0.4875355 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 744.4773682119 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.08D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.001161 -0.004859 -0.021915 Rot= 0.999982 0.003749 0.000792 0.004702 Ang= 0.70 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83597657 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000998427 -0.002656817 0.000889094 2 6 0.000852796 0.002602565 -0.000796010 3 6 0.001055139 0.002134840 -0.001340145 4 6 -0.001079489 -0.002469165 0.001157001 5 1 0.000015200 0.000034310 -0.000008818 6 1 -0.000013146 0.000061278 -0.000005839 7 1 0.000029502 -0.000010009 -0.000031039 8 6 0.000005458 -0.000003311 0.000017985 9 6 -0.000006793 0.000006595 -0.000037308 10 6 -0.000013693 -0.000001105 0.000015478 11 6 0.000012695 -0.000013830 -0.000006646 12 6 -0.000003063 0.000028776 0.000015767 13 1 0.000011669 -0.000007900 0.000030127 14 1 -0.000009679 -0.000004162 -0.000005775 15 1 0.000002030 -0.000003824 -0.000004117 16 1 0.000000086 0.000002338 -0.000001059 17 1 0.000003995 0.000003828 -0.000003815 18 1 0.000083062 0.000031426 -0.000078578 19 1 0.000048939 0.000088360 0.000115880 20 35 -0.000001940 0.000017020 0.000013120 21 1 0.000005661 0.000158789 0.000064697 ------------------------------------------------------------------- Cartesian Forces: Max 0.002656817 RMS 0.000725148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002588330 RMS 0.000429194 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 30 out of 61 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= -5.51D-04 DEPred=-5.54D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.21D-01 DXNew= 1.3931D+00 6.6387D-01 Trust test= 9.94D-01 RLast= 2.21D-01 DXMaxT set to 8.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.00299 0.01424 0.01651 0.02058 Eigenvalues --- 0.02139 0.02197 0.02249 0.02301 0.02549 Eigenvalues --- 0.02705 0.02857 0.03384 0.04304 0.05331 Eigenvalues --- 0.05496 0.06033 0.08077 0.09772 0.11688 Eigenvalues --- 0.12219 0.13195 0.14317 0.14895 0.15465 Eigenvalues --- 0.15897 0.15964 0.16019 0.16541 0.18338 Eigenvalues --- 0.20753 0.21970 0.22132 0.22691 0.23075 Eigenvalues --- 0.25748 0.28610 0.31699 0.32520 0.33798 Eigenvalues --- 0.34254 0.34608 0.34726 0.35019 0.35248 Eigenvalues --- 0.35453 0.35574 0.35595 0.35639 0.35945 Eigenvalues --- 0.37349 0.42620 0.42807 0.46308 0.47322 Eigenvalues --- 0.485721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.45597333D-06 EMin= 2.94331067D-03 Quartic linear search produced a step of 0.03893. Iteration 1 RMS(Cart)= 0.00393784 RMS(Int)= 0.00001258 Iteration 2 RMS(Cart)= 0.00001238 RMS(Int)= 0.00000499 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000499 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83550 -0.00004 -0.00001 -0.00029 -0.00029 2.83521 R2 2.63805 0.00000 -0.00001 0.00003 0.00002 2.63807 R3 2.64197 -0.00002 -0.00000 -0.00003 -0.00004 2.64193 R4 2.88205 0.00011 -0.00016 0.00042 0.00026 2.88231 R5 3.85632 0.00002 -0.00022 0.00138 0.00116 3.85748 R6 2.05460 -0.00002 0.00003 -0.00014 -0.00011 2.05449 R7 2.88579 0.00000 -0.00004 0.00018 0.00014 2.88593 R8 2.07353 -0.00002 0.00002 -0.00023 -0.00021 2.07332 R9 2.06452 -0.00002 0.00001 0.00000 0.00001 2.06453 R10 2.06389 -0.00000 -0.00001 0.00001 -0.00000 2.06388 R11 2.05835 0.00006 0.00000 0.00006 0.00007 2.05842 R12 2.06648 -0.00004 0.00000 -0.00004 -0.00004 2.06645 R13 2.62921 0.00003 -0.00001 0.00004 0.00003 2.62924 R14 2.04953 -0.00001 0.00000 -0.00003 -0.00003 2.04950 R15 2.62542 -0.00001 0.00001 -0.00002 -0.00002 2.62541 R16 2.04754 -0.00000 -0.00000 -0.00000 -0.00000 2.04754 R17 2.63247 0.00001 -0.00001 0.00000 -0.00001 2.63247 R18 2.04735 0.00000 -0.00000 0.00002 0.00001 2.04737 R19 2.62257 0.00002 0.00000 0.00004 0.00004 2.62261 R20 2.04765 -0.00000 -0.00000 -0.00001 -0.00001 2.04764 R21 2.04676 0.00001 -0.00000 -0.00002 -0.00002 2.04674 A1 2.08154 0.00006 0.00000 0.00013 0.00013 2.08167 A2 2.13175 -0.00007 -0.00001 -0.00018 -0.00019 2.13155 A3 2.06961 0.00001 0.00001 0.00006 0.00007 2.06968 A4 2.00822 -0.00000 0.00001 0.00056 0.00056 2.00878 A5 1.88405 0.00102 -0.00119 0.00020 -0.00100 1.88305 A6 1.92651 -0.00095 0.00138 -0.00002 0.00136 1.92787 A7 1.93023 0.00006 -0.00040 -0.00029 -0.00070 1.92953 A8 1.93118 -0.00005 0.00002 0.00070 0.00071 1.93189 A9 1.76803 -0.00006 0.00020 -0.00142 -0.00121 1.76682 A10 2.02950 -0.00018 -0.00042 -0.00074 -0.00117 2.02832 A11 1.83855 0.00014 -0.00003 0.00175 0.00172 1.84027 A12 1.90799 0.00004 0.00024 -0.00045 -0.00023 1.90776 A13 1.91674 -0.00095 0.00143 0.00011 0.00155 1.91829 A14 1.91153 0.00094 -0.00115 -0.00067 -0.00183 1.90971 A15 1.85034 -0.00003 0.00005 0.00017 0.00023 1.85057 A16 1.92002 0.00002 0.00010 0.00009 0.00019 1.92021 A17 1.94380 -0.00002 0.00005 -0.00046 -0.00041 1.94339 A18 1.94703 -0.00001 -0.00013 0.00031 0.00017 1.94720 A19 1.88965 -0.00000 -0.00002 -0.00007 -0.00010 1.88955 A20 1.87959 0.00000 -0.00001 0.00005 0.00004 1.87963 A21 1.88151 0.00001 0.00001 0.00010 0.00011 1.88162 A22 2.11034 -0.00001 -0.00001 -0.00003 -0.00004 2.11030 A23 2.08480 0.00000 0.00001 -0.00002 -0.00001 2.08479 A24 2.08804 0.00001 0.00000 0.00005 0.00006 2.08810 A25 2.09413 -0.00000 0.00000 -0.00002 -0.00002 2.09411 A26 2.09092 0.00000 -0.00000 0.00007 0.00007 2.09099 A27 2.09813 0.00000 -0.00000 -0.00005 -0.00005 2.09808 A28 2.08732 0.00000 0.00000 0.00004 0.00004 2.08736 A29 2.09863 -0.00000 -0.00000 -0.00006 -0.00006 2.09857 A30 2.09723 -0.00000 0.00000 0.00002 0.00002 2.09725 A31 2.09999 -0.00000 -0.00001 0.00001 -0.00000 2.09999 A32 2.09447 -0.00001 0.00000 -0.00007 -0.00007 2.09441 A33 2.08871 0.00001 0.00000 0.00006 0.00007 2.08877 A34 2.10495 -0.00000 -0.00000 -0.00005 -0.00005 2.10490 A35 2.09284 -0.00003 0.00000 -0.00011 -0.00011 2.09273 A36 2.08511 0.00003 0.00000 0.00016 0.00016 2.08528 D1 2.19927 -0.00058 0.00088 0.00354 0.00442 2.20369 D2 -1.91916 0.00030 -0.00061 0.00371 0.00312 -1.91604 D3 -0.00137 0.00030 -0.00029 0.00214 0.00184 0.00048 D4 -0.91627 -0.00058 0.00097 0.00302 0.00400 -0.91227 D5 1.24848 0.00030 -0.00051 0.00320 0.00269 1.25118 D6 -3.11691 0.00030 -0.00020 0.00163 0.00142 -3.11549 D7 -3.10894 -0.00000 0.00011 -0.00067 -0.00056 -3.10950 D8 0.03420 0.00000 0.00010 -0.00049 -0.00039 0.03380 D9 0.00754 -0.00000 0.00002 -0.00018 -0.00016 0.00738 D10 -3.13251 0.00000 0.00001 0.00000 0.00001 -3.13250 D11 3.11128 -0.00000 -0.00012 0.00053 0.00040 3.11169 D12 -0.05566 0.00001 -0.00009 0.00078 0.00069 -0.05496 D13 -0.00443 -0.00000 -0.00003 0.00001 -0.00002 -0.00445 D14 3.11182 0.00001 -0.00000 0.00027 0.00027 3.11209 D15 3.03688 0.00259 0.00000 0.00000 -0.00000 3.03688 D16 -1.11971 0.00136 0.00155 0.00099 0.00253 -1.11718 D17 0.86191 0.00141 0.00170 0.00186 0.00356 0.86547 D18 0.89668 0.00118 0.00193 -0.00045 0.00147 0.89815 D19 3.02328 -0.00005 0.00348 0.00053 0.00401 3.02728 D20 -1.27829 0.00000 0.00362 0.00141 0.00503 -1.27326 D21 -1.04807 0.00125 0.00189 0.00103 0.00292 -1.04516 D22 1.07853 0.00002 0.00344 0.00201 0.00545 1.08398 D23 3.06014 0.00007 0.00359 0.00288 0.00647 3.06662 D24 3.02507 -0.00044 0.00073 0.00558 0.00630 3.03137 D25 -1.16286 -0.00045 0.00080 0.00525 0.00604 -1.15682 D26 0.94033 -0.00045 0.00076 0.00526 0.00601 0.94634 D27 0.94030 0.00024 -0.00004 0.00371 0.00366 0.94396 D28 3.03556 0.00023 0.00003 0.00338 0.00340 3.03896 D29 -1.14444 0.00022 -0.00001 0.00339 0.00338 -1.14107 D30 -1.08496 0.00027 -0.00029 0.00383 0.00356 -1.08141 D31 1.01030 0.00026 -0.00021 0.00350 0.00329 1.01359 D32 3.11348 0.00026 -0.00025 0.00351 0.00327 3.11675 D33 -0.00476 0.00001 -0.00000 0.00018 0.00017 -0.00458 D34 3.14014 0.00000 0.00001 0.00004 0.00004 3.14018 D35 3.13529 0.00000 0.00001 -0.00001 0.00000 3.13529 D36 -0.00300 -0.00000 0.00002 -0.00014 -0.00013 -0.00313 D37 -0.00124 -0.00000 -0.00001 -0.00001 -0.00001 -0.00125 D38 -3.13769 -0.00001 0.00000 -0.00014 -0.00013 -3.13782 D39 3.13704 0.00000 -0.00001 0.00013 0.00012 3.13715 D40 0.00059 -0.00000 -0.00000 0.00000 -0.00000 0.00059 D41 0.00431 -0.00000 -0.00001 -0.00015 -0.00016 0.00416 D42 -3.13277 -0.00000 -0.00001 0.00001 -0.00000 -3.13277 D43 3.14077 -0.00000 -0.00001 -0.00003 -0.00004 3.14073 D44 0.00368 0.00000 -0.00002 0.00013 0.00012 0.00380 D45 -0.00144 0.00001 0.00002 0.00015 0.00018 -0.00127 D46 -3.11780 -0.00000 -0.00001 -0.00010 -0.00011 -3.11791 D47 3.13566 0.00000 0.00003 -0.00001 0.00002 3.13567 D48 0.01930 -0.00001 -0.00000 -0.00026 -0.00027 0.01904 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.017639 0.001800 NO RMS Displacement 0.003939 0.001200 NO Predicted change in Energy=-2.023876D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133324 0.061729 -0.359902 2 6 0 0.515531 0.381721 1.055197 3 6 0 1.934021 -0.017970 1.448293 4 6 0 2.399020 0.421708 2.834909 5 1 0 3.377975 -0.009516 3.055152 6 1 0 2.481049 1.505911 2.900332 7 1 0 1.707153 0.091009 3.614484 8 6 0 -1.021897 -0.683367 -0.603077 9 6 0 -1.387914 -1.031953 -1.899354 10 6 0 -0.602371 -0.633161 -2.973626 11 6 0 0.548880 0.116582 -2.743251 12 6 0 0.913902 0.460226 -1.449140 13 1 0 1.799612 1.062217 -1.287256 14 1 0 1.161920 0.438060 -3.576883 15 1 0 -0.885370 -0.899322 -3.984995 16 1 0 -2.287617 -1.611848 -2.067427 17 1 0 -1.642366 -0.992627 0.230964 18 1 0 1.959997 -1.112371 1.375108 19 1 0 2.634948 0.351406 0.696084 20 35 0 0.228017 2.381709 1.345471 21 1 0 -0.208256 -0.039115 1.748746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500328 0.000000 3 C 2.553122 1.525251 0.000000 4 C 3.933164 2.591622 1.527169 0.000000 5 H 4.711202 3.513754 2.160340 1.092160 0.000000 6 H 4.269262 2.920888 2.174827 1.089269 1.767758 7 H 4.274756 2.838032 2.180763 1.093517 1.764824 8 C 1.396008 2.499594 3.659006 4.974295 5.761561 9 C 2.424916 3.788265 4.823915 6.234360 6.950266 10 C 2.802797 4.302454 5.134697 6.622701 7.251086 11 C 2.419927 3.807837 4.416532 5.884894 6.452995 12 C 1.398049 2.537039 3.108767 4.534328 5.155672 13 H 2.153480 2.756633 2.944164 4.214473 4.743032 14 H 3.398323 4.677303 5.104556 6.530065 7.006790 15 H 3.886213 5.385827 6.184364 7.683972 8.278377 16 H 3.402566 4.645722 5.720398 7.080452 7.804307 17 H 2.147991 2.687882 3.901588 5.011354 5.843489 18 H 2.779479 2.102650 1.097153 2.162674 2.459573 19 H 2.730777 2.149840 1.092500 2.152945 2.499510 20 Br 2.880898 2.041292 2.946096 3.282268 4.308503 21 H 2.138514 1.087189 2.163347 2.861817 3.816887 6 7 8 9 10 6 H 0.000000 7 H 1.763767 0.000000 8 C 5.416405 5.082833 0.000000 9 C 6.666830 6.422063 1.391336 0.000000 10 C 6.970401 7.018655 2.407909 1.389306 0.000000 11 C 6.124830 6.462433 2.772653 2.404676 1.393042 12 C 4.739970 5.138662 2.402279 2.779864 2.412185 13 H 4.265808 4.997884 3.387636 3.862711 3.389347 14 H 6.695873 7.220351 3.856187 3.387727 2.150386 15 H 8.032786 8.090365 3.391555 2.149427 1.083419 16 H 7.559049 7.151365 2.146729 1.083509 2.149204 17 H 5.510968 4.882801 1.084550 2.145821 3.388245 18 H 3.074607 2.554772 3.604019 4.683703 5.070193 19 H 2.493046 3.073380 4.016353 4.983312 4.991631 20 Br 2.874155 3.547332 3.841069 4.979278 5.332315 21 H 3.308417 2.677070 2.570630 3.960549 4.775878 11 12 13 14 15 11 C 0.000000 12 C 1.387824 0.000000 13 H 2.139737 1.083089 0.000000 14 H 1.083563 2.142264 2.457359 0.000000 15 H 2.151990 3.393569 4.281887 2.479222 0.000000 16 H 3.389679 3.863352 4.946183 4.287177 2.480133 17 H 3.857182 3.386448 4.286559 4.940707 4.284397 18 H 4.523544 3.397609 3.441328 5.250045 6.072249 19 H 4.029373 2.752422 2.266424 4.520572 5.989112 20 Br 4.685232 3.460114 3.337997 5.373966 6.357567 21 H 4.558018 3.425646 3.802864 5.519728 5.837313 16 17 18 19 20 16 H 0.000000 17 H 2.466249 0.000000 18 H 5.490241 3.781590 0.000000 19 H 5.976872 4.507569 1.749078 0.000000 20 Br 5.824498 4.015793 3.899901 3.215145 0.000000 21 H 4.621731 2.295542 2.448021 3.056864 2.492660 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6339508 0.5490470 0.4877017 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 744.5276904902 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.08D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.000708 -0.001659 -0.000436 Rot= 1.000000 -0.000036 0.000033 -0.000017 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) = -2923.83597878 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001038173 -0.002736802 0.000918571 2 6 0.000975361 0.002736495 -0.000787588 3 6 0.001095579 0.002552893 -0.001302045 4 6 -0.001046434 -0.002597468 0.001193362 5 1 0.000004044 0.000004972 -0.000002519 6 1 -0.000001380 0.000013445 -0.000009169 7 1 0.000015774 -0.000006028 -0.000010859 8 6 -0.000001420 -0.000001260 -0.000012910 9 6 0.000001865 0.000001460 -0.000004647 10 6 -0.000008109 -0.000005972 0.000004579 11 6 0.000010374 0.000005805 0.000002868 12 6 -0.000000727 -0.000002256 -0.000012083 13 1 0.000004140 -0.000001528 0.000000750 14 1 -0.000000799 -0.000003219 -0.000003029 15 1 0.000006631 0.000002163 -0.000001980 16 1 -0.000002192 0.000003399 0.000006090 17 1 0.000000360 -0.000000812 0.000001900 18 1 0.000004896 0.000003328 -0.000001271 19 1 0.000001567 0.000005034 0.000014901 20 35 -0.000013737 0.000011363 0.000005869 21 1 -0.000007621 0.000014986 -0.000000791 ------------------------------------------------------------------- Cartesian Forces: Max 0.002736802 RMS 0.000767938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002734228 RMS 0.000451476 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 30 out of 61 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= -2.21D-06 DEPred=-2.02D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 1.3931D+00 6.0204D-02 Trust test= 1.09D+00 RLast= 2.01D-02 DXMaxT set to 8.28D-01 ITU= 1 1 0 Eigenvalues --- 0.00272 0.00296 0.01406 0.01655 0.02058 Eigenvalues --- 0.02141 0.02197 0.02249 0.02300 0.02548 Eigenvalues --- 0.02704 0.02857 0.03384 0.04309 0.05330 Eigenvalues --- 0.05485 0.05970 0.08064 0.09803 0.11675 Eigenvalues --- 0.12233 0.13186 0.14322 0.14916 0.15508 Eigenvalues --- 0.15897 0.15973 0.16019 0.16546 0.18391 Eigenvalues --- 0.20771 0.21934 0.22061 0.22711 0.23048 Eigenvalues --- 0.25849 0.28599 0.31684 0.32533 0.33798 Eigenvalues --- 0.34289 0.34607 0.34717 0.34996 0.35244 Eigenvalues --- 0.35452 0.35574 0.35595 0.35640 0.35949 Eigenvalues --- 0.37740 0.42620 0.42843 0.46318 0.47321 Eigenvalues --- 0.486021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.48808757D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23430 -0.23430 Iteration 1 RMS(Cart)= 0.00101680 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83521 -0.00000 -0.00007 0.00003 -0.00003 2.83517 R2 2.63807 0.00000 0.00001 0.00000 0.00001 2.63808 R3 2.64193 0.00001 -0.00001 0.00003 0.00002 2.64195 R4 2.88231 0.00005 0.00006 0.00002 0.00008 2.88239 R5 3.85748 0.00001 0.00027 -0.00004 0.00023 3.85771 R6 2.05449 -0.00000 -0.00003 0.00001 -0.00002 2.05447 R7 2.88593 0.00001 0.00003 -0.00001 0.00002 2.88595 R8 2.07332 -0.00000 -0.00005 0.00003 -0.00002 2.07330 R9 2.06453 -0.00001 0.00000 -0.00002 -0.00002 2.06450 R10 2.06388 0.00000 -0.00000 0.00000 0.00000 2.06389 R11 2.05842 0.00001 0.00002 0.00002 0.00003 2.05845 R12 2.06645 -0.00002 -0.00001 -0.00003 -0.00004 2.06641 R13 2.62924 -0.00000 0.00001 -0.00001 -0.00001 2.62924 R14 2.04950 0.00000 -0.00001 0.00001 0.00000 2.04950 R15 2.62541 0.00000 -0.00000 0.00000 -0.00000 2.62541 R16 2.04754 -0.00000 -0.00000 -0.00000 -0.00000 2.04753 R17 2.63247 0.00000 -0.00000 0.00000 0.00000 2.63247 R18 2.04737 -0.00000 0.00000 -0.00000 0.00000 2.04737 R19 2.62261 -0.00000 0.00001 -0.00001 -0.00000 2.62260 R20 2.04764 0.00000 -0.00000 0.00000 0.00000 2.04764 R21 2.04674 0.00000 -0.00000 0.00000 0.00000 2.04674 A1 2.08167 0.00002 0.00003 0.00002 0.00005 2.08173 A2 2.13155 -0.00001 -0.00005 0.00001 -0.00003 2.13152 A3 2.06968 -0.00001 0.00002 -0.00004 -0.00002 2.06966 A4 2.00878 0.00000 0.00013 -0.00001 0.00012 2.00890 A5 1.88305 0.00103 -0.00023 0.00017 -0.00007 1.88299 A6 1.92787 -0.00102 0.00032 -0.00028 0.00004 1.92791 A7 1.92953 0.00011 -0.00016 0.00015 -0.00002 1.92951 A8 1.93189 -0.00007 0.00017 -0.00007 0.00010 1.93199 A9 1.76682 -0.00002 -0.00028 0.00007 -0.00021 1.76661 A10 2.02832 0.00008 -0.00027 0.00039 0.00011 2.02844 A11 1.84027 0.00002 0.00040 -0.00027 0.00014 1.84040 A12 1.90776 -0.00007 -0.00005 -0.00001 -0.00006 1.90770 A13 1.91829 -0.00108 0.00036 -0.00029 0.00008 1.91836 A14 1.90971 0.00099 -0.00043 0.00017 -0.00026 1.90945 A15 1.85057 0.00001 0.00005 -0.00005 0.00001 1.85057 A16 1.92021 0.00000 0.00004 -0.00008 -0.00003 1.92018 A17 1.94339 -0.00001 -0.00010 -0.00004 -0.00013 1.94325 A18 1.94720 0.00000 0.00004 0.00002 0.00006 1.94726 A19 1.88955 0.00000 -0.00002 0.00002 -0.00001 1.88955 A20 1.87963 -0.00000 0.00001 0.00000 0.00001 1.87965 A21 1.88162 0.00001 0.00003 0.00008 0.00010 1.88172 A22 2.11030 0.00000 -0.00001 0.00002 0.00001 2.11031 A23 2.08479 -0.00000 -0.00000 -0.00001 -0.00001 2.08478 A24 2.08810 -0.00000 0.00001 -0.00001 0.00000 2.08810 A25 2.09411 0.00000 -0.00000 0.00000 -0.00000 2.09411 A26 2.09099 -0.00001 0.00002 -0.00006 -0.00004 2.09096 A27 2.09808 0.00001 -0.00001 0.00005 0.00004 2.09812 A28 2.08736 0.00000 0.00001 -0.00000 0.00001 2.08737 A29 2.09857 0.00001 -0.00001 0.00006 0.00004 2.09861 A30 2.09725 -0.00001 0.00000 -0.00005 -0.00005 2.09720 A31 2.09999 -0.00000 -0.00000 -0.00001 -0.00001 2.09998 A32 2.09441 -0.00000 -0.00002 -0.00001 -0.00003 2.09438 A33 2.08877 0.00001 0.00002 0.00002 0.00004 2.08881 A34 2.10490 0.00000 -0.00001 0.00003 0.00001 2.10492 A35 2.09273 -0.00000 -0.00002 0.00002 -0.00000 2.09273 A36 2.08528 -0.00000 0.00004 -0.00005 -0.00001 2.08527 D1 2.20369 -0.00064 0.00104 0.00010 0.00114 2.20483 D2 -1.91604 0.00032 0.00073 0.00042 0.00115 -1.91490 D3 0.00048 0.00033 0.00043 0.00045 0.00088 0.00136 D4 -0.91227 -0.00064 0.00094 0.00018 0.00112 -0.91116 D5 1.25118 0.00032 0.00063 0.00049 0.00112 1.25230 D6 -3.11549 0.00033 0.00033 0.00052 0.00085 -3.11463 D7 -3.10950 0.00000 -0.00013 0.00006 -0.00008 -3.10958 D8 0.03380 0.00000 -0.00009 0.00002 -0.00007 0.03373 D9 0.00738 -0.00000 -0.00004 -0.00002 -0.00005 0.00733 D10 -3.13250 -0.00000 0.00000 -0.00005 -0.00005 -3.13255 D11 3.11169 -0.00000 0.00009 -0.00007 0.00002 3.11171 D12 -0.05496 0.00000 0.00016 -0.00007 0.00010 -0.05487 D13 -0.00445 -0.00000 -0.00000 -0.00000 -0.00000 -0.00445 D14 3.11209 0.00000 0.00006 0.00001 0.00007 3.11216 D15 3.03688 0.00273 -0.00000 0.00000 0.00000 3.03688 D16 -1.11718 0.00141 0.00059 -0.00032 0.00027 -1.11690 D17 0.86547 0.00140 0.00083 -0.00051 0.00032 0.86579 D18 0.89815 0.00127 0.00034 -0.00033 0.00002 0.89817 D19 3.02728 -0.00006 0.00094 -0.00065 0.00029 3.02758 D20 -1.27326 -0.00007 0.00118 -0.00084 0.00034 -1.27292 D21 -1.04516 0.00127 0.00068 -0.00045 0.00023 -1.04493 D22 1.08398 -0.00005 0.00128 -0.00077 0.00051 1.08448 D23 3.06662 -0.00006 0.00152 -0.00096 0.00055 3.06717 D24 3.03137 -0.00051 0.00148 0.00030 0.00178 3.03315 D25 -1.15682 -0.00052 0.00141 0.00025 0.00166 -1.15515 D26 0.94634 -0.00051 0.00141 0.00034 0.00175 0.94809 D27 0.94396 0.00025 0.00086 0.00060 0.00146 0.94542 D28 3.03896 0.00024 0.00080 0.00055 0.00135 3.04031 D29 -1.14107 0.00025 0.00079 0.00064 0.00143 -1.13964 D30 -1.08141 0.00028 0.00083 0.00073 0.00156 -1.07985 D31 1.01359 0.00028 0.00077 0.00067 0.00144 1.01504 D32 3.11675 0.00028 0.00077 0.00076 0.00153 3.11828 D33 -0.00458 0.00000 0.00004 0.00004 0.00008 -0.00451 D34 3.14018 0.00000 0.00001 0.00005 0.00006 3.14024 D35 3.13529 0.00000 0.00000 0.00007 0.00007 3.13537 D36 -0.00313 0.00000 -0.00003 0.00008 0.00005 -0.00307 D37 -0.00125 -0.00000 -0.00000 -0.00004 -0.00004 -0.00130 D38 -3.13782 -0.00000 -0.00003 -0.00004 -0.00007 -3.13789 D39 3.13715 -0.00000 0.00003 -0.00005 -0.00002 3.13713 D40 0.00059 -0.00000 -0.00000 -0.00005 -0.00005 0.00054 D41 0.00416 -0.00000 -0.00004 0.00002 -0.00001 0.00414 D42 -3.13277 -0.00000 -0.00000 -0.00002 -0.00002 -3.13279 D43 3.14073 0.00000 -0.00001 0.00002 0.00001 3.14074 D44 0.00380 -0.00000 0.00003 -0.00003 -0.00000 0.00380 D45 -0.00127 0.00000 0.00004 -0.00000 0.00004 -0.00123 D46 -3.11791 -0.00000 -0.00003 -0.00001 -0.00004 -3.11794 D47 3.13567 0.00000 0.00000 0.00004 0.00005 3.13572 D48 0.01904 -0.00000 -0.00006 0.00003 -0.00003 0.01901 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003826 0.001800 NO RMS Displacement 0.001017 0.001200 YES Predicted change in Energy=-6.558857D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133267 0.061457 -0.359862 2 6 0 0.515469 0.381328 1.055247 3 6 0 1.934198 -0.017734 1.448287 4 6 0 2.399131 0.421871 2.834961 5 1 0 3.379112 -0.007505 3.054254 6 1 0 2.479024 1.506216 2.900977 7 1 0 1.708459 0.089220 3.614735 8 6 0 -1.022368 -0.682951 -0.603208 9 6 0 -1.388421 -1.031315 -1.899531 10 6 0 -0.602446 -0.633067 -2.973689 11 6 0 0.549244 0.115956 -2.743164 12 6 0 0.914259 0.459433 -1.449009 13 1 0 1.800346 1.060839 -1.287012 14 1 0 1.162614 0.436974 -3.576731 15 1 0 -0.885398 -0.899085 -3.985109 16 1 0 -2.288482 -1.610626 -2.067687 17 1 0 -1.643132 -0.991839 0.230751 18 1 0 1.960946 -1.112078 1.374683 19 1 0 2.634913 0.352425 0.696282 20 35 0 0.226987 2.381251 1.345855 21 1 0 -0.208165 -0.039744 1.748797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500309 0.000000 3 C 2.553238 1.525294 0.000000 4 C 3.933311 2.591758 1.527181 0.000000 5 H 4.711311 3.513926 2.160327 1.092161 0.000000 6 H 4.268838 2.920213 2.174757 1.089286 1.767768 7 H 4.275444 2.838932 2.180801 1.093495 1.764816 8 C 1.396013 2.499621 3.659566 4.974766 5.762489 9 C 2.424926 3.788280 4.824420 6.234799 6.951082 10 C 2.802807 4.302447 5.134888 6.622898 7.251223 11 C 2.419945 3.807819 4.416359 5.884823 6.452398 12 C 1.398061 2.537012 3.108422 4.534166 5.154892 13 H 2.153491 2.756596 2.943314 4.213963 4.741355 14 H 3.398355 4.677297 5.104205 6.529855 7.005739 15 H 3.886224 5.385821 6.184552 7.684166 8.278501 16 H 3.402557 4.645722 5.721049 7.081011 7.805504 17 H 2.147988 2.687924 3.902379 5.012023 5.844999 18 H 2.779612 2.102785 1.097143 2.162734 2.460129 19 H 2.730995 2.149821 1.092488 2.152757 2.498682 20 Br 2.880919 2.041413 2.946216 3.282502 4.308211 21 H 2.138519 1.087180 2.163448 2.861963 3.817566 6 7 8 9 10 6 H 0.000000 7 H 1.763830 0.000000 8 C 5.415857 5.083769 0.000000 9 C 6.666414 6.422880 1.391333 0.000000 10 C 6.970201 7.019210 2.407904 1.389306 0.000000 11 C 6.124802 6.462768 2.772657 2.404681 1.393043 12 C 4.739897 5.138999 2.402279 2.779862 2.412178 13 H 4.265937 4.997961 3.387640 3.862709 3.389337 14 H 6.696038 7.220531 3.856192 3.387721 2.150369 15 H 8.032621 8.090888 3.391567 2.149453 1.083419 16 H 7.558534 7.152267 2.146701 1.083507 2.149227 17 H 5.510223 4.883973 1.084550 2.145819 3.388242 18 H 3.074645 2.554349 3.605047 4.684577 5.070382 19 H 2.493234 3.073265 4.017011 4.983994 4.992031 20 Br 2.873285 3.549082 3.840451 4.978722 5.332216 21 H 3.307339 2.678022 2.570714 3.960621 4.775915 11 12 13 14 15 11 C 0.000000 12 C 1.387822 0.000000 13 H 2.139729 1.083089 0.000000 14 H 1.083564 2.142285 2.457381 0.000000 15 H 2.151961 3.393544 4.281851 2.479150 0.000000 16 H 3.389697 3.863348 4.946180 4.287184 2.480210 17 H 3.857188 3.386449 4.286564 4.940713 4.284418 18 H 4.523012 3.396828 3.439765 5.249133 6.072430 19 H 4.029357 2.752158 2.265350 4.520338 5.989515 20 Br 4.685668 3.460779 3.339302 5.374706 6.357451 21 H 4.558029 3.425635 3.802833 5.519742 5.837362 16 17 18 19 20 16 H 0.000000 17 H 2.466210 0.000000 18 H 5.491457 3.783175 0.000000 19 H 5.977701 4.508373 1.749065 0.000000 20 Br 5.823653 4.014789 3.900102 3.214994 0.000000 21 H 4.621790 2.295665 2.448449 3.056906 2.492576 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6337731 0.5490565 0.4876894 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 744.5151788221 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.08D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.000398 -0.000438 0.000077 Rot= 1.000000 -0.000052 0.000013 -0.000093 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) = -2923.83597886 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001022000 -0.002739211 0.000906736 2 6 0.000980709 0.002743962 -0.000759165 3 6 0.001097081 0.002582768 -0.001310031 4 6 -0.001049844 -0.002589279 0.001175273 5 1 -0.000000370 -0.000000199 -0.000000893 6 1 0.000001162 0.000000698 -0.000001049 7 1 0.000004203 -0.000001987 -0.000001508 8 6 0.000000095 0.000001813 -0.000007022 9 6 0.000002324 0.000000561 0.000001151 10 6 -0.000004599 -0.000002929 -0.000000247 11 6 0.000004144 0.000003190 0.000002881 12 6 -0.000000062 -0.000000643 -0.000005991 13 1 0.000001511 -0.000000831 -0.000001601 14 1 0.000000938 -0.000001539 -0.000000185 15 1 0.000001746 0.000000449 -0.000000215 16 1 -0.000000991 0.000001348 0.000001725 17 1 -0.000000536 0.000000338 0.000001516 18 1 -0.000002390 -0.000000100 0.000001140 19 1 0.000000464 0.000000766 0.000000438 20 35 -0.000007125 0.000000962 -0.000002406 21 1 -0.000006459 -0.000000139 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.002743962 RMS 0.000768589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002741301 RMS 0.000452572 Search for a local minimum. Step number 4 out of a maximum of 115 on scan point 30 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.73D-08 DEPred=-6.56D-08 R= 1.18D+00 Trust test= 1.18D+00 RLast= 5.46D-03 DXMaxT set to 8.28D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00234 0.00296 0.01436 0.01654 0.02057 Eigenvalues --- 0.02139 0.02197 0.02248 0.02297 0.02543 Eigenvalues --- 0.02705 0.02857 0.03381 0.04308 0.05284 Eigenvalues --- 0.05505 0.05906 0.08098 0.09781 0.11650 Eigenvalues --- 0.12246 0.13180 0.14331 0.14906 0.15485 Eigenvalues --- 0.15898 0.15935 0.16017 0.16546 0.18398 Eigenvalues --- 0.20790 0.21968 0.22081 0.22688 0.23181 Eigenvalues --- 0.25912 0.28511 0.31608 0.32201 0.33803 Eigenvalues --- 0.34025 0.34614 0.34696 0.34918 0.35242 Eigenvalues --- 0.35454 0.35574 0.35596 0.35639 0.35924 Eigenvalues --- 0.36802 0.42630 0.42787 0.46296 0.47325 Eigenvalues --- 0.485791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.64185382D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36489 -0.39736 0.03247 Iteration 1 RMS(Cart)= 0.00024472 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83517 -0.00000 -0.00000 -0.00001 -0.00002 2.83516 R2 2.63808 -0.00000 0.00000 -0.00000 -0.00000 2.63808 R3 2.64195 0.00001 0.00001 0.00000 0.00001 2.64197 R4 2.88239 0.00001 0.00002 0.00001 0.00003 2.88242 R5 3.85771 0.00000 0.00005 -0.00004 0.00001 3.85772 R6 2.05447 0.00000 -0.00000 0.00001 0.00001 2.05448 R7 2.88595 0.00000 0.00000 -0.00001 -0.00001 2.88595 R8 2.07330 -0.00000 0.00000 0.00000 0.00000 2.07330 R9 2.06450 0.00000 -0.00001 0.00001 -0.00000 2.06450 R10 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R11 2.05845 0.00000 0.00001 -0.00000 0.00001 2.05846 R12 2.06641 -0.00000 -0.00001 0.00000 -0.00001 2.06639 R13 2.62924 -0.00000 -0.00000 -0.00000 -0.00001 2.62923 R14 2.04950 0.00000 0.00000 0.00000 0.00000 2.04951 R15 2.62541 -0.00000 0.00000 -0.00000 -0.00000 2.62540 R16 2.04753 -0.00000 -0.00000 0.00000 -0.00000 2.04753 R17 2.63247 0.00000 0.00000 0.00001 0.00001 2.63248 R18 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 R19 2.62260 -0.00000 -0.00000 -0.00000 -0.00001 2.62260 R20 2.04764 0.00000 0.00000 -0.00000 0.00000 2.04764 R21 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 A1 2.08173 0.00000 0.00001 -0.00001 0.00001 2.08173 A2 2.13152 0.00000 -0.00000 0.00001 0.00001 2.13153 A3 2.06966 -0.00000 -0.00001 -0.00001 -0.00002 2.06965 A4 2.00890 0.00000 0.00003 -0.00004 -0.00001 2.00888 A5 1.88299 0.00103 0.00001 -0.00002 -0.00002 1.88297 A6 1.92791 -0.00102 -0.00003 -0.00001 -0.00004 1.92787 A7 1.92951 0.00011 0.00002 0.00006 0.00007 1.92959 A8 1.93199 -0.00008 0.00001 0.00002 0.00003 1.93202 A9 1.76661 -0.00001 -0.00004 0.00000 -0.00004 1.76657 A10 2.02844 0.00006 0.00008 0.00001 0.00009 2.02852 A11 1.84040 0.00001 -0.00001 -0.00002 -0.00002 1.84038 A12 1.90770 -0.00006 -0.00002 -0.00001 -0.00003 1.90767 A13 1.91836 -0.00108 -0.00002 0.00001 -0.00001 1.91835 A14 1.90945 0.00100 -0.00004 -0.00001 -0.00004 1.90940 A15 1.85057 0.00001 -0.00001 0.00001 0.00001 1.85058 A16 1.92018 -0.00000 -0.00002 -0.00002 -0.00004 1.92014 A17 1.94325 -0.00000 -0.00003 0.00003 -0.00001 1.94325 A18 1.94726 0.00000 0.00002 0.00001 0.00003 1.94729 A19 1.88955 0.00000 0.00000 -0.00000 -0.00000 1.88954 A20 1.87965 -0.00000 0.00000 -0.00001 -0.00001 1.87964 A21 1.88172 0.00000 0.00003 -0.00000 0.00003 1.88175 A22 2.11031 0.00000 0.00001 0.00001 0.00001 2.11032 A23 2.08478 -0.00000 -0.00000 -0.00001 -0.00001 2.08476 A24 2.08810 -0.00000 -0.00000 -0.00000 -0.00000 2.08810 A25 2.09411 0.00000 -0.00000 0.00000 0.00000 2.09411 A26 2.09096 -0.00000 -0.00002 -0.00000 -0.00002 2.09094 A27 2.09812 0.00000 0.00002 0.00000 0.00002 2.09813 A28 2.08737 -0.00000 0.00000 -0.00001 -0.00001 2.08736 A29 2.09861 0.00000 0.00002 0.00000 0.00002 2.09863 A30 2.09720 -0.00000 -0.00002 0.00000 -0.00001 2.09718 A31 2.09998 -0.00000 -0.00000 0.00001 0.00000 2.09999 A32 2.09438 -0.00000 -0.00001 0.00000 -0.00001 2.09437 A33 2.08881 0.00000 0.00001 -0.00001 0.00000 2.08882 A34 2.10492 0.00000 0.00001 -0.00000 0.00001 2.10492 A35 2.09273 0.00000 0.00000 0.00001 0.00001 2.09275 A36 2.08527 -0.00000 -0.00001 -0.00001 -0.00002 2.08525 D1 2.20483 -0.00064 0.00027 -0.00004 0.00024 2.20507 D2 -1.91490 0.00031 0.00032 -0.00001 0.00031 -1.91459 D3 0.00136 0.00033 0.00026 -0.00002 0.00024 0.00159 D4 -0.91116 -0.00064 0.00028 -0.00006 0.00022 -0.91094 D5 1.25230 0.00031 0.00032 -0.00003 0.00030 1.25259 D6 -3.11463 0.00033 0.00027 -0.00004 0.00022 -3.11441 D7 -3.10958 0.00000 -0.00001 0.00001 -0.00000 -3.10958 D8 0.03373 0.00000 -0.00001 -0.00001 -0.00002 0.03371 D9 0.00733 0.00000 -0.00001 0.00002 0.00001 0.00734 D10 -3.13255 -0.00000 -0.00002 0.00001 -0.00001 -3.13256 D11 3.11171 -0.00000 -0.00001 0.00000 -0.00000 3.11170 D12 -0.05487 0.00000 0.00001 0.00002 0.00003 -0.05484 D13 -0.00445 -0.00000 -0.00000 -0.00002 -0.00002 -0.00447 D14 3.11216 0.00000 0.00002 -0.00000 0.00002 3.11217 D15 3.03688 0.00274 0.00000 0.00000 0.00000 3.03688 D16 -1.11690 0.00141 0.00002 0.00001 0.00003 -1.11687 D17 0.86579 0.00139 0.00000 0.00001 0.00001 0.86580 D18 0.89817 0.00128 -0.00004 0.00002 -0.00003 0.89814 D19 3.02758 -0.00006 -0.00002 0.00002 -0.00000 3.02757 D20 -1.27292 -0.00007 -0.00004 0.00003 -0.00001 -1.27294 D21 -1.04493 0.00128 -0.00001 -0.00003 -0.00004 -1.04497 D22 1.08448 -0.00006 0.00001 -0.00002 -0.00001 1.08447 D23 3.06717 -0.00007 -0.00001 -0.00002 -0.00003 3.06714 D24 3.03315 -0.00052 0.00045 0.00001 0.00045 3.03360 D25 -1.15515 -0.00052 0.00041 0.00001 0.00042 -1.15474 D26 0.94809 -0.00052 0.00044 0.00003 0.00048 0.94856 D27 0.94542 0.00025 0.00041 0.00002 0.00043 0.94585 D28 3.04031 0.00025 0.00038 0.00002 0.00040 3.04070 D29 -1.13964 0.00025 0.00041 0.00004 0.00045 -1.13919 D30 -1.07985 0.00028 0.00045 -0.00000 0.00045 -1.07940 D31 1.01504 0.00027 0.00042 -0.00000 0.00042 1.01545 D32 3.11828 0.00028 0.00045 0.00002 0.00047 3.11875 D33 -0.00451 0.00000 0.00002 -0.00002 0.00000 -0.00450 D34 3.14024 0.00000 0.00002 -0.00001 0.00001 3.14025 D35 3.13537 0.00000 0.00003 -0.00000 0.00002 3.13539 D36 -0.00307 0.00000 0.00002 0.00000 0.00003 -0.00304 D37 -0.00130 -0.00000 -0.00002 0.00001 -0.00001 -0.00131 D38 -3.13789 -0.00000 -0.00002 -0.00000 -0.00002 -3.13791 D39 3.13713 -0.00000 -0.00001 -0.00000 -0.00002 3.13711 D40 0.00054 -0.00000 -0.00002 -0.00001 -0.00003 0.00051 D41 0.00414 0.00000 0.00000 0.00000 0.00000 0.00414 D42 -3.13279 -0.00000 -0.00001 -0.00002 -0.00002 -3.13282 D43 3.14074 0.00000 0.00000 0.00001 0.00001 3.14075 D44 0.00380 -0.00000 -0.00000 -0.00001 -0.00001 0.00379 D45 -0.00123 0.00000 0.00001 0.00000 0.00001 -0.00122 D46 -3.11794 -0.00000 -0.00001 -0.00001 -0.00002 -3.11797 D47 3.13572 0.00000 0.00002 0.00002 0.00004 3.13576 D48 0.01901 -0.00000 -0.00000 0.00001 0.00000 0.01901 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000884 0.001800 YES RMS Displacement 0.000245 0.001200 YES Predicted change in Energy=-7.846802D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5003 -DE/DX = 0.0 ! ! R2 R(1,8) 1.396 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3981 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5253 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0414 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0872 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5272 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0971 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0925 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0922 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0893 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0935 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3913 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.393 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3878 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0831 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.2741 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.1272 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.583 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.1012 -DE/DX = 0.0 ! ! A5 A(1,2,20) 107.8871 -DE/DX = 0.001 ! ! A6 A(1,2,21) 110.4611 -DE/DX = -0.001 ! ! A7 A(3,2,20) 110.5529 -DE/DX = 0.0001 ! ! A8 A(3,2,21) 110.6947 -DE/DX = -0.0001 ! ! A9 A(20,2,21) 101.219 -DE/DX = 0.0 ! ! A10 A(2,3,4) 116.2209 -DE/DX = 0.0001 ! ! A11 A(2,3,18) 105.4473 -DE/DX = 0.0 ! ! A12 A(2,3,19) 109.303 -DE/DX = -0.0001 ! ! A13 A(4,3,18) 109.9142 -DE/DX = -0.0011 ! ! A14 A(4,3,19) 109.4033 -DE/DX = 0.001 ! ! A15 A(18,3,19) 106.0301 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.018 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.3403 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.5699 -DE/DX = 0.0 ! ! A19 A(5,4,6) 108.2631 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.6958 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.8145 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.9118 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.4488 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.6393 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.9835 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.8029 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.2133 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.5972 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2416 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1606 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.3203 -DE/DX = 0.0 ! ! A32 A(10,11,14) 119.9991 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.6801 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6029 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.9048 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.477 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 126.3276 -DE/DX = -0.0006 ! ! D2 D(8,1,2,20) -109.7156 -DE/DX = 0.0003 ! ! D3 D(8,1,2,21) 0.0777 -DE/DX = 0.0003 ! ! D4 D(12,1,2,3) -52.2055 -DE/DX = -0.0006 ! ! D5 D(12,1,2,20) 71.7513 -DE/DX = 0.0003 ! ! D6 D(12,1,2,21) -178.4554 -DE/DX = 0.0003 ! ! D7 D(2,1,8,9) -178.1655 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.9327 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.4198 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.482 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 178.2877 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -3.1437 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.2551 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 178.3135 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 174.0001 -DE/DX = 0.0027 ! ! D16 D(1,2,3,18) -63.9937 -DE/DX = 0.0014 ! ! D17 D(1,2,3,19) 49.6059 -DE/DX = 0.0014 ! ! D18 D(20,2,3,4) 51.4612 -DE/DX = 0.0013 ! ! D19 D(20,2,3,18) 173.4673 -DE/DX = -0.0001 ! ! D20 D(20,2,3,19) -72.9331 -DE/DX = -0.0001 ! ! D21 D(21,2,3,4) -59.8698 -DE/DX = 0.0013 ! ! D22 D(21,2,3,18) 62.1363 -DE/DX = -0.0001 ! ! D23 D(21,2,3,19) 175.7359 -DE/DX = -0.0001 ! ! D24 D(2,3,4,5) 173.7865 -DE/DX = -0.0005 ! ! D25 D(2,3,4,6) -66.1855 -DE/DX = -0.0005 ! ! D26 D(2,3,4,7) 54.3213 -DE/DX = -0.0005 ! ! D27 D(18,3,4,5) 54.1687 -DE/DX = 0.0002 ! ! D28 D(18,3,4,6) 174.1967 -DE/DX = 0.0002 ! ! D29 D(18,3,4,7) -65.2965 -DE/DX = 0.0003 ! ! D30 D(19,3,4,5) -61.8707 -DE/DX = 0.0003 ! ! D31 D(19,3,4,6) 58.1573 -DE/DX = 0.0003 ! ! D32 D(19,3,4,7) 178.6641 -DE/DX = 0.0003 ! ! D33 D(1,8,9,10) -0.2582 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.9224 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.6434 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.176 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.0744 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.7878 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.7443 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) 0.0309 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.2373 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.4959 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.9509 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.2178 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) -0.0704 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.645 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.6637 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 1.089 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01742866 RMS(Int)= 0.00824361 Iteration 2 RMS(Cart)= 0.00022966 RMS(Int)= 0.00824264 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00824264 Iteration 1 RMS(Cart)= 0.01132961 RMS(Int)= 0.00536277 Iteration 2 RMS(Cart)= 0.00736909 RMS(Int)= 0.00594111 Iteration 3 RMS(Cart)= 0.00479375 RMS(Int)= 0.00682428 Iteration 4 RMS(Cart)= 0.00311879 RMS(Int)= 0.00754178 Iteration 5 RMS(Cart)= 0.00202925 RMS(Int)= 0.00805256 Iteration 6 RMS(Cart)= 0.00132042 RMS(Int)= 0.00839998 Iteration 7 RMS(Cart)= 0.00085922 RMS(Int)= 0.00863162 Iteration 8 RMS(Cart)= 0.00055913 RMS(Int)= 0.00878451 Iteration 9 RMS(Cart)= 0.00036385 RMS(Int)= 0.00888487 Iteration 10 RMS(Cart)= 0.00023678 RMS(Int)= 0.00895054 Iteration 11 RMS(Cart)= 0.00015409 RMS(Int)= 0.00899341 Iteration 12 RMS(Cart)= 0.00010027 RMS(Int)= 0.00902138 Iteration 13 RMS(Cart)= 0.00006525 RMS(Int)= 0.00903960 Iteration 14 RMS(Cart)= 0.00004247 RMS(Int)= 0.00905147 Iteration 15 RMS(Cart)= 0.00002764 RMS(Int)= 0.00905920 Iteration 16 RMS(Cart)= 0.00001798 RMS(Int)= 0.00906423 Iteration 17 RMS(Cart)= 0.00001170 RMS(Int)= 0.00906751 Iteration 18 RMS(Cart)= 0.00000762 RMS(Int)= 0.00906964 Iteration 19 RMS(Cart)= 0.00000496 RMS(Int)= 0.00907103 Iteration 20 RMS(Cart)= 0.00000323 RMS(Int)= 0.00907193 Iteration 21 RMS(Cart)= 0.00000210 RMS(Int)= 0.00907252 Iteration 22 RMS(Cart)= 0.00000137 RMS(Int)= 0.00907290 Iteration 23 RMS(Cart)= 0.00000089 RMS(Int)= 0.00907315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144430 0.089397 -0.373083 2 6 0 0.535828 0.440387 1.032128 3 6 0 1.950165 0.031791 1.431239 4 6 0 2.376694 0.376431 2.856947 5 1 0 3.348071 -0.072508 3.075431 6 1 0 2.459409 1.453789 2.996587 7 1 0 1.662298 -0.002672 3.593186 8 6 0 -1.006572 -0.669751 -0.591754 9 6 0 -1.380563 -1.046750 -1.877789 10 6 0 -0.607357 -0.662852 -2.966362 11 6 0 0.539554 0.100631 -2.760577 12 6 0 0.912523 0.472699 -1.476605 13 1 0 1.794590 1.084904 -1.334152 14 1 0 1.142922 0.410523 -3.605596 15 1 0 -0.896526 -0.951198 -3.969900 16 1 0 -2.276849 -1.637113 -2.026707 17 1 0 -1.617419 -0.967610 0.253486 18 1 0 1.978374 -1.060517 1.331985 19 1 0 2.657190 0.420562 0.694654 20 35 0 0.235668 2.431399 1.368829 21 1 0 -0.192872 -0.000513 1.707879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500335 0.000000 3 C 2.553346 1.525316 0.000000 4 C 3.936811 2.592844 1.527530 0.000000 5 H 4.709754 3.513810 2.160645 1.092179 0.000000 6 H 4.309915 2.930230 2.175252 1.089514 1.767914 7 H 4.247786 2.832712 2.181300 1.093677 1.764874 8 C 1.396040 2.499679 3.650610 4.943128 5.724322 9 C 2.424990 3.788370 4.817330 6.209682 6.916901 10 C 2.802884 4.302550 5.134428 6.625375 7.245494 11 C 2.419996 3.807895 4.423335 5.916733 6.478946 12 C 1.398087 2.537062 3.118759 4.575230 5.191356 13 H 2.153536 2.756658 2.963215 4.290232 4.816361 14 H 3.398418 4.677385 5.115152 6.579347 7.052101 15 H 3.886325 5.385948 6.184030 7.686508 8.271964 16 H 3.402632 4.645819 5.710542 7.039879 7.753679 17 H 2.148014 2.687975 3.887616 4.953523 5.781062 18 H 2.755523 2.103228 1.097171 2.132835 2.427311 19 H 2.750217 2.148129 1.092513 2.180857 2.527555 20 Br 2.920198 2.041468 2.949833 3.319847 4.343857 21 H 2.110038 1.087215 2.161061 2.839914 3.796533 6 7 8 9 10 6 H 0.000000 7 H 1.764255 0.000000 8 C 5.422051 5.008151 0.000000 9 C 6.690114 6.346705 1.391361 0.000000 10 C 7.031500 6.972435 2.407943 1.389323 0.000000 11 C 6.217863 6.453025 2.772686 2.404714 1.393075 12 C 4.833719 5.146933 2.402307 2.779914 2.412237 13 H 4.396972 5.047672 3.387695 3.862783 3.389412 14 H 6.812515 7.229311 3.856236 3.387763 2.150402 15 H 8.098037 8.040370 3.391636 2.149500 1.083444 16 H 7.564344 7.054890 2.146739 1.083528 2.149265 17 H 5.477983 4.779251 1.084566 2.145856 3.388293 18 H 3.053527 2.516341 3.572586 4.645998 5.031891 19 H 2.530923 3.093611 4.033209 5.007386 5.023354 20 Br 2.924097 3.592734 3.873522 5.024963 5.392492 21 H 3.287911 2.645003 2.529486 3.919469 4.739095 11 12 13 14 15 11 C 0.000000 12 C 1.387850 0.000000 13 H 2.139766 1.083111 0.000000 14 H 1.083578 2.142324 2.457421 0.000000 15 H 2.152006 3.393621 4.281937 2.479183 0.000000 16 H 3.389756 3.863420 4.946274 4.287252 2.480276 17 H 3.857233 3.386489 4.286632 4.940773 4.284501 18 H 4.490828 3.372679 3.427083 5.219353 6.032163 19 H 4.065140 2.785847 2.302495 4.559085 6.022349 20 Br 4.751508 3.520104 3.398440 5.445361 6.420736 21 H 4.529214 3.403934 3.792373 5.494207 5.799664 16 17 18 19 20 16 H 0.000000 17 H 2.466245 0.000000 18 H 5.451624 3.755199 0.000000 19 H 5.998714 4.515964 1.749450 0.000000 20 Br 5.864742 4.028794 3.902802 3.218967 0.000000 21 H 4.579144 2.253856 2.445244 3.053978 2.492548 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6196661 0.5418025 0.4804364 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 741.5985465122 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.11D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.005192 0.037924 0.016437 Rot= 0.999998 0.001559 -0.000379 0.001084 Ang= 0.22 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83611604 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000703125 0.001684675 -0.000699015 2 6 -0.002122614 -0.002511278 0.001677490 3 6 -0.001113211 -0.002036995 0.000219694 4 6 0.000234895 0.001898403 -0.000734692 5 1 -0.000009002 0.000167601 -0.000067605 6 1 0.000167999 0.000277173 0.000674103 7 1 -0.000162544 -0.000128598 -0.000759904 8 6 -0.000060701 0.000126275 -0.000004808 9 6 0.000097347 -0.000102124 0.000195594 10 6 0.000183941 0.000124609 0.000013620 11 6 0.000094749 -0.000083186 -0.000285167 12 6 -0.000328604 0.000163390 -0.000017165 13 1 0.000095268 0.000056919 0.000111032 14 1 -0.000018412 -0.000029272 -0.000034797 15 1 -0.000001987 0.000019210 0.000016290 16 1 0.000019164 0.000009878 0.000022889 17 1 -0.000059311 0.000028390 -0.000005739 18 1 -0.000804931 -0.000162321 -0.002969009 19 1 0.001384078 0.001105907 0.002278042 20 35 0.000731914 -0.001897398 -0.002172602 21 1 0.000968835 0.001288739 0.002541750 ------------------------------------------------------------------- Cartesian Forces: Max 0.002969009 RMS 0.001011219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002616000 RMS 0.000752123 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 31 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00234 0.00296 0.01433 0.01655 0.02057 Eigenvalues --- 0.02139 0.02197 0.02248 0.02297 0.02543 Eigenvalues --- 0.02705 0.02857 0.03382 0.04337 0.05280 Eigenvalues --- 0.05492 0.05865 0.08091 0.09733 0.11679 Eigenvalues --- 0.12276 0.13186 0.14319 0.14872 0.15483 Eigenvalues --- 0.15897 0.15935 0.16017 0.16537 0.18436 Eigenvalues --- 0.20758 0.21960 0.22081 0.22696 0.23196 Eigenvalues --- 0.25930 0.28518 0.31625 0.32203 0.33800 Eigenvalues --- 0.34011 0.34613 0.34692 0.34943 0.35244 Eigenvalues --- 0.35455 0.35575 0.35596 0.35639 0.35934 Eigenvalues --- 0.36784 0.42631 0.42795 0.46297 0.47327 Eigenvalues --- 0.485801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.95292677D-04 EMin= 2.33813861D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02694956 RMS(Int)= 0.00057200 Iteration 2 RMS(Cart)= 0.00059103 RMS(Int)= 0.00010655 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00010655 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83522 -0.00001 0.00000 -0.00040 -0.00040 2.83482 R2 2.63813 -0.00015 0.00000 -0.00021 -0.00021 2.63792 R3 2.64200 0.00006 0.00000 0.00014 0.00014 2.64214 R4 2.88243 -0.00094 0.00000 -0.00238 -0.00238 2.88005 R5 3.85782 -0.00232 0.00000 -0.00641 -0.00641 3.85140 R6 2.05454 0.00041 0.00000 0.00079 0.00079 2.05533 R7 2.88661 -0.00026 0.00000 -0.00108 -0.00108 2.88553 R8 2.07335 0.00041 0.00000 0.00045 0.00045 2.07380 R9 2.06455 -0.00025 0.00000 -0.00001 -0.00001 2.06454 R10 2.06392 -0.00009 0.00000 -0.00026 -0.00026 2.06366 R11 2.05888 0.00037 0.00000 0.00041 0.00041 2.05929 R12 2.06675 -0.00036 0.00000 -0.00040 -0.00040 2.06635 R13 2.62929 -0.00012 0.00000 -0.00022 -0.00022 2.62907 R14 2.04953 0.00002 0.00000 0.00007 0.00007 2.04960 R15 2.62544 0.00018 0.00000 0.00001 0.00001 2.62545 R16 2.04757 -0.00002 0.00000 -0.00004 -0.00004 2.04753 R17 2.63253 -0.00014 0.00000 0.00001 0.00001 2.63254 R18 2.04741 -0.00002 0.00000 -0.00006 -0.00006 2.04735 R19 2.62266 0.00010 0.00000 -0.00003 -0.00003 2.62262 R20 2.04767 0.00001 0.00000 -0.00002 -0.00002 2.04765 R21 2.04678 0.00012 0.00000 0.00002 0.00002 2.04680 A1 2.08174 0.00016 0.00000 0.00045 0.00045 2.08220 A2 2.13153 -0.00023 0.00000 -0.00044 -0.00044 2.13109 A3 2.06964 0.00007 0.00000 -0.00006 -0.00006 2.06958 A4 2.00898 0.00009 0.00000 0.00096 0.00063 2.00961 A5 1.92226 -0.00203 0.00000 -0.02953 -0.02961 1.89266 A6 1.88853 0.00223 0.00000 0.03366 0.03365 1.92218 A7 1.93311 0.00063 0.00000 -0.00771 -0.00803 1.92508 A8 1.92860 -0.00126 0.00000 0.00021 -0.00008 1.92851 A9 1.76649 0.00041 0.00000 0.00370 0.00398 1.77048 A10 2.02939 -0.00154 0.00000 -0.00813 -0.00837 2.02102 A11 1.84093 -0.00121 0.00000 -0.00122 -0.00131 1.83961 A12 1.90533 0.00227 0.00000 0.00621 0.00577 1.91110 A13 1.87745 0.00262 0.00000 0.03584 0.03598 1.91344 A14 1.94795 -0.00170 0.00000 -0.03020 -0.03020 1.91775 A15 1.85109 -0.00030 0.00000 0.00091 0.00118 1.85228 A16 1.92017 0.00003 0.00000 0.00165 0.00165 1.92183 A17 1.94327 0.00114 0.00000 0.00143 0.00143 1.94470 A18 1.94734 -0.00122 0.00000 -0.00307 -0.00307 1.94427 A19 1.88946 -0.00040 0.00000 -0.00089 -0.00089 1.88857 A20 1.87948 0.00043 0.00000 -0.00022 -0.00022 1.87927 A21 1.88186 0.00002 0.00000 0.00108 0.00108 1.88295 A22 2.11033 -0.00013 0.00000 -0.00000 -0.00000 2.11033 A23 2.08476 0.00009 0.00000 -0.00002 -0.00002 2.08474 A24 2.08810 0.00004 0.00000 0.00002 0.00002 2.08812 A25 2.09411 0.00009 0.00000 0.00013 0.00013 2.09423 A26 2.09095 -0.00007 0.00000 -0.00045 -0.00045 2.09050 A27 2.09813 -0.00003 0.00000 0.00032 0.00032 2.09845 A28 2.08735 0.00008 0.00000 -0.00004 -0.00004 2.08731 A29 2.09863 -0.00004 0.00000 0.00035 0.00035 2.09898 A30 2.09719 -0.00004 0.00000 -0.00031 -0.00031 2.09689 A31 2.10000 -0.00022 0.00000 -0.00013 -0.00013 2.09986 A32 2.09437 0.00006 0.00000 -0.00007 -0.00007 2.09430 A33 2.08881 0.00016 0.00000 0.00020 0.00020 2.08901 A34 2.10492 0.00011 0.00000 0.00010 0.00010 2.10502 A35 2.09274 -0.00015 0.00000 0.00011 0.00011 2.09285 A36 2.08526 0.00004 0.00000 -0.00018 -0.00018 2.08508 D1 2.18054 0.00028 0.00000 0.02561 0.02563 2.20617 D2 -1.90238 -0.00052 0.00000 -0.00912 -0.00889 -1.91126 D3 0.01387 0.00011 0.00000 -0.00191 -0.00216 0.01171 D4 -0.93546 0.00028 0.00000 0.02777 0.02778 -0.90768 D5 1.26480 -0.00052 0.00000 -0.00696 -0.00673 1.25807 D6 -3.10214 0.00012 0.00000 0.00025 0.00000 -3.10213 D7 -3.10958 0.00011 0.00000 0.00290 0.00290 -3.10668 D8 0.03371 0.00006 0.00000 0.00217 0.00217 0.03588 D9 0.00734 0.00010 0.00000 0.00081 0.00081 0.00815 D10 -3.13256 0.00005 0.00000 0.00009 0.00009 -3.13247 D11 3.11170 -0.00010 0.00000 -0.00340 -0.00340 3.10831 D12 -0.05484 -0.00002 0.00000 -0.00158 -0.00158 -0.05642 D13 -0.00447 -0.00010 0.00000 -0.00126 -0.00126 -0.00573 D14 3.11217 -0.00002 0.00000 0.00056 0.00056 3.11273 D15 3.14159 -0.00180 0.00000 0.00000 0.00000 3.14159 D16 -1.06325 -0.00028 0.00000 0.03956 0.03956 -1.02370 D17 0.91922 -0.00021 0.00000 0.04281 0.04289 0.96211 D18 0.94690 0.00037 0.00000 0.04612 0.04609 0.99299 D19 3.02525 0.00189 0.00000 0.08568 0.08565 3.11089 D20 -1.27546 0.00196 0.00000 0.08893 0.08898 -1.18648 D21 -0.99616 0.00023 0.00000 0.04580 0.04575 -0.95041 D22 1.08218 0.00175 0.00000 0.08535 0.08531 1.16749 D23 3.06466 0.00183 0.00000 0.08861 0.08864 -3.12989 D24 3.01348 -0.00043 0.00000 0.02707 0.02697 3.04045 D25 -1.17492 -0.00018 0.00000 0.02798 0.02787 -1.14705 D26 0.92857 -0.00021 0.00000 0.02823 0.02813 0.95670 D27 0.95509 0.00017 0.00000 0.00763 0.00751 0.96260 D28 3.04987 0.00042 0.00000 0.00853 0.00841 3.05829 D29 -1.12982 0.00039 0.00000 0.00878 0.00867 -1.12115 D30 -1.06858 -0.00009 0.00000 0.00168 0.00189 -1.06669 D31 1.02621 0.00016 0.00000 0.00258 0.00280 1.02901 D32 3.12970 0.00013 0.00000 0.00283 0.00305 3.13275 D33 -0.00450 -0.00006 0.00000 -0.00008 -0.00008 -0.00458 D34 3.14025 -0.00004 0.00000 0.00037 0.00037 3.14062 D35 3.13539 -0.00000 0.00000 0.00065 0.00065 3.13604 D36 -0.00304 0.00001 0.00000 0.00109 0.00109 -0.00195 D37 -0.00131 0.00000 0.00000 -0.00023 -0.00023 -0.00153 D38 -3.13791 0.00001 0.00000 -0.00038 -0.00038 -3.13829 D39 3.13711 -0.00002 0.00000 -0.00067 -0.00067 3.13644 D40 0.00051 -0.00000 0.00000 -0.00082 -0.00082 -0.00031 D41 0.00414 0.00001 0.00000 -0.00023 -0.00023 0.00392 D42 -3.13282 0.00000 0.00000 -0.00078 -0.00078 -3.13360 D43 3.14075 -0.00001 0.00000 -0.00008 -0.00008 3.14068 D44 0.00379 -0.00001 0.00000 -0.00063 -0.00063 0.00316 D45 -0.00122 0.00004 0.00000 0.00098 0.00098 -0.00023 D46 -3.11797 -0.00003 0.00000 -0.00083 -0.00083 -3.11880 D47 3.13576 0.00004 0.00000 0.00154 0.00154 3.13730 D48 0.01901 -0.00003 0.00000 -0.00028 -0.00028 0.01873 Item Value Threshold Converged? Maximum Force 0.002316 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 0.102233 0.001800 NO RMS Displacement 0.026942 0.001200 NO Predicted change in Energy=-5.206760D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141328 0.081168 -0.367714 2 6 0 0.534378 0.423656 1.038908 3 6 0 1.954855 0.031724 1.427979 4 6 0 2.370706 0.373503 2.856912 5 1 0 3.360550 -0.036525 3.068194 6 1 0 2.408067 1.451262 3.013589 7 1 0 1.674069 -0.047988 3.586778 8 6 0 -1.016726 -0.665647 -0.590863 9 6 0 -1.390477 -1.037336 -1.878389 10 6 0 -0.609988 -0.660374 -2.964195 11 6 0 0.543986 0.091202 -2.754074 12 6 0 0.916361 0.458429 -1.468555 13 1 0 1.804611 1.060842 -1.322734 14 1 0 1.153492 0.395042 -3.596869 15 1 0 -0.898548 -0.944806 -3.968987 16 1 0 -2.292629 -1.617861 -2.030358 17 1 0 -1.632991 -0.958591 0.252204 18 1 0 2.009108 -1.054016 1.277886 19 1 0 2.661332 0.471609 0.720190 20 35 0 0.250471 2.422306 1.319169 21 1 0 -0.182395 0.003428 1.740756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500123 0.000000 3 C 2.552614 1.524055 0.000000 4 C 3.931132 2.584523 1.526956 0.000000 5 H 4.709851 3.509561 2.161236 1.092041 0.000000 6 H 4.295169 2.909648 2.175925 1.089729 1.767404 7 H 4.243109 2.830722 2.178442 1.093463 1.764448 8 C 1.395928 2.499731 3.659555 4.943853 5.739776 9 C 2.424792 3.788164 4.823505 6.209673 6.931273 10 C 2.802869 4.302270 5.133089 6.621082 7.248728 11 C 2.420114 3.807536 4.414030 5.907603 6.469015 12 C 1.398161 2.536629 3.106517 4.564208 5.176980 13 H 2.153679 2.756238 2.940761 4.273446 4.785959 14 H 3.398593 4.677023 5.101301 6.567600 7.034231 15 H 3.886275 5.385627 6.182456 7.682374 8.275675 16 H 3.402239 4.645444 5.720345 7.042559 7.775235 17 H 2.147930 2.688308 3.903307 4.958686 5.806500 18 H 2.735917 2.101299 1.097408 2.159141 2.463105 19 H 2.772436 2.151236 1.092507 2.158627 2.502044 20 Br 2.887631 2.038075 2.937966 3.325304 4.333304 21 H 2.134592 1.087633 2.160201 2.810887 3.783667 6 7 8 9 10 6 H 0.000000 7 H 1.764950 0.000000 8 C 5.403942 5.007450 0.000000 9 C 6.674841 6.343366 1.391246 0.000000 10 C 7.021508 6.964709 2.407938 1.389330 0.000000 11 C 6.212126 6.442272 2.772747 2.404697 1.393080 12 C 4.827061 5.136824 2.402231 2.779709 2.412136 13 H 4.395485 5.034863 3.387674 3.862601 3.389287 14 H 6.810853 7.216097 3.856290 3.387722 2.150358 15 H 8.088957 8.031950 3.391699 2.149688 1.083410 16 H 7.547017 7.053468 2.146343 1.083505 2.149446 17 H 5.455528 4.783850 1.084602 2.145796 3.388317 18 H 3.073802 2.540734 3.577530 4.638914 5.000986 19 H 2.506700 3.076035 4.066979 5.044470 5.055454 20 Br 2.910190 3.642943 3.845707 4.988608 5.347010 21 H 3.229059 2.618567 2.565194 3.954853 4.770748 11 12 13 14 15 11 C 0.000000 12 C 1.387833 0.000000 13 H 2.139652 1.083122 0.000000 14 H 1.083568 2.142422 2.457424 0.000000 15 H 2.151797 3.393395 4.281629 2.478817 0.000000 16 H 3.389845 3.863188 4.946065 4.287364 2.480877 17 H 3.857331 3.386466 4.286682 4.940867 4.284630 18 H 4.440136 3.320319 3.358224 5.157042 5.999672 19 H 4.086365 2.799232 2.292315 4.573450 6.055358 20 Br 4.702287 3.474424 3.353891 5.393762 6.373562 21 H 4.553991 3.422567 3.801485 5.516176 5.832083 16 17 18 19 20 16 H 0.000000 17 H 2.465735 0.000000 18 H 5.455945 3.784972 0.000000 19 H 6.039299 4.550351 1.750415 0.000000 20 Br 5.831779 4.014513 3.896065 3.158520 0.000000 21 H 4.615514 2.290305 2.476918 3.057373 2.493207 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6192456 0.5482512 0.4857572 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 743.7357863347 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.09D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.002516 -0.006544 -0.020905 Rot= 0.999987 0.003320 0.000868 0.003652 Ang= 0.57 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83663941 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000619152 -0.001577053 0.000383169 2 6 0.000374653 0.001425867 -0.000441488 3 6 0.000571748 0.001100794 -0.000777567 4 6 -0.000663875 -0.001467916 0.000475084 5 1 0.000023610 0.000048874 0.000020205 6 1 -0.000042481 0.000043948 0.000012583 7 1 -0.000043008 0.000007988 0.000020990 8 6 0.000011251 -0.000013895 0.000134476 9 6 -0.000054775 0.000017085 -0.000022952 10 6 0.000087696 0.000051274 -0.000004279 11 6 -0.000057904 -0.000074051 -0.000047277 12 6 0.000039893 0.000034336 0.000095702 13 1 0.000002582 -0.000008557 0.000062291 14 1 -0.000009452 0.000021438 0.000001375 15 1 -0.000036617 -0.000015369 0.000009015 16 1 0.000014893 -0.000019195 -0.000040240 17 1 0.000003125 0.000016049 -0.000023276 18 1 0.000175796 0.000118194 -0.000056369 19 1 0.000062393 0.000068206 0.000109292 20 35 0.000085900 0.000011670 0.000047920 21 1 0.000073724 0.000210313 0.000041345 ------------------------------------------------------------------- Cartesian Forces: Max 0.001577053 RMS 0.000409300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001481483 RMS 0.000260324 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 31 out of 61 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= -5.23D-04 DEPred=-5.21D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 1.3931D+00 6.4756D-01 Trust test= 1.01D+00 RLast= 2.16D-01 DXMaxT set to 8.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00296 0.01421 0.01653 0.02058 Eigenvalues --- 0.02137 0.02197 0.02248 0.02297 0.02544 Eigenvalues --- 0.02705 0.02857 0.03387 0.04318 0.05273 Eigenvalues --- 0.05520 0.05944 0.08101 0.09715 0.11695 Eigenvalues --- 0.12240 0.13181 0.14332 0.14866 0.15449 Eigenvalues --- 0.15898 0.15929 0.16017 0.16567 0.18380 Eigenvalues --- 0.20792 0.21969 0.22093 0.22690 0.23234 Eigenvalues --- 0.25937 0.28518 0.31614 0.32199 0.33808 Eigenvalues --- 0.34004 0.34613 0.34696 0.34923 0.35242 Eigenvalues --- 0.35454 0.35574 0.35596 0.35639 0.35925 Eigenvalues --- 0.36759 0.42632 0.42791 0.46296 0.47325 Eigenvalues --- 0.485861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.33455902D-06 EMin= 2.33989078D-03 Quartic linear search produced a step of 0.05011. Iteration 1 RMS(Cart)= 0.00529832 RMS(Int)= 0.00001863 Iteration 2 RMS(Cart)= 0.00001994 RMS(Int)= 0.00000617 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000617 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83482 0.00001 -0.00002 -0.00026 -0.00028 2.83454 R2 2.63792 -0.00001 -0.00001 0.00002 0.00001 2.63794 R3 2.64214 -0.00009 0.00001 -0.00014 -0.00013 2.64201 R4 2.88005 0.00005 -0.00012 0.00052 0.00040 2.88045 R5 3.85140 0.00001 -0.00032 0.00174 0.00142 3.85282 R6 2.05533 -0.00010 0.00004 -0.00030 -0.00026 2.05507 R7 2.88553 -0.00001 -0.00005 0.00025 0.00020 2.88573 R8 2.07380 -0.00010 0.00002 -0.00054 -0.00052 2.07328 R9 2.06454 -0.00000 -0.00000 0.00006 0.00006 2.06460 R10 2.06366 0.00001 -0.00001 0.00003 0.00002 2.06368 R11 2.05929 0.00004 0.00002 -0.00003 -0.00001 2.05928 R12 2.06635 0.00004 -0.00002 0.00017 0.00015 2.06649 R13 2.62907 0.00007 -0.00001 0.00004 0.00002 2.62910 R14 2.04960 -0.00002 0.00000 -0.00006 -0.00006 2.04954 R15 2.62545 0.00002 0.00000 0.00011 0.00011 2.62556 R16 2.04753 0.00000 -0.00000 0.00002 0.00001 2.04754 R17 2.63254 -0.00004 0.00000 -0.00012 -0.00012 2.63242 R18 2.04735 0.00001 -0.00000 0.00001 0.00001 2.04736 R19 2.62262 0.00005 -0.00000 0.00011 0.00011 2.62274 R20 2.04765 -0.00000 -0.00000 -0.00000 -0.00000 2.04764 R21 2.04680 0.00001 0.00000 -0.00004 -0.00004 2.04677 A1 2.08220 0.00007 0.00002 0.00021 0.00023 2.08243 A2 2.13109 -0.00015 -0.00002 -0.00049 -0.00051 2.13058 A3 2.06958 0.00008 -0.00000 0.00030 0.00029 2.06987 A4 2.00961 0.00011 0.00003 0.00110 0.00111 2.01073 A5 1.89266 0.00067 -0.00148 0.00008 -0.00141 1.89125 A6 1.92218 -0.00056 0.00169 0.00012 0.00180 1.92398 A7 1.92508 -0.00017 -0.00040 -0.00089 -0.00131 1.92377 A8 1.92851 -0.00004 -0.00000 0.00085 0.00083 1.92934 A9 1.77048 -0.00001 0.00020 -0.00162 -0.00141 1.76907 A10 2.02102 -0.00058 -0.00042 -0.00195 -0.00238 2.01864 A11 1.83961 0.00031 -0.00007 0.00286 0.00279 1.84241 A12 1.91110 0.00018 0.00029 -0.00030 -0.00004 1.91106 A13 1.91344 -0.00046 0.00180 -0.00005 0.00176 1.91520 A14 1.91775 0.00067 -0.00151 -0.00036 -0.00188 1.91587 A15 1.85228 -0.00011 0.00006 0.00007 0.00014 1.85242 A16 1.92183 0.00007 0.00008 0.00060 0.00068 1.92251 A17 1.94470 -0.00003 0.00007 -0.00052 -0.00045 1.94426 A18 1.94427 -0.00001 -0.00015 0.00016 0.00000 1.94427 A19 1.88857 -0.00002 -0.00004 -0.00009 -0.00013 1.88844 A20 1.87927 0.00000 -0.00001 0.00010 0.00009 1.87936 A21 1.88295 -0.00001 0.00005 -0.00026 -0.00020 1.88274 A22 2.11033 -0.00006 -0.00000 -0.00025 -0.00025 2.11008 A23 2.08474 0.00004 -0.00000 0.00008 0.00008 2.08482 A24 2.08812 0.00003 0.00000 0.00017 0.00017 2.08829 A25 2.09423 -0.00001 0.00001 0.00002 0.00003 2.09426 A26 2.09050 0.00005 -0.00002 0.00035 0.00032 2.09082 A27 2.09845 -0.00004 0.00002 -0.00037 -0.00035 2.09810 A28 2.08731 0.00002 -0.00000 0.00012 0.00012 2.08743 A29 2.09898 -0.00005 0.00002 -0.00040 -0.00038 2.09859 A30 2.09689 0.00003 -0.00002 0.00028 0.00027 2.09715 A31 2.09986 -0.00001 -0.00001 -0.00008 -0.00009 2.09978 A32 2.09430 0.00001 -0.00000 0.00012 0.00012 2.09442 A33 2.08901 0.00000 0.00001 -0.00004 -0.00003 2.08898 A34 2.10502 -0.00002 0.00001 -0.00010 -0.00010 2.10493 A35 2.09285 -0.00005 0.00001 -0.00022 -0.00021 2.09264 A36 2.08508 0.00007 -0.00001 0.00032 0.00031 2.08539 D1 2.20617 -0.00027 0.00128 0.00536 0.00664 2.21281 D2 -1.91126 0.00012 -0.00045 0.00504 0.00460 -1.90666 D3 0.01171 0.00017 -0.00011 0.00323 0.00311 0.01482 D4 -0.90768 -0.00028 0.00139 0.00454 0.00593 -0.90175 D5 1.25807 0.00011 -0.00034 0.00422 0.00389 1.26197 D6 -3.10213 0.00017 0.00000 0.00241 0.00240 -3.09974 D7 -3.10668 -0.00001 0.00015 -0.00120 -0.00105 -3.10774 D8 0.03588 -0.00000 0.00011 -0.00070 -0.00059 0.03529 D9 0.00815 -0.00001 0.00004 -0.00042 -0.00038 0.00776 D10 -3.13247 0.00000 0.00000 0.00008 0.00008 -3.13239 D11 3.10831 0.00002 -0.00017 0.00131 0.00114 3.10945 D12 -0.05642 0.00001 -0.00008 0.00119 0.00111 -0.05530 D13 -0.00573 0.00001 -0.00006 0.00050 0.00044 -0.00529 D14 3.11273 0.00000 0.00003 0.00038 0.00041 3.11314 D15 3.14159 0.00148 0.00000 0.00000 0.00000 3.14159 D16 -1.02370 0.00076 0.00198 0.00084 0.00282 -1.02087 D17 0.96211 0.00088 0.00215 0.00224 0.00439 0.96650 D18 0.99299 0.00064 0.00231 -0.00021 0.00210 0.99509 D19 3.11089 -0.00008 0.00429 0.00063 0.00492 3.11581 D20 -1.18648 0.00003 0.00446 0.00203 0.00649 -1.17999 D21 -0.95041 0.00077 0.00229 0.00176 0.00405 -0.94636 D22 1.16749 0.00005 0.00428 0.00260 0.00687 1.17436 D23 -3.12989 0.00017 0.00444 0.00399 0.00844 -3.12145 D24 3.04045 -0.00021 0.00135 0.00493 0.00628 3.04672 D25 -1.14705 -0.00020 0.00140 0.00488 0.00627 -1.14078 D26 0.95670 -0.00025 0.00141 0.00431 0.00571 0.96241 D27 0.96260 0.00013 0.00038 0.00256 0.00293 0.96553 D28 3.05829 0.00014 0.00042 0.00251 0.00293 3.06121 D29 -1.12115 0.00009 0.00043 0.00194 0.00236 -1.11879 D30 -1.06669 0.00015 0.00009 0.00271 0.00282 -1.06387 D31 1.02901 0.00015 0.00014 0.00266 0.00281 1.03182 D32 3.13275 0.00011 0.00015 0.00209 0.00225 3.13500 D33 -0.00458 0.00001 -0.00000 0.00008 0.00008 -0.00450 D34 3.14062 -0.00000 0.00002 -0.00032 -0.00030 3.14032 D35 3.13604 -0.00001 0.00003 -0.00042 -0.00039 3.13566 D36 -0.00195 -0.00002 0.00005 -0.00082 -0.00076 -0.00271 D37 -0.00153 0.00000 -0.00001 0.00019 0.00018 -0.00136 D38 -3.13829 0.00000 -0.00002 0.00020 0.00018 -3.13810 D39 3.13644 0.00001 -0.00003 0.00059 0.00056 3.13700 D40 -0.00031 0.00001 -0.00004 0.00061 0.00056 0.00025 D41 0.00392 -0.00000 -0.00001 -0.00011 -0.00012 0.00380 D42 -3.13360 0.00001 -0.00004 0.00032 0.00028 -3.13332 D43 3.14068 -0.00000 -0.00000 -0.00013 -0.00013 3.14055 D44 0.00316 0.00001 -0.00003 0.00030 0.00027 0.00343 D45 -0.00023 -0.00000 0.00005 -0.00024 -0.00019 -0.00042 D46 -3.11880 0.00000 -0.00004 -0.00012 -0.00016 -3.11895 D47 3.13730 -0.00001 0.00008 -0.00067 -0.00059 3.13671 D48 0.01873 -0.00001 -0.00001 -0.00054 -0.00055 0.01818 Item Value Threshold Converged? Maximum Force 0.000600 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.022490 0.001800 NO RMS Displacement 0.005299 0.001200 NO Predicted change in Energy=-3.909516D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141788 0.078245 -0.367577 2 6 0 0.535608 0.419758 1.038906 3 6 0 1.957597 0.031773 1.427250 4 6 0 2.369486 0.374749 2.857157 5 1 0 3.363147 -0.025786 3.068779 6 1 0 2.396166 1.452570 3.015535 7 1 0 1.676280 -0.054499 3.585885 8 6 0 -1.018739 -0.664612 -0.591133 9 6 0 -1.393553 -1.034013 -1.879022 10 6 0 -0.611653 -0.658775 -2.964486 11 6 0 0.544884 0.088567 -2.753787 12 6 0 0.918421 0.453503 -1.467888 13 1 0 1.808769 1.052556 -1.321169 14 1 0 1.155360 0.391264 -3.596290 15 1 0 -0.901473 -0.941490 -3.969405 16 1 0 -2.297376 -1.611708 -2.031899 17 1 0 -1.636146 -0.955781 0.251674 18 1 0 2.018983 -1.052886 1.274129 19 1 0 2.662798 0.478328 0.722320 20 35 0 0.249186 2.418895 1.318594 21 1 0 -0.179973 0.000369 1.742257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499973 0.000000 3 C 2.553571 1.524269 0.000000 4 C 3.930580 2.582861 1.527062 0.000000 5 H 4.711319 3.509112 2.161829 1.092050 0.000000 6 H 4.291438 2.904383 2.175697 1.089722 1.767321 7 H 4.242895 2.830752 2.178598 1.093542 1.764580 8 C 1.395935 2.499776 3.662976 4.944799 5.744909 9 C 2.424635 3.788063 4.826752 6.210995 6.937107 10 C 2.802642 4.301928 5.134709 6.621698 7.252585 11 C 2.420039 3.807137 4.413621 5.907094 6.469773 12 C 1.398092 2.536080 3.104765 4.562653 5.175689 13 H 2.153473 2.755235 2.935635 4.269922 4.780226 14 H 3.398513 4.676531 5.099879 6.566685 7.033591 15 H 3.886054 5.385292 6.184287 7.683333 8.280189 16 H 3.402268 4.645696 5.724642 7.044748 7.782903 17 H 2.147960 2.688561 3.907970 4.960236 5.813252 18 H 2.738342 2.103428 1.097132 2.160317 2.466269 19 H 2.775506 2.151416 1.092541 2.157380 2.500098 20 Br 2.886754 2.038826 2.937487 3.322858 4.328553 21 H 2.135649 1.087496 2.160884 2.807651 3.783390 6 7 8 9 10 6 H 0.000000 7 H 1.764878 0.000000 8 C 5.399267 5.008278 0.000000 9 C 6.670964 6.344174 1.391259 0.000000 10 C 7.018931 6.964707 2.408019 1.389389 0.000000 11 C 6.210702 6.441426 2.772953 2.404774 1.393016 12 C 4.825241 5.135469 2.402388 2.779741 2.412072 13 H 4.394547 5.032127 3.387686 3.862621 3.389335 14 H 6.810448 7.214825 3.856494 3.387828 2.150371 15 H 8.086738 8.032059 3.391627 2.149512 1.083414 16 H 7.542925 7.055093 2.146558 1.083512 2.149292 17 H 5.449644 4.785545 1.084572 2.145889 3.388433 18 H 3.074423 2.541346 3.585765 4.646301 5.004140 19 H 2.505809 3.075245 4.072490 5.050558 5.060392 20 Br 2.902226 3.646215 3.842227 4.984568 5.343957 21 H 3.219723 2.616801 2.567185 3.956816 4.772237 11 12 13 14 15 11 C 0.000000 12 C 1.387892 0.000000 13 H 2.139877 1.083102 0.000000 14 H 1.083567 2.142453 2.457728 0.000000 15 H 2.151905 3.393465 4.281914 2.479114 0.000000 16 H 3.389764 3.863231 4.946096 4.287260 2.480255 17 H 3.857506 3.386560 4.286571 4.941038 4.284560 18 H 4.438467 3.316489 3.348529 5.152901 6.003009 19 H 4.089106 2.800085 2.288001 4.574969 6.060708 20 Br 4.701293 3.474929 3.356714 5.393378 6.370176 21 H 4.554955 3.422986 3.800891 5.516883 5.833588 16 17 18 19 20 16 H 0.000000 17 H 2.466206 0.000000 18 H 5.465624 3.796684 0.000000 19 H 6.046262 4.556215 1.750316 0.000000 20 Br 5.827224 4.010142 3.897105 3.153866 0.000000 21 H 4.618056 2.292706 2.482720 3.057787 2.492576 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6199762 0.5485242 0.4860563 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 743.8380479941 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.09D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.000753 -0.002858 -0.000696 Rot= 1.000000 -0.000090 0.000003 -0.000042 Ang= -0.01 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83664384 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000621602 -0.001674861 0.000514398 2 6 0.000569138 0.001600278 -0.000539788 3 6 0.000601057 0.001674144 -0.000636917 4 6 -0.000625884 -0.001664433 0.000577848 5 1 0.000003972 0.000010011 0.000006563 6 1 -0.000015526 0.000021993 -0.000006626 7 1 -0.000006876 0.000008863 0.000003576 8 6 0.000001222 -0.000002886 0.000050556 9 6 -0.000018074 -0.000001291 -0.000024804 10 6 0.000023906 0.000013379 0.000010509 11 6 -0.000017393 -0.000016363 -0.000010806 12 6 0.000009480 0.000004080 0.000023320 13 1 -0.000002790 -0.000002407 0.000016642 14 1 -0.000003455 0.000001095 -0.000002483 15 1 -0.000005621 -0.000003089 -0.000001132 16 1 0.000003383 -0.000000270 -0.000007088 17 1 0.000003091 0.000001427 -0.000010903 18 1 0.000031823 -0.000001510 0.000009952 19 1 -0.000006224 -0.000009807 0.000006871 20 35 0.000046439 0.000023288 0.000039986 21 1 0.000029934 0.000018359 -0.000019672 ------------------------------------------------------------------- Cartesian Forces: Max 0.001674861 RMS 0.000466540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001664969 RMS 0.000276092 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 31 out of 61 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= -4.42D-06 DEPred=-3.91D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 1.3931D+00 7.1075D-02 Trust test= 1.13D+00 RLast= 2.37D-02 DXMaxT set to 8.28D-01 ITU= 1 1 0 Eigenvalues --- 0.00232 0.00294 0.01432 0.01654 0.02059 Eigenvalues --- 0.02137 0.02196 0.02248 0.02297 0.02544 Eigenvalues --- 0.02705 0.02857 0.03386 0.04312 0.05269 Eigenvalues --- 0.05499 0.05941 0.08048 0.09665 0.11663 Eigenvalues --- 0.12298 0.13180 0.14334 0.14846 0.15389 Eigenvalues --- 0.15898 0.15917 0.16017 0.16565 0.18520 Eigenvalues --- 0.20806 0.21884 0.22041 0.22538 0.22956 Eigenvalues --- 0.25176 0.28479 0.31365 0.31828 0.33796 Eigenvalues --- 0.33871 0.34606 0.34696 0.34901 0.35242 Eigenvalues --- 0.35451 0.35567 0.35580 0.35598 0.35664 Eigenvalues --- 0.36106 0.42613 0.42737 0.46277 0.47324 Eigenvalues --- 0.485321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.53809945D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14445 -0.14445 Iteration 1 RMS(Cart)= 0.00112026 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83454 0.00002 -0.00004 0.00006 0.00001 2.83455 R2 2.63794 0.00000 0.00000 0.00000 0.00000 2.63794 R3 2.64201 -0.00003 -0.00002 -0.00003 -0.00005 2.64196 R4 2.88045 -0.00004 0.00006 -0.00010 -0.00004 2.88041 R5 3.85282 0.00002 0.00021 0.00024 0.00044 3.85326 R6 2.05507 -0.00004 -0.00004 -0.00007 -0.00011 2.05496 R7 2.88573 0.00001 0.00003 0.00005 0.00008 2.88581 R8 2.07328 0.00000 -0.00008 0.00003 -0.00004 2.07324 R9 2.06460 -0.00001 0.00001 -0.00004 -0.00003 2.06458 R10 2.06368 0.00000 0.00000 -0.00000 0.00000 2.06368 R11 2.05928 0.00002 -0.00000 0.00003 0.00003 2.05931 R12 2.06649 0.00000 0.00002 -0.00001 0.00002 2.06651 R13 2.62910 0.00003 0.00000 0.00003 0.00004 2.62914 R14 2.04954 -0.00001 -0.00001 -0.00002 -0.00003 2.04951 R15 2.62556 -0.00000 0.00002 0.00001 0.00002 2.62559 R16 2.04754 -0.00000 0.00000 -0.00001 -0.00000 2.04754 R17 2.63242 -0.00001 -0.00002 -0.00004 -0.00005 2.63236 R18 2.04736 0.00000 0.00000 0.00001 0.00001 2.04737 R19 2.62274 0.00001 0.00002 0.00002 0.00004 2.62277 R20 2.04764 0.00000 -0.00000 0.00000 0.00000 2.04765 R21 2.04677 -0.00000 -0.00001 -0.00001 -0.00002 2.04675 A1 2.08243 0.00001 0.00003 -0.00001 0.00002 2.08245 A2 2.13058 -0.00003 -0.00007 -0.00005 -0.00012 2.13045 A3 2.06987 0.00002 0.00004 0.00006 0.00010 2.06997 A4 2.01073 0.00006 0.00016 0.00025 0.00041 2.01114 A5 1.89125 0.00069 -0.00020 0.00025 0.00005 1.89129 A6 1.92398 -0.00064 0.00026 -0.00011 0.00015 1.92413 A7 1.92377 -0.00006 -0.00019 -0.00041 -0.00060 1.92317 A8 1.92934 -0.00005 0.00012 -0.00008 0.00003 1.92938 A9 1.76907 0.00001 -0.00020 0.00008 -0.00013 1.76894 A10 2.01864 -0.00012 -0.00034 -0.00018 -0.00053 2.01811 A11 1.84241 0.00008 0.00040 0.00014 0.00054 1.84295 A12 1.91106 0.00000 -0.00001 0.00008 0.00007 1.91113 A13 1.91520 -0.00063 0.00025 -0.00019 0.00006 1.91527 A14 1.91587 0.00066 -0.00027 0.00021 -0.00006 1.91581 A15 1.85242 -0.00002 0.00002 -0.00005 -0.00003 1.85240 A16 1.92251 0.00002 0.00010 0.00013 0.00022 1.92273 A17 1.94426 -0.00003 -0.00006 -0.00014 -0.00020 1.94405 A18 1.94427 0.00000 0.00000 -0.00002 -0.00002 1.94425 A19 1.88844 0.00000 -0.00002 0.00003 0.00001 1.88845 A20 1.87936 -0.00000 0.00001 0.00006 0.00007 1.87943 A21 1.88274 0.00000 -0.00003 -0.00005 -0.00008 1.88267 A22 2.11008 -0.00002 -0.00004 -0.00005 -0.00009 2.10999 A23 2.08482 0.00001 0.00001 0.00005 0.00006 2.08487 A24 2.08829 0.00000 0.00003 0.00001 0.00003 2.08832 A25 2.09426 -0.00001 0.00000 -0.00001 -0.00000 2.09426 A26 2.09082 0.00001 0.00005 0.00003 0.00008 2.09090 A27 2.09810 -0.00000 -0.00005 -0.00003 -0.00008 2.09802 A28 2.08743 0.00001 0.00002 0.00004 0.00006 2.08749 A29 2.09859 -0.00001 -0.00006 -0.00005 -0.00010 2.09849 A30 2.09715 0.00000 0.00004 0.00000 0.00004 2.09720 A31 2.09978 -0.00000 -0.00001 -0.00002 -0.00004 2.09974 A32 2.09442 -0.00000 0.00002 -0.00001 0.00000 2.09442 A33 2.08898 0.00000 -0.00000 0.00004 0.00003 2.08901 A34 2.10493 -0.00001 -0.00001 -0.00001 -0.00003 2.10490 A35 2.09264 -0.00001 -0.00003 -0.00006 -0.00009 2.09255 A36 2.08539 0.00002 0.00004 0.00007 0.00012 2.08551 D1 2.21281 -0.00036 0.00096 0.00057 0.00153 2.21434 D2 -1.90666 0.00015 0.00066 0.00041 0.00107 -1.90559 D3 0.01482 0.00021 0.00045 0.00057 0.00102 0.01584 D4 -0.90175 -0.00036 0.00086 0.00057 0.00143 -0.90032 D5 1.26197 0.00015 0.00056 0.00041 0.00097 1.26294 D6 -3.09974 0.00021 0.00035 0.00058 0.00092 -3.09881 D7 -3.10774 -0.00000 -0.00015 -0.00007 -0.00022 -3.10796 D8 0.03529 -0.00000 -0.00009 -0.00002 -0.00010 0.03519 D9 0.00776 -0.00000 -0.00006 -0.00007 -0.00013 0.00764 D10 -3.13239 -0.00000 0.00001 -0.00002 -0.00001 -3.13240 D11 3.10945 0.00000 0.00016 0.00002 0.00019 3.10964 D12 -0.05530 0.00000 0.00016 0.00003 0.00019 -0.05511 D13 -0.00529 0.00000 0.00006 0.00003 0.00009 -0.00520 D14 3.11314 0.00000 0.00006 0.00004 0.00010 3.11323 D15 3.14159 0.00166 0.00000 0.00000 0.00000 3.14159 D16 -1.02087 0.00085 0.00041 -0.00026 0.00015 -1.02072 D17 0.96650 0.00086 0.00063 -0.00020 0.00043 0.96693 D18 0.99509 0.00075 0.00030 -0.00019 0.00011 0.99521 D19 3.11581 -0.00007 0.00071 -0.00045 0.00026 3.11607 D20 -1.17999 -0.00006 0.00094 -0.00040 0.00054 -1.17945 D21 -0.94636 0.00079 0.00058 -0.00002 0.00057 -0.94579 D22 1.17436 -0.00003 0.00099 -0.00027 0.00072 1.17507 D23 -3.12145 -0.00001 0.00122 -0.00022 0.00100 -3.12045 D24 3.04672 -0.00030 0.00091 -0.00014 0.00076 3.04748 D25 -1.14078 -0.00030 0.00091 -0.00011 0.00080 -1.13998 D26 0.96241 -0.00031 0.00082 -0.00028 0.00054 0.96295 D27 0.96553 0.00015 0.00042 -0.00005 0.00037 0.96590 D28 3.06121 0.00015 0.00042 -0.00002 0.00040 3.06162 D29 -1.11879 0.00014 0.00034 -0.00019 0.00015 -1.11864 D30 -1.06387 0.00016 0.00041 -0.00001 0.00040 -1.06347 D31 1.03182 0.00016 0.00041 0.00003 0.00044 1.03225 D32 3.13500 0.00015 0.00033 -0.00014 0.00018 3.13518 D33 -0.00450 0.00000 0.00001 0.00008 0.00009 -0.00441 D34 3.14032 0.00000 -0.00004 0.00001 -0.00003 3.14029 D35 3.13566 0.00000 -0.00006 0.00003 -0.00003 3.13563 D36 -0.00271 -0.00000 -0.00011 -0.00004 -0.00015 -0.00286 D37 -0.00136 -0.00000 0.00003 -0.00004 -0.00001 -0.00137 D38 -3.13810 -0.00000 0.00003 -0.00002 0.00000 -3.13810 D39 3.13700 0.00000 0.00008 0.00003 0.00011 3.13710 D40 0.00025 0.00000 0.00008 0.00004 0.00012 0.00038 D41 0.00380 -0.00000 -0.00002 -0.00001 -0.00002 0.00377 D42 -3.13332 0.00000 0.00004 0.00002 0.00006 -3.13326 D43 3.14055 -0.00000 -0.00002 -0.00002 -0.00004 3.14050 D44 0.00343 0.00000 0.00004 0.00001 0.00004 0.00347 D45 -0.00042 -0.00000 -0.00003 0.00001 -0.00002 -0.00044 D46 -3.11895 0.00000 -0.00002 0.00000 -0.00002 -3.11897 D47 3.13671 -0.00000 -0.00009 -0.00002 -0.00010 3.13661 D48 0.01818 -0.00000 -0.00008 -0.00002 -0.00010 0.01807 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.004342 0.001800 NO RMS Displacement 0.001120 0.001200 YES Predicted change in Energy=-1.791450D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141917 0.077584 -0.367652 2 6 0 0.536008 0.418818 1.038831 3 6 0 1.958293 0.031914 1.427077 4 6 0 2.369169 0.375180 2.857252 5 1 0 3.363436 -0.023630 3.069290 6 1 0 2.393868 1.453047 3.015755 7 1 0 1.676327 -0.055290 3.585618 8 6 0 -1.019151 -0.664427 -0.591220 9 6 0 -1.394268 -1.033269 -1.879203 10 6 0 -0.612081 -0.658394 -2.964601 11 6 0 0.545015 0.088011 -2.753835 12 6 0 0.918848 0.452438 -1.467857 13 1 0 1.809638 1.050765 -1.320914 14 1 0 1.155650 0.390444 -3.596317 15 1 0 -0.902217 -0.940718 -3.969545 16 1 0 -2.298460 -1.610329 -2.032270 17 1 0 -1.636756 -0.955259 0.251537 18 1 0 2.021190 -1.052601 1.273706 19 1 0 2.663207 0.479557 0.722572 20 35 0 0.249107 2.418020 1.319268 21 1 0 -0.179180 -0.000834 1.742338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499981 0.000000 3 C 2.553890 1.524245 0.000000 4 C 3.930549 2.582448 1.527106 0.000000 5 H 4.711793 3.508970 2.162030 1.092051 0.000000 6 H 4.290760 2.903360 2.175602 1.089739 1.767344 7 H 4.242689 2.830411 2.178626 1.093550 1.764634 8 C 1.395937 2.499801 3.663821 4.945043 5.746043 9 C 2.424592 3.788067 4.827605 6.211376 6.938494 10 C 2.802557 4.301856 5.135191 6.621941 7.253654 11 C 2.420014 3.807076 4.413674 5.907139 6.470296 12 C 1.398066 2.535978 3.104501 4.562452 5.175746 13 H 2.153389 2.754975 2.934554 4.269258 4.779383 14 H 3.398502 4.676469 5.099732 6.566690 7.033924 15 H 3.885973 5.385226 6.184824 7.683665 8.281427 16 H 3.402271 4.645784 5.725731 7.045313 7.784638 17 H 2.147985 2.688647 3.909064 4.960570 5.814600 18 H 2.739167 2.103807 1.097111 2.160386 2.466683 19 H 2.776162 2.151438 1.092527 2.157362 2.500120 20 Br 2.887010 2.039059 2.937080 3.321634 4.327040 21 H 2.135722 1.087439 2.160846 2.806868 3.783047 6 7 8 9 10 6 H 0.000000 7 H 1.764849 0.000000 8 C 5.398394 5.008256 0.000000 9 C 6.670259 6.344231 1.391279 0.000000 10 C 7.018445 6.964619 2.408045 1.389402 0.000000 11 C 6.210454 6.441200 2.773027 2.404801 1.392987 12 C 4.824902 5.135092 2.402440 2.779755 2.412040 13 H 4.394298 5.031420 3.387680 3.862628 3.389344 14 H 6.810419 7.214567 3.856568 3.387849 2.150348 15 H 8.086328 8.032021 3.391620 2.149467 1.083419 16 H 7.542200 7.055334 2.146623 1.083509 2.149256 17 H 5.448557 4.785662 1.084555 2.145912 3.388456 18 H 3.074394 2.541358 3.587798 4.648285 5.005273 19 H 2.505776 3.075228 4.073636 5.051830 5.061392 20 Br 2.899869 3.645622 3.841864 4.984204 5.343922 21 H 3.218065 2.616019 2.567372 3.957009 4.772323 11 12 13 14 15 11 C 0.000000 12 C 1.387911 0.000000 13 H 2.139959 1.083094 0.000000 14 H 1.083567 2.142490 2.457882 0.000000 15 H 2.151909 3.393465 4.281986 2.479133 0.000000 16 H 3.389744 3.863243 4.946101 4.287215 2.480103 17 H 3.857563 3.386597 4.286533 4.941096 4.284541 18 H 4.438600 3.316092 3.346783 5.152539 6.004207 19 H 4.089676 2.800269 2.287072 4.575312 6.061798 20 Br 4.701772 3.475648 3.357857 5.394058 6.370102 21 H 4.554988 3.422933 3.800628 5.516893 5.833675 16 17 18 19 20 16 H 0.000000 17 H 2.466322 0.000000 18 H 5.468081 3.799325 0.000000 19 H 6.047721 4.557440 1.750270 0.000000 20 Br 5.826705 4.009431 3.897122 3.153024 0.000000 21 H 4.618386 2.293020 2.483437 3.057755 2.492643 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6205107 0.5484688 0.4860636 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 743.8459646018 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.09D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.000001 -0.000669 0.000188 Rot= 1.000000 -0.000074 -0.000023 -0.000026 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) = -2923.83664403 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000601243 -0.001666040 0.000572092 2 6 0.000596214 0.001639259 -0.000564158 3 6 0.000615508 0.001691351 -0.000592272 4 6 -0.000609543 -0.001656425 0.000576295 5 1 -0.000001444 0.000000752 -0.000001102 6 1 -0.000002585 0.000003026 -0.000000591 7 1 0.000000071 0.000002925 -0.000000339 8 6 -0.000003207 0.000001344 0.000006958 9 6 -0.000000889 -0.000003335 -0.000008197 10 6 -0.000001669 0.000000033 0.000005711 11 6 0.000000515 0.000002392 0.000001412 12 6 -0.000000209 -0.000000521 0.000001999 13 1 -0.000000358 0.000000338 0.000002418 14 1 -0.000000677 -0.000001881 -0.000000646 15 1 0.000001448 0.000000053 -0.000001472 16 1 -0.000000752 0.000002148 0.000000545 17 1 0.000000845 -0.000001154 -0.000002212 18 1 -0.000000082 -0.000011719 0.000006273 19 1 -0.000004187 -0.000005794 -0.000000844 20 35 0.000010112 0.000006354 0.000005133 21 1 0.000002132 -0.000003105 -0.000007004 ------------------------------------------------------------------- Cartesian Forces: Max 0.001691351 RMS 0.000469106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001676634 RMS 0.000276847 Search for a local minimum. Step number 4 out of a maximum of 115 on scan point 31 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.96D-07 DEPred=-1.79D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.85D-03 DXMaxT set to 8.28D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00233 0.00293 0.01445 0.01655 0.02058 Eigenvalues --- 0.02143 0.02197 0.02249 0.02298 0.02544 Eigenvalues --- 0.02705 0.02857 0.03370 0.04299 0.05260 Eigenvalues --- 0.05501 0.06018 0.08005 0.09719 0.11507 Eigenvalues --- 0.12156 0.13134 0.14342 0.14900 0.15413 Eigenvalues --- 0.15892 0.15922 0.16017 0.16459 0.18255 Eigenvalues --- 0.20838 0.21671 0.22102 0.22272 0.22885 Eigenvalues --- 0.24481 0.28363 0.30724 0.31751 0.33494 Eigenvalues --- 0.33921 0.34602 0.34698 0.34867 0.35133 Eigenvalues --- 0.35278 0.35458 0.35575 0.35596 0.35643 Eigenvalues --- 0.36041 0.42574 0.42726 0.46291 0.47338 Eigenvalues --- 0.484411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.61745268D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21591 -0.24935 0.03344 Iteration 1 RMS(Cart)= 0.00009582 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83455 -0.00000 0.00001 -0.00003 -0.00002 2.83453 R2 2.63794 0.00000 0.00000 0.00001 0.00001 2.63795 R3 2.64196 -0.00001 -0.00001 -0.00000 -0.00001 2.64195 R4 2.88041 -0.00001 -0.00002 -0.00000 -0.00003 2.88038 R5 3.85326 0.00001 0.00005 0.00004 0.00009 3.85335 R6 2.05496 -0.00000 -0.00001 0.00000 -0.00001 2.05495 R7 2.88581 0.00000 0.00001 0.00001 0.00002 2.88583 R8 2.07324 0.00001 0.00001 0.00002 0.00003 2.07327 R9 2.06458 -0.00000 -0.00001 -0.00001 -0.00002 2.06456 R10 2.06368 -0.00000 -0.00000 -0.00001 -0.00001 2.06367 R11 2.05931 0.00000 0.00001 -0.00000 0.00001 2.05931 R12 2.06651 -0.00000 -0.00000 -0.00000 -0.00001 2.06650 R13 2.62914 0.00000 0.00001 0.00000 0.00001 2.62914 R14 2.04951 -0.00000 -0.00000 -0.00000 -0.00001 2.04951 R15 2.62559 -0.00000 0.00000 -0.00001 -0.00001 2.62558 R16 2.04754 -0.00000 -0.00000 0.00000 -0.00000 2.04753 R17 2.63236 0.00000 -0.00001 0.00001 0.00000 2.63237 R18 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R19 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R20 2.04765 -0.00000 0.00000 -0.00000 -0.00000 2.04764 R21 2.04675 0.00000 -0.00000 0.00000 -0.00000 2.04675 A1 2.08245 -0.00000 -0.00000 -0.00002 -0.00002 2.08243 A2 2.13045 0.00000 -0.00001 0.00002 0.00001 2.13046 A3 2.06997 0.00000 0.00001 0.00000 0.00001 2.06999 A4 2.01114 0.00001 0.00005 -0.00001 0.00004 2.01117 A5 1.89129 0.00064 0.00006 -0.00003 0.00003 1.89132 A6 1.92413 -0.00063 -0.00003 0.00001 -0.00002 1.92412 A7 1.92317 0.00004 -0.00009 -0.00003 -0.00012 1.92306 A8 1.92938 -0.00005 -0.00002 0.00004 0.00002 1.92940 A9 1.76894 0.00000 0.00002 0.00002 0.00004 1.76898 A10 2.01811 0.00000 -0.00003 -0.00004 -0.00008 2.01803 A11 1.84295 0.00002 0.00002 -0.00001 0.00001 1.84296 A12 1.91113 -0.00003 0.00002 0.00003 0.00005 1.91118 A13 1.91527 -0.00066 -0.00005 -0.00004 -0.00008 1.91518 A14 1.91581 0.00063 0.00005 0.00004 0.00009 1.91590 A15 1.85240 0.00000 -0.00001 0.00002 0.00001 1.85241 A16 1.92273 -0.00000 0.00003 -0.00002 0.00001 1.92274 A17 1.94405 -0.00000 -0.00003 0.00001 -0.00002 1.94404 A18 1.94425 0.00000 -0.00001 -0.00000 -0.00001 1.94424 A19 1.88845 0.00000 0.00001 0.00001 0.00001 1.88846 A20 1.87943 0.00000 0.00001 0.00001 0.00002 1.87945 A21 1.88267 -0.00000 -0.00001 -0.00001 -0.00002 1.88265 A22 2.10999 -0.00000 -0.00001 0.00001 -0.00000 2.10998 A23 2.08487 0.00000 0.00001 0.00000 0.00001 2.08489 A24 2.08832 -0.00000 0.00000 -0.00001 -0.00001 2.08832 A25 2.09426 -0.00000 -0.00000 -0.00001 -0.00001 2.09425 A26 2.09090 0.00000 0.00001 -0.00000 0.00000 2.09091 A27 2.09802 0.00000 -0.00000 0.00002 0.00001 2.09803 A28 2.08749 0.00000 0.00001 0.00000 0.00001 2.08750 A29 2.09849 0.00000 -0.00001 0.00001 -0.00000 2.09849 A30 2.09720 -0.00000 0.00000 -0.00001 -0.00001 2.09718 A31 2.09974 0.00000 -0.00000 0.00001 0.00000 2.09974 A32 2.09442 -0.00000 -0.00000 -0.00001 -0.00002 2.09441 A33 2.08901 0.00000 0.00001 0.00001 0.00002 2.08903 A34 2.10490 -0.00000 -0.00000 -0.00001 -0.00001 2.10489 A35 2.09255 -0.00000 -0.00001 -0.00000 -0.00001 2.09254 A36 2.08551 0.00000 0.00001 0.00001 0.00003 2.08553 D1 2.21434 -0.00039 0.00011 0.00005 0.00016 2.21449 D2 -1.90559 0.00018 0.00008 -0.00003 0.00005 -1.90554 D3 0.01584 0.00021 0.00012 -0.00001 0.00010 0.01595 D4 -0.90032 -0.00039 0.00011 0.00003 0.00014 -0.90018 D5 1.26294 0.00018 0.00008 -0.00004 0.00004 1.26297 D6 -3.09881 0.00021 0.00012 -0.00003 0.00009 -3.09872 D7 -3.10796 -0.00000 -0.00001 0.00001 -0.00001 -3.10796 D8 0.03519 -0.00000 -0.00000 -0.00003 -0.00003 0.03516 D9 0.00764 0.00000 -0.00001 0.00002 0.00001 0.00764 D10 -3.13240 -0.00000 -0.00000 -0.00001 -0.00002 -3.13242 D11 3.10964 -0.00000 0.00000 -0.00000 -0.00000 3.10964 D12 -0.05511 -0.00000 0.00000 0.00000 0.00001 -0.05510 D13 -0.00520 -0.00000 0.00000 -0.00002 -0.00001 -0.00522 D14 3.11323 -0.00000 0.00001 -0.00001 -0.00000 3.11323 D15 3.14159 0.00168 0.00000 0.00000 0.00000 -3.14159 D16 -1.02072 0.00085 -0.00006 -0.00008 -0.00014 -1.02087 D17 0.96693 0.00085 -0.00005 -0.00004 -0.00010 0.96683 D18 0.99521 0.00078 -0.00005 0.00008 0.00003 0.99524 D19 3.11607 -0.00004 -0.00011 -0.00001 -0.00011 3.11596 D20 -1.17945 -0.00004 -0.00010 0.00003 -0.00007 -1.17952 D21 -0.94579 0.00078 -0.00001 0.00005 0.00003 -0.94576 D22 1.17507 -0.00004 -0.00007 -0.00004 -0.00011 1.17496 D23 -3.12045 -0.00004 -0.00007 -0.00000 -0.00007 -3.12052 D24 3.04748 -0.00032 -0.00005 -0.00003 -0.00008 3.04741 D25 -1.13998 -0.00032 -0.00004 -0.00003 -0.00006 -1.14004 D26 0.96295 -0.00032 -0.00007 -0.00003 -0.00010 0.96284 D27 0.96590 0.00015 -0.00002 0.00004 0.00002 0.96592 D28 3.06162 0.00015 -0.00001 0.00005 0.00004 3.06165 D29 -1.11864 0.00015 -0.00005 0.00004 -0.00001 -1.11865 D30 -1.06347 0.00017 -0.00001 0.00001 0.00001 -1.06346 D31 1.03225 0.00017 -0.00000 0.00002 0.00002 1.03227 D32 3.13518 0.00016 -0.00004 0.00001 -0.00002 3.13516 D33 -0.00441 0.00000 0.00002 -0.00001 0.00001 -0.00440 D34 3.14029 0.00000 0.00000 0.00002 0.00002 3.14031 D35 3.13563 0.00000 0.00001 0.00002 0.00003 3.13566 D36 -0.00286 0.00000 -0.00001 0.00005 0.00004 -0.00282 D37 -0.00137 -0.00000 -0.00001 -0.00000 -0.00001 -0.00138 D38 -3.13810 -0.00000 -0.00001 -0.00001 -0.00002 -3.13811 D39 3.13710 -0.00000 0.00000 -0.00003 -0.00002 3.13708 D40 0.00038 -0.00000 0.00001 -0.00004 -0.00003 0.00035 D41 0.00377 0.00000 -0.00000 0.00000 0.00000 0.00377 D42 -3.13326 -0.00000 0.00000 -0.00002 -0.00002 -3.13328 D43 3.14050 0.00000 -0.00000 0.00002 0.00001 3.14051 D44 0.00347 -0.00000 0.00000 -0.00001 -0.00001 0.00346 D45 -0.00044 0.00000 0.00000 0.00001 0.00001 -0.00043 D46 -3.11897 0.00000 0.00000 -0.00000 0.00000 -3.11897 D47 3.13661 0.00000 -0.00000 0.00003 0.00003 3.13664 D48 0.01807 0.00000 -0.00000 0.00002 0.00002 0.01809 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000336 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-1.000755D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3959 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3981 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5242 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0391 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0874 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5271 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0971 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0925 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0921 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0897 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0936 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3913 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0846 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3894 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.393 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3879 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0831 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.3158 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.066 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.6008 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.2296 -DE/DX = 0.0 ! ! A5 A(1,2,20) 108.3631 -DE/DX = 0.0006 ! ! A6 A(1,2,21) 110.2446 -DE/DX = -0.0006 ! ! A7 A(3,2,20) 110.1898 -DE/DX = 0.0 ! ! A8 A(3,2,21) 110.5453 -DE/DX = 0.0 ! ! A9 A(20,2,21) 101.353 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.6293 -DE/DX = 0.0 ! ! A11 A(2,3,18) 105.5932 -DE/DX = 0.0 ! ! A12 A(2,3,19) 109.4997 -DE/DX = 0.0 ! ! A13 A(4,3,18) 109.7367 -DE/DX = -0.0007 ! ! A14 A(4,3,19) 109.7679 -DE/DX = 0.0006 ! ! A15 A(18,3,19) 106.1345 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.1644 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.386 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.3971 -DE/DX = 0.0 ! ! A19 A(5,4,6) 108.2002 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.6835 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.8688 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.8933 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.4545 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.6521 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.9921 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.8 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.2077 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.6042 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2347 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1605 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.3064 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0015 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.6915 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6017 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.8944 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.4907 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 126.8721 -DE/DX = -0.0004 ! ! D2 D(8,1,2,20) -109.1823 -DE/DX = 0.0002 ! ! D3 D(8,1,2,21) 0.9077 -DE/DX = 0.0002 ! ! D4 D(12,1,2,3) -51.5845 -DE/DX = -0.0004 ! ! D5 D(12,1,2,20) 72.361 -DE/DX = 0.0002 ! ! D6 D(12,1,2,21) -177.549 -DE/DX = 0.0002 ! ! D7 D(2,1,8,9) -178.0728 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 2.0163 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.4376 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.4734 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 178.1691 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -3.1575 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.2982 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 178.3752 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -180.0 -DE/DX = 0.0017 ! ! D16 D(1,2,3,18) -58.4832 -DE/DX = 0.0009 ! ! D17 D(1,2,3,19) 55.4012 -DE/DX = 0.0009 ! ! D18 D(20,2,3,4) 57.0211 -DE/DX = 0.0008 ! ! D19 D(20,2,3,18) 178.5379 -DE/DX = 0.0 ! ! D20 D(20,2,3,19) -67.5778 -DE/DX = 0.0 ! ! D21 D(21,2,3,4) -54.19 -DE/DX = 0.0008 ! ! D22 D(21,2,3,18) 67.3268 -DE/DX = 0.0 ! ! D23 D(21,2,3,19) -178.7889 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) 174.608 -DE/DX = -0.0003 ! ! D25 D(2,3,4,6) -65.3161 -DE/DX = -0.0003 ! ! D26 D(2,3,4,7) 55.1728 -DE/DX = -0.0003 ! ! D27 D(18,3,4,5) 55.3418 -DE/DX = 0.0002 ! ! D28 D(18,3,4,6) 175.4177 -DE/DX = 0.0002 ! ! D29 D(18,3,4,7) -64.0934 -DE/DX = 0.0002 ! ! D30 D(19,3,4,5) -60.9322 -DE/DX = 0.0002 ! ! D31 D(19,3,4,6) 59.1437 -DE/DX = 0.0002 ! ! D32 D(19,3,4,7) 179.6326 -DE/DX = 0.0002 ! ! D33 D(1,8,9,10) -0.2526 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.9253 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.6582 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.1639 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.0784 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.7996 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.7429 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) 0.0217 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.2162 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.5225 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.9376 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.1989 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) -0.0252 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.7039 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.7143 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 1.0355 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01738701 RMS(Int)= 0.00824422 Iteration 2 RMS(Cart)= 0.00023034 RMS(Int)= 0.00824325 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00824325 Iteration 1 RMS(Cart)= 0.01131022 RMS(Int)= 0.00536377 Iteration 2 RMS(Cart)= 0.00736016 RMS(Int)= 0.00594218 Iteration 3 RMS(Cart)= 0.00478980 RMS(Int)= 0.00682557 Iteration 4 RMS(Cart)= 0.00311722 RMS(Int)= 0.00754337 Iteration 5 RMS(Cart)= 0.00202877 RMS(Int)= 0.00805445 Iteration 6 RMS(Cart)= 0.00132041 RMS(Int)= 0.00840214 Iteration 7 RMS(Cart)= 0.00085941 RMS(Int)= 0.00863399 Iteration 8 RMS(Cart)= 0.00055936 RMS(Int)= 0.00878706 Iteration 9 RMS(Cart)= 0.00036407 RMS(Int)= 0.00888755 Iteration 10 RMS(Cart)= 0.00023697 RMS(Int)= 0.00895331 Iteration 11 RMS(Cart)= 0.00015424 RMS(Int)= 0.00899625 Iteration 12 RMS(Cart)= 0.00010039 RMS(Int)= 0.00902427 Iteration 13 RMS(Cart)= 0.00006534 RMS(Int)= 0.00904253 Iteration 14 RMS(Cart)= 0.00004253 RMS(Int)= 0.00905443 Iteration 15 RMS(Cart)= 0.00002768 RMS(Int)= 0.00906217 Iteration 16 RMS(Cart)= 0.00001802 RMS(Int)= 0.00906722 Iteration 17 RMS(Cart)= 0.00001173 RMS(Int)= 0.00907050 Iteration 18 RMS(Cart)= 0.00000763 RMS(Int)= 0.00907264 Iteration 19 RMS(Cart)= 0.00000497 RMS(Int)= 0.00907403 Iteration 20 RMS(Cart)= 0.00000323 RMS(Int)= 0.00907494 Iteration 21 RMS(Cart)= 0.00000210 RMS(Int)= 0.00907553 Iteration 22 RMS(Cart)= 0.00000137 RMS(Int)= 0.00907591 Iteration 23 RMS(Cart)= 0.00000089 RMS(Int)= 0.00907616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152984 0.106100 -0.379497 2 6 0 0.555149 0.478949 1.016664 3 6 0 1.972934 0.082831 1.411980 4 6 0 2.345415 0.328074 2.872894 5 1 0 3.331352 -0.090677 3.085466 6 1 0 2.371144 1.393133 3.103116 7 1 0 1.630250 -0.144973 3.551890 8 6 0 -1.003029 -0.650648 -0.578735 9 6 0 -1.385052 -1.048565 -1.856029 10 6 0 -0.615000 -0.688482 -2.955045 11 6 0 0.536892 0.072370 -2.768658 12 6 0 0.917650 0.465829 -1.493276 13 1 0 1.804090 1.074965 -1.365545 14 1 0 1.137993 0.363322 -3.621987 15 1 0 -0.910555 -0.993478 -3.951779 16 1 0 -2.285152 -1.636664 -1.990175 17 1 0 -1.611195 -0.930108 0.274681 18 1 0 2.038172 -0.997869 1.234279 19 1 0 2.683858 0.547643 0.724821 20 35 0 0.257050 2.469739 1.342306 21 1 0 -0.165392 0.039539 1.702457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500006 0.000000 3 C 2.553850 1.524236 0.000000 4 C 3.928623 2.583294 1.527467 0.000000 5 H 4.706029 3.508805 2.162397 1.092067 0.000000 6 H 4.324960 2.913220 2.176098 1.089960 1.767484 7 H 4.207274 2.823560 2.179115 1.093741 1.764723 8 C 1.395969 2.499841 3.654762 4.907516 5.703226 9 C 2.424655 3.788145 4.820374 6.178530 6.897853 10 C 2.802607 4.301931 5.134513 6.615309 7.240085 11 C 2.420044 3.807138 4.420414 5.929861 6.488941 12 C 1.398078 2.536016 3.114614 4.595751 5.205817 13 H 2.153402 2.754997 2.954231 4.337654 4.847963 14 H 3.398550 4.676554 5.110443 6.606254 7.071553 15 H 3.886050 5.385328 6.184081 7.676198 8.266296 16 H 3.402354 4.645880 5.715121 6.996556 7.726404 17 H 2.148024 2.688685 3.894287 4.897806 5.747515 18 H 2.716054 2.104211 1.097154 2.130161 2.433558 19 H 2.796390 2.149719 1.092543 2.185629 2.529692 20 Br 2.926128 2.039155 2.940483 3.360163 4.364134 21 H 2.107209 1.087462 2.158399 2.785198 3.762564 6 7 8 9 10 6 H 0.000000 7 H 1.765245 0.000000 8 C 5.396119 4.924624 0.000000 9 C 6.683114 6.257324 1.391316 0.000000 10 C 7.067636 6.904835 2.408080 1.389416 0.000000 11 C 6.291790 6.418099 2.773062 2.404840 1.393014 12 C 4.909109 5.131722 2.402481 2.779823 2.412098 13 H 4.515718 5.069481 3.387732 3.862717 3.389432 14 H 6.914346 7.208689 3.856617 3.387888 2.150369 15 H 8.138612 7.967478 3.391683 2.149500 1.083446 16 H 7.536735 6.947661 2.146679 1.083529 2.149286 17 H 5.408929 4.675842 1.084566 2.145949 3.388498 18 H 3.052919 2.503029 3.557595 4.612052 4.968447 19 H 2.543409 3.095501 4.090023 5.075893 5.094298 20 Br 2.954475 3.688449 3.874921 5.030339 5.403892 21 H 3.198136 2.584333 2.526228 3.915912 4.735450 11 12 13 14 15 11 C 0.000000 12 C 1.387943 0.000000 13 H 2.140027 1.083115 0.000000 14 H 1.083580 2.142538 2.457977 0.000000 15 H 2.151955 3.393545 4.282098 2.479157 0.000000 16 H 3.389802 3.863331 4.946210 4.287268 2.480140 17 H 3.857610 3.386646 4.286588 4.941156 4.284610 18 H 4.407126 3.292041 3.333244 5.123132 5.965753 19 H 4.127922 2.836571 2.328452 4.617187 6.096347 20 Br 4.767149 3.534484 3.416312 5.464179 6.433080 21 H 4.526053 3.401090 3.789935 5.491207 5.795928 16 17 18 19 20 16 H 0.000000 17 H 2.466376 0.000000 18 H 5.431048 3.774029 0.000000 19 H 6.069057 4.564412 1.750733 0.000000 20 Br 5.867773 4.023571 3.899791 3.156760 0.000000 21 H 4.575868 2.251468 2.480141 3.054859 2.492797 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6050248 0.5415972 0.4791483 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 741.0061967223 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.13D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.005201 0.039000 0.017246 Rot= 0.999998 0.001578 -0.000328 0.000978 Ang= 0.22 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83646161 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000969001 0.002722996 -0.001168967 2 6 -0.002504628 -0.003527185 0.001896373 3 6 -0.001400697 -0.003297218 0.000446408 4 6 0.000664817 0.003034662 -0.000796732 5 1 0.000003846 0.000171377 -0.000054538 6 1 0.000149575 0.000223049 0.000705590 7 1 -0.000108759 -0.000058158 -0.000790231 8 6 -0.000052457 0.000142227 -0.000002120 9 6 0.000101241 -0.000105117 0.000169415 10 6 0.000159060 0.000112156 0.000017006 11 6 0.000111422 -0.000076353 -0.000260428 12 6 -0.000347071 0.000152913 -0.000061973 13 1 0.000104795 0.000059225 0.000110726 14 1 -0.000018220 -0.000028994 -0.000034620 15 1 -0.000000115 0.000019620 0.000015552 16 1 0.000019550 0.000008725 0.000022285 17 1 -0.000059512 0.000029737 -0.000006114 18 1 -0.000679542 0.000050573 -0.002998303 19 1 0.001291098 0.000921883 0.002408267 20 35 0.000620694 -0.001896567 -0.002114942 21 1 0.000975900 0.001340448 0.002497346 ------------------------------------------------------------------- Cartesian Forces: Max 0.003527185 RMS 0.001209639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002958979 RMS 0.000824685 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 32 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00233 0.00293 0.01442 0.01655 0.02058 Eigenvalues --- 0.02143 0.02197 0.02249 0.02298 0.02544 Eigenvalues --- 0.02705 0.02857 0.03373 0.04327 0.05257 Eigenvalues --- 0.05493 0.05967 0.07999 0.09671 0.11540 Eigenvalues --- 0.12196 0.13142 0.14331 0.14862 0.15409 Eigenvalues --- 0.15891 0.15921 0.16017 0.16455 0.18293 Eigenvalues --- 0.20809 0.21686 0.22108 0.22265 0.22895 Eigenvalues --- 0.24428 0.28366 0.30685 0.31752 0.33506 Eigenvalues --- 0.33922 0.34601 0.34694 0.34889 0.35136 Eigenvalues --- 0.35282 0.35459 0.35575 0.35596 0.35643 Eigenvalues --- 0.36052 0.42574 0.42735 0.46291 0.47339 Eigenvalues --- 0.484411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.56836879D-04 EMin= 2.33212531D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02754309 RMS(Int)= 0.00058151 Iteration 2 RMS(Cart)= 0.00061398 RMS(Int)= 0.00010530 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00010530 Iteration 1 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83460 0.00010 0.00000 -0.00045 -0.00045 2.83416 R2 2.63800 -0.00015 0.00000 -0.00011 -0.00011 2.63788 R3 2.64198 0.00007 0.00000 -0.00017 -0.00017 2.64181 R4 2.88039 -0.00063 0.00000 -0.00157 -0.00157 2.87882 R5 3.85344 -0.00228 0.00000 -0.00523 -0.00523 3.84822 R6 2.05501 0.00039 0.00000 0.00033 0.00033 2.05533 R7 2.88650 -0.00018 0.00000 -0.00053 -0.00053 2.88597 R8 2.07332 0.00039 0.00000 0.00062 0.00062 2.07394 R9 2.06461 -0.00028 0.00000 -0.00035 -0.00035 2.06426 R10 2.06371 -0.00007 0.00000 -0.00027 -0.00027 2.06344 R11 2.05973 0.00037 0.00000 0.00061 0.00061 2.06034 R12 2.06687 -0.00039 0.00000 -0.00055 -0.00055 2.06633 R13 2.62921 -0.00010 0.00000 0.00002 0.00002 2.62922 R14 2.04953 0.00002 0.00000 -0.00008 -0.00008 2.04946 R15 2.62562 0.00016 0.00000 -0.00003 -0.00003 2.62558 R16 2.04757 -0.00002 0.00000 -0.00006 -0.00006 2.04751 R17 2.63242 -0.00013 0.00000 -0.00006 -0.00006 2.63236 R18 2.04742 -0.00002 0.00000 -0.00001 -0.00001 2.04741 R19 2.62283 0.00008 0.00000 0.00005 0.00005 2.62288 R20 2.04767 0.00001 0.00000 -0.00004 -0.00004 2.04763 R21 2.04679 0.00013 0.00000 0.00005 0.00005 2.04684 A1 2.08244 0.00015 0.00000 0.00035 0.00035 2.08279 A2 2.13046 -0.00020 0.00000 -0.00078 -0.00078 2.12968 A3 2.06998 0.00005 0.00000 0.00039 0.00039 2.07037 A4 2.01107 0.00024 0.00000 0.00293 0.00260 2.01367 A5 1.93063 -0.00250 0.00000 -0.02833 -0.02840 1.90223 A6 1.88483 0.00257 0.00000 0.03326 0.03323 1.91805 A7 1.92653 0.00066 0.00000 -0.00960 -0.00987 1.91666 A8 1.92596 -0.00128 0.00000 -0.00036 -0.00068 1.92528 A9 1.76901 0.00035 0.00000 0.00320 0.00346 1.77247 A10 2.01878 -0.00128 0.00000 -0.00998 -0.01021 2.00858 A11 1.84345 -0.00125 0.00000 0.00040 0.00034 1.84379 A12 1.90877 0.00221 0.00000 0.00711 0.00665 1.91542 A13 1.87398 0.00296 0.00000 0.03479 0.03494 1.90892 A14 1.95472 -0.00219 0.00000 -0.02940 -0.02942 1.92531 A15 1.85303 -0.00030 0.00000 0.00068 0.00094 1.85397 A16 1.92278 0.00002 0.00000 0.00227 0.00227 1.92505 A17 1.94406 0.00115 0.00000 0.00109 0.00108 1.94515 A18 1.94428 -0.00121 0.00000 -0.00335 -0.00334 1.94094 A19 1.88837 -0.00041 0.00000 -0.00094 -0.00095 1.88742 A20 1.87931 0.00043 0.00000 0.00036 0.00036 1.87967 A21 1.88276 0.00001 0.00000 0.00057 0.00057 1.88334 A22 2.10999 -0.00012 0.00000 -0.00031 -0.00030 2.10969 A23 2.08488 0.00009 0.00000 0.00029 0.00029 2.08517 A24 2.08832 0.00003 0.00000 0.00002 0.00002 2.08833 A25 2.09424 0.00009 0.00000 -0.00002 -0.00002 2.09422 A26 2.09092 -0.00007 0.00000 -0.00020 -0.00020 2.09071 A27 2.09802 -0.00003 0.00000 0.00022 0.00022 2.09824 A28 2.08749 0.00008 0.00000 0.00025 0.00025 2.08774 A29 2.09849 -0.00004 0.00000 0.00005 0.00005 2.09854 A30 2.09719 -0.00004 0.00000 -0.00030 -0.00030 2.09690 A31 2.09975 -0.00022 0.00000 -0.00021 -0.00021 2.09954 A32 2.09440 0.00006 0.00000 -0.00021 -0.00021 2.09419 A33 2.08902 0.00016 0.00000 0.00043 0.00043 2.08945 A34 2.10489 0.00012 0.00000 -0.00010 -0.00010 2.10478 A35 2.09253 -0.00016 0.00000 -0.00038 -0.00038 2.09215 A36 2.08554 0.00004 0.00000 0.00052 0.00052 2.08607 D1 2.18991 0.00048 0.00000 0.02882 0.02886 2.21877 D2 -1.89319 -0.00057 0.00000 -0.00623 -0.00602 -1.89921 D3 0.02813 -0.00003 0.00000 0.00110 0.00085 0.02897 D4 -0.92476 0.00048 0.00000 0.03050 0.03054 -0.89422 D5 1.27533 -0.00056 0.00000 -0.00455 -0.00434 1.27099 D6 -3.08654 -0.00002 0.00000 0.00278 0.00253 -3.08401 D7 -3.10796 0.00011 0.00000 0.00231 0.00231 -3.10565 D8 0.03516 0.00006 0.00000 0.00160 0.00161 0.03677 D9 0.00764 0.00011 0.00000 0.00066 0.00066 0.00831 D10 -3.13242 0.00005 0.00000 -0.00004 -0.00004 -3.13246 D11 3.10964 -0.00010 0.00000 -0.00282 -0.00282 3.10682 D12 -0.05510 -0.00002 0.00000 -0.00073 -0.00073 -0.05583 D13 -0.00522 -0.00010 0.00000 -0.00114 -0.00114 -0.00636 D14 3.11323 -0.00002 0.00000 0.00095 0.00095 3.11418 D15 -3.03688 -0.00286 0.00000 0.00000 0.00000 -3.03688 D16 -0.96733 -0.00078 0.00000 0.03805 0.03806 -0.92928 D17 1.02022 -0.00074 0.00000 0.04232 0.04241 1.06263 D18 1.04412 -0.00020 0.00000 0.04460 0.04456 1.08868 D19 3.11367 0.00189 0.00000 0.08265 0.08262 -3.08690 D20 -1.18197 0.00192 0.00000 0.08692 0.08697 -1.09500 D21 -0.89692 -0.00028 0.00000 0.04617 0.04611 -0.85081 D22 1.17262 0.00180 0.00000 0.08422 0.08417 1.25679 D23 -3.12302 0.00184 0.00000 0.08849 0.08852 -3.03449 D24 3.02754 -0.00022 0.00000 0.02574 0.02561 3.05315 D25 -1.15999 0.00003 0.00000 0.02677 0.02665 -1.13334 D26 0.94310 0.00000 0.00000 0.02595 0.02583 0.96892 D27 0.97494 0.00004 0.00000 0.00670 0.00660 0.98154 D28 3.07060 0.00029 0.00000 0.00773 0.00764 3.07823 D29 -1.10950 0.00027 0.00000 0.00691 0.00682 -1.10269 D30 -1.05267 -0.00018 0.00000 0.00096 0.00117 -1.05150 D31 1.04299 0.00007 0.00000 0.00199 0.00221 1.04519 D32 -3.13711 0.00005 0.00000 0.00117 0.00139 -3.13573 D33 -0.00440 -0.00006 0.00000 -0.00005 -0.00005 -0.00445 D34 3.14031 -0.00004 0.00000 0.00039 0.00039 3.14070 D35 3.13566 -0.00001 0.00000 0.00066 0.00066 3.13632 D36 -0.00282 0.00001 0.00000 0.00110 0.00110 -0.00172 D37 -0.00138 0.00000 0.00000 -0.00011 -0.00011 -0.00149 D38 -3.13811 0.00001 0.00000 -0.00042 -0.00042 -3.13853 D39 3.13708 -0.00001 0.00000 -0.00055 -0.00055 3.13653 D40 0.00035 -0.00000 0.00000 -0.00086 -0.00086 -0.00051 D41 0.00377 0.00001 0.00000 -0.00037 -0.00037 0.00340 D42 -3.13328 0.00000 0.00000 -0.00086 -0.00086 -3.13414 D43 3.14051 -0.00001 0.00000 -0.00006 -0.00006 3.14045 D44 0.00346 -0.00001 0.00000 -0.00055 -0.00055 0.00291 D45 -0.00043 0.00004 0.00000 0.00101 0.00101 0.00058 D46 -3.11897 -0.00004 0.00000 -0.00106 -0.00106 -3.12004 D47 3.13664 0.00005 0.00000 0.00150 0.00150 3.13813 D48 0.01809 -0.00003 0.00000 -0.00057 -0.00057 0.01752 Item Value Threshold Converged? Maximum Force 0.002280 0.000450 NO RMS Force 0.000679 0.000300 NO Maximum Displacement 0.100488 0.001800 NO RMS Displacement 0.027527 0.001200 NO Predicted change in Energy=-4.999333D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150386 0.096440 -0.374951 2 6 0 0.555143 0.460209 1.022602 3 6 0 1.979988 0.083829 1.408495 4 6 0 2.339508 0.325821 2.872901 5 1 0 3.342070 -0.051716 3.084167 6 1 0 2.317968 1.387872 3.118462 7 1 0 1.643153 -0.187989 3.541277 8 6 0 -1.013695 -0.646610 -0.578305 9 6 0 -1.396610 -1.038028 -1.857348 10 6 0 -0.619353 -0.684968 -2.953546 11 6 0 0.540596 0.062426 -2.762954 12 6 0 0.921919 0.449897 -1.485883 13 1 0 1.815340 1.047894 -1.354001 14 1 0 1.147525 0.346967 -3.614288 15 1 0 -0.915274 -0.985213 -3.951609 16 1 0 -2.303220 -1.615190 -1.994847 17 1 0 -1.627089 -0.921002 0.272959 18 1 0 2.075059 -0.985865 1.182265 19 1 0 2.687605 0.598204 0.754323 20 35 0 0.270704 2.458004 1.296079 21 1 0 -0.152163 0.040049 1.734031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499770 0.000000 3 C 2.555050 1.523403 0.000000 4 C 3.923444 2.574029 1.527187 0.000000 5 H 4.708959 3.504152 2.163682 1.091923 0.000000 6 H 4.309309 2.891495 2.176867 1.090283 1.767024 7 H 4.200725 2.819157 2.176259 1.093452 1.764607 8 C 1.395908 2.499840 3.666476 4.909217 5.721912 9 C 2.424400 3.787897 4.829669 6.180123 6.917114 10 C 2.802186 4.301234 5.135661 6.612415 7.248989 11 C 2.419913 3.806426 4.412856 5.921852 6.484606 12 C 1.397986 2.535178 3.103375 4.585188 5.195585 13 H 2.153109 2.753491 2.930514 4.320051 4.820517 14 H 3.398581 4.675948 5.098096 6.595823 7.060047 15 H 3.885626 5.384621 6.185152 7.673745 8.276384 16 H 3.402047 4.645699 5.728461 7.001244 7.753072 17 H 2.148114 2.689209 3.912816 4.903892 5.775040 18 H 2.701975 2.103988 1.097481 2.156086 2.468843 19 H 2.822146 2.153697 1.092357 2.164194 2.505772 20 Br 2.895480 2.036389 2.927627 3.363410 4.350775 21 H 2.131320 1.087634 2.157303 2.754472 3.747126 6 7 8 9 10 6 H 0.000000 7 H 1.765640 0.000000 8 C 5.376354 4.923426 0.000000 9 C 6.666466 6.253629 1.391324 0.000000 10 C 7.056472 6.895552 2.408058 1.389399 0.000000 11 C 6.285453 6.404816 2.773309 2.404971 1.392983 12 C 4.901912 5.118536 2.402629 2.779835 2.411943 13 H 4.513441 5.051812 3.387696 3.862778 3.389554 14 H 6.912550 7.192630 3.856846 3.387871 2.150192 15 H 8.128425 7.957666 3.391684 2.149512 1.083443 16 H 7.517958 6.946901 2.146536 1.083496 2.149378 17 H 5.384353 4.681206 1.084525 2.145932 3.388448 18 H 3.072864 2.527467 3.571428 4.614591 4.945232 19 H 2.519794 3.078326 4.126146 5.116531 5.131353 20 Br 2.942372 3.731730 3.847288 4.994625 5.360017 21 H 3.136052 2.557596 2.561374 3.950811 4.766266 11 12 13 14 15 11 C 0.000000 12 C 1.387967 0.000000 13 H 2.140390 1.083141 0.000000 14 H 1.083557 2.142802 2.458896 0.000000 15 H 2.151745 3.393321 4.282213 2.478635 0.000000 16 H 3.389937 3.863309 4.946235 4.287224 2.480359 17 H 3.857818 3.386788 4.286475 4.941348 4.284598 18 H 4.360991 3.241937 3.261330 5.063958 5.941275 19 H 4.155472 2.856250 2.325532 4.638936 6.134635 20 Br 4.720952 3.492261 3.375980 5.416364 6.387528 21 H 4.550088 3.418988 3.797732 5.512523 5.827522 16 17 18 19 20 16 H 0.000000 17 H 2.466171 0.000000 18 H 5.446046 3.812734 0.000000 19 H 6.112723 4.599596 1.751462 0.000000 20 Br 5.834911 4.008250 3.889587 3.097381 0.000000 21 H 4.612092 2.287740 2.513457 3.055429 2.493417 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6053304 0.5476583 0.4842133 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 743.0461519289 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.11D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.002685 -0.008362 -0.019845 Rot= 0.999990 0.002979 0.000722 0.003359 Ang= 0.52 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83696592 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000313663 -0.000431242 0.000240970 2 6 0.000058187 0.000531793 -0.000273925 3 6 0.000175380 -0.000418494 -0.000064160 4 6 -0.000097235 -0.000269443 0.000003317 5 1 0.000029004 0.000035027 0.000013036 6 1 -0.000006952 -0.000005638 0.000006119 7 1 0.000009842 -0.000041727 0.000009960 8 6 0.000027168 -0.000004376 -0.000051909 9 6 -0.000001859 0.000054894 0.000085898 10 6 0.000036114 0.000007908 -0.000064700 11 6 -0.000003047 -0.000024031 -0.000017289 12 6 0.000035002 0.000016220 -0.000012255 13 1 0.000026322 -0.000006666 0.000012331 14 1 0.000007284 0.000029628 0.000004230 15 1 -0.000014637 0.000000379 0.000015768 16 1 0.000011917 -0.000024338 -0.000020980 17 1 -0.000006751 0.000019891 0.000023264 18 1 0.000129735 0.000234062 -0.000076694 19 1 0.000094567 0.000110780 0.000144774 20 35 -0.000151538 -0.000037058 -0.000064815 21 1 -0.000044841 0.000222430 0.000087062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531793 RMS 0.000139936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000408542 RMS 0.000087650 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 32 out of 61 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= -5.04D-04 DEPred=-5.00D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 1.3931D+00 6.3661D-01 Trust test= 1.01D+00 RLast= 2.12D-01 DXMaxT set to 8.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00293 0.01422 0.01654 0.02059 Eigenvalues --- 0.02141 0.02197 0.02249 0.02298 0.02544 Eigenvalues --- 0.02705 0.02857 0.03375 0.04311 0.05263 Eigenvalues --- 0.05509 0.06095 0.07995 0.09718 0.11460 Eigenvalues --- 0.12130 0.13130 0.14344 0.14861 0.15393 Eigenvalues --- 0.15892 0.15922 0.16017 0.16461 0.18206 Eigenvalues --- 0.20843 0.21681 0.22113 0.22274 0.22897 Eigenvalues --- 0.24488 0.28372 0.30765 0.31754 0.33527 Eigenvalues --- 0.33933 0.34602 0.34699 0.34871 0.35134 Eigenvalues --- 0.35280 0.35458 0.35575 0.35596 0.35643 Eigenvalues --- 0.36043 0.42574 0.42727 0.46291 0.47337 Eigenvalues --- 0.484371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.34944372D-06 EMin= 2.32459187D-03 Quartic linear search produced a step of 0.05411. Iteration 1 RMS(Cart)= 0.00742698 RMS(Int)= 0.00004012 Iteration 2 RMS(Cart)= 0.00004198 RMS(Int)= 0.00000641 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000641 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83416 -0.00006 -0.00002 -0.00044 -0.00046 2.83370 R2 2.63788 -0.00006 -0.00001 -0.00003 -0.00004 2.63785 R3 2.64181 0.00004 -0.00001 0.00014 0.00013 2.64194 R4 2.87882 0.00041 -0.00009 0.00126 0.00117 2.87999 R5 3.84822 -0.00002 -0.00028 0.00131 0.00103 3.84925 R6 2.05533 -0.00000 0.00002 -0.00010 -0.00008 2.05525 R7 2.88597 -0.00003 -0.00003 0.00001 -0.00002 2.88595 R8 2.07394 -0.00020 0.00003 -0.00072 -0.00069 2.07325 R9 2.06426 0.00003 -0.00002 0.00008 0.00006 2.06432 R10 2.06344 0.00002 -0.00001 0.00005 0.00003 2.06347 R11 2.06034 -0.00000 0.00003 -0.00003 -0.00000 2.06033 R12 2.06633 0.00002 -0.00003 0.00007 0.00004 2.06636 R13 2.62922 -0.00002 0.00000 -0.00014 -0.00013 2.62909 R14 2.04946 0.00002 -0.00000 0.00004 0.00004 2.04949 R15 2.62558 0.00006 -0.00000 0.00012 0.00012 2.62570 R16 2.04751 0.00001 -0.00000 0.00002 0.00002 2.04753 R17 2.63236 -0.00001 -0.00000 -0.00002 -0.00003 2.63233 R18 2.04741 -0.00001 -0.00000 -0.00002 -0.00002 2.04739 R19 2.62288 -0.00000 0.00000 0.00001 0.00001 2.62289 R20 2.04763 0.00001 -0.00000 0.00001 0.00001 2.04764 R21 2.04684 0.00002 0.00000 0.00000 0.00000 2.04684 A1 2.08279 0.00012 0.00002 0.00047 0.00048 2.08328 A2 2.12968 -0.00014 -0.00004 -0.00041 -0.00045 2.12923 A3 2.07037 0.00002 0.00002 -0.00003 -0.00001 2.07036 A4 2.01367 -0.00010 0.00014 0.00048 0.00060 2.01427 A5 1.90223 -0.00001 -0.00154 -0.00060 -0.00214 1.90009 A6 1.91805 -0.00007 0.00180 -0.00029 0.00150 1.91955 A7 1.91666 0.00028 -0.00053 0.00109 0.00054 1.91720 A8 1.92528 0.00003 -0.00004 0.00125 0.00119 1.92648 A9 1.77247 -0.00014 0.00019 -0.00228 -0.00208 1.77039 A10 2.00858 -0.00004 -0.00055 -0.00011 -0.00068 2.00790 A11 1.84379 0.00010 0.00002 0.00222 0.00224 1.84603 A12 1.91542 0.00004 0.00036 -0.00089 -0.00056 1.91486 A13 1.90892 -0.00011 0.00189 0.00024 0.00214 1.91105 A14 1.92531 0.00002 -0.00159 -0.00136 -0.00295 1.92235 A15 1.85397 -0.00002 0.00005 0.00008 0.00014 1.85411 A16 1.92505 0.00003 0.00012 -0.00004 0.00009 1.92513 A17 1.94515 0.00000 0.00006 -0.00055 -0.00049 1.94466 A18 1.94094 -0.00000 -0.00018 0.00064 0.00046 1.94139 A19 1.88742 -0.00002 -0.00005 -0.00019 -0.00024 1.88718 A20 1.87967 -0.00001 0.00002 -0.00011 -0.00009 1.87959 A21 1.88334 0.00001 0.00003 0.00024 0.00027 1.88361 A22 2.10969 -0.00003 -0.00002 -0.00003 -0.00005 2.10964 A23 2.08517 -0.00001 0.00002 -0.00017 -0.00016 2.08501 A24 2.08833 0.00003 0.00000 0.00020 0.00020 2.08853 A25 2.09422 0.00003 -0.00000 0.00011 0.00010 2.09433 A26 2.09071 0.00001 -0.00001 0.00007 0.00006 2.09077 A27 2.09824 -0.00004 0.00001 -0.00017 -0.00016 2.09808 A28 2.08774 -0.00001 0.00001 -0.00005 -0.00003 2.08771 A29 2.09854 -0.00001 0.00000 -0.00005 -0.00005 2.09849 A30 2.09690 0.00002 -0.00002 0.00010 0.00008 2.09698 A31 2.09954 -0.00003 -0.00001 -0.00005 -0.00006 2.09948 A32 2.09419 0.00003 -0.00001 0.00012 0.00011 2.09430 A33 2.08945 -0.00001 0.00002 -0.00007 -0.00005 2.08940 A34 2.10478 0.00001 -0.00001 0.00006 0.00005 2.10483 A35 2.09215 -0.00001 -0.00002 0.00008 0.00006 2.09221 A36 2.08607 0.00000 0.00003 -0.00014 -0.00011 2.08596 D1 2.21877 -0.00011 0.00156 0.00734 0.00890 2.22767 D2 -1.89921 0.00018 -0.00033 0.00866 0.00834 -1.89087 D3 0.02897 -0.00002 0.00005 0.00552 0.00555 0.03452 D4 -0.89422 -0.00012 0.00165 0.00632 0.00797 -0.88624 D5 1.27099 0.00017 -0.00023 0.00764 0.00741 1.27840 D6 -3.08401 -0.00002 0.00014 0.00450 0.00462 -3.07939 D7 -3.10565 -0.00001 0.00013 -0.00125 -0.00113 -3.10678 D8 0.03677 0.00000 0.00009 -0.00095 -0.00086 0.03590 D9 0.00831 -0.00000 0.00004 -0.00027 -0.00024 0.00807 D10 -3.13246 0.00000 -0.00000 0.00003 0.00003 -3.13243 D11 3.10682 0.00001 -0.00015 0.00144 0.00129 3.10811 D12 -0.05583 0.00001 -0.00004 0.00148 0.00144 -0.05438 D13 -0.00636 0.00001 -0.00006 0.00042 0.00036 -0.00600 D14 3.11418 0.00001 0.00005 0.00046 0.00051 3.11469 D15 -3.03688 0.00030 0.00000 0.00000 0.00000 -3.03688 D16 -0.92928 0.00022 0.00206 0.00181 0.00387 -0.92540 D17 1.06263 0.00026 0.00229 0.00264 0.00494 1.06757 D18 1.08868 0.00016 0.00241 -0.00044 0.00197 1.09066 D19 -3.08690 0.00007 0.00447 0.00138 0.00585 -3.08105 D20 -1.09500 0.00012 0.00471 0.00221 0.00692 -1.08808 D21 -0.85081 0.00016 0.00250 0.00103 0.00352 -0.84729 D22 1.25679 0.00007 0.00455 0.00285 0.00740 1.26419 D23 -3.03449 0.00012 0.00479 0.00367 0.00847 -3.02603 D24 3.05315 0.00001 0.00139 0.01050 0.01188 3.06504 D25 -1.13334 0.00000 0.00144 0.00988 0.01132 -1.12202 D26 0.96892 0.00001 0.00140 0.01025 0.01164 0.98056 D27 0.98154 -0.00001 0.00036 0.00755 0.00790 0.98944 D28 3.07823 -0.00002 0.00041 0.00692 0.00733 3.08556 D29 -1.10269 -0.00001 0.00037 0.00729 0.00765 -1.09503 D30 -1.05150 0.00007 0.00006 0.00810 0.00818 -1.04332 D31 1.04519 0.00006 0.00012 0.00748 0.00761 1.05280 D32 -3.13573 0.00006 0.00008 0.00784 0.00793 -3.12780 D33 -0.00445 0.00000 -0.00000 0.00000 -0.00000 -0.00445 D34 3.14070 -0.00001 0.00002 -0.00034 -0.00032 3.14038 D35 3.13632 -0.00001 0.00004 -0.00030 -0.00026 3.13605 D36 -0.00172 -0.00002 0.00006 -0.00064 -0.00058 -0.00230 D37 -0.00149 0.00000 -0.00001 0.00012 0.00012 -0.00137 D38 -3.13853 0.00000 -0.00002 0.00005 0.00003 -3.13850 D39 3.13653 0.00001 -0.00003 0.00047 0.00044 3.13697 D40 -0.00051 0.00001 -0.00005 0.00040 0.00035 -0.00016 D41 0.00340 0.00000 -0.00002 0.00002 0.00000 0.00341 D42 -3.13414 0.00001 -0.00005 0.00016 0.00011 -3.13403 D43 3.14045 -0.00000 -0.00000 0.00009 0.00009 3.14054 D44 0.00291 0.00001 -0.00003 0.00023 0.00020 0.00311 D45 0.00058 -0.00000 0.00005 -0.00030 -0.00025 0.00033 D46 -3.12004 -0.00001 -0.00006 -0.00035 -0.00040 -3.12044 D47 3.13813 -0.00001 0.00008 -0.00043 -0.00035 3.13778 D48 0.01752 -0.00001 -0.00003 -0.00048 -0.00051 0.01701 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.028916 0.001800 NO RMS Displacement 0.007428 0.001200 NO Predicted change in Energy=-4.550172D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150202 0.093559 -0.374307 2 6 0 0.554976 0.456632 1.023161 3 6 0 1.981931 0.084819 1.408132 4 6 0 2.340234 0.326624 2.872858 5 1 0 3.348784 -0.036414 3.081102 6 1 0 2.303389 1.387440 3.121911 7 1 0 1.652997 -0.199907 3.540804 8 6 0 -1.017092 -0.644018 -0.579025 9 6 0 -1.400452 -1.033290 -1.858512 10 6 0 -0.620470 -0.683593 -2.953932 11 6 0 0.542811 0.058232 -2.762000 12 6 0 0.924670 0.443467 -1.484406 13 1 0 1.821001 1.036868 -1.351497 14 1 0 1.151927 0.340295 -3.612603 15 1 0 -0.916877 -0.982238 -3.952318 16 1 0 -2.309426 -1.606462 -1.997155 17 1 0 -1.632647 -0.915485 0.271644 18 1 0 2.084363 -0.982900 1.177592 19 1 0 2.687081 0.606777 0.757257 20 35 0 0.263365 2.454111 1.295458 21 1 0 -0.151207 0.036512 1.735661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499527 0.000000 3 C 2.555855 1.524023 0.000000 4 C 3.923601 2.573990 1.527178 0.000000 5 H 4.710379 3.504794 2.163750 1.091941 0.000000 6 H 4.305100 2.885845 2.176510 1.090282 1.766883 7 H 4.203881 2.824043 2.176592 1.093472 1.764582 8 C 1.395889 2.499966 3.670713 4.912156 5.729449 9 C 2.424290 3.787823 4.833389 6.182876 6.924507 10 C 2.802207 4.301053 5.137174 6.613455 7.252273 11 C 2.420014 3.806090 4.411551 5.920675 6.482615 12 C 1.398054 2.534707 3.100517 4.582927 5.191385 13 H 2.153207 2.752906 2.923671 4.315000 4.809781 14 H 3.398661 4.675489 5.095288 6.593442 7.055054 15 H 3.885635 5.384430 6.186770 7.674954 8.280063 16 H 3.401982 4.645801 5.733425 7.005226 7.763317 17 H 2.148016 2.689456 3.918849 4.908455 5.786231 18 H 2.703355 2.105973 1.097116 2.157371 2.473449 19 H 2.824816 2.153862 1.092391 2.162072 2.500361 20 Br 2.893636 2.036935 2.929114 3.365677 4.348684 21 H 2.132152 1.087590 2.158677 2.754026 3.750396 6 7 8 9 10 6 H 0.000000 7 H 1.765829 0.000000 8 C 5.371158 4.929462 0.000000 9 C 6.662056 6.258650 1.391253 0.000000 10 C 7.053652 6.898130 2.408124 1.389462 0.000000 11 C 6.283856 6.405037 2.773416 2.404991 1.392970 12 C 4.900011 5.118313 2.402661 2.779741 2.411894 13 H 4.512979 5.049004 3.387752 3.862690 3.389479 14 H 6.912023 7.191254 3.856957 3.387951 2.150253 15 H 8.125897 7.960098 3.391687 2.149529 1.083430 16 H 7.513079 6.953286 2.146514 1.083505 2.149344 17 H 5.377719 4.689873 1.084546 2.146010 3.388601 18 H 3.073574 2.526643 3.580442 4.622164 4.947241 19 H 2.519572 3.077045 4.131711 5.122499 5.135940 20 Br 2.938608 3.743857 3.840789 4.987763 5.355714 21 H 3.125978 2.563121 2.563328 3.952616 4.767709 11 12 13 14 15 11 C 0.000000 12 C 1.387974 0.000000 13 H 2.140332 1.083143 0.000000 14 H 1.083563 2.142782 2.458755 0.000000 15 H 2.151772 3.393305 4.282176 2.478800 0.000000 16 H 3.389904 3.863224 4.946160 4.287249 2.480224 17 H 3.857945 3.386787 4.286484 4.941479 4.284698 18 H 4.356687 3.235064 3.247324 5.056308 5.943350 19 H 4.157400 2.856189 2.319896 4.639331 6.139510 20 Br 4.720307 3.493946 3.382481 5.417272 6.382838 21 H 4.550944 3.419350 3.797481 5.513110 5.828997 16 17 18 19 20 16 H 0.000000 17 H 2.466360 0.000000 18 H 5.456485 3.826414 0.000000 19 H 6.119665 4.605774 1.751292 0.000000 20 Br 5.826561 3.999654 3.891397 3.094625 0.000000 21 H 4.614238 2.290045 2.519606 3.055873 2.492074 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6035434 0.5482322 0.4845153 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 743.0880302197 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.11D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.003046 -0.003836 -0.001042 Rot= 1.000000 -0.000188 0.000113 -0.000562 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83697093 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000259837 -0.000539633 0.000174875 2 6 0.000233571 0.000581270 -0.000231924 3 6 0.000122435 0.000345499 -0.000050375 4 6 -0.000149694 -0.000486404 0.000091035 5 1 0.000006845 0.000000879 0.000015098 6 1 0.000003141 -0.000002929 -0.000003942 7 1 -0.000004873 -0.000011194 0.000010199 8 6 0.000022975 -0.000002074 -0.000002832 9 6 -0.000008724 0.000019631 0.000025631 10 6 0.000024172 0.000008838 -0.000026177 11 6 -0.000010828 -0.000019143 -0.000005896 12 6 0.000018832 0.000006721 -0.000004219 13 1 0.000004349 -0.000007196 0.000002869 14 1 0.000006433 0.000013981 0.000003796 15 1 -0.000013124 -0.000000846 0.000007933 16 1 0.000007074 -0.000010886 -0.000013346 17 1 -0.000003511 0.000007863 0.000003000 18 1 0.000023266 0.000065200 -0.000006530 19 1 0.000016180 0.000024506 -0.000010868 20 35 -0.000033249 -0.000011072 0.000010363 21 1 -0.000005432 0.000016991 0.000011310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000581270 RMS 0.000141017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000497821 RMS 0.000083463 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 32 out of 61 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= -5.01D-06 DEPred=-4.55D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.74D-02 DXNew= 1.3931D+00 1.1206D-01 Trust test= 1.10D+00 RLast= 3.74D-02 DXMaxT set to 8.28D-01 ITU= 1 1 0 Eigenvalues --- 0.00224 0.00292 0.01422 0.01655 0.02063 Eigenvalues --- 0.02135 0.02197 0.02249 0.02298 0.02544 Eigenvalues --- 0.02705 0.02857 0.03363 0.04311 0.05260 Eigenvalues --- 0.05502 0.05978 0.07993 0.09721 0.11480 Eigenvalues --- 0.12063 0.13123 0.14340 0.14804 0.15359 Eigenvalues --- 0.15892 0.15922 0.16017 0.16478 0.18178 Eigenvalues --- 0.20863 0.21678 0.22044 0.22259 0.22877 Eigenvalues --- 0.24354 0.28358 0.30646 0.31748 0.33316 Eigenvalues --- 0.33854 0.34603 0.34701 0.34879 0.35118 Eigenvalues --- 0.35281 0.35458 0.35575 0.35596 0.35642 Eigenvalues --- 0.36042 0.42572 0.42722 0.46290 0.47331 Eigenvalues --- 0.484021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.71039337D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13420 -0.13420 Iteration 1 RMS(Cart)= 0.00164613 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83370 0.00003 -0.00006 0.00012 0.00006 2.83376 R2 2.63785 -0.00002 -0.00000 -0.00004 -0.00004 2.63781 R3 2.64194 0.00002 0.00002 0.00002 0.00004 2.64198 R4 2.87999 0.00004 0.00016 -0.00005 0.00011 2.88010 R5 3.84925 -0.00000 0.00014 -0.00011 0.00003 3.84928 R6 2.05525 0.00000 -0.00001 0.00002 0.00001 2.05526 R7 2.88595 -0.00001 -0.00000 -0.00004 -0.00004 2.88591 R8 2.07325 -0.00006 -0.00009 -0.00011 -0.00021 2.07304 R9 2.06432 0.00003 0.00001 0.00007 0.00008 2.06440 R10 2.06347 0.00001 0.00000 0.00002 0.00003 2.06350 R11 2.06033 -0.00000 -0.00000 -0.00000 -0.00000 2.06033 R12 2.06636 0.00001 0.00000 0.00003 0.00004 2.06640 R13 2.62909 0.00000 -0.00002 -0.00002 -0.00003 2.62905 R14 2.04949 0.00000 0.00001 0.00000 0.00001 2.04950 R15 2.62570 0.00002 0.00002 0.00004 0.00006 2.62576 R16 2.04753 0.00000 0.00000 0.00000 0.00001 2.04753 R17 2.63233 -0.00001 -0.00000 -0.00003 -0.00004 2.63229 R18 2.04739 -0.00000 -0.00000 -0.00001 -0.00001 2.04737 R19 2.62289 0.00000 0.00000 0.00002 0.00002 2.62291 R20 2.04764 0.00000 0.00000 0.00001 0.00001 2.04765 R21 2.04684 -0.00000 0.00000 -0.00001 -0.00001 2.04683 A1 2.08328 0.00004 0.00007 0.00009 0.00016 2.08344 A2 2.12923 -0.00004 -0.00006 -0.00010 -0.00016 2.12907 A3 2.07036 0.00000 -0.00000 0.00000 0.00000 2.07036 A4 2.01427 -0.00002 0.00008 0.00012 0.00020 2.01448 A5 1.90009 0.00018 -0.00029 0.00016 -0.00013 1.89996 A6 1.91955 -0.00018 0.00020 -0.00020 -0.00000 1.91955 A7 1.91720 0.00006 0.00007 0.00015 0.00022 1.91742 A8 1.92648 -0.00002 0.00016 -0.00015 0.00001 1.92649 A9 1.77039 -0.00003 -0.00028 -0.00011 -0.00039 1.77000 A10 2.00790 0.00002 -0.00009 0.00010 0.00000 2.00790 A11 1.84603 0.00002 0.00030 0.00008 0.00038 1.84641 A12 1.91486 -0.00002 -0.00007 -0.00014 -0.00022 1.91465 A13 1.91105 -0.00020 0.00029 0.00002 0.00031 1.91136 A14 1.92235 0.00018 -0.00040 0.00005 -0.00035 1.92200 A15 1.85411 -0.00000 0.00002 -0.00012 -0.00010 1.85401 A16 1.92513 0.00002 0.00001 0.00013 0.00014 1.92527 A17 1.94466 -0.00001 -0.00007 -0.00005 -0.00011 1.94455 A18 1.94139 0.00000 0.00006 0.00001 0.00007 1.94146 A19 1.88718 -0.00001 -0.00003 -0.00003 -0.00007 1.88712 A20 1.87959 -0.00001 -0.00001 -0.00006 -0.00007 1.87952 A21 1.88361 0.00000 0.00004 -0.00001 0.00003 1.88364 A22 2.10964 -0.00001 -0.00001 -0.00003 -0.00003 2.10961 A23 2.08501 0.00000 -0.00002 -0.00000 -0.00003 2.08498 A24 2.08853 0.00001 0.00003 0.00003 0.00006 2.08859 A25 2.09433 0.00001 0.00001 0.00004 0.00006 2.09438 A26 2.09077 0.00001 0.00001 0.00006 0.00007 2.09084 A27 2.09808 -0.00002 -0.00002 -0.00011 -0.00013 2.09796 A28 2.08771 -0.00000 -0.00000 -0.00002 -0.00002 2.08768 A29 2.09849 -0.00001 -0.00001 -0.00009 -0.00009 2.09840 A30 2.09698 0.00002 0.00001 0.00010 0.00011 2.09709 A31 2.09948 -0.00001 -0.00001 -0.00002 -0.00003 2.09945 A32 2.09430 0.00002 0.00002 0.00009 0.00010 2.09440 A33 2.08940 -0.00001 -0.00001 -0.00007 -0.00007 2.08933 A34 2.10483 0.00001 0.00001 0.00002 0.00003 2.10487 A35 2.09221 -0.00000 0.00001 0.00002 0.00003 2.09224 A36 2.08596 -0.00000 -0.00001 -0.00004 -0.00006 2.08590 D1 2.22767 -0.00013 0.00119 0.00119 0.00238 2.23006 D2 -1.89087 0.00009 0.00112 0.00161 0.00273 -1.88814 D3 0.03452 0.00006 0.00074 0.00146 0.00221 0.03673 D4 -0.88624 -0.00013 0.00107 0.00116 0.00223 -0.88402 D5 1.27840 0.00009 0.00099 0.00157 0.00257 1.28097 D6 -3.07939 0.00006 0.00062 0.00143 0.00205 -3.07734 D7 -3.10678 -0.00000 -0.00015 -0.00015 -0.00030 -3.10708 D8 0.03590 0.00000 -0.00012 0.00003 -0.00008 0.03582 D9 0.00807 -0.00000 -0.00003 -0.00012 -0.00015 0.00792 D10 -3.13243 0.00000 0.00000 0.00006 0.00007 -3.13237 D11 3.10811 0.00000 0.00017 0.00016 0.00033 3.10844 D12 -0.05438 0.00000 0.00019 0.00021 0.00040 -0.05398 D13 -0.00600 0.00000 0.00005 0.00012 0.00017 -0.00583 D14 3.11469 0.00001 0.00007 0.00018 0.00024 3.11494 D15 -3.03688 0.00050 0.00000 0.00000 0.00000 -3.03687 D16 -0.92540 0.00027 0.00052 0.00014 0.00066 -0.92474 D17 1.06757 0.00027 0.00066 -0.00002 0.00064 1.06821 D18 1.09066 0.00022 0.00026 -0.00042 -0.00016 1.09050 D19 -3.08105 -0.00001 0.00078 -0.00028 0.00050 -3.08055 D20 -1.08808 -0.00001 0.00093 -0.00044 0.00049 -1.08760 D21 -0.84729 0.00023 0.00047 -0.00030 0.00017 -0.84711 D22 1.26419 0.00000 0.00099 -0.00016 0.00084 1.26502 D23 -3.02603 -0.00001 0.00114 -0.00032 0.00082 -3.02521 D24 3.06504 -0.00008 0.00159 -0.00055 0.00105 3.06608 D25 -1.12202 -0.00008 0.00152 -0.00053 0.00099 -1.12104 D26 0.98056 -0.00008 0.00156 -0.00057 0.00100 0.98156 D27 0.98944 0.00003 0.00106 -0.00073 0.00033 0.98977 D28 3.08556 0.00003 0.00098 -0.00071 0.00027 3.08583 D29 -1.09503 0.00003 0.00103 -0.00075 0.00028 -1.09475 D30 -1.04332 0.00005 0.00110 -0.00063 0.00047 -1.04285 D31 1.05280 0.00005 0.00102 -0.00061 0.00041 1.05321 D32 -3.12780 0.00005 0.00106 -0.00065 0.00042 -3.12738 D33 -0.00445 0.00000 -0.00000 0.00004 0.00004 -0.00441 D34 3.14038 -0.00000 -0.00004 -0.00012 -0.00017 3.14022 D35 3.13605 -0.00000 -0.00004 -0.00015 -0.00018 3.13587 D36 -0.00230 -0.00001 -0.00008 -0.00031 -0.00038 -0.00268 D37 -0.00137 0.00000 0.00002 0.00004 0.00006 -0.00131 D38 -3.13850 0.00000 0.00000 0.00006 0.00007 -3.13843 D39 3.13697 0.00001 0.00006 0.00020 0.00026 3.13723 D40 -0.00016 0.00001 0.00005 0.00023 0.00027 0.00011 D41 0.00341 -0.00000 0.00000 -0.00004 -0.00004 0.00337 D42 -3.13403 0.00000 0.00001 0.00005 0.00006 -3.13397 D43 3.14054 -0.00000 0.00001 -0.00006 -0.00005 3.14049 D44 0.00311 0.00000 0.00003 0.00002 0.00005 0.00316 D45 0.00033 -0.00000 -0.00003 -0.00004 -0.00008 0.00025 D46 -3.12044 -0.00000 -0.00005 -0.00010 -0.00015 -3.12059 D47 3.13778 -0.00000 -0.00005 -0.00013 -0.00018 3.13760 D48 0.01701 -0.00001 -0.00007 -0.00018 -0.00025 0.01676 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.005481 0.001800 NO RMS Displacement 0.001646 0.001200 NO Predicted change in Energy=-1.365970D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150109 0.092813 -0.374183 2 6 0 0.554934 0.455751 1.023341 3 6 0 1.982396 0.085364 1.408037 4 6 0 2.340604 0.327064 2.872782 5 1 0 3.349975 -0.033934 3.080675 6 1 0 2.301628 1.387683 3.122335 7 1 0 1.654662 -0.201242 3.540690 8 6 0 -1.017950 -0.643409 -0.579261 9 6 0 -1.401385 -1.032099 -1.858884 10 6 0 -0.620707 -0.683230 -2.954112 11 6 0 0.543410 0.057148 -2.761807 12 6 0 0.925363 0.441795 -1.484051 13 1 0 1.822459 1.033968 -1.350869 14 1 0 1.153126 0.338672 -3.612167 15 1 0 -0.917331 -0.981444 -3.952555 16 1 0 -2.310876 -1.604364 -1.997908 17 1 0 -1.634119 -0.914070 0.271226 18 1 0 2.086574 -0.981888 1.176635 19 1 0 2.686759 0.608947 0.757540 20 35 0 0.260635 2.452736 1.296487 21 1 0 -0.150707 0.034766 1.735876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499560 0.000000 3 C 2.556098 1.524082 0.000000 4 C 3.923764 2.574026 1.527158 0.000000 5 H 4.710759 3.504949 2.163845 1.091956 0.000000 6 H 4.304806 2.885344 2.176411 1.090280 1.766851 7 H 4.204329 2.824551 2.176641 1.093493 1.764566 8 C 1.395866 2.500091 3.671858 4.913075 5.731088 9 C 2.424231 3.787889 4.834404 6.183726 6.926110 10 C 2.802219 4.301110 5.137628 6.613830 7.253038 11 C 2.420064 3.806096 4.411244 5.920419 6.482261 12 C 1.398075 2.534646 3.099763 4.582364 5.190548 13 H 2.153240 2.752786 2.921813 4.313631 4.807526 14 H 3.398681 4.675412 5.094536 6.592784 7.054014 15 H 3.885641 5.384481 6.187280 7.675386 8.280942 16 H 3.401962 4.645955 5.734791 7.006448 7.765533 17 H 2.147984 2.689617 3.920509 4.909881 5.788682 18 H 2.703686 2.106235 1.097007 2.157498 2.473897 19 H 2.825205 2.153787 1.092434 2.161835 2.500022 20 Br 2.893543 2.036951 2.929395 3.365926 4.348664 21 H 2.132184 1.087595 2.158742 2.754020 3.750730 6 7 8 9 10 6 H 0.000000 7 H 1.765863 0.000000 8 C 5.370917 4.930757 0.000000 9 C 6.661846 6.259804 1.391235 0.000000 10 C 7.053504 6.898701 2.408174 1.389493 0.000000 11 C 6.283692 6.404930 2.773470 2.404985 1.392950 12 C 4.899755 5.117949 2.402661 2.779679 2.411865 13 H 4.512679 5.047896 3.387757 3.862626 3.389427 14 H 6.911801 7.190717 3.857016 3.387999 2.150303 15 H 8.125794 7.960690 3.391682 2.149496 1.083423 16 H 7.512951 6.954877 2.146544 1.083508 2.149298 17 H 5.377452 4.691865 1.084550 2.146034 3.388671 18 H 3.073575 2.526799 3.582710 4.624149 4.947892 19 H 2.519327 3.076940 4.132832 5.123634 5.136673 20 Br 2.938317 3.744778 3.839184 4.986257 5.355244 21 H 3.125156 2.563671 2.563570 3.952808 4.767851 11 12 13 14 15 11 C 0.000000 12 C 1.387985 0.000000 13 H 2.140301 1.083137 0.000000 14 H 1.083569 2.142753 2.458640 0.000000 15 H 2.151817 3.393323 4.282184 2.478984 0.000000 16 H 3.389854 3.863167 4.946101 4.287252 2.480049 17 H 3.858002 3.386785 4.286487 4.941542 4.284699 18 H 4.355718 3.233347 3.243718 5.054486 5.944076 19 H 4.157431 2.855728 2.317983 4.638902 6.140342 20 Br 4.721076 3.495303 3.385365 5.418551 6.382291 21 H 4.550984 3.419287 3.797339 5.513066 5.829120 16 17 18 19 20 16 H 0.000000 17 H 2.466470 0.000000 18 H 5.459192 3.829872 0.000000 19 H 6.121078 4.607175 1.751176 0.000000 20 Br 5.824584 3.997079 3.891665 3.094528 0.000000 21 H 4.614566 2.290415 2.520270 3.055820 2.491756 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6032782 0.5482832 0.4845273 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 743.0813241840 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.11D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.000879 -0.001321 0.000166 Rot= 1.000000 -0.000158 0.000008 -0.000291 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83697109 A.U. after 8 cycles NFock= 8 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000191585 -0.000516834 0.000179301 2 6 0.000197616 0.000521417 -0.000209850 3 6 0.000153673 0.000498335 -0.000096319 4 6 -0.000164214 -0.000510486 0.000121763 5 1 -0.000001599 -0.000002258 0.000000382 6 1 0.000001213 -0.000001927 0.000000618 7 1 -0.000002435 -0.000001660 0.000002385 8 6 0.000005211 0.000003198 0.000004638 9 6 -0.000002967 0.000002524 0.000001541 10 6 0.000006745 0.000003575 -0.000003397 11 6 -0.000002774 -0.000003028 -0.000001271 12 6 0.000003587 0.000003762 -0.000001277 13 1 0.000000800 -0.000003070 0.000002260 14 1 0.000001556 0.000003241 0.000001714 15 1 -0.000004537 -0.000000431 0.000001475 16 1 0.000002074 -0.000001797 -0.000004008 17 1 -0.000000391 -0.000000045 -0.000001104 18 1 -0.000000740 0.000005633 -0.000002357 19 1 0.000006568 0.000005595 -0.000003782 20 35 -0.000007287 -0.000001707 0.000004491 21 1 -0.000000514 -0.000004039 0.000002796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521417 RMS 0.000142265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000509853 RMS 0.000084227 Search for a local minimum. Step number 4 out of a maximum of 115 on scan point 32 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.57D-07 DEPred=-1.37D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 6.50D-03 DXMaxT set to 8.28D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00220 0.00271 0.01467 0.01656 0.02051 Eigenvalues --- 0.02129 0.02195 0.02249 0.02299 0.02544 Eigenvalues --- 0.02705 0.02857 0.03310 0.04306 0.05240 Eigenvalues --- 0.05481 0.05765 0.08017 0.09711 0.11429 Eigenvalues --- 0.12052 0.13070 0.14353 0.14809 0.15287 Eigenvalues --- 0.15892 0.15901 0.16014 0.16479 0.18125 Eigenvalues --- 0.20915 0.21695 0.22036 0.22248 0.22894 Eigenvalues --- 0.23878 0.28430 0.30820 0.31743 0.33161 Eigenvalues --- 0.33826 0.34614 0.34714 0.34864 0.35092 Eigenvalues --- 0.35289 0.35458 0.35575 0.35597 0.35643 Eigenvalues --- 0.36044 0.42573 0.42712 0.46277 0.47322 Eigenvalues --- 0.483901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.88760261D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.56412 -0.63434 0.07023 Iteration 1 RMS(Cart)= 0.00048493 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83376 0.00000 0.00007 -0.00004 0.00002 2.83378 R2 2.63781 -0.00001 -0.00002 0.00001 -0.00002 2.63779 R3 2.64198 0.00000 0.00001 -0.00001 0.00001 2.64198 R4 2.88010 -0.00000 -0.00002 0.00001 -0.00001 2.88009 R5 3.84928 0.00000 -0.00006 0.00003 -0.00003 3.84925 R6 2.05526 0.00000 0.00001 0.00000 0.00002 2.05527 R7 2.88591 -0.00000 -0.00002 0.00001 -0.00001 2.88590 R8 2.07304 -0.00001 -0.00007 0.00004 -0.00002 2.07302 R9 2.06440 0.00001 0.00004 -0.00001 0.00003 2.06443 R10 2.06350 -0.00000 0.00001 -0.00002 -0.00000 2.06350 R11 2.06033 -0.00000 -0.00000 -0.00000 -0.00000 2.06033 R12 2.06640 0.00000 0.00002 -0.00001 0.00001 2.06641 R13 2.62905 0.00000 -0.00001 0.00001 -0.00000 2.62905 R14 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R15 2.62576 0.00000 0.00002 -0.00001 0.00001 2.62577 R16 2.04753 0.00000 0.00000 -0.00000 0.00000 2.04753 R17 2.63229 -0.00000 -0.00002 0.00001 -0.00001 2.63228 R18 2.04737 0.00000 -0.00000 0.00000 -0.00000 2.04737 R19 2.62291 0.00000 0.00001 -0.00000 0.00001 2.62292 R20 2.04765 0.00000 0.00001 -0.00001 0.00000 2.04765 R21 2.04683 -0.00000 -0.00001 -0.00000 -0.00001 2.04683 A1 2.08344 0.00000 0.00006 -0.00003 0.00002 2.08346 A2 2.12907 -0.00001 -0.00006 0.00003 -0.00003 2.12905 A3 2.07036 0.00000 0.00000 0.00001 0.00001 2.07036 A4 2.01448 -0.00001 0.00007 -0.00005 0.00003 2.01450 A5 1.89996 0.00019 0.00008 -0.00006 0.00002 1.89997 A6 1.91955 -0.00019 -0.00011 0.00006 -0.00004 1.91951 A7 1.91742 0.00003 0.00009 0.00001 0.00010 1.91752 A8 1.92649 -0.00002 -0.00008 0.00002 -0.00006 1.92644 A9 1.77000 -0.00001 -0.00007 0.00002 -0.00005 1.76995 A10 2.00790 0.00001 0.00005 -0.00007 -0.00002 2.00789 A11 1.84641 0.00000 0.00006 -0.00006 -0.00000 1.84640 A12 1.91465 -0.00001 -0.00008 0.00011 0.00002 1.91467 A13 1.91136 -0.00020 0.00002 0.00003 0.00006 1.91141 A14 1.92200 0.00019 0.00001 -0.00006 -0.00005 1.92196 A15 1.85401 0.00000 -0.00007 0.00005 -0.00001 1.85400 A16 1.92527 -0.00000 0.00007 -0.00007 0.00001 1.92528 A17 1.94455 0.00000 -0.00003 0.00004 0.00001 1.94456 A18 1.94146 0.00000 0.00001 0.00000 0.00001 1.94147 A19 1.88712 -0.00000 -0.00002 0.00002 0.00000 1.88712 A20 1.87952 -0.00000 -0.00003 0.00002 -0.00002 1.87950 A21 1.88364 -0.00000 -0.00000 -0.00001 -0.00001 1.88363 A22 2.10961 -0.00000 -0.00002 0.00000 -0.00001 2.10959 A23 2.08498 0.00000 -0.00000 0.00001 0.00001 2.08499 A24 2.08859 0.00000 0.00002 -0.00001 0.00000 2.08860 A25 2.09438 0.00000 0.00002 -0.00001 0.00001 2.09440 A26 2.09084 0.00000 0.00004 -0.00001 0.00003 2.09087 A27 2.09796 -0.00000 -0.00006 0.00002 -0.00004 2.09791 A28 2.08768 -0.00000 -0.00001 0.00001 -0.00000 2.08768 A29 2.09840 -0.00001 -0.00005 -0.00000 -0.00005 2.09835 A30 2.09709 0.00001 0.00006 -0.00001 0.00005 2.09714 A31 2.09945 -0.00000 -0.00001 0.00000 -0.00001 2.09944 A32 2.09440 0.00000 0.00005 -0.00002 0.00003 2.09444 A33 2.08933 -0.00000 -0.00004 0.00001 -0.00002 2.08931 A34 2.10487 0.00000 0.00001 -0.00001 0.00000 2.10487 A35 2.09224 -0.00000 0.00001 -0.00001 0.00000 2.09224 A36 2.08590 0.00000 -0.00003 0.00002 -0.00001 2.08589 D1 2.23006 -0.00012 0.00072 0.00008 0.00080 2.23085 D2 -1.88814 0.00006 0.00095 0.00001 0.00096 -1.88718 D3 0.03673 0.00006 0.00085 0.00003 0.00089 0.03762 D4 -0.88402 -0.00012 0.00070 0.00005 0.00075 -0.88327 D5 1.28097 0.00006 0.00093 -0.00002 0.00091 1.28188 D6 -3.07734 0.00007 0.00083 0.00001 0.00084 -3.07651 D7 -3.10708 0.00000 -0.00009 0.00002 -0.00007 -3.10715 D8 0.03582 0.00000 0.00001 -0.00006 -0.00005 0.03577 D9 0.00792 -0.00000 -0.00007 0.00005 -0.00002 0.00790 D10 -3.13237 -0.00000 0.00004 -0.00003 0.00000 -3.13237 D11 3.10844 -0.00000 0.00010 -0.00002 0.00007 3.10851 D12 -0.05398 0.00000 0.00013 0.00005 0.00017 -0.05380 D13 -0.00583 0.00000 0.00007 -0.00005 0.00002 -0.00581 D14 3.11494 0.00000 0.00010 0.00002 0.00012 3.11506 D15 -3.03687 0.00051 0.00000 0.00000 0.00000 -3.03687 D16 -0.92474 0.00026 0.00010 -0.00004 0.00006 -0.92468 D17 1.06821 0.00026 0.00002 0.00004 0.00006 1.06827 D18 1.09050 0.00023 -0.00023 0.00011 -0.00012 1.09038 D19 -3.08055 -0.00001 -0.00013 0.00006 -0.00006 -3.08061 D20 -1.08760 -0.00001 -0.00021 0.00015 -0.00007 -1.08767 D21 -0.84711 0.00023 -0.00015 0.00006 -0.00008 -0.84720 D22 1.26502 -0.00001 -0.00005 0.00002 -0.00003 1.26500 D23 -3.02521 -0.00001 -0.00013 0.00010 -0.00003 -3.02524 D24 3.06608 -0.00010 -0.00024 -0.00012 -0.00036 3.06572 D25 -1.12104 -0.00010 -0.00024 -0.00011 -0.00035 -1.12139 D26 0.98156 -0.00010 -0.00026 -0.00009 -0.00035 0.98121 D27 0.98977 0.00004 -0.00037 -0.00002 -0.00039 0.98938 D28 3.08583 0.00004 -0.00036 -0.00001 -0.00037 3.08546 D29 -1.09475 0.00004 -0.00038 0.00000 -0.00038 -1.09513 D30 -1.04285 0.00005 -0.00031 -0.00007 -0.00038 -1.04323 D31 1.05321 0.00005 -0.00030 -0.00006 -0.00036 1.05284 D32 -3.12738 0.00005 -0.00032 -0.00005 -0.00037 -3.12775 D33 -0.00441 0.00000 0.00002 -0.00002 0.00000 -0.00441 D34 3.14022 -0.00000 -0.00007 -0.00000 -0.00007 3.14015 D35 3.13587 0.00000 -0.00008 0.00006 -0.00002 3.13585 D36 -0.00268 -0.00000 -0.00018 0.00008 -0.00010 -0.00278 D37 -0.00131 0.00000 0.00002 -0.00001 0.00002 -0.00129 D38 -3.13843 0.00000 0.00004 -0.00004 0.00000 -3.13843 D39 3.13723 0.00000 0.00012 -0.00003 0.00009 3.13733 D40 0.00011 0.00000 0.00013 -0.00006 0.00007 0.00019 D41 0.00337 -0.00000 -0.00002 0.00001 -0.00002 0.00335 D42 -3.13397 -0.00000 0.00003 -0.00005 -0.00002 -3.13399 D43 3.14049 -0.00000 -0.00003 0.00004 0.00000 3.14049 D44 0.00316 -0.00000 0.00001 -0.00002 -0.00000 0.00315 D45 0.00025 0.00000 -0.00003 0.00002 -0.00000 0.00025 D46 -3.12059 -0.00000 -0.00006 -0.00005 -0.00011 -3.12069 D47 3.13760 -0.00000 -0.00008 0.00008 0.00000 3.13760 D48 0.01676 -0.00000 -0.00011 0.00001 -0.00010 0.01666 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002050 0.001800 NO RMS Displacement 0.000485 0.001200 YES Predicted change in Energy=-1.010179D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150089 0.092610 -0.374140 2 6 0 0.554904 0.455486 1.023417 3 6 0 1.982540 0.085624 1.407951 4 6 0 2.340731 0.327250 2.872706 5 1 0 3.350124 -0.033691 3.080582 6 1 0 2.301673 1.387846 3.122339 7 1 0 1.654831 -0.201155 3.540590 8 6 0 -1.018191 -0.643217 -0.579322 9 6 0 -1.401638 -1.031750 -1.858986 10 6 0 -0.620754 -0.683120 -2.954151 11 6 0 0.543599 0.056847 -2.761738 12 6 0 0.925568 0.441337 -1.483934 13 1 0 1.822908 1.033111 -1.350657 14 1 0 1.153512 0.338184 -3.612018 15 1 0 -0.917441 -0.981243 -3.952602 16 1 0 -2.311265 -1.603770 -1.998130 17 1 0 -1.634532 -0.913674 0.271104 18 1 0 2.087154 -0.981522 1.176321 19 1 0 2.686675 0.609636 0.757525 20 35 0 0.259551 2.452235 1.297048 21 1 0 -0.150479 0.034003 1.735924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499572 0.000000 3 C 2.556125 1.524077 0.000000 4 C 3.923770 2.574003 1.527150 0.000000 5 H 4.710762 3.504922 2.163843 1.091955 0.000000 6 H 4.304917 2.885475 2.176408 1.090278 1.766850 7 H 4.204243 2.824390 2.176645 1.093499 1.764560 8 C 1.395858 2.500110 3.672173 4.913314 5.731370 9 C 2.424214 3.787898 4.834674 6.183940 6.926377 10 C 2.802216 4.301121 5.137708 6.613887 7.253112 11 C 2.420073 3.806105 4.411087 5.920283 6.482089 12 C 1.398078 2.534640 3.099472 4.582141 5.190273 13 H 2.153242 2.752764 2.921153 4.313139 4.806905 14 H 3.398680 4.675398 5.094229 6.592515 7.053673 15 H 3.885637 5.384492 6.187377 7.675459 8.281042 16 H 3.401958 4.645989 5.735173 7.006779 7.765938 17 H 2.147981 2.689648 3.920999 4.910289 5.789157 18 H 2.703684 2.106220 1.096995 2.157523 2.473800 19 H 2.825287 2.153812 1.092450 2.161806 2.500125 20 Br 2.893558 2.036937 2.929478 3.365943 4.348846 21 H 2.132169 1.087603 2.158704 2.753977 3.750588 6 7 8 9 10 6 H 0.000000 7 H 1.765860 0.000000 8 C 5.371127 4.930937 0.000000 9 C 6.662023 6.259977 1.391233 0.000000 10 C 7.053595 6.898713 2.408186 1.389499 0.000000 11 C 6.283688 6.404744 2.773485 2.404984 1.392944 12 C 4.899724 5.117663 2.402661 2.779665 2.411857 13 H 4.512509 5.047372 3.387754 3.862609 3.389414 14 H 6.911702 7.190412 3.857031 3.388013 2.150319 15 H 8.125888 7.960720 3.391671 2.149471 1.083423 16 H 7.513199 6.955191 2.146560 1.083508 2.149279 17 H 5.377754 4.692242 1.084549 2.146035 3.388683 18 H 3.073582 2.526984 3.583281 4.624639 4.947990 19 H 2.519162 3.076936 4.133139 5.123923 5.136813 20 Br 2.938515 3.744431 3.838647 4.985804 5.355191 21 H 3.125393 2.563447 2.563575 3.952797 4.767833 11 12 13 14 15 11 C 0.000000 12 C 1.387989 0.000000 13 H 2.140297 1.083134 0.000000 14 H 1.083569 2.142741 2.458612 0.000000 15 H 2.151843 3.393337 4.282202 2.479059 0.000000 16 H 3.389837 3.863153 4.946085 4.287249 2.479969 17 H 3.858017 3.386787 4.286487 4.941556 4.284680 18 H 4.355351 3.232765 3.242559 5.053860 5.944194 19 H 4.157350 2.855515 2.317295 4.638662 6.140509 20 Br 4.721473 3.495876 3.386493 5.419161 6.382234 21 H 4.550959 3.419253 3.797296 5.513022 5.829090 16 17 18 19 20 16 H 0.000000 17 H 2.466500 0.000000 18 H 5.459893 3.830793 0.000000 19 H 6.121455 4.607593 1.751171 0.000000 20 Br 5.823956 3.996180 3.891709 3.094703 0.000000 21 H 4.614592 2.290459 2.520208 3.055824 2.491703 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6032234 0.5482905 0.4845257 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 743.0783546464 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.11D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.000304 -0.000475 0.000138 Rot= 1.000000 -0.000073 -0.000002 -0.000129 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83697110 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178854 -0.000503404 0.000183935 2 6 0.000184192 0.000498826 -0.000209065 3 6 0.000161288 0.000521961 -0.000105000 4 6 -0.000166143 -0.000516960 0.000128793 5 1 0.000000241 -0.000000943 -0.000000415 6 1 -0.000000174 -0.000001033 0.000000260 7 1 -0.000000336 -0.000000556 -0.000000069 8 6 -0.000001355 0.000000125 0.000000118 9 6 -0.000000231 -0.000000887 -0.000001199 10 6 0.000000923 0.000001215 0.000000425 11 6 0.000000188 0.000001180 -0.000000010 12 6 -0.000000033 -0.000000748 0.000000032 13 1 -0.000000225 0.000000679 0.000000667 14 1 -0.000000248 0.000001173 -0.000000063 15 1 0.000000186 0.000001395 -0.000000617 16 1 -0.000000042 0.000000866 -0.000000641 17 1 0.000000397 -0.000000877 -0.000000543 18 1 -0.000001294 -0.000001460 0.000000382 19 1 0.000000195 0.000000562 0.000001935 20 35 -0.000000328 0.000000438 0.000001086 21 1 0.000001654 -0.000001552 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521961 RMS 0.000141794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000508035 RMS 0.000083878 Search for a local minimum. Step number 5 out of a maximum of 115 on scan point 32 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.30D-08 DEPred=-1.01D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 2.42D-03 DXMaxT set to 8.28D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00201 0.00235 0.01386 0.01653 0.02040 Eigenvalues --- 0.02146 0.02194 0.02246 0.02293 0.02541 Eigenvalues --- 0.02706 0.02857 0.03313 0.04332 0.05245 Eigenvalues --- 0.05484 0.06017 0.08024 0.09693 0.11399 Eigenvalues --- 0.12211 0.12942 0.14345 0.14885 0.15304 Eigenvalues --- 0.15863 0.15892 0.16006 0.16529 0.18156 Eigenvalues --- 0.20952 0.21739 0.22162 0.22241 0.22914 Eigenvalues --- 0.23828 0.28424 0.30779 0.31767 0.33396 Eigenvalues --- 0.33985 0.34617 0.34703 0.34823 0.35107 Eigenvalues --- 0.35293 0.35459 0.35575 0.35596 0.35643 Eigenvalues --- 0.36045 0.42587 0.42733 0.46288 0.47325 Eigenvalues --- 0.484481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-9.21400165D-10. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.15354 -0.15536 0.00183 0.00000 Iteration 1 RMS(Cart)= 0.00007259 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83378 -0.00000 0.00000 -0.00001 -0.00000 2.83378 R2 2.63779 0.00000 -0.00000 0.00001 0.00000 2.63779 R3 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R4 2.88009 -0.00000 -0.00000 -0.00000 -0.00000 2.88008 R5 3.84925 0.00000 -0.00000 0.00002 0.00001 3.84927 R6 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 R7 2.88590 0.00000 -0.00000 0.00001 0.00001 2.88590 R8 2.07302 0.00000 -0.00000 0.00000 0.00000 2.07302 R9 2.06443 -0.00000 0.00000 -0.00001 -0.00000 2.06443 R10 2.06350 0.00000 -0.00000 0.00000 0.00000 2.06350 R11 2.06033 -0.00000 -0.00000 0.00000 -0.00000 2.06033 R12 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R13 2.62905 0.00000 -0.00000 0.00000 -0.00000 2.62905 R14 2.04950 -0.00000 -0.00000 -0.00000 -0.00000 2.04950 R15 2.62577 0.00000 0.00000 0.00000 0.00000 2.62577 R16 2.04753 -0.00000 0.00000 -0.00000 -0.00000 2.04753 R17 2.63228 -0.00000 -0.00000 -0.00000 -0.00000 2.63228 R18 2.04737 0.00000 -0.00000 0.00000 0.00000 2.04737 R19 2.62292 -0.00000 0.00000 -0.00000 0.00000 2.62292 R20 2.04765 -0.00000 0.00000 -0.00000 -0.00000 2.04765 R21 2.04683 -0.00000 -0.00000 0.00000 -0.00000 2.04683 A1 2.08346 -0.00000 0.00000 -0.00000 -0.00000 2.08346 A2 2.12905 0.00000 -0.00000 0.00001 0.00000 2.12905 A3 2.07036 -0.00000 0.00000 -0.00000 -0.00000 2.07036 A4 2.01450 0.00000 0.00000 0.00001 0.00001 2.01451 A5 1.89997 0.00019 0.00000 -0.00001 -0.00000 1.89997 A6 1.91951 -0.00019 -0.00001 0.00001 0.00000 1.91951 A7 1.91752 0.00002 0.00001 -0.00002 -0.00000 1.91752 A8 1.92644 -0.00002 -0.00001 -0.00001 -0.00002 1.92642 A9 1.76995 -0.00000 -0.00001 0.00001 0.00000 1.76995 A10 2.00789 0.00001 -0.00000 0.00001 0.00001 2.00790 A11 1.84640 0.00000 -0.00000 -0.00001 -0.00001 1.84639 A12 1.91467 -0.00001 0.00000 0.00001 0.00001 1.91468 A13 1.91141 -0.00020 0.00001 -0.00001 -0.00001 1.91141 A14 1.92196 0.00019 -0.00001 -0.00001 -0.00001 1.92194 A15 1.85400 0.00000 -0.00000 0.00001 0.00001 1.85401 A16 1.92528 -0.00000 0.00000 -0.00001 -0.00000 1.92528 A17 1.94456 -0.00000 0.00000 -0.00001 -0.00001 1.94455 A18 1.94147 0.00000 0.00000 0.00000 0.00000 1.94148 A19 1.88712 0.00000 0.00000 0.00000 0.00000 1.88712 A20 1.87950 0.00000 -0.00000 0.00001 0.00001 1.87951 A21 1.88363 -0.00000 -0.00000 0.00000 -0.00000 1.88363 A22 2.10959 -0.00000 -0.00000 0.00000 -0.00000 2.10959 A23 2.08499 0.00000 0.00000 -0.00000 0.00000 2.08499 A24 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A25 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A26 2.09087 0.00000 0.00000 -0.00000 0.00000 2.09087 A27 2.09791 0.00000 -0.00001 0.00001 -0.00000 2.09791 A28 2.08768 0.00000 -0.00000 0.00000 0.00000 2.08769 A29 2.09835 -0.00000 -0.00001 0.00000 -0.00000 2.09835 A30 2.09714 -0.00000 0.00001 -0.00001 0.00000 2.09715 A31 2.09944 0.00000 -0.00000 0.00000 -0.00000 2.09943 A32 2.09444 -0.00000 0.00001 -0.00001 -0.00000 2.09444 A33 2.08931 0.00000 -0.00000 0.00001 0.00000 2.08931 A34 2.10487 0.00000 0.00000 0.00000 0.00000 2.10487 A35 2.09224 -0.00000 0.00000 -0.00000 -0.00000 2.09224 A36 2.08589 0.00000 -0.00000 0.00000 -0.00000 2.08589 D1 2.23085 -0.00012 0.00012 0.00001 0.00013 2.23098 D2 -1.88718 0.00006 0.00014 -0.00001 0.00013 -1.88705 D3 0.03762 0.00006 0.00013 0.00000 0.00013 0.03775 D4 -0.88327 -0.00012 0.00011 0.00002 0.00013 -0.88314 D5 1.28188 0.00006 0.00014 0.00000 0.00014 1.28202 D6 -3.07651 0.00006 0.00012 0.00001 0.00014 -3.07637 D7 -3.10715 0.00000 -0.00001 0.00001 -0.00000 -3.10715 D8 0.03577 -0.00000 -0.00001 -0.00000 -0.00001 0.03576 D9 0.00790 -0.00000 -0.00000 -0.00000 -0.00001 0.00789 D10 -3.13237 -0.00000 0.00000 -0.00001 -0.00001 -3.13238 D11 3.10851 -0.00000 0.00001 -0.00001 0.00000 3.10852 D12 -0.05380 -0.00000 0.00003 -0.00002 0.00000 -0.05380 D13 -0.00581 0.00000 0.00000 0.00000 0.00001 -0.00580 D14 3.11506 0.00000 0.00002 -0.00001 0.00001 3.11507 D15 -3.03687 0.00051 0.00000 0.00000 0.00000 -3.03687 D16 -0.92468 0.00026 0.00001 -0.00002 -0.00001 -0.92469 D17 1.06827 0.00026 0.00001 -0.00000 0.00000 1.06827 D18 1.09038 0.00024 -0.00002 0.00001 -0.00001 1.09037 D19 -3.08061 -0.00001 -0.00001 -0.00001 -0.00002 -3.08063 D20 -1.08767 -0.00001 -0.00001 0.00001 -0.00000 -1.08767 D21 -0.84720 0.00024 -0.00001 0.00001 0.00000 -0.84720 D22 1.26500 -0.00001 -0.00001 -0.00000 -0.00001 1.26499 D23 -3.02524 -0.00001 -0.00001 0.00001 0.00000 -3.02524 D24 3.06572 -0.00010 -0.00006 -0.00000 -0.00006 3.06566 D25 -1.12139 -0.00010 -0.00006 -0.00001 -0.00007 -1.12145 D26 0.98121 -0.00010 -0.00006 -0.00001 -0.00007 0.98114 D27 0.98938 0.00004 -0.00006 0.00001 -0.00005 0.98934 D28 3.08546 0.00004 -0.00006 0.00000 -0.00005 3.08541 D29 -1.09513 0.00004 -0.00006 0.00000 -0.00006 -1.09518 D30 -1.04323 0.00005 -0.00006 0.00001 -0.00005 -1.04328 D31 1.05284 0.00005 -0.00006 0.00000 -0.00006 1.05279 D32 -3.12775 0.00005 -0.00006 -0.00000 -0.00006 -3.12780 D33 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D34 3.14015 0.00000 -0.00001 0.00002 0.00001 3.14015 D35 3.13585 0.00000 -0.00000 0.00001 0.00001 3.13586 D36 -0.00278 0.00000 -0.00001 0.00003 0.00001 -0.00277 D37 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D38 -3.13843 0.00000 -0.00000 0.00000 0.00000 -3.13842 D39 3.13733 -0.00000 0.00001 -0.00002 -0.00000 3.13732 D40 0.00019 -0.00000 0.00001 -0.00001 -0.00000 0.00019 D41 0.00335 -0.00000 -0.00000 0.00000 -0.00000 0.00335 D42 -3.13399 -0.00000 -0.00000 0.00000 -0.00000 -3.13399 D43 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D44 0.00315 -0.00000 -0.00000 -0.00000 -0.00000 0.00315 D45 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D46 -3.12069 -0.00000 -0.00002 0.00001 -0.00000 -3.12070 D47 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D48 0.01666 -0.00000 -0.00001 0.00001 -0.00000 0.01666 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000290 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-8.434016D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4996 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3959 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3981 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5241 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0369 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0876 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5272 -DE/DX = 0.0 ! ! R8 R(3,18) 1.097 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0925 -DE/DX = 0.0 ! ! R10 R(4,5) 1.092 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0903 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0935 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3912 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3895 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3929 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.388 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0831 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.3733 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.9853 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.6232 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.4224 -DE/DX = 0.0 ! ! A5 A(1,2,20) 108.8605 -DE/DX = 0.0002 ! ! A6 A(1,2,21) 109.9798 -DE/DX = -0.0002 ! ! A7 A(3,2,20) 109.866 -DE/DX = 0.0 ! ! A8 A(3,2,21) 110.3766 -DE/DX = 0.0 ! ! A9 A(20,2,21) 101.4108 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.0436 -DE/DX = 0.0 ! ! A11 A(2,3,18) 105.7911 -DE/DX = 0.0 ! ! A12 A(2,3,19) 109.7025 -DE/DX = 0.0 ! ! A13 A(4,3,18) 109.516 -DE/DX = -0.0002 ! ! A14 A(4,3,19) 110.1199 -DE/DX = 0.0002 ! ! A15 A(18,3,19) 106.2264 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.3105 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.4148 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.2382 -DE/DX = 0.0 ! ! A19 A(5,4,6) 108.124 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.6875 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.9238 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.8708 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.4612 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.6679 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.0001 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.798 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.2016 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.6154 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2265 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1576 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.2888 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0024 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.7084 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6002 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.8765 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.5128 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 127.8185 -DE/DX = -0.0001 ! ! D2 D(8,1,2,20) -108.1275 -DE/DX = 0.0001 ! ! D3 D(8,1,2,21) 2.1552 -DE/DX = 0.0001 ! ! D4 D(12,1,2,3) -50.6076 -DE/DX = -0.0001 ! ! D5 D(12,1,2,20) 73.4463 -DE/DX = 0.0001 ! ! D6 D(12,1,2,21) -176.2709 -DE/DX = 0.0001 ! ! D7 D(2,1,8,9) -178.0267 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 2.0495 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.4525 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.4713 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 178.1047 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -3.0827 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.3328 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 178.4798 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -174.0 -DE/DX = 0.0005 ! ! D16 D(1,2,3,18) -52.9802 -DE/DX = 0.0003 ! ! D17 D(1,2,3,19) 61.2073 -DE/DX = 0.0003 ! ! D18 D(20,2,3,4) 62.4741 -DE/DX = 0.0002 ! ! D19 D(20,2,3,18) -176.5061 -DE/DX = 0.0 ! ! D20 D(20,2,3,19) -62.3186 -DE/DX = 0.0 ! ! D21 D(21,2,3,4) -48.5408 -DE/DX = 0.0002 ! ! D22 D(21,2,3,18) 72.479 -DE/DX = 0.0 ! ! D23 D(21,2,3,19) -173.3335 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) 175.653 -DE/DX = -0.0001 ! ! D25 D(2,3,4,6) -64.2507 -DE/DX = -0.0001 ! ! D26 D(2,3,4,7) 56.2192 -DE/DX = -0.0001 ! ! D27 D(18,3,4,5) 56.6875 -DE/DX = 0.0 ! ! D28 D(18,3,4,6) 176.7838 -DE/DX = 0.0 ! ! D29 D(18,3,4,7) -62.7463 -DE/DX = 0.0 ! ! D30 D(19,3,4,5) -59.7728 -DE/DX = 0.0001 ! ! D31 D(19,3,4,6) 60.3235 -DE/DX = 0.0001 ! ! D32 D(19,3,4,7) -179.2066 -DE/DX = 0.0001 ! ! D33 D(1,8,9,10) -0.2527 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.9171 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.671 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.1592 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.074 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.8187 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.7555 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) 0.0108 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.1921 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.5644 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.937 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.1805 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) 0.0143 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.8026 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.7715 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.9546 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01735013 RMS(Int)= 0.00824429 Iteration 2 RMS(Cart)= 0.00023040 RMS(Int)= 0.00824333 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00824333 Iteration 1 RMS(Cart)= 0.01129330 RMS(Int)= 0.00536407 Iteration 2 RMS(Cart)= 0.00735228 RMS(Int)= 0.00594252 Iteration 3 RMS(Cart)= 0.00478616 RMS(Int)= 0.00682599 Iteration 4 RMS(Cart)= 0.00311557 RMS(Int)= 0.00754389 Iteration 5 RMS(Cart)= 0.00202808 RMS(Int)= 0.00805510 Iteration 6 RMS(Cart)= 0.00132018 RMS(Int)= 0.00840290 Iteration 7 RMS(Cart)= 0.00085937 RMS(Int)= 0.00863485 Iteration 8 RMS(Cart)= 0.00055940 RMS(Int)= 0.00878800 Iteration 9 RMS(Cart)= 0.00036414 RMS(Int)= 0.00888855 Iteration 10 RMS(Cart)= 0.00023704 RMS(Int)= 0.00895436 Iteration 11 RMS(Cart)= 0.00015430 RMS(Int)= 0.00899734 Iteration 12 RMS(Cart)= 0.00010044 RMS(Int)= 0.00902538 Iteration 13 RMS(Cart)= 0.00006538 RMS(Int)= 0.00904366 Iteration 14 RMS(Cart)= 0.00004256 RMS(Int)= 0.00905557 Iteration 15 RMS(Cart)= 0.00002771 RMS(Int)= 0.00906333 Iteration 16 RMS(Cart)= 0.00001803 RMS(Int)= 0.00906838 Iteration 17 RMS(Cart)= 0.00001174 RMS(Int)= 0.00907167 Iteration 18 RMS(Cart)= 0.00000764 RMS(Int)= 0.00907381 Iteration 19 RMS(Cart)= 0.00000497 RMS(Int)= 0.00907520 Iteration 20 RMS(Cart)= 0.00000324 RMS(Int)= 0.00907611 Iteration 21 RMS(Cart)= 0.00000211 RMS(Int)= 0.00907670 Iteration 22 RMS(Cart)= 0.00000137 RMS(Int)= 0.00907709 Iteration 23 RMS(Cart)= 0.00000089 RMS(Int)= 0.00907734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.160834 0.121681 -0.384484 2 6 0 0.572416 0.516707 1.002374 3 6 0 1.995443 0.137727 1.395040 4 6 0 2.316189 0.278746 2.881819 5 1 0 3.317819 -0.102366 3.091340 6 1 0 2.276288 1.320812 3.200679 7 1 0 1.610047 -0.288283 3.495023 8 6 0 -1.002101 -0.628751 -0.565960 9 6 0 -1.391231 -1.046823 -1.834587 10 6 0 -0.621536 -0.713589 -2.942415 11 6 0 0.537342 0.040679 -2.773761 12 6 0 0.925018 0.454657 -1.506900 13 1 0 1.817833 1.057139 -1.392368 14 1 0 1.138468 0.310090 -3.634119 15 1 0 -0.922706 -1.034736 -3.932376 16 1 0 -2.296557 -1.629786 -1.955298 17 1 0 -1.609751 -0.887347 0.294369 18 1 0 2.103200 -0.923860 1.140342 19 1 0 2.705136 0.677480 0.763767 20 35 0 0.265989 2.505293 1.320117 21 1 0 -0.138580 0.075560 1.697225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499607 0.000000 3 C 2.555925 1.524079 0.000000 4 C 3.916499 2.574818 1.527507 0.000000 5 H 4.700862 3.504892 2.164199 1.091974 0.000000 6 H 4.332027 2.895222 2.176901 1.090489 1.766969 7 H 4.161594 2.817443 2.177141 1.093699 1.764656 8 C 1.395886 2.500170 3.663097 4.870501 5.684596 9 C 2.424274 3.787992 4.827340 6.143825 6.879819 10 C 2.802282 4.301222 5.136811 6.598231 7.231757 11 C 2.420117 3.806183 4.417509 5.933512 6.492375 12 C 1.398095 2.534687 3.109262 4.607295 5.213405 13 H 2.153267 2.752803 2.940494 4.372978 4.868064 14 H 3.398734 4.675487 5.104562 6.621591 7.081772 15 H 3.885729 5.384619 6.186406 7.658259 8.257357 16 H 3.402038 4.646102 5.724520 6.951088 7.702129 17 H 2.148010 2.689701 3.906364 4.844345 5.720157 18 H 2.681611 2.106554 1.097019 2.127056 2.440603 19 H 2.846202 2.152040 1.092476 2.190072 2.530047 20 Br 2.932291 2.036991 2.932915 3.405840 4.387572 21 H 2.103637 1.087632 2.156208 2.733211 3.731208 6 7 8 9 10 6 H 0.000000 7 H 1.766268 0.000000 8 C 5.360616 4.840539 0.000000 9 C 6.664105 6.163424 1.391266 0.000000 10 C 7.090400 6.826525 2.408229 1.389517 0.000000 11 C 6.352686 6.368404 2.773519 2.405016 1.392968 12 C 4.973677 5.102986 2.402692 2.779717 2.411913 13 H 4.623396 5.073453 3.387803 3.862681 3.389490 14 H 7.002190 7.169735 3.857079 3.388053 2.150346 15 H 8.164720 7.882784 3.391738 2.149507 1.083449 16 H 7.496736 6.838654 2.146613 1.083528 2.149305 17 H 5.331408 4.579319 1.084562 2.146074 3.388735 18 H 3.051803 2.488308 3.555482 4.590901 4.912973 19 H 2.556625 3.097044 4.149460 5.148289 5.170841 20 Br 2.996801 3.786922 3.871378 5.031507 5.414617 21 H 3.105256 2.534197 2.522643 3.911850 4.730989 11 12 13 14 15 11 C 0.000000 12 C 1.388023 0.000000 13 H 2.140350 1.083154 0.000000 14 H 1.083582 2.142783 2.458672 0.000000 15 H 2.151893 3.393421 4.282305 2.479103 0.000000 16 H 3.389885 3.863225 4.946177 4.287302 2.479998 17 H 3.858064 3.386827 4.286542 4.941617 4.284755 18 H 4.324634 3.208787 3.228066 5.024821 5.907696 19 H 4.197494 2.893856 2.362280 4.683036 6.176300 20 Br 4.786209 3.554076 3.444263 5.488587 6.444647 21 H 4.521925 3.397260 3.786375 5.487175 5.791374 16 17 18 19 20 16 H 0.000000 17 H 2.466560 0.000000 18 H 5.425789 3.808282 0.000000 19 H 6.142778 4.613813 1.751692 0.000000 20 Br 5.864628 4.010058 3.894452 3.098365 0.000000 21 H 4.572308 2.249342 2.516851 3.052929 2.491884 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5865902 0.5418058 0.4779546 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 740.3249266860 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.15D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.004846 0.039804 0.018023 Rot= 0.999998 0.001589 -0.000267 0.000819 Ang= 0.21 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83644718 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001247132 0.003823770 -0.001698427 2 6 -0.002912209 -0.004619373 0.002303894 3 6 -0.001582835 -0.004690465 0.000370381 4 6 0.001043859 0.004285242 -0.000665712 5 1 0.000013703 0.000165027 -0.000038323 6 1 0.000125752 0.000153769 0.000727454 7 1 -0.000061644 0.000015041 -0.000804995 8 6 -0.000041809 0.000158977 -0.000004185 9 6 0.000100081 -0.000106094 0.000142738 10 6 0.000131130 0.000096845 0.000021880 11 6 0.000130607 -0.000067842 -0.000231325 12 6 -0.000364400 0.000134561 -0.000115014 13 1 0.000095807 0.000055634 0.000094221 14 1 -0.000017594 -0.000026962 -0.000033476 15 1 -0.000000437 0.000019618 0.000015916 16 1 0.000020391 0.000006120 0.000020492 17 1 -0.000059526 0.000031344 -0.000005913 18 1 -0.000558540 0.000280549 -0.003033014 19 1 0.001211153 0.000745298 0.002550241 20 35 0.000511564 -0.001867306 -0.002078362 21 1 0.000967815 0.001406250 0.002461531 ------------------------------------------------------------------- Cartesian Forces: Max 0.004690465 RMS 0.001466554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003977719 RMS 0.000936296 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 33 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00202 0.00235 0.01385 0.01654 0.02040 Eigenvalues --- 0.02146 0.02194 0.02246 0.02293 0.02541 Eigenvalues --- 0.02706 0.02857 0.03315 0.04356 0.05243 Eigenvalues --- 0.05476 0.05997 0.08020 0.09644 0.11430 Eigenvalues --- 0.12255 0.12945 0.14336 0.14847 0.15303 Eigenvalues --- 0.15862 0.15892 0.16006 0.16524 0.18194 Eigenvalues --- 0.20921 0.21753 0.22172 0.22221 0.22927 Eigenvalues --- 0.23730 0.28424 0.30729 0.31769 0.33415 Eigenvalues --- 0.33987 0.34617 0.34698 0.34847 0.35109 Eigenvalues --- 0.35295 0.35459 0.35575 0.35596 0.35643 Eigenvalues --- 0.36056 0.42587 0.42741 0.46289 0.47326 Eigenvalues --- 0.484491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.58468368D-04 EMin= 2.01510631D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03268423 RMS(Int)= 0.00077379 Iteration 2 RMS(Cart)= 0.00081506 RMS(Int)= 0.00011285 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00011285 Iteration 1 RMS(Cart)= 0.00000410 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000248 Iteration 4 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000274 Iteration 5 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83385 0.00023 0.00000 -0.00018 -0.00018 2.83367 R2 2.63784 -0.00015 0.00000 -0.00035 -0.00035 2.63749 R3 2.64202 0.00010 0.00000 0.00011 0.00011 2.64212 R4 2.88009 -0.00029 0.00000 0.00105 0.00105 2.88115 R5 3.84935 -0.00222 0.00000 -0.00520 -0.00520 3.84416 R6 2.05533 0.00037 0.00000 0.00029 0.00029 2.05562 R7 2.88657 -0.00010 0.00000 -0.00062 -0.00062 2.88595 R8 2.07307 0.00038 0.00000 -0.00089 -0.00089 2.07217 R9 2.06448 -0.00032 0.00000 0.00000 0.00000 2.06448 R10 2.06353 -0.00005 0.00000 -0.00001 -0.00001 2.06352 R11 2.06072 0.00036 0.00000 0.00061 0.00061 2.06133 R12 2.06679 -0.00042 0.00000 -0.00045 -0.00045 2.06634 R13 2.62911 -0.00008 0.00000 -0.00017 -0.00017 2.62894 R14 2.04953 0.00002 0.00000 0.00001 0.00001 2.04953 R15 2.62581 0.00013 0.00000 0.00023 0.00023 2.62604 R16 2.04757 -0.00002 0.00000 -0.00001 -0.00001 2.04756 R17 2.63233 -0.00011 0.00000 -0.00014 -0.00014 2.63219 R18 2.04742 -0.00002 0.00000 -0.00009 -0.00009 2.04733 R19 2.62298 0.00006 0.00000 0.00008 0.00008 2.62307 R20 2.04767 0.00001 0.00000 0.00002 0.00002 2.04770 R21 2.04686 0.00012 0.00000 0.00007 0.00007 2.04693 A1 2.08347 0.00009 0.00000 0.00133 0.00133 2.08479 A2 2.12905 -0.00011 0.00000 -0.00162 -0.00162 2.12743 A3 2.07035 0.00001 0.00000 0.00027 0.00027 2.07063 A4 2.01422 0.00043 0.00000 0.00441 0.00411 2.01833 A5 1.93921 -0.00302 0.00000 -0.02879 -0.02878 1.91042 A6 1.88028 0.00291 0.00000 0.03239 0.03232 1.91261 A7 1.92093 0.00070 0.00000 -0.00674 -0.00695 1.91397 A8 1.92294 -0.00130 0.00000 -0.00008 -0.00043 1.92251 A9 1.77008 0.00030 0.00000 -0.00069 -0.00043 1.76965 A10 2.00851 -0.00101 0.00000 -0.00889 -0.00918 1.99933 A11 1.84682 -0.00129 0.00000 0.00349 0.00337 1.85019 A12 1.91221 0.00216 0.00000 0.00541 0.00489 1.91710 A13 1.86993 0.00334 0.00000 0.03641 0.03654 1.90648 A14 1.96104 -0.00273 0.00000 -0.03223 -0.03225 1.92878 A15 1.85473 -0.00030 0.00000 -0.00019 0.00012 1.85485 A16 1.92532 0.00001 0.00000 0.00273 0.00273 1.92805 A17 1.94458 0.00116 0.00000 0.00051 0.00051 1.94509 A18 1.94151 -0.00120 0.00000 -0.00261 -0.00260 1.93891 A19 1.88701 -0.00041 0.00000 -0.00153 -0.00153 1.88548 A20 1.87938 0.00043 0.00000 -0.00002 -0.00002 1.87936 A21 1.88374 0.00001 0.00000 0.00087 0.00087 1.88461 A22 2.10960 -0.00010 0.00000 -0.00039 -0.00039 2.10921 A23 2.08498 0.00007 0.00000 0.00002 0.00002 2.08500 A24 2.08860 0.00002 0.00000 0.00037 0.00037 2.08897 A25 2.09439 0.00009 0.00000 0.00030 0.00030 2.09470 A26 2.09088 -0.00006 0.00000 0.00006 0.00006 2.09095 A27 2.09790 -0.00003 0.00000 -0.00037 -0.00037 2.09754 A28 2.08768 0.00007 0.00000 0.00003 0.00003 2.08771 A29 2.09835 -0.00003 0.00000 -0.00022 -0.00022 2.09812 A30 2.09716 -0.00004 0.00000 0.00019 0.00019 2.09734 A31 2.09945 -0.00020 0.00000 -0.00033 -0.00033 2.09912 A32 2.09443 0.00006 0.00000 0.00032 0.00032 2.09475 A33 2.08931 0.00015 0.00000 0.00001 0.00001 2.08931 A34 2.10487 0.00013 0.00000 0.00011 0.00011 2.10498 A35 2.09223 -0.00015 0.00000 -0.00018 -0.00018 2.09205 A36 2.08590 0.00002 0.00000 0.00011 0.00011 2.08601 D1 2.20631 0.00070 0.00000 0.03768 0.03774 2.24405 D2 -1.87451 -0.00061 0.00000 0.00695 0.00715 -1.86737 D3 0.04984 -0.00018 0.00000 0.00937 0.00911 0.05895 D4 -0.90781 0.00070 0.00000 0.03834 0.03840 -0.86941 D5 1.29455 -0.00061 0.00000 0.00761 0.00781 1.30236 D6 -3.06428 -0.00018 0.00000 0.01003 0.00978 -3.05451 D7 -3.10716 0.00011 0.00000 0.00056 0.00056 -3.10659 D8 0.03576 0.00006 0.00000 0.00106 0.00106 0.03682 D9 0.00789 0.00011 0.00000 -0.00011 -0.00011 0.00778 D10 -3.13238 0.00005 0.00000 0.00039 0.00039 -3.13199 D11 3.10852 -0.00010 0.00000 -0.00074 -0.00074 3.10778 D12 -0.05380 -0.00002 0.00000 0.00150 0.00150 -0.05230 D13 -0.00580 -0.00010 0.00000 -0.00010 -0.00010 -0.00590 D14 3.11507 -0.00002 0.00000 0.00214 0.00214 3.11721 D15 -2.93216 -0.00398 0.00000 0.00000 0.00000 -2.93216 D16 -0.87124 -0.00129 0.00000 0.04256 0.04255 -0.82869 D17 1.12161 -0.00129 0.00000 0.04669 0.04677 1.16838 D18 1.13937 -0.00079 0.00000 0.04174 0.04173 1.18110 D19 -3.08290 0.00190 0.00000 0.08430 0.08428 -2.99862 D20 -1.09005 0.00190 0.00000 0.08843 0.08850 -1.00155 D21 -0.79833 -0.00082 0.00000 0.04621 0.04616 -0.75216 D22 1.26259 0.00187 0.00000 0.08876 0.08872 1.35130 D23 -3.02775 0.00186 0.00000 0.09289 0.09293 -2.93482 D24 3.04605 -0.00001 0.00000 0.03439 0.03426 3.08031 D25 -1.14116 0.00023 0.00000 0.03463 0.03450 -1.10665 D26 0.96164 0.00022 0.00000 0.03430 0.03418 0.99581 D27 0.99815 -0.00009 0.00000 0.01027 0.01014 1.00829 D28 3.09413 0.00016 0.00000 0.01051 0.01038 3.10452 D29 -1.08626 0.00014 0.00000 0.01018 0.01005 -1.07620 D30 -1.03253 -0.00026 0.00000 0.00589 0.00614 -1.02639 D31 1.06346 -0.00002 0.00000 0.00612 0.00638 1.06984 D32 -3.11693 -0.00004 0.00000 0.00580 0.00605 -3.11088 D33 -0.00441 -0.00006 0.00000 -0.00004 -0.00004 -0.00445 D34 3.14015 -0.00004 0.00000 -0.00051 -0.00051 3.13965 D35 3.13586 -0.00001 0.00000 -0.00054 -0.00054 3.13532 D36 -0.00277 0.00001 0.00000 -0.00100 -0.00100 -0.00377 D37 -0.00129 0.00000 0.00000 0.00040 0.00040 -0.00089 D38 -3.13842 0.00001 0.00000 0.00006 0.00006 -3.13837 D39 3.13732 -0.00001 0.00000 0.00086 0.00086 3.13819 D40 0.00019 -0.00000 0.00000 0.00052 0.00052 0.00071 D41 0.00335 0.00001 0.00000 -0.00060 -0.00060 0.00275 D42 -3.13399 0.00000 0.00000 -0.00047 -0.00047 -3.13446 D43 3.14049 -0.00001 0.00000 -0.00026 -0.00026 3.14023 D44 0.00315 -0.00001 0.00000 -0.00013 -0.00013 0.00302 D45 0.00025 0.00004 0.00000 0.00046 0.00046 0.00070 D46 -3.12070 -0.00004 0.00000 -0.00178 -0.00178 -3.12247 D47 3.13760 0.00005 0.00000 0.00032 0.00032 3.13792 D48 0.01666 -0.00003 0.00000 -0.00191 -0.00191 0.01475 Item Value Threshold Converged? Maximum Force 0.002223 0.000450 NO RMS Force 0.000670 0.000300 NO Maximum Displacement 0.112600 0.001800 NO RMS Displacement 0.032656 0.001200 NO Predicted change in Energy=-5.036160D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.157482 0.109143 -0.379798 2 6 0 0.571803 0.495470 1.008593 3 6 0 2.004119 0.140945 1.392390 4 6 0 2.314269 0.276964 2.881544 5 1 0 3.334555 -0.051195 3.090638 6 1 0 2.216703 1.310490 3.216465 7 1 0 1.638096 -0.337718 3.482052 8 6 0 -1.016576 -0.621927 -0.567147 9 6 0 -1.406863 -1.031331 -1.838144 10 6 0 -0.627294 -0.708725 -2.942360 11 6 0 0.543125 0.025964 -2.767707 12 6 0 0.931824 0.431555 -1.498401 13 1 0 1.834847 1.017630 -1.378561 14 1 0 1.152476 0.286817 -3.624926 15 1 0 -0.929781 -1.023359 -3.933958 16 1 0 -2.320705 -1.599753 -1.963875 17 1 0 -1.632050 -0.871620 0.290250 18 1 0 2.149693 -0.902079 1.086904 19 1 0 2.704444 0.734130 0.799781 20 35 0 0.264318 2.488240 1.277773 21 1 0 -0.124925 0.071385 1.728316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499513 0.000000 3 C 2.559635 1.524637 0.000000 4 C 3.913598 2.567465 1.527178 0.000000 5 H 4.707806 3.502364 2.165878 1.091967 0.000000 6 H 4.314711 2.871350 2.177218 1.090811 1.766242 7 H 4.160023 2.819429 2.174805 1.093460 1.764447 8 C 1.395699 2.500896 3.680538 4.878115 5.712922 9 C 2.423763 3.788159 4.842043 6.150927 6.909023 10 C 2.802054 4.300924 5.141627 6.598654 7.247459 11 C 2.420278 3.805482 4.410683 5.925705 6.489857 12 C 1.398151 2.533519 3.096924 4.595538 5.202446 13 H 2.153237 2.750715 2.911254 4.350508 4.833762 14 H 3.398887 4.674421 5.091171 6.609387 7.069266 15 H 3.885454 5.384274 6.191393 7.659358 8.274939 16 H 3.401622 4.646733 5.744445 6.962983 7.741324 17 H 2.147856 2.691081 3.932140 4.858753 5.760420 18 H 2.672581 2.109268 1.096546 2.153592 2.478478 19 H 2.875593 2.156089 1.092478 2.166789 2.502359 20 Br 2.901561 2.034241 2.924011 3.415277 4.377392 21 H 2.127282 1.087787 2.156506 2.705895 3.720074 6 7 8 9 10 6 H 0.000000 7 H 1.766893 0.000000 8 C 5.338919 4.850162 0.000000 9 C 6.645557 6.169064 1.391175 0.000000 10 C 7.077900 6.822221 2.408467 1.389639 0.000000 11 C 6.345169 6.355368 2.773967 2.405081 1.392894 12 C 4.965219 5.088763 2.402774 2.779373 2.411661 13 H 4.620156 5.049875 3.387795 3.862401 3.389382 14 H 6.998936 7.150874 3.857540 3.388262 2.150484 15 H 8.153267 7.877899 3.391768 2.149443 1.083401 16 H 7.476196 6.850033 2.146565 1.083522 2.149187 17 H 5.304454 4.600706 1.084567 2.146224 3.389077 18 H 3.071642 2.513358 3.583243 4.606702 4.897347 19 H 2.531885 3.079047 4.189675 5.194068 5.214013 20 Br 2.992896 3.838247 3.836347 4.988904 5.368900 21 H 3.038616 2.520158 2.558296 3.947022 4.761950 11 12 13 14 15 11 C 0.000000 12 C 1.388066 0.000000 13 H 2.140484 1.083188 0.000000 14 H 1.083594 2.142835 2.458835 0.000000 15 H 2.151900 3.393271 4.282389 2.479488 0.000000 16 H 3.389782 3.862877 4.945897 4.287333 2.479541 17 H 3.858516 3.386885 4.286441 4.942081 4.284873 18 H 4.277890 3.153662 3.140530 4.960771 5.891258 19 H 4.230812 2.918112 2.362572 4.710278 6.221306 20 Br 4.744096 3.518900 3.418387 5.447159 6.396823 21 H 4.545611 3.414402 3.793254 5.507755 5.823024 16 17 18 19 20 16 H 0.000000 17 H 2.466882 0.000000 18 H 5.456964 3.864863 0.000000 19 H 6.191682 4.652229 1.751390 0.000000 20 Br 5.822569 3.982470 3.883984 3.042958 0.000000 21 H 4.609385 2.286639 2.555960 3.050695 2.489113 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5827251 0.5481444 0.4827927 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 742.1542235335 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.14D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.007879 -0.014065 -0.019679 Rot= 0.999995 0.002301 0.000799 0.001788 Ang= 0.35 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83695014 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000457027 0.000830809 -0.000253498 2 6 -0.000579580 -0.001012532 0.000453833 3 6 -0.000030533 -0.000625866 -0.000196132 4 6 0.000204140 0.000732668 -0.000026646 5 1 -0.000027950 0.000022894 -0.000069063 6 1 -0.000033047 0.000010686 0.000020561 7 1 0.000018541 0.000034372 -0.000029070 8 6 -0.000062505 0.000054049 0.000055165 9 6 -0.000002706 -0.000043469 -0.000070964 10 6 -0.000014212 -0.000002404 0.000080702 11 6 0.000022404 0.000057293 -0.000007242 12 6 -0.000033551 -0.000000789 -0.000000872 13 1 0.000008723 0.000003078 0.000032483 14 1 -0.000018945 -0.000028787 -0.000005801 15 1 0.000013858 -0.000006429 -0.000016049 16 1 -0.000007168 0.000021748 0.000019544 17 1 0.000010347 -0.000028922 -0.000015791 18 1 -0.000013518 -0.000114683 -0.000112241 19 1 0.000053253 -0.000020285 0.000198729 20 35 0.000004153 0.000034846 -0.000106391 21 1 0.000031268 0.000081723 0.000048742 ------------------------------------------------------------------- Cartesian Forces: Max 0.001012532 RMS 0.000241541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000794195 RMS 0.000138933 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 33 out of 61 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= -5.03D-04 DEPred=-5.04D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 1.3931D+00 6.7728D-01 Trust test= 9.99D-01 RLast= 2.26D-01 DXMaxT set to 8.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00202 0.00236 0.01409 0.01653 0.02040 Eigenvalues --- 0.02147 0.02194 0.02246 0.02293 0.02540 Eigenvalues --- 0.02706 0.02857 0.03321 0.04342 0.05236 Eigenvalues --- 0.05485 0.05979 0.08001 0.09665 0.11282 Eigenvalues --- 0.12222 0.12940 0.14337 0.14886 0.15300 Eigenvalues --- 0.15862 0.15892 0.16007 0.16498 0.18142 Eigenvalues --- 0.20960 0.21753 0.22168 0.22231 0.22918 Eigenvalues --- 0.23786 0.28427 0.30775 0.31767 0.33398 Eigenvalues --- 0.33975 0.34617 0.34702 0.34825 0.35107 Eigenvalues --- 0.35297 0.35459 0.35575 0.35596 0.35643 Eigenvalues --- 0.36048 0.42588 0.42734 0.46288 0.47326 Eigenvalues --- 0.484521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.70365974D-06 EMin= 2.01737668D-03 Quartic linear search produced a step of 0.05129. Iteration 1 RMS(Cart)= 0.00514676 RMS(Int)= 0.00001684 Iteration 2 RMS(Cart)= 0.00001728 RMS(Int)= 0.00000621 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000621 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83367 -0.00015 -0.00001 -0.00056 -0.00057 2.83310 R2 2.63749 0.00003 -0.00002 0.00014 0.00012 2.63761 R3 2.64212 -0.00004 0.00001 -0.00007 -0.00007 2.64205 R4 2.88115 0.00010 0.00005 0.00025 0.00031 2.88145 R5 3.84416 0.00002 -0.00027 0.00175 0.00148 3.84564 R6 2.05562 -0.00002 0.00002 -0.00014 -0.00013 2.05549 R7 2.88595 0.00000 -0.00003 0.00015 0.00012 2.88607 R8 2.07217 0.00014 -0.00005 0.00032 0.00028 2.07245 R9 2.06448 -0.00008 0.00000 -0.00028 -0.00028 2.06421 R10 2.06352 -0.00005 -0.00000 -0.00015 -0.00015 2.06337 R11 2.06133 0.00002 0.00003 0.00001 0.00004 2.06137 R12 2.06634 -0.00005 -0.00002 -0.00010 -0.00012 2.06622 R13 2.62894 0.00001 -0.00001 -0.00001 -0.00002 2.62892 R14 2.04953 -0.00001 0.00000 -0.00004 -0.00004 2.04949 R15 2.62604 -0.00003 0.00001 -0.00007 -0.00006 2.62598 R16 2.04756 -0.00001 -0.00000 -0.00002 -0.00002 2.04754 R17 2.63219 0.00002 -0.00001 0.00002 0.00002 2.63220 R18 2.04733 0.00001 -0.00000 0.00004 0.00004 2.04737 R19 2.62307 -0.00000 0.00000 -0.00000 0.00000 2.62307 R20 2.04770 -0.00001 0.00000 -0.00004 -0.00004 2.04765 R21 2.04693 0.00001 0.00000 -0.00001 -0.00001 2.04692 A1 2.08479 -0.00005 0.00007 -0.00025 -0.00018 2.08461 A2 2.12743 0.00002 -0.00008 0.00022 0.00013 2.12757 A3 2.07063 0.00003 0.00001 0.00006 0.00007 2.07070 A4 2.01833 -0.00006 0.00021 0.00019 0.00039 2.01872 A5 1.91042 -0.00037 -0.00148 -0.00074 -0.00222 1.90821 A6 1.91261 0.00035 0.00166 0.00006 0.00171 1.91432 A7 1.91397 0.00003 -0.00036 -0.00013 -0.00050 1.91348 A8 1.92251 0.00004 -0.00002 0.00089 0.00085 1.92336 A9 1.76965 0.00001 -0.00002 -0.00035 -0.00036 1.76929 A10 1.99933 -0.00013 -0.00047 -0.00054 -0.00102 1.99831 A11 1.85019 -0.00002 0.00017 0.00026 0.00043 1.85061 A12 1.91710 0.00018 0.00025 0.00078 0.00100 1.91809 A13 1.90648 0.00038 0.00187 -0.00053 0.00135 1.90782 A14 1.92878 -0.00036 -0.00165 -0.00020 -0.00185 1.92693 A15 1.85485 -0.00001 0.00001 0.00030 0.00032 1.85517 A16 1.92805 -0.00008 0.00014 -0.00050 -0.00036 1.92769 A17 1.94509 0.00002 0.00003 -0.00033 -0.00030 1.94479 A18 1.93891 0.00000 -0.00013 0.00036 0.00023 1.93914 A19 1.88548 0.00003 -0.00008 0.00029 0.00022 1.88570 A20 1.87936 0.00004 -0.00000 0.00026 0.00026 1.87962 A21 1.88461 -0.00002 0.00004 -0.00006 -0.00001 1.88460 A22 2.10921 -0.00001 -0.00002 0.00002 0.00000 2.10922 A23 2.08500 0.00002 0.00000 0.00008 0.00008 2.08508 A24 2.08897 -0.00001 0.00002 -0.00010 -0.00008 2.08889 A25 2.09470 -0.00003 0.00002 -0.00013 -0.00011 2.09458 A26 2.09095 -0.00001 0.00000 -0.00007 -0.00007 2.09088 A27 2.09754 0.00004 -0.00002 0.00020 0.00018 2.09772 A28 2.08771 0.00004 0.00000 0.00014 0.00014 2.08785 A29 2.09812 -0.00000 -0.00001 0.00002 0.00001 2.09813 A30 2.09734 -0.00003 0.00001 -0.00016 -0.00015 2.09720 A31 2.09912 -0.00001 -0.00002 -0.00001 -0.00003 2.09909 A32 2.09475 -0.00003 0.00002 -0.00020 -0.00018 2.09456 A33 2.08931 0.00004 0.00000 0.00021 0.00021 2.08952 A34 2.10498 -0.00002 0.00001 -0.00008 -0.00007 2.10491 A35 2.09205 -0.00002 -0.00001 -0.00008 -0.00009 2.09196 A36 2.08601 0.00004 0.00001 0.00016 0.00017 2.08618 D1 2.24405 0.00022 0.00194 0.00619 0.00813 2.25218 D2 -1.86737 -0.00009 0.00037 0.00556 0.00593 -1.86143 D3 0.05895 -0.00009 0.00047 0.00480 0.00525 0.06420 D4 -0.86941 0.00021 0.00197 0.00504 0.00701 -0.86240 D5 1.30236 -0.00010 0.00040 0.00440 0.00481 1.30717 D6 -3.05451 -0.00010 0.00050 0.00364 0.00413 -3.05038 D7 -3.10659 0.00000 0.00003 -0.00085 -0.00082 -3.10741 D8 0.03682 -0.00002 0.00005 -0.00142 -0.00136 0.03546 D9 0.00778 0.00001 -0.00001 0.00027 0.00027 0.00805 D10 -3.13199 -0.00000 0.00002 -0.00030 -0.00028 -3.13227 D11 3.10778 0.00000 -0.00004 0.00089 0.00086 3.10863 D12 -0.05230 0.00001 0.00008 0.00127 0.00134 -0.05095 D13 -0.00590 -0.00001 -0.00001 -0.00025 -0.00025 -0.00615 D14 3.11721 -0.00000 0.00011 0.00012 0.00023 3.11744 D15 -2.93216 -0.00079 0.00000 0.00000 0.00000 -2.93216 D16 -0.82869 -0.00042 0.00218 -0.00081 0.00137 -0.82732 D17 1.16838 -0.00036 0.00240 0.00004 0.00245 1.17082 D18 1.18110 -0.00027 0.00214 0.00096 0.00309 1.18419 D19 -2.99862 0.00010 0.00432 0.00014 0.00446 -2.99415 D20 -1.00155 0.00016 0.00454 0.00100 0.00554 -0.99601 D21 -0.75216 -0.00033 0.00237 0.00097 0.00334 -0.74882 D22 1.35130 0.00005 0.00455 0.00016 0.00471 1.35601 D23 -2.93482 0.00011 0.00477 0.00102 0.00579 -2.92903 D24 3.08031 0.00011 0.00176 0.00356 0.00531 3.08562 D25 -1.10665 0.00011 0.00177 0.00338 0.00514 -1.10151 D26 0.99581 0.00011 0.00175 0.00333 0.00507 1.00089 D27 1.00829 -0.00004 0.00052 0.00396 0.00447 1.01277 D28 3.10452 -0.00004 0.00053 0.00378 0.00430 3.10882 D29 -1.07620 -0.00004 0.00052 0.00373 0.00424 -1.07197 D30 -1.02639 -0.00004 0.00031 0.00403 0.00436 -1.02203 D31 1.06984 -0.00004 0.00033 0.00385 0.00419 1.07402 D32 -3.11088 -0.00004 0.00031 0.00380 0.00412 -3.10676 D33 -0.00445 -0.00000 -0.00000 -0.00007 -0.00007 -0.00452 D34 3.13965 -0.00000 -0.00003 -0.00000 -0.00003 3.13962 D35 3.13532 0.00001 -0.00003 0.00050 0.00047 3.13579 D36 -0.00377 0.00002 -0.00005 0.00057 0.00051 -0.00325 D37 -0.00089 -0.00001 0.00002 -0.00016 -0.00014 -0.00103 D38 -3.13837 -0.00001 0.00000 -0.00038 -0.00037 -3.13874 D39 3.13819 -0.00001 0.00004 -0.00023 -0.00018 3.13800 D40 0.00071 -0.00001 0.00003 -0.00044 -0.00042 0.00030 D41 0.00275 0.00001 -0.00003 0.00018 0.00015 0.00290 D42 -3.13446 -0.00001 -0.00002 -0.00031 -0.00033 -3.13479 D43 3.14023 0.00001 -0.00001 0.00040 0.00039 3.14061 D44 0.00302 -0.00000 -0.00001 -0.00009 -0.00010 0.00292 D45 0.00070 0.00000 0.00002 0.00002 0.00005 0.00075 D46 -3.12247 -0.00001 -0.00009 -0.00034 -0.00044 -3.12291 D47 3.13792 0.00001 0.00002 0.00051 0.00053 3.13845 D48 0.01475 0.00000 -0.00010 0.00015 0.00005 0.01479 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.018324 0.001800 NO RMS Displacement 0.005147 0.001200 NO Predicted change in Energy=-2.060039D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.157764 0.106841 -0.379257 2 6 0 0.571684 0.492089 1.009228 3 6 0 2.005757 0.142602 1.391726 4 6 0 2.314652 0.277711 2.881289 5 1 0 3.337938 -0.041498 3.089159 6 1 0 2.207523 1.309563 3.218513 7 1 0 1.644251 -0.344491 3.480404 8 6 0 -1.018814 -0.620041 -0.567560 9 6 0 -1.409710 -1.027762 -1.838898 10 6 0 -0.628226 -0.707538 -2.942416 11 6 0 0.544565 0.023166 -2.766880 12 6 0 0.933868 0.427069 -1.497220 13 1 0 1.838970 1.009728 -1.376441 14 1 0 1.155374 0.281728 -3.623726 15 1 0 -0.930892 -1.021114 -3.934317 16 1 0 -2.325472 -1.592916 -1.965285 17 1 0 -1.635523 -0.868212 0.289364 18 1 0 2.156270 -0.898967 1.083158 19 1 0 2.704106 0.740857 0.802162 20 35 0 0.258917 2.485038 1.276914 21 1 0 -0.123443 0.067176 1.729910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499212 0.000000 3 C 2.559831 1.524799 0.000000 4 C 3.913121 2.566809 1.527242 0.000000 5 H 4.708016 3.501855 2.165613 1.091888 0.000000 6 H 4.311844 2.867957 2.177076 1.090832 1.766334 7 H 4.160568 2.820812 2.174976 1.093394 1.764498 8 C 1.395762 2.500555 3.683538 4.879806 5.717306 9 C 2.423809 3.787834 4.844801 6.152665 6.913655 10 C 2.801924 4.300509 5.142508 6.598999 7.249411 11 C 2.420198 3.805209 4.409462 5.924510 6.488475 12 C 1.398114 2.533315 3.094491 4.593496 5.199421 13 H 2.153145 2.750524 2.905594 4.346307 4.826341 14 H 3.398881 4.674314 5.088936 6.607508 7.066179 15 H 3.885345 5.383879 6.192324 7.659829 8.277184 16 H 3.401635 4.646341 5.748138 6.965577 7.747807 17 H 2.147944 2.690796 3.936479 4.861594 5.766942 18 H 2.672888 2.109838 1.096692 2.154745 2.481054 19 H 2.877774 2.156847 1.092331 2.165398 2.498835 20 Br 2.899820 2.035024 2.924318 3.416483 4.375841 21 H 2.128200 1.087719 2.157208 2.704497 3.720286 6 7 8 9 10 6 H 0.000000 7 H 1.766849 0.000000 8 C 5.335445 4.853232 0.000000 9 C 6.642655 6.171590 1.391164 0.000000 10 C 7.075819 6.822652 2.408351 1.389608 0.000000 11 C 6.343909 6.353979 2.773963 2.405158 1.392903 12 C 4.963782 5.086914 2.402846 2.779502 2.411652 13 H 4.619452 5.045867 3.387825 3.862531 3.389444 14 H 6.998550 7.148414 3.857516 3.388219 2.150363 15 H 8.151361 7.878279 3.391701 2.149439 1.083422 16 H 7.472897 6.853670 2.146503 1.083510 2.149262 17 H 5.300153 4.605860 1.084546 2.146148 3.388933 18 H 3.072453 2.513244 3.589405 4.612073 4.898501 19 H 2.531556 3.078028 4.193843 5.198720 5.217677 20 Br 2.991424 3.844575 3.830952 4.983208 5.364915 21 H 3.031974 2.521596 2.559751 3.948387 4.762942 11 12 13 14 15 11 C 0.000000 12 C 1.388068 0.000000 13 H 2.140586 1.083184 0.000000 14 H 1.083572 2.142947 2.459182 0.000000 15 H 2.151837 3.393230 4.282427 2.479187 0.000000 16 H 3.389895 3.862994 4.946015 4.287308 2.479697 17 H 3.858493 3.386947 4.286452 4.942039 4.284783 18 H 4.274426 3.148172 3.129445 4.954856 5.892414 19 H 4.232820 2.918795 2.359463 4.711460 6.225109 20 Br 4.742855 3.519462 3.422484 5.447429 6.392626 21 H 4.546349 3.414937 3.793268 5.508432 5.824072 16 17 18 19 20 16 H 0.000000 17 H 2.466712 0.000000 18 H 5.464484 3.874113 0.000000 19 H 6.196928 4.656656 1.751601 0.000000 20 Br 5.815550 3.975983 3.884453 3.040807 0.000000 21 H 4.610781 2.288342 2.559065 3.051163 2.489469 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5816783 0.5486907 0.4831306 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 742.2321083939 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.14D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.002119 -0.002997 -0.000954 Rot= 1.000000 -0.000132 0.000066 -0.000439 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83695232 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000241709 0.000658246 -0.000229362 2 6 -0.000278033 -0.000662981 0.000284454 3 6 -0.000150644 -0.000584631 -0.000001835 4 6 0.000186735 0.000610973 -0.000068361 5 1 0.000005366 0.000006233 -0.000001785 6 1 -0.000001095 0.000005049 -0.000000121 7 1 0.000001659 0.000008958 -0.000001750 8 6 -0.000017824 0.000003607 0.000005860 9 6 -0.000000374 -0.000017600 -0.000016320 10 6 -0.000007260 -0.000000607 0.000013206 11 6 0.000007011 0.000012406 0.000008740 12 6 0.000000212 -0.000017822 -0.000003076 13 1 -0.000000136 0.000005242 0.000004352 14 1 -0.000004728 -0.000004158 -0.000004374 15 1 0.000007209 0.000003823 -0.000005369 16 1 -0.000004061 0.000008272 0.000003278 17 1 0.000004423 -0.000006596 0.000000163 18 1 -0.000008625 -0.000027663 0.000005776 19 1 -0.000010980 -0.000000094 0.000010384 20 35 0.000012191 0.000004327 0.000003616 21 1 0.000017245 -0.000004982 -0.000007476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000662981 RMS 0.000174728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000624478 RMS 0.000103361 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 33 out of 61 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= -2.18D-06 DEPred=-2.06D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-02 DXNew= 1.3931D+00 7.1659D-02 Trust test= 1.06D+00 RLast= 2.39D-02 DXMaxT set to 8.28D-01 ITU= 1 1 0 Eigenvalues --- 0.00188 0.00235 0.01433 0.01664 0.02041 Eigenvalues --- 0.02148 0.02194 0.02247 0.02293 0.02543 Eigenvalues --- 0.02705 0.02857 0.03313 0.04328 0.05241 Eigenvalues --- 0.05492 0.05866 0.07994 0.09651 0.11421 Eigenvalues --- 0.12183 0.12945 0.14332 0.14887 0.15324 Eigenvalues --- 0.15867 0.15894 0.16008 0.16531 0.18321 Eigenvalues --- 0.20977 0.21777 0.22201 0.22230 0.22917 Eigenvalues --- 0.23776 0.28539 0.30736 0.31763 0.33272 Eigenvalues --- 0.33849 0.34629 0.34703 0.34821 0.35106 Eigenvalues --- 0.35283 0.35459 0.35575 0.35596 0.35643 Eigenvalues --- 0.36046 0.42578 0.42739 0.46287 0.47320 Eigenvalues --- 0.484301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.09221259D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18152 -0.18152 Iteration 1 RMS(Cart)= 0.00150580 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83310 -0.00002 -0.00010 0.00001 -0.00010 2.83300 R2 2.63761 0.00002 0.00002 0.00003 0.00005 2.63766 R3 2.64205 -0.00001 -0.00001 0.00000 -0.00001 2.64204 R4 2.88145 -0.00000 0.00006 -0.00005 0.00000 2.88146 R5 3.84564 0.00000 0.00027 -0.00001 0.00026 3.84590 R6 2.05549 -0.00001 -0.00002 -0.00002 -0.00005 2.05545 R7 2.88607 0.00002 0.00002 0.00007 0.00010 2.88616 R8 2.07245 0.00002 0.00005 0.00000 0.00005 2.07250 R9 2.06421 -0.00001 -0.00005 -0.00000 -0.00005 2.06415 R10 2.06337 0.00000 -0.00003 0.00003 -0.00000 2.06337 R11 2.06137 0.00001 0.00001 0.00001 0.00002 2.06139 R12 2.06622 -0.00001 -0.00002 -0.00000 -0.00002 2.06619 R13 2.62892 0.00001 -0.00000 -0.00000 -0.00000 2.62891 R14 2.04949 -0.00000 -0.00001 0.00000 -0.00000 2.04949 R15 2.62598 -0.00000 -0.00001 0.00002 0.00001 2.62599 R16 2.04754 -0.00000 -0.00000 0.00000 -0.00000 2.04753 R17 2.63220 0.00000 0.00000 -0.00002 -0.00001 2.63219 R18 2.04737 0.00000 0.00001 -0.00000 0.00001 2.04738 R19 2.62307 -0.00001 0.00000 -0.00000 -0.00000 2.62307 R20 2.04765 -0.00000 -0.00001 0.00001 -0.00000 2.04765 R21 2.04692 0.00000 -0.00000 -0.00000 -0.00000 2.04692 A1 2.08461 -0.00001 -0.00003 -0.00000 -0.00003 2.08458 A2 2.12757 0.00000 0.00002 0.00001 0.00003 2.12760 A3 2.07070 0.00000 0.00001 -0.00001 0.00000 2.07070 A4 2.01872 0.00000 0.00007 0.00017 0.00024 2.01895 A5 1.90821 -0.00022 -0.00040 0.00024 -0.00016 1.90805 A6 1.91432 0.00023 0.00031 -0.00021 0.00010 1.91442 A7 1.91348 -0.00005 -0.00009 -0.00012 -0.00021 1.91327 A8 1.92336 0.00002 0.00015 -0.00017 -0.00002 1.92334 A9 1.76929 0.00001 -0.00006 0.00008 0.00002 1.76931 A10 1.99831 0.00001 -0.00019 0.00018 -0.00000 1.99831 A11 1.85061 -0.00001 0.00008 -0.00009 -0.00001 1.85060 A12 1.91809 0.00001 0.00018 -0.00010 0.00008 1.91818 A13 1.90782 0.00024 0.00024 -0.00030 -0.00006 1.90776 A14 1.92693 -0.00024 -0.00034 0.00022 -0.00012 1.92682 A15 1.85517 0.00001 0.00006 0.00007 0.00012 1.85529 A16 1.92769 0.00000 -0.00007 0.00006 -0.00001 1.92769 A17 1.94479 -0.00001 -0.00005 -0.00005 -0.00010 1.94469 A18 1.93914 0.00001 0.00004 0.00001 0.00005 1.93919 A19 1.88570 -0.00000 0.00004 -0.00006 -0.00002 1.88568 A20 1.87962 0.00000 0.00005 0.00004 0.00009 1.87971 A21 1.88460 -0.00000 -0.00000 -0.00001 -0.00001 1.88459 A22 2.10922 -0.00000 0.00000 0.00001 0.00001 2.10922 A23 2.08508 0.00000 0.00001 -0.00002 -0.00001 2.08507 A24 2.08889 0.00000 -0.00001 0.00002 0.00000 2.08890 A25 2.09458 -0.00001 -0.00002 -0.00001 -0.00003 2.09455 A26 2.09088 -0.00000 -0.00001 0.00001 -0.00000 2.09087 A27 2.09772 0.00001 0.00003 0.00000 0.00003 2.09775 A28 2.08785 0.00001 0.00002 0.00001 0.00003 2.08788 A29 2.09813 0.00001 0.00000 0.00002 0.00002 2.09816 A30 2.09720 -0.00001 -0.00003 -0.00003 -0.00005 2.09714 A31 2.09909 0.00000 -0.00000 0.00000 -0.00000 2.09909 A32 2.09456 -0.00001 -0.00003 -0.00002 -0.00005 2.09451 A33 2.08952 0.00001 0.00004 0.00001 0.00005 2.08957 A34 2.10491 -0.00000 -0.00001 0.00001 -0.00001 2.10490 A35 2.09196 -0.00000 -0.00002 0.00002 0.00000 2.09196 A36 2.08618 0.00001 0.00003 -0.00003 0.00001 2.08619 D1 2.25218 0.00016 0.00148 0.00113 0.00260 2.25478 D2 -1.86143 -0.00008 0.00108 0.00129 0.00237 -1.85906 D3 0.06420 -0.00007 0.00095 0.00140 0.00236 0.06656 D4 -0.86240 0.00016 0.00127 0.00126 0.00254 -0.85987 D5 1.30717 -0.00008 0.00087 0.00143 0.00230 1.30948 D6 -3.05038 -0.00006 0.00075 0.00154 0.00229 -3.04809 D7 -3.10741 0.00000 -0.00015 0.00002 -0.00013 -3.10754 D8 0.03546 0.00000 -0.00025 0.00004 -0.00021 0.03525 D9 0.00805 -0.00000 0.00005 -0.00011 -0.00007 0.00798 D10 -3.13227 -0.00000 -0.00005 -0.00009 -0.00014 -3.13241 D11 3.10863 -0.00000 0.00016 -0.00003 0.00013 3.10876 D12 -0.05095 -0.00000 0.00024 -0.00012 0.00012 -0.05083 D13 -0.00615 0.00000 -0.00005 0.00011 0.00006 -0.00609 D14 3.11744 0.00000 0.00004 0.00001 0.00006 3.11750 D15 -2.93216 -0.00062 0.00000 0.00000 0.00000 -2.93216 D16 -0.82732 -0.00033 0.00025 -0.00033 -0.00008 -0.82740 D17 1.17082 -0.00032 0.00044 -0.00035 0.00009 1.17092 D18 1.18419 -0.00029 0.00056 -0.00035 0.00021 1.18440 D19 -2.99415 0.00001 0.00081 -0.00069 0.00012 -2.99403 D20 -0.99601 0.00002 0.00101 -0.00071 0.00030 -0.99571 D21 -0.74882 -0.00029 0.00061 -0.00030 0.00031 -0.74851 D22 1.35601 0.00001 0.00085 -0.00063 0.00023 1.35624 D23 -2.92903 0.00002 0.00105 -0.00065 0.00040 -2.92863 D24 3.08562 0.00012 0.00096 -0.00072 0.00024 3.08586 D25 -1.10151 0.00011 0.00093 -0.00078 0.00015 -1.10137 D26 1.00089 0.00011 0.00092 -0.00082 0.00010 1.00099 D27 1.01277 -0.00005 0.00081 -0.00051 0.00030 1.01307 D28 3.10882 -0.00005 0.00078 -0.00057 0.00021 3.10903 D29 -1.07197 -0.00005 0.00077 -0.00061 0.00016 -1.07181 D30 -1.02203 -0.00006 0.00079 -0.00054 0.00025 -1.02178 D31 1.07402 -0.00006 0.00076 -0.00060 0.00016 1.07418 D32 -3.10676 -0.00007 0.00075 -0.00064 0.00011 -3.10665 D33 -0.00452 0.00000 -0.00001 0.00005 0.00003 -0.00449 D34 3.13962 0.00000 -0.00001 0.00013 0.00012 3.13974 D35 3.13579 0.00000 0.00009 0.00002 0.00011 3.13590 D36 -0.00325 0.00001 0.00009 0.00010 0.00020 -0.00306 D37 -0.00103 0.00000 -0.00003 0.00003 0.00001 -0.00102 D38 -3.13874 -0.00000 -0.00007 0.00004 -0.00003 -3.13877 D39 3.13800 -0.00000 -0.00003 -0.00005 -0.00008 3.13792 D40 0.00030 -0.00000 -0.00008 -0.00004 -0.00012 0.00018 D41 0.00290 -0.00000 0.00003 -0.00004 -0.00001 0.00289 D42 -3.13479 -0.00000 -0.00006 -0.00001 -0.00007 -3.13487 D43 3.14061 0.00000 0.00007 -0.00005 0.00002 3.14064 D44 0.00292 -0.00000 -0.00002 -0.00002 -0.00004 0.00288 D45 0.00075 -0.00000 0.00001 -0.00003 -0.00002 0.00073 D46 -3.12291 0.00000 -0.00008 0.00006 -0.00002 -3.12293 D47 3.13845 0.00000 0.00010 -0.00006 0.00004 3.13849 D48 0.01479 0.00000 0.00001 0.00003 0.00004 0.01484 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004663 0.001800 NO RMS Displacement 0.001506 0.001200 NO Predicted change in Energy=-5.289049D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.157740 0.106240 -0.379167 2 6 0 0.571562 0.491115 1.009395 3 6 0 2.006168 0.143437 1.391549 4 6 0 2.315022 0.278118 2.881210 5 1 0 3.338860 -0.039531 3.088754 6 1 0 2.206288 1.309635 3.218978 7 1 0 1.645661 -0.345434 3.480061 8 6 0 -1.019583 -0.619403 -0.567804 9 6 0 -1.410586 -1.026671 -1.839251 10 6 0 -0.628430 -0.707258 -2.942534 11 6 0 0.545109 0.022152 -2.766674 12 6 0 0.934512 0.425611 -1.496903 13 1 0 1.840227 1.007260 -1.375865 14 1 0 1.156427 0.279979 -3.623378 15 1 0 -0.931116 -1.020485 -3.934543 16 1 0 -2.326972 -1.590753 -1.965898 17 1 0 -1.636733 -0.867004 0.288966 18 1 0 2.158090 -0.897793 1.082424 19 1 0 2.703660 0.743039 0.802390 20 35 0 0.256496 2.483711 1.278055 21 1 0 -0.122843 0.065063 1.730063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499161 0.000000 3 C 2.559982 1.524801 0.000000 4 C 3.913244 2.566850 1.527292 0.000000 5 H 4.708211 3.501894 2.165653 1.091887 0.000000 6 H 4.311770 2.867850 2.177054 1.090842 1.766331 7 H 4.160717 2.820939 2.175050 1.093382 1.764545 8 C 1.395790 2.500509 3.684583 4.880659 5.718627 9 C 2.423835 3.787792 4.845764 6.153486 6.914978 10 C 2.801908 4.300444 5.142865 6.599309 7.249944 11 C 2.420189 3.805170 4.409107 5.924248 6.488057 12 C 1.398109 2.533289 3.093739 4.592977 5.198605 13 H 2.153139 2.750524 2.903843 4.345086 4.824365 14 H 3.398892 4.674316 5.088241 6.606967 7.065254 15 H 3.885333 5.383818 6.192706 7.660175 8.277782 16 H 3.401659 4.646292 5.749431 6.966724 7.749674 17 H 2.147961 2.690737 3.937944 4.862860 5.768886 18 H 2.673150 2.109851 1.096721 2.154769 2.481168 19 H 2.878073 2.156887 1.092303 2.165337 2.498670 20 Br 2.899743 2.035161 2.924229 3.416471 4.375653 21 H 2.128209 1.087695 2.157179 2.704389 3.720264 6 7 8 9 10 6 H 0.000000 7 H 1.766839 0.000000 8 C 5.335461 4.854255 0.000000 9 C 6.642724 6.172504 1.391161 0.000000 10 C 7.075854 6.822912 2.408333 1.389614 0.000000 11 C 6.343907 6.353584 2.773966 2.405179 1.392896 12 C 4.963713 5.086297 2.402867 2.779535 2.411645 13 H 4.619308 5.044567 3.387848 3.862563 3.389439 14 H 6.998588 7.147681 3.857518 3.388215 2.150325 15 H 8.151418 7.878567 3.391700 2.149460 1.083426 16 H 7.472993 6.855005 2.146498 1.083508 2.149285 17 H 5.300144 4.607519 1.084544 2.146147 3.388922 18 H 3.072446 2.513235 3.591428 4.613918 4.899110 19 H 2.531463 3.077995 4.194785 5.199727 5.218299 20 Br 2.991207 3.844823 3.829476 4.981922 5.364583 21 H 3.031613 2.521628 2.559849 3.948439 4.762905 11 12 13 14 15 11 C 0.000000 12 C 1.388068 0.000000 13 H 2.140589 1.083183 0.000000 14 H 1.083571 2.142977 2.459235 0.000000 15 H 2.151801 3.393206 4.282397 2.479085 0.000000 16 H 3.389919 3.863024 4.946045 4.287300 2.479755 17 H 3.858493 3.386958 4.286465 4.942039 4.284797 18 H 4.273588 3.146660 3.126251 4.953286 5.893064 19 H 4.232876 2.918458 2.357992 4.711240 6.225765 20 Br 4.743670 3.520777 3.425113 5.448886 6.392260 21 H 4.546278 3.414866 3.793174 5.508362 5.824043 16 17 18 19 20 16 H 0.000000 17 H 2.466709 0.000000 18 H 5.467013 3.877010 0.000000 19 H 6.198166 4.657773 1.751683 0.000000 20 Br 5.813672 3.973651 3.884443 3.040527 0.000000 21 H 4.610860 2.288530 2.559137 3.051122 2.489592 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5816166 0.5487198 0.4831420 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 742.2300014419 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.14D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.000734 -0.001223 0.000238 Rot= 1.000000 -0.000158 -0.000001 -0.000272 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83695239 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225424 0.000628477 -0.000229403 2 6 -0.000236842 -0.000623652 0.000295107 3 6 -0.000159357 -0.000627355 0.000023356 4 6 0.000177307 0.000634738 -0.000093010 5 1 0.000001374 0.000000984 -0.000000912 6 1 0.000001345 -0.000000489 0.000002657 7 1 0.000001000 0.000001301 -0.000000993 8 6 -0.000005806 -0.000000719 -0.000004064 9 6 0.000002089 -0.000003493 -0.000004327 10 6 -0.000008228 -0.000001930 0.000003118 11 6 0.000003873 0.000005477 0.000005425 12 6 -0.000002140 -0.000002782 -0.000000117 13 1 -0.000000171 0.000001692 -0.000000037 14 1 -0.000001563 -0.000000424 -0.000001595 15 1 0.000004139 0.000003171 -0.000002265 16 1 -0.000000969 0.000002432 0.000001477 17 1 0.000002368 -0.000002126 0.000000876 18 1 -0.000003284 -0.000009492 0.000004687 19 1 -0.000005090 0.000001420 -0.000001511 20 35 0.000003851 -0.000002649 0.000003876 21 1 0.000000680 -0.000004579 -0.000002344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634738 RMS 0.000173370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000619117 RMS 0.000102242 Search for a local minimum. Step number 4 out of a maximum of 115 on scan point 33 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.66D-08 DEPred=-5.29D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 6.02D-03 DXMaxT set to 8.28D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00153 0.00239 0.01463 0.01653 0.02041 Eigenvalues --- 0.02111 0.02194 0.02240 0.02289 0.02546 Eigenvalues --- 0.02708 0.02857 0.03308 0.04269 0.05240 Eigenvalues --- 0.05501 0.05702 0.07989 0.09704 0.11344 Eigenvalues --- 0.12294 0.12823 0.14391 0.14700 0.15281 Eigenvalues --- 0.15811 0.15892 0.16000 0.16546 0.18035 Eigenvalues --- 0.21018 0.21841 0.22179 0.22251 0.22919 Eigenvalues --- 0.23783 0.28498 0.30920 0.31734 0.32853 Eigenvalues --- 0.33879 0.34638 0.34720 0.34856 0.35165 Eigenvalues --- 0.35267 0.35462 0.35575 0.35597 0.35646 Eigenvalues --- 0.36046 0.42555 0.42745 0.46241 0.47306 Eigenvalues --- 0.483541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.59725359D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.47923 -0.51478 0.03555 Iteration 1 RMS(Cart)= 0.00055945 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83300 -0.00001 -0.00003 -0.00001 -0.00004 2.83297 R2 2.63766 0.00001 0.00002 0.00000 0.00002 2.63768 R3 2.64204 -0.00000 -0.00000 -0.00000 -0.00000 2.64204 R4 2.88146 -0.00001 -0.00001 -0.00001 -0.00002 2.88144 R5 3.84590 -0.00000 0.00007 -0.00003 0.00004 3.84594 R6 2.05545 -0.00000 -0.00002 0.00001 -0.00000 2.05544 R7 2.88616 0.00000 0.00004 -0.00002 0.00002 2.88618 R8 2.07250 0.00001 0.00002 0.00001 0.00003 2.07253 R9 2.06415 -0.00000 -0.00002 -0.00000 -0.00002 2.06414 R10 2.06337 0.00000 0.00001 -0.00001 -0.00000 2.06337 R11 2.06139 0.00000 0.00001 -0.00000 0.00001 2.06140 R12 2.06619 -0.00000 -0.00001 -0.00000 -0.00001 2.06618 R13 2.62891 0.00000 -0.00000 -0.00001 -0.00001 2.62891 R14 2.04949 -0.00000 -0.00000 0.00000 -0.00000 2.04949 R15 2.62599 -0.00000 0.00001 -0.00001 -0.00000 2.62599 R16 2.04753 -0.00000 -0.00000 -0.00000 -0.00000 2.04753 R17 2.63219 0.00000 -0.00001 0.00001 0.00000 2.63219 R18 2.04738 0.00000 0.00000 -0.00000 0.00000 2.04738 R19 2.62307 -0.00000 -0.00000 -0.00000 -0.00000 2.62306 R20 2.04765 0.00000 0.00000 -0.00000 0.00000 2.04765 R21 2.04692 0.00000 -0.00000 -0.00000 -0.00000 2.04692 A1 2.08458 -0.00000 -0.00001 -0.00001 -0.00002 2.08456 A2 2.12760 0.00000 0.00001 0.00002 0.00004 2.12764 A3 2.07070 -0.00000 -0.00000 -0.00001 -0.00002 2.07068 A4 2.01895 -0.00000 0.00010 -0.00005 0.00005 2.01900 A5 1.90805 -0.00022 0.00000 -0.00001 -0.00001 1.90804 A6 1.91442 0.00023 -0.00001 0.00000 -0.00001 1.91441 A7 1.91327 -0.00003 -0.00008 0.00001 -0.00007 1.91320 A8 1.92334 0.00002 -0.00004 0.00006 0.00002 1.92336 A9 1.76931 0.00000 0.00002 -0.00000 0.00002 1.76932 A10 1.99831 -0.00000 0.00003 -0.00005 -0.00001 1.99829 A11 1.85060 -0.00000 -0.00002 -0.00000 -0.00002 1.85058 A12 1.91818 0.00001 0.00000 0.00002 0.00002 1.91820 A13 1.90776 0.00024 -0.00008 -0.00001 -0.00009 1.90767 A14 1.92682 -0.00023 0.00001 0.00003 0.00004 1.92685 A15 1.85529 0.00000 0.00005 0.00002 0.00007 1.85537 A16 1.92769 -0.00000 0.00001 -0.00002 -0.00001 1.92767 A17 1.94469 0.00000 -0.00004 0.00006 0.00002 1.94471 A18 1.93919 0.00000 0.00002 -0.00002 0.00000 1.93919 A19 1.88568 -0.00000 -0.00002 -0.00000 -0.00002 1.88566 A20 1.87971 0.00000 0.00003 -0.00001 0.00002 1.87973 A21 1.88459 -0.00000 -0.00001 -0.00001 -0.00001 1.88457 A22 2.10922 0.00000 0.00000 0.00002 0.00002 2.10924 A23 2.08507 -0.00000 -0.00001 -0.00002 -0.00003 2.08504 A24 2.08890 0.00000 0.00001 -0.00000 0.00000 2.08890 A25 2.09455 -0.00000 -0.00001 -0.00000 -0.00001 2.09454 A26 2.09087 -0.00000 0.00000 -0.00001 -0.00001 2.09086 A27 2.09775 0.00000 0.00001 0.00002 0.00002 2.09778 A28 2.08788 0.00000 0.00001 -0.00001 0.00000 2.08788 A29 2.09816 0.00000 0.00001 0.00003 0.00004 2.09819 A30 2.09714 -0.00001 -0.00002 -0.00002 -0.00004 2.09711 A31 2.09909 0.00000 0.00000 0.00001 0.00001 2.09910 A32 2.09451 -0.00000 -0.00002 -0.00001 -0.00003 2.09448 A33 2.08957 0.00000 0.00002 0.00000 0.00002 2.08959 A34 2.10490 -0.00000 -0.00000 -0.00000 -0.00000 2.10490 A35 2.09196 0.00000 0.00000 0.00001 0.00002 2.09198 A36 2.08619 0.00000 -0.00000 -0.00001 -0.00001 2.08617 D1 2.25478 0.00015 0.00096 0.00004 0.00100 2.25578 D2 -1.85906 -0.00008 0.00092 0.00001 0.00094 -1.85813 D3 0.06656 -0.00007 0.00094 0.00000 0.00095 0.06750 D4 -0.85987 0.00015 0.00097 0.00000 0.00097 -0.85890 D5 1.30948 -0.00007 0.00093 -0.00003 0.00091 1.31038 D6 -3.04809 -0.00007 0.00095 -0.00003 0.00092 -3.04717 D7 -3.10754 0.00000 -0.00003 -0.00001 -0.00005 -3.10759 D8 0.03525 0.00000 -0.00005 -0.00003 -0.00008 0.03517 D9 0.00798 -0.00000 -0.00004 0.00002 -0.00002 0.00797 D10 -3.13241 -0.00000 -0.00006 0.00001 -0.00005 -3.13246 D11 3.10876 -0.00000 0.00003 -0.00001 0.00002 3.10877 D12 -0.05083 -0.00000 0.00001 0.00006 0.00007 -0.05077 D13 -0.00609 -0.00000 0.00004 -0.00005 -0.00001 -0.00611 D14 3.11750 0.00000 0.00002 0.00002 0.00004 3.11754 D15 -2.93216 -0.00062 0.00000 0.00000 0.00000 -2.93215 D16 -0.82740 -0.00032 -0.00009 -0.00005 -0.00014 -0.82754 D17 1.17092 -0.00032 -0.00004 -0.00001 -0.00005 1.17086 D18 1.18440 -0.00029 -0.00001 0.00004 0.00003 1.18443 D19 -2.99403 0.00001 -0.00010 -0.00001 -0.00011 -2.99414 D20 -0.99571 0.00001 -0.00005 0.00003 -0.00002 -0.99573 D21 -0.74851 -0.00029 0.00003 0.00001 0.00004 -0.74847 D22 1.35624 0.00001 -0.00006 -0.00004 -0.00010 1.35614 D23 -2.92863 0.00001 -0.00001 -0.00000 -0.00002 -2.92864 D24 3.08586 0.00011 -0.00007 -0.00005 -0.00012 3.08574 D25 -1.10137 0.00011 -0.00011 -0.00003 -0.00014 -1.10151 D26 1.00099 0.00011 -0.00013 -0.00001 -0.00014 1.00084 D27 1.01307 -0.00005 -0.00001 -0.00001 -0.00002 1.01305 D28 3.10903 -0.00005 -0.00005 0.00001 -0.00004 3.10899 D29 -1.07181 -0.00005 -0.00007 0.00003 -0.00004 -1.07185 D30 -1.02178 -0.00006 -0.00003 -0.00004 -0.00008 -1.02185 D31 1.07418 -0.00006 -0.00007 -0.00002 -0.00009 1.07409 D32 -3.10665 -0.00006 -0.00009 -0.00000 -0.00010 -3.10675 D33 -0.00449 0.00000 0.00002 0.00001 0.00003 -0.00446 D34 3.13974 0.00000 0.00006 -0.00001 0.00005 3.13979 D35 3.13590 0.00000 0.00004 0.00003 0.00006 3.13596 D36 -0.00306 0.00000 0.00008 0.00001 0.00008 -0.00297 D37 -0.00102 0.00000 0.00001 -0.00001 -0.00000 -0.00103 D38 -3.13877 -0.00000 -0.00000 -0.00004 -0.00004 -3.13881 D39 3.13792 -0.00000 -0.00003 0.00000 -0.00003 3.13790 D40 0.00018 -0.00000 -0.00004 -0.00002 -0.00006 0.00012 D41 0.00289 -0.00000 -0.00001 -0.00001 -0.00003 0.00286 D42 -3.13487 -0.00000 -0.00002 -0.00004 -0.00006 -3.13493 D43 3.14064 -0.00000 -0.00000 0.00001 0.00001 3.14064 D44 0.00288 -0.00000 -0.00001 -0.00001 -0.00003 0.00286 D45 0.00073 0.00000 -0.00001 0.00005 0.00003 0.00076 D46 -3.12293 -0.00000 0.00001 -0.00002 -0.00002 -3.12294 D47 3.13849 0.00000 -0.00000 0.00007 0.00007 3.13856 D48 0.01484 0.00000 0.00002 -0.00000 0.00002 0.01485 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001884 0.001800 NO RMS Displacement 0.000559 0.001200 YES Predicted change in Energy=-6.251528D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.157738 0.106043 -0.379122 2 6 0 0.571497 0.490774 1.009478 3 6 0 2.006309 0.143795 1.391452 4 6 0 2.315166 0.278287 2.881139 5 1 0 3.339151 -0.038965 3.088561 6 1 0 2.206021 1.309683 3.219154 7 1 0 1.646088 -0.345665 3.479880 8 6 0 -1.019855 -0.619149 -0.567896 9 6 0 -1.410900 -1.026262 -1.839376 10 6 0 -0.628491 -0.707169 -2.942571 11 6 0 0.545327 0.021764 -2.766581 12 6 0 0.934750 0.425099 -1.496779 13 1 0 1.840700 1.006365 -1.375665 14 1 0 1.156852 0.279278 -3.623231 15 1 0 -0.931144 -1.020282 -3.934626 16 1 0 -2.327518 -1.589946 -1.966101 17 1 0 -1.637159 -0.866537 0.288824 18 1 0 2.158719 -0.897334 1.082178 19 1 0 2.703447 0.743870 0.802373 20 35 0 0.255500 2.483176 1.278640 21 1 0 -0.122638 0.064203 1.730097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499141 0.000000 3 C 2.559995 1.524790 0.000000 4 C 3.913243 2.566837 1.527301 0.000000 5 H 4.708210 3.501873 2.165651 1.091887 0.000000 6 H 4.311822 2.867917 2.177079 1.090845 1.766321 7 H 4.160664 2.820862 2.175055 1.093377 1.764556 8 C 1.395802 2.500488 3.684942 4.880943 5.719023 9 C 2.423857 3.787778 4.846092 6.153754 6.915367 10 C 2.801917 4.300434 5.142963 6.599382 7.250050 11 C 2.420183 3.805164 4.408923 5.924093 6.487821 12 C 1.398106 2.533296 3.093420 4.592741 5.198253 13 H 2.153147 2.750567 2.903170 4.344606 4.823628 14 H 3.398894 4.674330 5.087925 6.606703 7.064832 15 H 3.885341 5.383807 6.192803 7.660253 8.277895 16 H 3.401673 4.646263 5.749877 6.967105 7.750244 17 H 2.147957 2.690687 3.938454 4.863291 5.769494 18 H 2.673217 2.109835 1.096735 2.154721 2.481086 19 H 2.878088 2.156887 1.092294 2.165364 2.498721 20 Br 2.899740 2.035182 2.924169 3.416397 4.375605 21 H 2.128183 1.087693 2.157182 2.704371 3.720222 6 7 8 9 10 6 H 0.000000 7 H 1.766828 0.000000 8 C 5.335580 4.854538 0.000000 9 C 6.642852 6.172753 1.391157 0.000000 10 C 7.075945 6.822923 2.408318 1.389613 0.000000 11 C 6.343947 6.353342 2.773946 2.405180 1.392897 12 C 4.963732 5.085982 2.402864 2.779550 2.411653 13 H 4.619288 5.044025 3.387855 3.862578 3.389439 14 H 6.998623 7.147314 3.857498 3.388204 2.150308 15 H 8.151509 7.878587 3.391702 2.149482 1.083426 16 H 7.473132 6.855399 2.146487 1.083507 2.149298 17 H 5.300264 4.608021 1.084544 2.146146 3.388912 18 H 3.072430 2.513186 3.592139 4.614573 4.899317 19 H 2.531483 3.078009 4.195049 5.200005 5.218422 20 Br 2.991190 3.844677 3.828922 4.981472 5.364546 21 H 3.031693 2.521533 2.559832 3.948401 4.762848 11 12 13 14 15 11 C 0.000000 12 C 1.388066 0.000000 13 H 2.140578 1.083182 0.000000 14 H 1.083571 2.142987 2.459239 0.000000 15 H 2.151780 3.393197 4.282370 2.479022 0.000000 16 H 3.389929 3.863038 4.946058 4.287297 2.479812 17 H 3.858474 3.386948 4.286466 4.942020 4.284813 18 H 4.273256 3.146100 3.125092 4.952679 5.893275 19 H 4.232771 2.918219 2.357347 4.711027 6.225885 20 Br 4.744086 3.521365 3.426247 5.449582 6.392220 21 H 4.546216 3.414826 3.793168 5.508309 5.823991 16 17 18 19 20 16 H 0.000000 17 H 2.466699 0.000000 18 H 5.467910 3.878021 0.000000 19 H 6.198528 4.658111 1.751734 0.000000 20 Br 5.812972 3.972715 3.884416 3.040470 0.000000 21 H 4.610812 2.288519 2.559090 3.051127 2.489624 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5816346 0.5487222 0.4831421 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 742.2298529722 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.14D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.000280 -0.000484 0.000154 Rot= 1.000000 -0.000073 -0.000003 -0.000119 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83695239 A.U. after 7 cycles NFock= 7 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000213372 0.000621570 -0.000235827 2 6 -0.000227646 -0.000617856 0.000295809 3 6 -0.000167330 -0.000650918 0.000036071 4 6 0.000181140 0.000645823 -0.000096421 5 1 0.000001026 -0.000000766 0.000000141 6 1 0.000000597 -0.000001573 0.000000600 7 1 0.000000604 -0.000002119 -0.000000414 8 6 -0.000000473 -0.000000962 -0.000001353 9 6 0.000000804 0.000000203 -0.000000336 10 6 -0.000001352 0.000000583 -0.000000230 11 6 -0.000000103 0.000001681 0.000000143 12 6 -0.000000007 0.000000728 0.000002251 13 1 -0.000000535 0.000001319 -0.000000399 14 1 -0.000000666 0.000002259 -0.000000063 15 1 0.000000606 0.000002012 -0.000000693 16 1 0.000000178 -0.000000020 -0.000000134 17 1 0.000000545 -0.000000876 0.000000056 18 1 0.000000004 0.000000370 -0.000000371 19 1 -0.000000908 0.000001151 -0.000000538 20 35 -0.000000381 -0.000001066 0.000001607 21 1 0.000000527 -0.000001542 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650918 RMS 0.000174611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000622173 RMS 0.000102711 Search for a local minimum. Step number 5 out of a maximum of 115 on scan point 33 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.76D-09 DEPred=-6.25D-09 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.37D-03 DXMaxT set to 8.28D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00154 0.00237 0.01404 0.01646 0.02042 Eigenvalues --- 0.02107 0.02193 0.02238 0.02289 0.02550 Eigenvalues --- 0.02709 0.02857 0.03320 0.04255 0.05244 Eigenvalues --- 0.05511 0.05678 0.08019 0.09692 0.11259 Eigenvalues --- 0.12333 0.12709 0.14306 0.14658 0.15223 Eigenvalues --- 0.15752 0.15895 0.15995 0.16634 0.17969 Eigenvalues --- 0.21051 0.21860 0.22136 0.22246 0.22918 Eigenvalues --- 0.23806 0.28424 0.30928 0.31707 0.32878 Eigenvalues --- 0.33916 0.34646 0.34729 0.34817 0.35189 Eigenvalues --- 0.35267 0.35461 0.35576 0.35597 0.35646 Eigenvalues --- 0.36038 0.42576 0.42754 0.46218 0.47288 Eigenvalues --- 0.483121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.18649523D-09. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.00619 -0.00619 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000810 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83297 -0.00000 -0.00000 -0.00000 -0.00000 2.83297 R2 2.63768 0.00000 0.00000 0.00000 0.00000 2.63769 R3 2.64204 -0.00000 -0.00000 -0.00000 -0.00000 2.64204 R4 2.88144 -0.00000 -0.00000 -0.00000 -0.00000 2.88143 R5 3.84594 -0.00000 0.00000 -0.00000 -0.00000 3.84594 R6 2.05544 -0.00000 -0.00000 -0.00000 -0.00000 2.05544 R7 2.88618 0.00000 0.00000 -0.00000 -0.00000 2.88618 R8 2.07253 -0.00000 0.00000 -0.00000 -0.00000 2.07253 R9 2.06414 0.00000 -0.00000 0.00000 0.00000 2.06414 R10 2.06337 0.00000 -0.00000 0.00000 0.00000 2.06337 R11 2.06140 -0.00000 0.00000 -0.00000 -0.00000 2.06140 R12 2.06618 0.00000 -0.00000 0.00000 0.00000 2.06618 R13 2.62891 -0.00000 -0.00000 -0.00000 -0.00000 2.62890 R14 2.04949 0.00000 -0.00000 0.00000 0.00000 2.04949 R15 2.62599 -0.00000 -0.00000 -0.00000 -0.00000 2.62599 R16 2.04753 0.00000 -0.00000 0.00000 0.00000 2.04753 R17 2.63219 0.00000 0.00000 0.00000 0.00000 2.63220 R18 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R19 2.62306 0.00000 -0.00000 0.00000 0.00000 2.62307 R20 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R21 2.04692 -0.00000 -0.00000 -0.00000 -0.00000 2.04692 A1 2.08456 0.00000 -0.00000 -0.00000 -0.00000 2.08456 A2 2.12764 -0.00000 0.00000 0.00000 0.00000 2.12764 A3 2.07068 -0.00000 -0.00000 -0.00000 -0.00000 2.07068 A4 2.01900 -0.00000 0.00000 -0.00000 -0.00000 2.01900 A5 1.90804 -0.00023 -0.00000 0.00000 0.00000 1.90805 A6 1.91441 0.00023 -0.00000 0.00000 -0.00000 1.91441 A7 1.91320 -0.00002 -0.00000 -0.00000 -0.00000 1.91319 A8 1.92336 0.00002 0.00000 -0.00000 -0.00000 1.92336 A9 1.76932 0.00000 0.00000 0.00000 0.00000 1.76933 A10 1.99829 -0.00001 -0.00000 0.00001 0.00001 1.99830 A11 1.85058 -0.00000 -0.00000 -0.00000 -0.00000 1.85057 A12 1.91820 0.00001 0.00000 -0.00001 -0.00001 1.91819 A13 1.90767 0.00025 -0.00000 -0.00000 -0.00000 1.90767 A14 1.92685 -0.00023 0.00000 0.00000 0.00000 1.92686 A15 1.85537 -0.00000 0.00000 0.00000 0.00000 1.85537 A16 1.92767 0.00000 -0.00000 0.00000 0.00000 1.92767 A17 1.94471 0.00000 0.00000 0.00000 0.00000 1.94471 A18 1.93919 -0.00000 0.00000 -0.00000 -0.00000 1.93919 A19 1.88566 -0.00000 -0.00000 -0.00000 -0.00000 1.88566 A20 1.87973 -0.00000 0.00000 -0.00000 -0.00000 1.87973 A21 1.88457 0.00000 -0.00000 0.00000 0.00000 1.88458 A22 2.10924 0.00000 0.00000 0.00000 0.00000 2.10924 A23 2.08504 -0.00000 -0.00000 -0.00000 -0.00000 2.08504 A24 2.08890 0.00000 0.00000 0.00000 0.00000 2.08890 A25 2.09454 -0.00000 -0.00000 -0.00000 -0.00000 2.09454 A26 2.09086 -0.00000 -0.00000 -0.00000 -0.00000 2.09086 A27 2.09778 0.00000 0.00000 0.00000 0.00000 2.09778 A28 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A29 2.09819 0.00000 0.00000 0.00001 0.00001 2.09820 A30 2.09711 -0.00000 -0.00000 -0.00001 -0.00001 2.09710 A31 2.09910 0.00000 0.00000 0.00000 0.00000 2.09911 A32 2.09448 -0.00000 -0.00000 -0.00000 -0.00000 2.09448 A33 2.08959 -0.00000 0.00000 -0.00000 -0.00000 2.08959 A34 2.10490 -0.00000 -0.00000 -0.00000 -0.00000 2.10490 A35 2.09198 0.00000 0.00000 0.00001 0.00001 2.09198 A36 2.08617 -0.00000 -0.00000 -0.00001 -0.00001 2.08617 D1 2.25578 0.00015 0.00001 -0.00000 0.00000 2.25578 D2 -1.85813 -0.00007 0.00001 -0.00001 -0.00000 -1.85813 D3 0.06750 -0.00007 0.00001 -0.00000 0.00000 0.06751 D4 -0.85890 0.00015 0.00001 0.00000 0.00001 -0.85889 D5 1.31038 -0.00007 0.00001 -0.00000 0.00000 1.31039 D6 -3.04717 -0.00007 0.00001 0.00001 0.00001 -3.04716 D7 -3.10759 0.00000 -0.00000 0.00001 0.00000 -3.10758 D8 0.03517 0.00000 -0.00000 0.00001 0.00001 0.03517 D9 0.00797 -0.00000 -0.00000 -0.00000 -0.00000 0.00797 D10 -3.13246 -0.00000 -0.00000 -0.00000 -0.00000 -3.13246 D11 3.10877 -0.00000 0.00000 -0.00000 -0.00000 3.10877 D12 -0.05077 -0.00000 0.00000 -0.00001 -0.00001 -0.05078 D13 -0.00611 0.00000 -0.00000 0.00000 0.00000 -0.00610 D14 3.11754 -0.00000 0.00000 -0.00000 -0.00000 3.11753 D15 -2.93215 -0.00062 0.00000 0.00000 0.00000 -2.93215 D16 -0.82754 -0.00032 -0.00000 0.00000 -0.00000 -0.82754 D17 1.17086 -0.00032 -0.00000 -0.00000 -0.00000 1.17086 D18 1.18443 -0.00029 0.00000 -0.00000 -0.00000 1.18443 D19 -2.99414 0.00001 -0.00000 0.00000 -0.00000 -2.99414 D20 -0.99573 0.00001 -0.00000 -0.00000 -0.00000 -0.99574 D21 -0.74847 -0.00029 0.00000 -0.00000 -0.00000 -0.74848 D22 1.35614 0.00001 -0.00000 -0.00000 -0.00000 1.35614 D23 -2.92864 0.00002 -0.00000 -0.00000 -0.00000 -2.92865 D24 3.08574 0.00011 -0.00000 -0.00001 -0.00001 3.08573 D25 -1.10151 0.00011 -0.00000 -0.00001 -0.00001 -1.10152 D26 1.00084 0.00012 -0.00000 -0.00001 -0.00001 1.00083 D27 1.01305 -0.00005 -0.00000 -0.00001 -0.00001 1.01304 D28 3.10899 -0.00005 -0.00000 -0.00001 -0.00001 3.10898 D29 -1.07185 -0.00005 -0.00000 -0.00001 -0.00001 -1.07186 D30 -1.02185 -0.00006 -0.00000 -0.00001 -0.00002 -1.02187 D31 1.07409 -0.00006 -0.00000 -0.00002 -0.00002 1.07407 D32 -3.10675 -0.00006 -0.00000 -0.00001 -0.00001 -3.10676 D33 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D34 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D35 3.13596 -0.00000 0.00000 -0.00000 -0.00000 3.13596 D36 -0.00297 0.00000 0.00000 0.00000 0.00000 -0.00297 D37 -0.00103 0.00000 -0.00000 0.00000 0.00000 -0.00103 D38 -3.13881 0.00000 -0.00000 0.00000 0.00000 -3.13880 D39 3.13790 -0.00000 -0.00000 -0.00000 -0.00000 3.13789 D40 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D41 0.00286 -0.00000 -0.00000 0.00000 -0.00000 0.00286 D42 -3.13493 0.00000 -0.00000 0.00000 0.00000 -3.13492 D43 3.14064 -0.00000 0.00000 -0.00000 -0.00000 3.14064 D44 0.00286 0.00000 -0.00000 0.00000 0.00000 0.00286 D45 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D46 -3.12294 0.00000 -0.00000 0.00000 0.00000 -3.12294 D47 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D48 0.01485 0.00000 0.00000 0.00000 0.00000 0.01486 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000035 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-3.328050D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4991 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3958 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3981 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5248 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0352 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0877 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5273 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0967 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0923 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0908 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0934 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3912 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3896 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3929 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3881 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0832 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.4364 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.9047 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.6414 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.6803 -DE/DX = 0.0 ! ! A5 A(1,2,20) 109.3227 -DE/DX = -0.0002 ! ! A6 A(1,2,21) 109.6874 -DE/DX = 0.0002 ! ! A7 A(3,2,20) 109.6181 -DE/DX = 0.0 ! ! A8 A(3,2,21) 110.2002 -DE/DX = 0.0 ! ! A9 A(20,2,21) 101.3748 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.4936 -DE/DX = 0.0 ! ! A11 A(2,3,18) 106.0302 -DE/DX = 0.0 ! ! A12 A(2,3,19) 109.9046 -DE/DX = 0.0 ! ! A13 A(4,3,18) 109.3017 -DE/DX = 0.0002 ! ! A14 A(4,3,19) 110.4005 -DE/DX = -0.0002 ! ! A15 A(18,3,19) 106.3046 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.4475 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.4236 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.1076 -DE/DX = 0.0 ! ! A19 A(5,4,6) 108.0405 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.7008 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.9781 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.8507 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.4641 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.6852 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.0082 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7977 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.1939 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.6267 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2176 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1553 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.2697 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.005 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.7249 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6018 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.8614 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.5289 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 129.2466 -DE/DX = 0.0001 ! ! D2 D(8,1,2,20) -106.4629 -DE/DX = -0.0001 ! ! D3 D(8,1,2,21) 3.8677 -DE/DX = -0.0001 ! ! D4 D(12,1,2,3) -49.2111 -DE/DX = 0.0001 ! ! D5 D(12,1,2,20) 75.0794 -DE/DX = -0.0001 ! ! D6 D(12,1,2,21) -174.59 -DE/DX = -0.0001 ! ! D7 D(2,1,8,9) -178.0517 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 2.015 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.4565 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.4769 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 178.1197 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -2.9087 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.3499 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 178.6217 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -168.0001 -DE/DX = -0.0006 ! ! D16 D(1,2,3,18) -47.4145 -DE/DX = -0.0003 ! ! D17 D(1,2,3,19) 67.0855 -DE/DX = -0.0003 ! ! D18 D(20,2,3,4) 67.863 -DE/DX = -0.0003 ! ! D19 D(20,2,3,18) -171.5514 -DE/DX = 0.0 ! ! D20 D(20,2,3,19) -57.0514 -DE/DX = 0.0 ! ! D21 D(21,2,3,4) -42.8845 -DE/DX = -0.0003 ! ! D22 D(21,2,3,18) 77.7011 -DE/DX = 0.0 ! ! D23 D(21,2,3,19) -167.7989 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) 176.7998 -DE/DX = 0.0001 ! ! D25 D(2,3,4,6) -63.1116 -DE/DX = 0.0001 ! ! D26 D(2,3,4,7) 57.344 -DE/DX = 0.0001 ! ! D27 D(18,3,4,5) 58.0434 -DE/DX = -0.0001 ! ! D28 D(18,3,4,6) 178.132 -DE/DX = -0.0001 ! ! D29 D(18,3,4,7) -61.4124 -DE/DX = -0.0001 ! ! D30 D(19,3,4,5) -58.5478 -DE/DX = -0.0001 ! ! D31 D(19,3,4,6) 61.5408 -DE/DX = -0.0001 ! ! D32 D(19,3,4,7) -178.0036 -DE/DX = -0.0001 ! ! D33 D(1,8,9,10) -0.2558 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.8965 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.6774 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.1703 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.0589 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.8404 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.7881 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) 0.0066 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.164 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.618 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.9457 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.1637 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) 0.0435 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.9315 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.8261 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.8511 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01731654 RMS(Int)= 0.00824401 Iteration 2 RMS(Cart)= 0.00022982 RMS(Int)= 0.00824305 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00824305 Iteration 1 RMS(Cart)= 0.01127718 RMS(Int)= 0.00536354 Iteration 2 RMS(Cart)= 0.00734406 RMS(Int)= 0.00594200 Iteration 3 RMS(Cart)= 0.00478174 RMS(Int)= 0.00682536 Iteration 4 RMS(Cart)= 0.00311308 RMS(Int)= 0.00754314 Iteration 5 RMS(Cart)= 0.00202661 RMS(Int)= 0.00805424 Iteration 6 RMS(Cart)= 0.00131928 RMS(Int)= 0.00840195 Iteration 7 RMS(Cart)= 0.00085881 RMS(Int)= 0.00863384 Iteration 8 RMS(Cart)= 0.00055905 RMS(Int)= 0.00878695 Iteration 9 RMS(Cart)= 0.00036391 RMS(Int)= 0.00888747 Iteration 10 RMS(Cart)= 0.00023689 RMS(Int)= 0.00895325 Iteration 11 RMS(Cart)= 0.00015420 RMS(Int)= 0.00899622 Iteration 12 RMS(Cart)= 0.00010038 RMS(Int)= 0.00902425 Iteration 13 RMS(Cart)= 0.00006534 RMS(Int)= 0.00904253 Iteration 14 RMS(Cart)= 0.00004253 RMS(Int)= 0.00905443 Iteration 15 RMS(Cart)= 0.00002769 RMS(Int)= 0.00906219 Iteration 16 RMS(Cart)= 0.00001802 RMS(Int)= 0.00906724 Iteration 17 RMS(Cart)= 0.00001173 RMS(Int)= 0.00907052 Iteration 18 RMS(Cart)= 0.00000764 RMS(Int)= 0.00907266 Iteration 19 RMS(Cart)= 0.00000497 RMS(Int)= 0.00907406 Iteration 20 RMS(Cart)= 0.00000324 RMS(Int)= 0.00907496 Iteration 21 RMS(Cart)= 0.00000211 RMS(Int)= 0.00907555 Iteration 22 RMS(Cart)= 0.00000137 RMS(Int)= 0.00907594 Iteration 23 RMS(Cart)= 0.00000089 RMS(Int)= 0.00907619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168046 0.135600 -0.387920 2 6 0 0.587167 0.552956 0.989645 3 6 0 2.017227 0.196760 1.380862 4 6 0 2.290127 0.228747 2.883601 5 1 0 3.306933 -0.109060 3.093966 6 1 0 2.178505 1.236078 3.287592 7 1 0 1.603017 -0.429356 3.422772 8 6 0 -1.004000 -0.604081 -0.553790 9 6 0 -1.399448 -1.041173 -1.813942 10 6 0 -0.627129 -0.738032 -2.928705 11 6 0 0.541026 0.005087 -2.775668 12 6 0 0.934878 0.438350 -1.517103 13 1 0 1.836190 1.030255 -1.414099 14 1 0 1.144625 0.250248 -3.641531 15 1 0 -0.933254 -1.074508 -3.912035 16 1 0 -2.311628 -1.615711 -1.922854 17 1 0 -1.613471 -0.839167 0.311971 18 1 0 2.173504 -0.837205 1.050156 19 1 0 2.719414 0.810853 0.812542 20 35 0 0.260684 2.537434 1.301736 21 1 0 -0.112855 0.106951 1.692631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499178 0.000000 3 C 2.559648 1.524794 0.000000 4 C 3.900609 2.567538 1.527652 0.000000 5 H 4.694252 3.501937 2.166009 1.091908 0.000000 6 H 4.331556 2.877424 2.177570 1.091047 1.766420 7 H 4.110923 2.813715 2.175543 1.093584 1.764662 8 C 1.395827 2.500548 3.675872 4.833273 5.668802 9 C 2.423917 3.787874 4.838689 6.106764 6.863412 10 C 2.801986 4.300538 5.141869 6.574796 7.221151 11 C 2.420225 3.805243 4.415048 5.927621 6.489675 12 C 1.398121 2.533342 3.102909 4.609428 5.214236 13 H 2.153173 2.750611 2.922207 4.395304 4.876862 14 H 3.398946 4.674418 5.097914 6.624951 7.083192 15 H 3.885437 5.383939 6.191625 7.633435 8.245929 16 H 3.401750 4.646373 5.739214 6.905084 7.681583 17 H 2.147980 2.690735 3.923982 4.794976 5.699380 18 H 2.652597 2.110136 1.096756 2.124000 2.447860 19 H 2.899406 2.155076 1.092321 2.193723 2.529094 20 Br 2.938082 2.035226 2.927535 3.457018 4.415389 21 H 2.099623 1.087723 2.154650 2.684691 3.702074 6 7 8 9 10 6 H 0.000000 7 H 1.767238 0.000000 8 C 5.317024 4.758163 0.000000 9 C 6.634249 6.067313 1.391190 0.000000 10 C 7.100073 6.738700 2.408359 1.389629 0.000000 11 C 6.399983 6.303746 2.773974 2.405206 1.392922 12 C 5.026735 5.059811 2.402890 2.779601 2.411713 13 H 4.718627 5.057683 3.387900 3.862647 3.389515 14 H 7.074850 7.111705 3.857539 3.388238 2.150332 15 H 8.176581 7.787701 3.391772 2.149522 1.083452 16 H 7.445989 6.731092 2.146538 1.083526 2.149324 17 H 5.247860 4.493419 1.084556 2.146187 3.388964 18 H 3.050352 2.474086 3.567004 4.583736 4.866694 19 H 2.568904 3.098025 4.211023 5.224313 5.253125 20 Br 3.052079 3.886193 3.861544 5.026919 5.423423 21 H 3.011504 2.495041 2.519150 3.907629 4.726015 11 12 13 14 15 11 C 0.000000 12 C 1.388100 0.000000 13 H 2.140628 1.083201 0.000000 14 H 1.083584 2.143028 2.459294 0.000000 15 H 2.151827 3.393281 4.282468 2.479058 0.000000 16 H 3.389972 3.863108 4.946147 4.287346 2.479850 17 H 3.858514 3.386981 4.286516 4.942073 4.284893 18 H 4.243980 3.122827 3.110264 4.924740 5.859317 19 H 4.274328 2.958137 2.405442 4.757416 6.262444 20 Br 4.807972 3.578623 3.482753 5.518012 6.454071 21 H 4.517038 3.392634 3.781936 5.482251 5.786293 16 17 18 19 20 16 H 0.000000 17 H 2.466757 0.000000 18 H 5.437027 3.858250 0.000000 19 H 6.219485 4.663371 1.752306 0.000000 20 Br 5.853494 3.986668 3.887205 3.043969 0.000000 21 H 4.568797 2.247934 2.555708 3.048243 2.489895 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5645247 0.5425675 0.4769161 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 739.5780499857 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.18D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.004470 0.040527 0.018837 Rot= 0.999998 0.001610 -0.000213 0.000706 Ang= 0.20 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83610128 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001478311 0.004868962 -0.002233473 2 6 -0.003286526 -0.005687402 0.002855083 3 6 -0.001593093 -0.006020571 -0.000058690 4 6 0.001289250 0.005489847 -0.000311977 5 1 0.000022097 0.000149953 -0.000021869 6 1 0.000105872 0.000077571 0.000742078 7 1 -0.000024386 0.000092666 -0.000803518 8 6 -0.000031705 0.000173673 -0.000010877 9 6 0.000094858 -0.000107192 0.000114296 10 6 0.000100027 0.000079010 0.000029428 11 6 0.000151226 -0.000058391 -0.000198446 12 6 -0.000381850 0.000118265 -0.000179215 13 1 0.000093930 0.000053649 0.000083672 14 1 -0.000017098 -0.000024876 -0.000032337 15 1 -0.000000390 0.000019003 0.000016420 16 1 0.000020968 0.000002996 0.000019218 17 1 -0.000058801 0.000032767 -0.000004972 18 1 -0.000443951 0.000521575 -0.003048792 19 1 0.001116589 0.000559400 0.002674999 20 35 0.000416685 -0.001824616 -0.002063800 21 1 0.000947985 0.001483711 0.002432770 ------------------------------------------------------------------- Cartesian Forces: Max 0.006020571 RMS 0.001735434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005032663 RMS 0.001064151 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 34 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00154 0.00237 0.01403 0.01646 0.02042 Eigenvalues --- 0.02107 0.02194 0.02238 0.02289 0.02550 Eigenvalues --- 0.02709 0.02857 0.03322 0.04279 0.05241 Eigenvalues --- 0.05498 0.05658 0.08014 0.09648 0.11289 Eigenvalues --- 0.12368 0.12718 0.14302 0.14617 0.15224 Eigenvalues --- 0.15751 0.15894 0.15995 0.16627 0.18002 Eigenvalues --- 0.21033 0.21861 0.22152 0.22216 0.22932 Eigenvalues --- 0.23702 0.28423 0.30887 0.31710 0.32890 Eigenvalues --- 0.33919 0.34646 0.34725 0.34839 0.35192 Eigenvalues --- 0.35267 0.35462 0.35576 0.35597 0.35646 Eigenvalues --- 0.36047 0.42576 0.42762 0.46218 0.47290 Eigenvalues --- 0.483121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.56695871D-04 EMin= 1.54261657D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03316306 RMS(Int)= 0.00077722 Iteration 2 RMS(Cart)= 0.00082381 RMS(Int)= 0.00011364 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00011364 Iteration 1 RMS(Cart)= 0.00000585 RMS(Int)= 0.00000278 Iteration 2 RMS(Cart)= 0.00000380 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000354 Iteration 4 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000391 Iteration 5 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000418 Iteration 6 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83304 0.00036 0.00000 -0.00042 -0.00042 2.83262 R2 2.63773 -0.00014 0.00000 -0.00023 -0.00023 2.63751 R3 2.64207 0.00013 0.00000 0.00007 0.00007 2.64214 R4 2.88144 0.00002 0.00000 0.00254 0.00254 2.88399 R5 3.84602 -0.00216 0.00000 -0.00347 -0.00347 3.84255 R6 2.05550 0.00035 0.00000 -0.00008 -0.00008 2.05541 R7 2.88684 -0.00002 0.00000 0.00013 0.00013 2.88698 R8 2.07257 0.00036 0.00000 -0.00046 -0.00046 2.07211 R9 2.06419 -0.00036 0.00000 -0.00047 -0.00047 2.06372 R10 2.06341 -0.00003 0.00000 -0.00009 -0.00009 2.06332 R11 2.06178 0.00034 0.00000 0.00073 0.00073 2.06251 R12 2.06657 -0.00044 0.00000 -0.00069 -0.00069 2.06589 R13 2.62897 -0.00006 0.00000 0.00004 0.00004 2.62901 R14 2.04951 0.00002 0.00000 -0.00005 -0.00005 2.04946 R15 2.62602 0.00011 0.00000 0.00017 0.00017 2.62619 R16 2.04757 -0.00002 0.00000 -0.00004 -0.00004 2.04753 R17 2.63224 -0.00009 0.00000 -0.00017 -0.00017 2.63207 R18 2.04743 -0.00002 0.00000 -0.00001 -0.00001 2.04742 R19 2.62313 0.00004 0.00000 0.00002 0.00002 2.62315 R20 2.04768 0.00001 0.00000 -0.00004 -0.00004 2.04764 R21 2.04695 0.00012 0.00000 0.00014 0.00014 2.04709 A1 2.08457 0.00005 0.00000 0.00100 0.00100 2.08556 A2 2.12764 -0.00002 0.00000 -0.00146 -0.00146 2.12618 A3 2.07067 -0.00002 0.00000 0.00046 0.00046 2.07114 A4 2.01853 0.00059 0.00000 0.00573 0.00543 2.02396 A5 1.94712 -0.00353 0.00000 -0.02946 -0.02942 1.91770 A6 1.87527 0.00325 0.00000 0.03219 0.03211 1.90739 A7 1.91653 0.00077 0.00000 -0.00615 -0.00634 1.91018 A8 1.91982 -0.00131 0.00000 -0.00060 -0.00098 1.91884 A9 1.76957 0.00024 0.00000 -0.00128 -0.00102 1.76855 A10 1.99878 -0.00073 0.00000 -0.00803 -0.00832 1.99046 A11 1.85095 -0.00134 0.00000 0.00319 0.00306 1.85401 A12 1.91567 0.00210 0.00000 0.00659 0.00607 1.92174 A13 1.86596 0.00370 0.00000 0.03624 0.03637 1.90233 A14 1.96621 -0.00324 0.00000 -0.03354 -0.03353 1.93268 A15 1.85618 -0.00030 0.00000 -0.00048 -0.00017 1.85601 A16 1.92772 -0.00000 0.00000 0.00222 0.00222 1.92994 A17 1.94475 0.00117 0.00000 -0.00052 -0.00052 1.94423 A18 1.93922 -0.00119 0.00000 -0.00192 -0.00192 1.93731 A19 1.88554 -0.00041 0.00000 -0.00105 -0.00105 1.88448 A20 1.87961 0.00043 0.00000 0.00061 0.00062 1.88023 A21 1.88470 0.00000 0.00000 0.00068 0.00068 1.88537 A22 2.10926 -0.00007 0.00000 -0.00058 -0.00058 2.10867 A23 2.08503 0.00006 0.00000 0.00047 0.00047 2.08550 A24 2.08890 0.00001 0.00000 0.00011 0.00011 2.08901 A25 2.09454 0.00008 0.00000 0.00016 0.00016 2.09470 A26 2.09087 -0.00006 0.00000 0.00015 0.00015 2.09102 A27 2.09777 -0.00002 0.00000 -0.00031 -0.00031 2.09746 A28 2.08787 0.00006 0.00000 0.00035 0.00035 2.08822 A29 2.09820 -0.00003 0.00000 -0.00065 -0.00065 2.09755 A30 2.09711 -0.00003 0.00000 0.00030 0.00030 2.09741 A31 2.09912 -0.00019 0.00000 -0.00051 -0.00051 2.09861 A32 2.09447 0.00005 0.00000 0.00027 0.00027 2.09474 A33 2.08959 0.00014 0.00000 0.00024 0.00024 2.08983 A34 2.10490 0.00014 0.00000 0.00011 0.00011 2.10500 A35 2.09197 -0.00014 0.00000 -0.00072 -0.00072 2.09125 A36 2.08618 0.00000 0.00000 0.00064 0.00064 2.08682 D1 2.23098 0.00090 0.00000 0.04005 0.04011 2.27109 D2 -1.84538 -0.00066 0.00000 0.01013 0.01033 -1.83506 D3 0.07951 -0.00033 0.00000 0.01175 0.01149 0.09100 D4 -0.88369 0.00090 0.00000 0.04017 0.04024 -0.84346 D5 1.32314 -0.00066 0.00000 0.01025 0.01045 1.33359 D6 -3.03516 -0.00033 0.00000 0.01188 0.01161 -3.02355 D7 -3.10758 0.00011 0.00000 0.00011 0.00011 -3.10747 D8 0.03517 0.00005 0.00000 -0.00009 -0.00009 0.03508 D9 0.00797 0.00011 0.00000 -0.00004 -0.00004 0.00793 D10 -3.13246 0.00005 0.00000 -0.00024 -0.00024 -3.13270 D11 3.10877 -0.00010 0.00000 0.00009 0.00009 3.10887 D12 -0.05078 -0.00002 0.00000 0.00199 0.00199 -0.04878 D13 -0.00610 -0.00010 0.00000 0.00021 0.00021 -0.00589 D14 3.11753 -0.00002 0.00000 0.00211 0.00211 3.11964 D15 -2.82744 -0.00503 0.00000 0.00000 0.00000 -2.82744 D16 -0.77418 -0.00177 0.00000 0.04237 0.04237 -0.73181 D17 1.22416 -0.00182 0.00000 0.04665 0.04674 1.27089 D18 1.23352 -0.00132 0.00000 0.04134 0.04133 1.27485 D19 -2.99640 0.00194 0.00000 0.08370 0.08369 -2.91271 D20 -0.99807 0.00189 0.00000 0.08798 0.08806 -0.91001 D21 -0.69958 -0.00133 0.00000 0.04640 0.04635 -0.65323 D22 1.35367 0.00193 0.00000 0.08877 0.08872 1.44239 D23 -2.93118 0.00189 0.00000 0.09305 0.09309 -2.83809 D24 3.06636 0.00018 0.00000 0.03319 0.03307 3.09943 D25 -1.12099 0.00043 0.00000 0.03301 0.03288 -1.08810 D26 0.98156 0.00042 0.00000 0.03221 0.03209 1.01365 D27 1.02167 -0.00021 0.00000 0.00962 0.00949 1.03116 D28 3.11751 0.00004 0.00000 0.00944 0.00931 3.12681 D29 -1.06313 0.00003 0.00000 0.00864 0.00851 -1.05462 D30 -1.01115 -0.00035 0.00000 0.00618 0.00644 -1.00471 D31 1.08468 -0.00010 0.00000 0.00600 0.00625 1.09094 D32 -3.09595 -0.00012 0.00000 0.00520 0.00546 -3.09049 D33 -0.00447 -0.00006 0.00000 -0.00031 -0.00031 -0.00477 D34 3.13979 -0.00005 0.00000 -0.00025 -0.00025 3.13954 D35 3.13596 -0.00001 0.00000 -0.00011 -0.00011 3.13585 D36 -0.00297 0.00001 0.00000 -0.00005 -0.00005 -0.00302 D37 -0.00103 0.00000 0.00000 0.00048 0.00048 -0.00054 D38 -3.13880 0.00001 0.00000 0.00011 0.00011 -3.13869 D39 3.13789 -0.00001 0.00000 0.00043 0.00043 3.13832 D40 0.00011 -0.00000 0.00000 0.00006 0.00006 0.00017 D41 0.00286 0.00001 0.00000 -0.00031 -0.00031 0.00255 D42 -3.13492 0.00000 0.00000 -0.00053 -0.00053 -3.13546 D43 3.14064 -0.00000 0.00000 0.00005 0.00005 3.14070 D44 0.00286 -0.00001 0.00000 -0.00017 -0.00017 0.00269 D45 0.00076 0.00004 0.00000 -0.00004 -0.00004 0.00072 D46 -3.12294 -0.00004 0.00000 -0.00192 -0.00192 -3.12486 D47 3.13855 0.00005 0.00000 0.00018 0.00018 3.13874 D48 0.01486 -0.00003 0.00000 -0.00170 -0.00170 0.01316 Item Value Threshold Converged? Maximum Force 0.002162 0.000450 NO RMS Force 0.000668 0.000300 NO Maximum Displacement 0.105756 0.001800 NO RMS Displacement 0.033124 0.001200 NO Predicted change in Energy=-5.023811D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164686 0.122417 -0.383741 2 6 0 0.586273 0.530984 0.995464 3 6 0 2.026184 0.201477 1.379110 4 6 0 2.290824 0.226469 2.883529 5 1 0 3.323287 -0.057947 3.096335 6 1 0 2.122542 1.220785 3.300950 7 1 0 1.637262 -0.475614 3.407995 8 6 0 -1.018986 -0.596863 -0.555666 9 6 0 -1.415848 -1.024941 -1.818488 10 6 0 -0.633530 -0.732742 -2.929307 11 6 0 0.546481 -0.010101 -2.770104 12 6 0 0.941802 0.414004 -1.508873 13 1 0 1.853515 0.988743 -1.399623 14 1 0 1.158155 0.226005 -3.632787 15 1 0 -0.941449 -1.062499 -3.914345 16 1 0 -2.336958 -1.583919 -1.932867 17 1 0 -1.636246 -0.823210 0.306864 18 1 0 2.221054 -0.808480 0.999168 19 1 0 2.715985 0.865682 0.854106 20 35 0 0.253515 2.519516 1.259459 21 1 0 -0.098989 0.101260 1.722648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498956 0.000000 3 C 2.564969 1.526140 0.000000 4 C 3.899531 2.561838 1.527722 0.000000 5 H 4.703213 3.500249 2.167634 1.091859 0.000000 6 H 4.314691 2.855033 2.177554 1.091432 1.766015 7 H 4.111373 2.817468 2.173957 1.093220 1.764726 8 C 1.395708 2.500979 3.695100 4.843633 5.699374 9 C 2.423432 3.787838 4.855546 6.116732 6.895648 10 C 2.801491 4.299854 5.148718 6.577309 7.240173 11 C 2.420342 3.804453 4.410246 5.921340 6.490612 12 C 1.398161 2.532151 3.092167 4.598720 5.205972 13 H 2.152830 2.748070 2.893261 4.372379 4.844525 14 H 3.399119 4.673410 5.086569 6.614024 7.074567 15 H 3.884936 5.383247 6.198802 7.636761 8.267208 16 H 3.401411 4.646850 5.761409 6.920371 7.723977 17 H 2.148139 2.692137 3.951340 4.812786 5.741405 18 H 2.647198 2.113454 1.096514 2.151000 2.485221 19 H 2.931524 2.160481 1.092073 2.169773 2.499899 20 Br 2.907590 2.033392 2.920613 3.470778 4.409187 21 H 2.122934 1.087678 2.155092 2.659799 3.691115 6 7 8 9 10 6 H 0.000000 7 H 1.767689 0.000000 8 C 5.295897 4.772940 0.000000 9 C 6.616051 6.077777 1.391212 0.000000 10 C 7.087192 6.736766 2.408571 1.389719 0.000000 11 C 6.391928 6.290900 2.774656 2.405454 1.392832 12 C 5.017912 5.044867 2.403153 2.779378 2.411292 13 H 4.713980 5.030338 3.387871 3.862526 3.389519 14 H 7.070809 7.091856 3.858203 3.388516 2.150399 15 H 8.164674 7.785297 3.391690 2.149205 1.083445 16 H 7.426058 6.748894 2.146628 1.083504 2.149200 17 H 5.222159 4.522576 1.084528 2.146251 3.389163 18 H 3.070149 2.500812 3.600021 4.605769 4.856676 19 H 2.542699 3.079784 4.251647 5.271553 5.299852 20 Br 3.057393 3.937229 3.824363 4.982340 5.376782 21 H 2.946111 2.487518 2.554306 3.942346 4.756256 11 12 13 14 15 11 C 0.000000 12 C 1.388110 0.000000 13 H 2.141086 1.083273 0.000000 14 H 1.083565 2.143166 2.460146 0.000000 15 H 2.151921 3.393080 4.282901 2.479486 0.000000 16 H 3.389998 3.862866 4.946008 4.287349 2.479028 17 H 3.859168 3.387319 4.286456 4.942710 4.284695 18 H 4.201074 3.069401 3.019817 4.863632 5.848809 19 H 4.313774 2.989216 2.416256 4.792518 6.311326 20 Br 4.766778 3.545501 3.460344 5.478379 6.405234 21 H 4.540248 3.409367 3.787938 5.502422 5.817195 16 17 18 19 20 16 H 0.000000 17 H 2.466996 0.000000 18 H 5.474816 3.918963 0.000000 19 H 6.268971 4.700399 1.751804 0.000000 20 Br 5.808586 3.956318 3.874857 2.993867 0.000000 21 H 4.605553 2.285223 2.594928 3.043483 2.487322 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5579520 0.5490748 0.4815431 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 741.2368472405 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.17D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.009614 -0.015421 -0.020271 Rot= 0.999997 0.002161 0.000819 0.001199 Ang= 0.30 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83660594 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000726153 0.001789623 -0.000631777 2 6 -0.000760196 -0.001834004 0.001123116 3 6 -0.000271919 -0.002173359 -0.000265551 4 6 0.000371274 0.001984988 -0.000239395 5 1 -0.000008783 0.000016436 -0.000025347 6 1 0.000022284 -0.000037634 0.000062917 7 1 0.000012506 -0.000007439 -0.000019195 8 6 -0.000035707 -0.000012408 -0.000115261 9 6 0.000040471 0.000053090 0.000037903 10 6 -0.000100877 -0.000048318 -0.000004949 11 6 0.000040214 0.000031910 0.000027937 12 6 -0.000047764 0.000040505 0.000030794 13 1 0.000023254 -0.000005871 -0.000016686 14 1 -0.000002577 -0.000014128 -0.000011060 15 1 0.000045604 0.000016984 -0.000009950 16 1 0.000002427 -0.000005671 0.000021356 17 1 0.000016331 0.000013891 0.000021100 18 1 0.000029857 0.000070484 -0.000084750 19 1 0.000028319 0.000051724 0.000127155 20 35 -0.000060499 -0.000076018 -0.000133986 21 1 -0.000070373 0.000145214 0.000105628 ------------------------------------------------------------------- Cartesian Forces: Max 0.002173359 RMS 0.000541698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001842882 RMS 0.000308895 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 34 out of 61 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= -5.05D-04 DEPred=-5.02D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 1.3931D+00 6.7743D-01 Trust test= 1.00D+00 RLast= 2.26D-01 DXMaxT set to 8.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00155 0.00238 0.01406 0.01645 0.02041 Eigenvalues --- 0.02107 0.02194 0.02238 0.02289 0.02549 Eigenvalues --- 0.02709 0.02857 0.03325 0.04264 0.05243 Eigenvalues --- 0.05508 0.05668 0.07994 0.09714 0.11152 Eigenvalues --- 0.12310 0.12712 0.14319 0.14639 0.15223 Eigenvalues --- 0.15749 0.15894 0.15994 0.16571 0.17921 Eigenvalues --- 0.21055 0.21868 0.22148 0.22249 0.22923 Eigenvalues --- 0.23810 0.28429 0.30923 0.31708 0.32883 Eigenvalues --- 0.33920 0.34646 0.34728 0.34824 0.35192 Eigenvalues --- 0.35268 0.35461 0.35576 0.35597 0.35646 Eigenvalues --- 0.36042 0.42576 0.42758 0.46218 0.47291 Eigenvalues --- 0.483121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.02083595D-06 EMin= 1.54876224D-03 Quartic linear search produced a step of 0.05839. Iteration 1 RMS(Cart)= 0.00576911 RMS(Int)= 0.00001789 Iteration 2 RMS(Cart)= 0.00001868 RMS(Int)= 0.00000715 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000715 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83262 -0.00011 -0.00002 -0.00036 -0.00038 2.83223 R2 2.63751 -0.00001 -0.00001 0.00010 0.00008 2.63759 R3 2.64214 -0.00002 0.00000 -0.00002 -0.00001 2.64213 R4 2.88399 0.00008 0.00015 0.00011 0.00026 2.88424 R5 3.84255 -0.00008 -0.00020 0.00077 0.00057 3.84312 R6 2.05541 0.00006 -0.00000 0.00007 0.00006 2.05548 R7 2.88698 -0.00012 0.00001 -0.00033 -0.00032 2.88666 R8 2.07211 -0.00003 -0.00003 -0.00017 -0.00020 2.07191 R9 2.06372 -0.00001 -0.00003 -0.00005 -0.00007 2.06365 R10 2.06332 -0.00002 -0.00001 -0.00004 -0.00005 2.06327 R11 2.06251 -0.00001 0.00004 -0.00007 -0.00002 2.06248 R12 2.06589 -0.00001 -0.00004 0.00002 -0.00002 2.06586 R13 2.62901 -0.00006 0.00000 -0.00021 -0.00021 2.62880 R14 2.04946 0.00000 -0.00000 0.00002 0.00002 2.04948 R15 2.62619 -0.00001 0.00001 -0.00003 -0.00002 2.62617 R16 2.04753 -0.00000 -0.00000 0.00000 -0.00000 2.04753 R17 2.63207 0.00004 -0.00001 0.00009 0.00008 2.63215 R18 2.04742 -0.00001 -0.00000 -0.00003 -0.00003 2.04739 R19 2.62315 -0.00001 0.00000 -0.00002 -0.00001 2.62313 R20 2.04764 0.00000 -0.00000 0.00001 0.00001 2.04765 R21 2.04709 0.00001 0.00001 -0.00001 0.00000 2.04709 A1 2.08556 0.00002 0.00006 0.00003 0.00009 2.08565 A2 2.12618 -0.00001 -0.00009 0.00022 0.00013 2.12631 A3 2.07114 -0.00001 0.00003 -0.00021 -0.00019 2.07095 A4 2.02396 -0.00021 0.00032 -0.00052 -0.00022 2.02374 A5 1.91770 -0.00079 -0.00172 -0.00078 -0.00250 1.91520 A6 1.90739 0.00078 0.00187 -0.00004 0.00183 1.90921 A7 1.91018 0.00017 -0.00037 0.00064 0.00026 1.91044 A8 1.91884 0.00015 -0.00006 0.00160 0.00152 1.92036 A9 1.76855 -0.00007 -0.00006 -0.00095 -0.00099 1.76756 A10 1.99046 -0.00009 -0.00049 -0.00034 -0.00084 1.98962 A11 1.85401 0.00001 0.00018 0.00088 0.00105 1.85506 A12 1.92174 0.00011 0.00035 -0.00033 -0.00001 1.92174 A13 1.90233 0.00077 0.00212 -0.00045 0.00168 1.90401 A14 1.93268 -0.00072 -0.00196 -0.00001 -0.00197 1.93072 A15 1.85601 -0.00002 -0.00001 0.00034 0.00035 1.85636 A16 1.92994 -0.00005 0.00013 -0.00035 -0.00022 1.92972 A17 1.94423 0.00012 -0.00003 0.00047 0.00044 1.94467 A18 1.93731 -0.00003 -0.00011 0.00025 0.00014 1.93745 A19 1.88448 -0.00003 -0.00006 -0.00016 -0.00022 1.88426 A20 1.88023 0.00002 0.00004 -0.00015 -0.00011 1.88012 A21 1.88537 -0.00003 0.00004 -0.00008 -0.00004 1.88533 A22 2.10867 0.00003 -0.00003 0.00027 0.00023 2.10890 A23 2.08550 -0.00004 0.00003 -0.00039 -0.00036 2.08514 A24 2.08901 0.00002 0.00001 0.00012 0.00013 2.08914 A25 2.09470 0.00000 0.00001 -0.00004 -0.00003 2.09467 A26 2.09102 -0.00002 0.00001 -0.00013 -0.00012 2.09090 A27 2.09746 0.00002 -0.00002 0.00017 0.00016 2.09762 A28 2.08822 -0.00002 0.00002 -0.00015 -0.00013 2.08810 A29 2.09755 0.00006 -0.00004 0.00045 0.00041 2.09796 A30 2.09741 -0.00004 0.00002 -0.00030 -0.00029 2.09712 A31 2.09861 0.00001 -0.00003 0.00016 0.00013 2.09874 A32 2.09474 -0.00002 0.00002 -0.00019 -0.00018 2.09456 A33 2.08983 0.00001 0.00001 0.00004 0.00005 2.08988 A34 2.10500 -0.00001 0.00001 -0.00002 -0.00002 2.10499 A35 2.09125 0.00003 -0.00004 0.00032 0.00028 2.09154 A36 2.08682 -0.00002 0.00004 -0.00029 -0.00025 2.08656 D1 2.27109 0.00045 0.00234 0.00691 0.00926 2.28034 D2 -1.83506 -0.00016 0.00060 0.00672 0.00733 -1.82772 D3 0.09100 -0.00024 0.00067 0.00518 0.00583 0.09683 D4 -0.84346 0.00043 0.00235 0.00553 0.00789 -0.83557 D5 1.33359 -0.00017 0.00061 0.00534 0.00596 1.33955 D6 -3.02355 -0.00026 0.00068 0.00380 0.00446 -3.01909 D7 -3.10747 -0.00001 0.00001 -0.00124 -0.00123 -3.10870 D8 0.03508 -0.00001 -0.00001 -0.00132 -0.00132 0.03376 D9 0.00793 0.00001 -0.00000 0.00010 0.00010 0.00803 D10 -3.13270 0.00001 -0.00001 0.00002 0.00001 -3.13269 D11 3.10887 0.00000 0.00001 0.00103 0.00103 3.10990 D12 -0.04878 0.00002 0.00012 0.00167 0.00179 -0.04699 D13 -0.00589 -0.00001 0.00001 -0.00034 -0.00033 -0.00622 D14 3.11964 0.00000 0.00012 0.00030 0.00042 3.12007 D15 -2.82744 -0.00184 0.00000 0.00000 -0.00000 -2.82744 D16 -0.73181 -0.00093 0.00247 -0.00017 0.00231 -0.72951 D17 1.27089 -0.00090 0.00273 0.00054 0.00327 1.27417 D18 1.27485 -0.00075 0.00241 0.00092 0.00333 1.27818 D19 -2.91271 0.00017 0.00489 0.00076 0.00564 -2.90707 D20 -0.91001 0.00020 0.00514 0.00146 0.00661 -0.90340 D21 -0.65323 -0.00082 0.00271 0.00089 0.00359 -0.64963 D22 1.44239 0.00009 0.00518 0.00072 0.00590 1.44830 D23 -2.83809 0.00012 0.00544 0.00143 0.00687 -2.83122 D24 3.09943 0.00033 0.00193 0.00260 0.00453 3.10396 D25 -1.08810 0.00033 0.00192 0.00247 0.00439 -1.08372 D26 1.01365 0.00036 0.00187 0.00286 0.00472 1.01837 D27 1.03116 -0.00016 0.00055 0.00202 0.00257 1.03373 D28 3.12681 -0.00016 0.00054 0.00189 0.00242 3.12924 D29 -1.05462 -0.00013 0.00050 0.00227 0.00276 -1.05186 D30 -1.00471 -0.00018 0.00038 0.00189 0.00228 -1.00243 D31 1.09094 -0.00018 0.00037 0.00176 0.00214 1.09308 D32 -3.09049 -0.00015 0.00032 0.00214 0.00248 -3.08802 D33 -0.00477 0.00000 -0.00002 0.00013 0.00012 -0.00466 D34 3.13954 -0.00001 -0.00001 -0.00022 -0.00024 3.13930 D35 3.13585 0.00000 -0.00001 0.00022 0.00021 3.13606 D36 -0.00302 -0.00001 -0.00000 -0.00014 -0.00014 -0.00317 D37 -0.00054 -0.00000 0.00003 -0.00014 -0.00011 -0.00065 D38 -3.13869 -0.00001 0.00001 -0.00045 -0.00044 -3.13913 D39 3.13832 0.00000 0.00003 0.00022 0.00025 3.13857 D40 0.00017 -0.00000 0.00000 -0.00009 -0.00009 0.00009 D41 0.00255 -0.00000 -0.00002 -0.00010 -0.00012 0.00243 D42 -3.13546 -0.00001 -0.00003 -0.00037 -0.00040 -3.13585 D43 3.14070 0.00000 0.00000 0.00021 0.00021 3.14091 D44 0.00269 -0.00000 -0.00001 -0.00005 -0.00006 0.00263 D45 0.00072 0.00001 -0.00000 0.00035 0.00035 0.00107 D46 -3.12486 -0.00001 -0.00011 -0.00030 -0.00041 -3.12527 D47 3.13874 0.00001 0.00001 0.00061 0.00062 3.13936 D48 0.01316 -0.00000 -0.00010 -0.00004 -0.00014 0.01302 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.017454 0.001800 NO RMS Displacement 0.005769 0.001200 NO Predicted change in Energy=-2.545704D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164692 0.119850 -0.382725 2 6 0 0.585511 0.527612 0.996733 3 6 0 2.027345 0.203574 1.378353 4 6 0 2.292101 0.227079 2.882605 5 1 0 3.327109 -0.048756 3.094211 6 1 0 2.115397 1.218665 3.302995 7 1 0 1.645110 -0.482179 3.405537 8 6 0 -1.021642 -0.594713 -0.556315 9 6 0 -1.418942 -1.020844 -1.819536 10 6 0 -0.634291 -0.731566 -2.929462 11 6 0 0.548430 -0.013640 -2.768696 12 6 0 0.944033 0.408776 -1.506995 13 1 0 1.858160 0.979507 -1.396901 14 1 0 1.162108 0.219838 -3.630676 15 1 0 -0.941953 -1.059987 -3.915011 16 1 0 -2.342063 -1.576309 -1.934800 17 1 0 -1.640508 -0.818842 0.305654 18 1 0 2.228039 -0.803684 0.994598 19 1 0 2.713526 0.873949 0.856536 20 35 0 0.245701 2.515514 1.258809 21 1 0 -0.098302 0.097185 1.724915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498753 0.000000 3 C 2.564738 1.526277 0.000000 4 C 3.898685 2.561109 1.527554 0.000000 5 H 4.703018 3.499710 2.167308 1.091835 0.000000 6 H 4.312444 2.852534 2.177707 1.091419 1.765841 7 H 4.111570 2.818646 2.173899 1.093207 1.764624 8 C 1.395752 2.500902 3.698179 4.845865 5.704037 9 C 2.423532 3.787733 4.858249 6.118764 6.900352 10 C 2.801635 4.299821 5.149376 6.577454 7.241792 11 C 2.420317 3.804312 4.408219 5.919083 6.488140 12 C 1.398154 2.532058 3.088836 4.595529 5.201873 13 H 2.152997 2.748332 2.886647 4.366764 4.835827 14 H 3.399121 4.673340 5.083235 6.610580 7.069899 15 H 3.885065 5.383201 6.199437 7.636964 8.269018 16 H 3.401429 4.646618 5.765127 6.923516 7.730710 17 H 2.147966 2.691782 3.955902 4.816642 5.748591 18 H 2.647136 2.114297 1.096409 2.152010 2.487216 19 H 2.932743 2.160567 1.092035 2.168178 2.497009 20 Br 2.905237 2.033693 2.921235 3.472953 4.408997 21 H 2.124106 1.087712 2.156339 2.659162 3.691843 6 7 8 9 10 6 H 0.000000 7 H 1.767641 0.000000 8 C 5.293735 4.777081 0.000000 9 C 6.614172 6.081115 1.391101 0.000000 10 C 7.085740 6.737216 2.408443 1.389710 0.000000 11 C 6.390571 6.288354 2.774419 2.405393 1.392872 12 C 5.016375 5.041655 2.403053 2.779415 2.411411 13 H 4.713002 5.024473 3.387921 3.862566 3.389517 14 H 7.069810 7.087624 3.857973 3.388412 2.150330 15 H 8.163287 7.785704 3.391706 2.149434 1.083431 16 H 7.423970 6.753804 2.146454 1.083504 2.149286 17 H 5.219417 4.529670 1.084536 2.146236 3.389110 18 H 3.071039 2.501160 3.606858 4.611613 4.857611 19 H 2.541997 3.078637 4.254949 5.275309 5.302767 20 Br 3.058803 3.943723 3.817636 4.975246 5.372107 21 H 2.940836 2.489908 2.556421 3.944263 4.757872 11 12 13 14 15 11 C 0.000000 12 C 1.388102 0.000000 13 H 2.140924 1.083274 0.000000 14 H 1.083569 2.143193 2.459946 0.000000 15 H 2.151771 3.393044 4.282645 2.479086 0.000000 16 H 3.390025 3.862902 4.946050 4.287349 2.479544 17 H 3.858942 3.387122 4.286424 4.942490 4.284874 18 H 4.196145 3.062139 3.005969 4.855612 5.849684 19 H 4.314831 2.988941 2.412628 4.792685 6.314293 20 Br 4.765403 3.546221 3.465853 5.478777 6.400246 21 H 4.541265 3.410102 3.788400 5.503275 5.818897 16 17 18 19 20 16 H 0.000000 17 H 2.466895 0.000000 18 H 5.483079 3.929444 0.000000 19 H 6.273301 4.703894 1.751916 0.000000 20 Br 5.799886 3.947685 3.875118 2.991106 0.000000 21 H 4.607446 2.287314 2.599382 3.043653 2.486747 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5564536 0.5498076 0.4819378 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 741.3484633792 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.17D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.002908 -0.003888 -0.000990 Rot= 1.000000 -0.000207 0.000084 -0.000686 Ang= -0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83660857 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000526421 0.001634389 -0.000666891 2 6 -0.000603372 -0.001624606 0.000887882 3 6 -0.000351155 -0.001793145 -0.000114369 4 6 0.000407494 0.001742179 -0.000119703 5 1 0.000009505 -0.000001001 0.000011239 6 1 0.000009437 -0.000005065 -0.000000010 7 1 0.000000704 -0.000008358 0.000002427 8 6 -0.000000148 -0.000011234 -0.000014024 9 6 0.000007932 0.000010913 0.000004383 10 6 -0.000017257 -0.000006704 -0.000003717 11 6 -0.000002516 -0.000001838 -0.000003072 12 6 0.000010549 0.000004594 0.000033248 13 1 0.000004275 0.000001675 -0.000005931 14 1 -0.000000839 0.000003029 -0.000002498 15 1 0.000009079 0.000005932 -0.000002722 16 1 0.000000604 -0.000002861 0.000004259 17 1 0.000000287 0.000006664 0.000004114 18 1 0.000010466 0.000022794 0.000006128 19 1 -0.000012559 0.000013100 -0.000022816 20 35 -0.000006946 -0.000003146 0.000002751 21 1 -0.000001960 0.000012689 -0.000000677 ------------------------------------------------------------------- Cartesian Forces: Max 0.001793145 RMS 0.000467291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001648315 RMS 0.000272192 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 34 out of 61 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= -2.63D-06 DEPred=-2.55D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-02 DXNew= 1.3931D+00 7.4659D-02 Trust test= 1.03D+00 RLast= 2.49D-02 DXMaxT set to 8.28D-01 ITU= 1 1 0 Eigenvalues --- 0.00152 0.00239 0.01375 0.01647 0.02043 Eigenvalues --- 0.02104 0.02194 0.02238 0.02289 0.02551 Eigenvalues --- 0.02709 0.02857 0.03327 0.04270 0.05247 Eigenvalues --- 0.05510 0.05685 0.07990 0.09740 0.11340 Eigenvalues --- 0.12194 0.12685 0.14294 0.14623 0.15229 Eigenvalues --- 0.15722 0.15894 0.15991 0.16596 0.17934 Eigenvalues --- 0.21090 0.21893 0.22155 0.22221 0.22924 Eigenvalues --- 0.23637 0.28384 0.30882 0.31706 0.32957 Eigenvalues --- 0.33901 0.34663 0.34732 0.34821 0.35191 Eigenvalues --- 0.35267 0.35461 0.35576 0.35597 0.35645 Eigenvalues --- 0.36031 0.42569 0.42728 0.46219 0.47282 Eigenvalues --- 0.483141000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.90411304D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06449 -0.06449 Iteration 1 RMS(Cart)= 0.00057137 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83223 0.00000 -0.00002 0.00003 0.00001 2.83224 R2 2.63759 -0.00000 0.00001 -0.00000 0.00000 2.63759 R3 2.64213 -0.00001 -0.00000 -0.00002 -0.00002 2.64211 R4 2.88424 0.00001 0.00002 0.00004 0.00005 2.88430 R5 3.84312 -0.00000 0.00004 0.00000 0.00004 3.84316 R6 2.05548 -0.00000 0.00000 -0.00002 -0.00001 2.05546 R7 2.88666 -0.00000 -0.00002 -0.00001 -0.00003 2.88662 R8 2.07191 -0.00002 -0.00001 -0.00006 -0.00007 2.07184 R9 2.06365 0.00001 -0.00000 0.00003 0.00003 2.06368 R10 2.06327 0.00001 -0.00000 0.00003 0.00003 2.06330 R11 2.06248 -0.00001 -0.00000 -0.00001 -0.00001 2.06247 R12 2.06586 0.00001 -0.00000 0.00002 0.00002 2.06588 R13 2.62880 -0.00001 -0.00001 -0.00001 -0.00003 2.62877 R14 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R15 2.62617 0.00000 -0.00000 0.00001 0.00001 2.62618 R16 2.04753 0.00000 -0.00000 0.00000 0.00000 2.04753 R17 2.63215 0.00000 0.00000 -0.00000 0.00000 2.63215 R18 2.04739 -0.00000 -0.00000 -0.00000 -0.00001 2.04738 R19 2.62313 0.00001 -0.00000 0.00003 0.00003 2.62316 R20 2.04765 0.00000 0.00000 0.00001 0.00001 2.04765 R21 2.04709 0.00000 0.00000 0.00000 0.00000 2.04709 A1 2.08565 0.00002 0.00001 0.00006 0.00006 2.08572 A2 2.12631 -0.00003 0.00001 -0.00008 -0.00008 2.12623 A3 2.07095 0.00001 -0.00001 0.00002 0.00001 2.07096 A4 2.02374 -0.00003 -0.00001 -0.00004 -0.00006 2.02368 A5 1.91520 -0.00061 -0.00016 0.00012 -0.00004 1.91516 A6 1.90921 0.00062 0.00012 -0.00005 0.00007 1.90929 A7 1.91044 -0.00004 0.00002 0.00001 0.00003 1.91047 A8 1.92036 0.00007 0.00010 0.00001 0.00011 1.92047 A9 1.76756 -0.00001 -0.00006 -0.00007 -0.00013 1.76743 A10 1.98962 0.00001 -0.00005 0.00014 0.00009 1.98970 A11 1.85506 -0.00000 0.00007 0.00006 0.00013 1.85519 A12 1.92174 0.00001 -0.00000 -0.00026 -0.00026 1.92148 A13 1.90401 0.00065 0.00011 -0.00007 0.00004 1.90405 A14 1.93072 -0.00061 -0.00013 0.00016 0.00004 1.93075 A15 1.85636 -0.00001 0.00002 -0.00006 -0.00003 1.85632 A16 1.92972 0.00001 -0.00001 0.00007 0.00006 1.92977 A17 1.94467 0.00000 0.00003 0.00000 0.00003 1.94470 A18 1.93745 -0.00000 0.00001 0.00001 0.00002 1.93747 A19 1.88426 -0.00001 -0.00001 -0.00008 -0.00009 1.88417 A20 1.88012 -0.00001 -0.00001 -0.00004 -0.00005 1.88007 A21 1.88533 0.00000 -0.00000 0.00003 0.00003 1.88536 A22 2.10890 0.00000 0.00001 -0.00001 0.00001 2.10891 A23 2.08514 -0.00001 -0.00002 -0.00003 -0.00005 2.08509 A24 2.08914 0.00001 0.00001 0.00003 0.00004 2.08918 A25 2.09467 0.00000 -0.00000 0.00001 0.00000 2.09467 A26 2.09090 -0.00000 -0.00001 -0.00002 -0.00003 2.09087 A27 2.09762 0.00000 0.00001 0.00001 0.00002 2.09764 A28 2.08810 -0.00000 -0.00001 -0.00001 -0.00002 2.08807 A29 2.09796 0.00001 0.00003 0.00005 0.00008 2.09804 A30 2.09712 -0.00001 -0.00002 -0.00004 -0.00006 2.09706 A31 2.09874 0.00000 0.00001 0.00002 0.00002 2.09876 A32 2.09456 -0.00000 -0.00001 -0.00001 -0.00002 2.09454 A33 2.08988 -0.00000 0.00000 -0.00001 -0.00001 2.08987 A34 2.10499 -0.00001 -0.00000 -0.00003 -0.00003 2.10496 A35 2.09154 0.00001 0.00002 0.00006 0.00008 2.09162 A36 2.08656 -0.00000 -0.00002 -0.00004 -0.00005 2.08651 D1 2.28034 0.00039 0.00060 0.00028 0.00088 2.28123 D2 -1.82772 -0.00019 0.00047 0.00037 0.00085 -1.82688 D3 0.09683 -0.00020 0.00038 0.00034 0.00071 0.09754 D4 -0.83557 0.00040 0.00051 0.00034 0.00085 -0.83472 D5 1.33955 -0.00019 0.00038 0.00043 0.00082 1.34036 D6 -3.01909 -0.00020 0.00029 0.00039 0.00068 -3.01841 D7 -3.10870 0.00000 -0.00008 0.00002 -0.00006 -3.10877 D8 0.03376 0.00000 -0.00009 0.00011 0.00002 0.03378 D9 0.00803 -0.00000 0.00001 -0.00004 -0.00004 0.00799 D10 -3.13269 0.00000 0.00000 0.00005 0.00005 -3.13264 D11 3.10990 0.00000 0.00007 0.00003 0.00010 3.11000 D12 -0.04699 -0.00000 0.00012 -0.00005 0.00006 -0.04693 D13 -0.00622 0.00000 -0.00002 0.00009 0.00007 -0.00616 D14 3.12007 0.00000 0.00003 0.00001 0.00003 3.12010 D15 -2.82744 -0.00165 -0.00000 0.00000 0.00000 -2.82744 D16 -0.72951 -0.00084 0.00015 0.00004 0.00019 -0.72931 D17 1.27417 -0.00084 0.00021 -0.00012 0.00009 1.27426 D18 1.27818 -0.00077 0.00021 -0.00015 0.00007 1.27825 D19 -2.90707 0.00004 0.00036 -0.00010 0.00026 -2.90681 D20 -0.90340 0.00004 0.00043 -0.00026 0.00016 -0.90324 D21 -0.64963 -0.00077 0.00023 -0.00008 0.00015 -0.64948 D22 1.44830 0.00004 0.00038 -0.00004 0.00034 1.44864 D23 -2.83122 0.00004 0.00044 -0.00020 0.00024 -2.83097 D24 3.10396 0.00031 0.00029 -0.00022 0.00007 3.10403 D25 -1.08372 0.00031 0.00028 -0.00026 0.00002 -1.08370 D26 1.01837 0.00031 0.00030 -0.00022 0.00009 1.01846 D27 1.03373 -0.00014 0.00017 -0.00034 -0.00017 1.03356 D28 3.12924 -0.00015 0.00016 -0.00039 -0.00023 3.12901 D29 -1.05186 -0.00014 0.00018 -0.00034 -0.00016 -1.05202 D30 -1.00243 -0.00017 0.00015 -0.00033 -0.00018 -1.00261 D31 1.09308 -0.00017 0.00014 -0.00037 -0.00023 1.09285 D32 -3.08802 -0.00017 0.00016 -0.00033 -0.00017 -3.08818 D33 -0.00466 0.00000 0.00001 -0.00002 -0.00001 -0.00467 D34 3.13930 -0.00000 -0.00002 -0.00003 -0.00005 3.13925 D35 3.13606 -0.00000 0.00001 -0.00011 -0.00010 3.13596 D36 -0.00317 -0.00000 -0.00001 -0.00013 -0.00014 -0.00330 D37 -0.00065 0.00000 -0.00001 0.00004 0.00003 -0.00062 D38 -3.13913 -0.00000 -0.00003 0.00004 0.00001 -3.13913 D39 3.13857 0.00000 0.00002 0.00005 0.00007 3.13864 D40 0.00009 0.00000 -0.00001 0.00005 0.00005 0.00013 D41 0.00243 -0.00000 -0.00001 0.00001 0.00000 0.00243 D42 -3.13585 0.00000 -0.00003 0.00003 0.00001 -3.13585 D43 3.14091 0.00000 0.00001 0.00001 0.00002 3.14094 D44 0.00263 0.00000 -0.00000 0.00003 0.00003 0.00266 D45 0.00107 -0.00000 0.00002 -0.00007 -0.00005 0.00101 D46 -3.12527 -0.00000 -0.00003 0.00001 -0.00002 -3.12529 D47 3.13936 -0.00000 0.00004 -0.00010 -0.00006 3.13930 D48 0.01302 -0.00000 -0.00001 -0.00001 -0.00002 0.01300 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001886 0.001800 NO RMS Displacement 0.000571 0.001200 YES Predicted change in Energy=-2.416312D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164564 0.119629 -0.382614 2 6 0 0.585305 0.527358 0.996880 3 6 0 2.027342 0.203832 1.378282 4 6 0 2.292389 0.227157 2.882466 5 1 0 3.327575 -0.048229 3.093870 6 1 0 2.115364 1.218573 3.303112 7 1 0 1.645850 -0.482521 3.405406 8 6 0 -1.022004 -0.594493 -0.556429 9 6 0 -1.419225 -1.020487 -1.819705 10 6 0 -0.634269 -0.731504 -2.929498 11 6 0 0.548699 -0.014035 -2.768495 12 6 0 0.944258 0.408224 -1.506713 13 1 0 1.858607 0.978583 -1.396518 14 1 0 1.162617 0.219219 -3.630369 15 1 0 -0.941805 -1.059779 -3.915131 16 1 0 -2.342515 -1.575647 -1.935100 17 1 0 -1.641126 -0.818288 0.305446 18 1 0 2.228588 -0.803159 0.994223 19 1 0 2.712974 0.874774 0.856438 20 35 0 0.244703 2.515113 1.259195 21 1 0 -0.098331 0.096707 1.725084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498756 0.000000 3 C 2.564720 1.526305 0.000000 4 C 3.898712 2.561189 1.527536 0.000000 5 H 4.703058 3.499816 2.167345 1.091851 0.000000 6 H 4.312525 2.852641 2.177709 1.091414 1.765793 7 H 4.111677 2.818796 2.173902 1.093216 1.764615 8 C 1.395753 2.500952 3.698505 4.846268 5.704553 9 C 2.423526 3.787758 4.858487 6.119077 6.900769 10 C 2.801639 4.299830 5.149369 6.577484 7.241826 11 C 2.420301 3.804274 4.407903 5.918783 6.487730 12 C 1.398144 2.531999 3.088372 4.595121 5.201338 13 H 2.153040 2.748318 2.885866 4.366064 4.834851 14 H 3.399109 4.673294 5.082772 6.610104 7.069227 15 H 3.885065 5.383208 6.199417 7.636986 8.269035 16 H 3.401414 4.646640 5.765474 6.923971 7.731330 17 H 2.147936 2.691809 3.956433 4.817315 5.749459 18 H 2.647153 2.114394 1.096372 2.151995 2.487208 19 H 2.932557 2.160416 1.092051 2.168200 2.497152 20 Br 2.905220 2.033713 2.921301 3.473150 4.409178 21 H 2.124155 1.087704 2.156440 2.659340 3.692074 6 7 8 9 10 6 H 0.000000 7 H 1.767662 0.000000 8 C 5.293991 4.777669 0.000000 9 C 6.614375 6.081601 1.391086 0.000000 10 C 7.085810 6.737355 2.408437 1.389715 0.000000 11 C 6.390475 6.288106 2.774397 2.405384 1.392874 12 C 5.016231 5.041287 2.403053 2.779429 2.411441 13 H 4.712752 5.023800 3.387954 3.862583 3.389522 14 H 7.069625 7.087178 3.857953 3.388404 2.150324 15 H 8.163345 7.785850 3.391726 2.149485 1.083428 16 H 7.424231 6.754479 2.146426 1.083505 2.149304 17 H 5.219771 4.530640 1.084539 2.146250 3.389123 18 H 3.071023 2.501239 3.607550 4.612154 4.857641 19 H 2.541957 3.078676 4.254997 5.275303 5.302592 20 Br 3.059082 3.944014 3.817157 4.974811 5.371989 21 H 2.940952 2.490211 2.556606 3.944415 4.757973 11 12 13 14 15 11 C 0.000000 12 C 1.388115 0.000000 13 H 2.140904 1.083276 0.000000 14 H 1.083572 2.143203 2.459904 0.000000 15 H 2.151734 3.393044 4.282597 2.479015 0.000000 16 H 3.390029 3.862918 4.946067 4.287357 2.479643 17 H 3.858921 3.387102 4.286438 4.942472 4.284932 18 H 4.195569 3.061313 3.004519 4.854731 5.849702 19 H 4.314419 2.988396 2.411748 4.792161 6.314094 20 Br 4.765637 3.546633 3.466759 5.479191 6.400102 21 H 4.541274 3.410066 3.788365 5.503261 5.819016 16 17 18 19 20 16 H 0.000000 17 H 2.466898 0.000000 18 H 5.483854 3.930564 0.000000 19 H 6.273374 4.704066 1.751877 0.000000 20 Br 5.799270 3.946840 3.875170 2.990867 0.000000 21 H 4.607611 2.287532 2.599706 3.043579 2.486647 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5563346 0.5498329 0.4819396 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 741.3467681503 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.17D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.000333 -0.000419 0.000101 Rot= 1.000000 -0.000052 0.000005 -0.000105 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) = -2923.83660860 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000536491 0.001639493 -0.000657555 2 6 -0.000601522 -0.001638892 0.000892857 3 6 -0.000352457 -0.001743300 -0.000130541 4 6 0.000413358 0.001736641 -0.000104561 5 1 0.000001598 -0.000001772 0.000001212 6 1 0.000001476 -0.000002037 -0.000000141 7 1 0.000000978 -0.000002713 -0.000000885 8 6 0.000002051 -0.000002003 0.000000031 9 6 0.000001229 0.000003291 -0.000001918 10 6 -0.000004041 -0.000000410 0.000000804 11 6 -0.000000756 -0.000000424 -0.000002154 12 6 0.000002047 0.000004030 0.000008655 13 1 0.000000283 -0.000000229 -0.000001098 14 1 -0.000000975 0.000001800 -0.000000546 15 1 0.000001839 0.000002056 -0.000000944 16 1 0.000000211 -0.000000748 0.000001248 17 1 -0.000000098 0.000001372 0.000000465 18 1 0.000002701 0.000002544 0.000000375 19 1 -0.000002535 0.000002162 -0.000007118 20 35 -0.000000756 -0.000001933 0.000002473 21 1 -0.000001121 0.000001071 -0.000000657 ------------------------------------------------------------------- Cartesian Forces: Max 0.001743300 RMS 0.000465159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001646316 RMS 0.000271739 Search for a local minimum. Step number 4 out of a maximum of 115 on scan point 34 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.87D-08 DEPred=-2.42D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 2.17D-03 DXMaxT set to 8.28D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00152 0.00239 0.01403 0.01647 0.02042 Eigenvalues --- 0.02082 0.02194 0.02238 0.02289 0.02555 Eigenvalues --- 0.02710 0.02857 0.03327 0.04240 0.05252 Eigenvalues --- 0.05503 0.05632 0.07916 0.09537 0.10779 Eigenvalues --- 0.11836 0.12579 0.14267 0.14609 0.15161 Eigenvalues --- 0.15673 0.15894 0.15990 0.16587 0.17969 Eigenvalues --- 0.21099 0.21861 0.22148 0.22172 0.22491 Eigenvalues --- 0.22930 0.28372 0.31198 0.31647 0.32927 Eigenvalues --- 0.33803 0.34607 0.34752 0.34780 0.35195 Eigenvalues --- 0.35262 0.35461 0.35576 0.35598 0.35646 Eigenvalues --- 0.36020 0.42515 0.42621 0.46225 0.47285 Eigenvalues --- 0.482911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-9.61120100D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.18142 -0.18803 0.00661 Iteration 1 RMS(Cart)= 0.00008356 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83224 0.00000 0.00000 0.00001 0.00001 2.83225 R2 2.63759 -0.00000 -0.00000 -0.00001 -0.00001 2.63758 R3 2.64211 -0.00000 -0.00000 -0.00000 -0.00000 2.64211 R4 2.88430 0.00000 0.00001 -0.00000 0.00001 2.88430 R5 3.84316 -0.00000 0.00000 -0.00002 -0.00002 3.84314 R6 2.05546 -0.00000 -0.00000 0.00000 -0.00000 2.05546 R7 2.88662 -0.00000 -0.00000 -0.00002 -0.00002 2.88660 R8 2.07184 -0.00000 -0.00001 0.00000 -0.00001 2.07183 R9 2.06368 0.00000 0.00001 0.00000 0.00001 2.06369 R10 2.06330 0.00000 0.00001 0.00000 0.00001 2.06331 R11 2.06247 -0.00000 -0.00000 -0.00000 -0.00000 2.06247 R12 2.06588 0.00000 0.00000 -0.00000 0.00000 2.06588 R13 2.62877 -0.00000 -0.00000 0.00000 -0.00000 2.62877 R14 2.04948 0.00000 0.00000 -0.00000 0.00000 2.04948 R15 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R16 2.04753 0.00000 0.00000 0.00000 0.00000 2.04753 R17 2.63215 0.00000 0.00000 0.00000 0.00000 2.63215 R18 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 R19 2.62316 0.00000 0.00000 0.00000 0.00001 2.62317 R20 2.04765 0.00000 0.00000 0.00000 0.00000 2.04766 R21 2.04709 -0.00000 0.00000 -0.00000 -0.00000 2.04709 A1 2.08572 0.00000 0.00001 0.00000 0.00001 2.08573 A2 2.12623 -0.00001 -0.00001 -0.00001 -0.00002 2.12621 A3 2.07096 0.00000 0.00000 0.00000 0.00001 2.07097 A4 2.02368 -0.00000 -0.00001 -0.00002 -0.00003 2.02365 A5 1.91516 -0.00061 0.00001 0.00001 0.00002 1.91518 A6 1.90929 0.00061 0.00000 -0.00000 -0.00000 1.90928 A7 1.91047 -0.00005 0.00000 0.00001 0.00001 1.91048 A8 1.92047 0.00006 0.00001 0.00002 0.00003 1.92050 A9 1.76743 -0.00000 -0.00002 -0.00001 -0.00002 1.76740 A10 1.98970 -0.00001 0.00002 -0.00000 0.00002 1.98972 A11 1.85519 -0.00001 0.00002 0.00001 0.00003 1.85521 A12 1.92148 0.00003 -0.00005 -0.00002 -0.00007 1.92141 A13 1.90405 0.00066 -0.00000 0.00000 -0.00000 1.90405 A14 1.93075 -0.00062 0.00002 0.00002 0.00004 1.93080 A15 1.85632 -0.00001 -0.00001 -0.00001 -0.00002 1.85630 A16 1.92977 0.00000 0.00001 0.00000 0.00001 1.92978 A17 1.94470 0.00000 0.00000 0.00001 0.00001 1.94471 A18 1.93747 -0.00000 0.00000 -0.00002 -0.00001 1.93745 A19 1.88417 -0.00000 -0.00001 0.00001 -0.00001 1.88416 A20 1.88007 -0.00000 -0.00001 -0.00001 -0.00002 1.88005 A21 1.88536 0.00000 0.00001 0.00000 0.00001 1.88537 A22 2.10891 -0.00000 0.00000 -0.00000 -0.00000 2.10891 A23 2.08509 -0.00000 -0.00001 -0.00000 -0.00001 2.08508 A24 2.08918 0.00000 0.00001 0.00000 0.00001 2.08919 A25 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A26 2.09087 -0.00000 -0.00000 -0.00001 -0.00001 2.09086 A27 2.09764 0.00000 0.00000 0.00001 0.00001 2.09765 A28 2.08807 -0.00000 -0.00000 -0.00000 -0.00000 2.08807 A29 2.09804 0.00000 0.00001 0.00001 0.00002 2.09807 A30 2.09706 -0.00000 -0.00001 -0.00001 -0.00002 2.09704 A31 2.09876 0.00000 0.00000 0.00000 0.00000 2.09877 A32 2.09454 -0.00000 -0.00000 -0.00000 -0.00001 2.09454 A33 2.08987 0.00000 -0.00000 0.00000 0.00000 2.08988 A34 2.10496 -0.00000 -0.00001 -0.00000 -0.00001 2.10495 A35 2.09162 0.00000 0.00001 0.00001 0.00002 2.09164 A36 2.08651 -0.00000 -0.00001 -0.00000 -0.00001 2.08650 D1 2.28123 0.00039 0.00010 0.00000 0.00010 2.28133 D2 -1.82688 -0.00020 0.00010 0.00000 0.00011 -1.82677 D3 0.09754 -0.00020 0.00009 -0.00001 0.00009 0.09762 D4 -0.83472 0.00039 0.00010 -0.00000 0.00010 -0.83462 D5 1.34036 -0.00020 0.00011 -0.00000 0.00011 1.34047 D6 -3.01841 -0.00020 0.00009 -0.00001 0.00009 -3.01832 D7 -3.10877 0.00000 -0.00000 0.00001 0.00000 -3.10877 D8 0.03378 0.00000 0.00001 0.00002 0.00003 0.03382 D9 0.00799 -0.00000 -0.00001 0.00001 -0.00000 0.00799 D10 -3.13264 0.00000 0.00001 0.00002 0.00003 -3.13261 D11 3.11000 -0.00000 0.00001 -0.00001 -0.00000 3.11000 D12 -0.04693 0.00000 -0.00000 0.00002 0.00002 -0.04691 D13 -0.00616 0.00000 0.00001 -0.00001 0.00000 -0.00616 D14 3.12010 0.00000 0.00000 0.00002 0.00002 3.12012 D15 -2.82744 -0.00165 0.00000 0.00000 0.00000 -2.82744 D16 -0.72931 -0.00084 0.00002 0.00000 0.00002 -0.72929 D17 1.27426 -0.00084 -0.00000 -0.00002 -0.00002 1.27424 D18 1.27825 -0.00077 -0.00001 -0.00000 -0.00001 1.27824 D19 -2.90681 0.00004 0.00001 0.00000 0.00001 -2.90680 D20 -0.90324 0.00004 -0.00001 -0.00002 -0.00003 -0.90327 D21 -0.64948 -0.00077 0.00000 -0.00001 -0.00000 -0.64949 D22 1.44864 0.00004 0.00002 -0.00000 0.00002 1.44866 D23 -2.83097 0.00004 -0.00000 -0.00002 -0.00002 -2.83099 D24 3.10403 0.00030 -0.00002 0.00000 -0.00001 3.10402 D25 -1.08370 0.00030 -0.00003 0.00002 -0.00000 -1.08370 D26 1.01846 0.00030 -0.00002 0.00002 0.00001 1.01847 D27 1.03356 -0.00014 -0.00005 -0.00001 -0.00005 1.03350 D28 3.12901 -0.00014 -0.00006 0.00001 -0.00005 3.12896 D29 -1.05202 -0.00014 -0.00005 0.00001 -0.00003 -1.05205 D30 -1.00261 -0.00016 -0.00005 -0.00001 -0.00005 -1.00266 D31 1.09285 -0.00016 -0.00006 0.00001 -0.00005 1.09280 D32 -3.08818 -0.00016 -0.00005 0.00001 -0.00003 -3.08821 D33 -0.00467 0.00000 -0.00000 0.00001 0.00000 -0.00467 D34 3.13925 -0.00000 -0.00001 -0.00002 -0.00003 3.13922 D35 3.13596 -0.00000 -0.00002 -0.00001 -0.00003 3.13593 D36 -0.00330 -0.00000 -0.00002 -0.00003 -0.00006 -0.00336 D37 -0.00062 -0.00000 0.00001 -0.00001 -0.00000 -0.00062 D38 -3.13913 -0.00000 0.00000 -0.00002 -0.00001 -3.13914 D39 3.13864 0.00000 0.00001 0.00002 0.00003 3.13866 D40 0.00013 0.00000 0.00001 0.00001 0.00002 0.00015 D41 0.00243 -0.00000 0.00000 0.00000 0.00000 0.00243 D42 -3.13585 0.00000 0.00000 0.00000 0.00001 -3.13584 D43 3.14094 0.00000 0.00000 0.00001 0.00001 3.14095 D44 0.00266 0.00000 0.00001 0.00001 0.00002 0.00268 D45 0.00101 0.00000 -0.00001 0.00001 -0.00000 0.00101 D46 -3.12529 -0.00000 -0.00000 -0.00002 -0.00002 -3.12531 D47 3.13930 -0.00000 -0.00001 0.00001 -0.00000 3.13929 D48 0.01300 -0.00000 -0.00000 -0.00002 -0.00003 0.01297 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000258 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-1.667739D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4988 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3958 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3981 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5263 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0337 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0877 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5275 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0964 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0921 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0914 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0932 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3911 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3897 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3929 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3881 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.5027 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.824 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.6574 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.9486 -DE/DX = 0.0 ! ! A5 A(1,2,20) 109.7308 -DE/DX = -0.0006 ! ! A6 A(1,2,21) 109.3941 -DE/DX = 0.0006 ! ! A7 A(3,2,20) 109.4617 -DE/DX = -0.0001 ! ! A8 A(3,2,21) 110.035 -DE/DX = 0.0001 ! ! A9 A(20,2,21) 101.266 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.0016 -DE/DX = 0.0 ! ! A11 A(2,3,18) 106.2945 -DE/DX = 0.0 ! ! A12 A(2,3,19) 110.0925 -DE/DX = 0.0 ! ! A13 A(4,3,18) 109.094 -DE/DX = 0.0007 ! ! A14 A(4,3,19) 110.6239 -DE/DX = -0.0006 ! ! A15 A(18,3,19) 106.3595 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.5678 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.4229 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.0086 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.9548 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.7201 -DE/DX = 0.0 ! ! A21 A(6,4,7) 108.023 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.8319 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.4667 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.7014 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.0159 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7981 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.1859 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.6378 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2091 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1528 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.2503 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0085 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.7409 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6052 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.841 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.548 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 130.7046 -DE/DX = 0.0004 ! ! D2 D(8,1,2,20) -104.6724 -DE/DX = -0.0002 ! ! D3 D(8,1,2,21) 5.5886 -DE/DX = -0.0002 ! ! D4 D(12,1,2,3) -47.8259 -DE/DX = 0.0004 ! ! D5 D(12,1,2,20) 76.7971 -DE/DX = -0.0002 ! ! D6 D(12,1,2,21) -172.9419 -DE/DX = -0.0002 ! ! D7 D(2,1,8,9) -178.1193 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.9357 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.4578 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.4872 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 178.1898 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -2.6888 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.3527 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 178.7687 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -162.0002 -DE/DX = -0.0016 ! ! D16 D(1,2,3,18) -41.7867 -DE/DX = -0.0008 ! ! D17 D(1,2,3,19) 73.0098 -DE/DX = -0.0008 ! ! D18 D(20,2,3,4) 73.2385 -DE/DX = -0.0008 ! ! D19 D(20,2,3,18) -166.548 -DE/DX = 0.0 ! ! D20 D(20,2,3,19) -51.7516 -DE/DX = 0.0 ! ! D21 D(21,2,3,4) -37.2127 -DE/DX = -0.0008 ! ! D22 D(21,2,3,18) 83.0008 -DE/DX = 0.0 ! ! D23 D(21,2,3,19) -162.2028 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) 177.8479 -DE/DX = 0.0003 ! ! D25 D(2,3,4,6) -62.0914 -DE/DX = 0.0003 ! ! D26 D(2,3,4,7) 58.3533 -DE/DX = 0.0003 ! ! D27 D(18,3,4,5) 59.2184 -DE/DX = -0.0001 ! ! D28 D(18,3,4,6) 179.279 -DE/DX = -0.0001 ! ! D29 D(18,3,4,7) -60.2762 -DE/DX = -0.0001 ! ! D30 D(19,3,4,5) -57.4452 -DE/DX = -0.0002 ! ! D31 D(19,3,4,6) 62.6154 -DE/DX = -0.0002 ! ! D32 D(19,3,4,7) -176.9398 -DE/DX = -0.0002 ! ! D33 D(1,8,9,10) -0.2675 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.8658 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.6774 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.1894 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.0355 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.8586 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.8307 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) 0.0076 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.1391 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.6708 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.9623 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.1524 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) 0.0581 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -179.0658 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.8686 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.7446 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01729867 RMS(Int)= 0.00824341 Iteration 2 RMS(Cart)= 0.00022872 RMS(Int)= 0.00824246 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00824246 Iteration 1 RMS(Cart)= 0.01127003 RMS(Int)= 0.00536235 Iteration 2 RMS(Cart)= 0.00734091 RMS(Int)= 0.00594078 Iteration 3 RMS(Cart)= 0.00478014 RMS(Int)= 0.00682390 Iteration 4 RMS(Cart)= 0.00311212 RMS(Int)= 0.00754136 Iteration 5 RMS(Cart)= 0.00202595 RMS(Int)= 0.00805216 Iteration 6 RMS(Cart)= 0.00131879 RMS(Int)= 0.00839963 Iteration 7 RMS(Cart)= 0.00085843 RMS(Int)= 0.00863134 Iteration 8 RMS(Cart)= 0.00055876 RMS(Int)= 0.00878430 Iteration 9 RMS(Cart)= 0.00036370 RMS(Int)= 0.00888472 Iteration 10 RMS(Cart)= 0.00023673 RMS(Int)= 0.00895043 Iteration 11 RMS(Cart)= 0.00015408 RMS(Int)= 0.00899335 Iteration 12 RMS(Cart)= 0.00010029 RMS(Int)= 0.00902134 Iteration 13 RMS(Cart)= 0.00006528 RMS(Int)= 0.00903959 Iteration 14 RMS(Cart)= 0.00004249 RMS(Int)= 0.00905147 Iteration 15 RMS(Cart)= 0.00002765 RMS(Int)= 0.00905922 Iteration 16 RMS(Cart)= 0.00001800 RMS(Int)= 0.00906426 Iteration 17 RMS(Cart)= 0.00001172 RMS(Int)= 0.00906754 Iteration 18 RMS(Cart)= 0.00000763 RMS(Int)= 0.00906967 Iteration 19 RMS(Cart)= 0.00000496 RMS(Int)= 0.00907106 Iteration 20 RMS(Cart)= 0.00000323 RMS(Int)= 0.00907197 Iteration 21 RMS(Cart)= 0.00000210 RMS(Int)= 0.00907256 Iteration 22 RMS(Cart)= 0.00000137 RMS(Int)= 0.00907294 Iteration 23 RMS(Cart)= 0.00000089 RMS(Int)= 0.00907319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174370 0.149473 -0.389835 2 6 0 0.599077 0.590149 0.978314 3 6 0 2.036236 0.257357 1.370054 4 6 0 2.267102 0.177026 2.878248 5 1 0 3.295661 -0.119372 3.093672 6 1 0 2.086146 1.139137 3.361157 7 1 0 1.604817 -0.561992 3.337399 8 6 0 -1.006599 -0.578834 -0.541691 9 6 0 -1.406951 -1.035083 -1.793397 10 6 0 -0.630844 -0.762645 -2.913566 11 6 0 0.546427 -0.031293 -2.774566 12 6 0 0.945146 0.421181 -1.524261 13 1 0 1.854880 1.001944 -1.431417 14 1 0 1.153388 0.189154 -3.644714 15 1 0 -0.940836 -1.114507 -3.890280 16 1 0 -2.325771 -1.600882 -1.891706 17 1 0 -1.618863 -0.789839 0.328286 18 1 0 2.242231 -0.740947 0.966296 19 1 0 2.726262 0.940631 0.870407 20 35 0 0.248368 2.570193 1.282541 21 1 0 -0.090687 0.140177 1.688887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498800 0.000000 3 C 2.564253 1.526315 0.000000 4 C 3.880806 2.561782 1.527875 0.000000 5 H 4.685035 3.499961 2.167703 1.091875 0.000000 6 H 4.324843 2.861941 2.178192 1.091607 1.765877 7 H 4.055198 2.811445 2.174374 1.093430 1.764729 8 C 1.395772 2.501026 3.689556 4.794207 5.651231 9 C 2.423579 3.787863 4.851119 6.065652 6.843722 10 C 2.801705 4.299941 5.148118 6.544172 7.205426 11 C 2.420340 3.804349 4.413697 5.912565 6.480916 12 C 1.398157 2.532034 3.097479 4.603180 5.209840 13 H 2.153071 2.748348 2.904400 4.407224 4.879511 14 H 3.399159 4.673376 5.092344 6.617366 7.077455 15 H 3.885157 5.383344 6.198071 7.600782 8.228839 16 H 3.401480 4.646759 5.754931 6.856231 7.658287 17 H 2.147950 2.691869 3.942290 4.747405 5.678858 18 H 2.628305 2.114690 1.096387 2.121049 2.453936 19 H 2.954030 2.158564 1.092084 2.196667 2.527989 20 Br 2.943162 2.033747 2.924610 3.514089 4.449713 21 H 2.095573 1.087733 2.153878 2.641043 3.675342 6 7 8 9 10 6 H 0.000000 7 H 1.768073 0.000000 8 C 5.267705 4.676229 0.000000 9 C 6.595331 5.968218 1.391119 0.000000 10 C 7.097251 6.641763 2.408479 1.389729 0.000000 11 C 6.433330 6.225588 2.774423 2.405405 1.392898 12 C 5.068003 5.003752 2.403077 2.779478 2.411505 13 H 4.800112 5.024941 3.387998 3.862649 3.389597 14 H 7.131251 7.036896 3.857992 3.388431 2.150344 15 H 8.174648 7.682771 3.391802 2.149534 1.083454 16 H 7.386832 6.623621 2.146471 1.083523 2.149329 17 H 5.162010 4.415743 1.084550 2.146296 3.389178 18 H 3.048678 2.461798 3.585415 4.584643 4.827874 19 H 2.579339 3.098639 4.270485 5.299316 5.337581 20 Br 3.121857 3.984091 3.849563 5.019909 5.430298 21 H 2.921132 2.466854 2.516217 3.903855 4.721169 11 12 13 14 15 11 C 0.000000 12 C 1.388154 0.000000 13 H 2.140952 1.083293 0.000000 14 H 1.083585 2.143250 2.459960 0.000000 15 H 2.151771 3.393126 4.282686 2.479033 0.000000 16 H 3.390070 3.862985 4.946151 4.287401 2.479699 17 H 3.858959 3.387128 4.286482 4.942522 4.285024 18 H 4.168142 3.039054 2.989438 4.828258 5.818745 19 H 4.356850 3.029297 2.462003 4.839935 6.351011 20 Br 4.828735 3.603039 3.522194 5.546733 6.461369 21 H 4.511954 3.387659 3.776794 5.476990 5.781357 16 17 18 19 20 16 H 0.000000 17 H 2.466956 0.000000 18 H 5.456584 3.913757 0.000000 19 H 6.293774 4.708347 1.752480 0.000000 20 Br 5.839512 3.960678 3.878034 2.994209 0.000000 21 H 4.565910 2.247551 2.596348 3.040697 2.486977 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5393005 0.5439644 0.4760388 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 738.8023360294 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.20D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.003979 0.040945 0.019704 Rot= 0.999999 0.001597 -0.000168 0.000567 Ang= 0.20 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83546501 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001667237 0.005794271 -0.002747459 2 6 -0.003617137 -0.006671188 0.003507764 3 6 -0.001449399 -0.007160419 -0.000802512 4 6 0.001395632 0.006550066 0.000247970 5 1 0.000027726 0.000127338 -0.000009617 6 1 0.000089303 -0.000013904 0.000733870 7 1 0.000001680 0.000168338 -0.000785305 8 6 -0.000024887 0.000183797 -0.000021219 9 6 0.000086567 -0.000107694 0.000089740 10 6 0.000073145 0.000062988 0.000036759 11 6 0.000168518 -0.000049271 -0.000166882 12 6 -0.000397882 0.000100920 -0.000242230 13 1 0.000086084 0.000047455 0.000073662 14 1 -0.000016277 -0.000024224 -0.000031199 15 1 -0.000000669 0.000017291 0.000016885 16 1 0.000020539 0.000001051 0.000018315 17 1 -0.000058130 0.000034547 -0.000003987 18 1 -0.000341683 0.000772002 -0.003049346 19 1 0.001029243 0.000370453 0.002791260 20 35 0.000337169 -0.001774306 -0.002068724 21 1 0.000923220 0.001570489 0.002412255 ------------------------------------------------------------------- Cartesian Forces: Max 0.007160419 RMS 0.001992016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005961195 RMS 0.001189788 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 35 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00152 0.00239 0.01403 0.01647 0.02042 Eigenvalues --- 0.02082 0.02194 0.02238 0.02289 0.02555 Eigenvalues --- 0.02710 0.02857 0.03328 0.04264 0.05248 Eigenvalues --- 0.05495 0.05603 0.07919 0.09510 0.10783 Eigenvalues --- 0.11866 0.12581 0.14268 0.14567 0.15164 Eigenvalues --- 0.15675 0.15893 0.15989 0.16581 0.17998 Eigenvalues --- 0.21089 0.21840 0.22068 0.22192 0.22481 Eigenvalues --- 0.22939 0.28374 0.31166 0.31645 0.32937 Eigenvalues --- 0.33809 0.34608 0.34755 0.34792 0.35200 Eigenvalues --- 0.35258 0.35462 0.35576 0.35598 0.35646 Eigenvalues --- 0.36028 0.42516 0.42627 0.46226 0.47286 Eigenvalues --- 0.482911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.58587082D-04 EMin= 1.52288083D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03026328 RMS(Int)= 0.00066985 Iteration 2 RMS(Cart)= 0.00069971 RMS(Int)= 0.00011077 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00011077 Iteration 1 RMS(Cart)= 0.00000625 RMS(Int)= 0.00000298 Iteration 2 RMS(Cart)= 0.00000407 RMS(Int)= 0.00000330 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000379 Iteration 4 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000418 Iteration 5 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000447 Iteration 6 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83232 0.00048 0.00000 0.00021 0.00021 2.83253 R2 2.63763 -0.00012 0.00000 -0.00037 -0.00037 2.63725 R3 2.64213 0.00016 0.00000 0.00001 0.00001 2.64214 R4 2.88432 0.00030 0.00000 0.00348 0.00348 2.88779 R5 3.84322 -0.00209 0.00000 -0.00443 -0.00443 3.83880 R6 2.05552 0.00034 0.00000 0.00000 0.00000 2.05552 R7 2.88726 0.00005 0.00000 -0.00032 -0.00032 2.88694 R8 2.07187 0.00036 0.00000 -0.00066 -0.00066 2.07121 R9 2.06374 -0.00039 0.00000 -0.00032 -0.00032 2.06342 R10 2.06335 -0.00001 0.00000 0.00003 0.00003 2.06337 R11 2.06284 0.00030 0.00000 0.00059 0.00059 2.06343 R12 2.06628 -0.00044 0.00000 -0.00070 -0.00070 2.06558 R13 2.62883 -0.00005 0.00000 0.00004 0.00004 2.62888 R14 2.04950 0.00002 0.00000 -0.00003 -0.00003 2.04947 R15 2.62621 0.00008 0.00000 0.00003 0.00003 2.62623 R16 2.04756 -0.00002 0.00000 -0.00002 -0.00002 2.04754 R17 2.63220 -0.00007 0.00000 -0.00002 -0.00002 2.63217 R18 2.04743 -0.00002 0.00000 -0.00005 -0.00005 2.04738 R19 2.62323 0.00002 0.00000 0.00007 0.00007 2.62330 R20 2.04768 0.00001 0.00000 -0.00002 -0.00002 2.04766 R21 2.04713 0.00010 0.00000 0.00014 0.00014 2.04727 A1 2.08574 -0.00000 0.00000 0.00109 0.00109 2.08683 A2 2.12621 0.00006 0.00000 -0.00149 -0.00149 2.12472 A3 2.07096 -0.00006 0.00000 0.00040 0.00040 2.07135 A4 2.02305 0.00072 0.00000 0.00488 0.00460 2.02764 A5 1.95405 -0.00399 0.00000 -0.02933 -0.02929 1.92476 A6 1.87025 0.00356 0.00000 0.03173 0.03166 1.90191 A7 1.91374 0.00086 0.00000 -0.00438 -0.00458 1.90916 A8 1.91689 -0.00131 0.00000 -0.00003 -0.00039 1.91651 A9 1.76775 0.00019 0.00000 -0.00228 -0.00202 1.76573 A10 1.99006 -0.00047 0.00000 -0.00695 -0.00725 1.98281 A11 1.85555 -0.00138 0.00000 0.00348 0.00332 1.85888 A12 1.91888 0.00205 0.00000 0.00554 0.00505 1.92393 A13 1.86216 0.00401 0.00000 0.03650 0.03661 1.89877 A14 1.97039 -0.00371 0.00000 -0.03345 -0.03343 1.93696 A15 1.85718 -0.00030 0.00000 -0.00121 -0.00089 1.85630 A16 1.92983 -0.00002 0.00000 0.00207 0.00207 1.93190 A17 1.94475 0.00118 0.00000 0.00023 0.00023 1.94498 A18 1.93748 -0.00117 0.00000 -0.00209 -0.00209 1.93539 A19 1.88402 -0.00041 0.00000 -0.00106 -0.00106 1.88296 A20 1.87995 0.00042 0.00000 0.00018 0.00018 1.88013 A21 1.88549 -0.00001 0.00000 0.00068 0.00067 1.88616 A22 2.10893 -0.00004 0.00000 -0.00042 -0.00042 2.10851 A23 2.08507 0.00005 0.00000 0.00027 0.00027 2.08533 A24 2.08919 -0.00000 0.00000 0.00015 0.00015 2.08934 A25 2.09467 0.00007 0.00000 0.00018 0.00018 2.09485 A26 2.09087 -0.00005 0.00000 -0.00008 -0.00008 2.09079 A27 2.09764 -0.00002 0.00000 -0.00010 -0.00010 2.09754 A28 2.08806 0.00006 0.00000 0.00017 0.00017 2.08822 A29 2.09807 -0.00003 0.00000 -0.00016 -0.00016 2.09791 A30 2.09705 -0.00003 0.00000 -0.00000 -0.00000 2.09705 A31 2.09878 -0.00018 0.00000 -0.00034 -0.00034 2.09844 A32 2.09452 0.00005 0.00000 0.00020 0.00020 2.09472 A33 2.08988 0.00013 0.00000 0.00015 0.00015 2.09002 A34 2.10495 0.00015 0.00000 0.00002 0.00002 2.10497 A35 2.09163 -0.00014 0.00000 -0.00038 -0.00038 2.09125 A36 2.08651 -0.00001 0.00000 0.00039 0.00039 2.08690 D1 2.25638 0.00109 0.00000 0.03504 0.03509 2.29147 D2 -1.81380 -0.00071 0.00000 0.00644 0.00664 -1.80716 D3 0.10955 -0.00046 0.00000 0.00700 0.00675 0.11629 D4 -0.85957 0.00109 0.00000 0.03512 0.03518 -0.82439 D5 1.35344 -0.00071 0.00000 0.00653 0.00673 1.36017 D6 -3.00640 -0.00046 0.00000 0.00709 0.00684 -2.99956 D7 -3.10877 0.00010 0.00000 0.00024 0.00024 -3.10852 D8 0.03382 0.00005 0.00000 0.00047 0.00047 0.03429 D9 0.00799 0.00011 0.00000 0.00013 0.00013 0.00812 D10 -3.13261 0.00006 0.00000 0.00036 0.00036 -3.13225 D11 3.11000 -0.00010 0.00000 -0.00008 -0.00008 3.10991 D12 -0.04691 -0.00002 0.00000 0.00238 0.00238 -0.04453 D13 -0.00616 -0.00010 0.00000 -0.00001 -0.00001 -0.00616 D14 3.12012 -0.00002 0.00000 0.00245 0.00245 3.12258 D15 -2.72272 -0.00596 0.00000 0.00000 0.00000 -2.72272 D16 -0.67601 -0.00219 0.00000 0.04325 0.04325 -0.63276 D17 1.32750 -0.00228 0.00000 0.04642 0.04650 1.37400 D18 1.32740 -0.00178 0.00000 0.04059 0.04058 1.36799 D19 -2.90907 0.00199 0.00000 0.08384 0.08383 -2.82524 D20 -0.90557 0.00191 0.00000 0.08701 0.08708 -0.81848 D21 -0.60057 -0.00177 0.00000 0.04557 0.04553 -0.55504 D22 1.44614 0.00200 0.00000 0.08882 0.08878 1.53491 D23 -2.83354 0.00191 0.00000 0.09199 0.09203 -2.74152 D24 3.08487 0.00034 0.00000 0.02878 0.02867 3.11354 D25 -1.10297 0.00059 0.00000 0.02897 0.02886 -1.07410 D26 0.99940 0.00058 0.00000 0.02856 0.02845 1.02785 D27 1.04198 -0.00032 0.00000 0.00455 0.00441 1.04639 D28 3.13732 -0.00007 0.00000 0.00475 0.00461 -3.14125 D29 -1.04349 -0.00007 0.00000 0.00434 0.00420 -1.03930 D30 -0.99199 -0.00043 0.00000 0.00159 0.00184 -0.99015 D31 1.10335 -0.00017 0.00000 0.00179 0.00204 1.10539 D32 -3.07746 -0.00018 0.00000 0.00137 0.00162 -3.07584 D33 -0.00467 -0.00006 0.00000 -0.00037 -0.00037 -0.00503 D34 3.13922 -0.00005 0.00000 -0.00090 -0.00090 3.13833 D35 3.13593 -0.00001 0.00000 -0.00060 -0.00060 3.13533 D36 -0.00336 0.00001 0.00000 -0.00113 -0.00113 -0.00449 D37 -0.00062 0.00000 0.00000 0.00048 0.00048 -0.00014 D38 -3.13914 0.00001 0.00000 -0.00014 -0.00014 -3.13927 D39 3.13866 -0.00001 0.00000 0.00101 0.00101 3.13968 D40 0.00015 -0.00000 0.00000 0.00039 0.00039 0.00054 D41 0.00243 0.00001 0.00000 -0.00036 -0.00036 0.00207 D42 -3.13584 0.00000 0.00000 -0.00049 -0.00049 -3.13633 D43 3.14095 -0.00000 0.00000 0.00025 0.00025 3.14120 D44 0.00268 -0.00001 0.00000 0.00013 0.00013 0.00280 D45 0.00101 0.00004 0.00000 0.00012 0.00012 0.00114 D46 -3.12531 -0.00004 0.00000 -0.00232 -0.00232 -3.12763 D47 3.13929 0.00005 0.00000 0.00025 0.00025 3.13955 D48 0.01297 -0.00003 0.00000 -0.00219 -0.00219 0.01078 Item Value Threshold Converged? Maximum Force 0.002095 0.000450 NO RMS Force 0.000671 0.000300 NO Maximum Displacement 0.090469 0.001800 NO RMS Displacement 0.030215 0.001200 NO Predicted change in Energy=-5.022424D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170511 0.137804 -0.385749 2 6 0 0.597313 0.570889 0.984292 3 6 0 2.043450 0.261329 1.369149 4 6 0 2.269665 0.173185 2.877440 5 1 0 3.309428 -0.077104 3.097606 6 1 0 2.040777 1.119744 3.371331 7 1 0 1.639647 -0.601898 3.321401 8 6 0 -1.020207 -0.572760 -0.543598 9 6 0 -1.421385 -1.021247 -1.797867 10 6 0 -0.636552 -0.758280 -2.914232 11 6 0 0.550778 -0.044618 -2.769107 12 6 0 0.950350 0.399998 -1.516219 13 1 0 1.869216 0.965353 -1.417523 14 1 0 1.164886 0.168026 -3.636166 15 1 0 -0.947352 -1.104363 -3.892725 16 1 0 -2.347510 -1.574091 -1.901089 17 1 0 -1.639519 -0.775796 0.323259 18 1 0 2.284839 -0.708260 0.918681 19 1 0 2.719193 0.988505 0.914323 20 35 0 0.241844 2.554762 1.238254 21 1 0 -0.079813 0.139850 1.718370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498912 0.000000 3 C 2.569597 1.528154 0.000000 4 C 3.880219 2.557135 1.527705 0.000000 5 H 4.693905 3.498794 2.169055 1.091891 0.000000 6 H 4.310191 2.843023 2.178443 1.091922 1.765460 7 H 4.055672 2.814954 2.172442 1.093059 1.764557 8 C 1.395575 2.501751 3.706792 4.804498 5.678890 9 C 2.423141 3.788199 4.866218 6.075279 6.872965 10 C 2.801347 4.299722 5.154549 6.546541 7.223362 11 C 2.420388 3.803817 4.409857 5.906395 6.483018 12 C 1.398162 2.531086 3.088600 4.593069 5.203870 13 H 2.152903 2.746280 2.879505 4.385726 4.852558 14 H 3.399250 4.672587 5.082692 6.606635 7.071268 15 H 3.884775 5.383099 6.204622 7.603714 8.248646 16 H 3.401069 4.647402 5.774406 6.870635 7.696030 17 H 2.147922 2.693315 3.966583 4.765095 5.716402 18 H 2.624451 2.118554 1.096036 2.148002 2.489147 19 H 2.984905 2.163717 1.091916 2.172706 2.500125 20 Br 2.912758 2.031405 2.919375 3.531415 4.449042 21 H 2.118959 1.087734 2.155217 2.620038 3.665558 6 7 8 9 10 6 H 0.000000 7 H 1.768460 0.000000 8 C 5.249844 4.691896 0.000000 9 C 6.579591 5.979354 1.391142 0.000000 10 C 7.085434 6.639929 2.408633 1.389742 0.000000 11 C 6.425015 6.212124 2.774855 2.405522 1.392885 12 C 5.059171 4.988135 2.403195 2.779278 2.411287 13 H 4.794412 4.996636 3.387964 3.862550 3.389679 14 H 7.125866 7.016118 3.858416 3.388585 2.150444 15 H 8.163460 7.680406 3.391837 2.149429 1.083428 16 H 7.369683 6.642061 2.146434 1.083513 2.149275 17 H 5.140855 4.446574 1.084533 2.146394 3.389336 18 H 3.068657 2.490110 3.616622 4.605832 4.819570 19 H 2.552324 3.080394 4.306530 5.342234 5.382390 20 Br 3.137746 4.032102 3.814337 4.977168 5.384327 21 H 2.861708 2.465043 2.551207 3.938513 4.751590 11 12 13 14 15 11 C 0.000000 12 C 1.388189 0.000000 13 H 2.141285 1.083366 0.000000 14 H 1.083576 2.143364 2.460526 0.000000 15 H 2.151736 3.392956 4.282920 2.479182 0.000000 16 H 3.390106 3.862775 4.946048 4.287469 2.479456 17 H 3.859372 3.387269 4.286391 4.942928 4.285041 18 H 4.128822 2.989622 2.903717 4.771666 5.809783 19 H 4.397388 3.063116 2.482035 4.878115 6.397762 20 Br 4.786561 3.568208 3.496814 5.505314 6.413293 21 H 4.535320 3.404627 3.783384 5.497375 5.812493 16 17 18 19 20 16 H 0.000000 17 H 2.467033 0.000000 18 H 5.491760 3.969846 0.000000 19 H 6.337580 4.739250 1.751483 0.000000 20 Br 5.797211 3.933110 3.863064 2.948787 0.000000 21 H 4.602231 2.284168 2.636356 3.033339 2.483098 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5308950 0.5506187 0.4804841 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 740.3805309764 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.16D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.009415 -0.013641 -0.020803 Rot= 0.999996 0.002381 0.000840 0.001248 Ang= 0.32 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83598071 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001058831 0.002794112 -0.000962101 2 6 -0.001265232 -0.002972612 0.001716559 3 6 -0.000283769 -0.002984705 -0.000873216 4 6 0.000619728 0.002815106 0.000086268 5 1 -0.000008790 0.000033825 -0.000045059 6 1 -0.000006002 -0.000028898 0.000021880 7 1 -0.000003063 0.000021121 0.000025316 8 6 -0.000083081 0.000026725 -0.000058800 9 6 -0.000001171 -0.000009691 0.000049335 10 6 0.000005326 -0.000006880 0.000001210 11 6 0.000022905 0.000063277 0.000033407 12 6 -0.000050939 -0.000053878 -0.000079527 13 1 0.000007617 0.000026285 0.000008807 14 1 -0.000004999 -0.000016264 -0.000007244 15 1 0.000006058 -0.000000082 -0.000001305 16 1 -0.000004164 0.000018293 -0.000001755 17 1 0.000016946 -0.000017284 0.000009430 18 1 0.000035470 0.000065026 -0.000095444 19 1 0.000034372 -0.000004609 0.000285649 20 35 -0.000098832 0.000057477 -0.000205554 21 1 0.000002790 0.000173657 0.000092144 ------------------------------------------------------------------- Cartesian Forces: Max 0.002984705 RMS 0.000811973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002754748 RMS 0.000459593 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 35 out of 61 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= -5.16D-04 DEPred=-5.02D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 1.3931D+00 6.6019D-01 Trust test= 1.03D+00 RLast= 2.20D-01 DXMaxT set to 8.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00153 0.00239 0.01375 0.01646 0.02040 Eigenvalues --- 0.02083 0.02194 0.02238 0.02289 0.02556 Eigenvalues --- 0.02711 0.02857 0.03334 0.04247 0.05248 Eigenvalues --- 0.05504 0.05608 0.07905 0.09531 0.10702 Eigenvalues --- 0.11818 0.12578 0.14271 0.14597 0.15162 Eigenvalues --- 0.15672 0.15894 0.15990 0.16575 0.17909 Eigenvalues --- 0.21099 0.21863 0.22160 0.22187 0.22488 Eigenvalues --- 0.22931 0.28373 0.31199 0.31649 0.32935 Eigenvalues --- 0.33797 0.34602 0.34761 0.34775 0.35198 Eigenvalues --- 0.35265 0.35461 0.35576 0.35598 0.35646 Eigenvalues --- 0.36022 0.42517 0.42621 0.46226 0.47286 Eigenvalues --- 0.482901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.98245903D-06 EMin= 1.52688184D-03 Quartic linear search produced a step of 0.08307. Iteration 1 RMS(Cart)= 0.00614523 RMS(Int)= 0.00002235 Iteration 2 RMS(Cart)= 0.00002237 RMS(Int)= 0.00001027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001027 Iteration 1 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83253 -0.00017 0.00002 -0.00072 -0.00071 2.83183 R2 2.63725 0.00004 -0.00003 0.00024 0.00021 2.63746 R3 2.64214 0.00002 0.00000 0.00002 0.00003 2.64217 R4 2.88779 0.00023 0.00029 0.00026 0.00055 2.88835 R5 3.83880 0.00005 -0.00037 0.00249 0.00213 3.84092 R6 2.05552 -0.00001 0.00000 -0.00015 -0.00015 2.05537 R7 2.88694 0.00001 -0.00003 0.00017 0.00015 2.88709 R8 2.07121 -0.00001 -0.00006 -0.00016 -0.00022 2.07099 R9 2.06342 -0.00010 -0.00003 -0.00024 -0.00027 2.06315 R10 2.06337 -0.00003 0.00000 -0.00007 -0.00007 2.06331 R11 2.06343 -0.00001 0.00005 -0.00007 -0.00002 2.06342 R12 2.06558 -0.00000 -0.00006 0.00005 -0.00001 2.06557 R13 2.62888 -0.00004 0.00000 -0.00018 -0.00018 2.62870 R14 2.04947 0.00000 -0.00000 0.00000 0.00000 2.04947 R15 2.62623 0.00002 0.00000 0.00005 0.00005 2.62628 R16 2.04754 -0.00001 -0.00000 -0.00001 -0.00002 2.04753 R17 2.63217 0.00001 -0.00000 0.00000 -0.00000 2.63217 R18 2.04738 -0.00000 -0.00000 0.00000 -0.00000 2.04738 R19 2.62330 -0.00005 0.00001 -0.00008 -0.00008 2.62322 R20 2.04766 0.00000 -0.00000 -0.00000 -0.00000 2.04766 R21 2.04727 0.00002 0.00001 0.00002 0.00003 2.04729 A1 2.08683 -0.00003 0.00009 -0.00015 -0.00006 2.08678 A2 2.12472 0.00004 -0.00012 0.00037 0.00025 2.12497 A3 2.07135 -0.00002 0.00003 -0.00019 -0.00015 2.07120 A4 2.02764 -0.00009 0.00038 -0.00006 0.00029 2.02794 A5 1.92476 -0.00127 -0.00243 -0.00142 -0.00385 1.92091 A6 1.90191 0.00111 0.00263 0.00006 0.00268 1.90459 A7 1.90916 0.00020 -0.00038 0.00056 0.00016 1.90931 A8 1.91651 0.00010 -0.00003 0.00169 0.00162 1.91813 A9 1.76573 -0.00004 -0.00017 -0.00092 -0.00106 1.76466 A10 1.98281 -0.00000 -0.00060 -0.00000 -0.00063 1.98218 A11 1.85888 -0.00003 0.00028 0.00102 0.00128 1.86016 A12 1.92393 0.00018 0.00042 -0.00009 0.00028 1.92421 A13 1.89877 0.00111 0.00304 -0.00085 0.00220 1.90096 A14 1.93696 -0.00117 -0.00278 -0.00052 -0.00330 1.93366 A15 1.85630 -0.00000 -0.00007 0.00054 0.00049 1.85679 A16 1.93190 -0.00007 0.00017 -0.00050 -0.00032 1.93157 A17 1.94498 0.00004 0.00002 -0.00040 -0.00038 1.94460 A18 1.93539 0.00004 -0.00017 0.00095 0.00077 1.93616 A19 1.88296 0.00000 -0.00009 -0.00002 -0.00011 1.88285 A20 1.88013 0.00002 0.00001 0.00016 0.00017 1.88030 A21 1.88616 -0.00004 0.00006 -0.00019 -0.00013 1.88603 A22 2.10851 0.00000 -0.00003 0.00017 0.00013 2.10864 A23 2.08533 -0.00001 0.00002 -0.00023 -0.00020 2.08513 A24 2.08934 0.00001 0.00001 0.00006 0.00007 2.08941 A25 2.09485 -0.00001 0.00001 -0.00008 -0.00006 2.09479 A26 2.09079 0.00000 -0.00001 0.00001 0.00001 2.09080 A27 2.09754 0.00000 -0.00001 0.00006 0.00006 2.09760 A28 2.08822 0.00001 0.00001 -0.00001 0.00001 2.08823 A29 2.09791 0.00000 -0.00001 0.00013 0.00011 2.09802 A30 2.09705 -0.00001 -0.00000 -0.00012 -0.00012 2.09693 A31 2.09844 -0.00001 -0.00003 0.00006 0.00004 2.09847 A32 2.09472 -0.00001 0.00002 -0.00014 -0.00012 2.09460 A33 2.09002 0.00002 0.00001 0.00008 0.00009 2.09011 A34 2.10497 0.00001 0.00000 0.00004 0.00004 2.10501 A35 2.09125 -0.00002 -0.00003 0.00009 0.00006 2.09131 A36 2.08690 0.00000 0.00003 -0.00014 -0.00011 2.08679 D1 2.29147 0.00064 0.00291 0.00688 0.00980 2.30126 D2 -1.80716 -0.00025 0.00055 0.00636 0.00693 -1.80023 D3 0.11629 -0.00035 0.00056 0.00460 0.00513 0.12143 D4 -0.82439 0.00062 0.00292 0.00517 0.00809 -0.81630 D5 1.36017 -0.00027 0.00056 0.00465 0.00523 1.36540 D6 -2.99956 -0.00038 0.00057 0.00289 0.00343 -2.99613 D7 -3.10852 -0.00002 0.00002 -0.00164 -0.00162 -3.11015 D8 0.03429 -0.00003 0.00004 -0.00202 -0.00198 0.03231 D9 0.00812 0.00001 0.00001 0.00002 0.00004 0.00815 D10 -3.13225 -0.00000 0.00003 -0.00036 -0.00033 -3.13258 D11 3.10991 0.00002 -0.00001 0.00176 0.00175 3.11166 D12 -0.04453 0.00001 0.00020 0.00124 0.00143 -0.04310 D13 -0.00616 -0.00001 -0.00000 0.00006 0.00006 -0.00610 D14 3.12258 -0.00002 0.00020 -0.00046 -0.00026 3.12232 D15 -2.72272 -0.00275 0.00000 0.00000 0.00000 -2.72272 D16 -0.63276 -0.00140 0.00359 -0.00037 0.00322 -0.62954 D17 1.37400 -0.00133 0.00386 0.00077 0.00464 1.37863 D18 1.36799 -0.00112 0.00337 0.00151 0.00488 1.37287 D19 -2.82524 0.00023 0.00696 0.00114 0.00810 -2.81714 D20 -0.81848 0.00030 0.00723 0.00228 0.00952 -0.80896 D21 -0.55504 -0.00123 0.00378 0.00145 0.00523 -0.54981 D22 1.53491 0.00012 0.00737 0.00108 0.00845 1.54337 D23 -2.74152 0.00019 0.00764 0.00222 0.00987 -2.73165 D24 3.11354 0.00049 0.00238 0.00312 0.00549 3.11903 D25 -1.07410 0.00047 0.00240 0.00250 0.00488 -1.06922 D26 1.02785 0.00048 0.00236 0.00263 0.00498 1.03283 D27 1.04639 -0.00023 0.00037 0.00242 0.00277 1.04916 D28 -3.14125 -0.00024 0.00038 0.00180 0.00217 -3.13908 D29 -1.03930 -0.00024 0.00035 0.00193 0.00227 -1.03703 D30 -0.99015 -0.00021 0.00015 0.00258 0.00275 -0.98740 D31 1.10539 -0.00023 0.00017 0.00196 0.00215 1.10754 D32 -3.07584 -0.00023 0.00013 0.00209 0.00225 -3.07359 D33 -0.00503 -0.00000 -0.00003 -0.00002 -0.00005 -0.00508 D34 3.13833 0.00000 -0.00007 0.00021 0.00014 3.13847 D35 3.13533 0.00001 -0.00005 0.00037 0.00032 3.13565 D36 -0.00449 0.00001 -0.00009 0.00059 0.00050 -0.00399 D37 -0.00014 -0.00000 0.00004 -0.00008 -0.00004 -0.00018 D38 -3.13927 -0.00000 -0.00001 -0.00010 -0.00011 -3.13939 D39 3.13968 -0.00001 0.00008 -0.00031 -0.00022 3.13945 D40 0.00054 -0.00001 0.00003 -0.00033 -0.00030 0.00024 D41 0.00207 0.00001 -0.00003 0.00016 0.00013 0.00220 D42 -3.13633 0.00000 -0.00004 -0.00009 -0.00013 -3.13647 D43 3.14120 0.00000 0.00002 0.00019 0.00021 3.14141 D44 0.00280 -0.00000 0.00001 -0.00007 -0.00006 0.00274 D45 0.00114 -0.00000 0.00001 -0.00015 -0.00014 0.00100 D46 -3.12763 0.00001 -0.00019 0.00036 0.00017 -3.12746 D47 3.13955 0.00000 0.00002 0.00010 0.00012 3.13967 D48 0.01078 0.00001 -0.00018 0.00062 0.00044 0.01121 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.019190 0.001800 NO RMS Displacement 0.006145 0.001200 NO Predicted change in Energy=-4.512891D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170703 0.134577 -0.384787 2 6 0 0.596613 0.566762 0.985407 3 6 0 2.044704 0.263200 1.368855 4 6 0 2.271344 0.173402 2.877062 5 1 0 3.313551 -0.066950 3.096568 6 1 0 2.033238 1.116655 3.372896 7 1 0 1.648991 -0.608634 3.319626 8 6 0 -1.022905 -0.570957 -0.544342 9 6 0 -1.424729 -1.017085 -1.799141 10 6 0 -0.637676 -0.756762 -2.914594 11 6 0 0.552445 -0.048087 -2.767897 12 6 0 0.952695 0.394085 -1.514405 13 1 0 1.873741 0.955724 -1.414658 14 1 0 1.168269 0.162306 -3.634284 15 1 0 -0.948777 -1.101048 -3.893623 16 1 0 -2.353129 -1.565858 -1.903564 17 1 0 -1.643685 -0.772082 0.321912 18 1 0 2.292703 -0.702616 0.914173 19 1 0 2.716458 0.996943 0.919037 20 35 0 0.234168 2.551127 1.234622 21 1 0 -0.079163 0.136324 1.720964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498538 0.000000 3 C 2.569764 1.528447 0.000000 4 C 3.879931 2.556915 1.527782 0.000000 5 H 4.694458 3.498620 2.168862 1.091855 0.000000 6 H 4.307401 2.840137 2.178233 1.091912 1.765355 7 H 4.057138 2.817380 2.173060 1.093054 1.764635 8 C 1.395685 2.501475 3.710306 4.807510 5.684637 9 C 2.423247 3.787890 4.869528 6.078248 6.879101 10 C 2.801407 4.299441 5.155911 6.547586 7.226486 11 C 2.420393 3.803588 4.408679 5.905017 6.481976 12 C 1.398175 2.530943 3.085904 4.590482 5.200699 13 H 2.152965 2.746390 2.873458 4.380522 4.844592 14 H 3.399284 4.672464 5.080326 6.604129 7.068179 15 H 3.884834 5.382820 6.206108 7.604971 8.252246 16 H 3.401160 4.647064 5.778851 6.874966 7.704499 17 H 2.147896 2.692892 3.971413 4.769716 5.724520 18 H 2.625085 2.119697 1.095920 2.149604 2.491797 19 H 2.987390 2.164071 1.091772 2.170301 2.496002 20 Br 2.909678 2.032530 2.920731 3.535714 4.450143 21 H 2.120525 1.087656 2.156593 2.619699 3.666622 6 7 8 9 10 6 H 0.000000 7 H 1.768363 0.000000 8 C 5.247171 4.697945 0.000000 9 C 6.577261 5.984678 1.391048 0.000000 10 C 7.083502 6.642009 2.408530 1.389768 0.000000 11 C 6.423294 6.210842 2.774764 2.405549 1.392885 12 C 5.057213 4.985793 2.403190 2.779320 2.411276 13 H 4.792913 4.991109 3.388033 3.862605 3.389636 14 H 7.124572 7.013009 3.858323 3.388562 2.150366 15 H 8.161674 7.682566 3.391780 2.149519 1.083427 16 H 7.367301 6.649432 2.146348 1.083504 2.149325 17 H 5.137665 4.455864 1.084534 2.146354 3.389286 18 H 3.069592 2.491867 3.624618 4.613054 4.821774 19 H 2.550009 3.078992 4.310757 5.347358 5.387246 20 Br 3.141111 4.041417 3.806882 4.968681 5.377567 21 H 2.855200 2.469250 2.553920 3.941072 4.753729 11 12 13 14 15 11 C 0.000000 12 C 1.388148 0.000000 13 H 2.141195 1.083382 0.000000 14 H 1.083573 2.143380 2.460476 0.000000 15 H 2.151663 3.392889 4.282778 2.478952 0.000000 16 H 3.390142 3.862809 4.946093 4.287445 2.479635 17 H 3.859284 3.387211 4.286406 4.942838 4.285073 18 H 4.124869 2.982678 2.889477 4.764546 5.812129 19 H 4.400968 3.065280 2.481532 4.881213 6.402906 20 Br 4.783029 3.567389 3.500314 5.503204 6.405984 21 H 4.536828 3.405700 3.783831 5.498677 5.814715 16 17 18 19 20 16 H 0.000000 17 H 2.467008 0.000000 18 H 5.501689 3.981300 0.000000 19 H 6.343164 4.743085 1.751597 0.000000 20 Br 5.787217 3.924677 3.863560 2.945649 0.000000 21 H 4.604948 2.286981 2.642060 3.033026 2.483138 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5281948 0.5516311 0.4809652 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 740.4743084558 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.14D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.003173 -0.003841 -0.002335 Rot= 1.000000 0.000005 0.000141 -0.000553 Ang= 0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83598532 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000801896 0.002482475 -0.000996284 2 6 -0.000957291 -0.002494919 0.001472380 3 6 -0.000375705 -0.002597599 -0.000576346 4 6 0.000554238 0.002587172 0.000078863 5 1 0.000001819 0.000003321 -0.000003883 6 1 0.000000718 -0.000000046 -0.000000029 7 1 -0.000007262 0.000008240 0.000013395 8 6 -0.000008459 0.000001156 -0.000002413 9 6 -0.000007178 -0.000001961 0.000013545 10 6 0.000012108 0.000002524 -0.000009370 11 6 -0.000002574 0.000006602 0.000009596 12 6 -0.000004095 -0.000012602 -0.000021537 13 1 0.000000327 0.000006945 0.000008987 14 1 0.000000934 -0.000002992 -0.000000280 15 1 -0.000006724 -0.000000786 0.000002371 16 1 -0.000001075 0.000003232 -0.000005986 17 1 0.000001460 -0.000004144 0.000000600 18 1 0.000005899 0.000002469 0.000015603 19 1 -0.000001617 -0.000008776 0.000016743 20 35 -0.000015963 0.000011414 -0.000008470 21 1 0.000008545 0.000008278 -0.000007484 ------------------------------------------------------------------- Cartesian Forces: Max 0.002597599 RMS 0.000705288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002475123 RMS 0.000408555 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 35 out of 61 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= -4.61D-06 DEPred=-4.51D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.93D-02 DXNew= 1.3931D+00 8.7983D-02 Trust test= 1.02D+00 RLast= 2.93D-02 DXMaxT set to 8.28D-01 ITU= 1 1 0 Eigenvalues --- 0.00153 0.00242 0.01380 0.01645 0.02038 Eigenvalues --- 0.02083 0.02193 0.02238 0.02289 0.02555 Eigenvalues --- 0.02710 0.02857 0.03332 0.04245 0.05254 Eigenvalues --- 0.05501 0.05609 0.07885 0.09511 0.10664 Eigenvalues --- 0.11823 0.12576 0.14270 0.14608 0.15155 Eigenvalues --- 0.15673 0.15894 0.15990 0.16599 0.17791 Eigenvalues --- 0.21081 0.21870 0.22113 0.22187 0.22490 Eigenvalues --- 0.22919 0.28259 0.30874 0.31636 0.32947 Eigenvalues --- 0.33773 0.34576 0.34751 0.34761 0.35202 Eigenvalues --- 0.35249 0.35459 0.35576 0.35598 0.35646 Eigenvalues --- 0.36021 0.42514 0.42621 0.46218 0.47287 Eigenvalues --- 0.482871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.32930653D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97601 0.02399 Iteration 1 RMS(Cart)= 0.00029069 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83183 -0.00002 0.00002 -0.00009 -0.00007 2.83175 R2 2.63746 0.00001 -0.00000 0.00002 0.00002 2.63748 R3 2.64217 0.00000 -0.00000 0.00001 0.00001 2.64218 R4 2.88835 0.00005 -0.00001 0.00015 0.00013 2.88848 R5 3.84092 0.00001 -0.00005 0.00012 0.00007 3.84099 R6 2.05537 -0.00001 0.00000 -0.00004 -0.00004 2.05534 R7 2.88709 0.00002 -0.00000 0.00006 0.00006 2.88715 R8 2.07099 -0.00001 0.00001 -0.00003 -0.00003 2.07096 R9 2.06315 -0.00001 0.00001 -0.00004 -0.00004 2.06311 R10 2.06331 -0.00000 0.00000 -0.00000 -0.00000 2.06331 R11 2.06342 0.00000 0.00000 0.00001 0.00001 2.06343 R12 2.06557 0.00000 0.00000 0.00001 0.00001 2.06558 R13 2.62870 -0.00000 0.00000 -0.00000 -0.00000 2.62870 R14 2.04947 0.00000 -0.00000 0.00000 0.00000 2.04947 R15 2.62628 0.00001 -0.00000 0.00002 0.00002 2.62630 R16 2.04753 -0.00000 0.00000 -0.00000 -0.00000 2.04753 R17 2.63217 -0.00000 0.00000 -0.00000 -0.00000 2.63217 R18 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R19 2.62322 -0.00001 0.00000 -0.00002 -0.00002 2.62320 R20 2.04766 0.00000 0.00000 0.00000 0.00000 2.04766 R21 2.04729 0.00000 -0.00000 0.00002 0.00001 2.04731 A1 2.08678 0.00001 0.00000 0.00003 0.00003 2.08681 A2 2.12497 -0.00000 -0.00001 -0.00002 -0.00003 2.12494 A3 2.07120 -0.00000 0.00000 -0.00001 -0.00001 2.07119 A4 2.02794 0.00000 -0.00001 -0.00003 -0.00003 2.02790 A5 1.92091 -0.00094 0.00009 -0.00019 -0.00009 1.92081 A6 1.90459 0.00092 -0.00006 0.00014 0.00007 1.90467 A7 1.90931 -0.00005 -0.00000 0.00013 0.00013 1.90944 A8 1.91813 0.00008 -0.00004 0.00001 -0.00003 1.91810 A9 1.76466 -0.00001 0.00003 -0.00007 -0.00005 1.76462 A10 1.98218 0.00001 0.00002 0.00009 0.00010 1.98228 A11 1.86016 -0.00002 -0.00003 0.00005 0.00002 1.86018 A12 1.92421 0.00005 -0.00001 0.00007 0.00007 1.92427 A13 1.90096 0.00097 -0.00005 -0.00003 -0.00008 1.90088 A14 1.93366 -0.00096 0.00008 -0.00022 -0.00014 1.93352 A15 1.85679 -0.00001 -0.00001 0.00005 0.00004 1.85682 A16 1.93157 -0.00001 0.00001 -0.00006 -0.00005 1.93153 A17 1.94460 -0.00000 0.00001 -0.00006 -0.00005 1.94454 A18 1.93616 0.00002 -0.00002 0.00016 0.00014 1.93630 A19 1.88285 0.00000 0.00000 -0.00003 -0.00003 1.88282 A20 1.88030 0.00000 -0.00000 0.00008 0.00008 1.88038 A21 1.88603 -0.00001 0.00000 -0.00009 -0.00009 1.88594 A22 2.10864 -0.00000 -0.00000 -0.00001 -0.00001 2.10863 A23 2.08513 0.00000 0.00000 0.00001 0.00001 2.08514 A24 2.08941 0.00000 -0.00000 0.00000 0.00000 2.08942 A25 2.09479 -0.00000 0.00000 0.00001 0.00001 2.09479 A26 2.09080 0.00001 -0.00000 0.00005 0.00005 2.09085 A27 2.09760 -0.00001 -0.00000 -0.00005 -0.00005 2.09754 A28 2.08823 0.00000 -0.00000 0.00000 0.00000 2.08823 A29 2.09802 -0.00001 -0.00000 -0.00006 -0.00006 2.09796 A30 2.09693 0.00001 0.00000 0.00005 0.00006 2.09699 A31 2.09847 -0.00000 -0.00000 -0.00001 -0.00001 2.09846 A32 2.09460 -0.00000 0.00000 0.00001 0.00001 2.09461 A33 2.09011 0.00000 -0.00000 0.00000 0.00000 2.09011 A34 2.10501 0.00000 -0.00000 0.00002 0.00002 2.10503 A35 2.09131 -0.00001 -0.00000 -0.00008 -0.00008 2.09123 A36 2.08679 0.00001 0.00000 0.00005 0.00006 2.08685 D1 2.30126 0.00058 -0.00024 0.00009 -0.00015 2.30111 D2 -1.80023 -0.00029 -0.00017 0.00008 -0.00009 -1.80031 D3 0.12143 -0.00030 -0.00012 -0.00003 -0.00015 0.12128 D4 -0.81630 0.00058 -0.00019 -0.00003 -0.00022 -0.81652 D5 1.36540 -0.00029 -0.00013 -0.00003 -0.00016 1.36524 D6 -2.99613 -0.00030 -0.00008 -0.00014 -0.00022 -2.99635 D7 -3.11015 -0.00000 0.00004 -0.00014 -0.00010 -3.11025 D8 0.03231 -0.00000 0.00005 -0.00019 -0.00015 0.03216 D9 0.00815 -0.00000 -0.00000 -0.00003 -0.00003 0.00812 D10 -3.13258 -0.00000 0.00001 -0.00008 -0.00008 -3.13265 D11 3.11166 0.00000 -0.00004 0.00012 0.00008 3.11174 D12 -0.04310 -0.00000 -0.00003 0.00001 -0.00002 -0.04312 D13 -0.00610 0.00000 -0.00000 0.00001 0.00001 -0.00610 D14 3.12232 -0.00000 0.00001 -0.00010 -0.00010 3.12222 D15 -2.72272 -0.00248 -0.00000 0.00000 -0.00000 -2.72272 D16 -0.62954 -0.00127 -0.00008 0.00004 -0.00003 -0.62957 D17 1.37863 -0.00125 -0.00011 0.00016 0.00005 1.37869 D18 1.37287 -0.00115 -0.00012 0.00016 0.00005 1.37292 D19 -2.81714 0.00006 -0.00019 0.00021 0.00002 -2.81712 D20 -0.80896 0.00007 -0.00023 0.00033 0.00010 -0.80886 D21 -0.54981 -0.00116 -0.00013 0.00018 0.00005 -0.54976 D22 1.54337 0.00005 -0.00020 0.00022 0.00002 1.54339 D23 -2.73165 0.00006 -0.00024 0.00034 0.00010 -2.73154 D24 3.11903 0.00045 -0.00013 -0.00045 -0.00058 3.11845 D25 -1.06922 0.00044 -0.00012 -0.00056 -0.00068 -1.06990 D26 1.03283 0.00044 -0.00012 -0.00061 -0.00073 1.03210 D27 1.04916 -0.00021 -0.00007 -0.00054 -0.00061 1.04856 D28 -3.13908 -0.00021 -0.00005 -0.00066 -0.00071 -3.13979 D29 -1.03703 -0.00022 -0.00005 -0.00071 -0.00076 -1.03779 D30 -0.98740 -0.00023 -0.00007 -0.00045 -0.00052 -0.98792 D31 1.10754 -0.00024 -0.00005 -0.00057 -0.00063 1.10691 D32 -3.07359 -0.00024 -0.00005 -0.00062 -0.00068 -3.07427 D33 -0.00508 0.00000 0.00000 0.00003 0.00004 -0.00505 D34 3.13847 0.00000 -0.00000 0.00007 0.00007 3.13854 D35 3.13565 0.00000 -0.00001 0.00009 0.00008 3.13573 D36 -0.00399 0.00000 -0.00001 0.00013 0.00012 -0.00387 D37 -0.00018 -0.00000 0.00000 -0.00002 -0.00002 -0.00019 D38 -3.13939 0.00000 0.00000 0.00001 0.00001 -3.13937 D39 3.13945 -0.00000 0.00001 -0.00006 -0.00005 3.13940 D40 0.00024 -0.00000 0.00001 -0.00003 -0.00002 0.00022 D41 0.00220 0.00000 -0.00000 -0.00000 -0.00001 0.00219 D42 -3.13647 -0.00000 0.00000 -0.00004 -0.00003 -3.13650 D43 3.14141 -0.00000 -0.00000 -0.00003 -0.00004 3.14137 D44 0.00274 -0.00000 0.00000 -0.00007 -0.00007 0.00268 D45 0.00100 0.00000 0.00000 0.00001 0.00001 0.00101 D46 -3.12746 0.00000 -0.00000 0.00012 0.00011 -3.12735 D47 3.13967 0.00000 -0.00000 0.00004 0.00004 3.13971 D48 0.01121 0.00000 -0.00001 0.00015 0.00014 0.01135 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001573 0.001800 YES RMS Displacement 0.000291 0.001200 YES Predicted change in Energy=-2.865549D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4985 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3957 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3982 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5284 -DE/DX = 0.0001 ! ! R5 R(2,20) 2.0325 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0877 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5278 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0959 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0918 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0919 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0931 -DE/DX = 0.0 ! ! R13 R(8,9) 1.391 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3898 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3929 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3881 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0834 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.5635 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.7516 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.671 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.1922 -DE/DX = 0.0 ! ! A5 A(1,2,20) 110.0598 -DE/DX = -0.0009 ! ! A6 A(1,2,21) 109.1252 -DE/DX = 0.0009 ! ! A7 A(3,2,20) 109.3956 -DE/DX = 0.0 ! ! A8 A(3,2,21) 109.9007 -DE/DX = 0.0001 ! ! A9 A(20,2,21) 101.1078 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.5707 -DE/DX = 0.0 ! ! A11 A(2,3,18) 106.5793 -DE/DX = 0.0 ! ! A12 A(2,3,19) 110.249 -DE/DX = 0.0001 ! ! A13 A(4,3,18) 108.9172 -DE/DX = 0.001 ! ! A14 A(4,3,19) 110.7907 -DE/DX = -0.001 ! ! A15 A(18,3,19) 106.3862 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.6711 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.4171 -DE/DX = 0.0 ! ! A18 A(3,4,7) 110.9338 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.8796 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.7333 -DE/DX = 0.0 ! ! A21 A(6,4,7) 108.0614 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.8163 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.4691 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.7146 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.0225 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.794 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.1834 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.6468 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2078 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1453 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.2336 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0115 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.7547 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6083 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.8231 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.5643 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 131.8526 -DE/DX = 0.0006 ! ! D2 D(8,1,2,20) -103.1453 -DE/DX = -0.0003 ! ! D3 D(8,1,2,21) 6.9574 -DE/DX = -0.0003 ! ! D4 D(12,1,2,3) -46.7704 -DE/DX = 0.0006 ! ! D5 D(12,1,2,20) 78.2317 -DE/DX = -0.0003 ! ! D6 D(12,1,2,21) -171.6656 -DE/DX = -0.0003 ! ! D7 D(2,1,8,9) -178.1983 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.8511 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.4671 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.4835 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 178.2851 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -2.4694 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.3497 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 178.8957 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -156.0002 -DE/DX = -0.0025 ! ! D16 D(1,2,3,18) -36.07 -DE/DX = -0.0013 ! ! D17 D(1,2,3,19) 78.9899 -DE/DX = -0.0013 ! ! D18 D(20,2,3,4) 78.6598 -DE/DX = -0.0012 ! ! D19 D(20,2,3,18) -161.41 -DE/DX = 0.0001 ! ! D20 D(20,2,3,19) -46.3502 -DE/DX = 0.0001 ! ! D21 D(21,2,3,4) -31.5019 -DE/DX = -0.0012 ! ! D22 D(21,2,3,18) 88.4283 -DE/DX = 0.0001 ! ! D23 D(21,2,3,19) -156.5118 -DE/DX = 0.0001 ! ! D24 D(2,3,4,5) 178.7071 -DE/DX = 0.0004 ! ! D25 D(2,3,4,6) -61.2616 -DE/DX = 0.0004 ! ! D26 D(2,3,4,7) 59.1771 -DE/DX = 0.0004 ! ! D27 D(18,3,4,5) 60.1126 -DE/DX = -0.0002 ! ! D28 D(18,3,4,6) -179.8562 -DE/DX = -0.0002 ! ! D29 D(18,3,4,7) -59.4175 -DE/DX = -0.0002 ! ! D30 D(19,3,4,5) -56.5739 -DE/DX = -0.0002 ! ! D31 D(19,3,4,6) 63.4573 -DE/DX = -0.0002 ! ! D32 D(19,3,4,7) -176.104 -DE/DX = -0.0002 ! ! D33 D(1,8,9,10) -0.2912 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.8208 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.6593 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.2287 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.0101 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.8736 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.8775 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) 0.014 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.126 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.7064 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.9895 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.1572 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) 0.057 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -179.1904 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.8898 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.6424 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01730661 RMS(Int)= 0.00824242 Iteration 2 RMS(Cart)= 0.00022726 RMS(Int)= 0.00824147 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00824147 Iteration 1 RMS(Cart)= 0.01127837 RMS(Int)= 0.00536053 Iteration 2 RMS(Cart)= 0.00734703 RMS(Int)= 0.00593888 Iteration 3 RMS(Cart)= 0.00478408 RMS(Int)= 0.00682162 Iteration 4 RMS(Cart)= 0.00311446 RMS(Int)= 0.00753859 Iteration 5 RMS(Cart)= 0.00202724 RMS(Int)= 0.00804893 Iteration 6 RMS(Cart)= 0.00131945 RMS(Int)= 0.00839601 Iteration 7 RMS(Cart)= 0.00085872 RMS(Int)= 0.00862740 Iteration 8 RMS(Cart)= 0.00055886 RMS(Int)= 0.00878013 Iteration 9 RMS(Cart)= 0.00036370 RMS(Int)= 0.00888038 Iteration 10 RMS(Cart)= 0.00023669 RMS(Int)= 0.00894596 Iteration 11 RMS(Cart)= 0.00015403 RMS(Int)= 0.00898879 Iteration 12 RMS(Cart)= 0.00010024 RMS(Int)= 0.00901672 Iteration 13 RMS(Cart)= 0.00006523 RMS(Int)= 0.00903492 Iteration 14 RMS(Cart)= 0.00004245 RMS(Int)= 0.00904678 Iteration 15 RMS(Cart)= 0.00002762 RMS(Int)= 0.00905450 Iteration 16 RMS(Cart)= 0.00001798 RMS(Int)= 0.00905952 Iteration 17 RMS(Cart)= 0.00001170 RMS(Int)= 0.00906279 Iteration 18 RMS(Cart)= 0.00000761 RMS(Int)= 0.00906492 Iteration 19 RMS(Cart)= 0.00000495 RMS(Int)= 0.00906631 Iteration 20 RMS(Cart)= 0.00000322 RMS(Int)= 0.00906721 Iteration 21 RMS(Cart)= 0.00000210 RMS(Int)= 0.00906780 Iteration 22 RMS(Cart)= 0.00000137 RMS(Int)= 0.00906818 Iteration 23 RMS(Cart)= 0.00000089 RMS(Int)= 0.00906843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180106 0.164501 -0.390508 2 6 0 0.608687 0.629807 0.967953 3 6 0 2.051692 0.316727 1.363056 4 6 0 2.245812 0.123054 2.866414 5 1 0 3.281672 -0.139456 3.090632 6 1 0 2.003162 1.032488 3.420263 7 1 0 1.609348 -0.682593 3.242040 8 6 0 -1.007818 -0.554999 -0.528979 9 6 0 -1.411647 -1.031435 -1.771975 10 6 0 -0.632375 -0.787970 -2.896690 11 6 0 0.551972 -0.065659 -2.771118 12 6 0 0.954236 0.406798 -1.529351 13 1 0 1.870572 0.978794 -1.446173 14 1 0 1.161694 0.131653 -3.644881 15 1 0 -0.945140 -1.155901 -3.866576 16 1 0 -2.335548 -1.590596 -1.860078 17 1 0 -1.622525 -0.743185 0.344498 18 1 0 2.305264 -0.639108 0.890692 19 1 0 2.727415 1.060893 0.936908 20 35 0 0.236557 2.606926 1.257787 21 1 0 -0.073577 0.180288 1.685914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498535 0.000000 3 C 2.569240 1.528525 0.000000 4 C 3.856993 2.557563 1.528161 0.000000 5 H 4.672306 3.498912 2.169211 1.091876 0.000000 6 H 4.312645 2.849655 2.178708 1.092106 1.765416 7 H 3.994460 2.809838 2.173682 1.093274 1.764820 8 C 1.395715 2.501531 3.701392 4.751269 5.627965 9 C 2.423301 3.787965 4.862167 6.018679 6.816731 10 C 2.801477 4.299511 5.154610 6.505943 7.182504 11 C 2.420446 3.803622 4.414382 5.889522 6.466593 12 C 1.398195 2.530942 3.094921 4.590362 5.201884 13 H 2.152945 2.746297 2.891868 4.412652 4.881013 14 H 3.399344 4.672496 5.089772 6.600935 7.066467 15 H 3.884931 5.382918 6.204731 7.559831 8.203771 16 H 3.401251 4.647199 5.768391 6.801850 7.626827 17 H 2.147931 2.692974 3.957366 4.698347 5.653044 18 H 2.608363 2.120021 1.095923 2.118467 2.458203 19 H 3.009042 2.162362 1.091781 2.198744 2.527166 20 Br 2.947118 2.032605 2.924176 3.576926 4.491621 21 H 2.091922 1.087667 2.153978 2.603155 3.651461 6 7 8 9 10 6 H 0.000000 7 H 1.768715 0.000000 8 C 5.213696 4.591996 0.000000 9 C 6.548284 5.864167 1.391082 0.000000 10 C 7.082656 6.536087 2.408587 1.389792 0.000000 11 C 6.453299 6.136507 2.774813 2.405579 1.392904 12 C 5.098079 4.937825 2.403218 2.779349 2.411312 13 H 4.868537 4.980741 3.388052 3.862658 3.389720 14 H 7.171878 6.949322 3.858384 3.388604 2.150391 15 H 8.159629 7.568478 3.391839 2.149529 1.083455 16 H 7.320312 6.512931 2.146427 1.083520 2.149318 17 H 5.075328 4.341017 1.084546 2.146396 3.389351 18 H 3.047002 2.452555 3.605420 4.589024 4.795430 19 H 2.586967 3.098944 4.325725 5.371006 5.422449 20 Br 3.205628 4.079552 3.839111 5.013353 5.435075 21 H 2.836733 2.449148 2.513803 3.900731 4.716995 11 12 13 14 15 11 C 0.000000 12 C 1.388170 0.000000 13 H 2.141277 1.083406 0.000000 14 H 1.083584 2.143411 2.460584 0.000000 15 H 2.151744 3.392975 4.282932 2.479051 0.000000 16 H 3.390162 3.862854 4.946162 4.287466 2.479562 17 H 3.859345 3.387251 4.286425 4.942911 4.285129 18 H 4.100211 2.962399 2.875327 4.740596 5.784791 19 H 4.444223 3.107158 2.533770 4.930290 6.440131 20 Br 4.845026 3.622674 3.554183 5.569471 6.466403 21 H 4.507431 3.383140 3.771908 5.472261 5.777125 16 17 18 19 20 16 H 0.000000 17 H 2.467115 0.000000 18 H 5.478065 3.966949 0.000000 19 H 6.362948 4.746328 1.752242 0.000000 20 Br 5.827177 3.938722 3.866658 2.949162 0.000000 21 H 4.563617 2.247542 2.638687 3.030187 2.483555 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5115926 0.5460343 0.4753656 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 738.0341053483 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.17D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.003580 0.041280 0.020312 Rot= 0.999999 0.001596 -0.000129 0.000451 Ang= 0.19 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83461087 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001819623 0.006506022 -0.003192305 2 6 -0.003897540 -0.007464483 0.004177694 3 6 -0.001183011 -0.007988246 -0.001765321 4 6 0.001374305 0.007335265 0.000939975 5 1 0.000032265 0.000101606 -0.000005845 6 1 0.000075230 -0.000100441 0.000716589 7 1 0.000016000 0.000237864 -0.000755064 8 6 -0.000025661 0.000184318 -0.000037141 9 6 0.000076879 -0.000106410 0.000078097 10 6 0.000056251 0.000050440 0.000038791 11 6 0.000178789 -0.000040438 -0.000138329 12 6 -0.000408889 0.000086317 -0.000304800 13 1 0.000071059 0.000039461 0.000065390 14 1 -0.000015648 -0.000025599 -0.000030985 15 1 -0.000001334 0.000015844 0.000017611 16 1 0.000019365 0.000000226 0.000017090 17 1 -0.000056512 0.000034897 -0.000002901 18 1 -0.000248844 0.001028067 -0.003027784 19 1 0.000943312 0.000175628 0.002900140 20 35 0.000276874 -0.001731565 -0.002088214 21 1 0.000897486 0.001661227 0.002397312 ------------------------------------------------------------------- Cartesian Forces: Max 0.007988246 RMS 0.002207625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006682861 RMS 0.001294379 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 36 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00153 0.00242 0.01381 0.01645 0.02038 Eigenvalues --- 0.02083 0.02193 0.02238 0.02289 0.02556 Eigenvalues --- 0.02710 0.02857 0.03332 0.04270 0.05251 Eigenvalues --- 0.05496 0.05577 0.07889 0.09489 0.10655 Eigenvalues --- 0.11854 0.12578 0.14271 0.14567 0.15158 Eigenvalues --- 0.15675 0.15894 0.15989 0.16592 0.17818 Eigenvalues --- 0.21066 0.21843 0.22039 0.22207 0.22480 Eigenvalues --- 0.22929 0.28259 0.30838 0.31639 0.32956 Eigenvalues --- 0.33781 0.34579 0.34747 0.34780 0.35208 Eigenvalues --- 0.35246 0.35459 0.35576 0.35598 0.35646 Eigenvalues --- 0.36029 0.42515 0.42627 0.46219 0.47288 Eigenvalues --- 0.482871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.01052504D-03 EMin= 1.52884155D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02821497 RMS(Int)= 0.00060870 Iteration 2 RMS(Cart)= 0.00062485 RMS(Int)= 0.00012006 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00012006 Iteration 1 RMS(Cart)= 0.00000934 RMS(Int)= 0.00000444 Iteration 2 RMS(Cart)= 0.00000607 RMS(Int)= 0.00000491 Iteration 3 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000564 Iteration 4 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000624 Iteration 5 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000666 Iteration 6 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000695 Iteration 7 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83182 0.00058 0.00000 -0.00054 -0.00054 2.83128 R2 2.63752 -0.00010 0.00000 -0.00004 -0.00004 2.63748 R3 2.64220 0.00018 0.00000 0.00013 0.00013 2.64233 R4 2.88849 0.00053 0.00000 0.00567 0.00567 2.89416 R5 3.84107 -0.00203 0.00000 -0.00279 -0.00279 3.83828 R6 2.05539 0.00033 0.00000 -0.00037 -0.00037 2.05502 R7 2.88781 0.00011 0.00000 0.00041 0.00041 2.88822 R8 2.07099 0.00035 0.00000 -0.00105 -0.00105 2.06994 R9 2.06317 -0.00043 0.00000 -0.00088 -0.00088 2.06229 R10 2.06335 0.00000 0.00000 -0.00000 -0.00000 2.06334 R11 2.06378 0.00026 0.00000 0.00061 0.00061 2.06440 R12 2.06599 -0.00044 0.00000 -0.00065 -0.00065 2.06533 R13 2.62876 -0.00004 0.00000 -0.00004 -0.00004 2.62872 R14 2.04949 0.00002 0.00000 -0.00001 -0.00001 2.04948 R15 2.62633 0.00006 0.00000 0.00017 0.00017 2.62649 R16 2.04756 -0.00002 0.00000 -0.00004 -0.00004 2.04752 R17 2.63221 -0.00006 0.00000 -0.00000 -0.00000 2.63220 R18 2.04743 -0.00002 0.00000 -0.00005 -0.00005 2.04738 R19 2.62326 0.00000 0.00000 -0.00026 -0.00026 2.62300 R20 2.04768 0.00001 0.00000 -0.00002 -0.00002 2.04766 R21 2.04734 0.00009 0.00000 0.00032 0.00032 2.04766 A1 2.08682 -0.00006 0.00000 0.00112 0.00112 2.08794 A2 2.12494 0.00015 0.00000 -0.00114 -0.00114 2.12381 A3 2.07118 -0.00010 0.00000 0.00005 0.00005 2.07123 A4 2.02720 0.00083 0.00000 0.00462 0.00432 2.03152 A5 1.95944 -0.00438 0.00000 -0.03221 -0.03215 1.92729 A6 1.86572 0.00379 0.00000 0.03287 0.03279 1.89851 A7 1.91263 0.00094 0.00000 -0.00171 -0.00193 1.91070 A8 1.91442 -0.00132 0.00000 0.00066 0.00028 1.91470 A9 1.76506 0.00016 0.00000 -0.00352 -0.00323 1.76182 A10 1.98250 -0.00025 0.00000 -0.00542 -0.00574 1.97676 A11 1.86049 -0.00141 0.00000 0.00405 0.00385 1.86434 A12 1.92174 0.00200 0.00000 0.00654 0.00602 1.92777 A13 1.85886 0.00426 0.00000 0.03644 0.03653 1.89539 A14 1.97333 -0.00408 0.00000 -0.03676 -0.03670 1.93663 A15 1.85776 -0.00030 0.00000 -0.00083 -0.00049 1.85727 A16 1.93157 -0.00003 0.00000 0.00113 0.00113 1.93270 A17 1.94459 0.00118 0.00000 -0.00034 -0.00034 1.94425 A18 1.93633 -0.00115 0.00000 -0.00016 -0.00016 1.93617 A19 1.88268 -0.00040 0.00000 -0.00116 -0.00116 1.88152 A20 1.88029 0.00041 0.00000 0.00090 0.00090 1.88119 A21 1.88605 -0.00002 0.00000 -0.00040 -0.00040 1.88566 A22 2.10864 -0.00002 0.00000 -0.00031 -0.00031 2.10833 A23 2.08513 0.00003 0.00000 0.00027 0.00027 2.08539 A24 2.08942 -0.00001 0.00000 0.00005 0.00005 2.08947 A25 2.09480 0.00007 0.00000 0.00019 0.00019 2.09498 A26 2.09086 -0.00005 0.00000 0.00038 0.00038 2.09124 A27 2.09753 -0.00002 0.00000 -0.00057 -0.00057 2.09696 A28 2.08822 0.00005 0.00000 0.00011 0.00011 2.08833 A29 2.09796 -0.00003 0.00000 -0.00068 -0.00068 2.09728 A30 2.09700 -0.00002 0.00000 0.00057 0.00057 2.09757 A31 2.09847 -0.00017 0.00000 -0.00036 -0.00036 2.09811 A32 2.09459 0.00004 0.00000 0.00029 0.00029 2.09488 A33 2.09012 0.00012 0.00000 0.00008 0.00008 2.09019 A34 2.10504 0.00016 0.00000 0.00033 0.00033 2.10537 A35 2.09121 -0.00014 0.00000 -0.00118 -0.00118 2.09003 A36 2.08686 -0.00002 0.00000 0.00086 0.00086 2.08772 D1 2.27603 0.00124 0.00000 0.03126 0.03130 2.30733 D2 -1.78714 -0.00075 0.00000 0.00306 0.00329 -1.78385 D3 0.13313 -0.00056 0.00000 0.00165 0.00138 0.13451 D4 -0.84160 0.00123 0.00000 0.02985 0.02989 -0.81171 D5 1.37842 -0.00076 0.00000 0.00165 0.00188 1.38030 D6 -2.98450 -0.00057 0.00000 0.00024 -0.00003 -2.98454 D7 -3.11025 0.00010 0.00000 -0.00140 -0.00140 -3.11164 D8 0.03216 0.00004 0.00000 -0.00194 -0.00194 0.03022 D9 0.00812 0.00011 0.00000 -0.00004 -0.00004 0.00808 D10 -3.13265 0.00006 0.00000 -0.00059 -0.00059 -3.13324 D11 3.11174 -0.00009 0.00000 0.00155 0.00155 3.11329 D12 -0.04312 -0.00001 0.00000 0.00253 0.00253 -0.04059 D13 -0.00610 -0.00010 0.00000 0.00014 0.00014 -0.00596 D14 3.12222 -0.00003 0.00000 0.00112 0.00112 3.12334 D15 -2.61800 -0.00668 0.00000 0.00000 0.00000 -2.61800 D16 -0.57636 -0.00251 0.00000 0.04422 0.04422 -0.53214 D17 1.43191 -0.00263 0.00000 0.04871 0.04880 1.48071 D18 1.42213 -0.00211 0.00000 0.04270 0.04270 1.46484 D19 -2.81941 0.00205 0.00000 0.08692 0.08692 -2.73249 D20 -0.81115 0.00194 0.00000 0.09141 0.09151 -0.71965 D21 -0.50083 -0.00211 0.00000 0.04739 0.04735 -0.45348 D22 1.54081 0.00206 0.00000 0.09161 0.09157 1.63238 D23 -2.73411 0.00195 0.00000 0.09610 0.09615 -2.63796 D24 3.09950 0.00046 0.00000 0.02345 0.02334 3.12284 D25 -1.08897 0.00071 0.00000 0.02252 0.02241 -1.06657 D26 1.01322 0.00071 0.00000 0.02168 0.02157 1.03479 D27 1.05691 -0.00041 0.00000 -0.00188 -0.00204 1.05487 D28 -3.13157 -0.00015 0.00000 -0.00281 -0.00297 -3.13453 D29 -1.02937 -0.00015 0.00000 -0.00365 -0.00380 -1.03318 D30 -0.97731 -0.00049 0.00000 -0.00361 -0.00334 -0.98065 D31 1.11740 -0.00023 0.00000 -0.00454 -0.00427 1.11313 D32 -3.06359 -0.00023 0.00000 -0.00538 -0.00511 -3.06870 D33 -0.00505 -0.00006 0.00000 -0.00025 -0.00025 -0.00529 D34 3.13854 -0.00005 0.00000 -0.00013 -0.00013 3.13840 D35 3.13573 -0.00001 0.00000 0.00030 0.00030 3.13603 D36 -0.00387 0.00001 0.00000 0.00041 0.00041 -0.00346 D37 -0.00019 0.00000 0.00000 0.00044 0.00044 0.00024 D38 -3.13937 0.00001 0.00000 0.00015 0.00015 -3.13922 D39 3.13940 -0.00001 0.00000 0.00033 0.00033 3.13973 D40 0.00022 -0.00000 0.00000 0.00004 0.00004 0.00027 D41 0.00219 0.00001 0.00000 -0.00034 -0.00034 0.00185 D42 -3.13650 0.00001 0.00000 -0.00076 -0.00076 -3.13726 D43 3.14137 -0.00000 0.00000 -0.00006 -0.00006 3.14131 D44 0.00268 -0.00001 0.00000 -0.00048 -0.00048 0.00220 D45 0.00101 0.00004 0.00000 0.00005 0.00005 0.00106 D46 -3.12735 -0.00003 0.00000 -0.00091 -0.00091 -3.12826 D47 3.13971 0.00005 0.00000 0.00047 0.00047 3.14018 D48 0.01135 -0.00003 0.00000 -0.00049 -0.00049 0.01086 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000680 0.000300 NO Maximum Displacement 0.100188 0.001800 NO RMS Displacement 0.028149 0.001200 NO Predicted change in Energy=-5.302153D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176425 0.152554 -0.386466 2 6 0 0.606147 0.611457 0.973497 3 6 0 2.058062 0.319195 1.363485 4 6 0 2.250533 0.117786 2.866261 5 1 0 3.294266 -0.106157 3.095741 6 1 0 1.969596 1.011972 3.427429 7 1 0 1.642794 -0.714726 3.229673 8 6 0 -1.020021 -0.551411 -0.531063 9 6 0 -1.424800 -1.019680 -1.776827 10 6 0 -0.638200 -0.783287 -2.898052 11 6 0 0.554882 -0.076623 -2.766300 12 6 0 0.958006 0.387518 -1.521834 13 1 0 1.881695 0.946917 -1.432390 14 1 0 1.170829 0.114604 -3.637033 15 1 0 -0.952504 -1.145117 -3.869706 16 1 0 -2.355215 -1.566985 -1.870417 17 1 0 -1.640325 -0.734289 0.339571 18 1 0 2.345168 -0.603528 0.847752 19 1 0 2.719023 1.101557 0.986640 20 35 0 0.228751 2.593773 1.204770 21 1 0 -0.065553 0.185498 1.715097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498249 0.000000 3 C 2.575006 1.531525 0.000000 4 C 3.857896 2.555440 1.528380 0.000000 5 H 4.681200 3.499268 2.170215 1.091875 0.000000 6 H 4.301146 2.835699 2.178906 1.092431 1.764932 7 H 3.997359 2.814912 2.173499 1.092928 1.765122 8 C 1.395693 2.502075 3.717776 4.762998 5.653762 9 C 2.423047 3.788090 4.876932 6.029938 6.844415 10 C 2.801335 4.299139 5.161976 6.510300 7.200580 11 C 2.420611 3.802914 4.412635 5.885470 6.470596 12 C 1.398262 2.529947 3.088666 4.582440 5.198445 13 H 2.152421 2.743693 2.870899 4.393393 4.858836 14 H 3.399479 4.671478 5.082737 6.592313 7.063141 15 H 3.884764 5.382523 6.212407 7.564893 8.223864 16 H 3.401195 4.647916 5.787298 6.818173 7.662466 17 H 2.148070 2.694351 3.979484 4.716881 5.686933 18 H 2.607374 2.125134 1.095366 2.145606 2.490304 19 H 3.041518 2.169013 1.091317 2.172616 2.497555 20 Br 2.914502 2.031131 2.923231 3.602592 4.501420 21 H 2.115705 1.087471 2.156676 2.587280 3.644123 6 7 8 9 10 6 H 0.000000 7 H 1.768444 0.000000 8 C 5.201118 4.610899 0.000000 9 C 6.537110 5.879470 1.391060 0.000000 10 C 7.073561 6.538857 2.408773 1.389880 0.000000 11 C 6.445830 6.127187 2.775252 2.405733 1.392902 12 C 5.090036 4.925515 2.403290 2.779026 2.410940 13 H 4.861049 4.955095 3.387821 3.862518 3.389933 14 H 7.165885 6.932690 3.858814 3.388843 2.150556 15 H 8.151066 7.571129 3.391693 2.149172 1.083429 16 H 7.309048 6.536157 2.146626 1.083501 2.149036 17 H 5.061207 4.374007 1.084540 2.146402 3.389522 18 H 3.066860 2.485808 3.637079 4.612402 4.792061 19 H 2.554822 3.080317 4.360754 5.413655 5.469408 20 Br 3.236178 4.128670 3.803252 4.968017 5.384170 21 H 2.785135 2.454139 2.549367 3.936182 4.748432 11 12 13 14 15 11 C 0.000000 12 C 1.388031 0.000000 13 H 2.141818 1.083573 0.000000 14 H 1.083575 2.143324 2.461407 0.000000 15 H 2.152067 3.392863 4.283666 2.479834 0.000000 16 H 3.390051 3.862515 4.946006 4.287384 2.478452 17 H 3.859779 3.387418 4.286132 4.943338 4.284845 18 H 4.067447 2.919132 2.796021 4.691277 5.781208 19 H 4.489563 3.146979 2.564516 4.974870 6.489357 20 Br 4.796538 3.582422 3.521218 5.520584 6.412875 21 H 4.531728 3.400913 3.778652 5.493538 5.809237 16 17 18 19 20 16 H 0.000000 17 H 2.467489 0.000000 18 H 5.514553 4.019889 0.000000 19 H 6.405606 4.774196 1.751105 0.000000 20 Br 5.783214 3.913823 3.850898 2.911314 0.000000 21 H 4.601049 2.284290 2.680751 3.020543 2.479282 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4984914 0.5536119 0.4799330 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 739.5214169159 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.10D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.010366 -0.012663 -0.024699 Rot= 0.999994 0.002975 0.000997 0.001306 Ang= 0.39 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83515122 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001041373 0.003198992 -0.001552419 2 6 -0.001144496 -0.003480632 0.002439003 3 6 -0.000500301 -0.003589971 -0.001066759 4 6 0.000491344 0.003630273 0.000379213 5 1 -0.000009110 -0.000028991 -0.000022138 6 1 0.000012395 -0.000042355 0.000003136 7 1 0.000038814 -0.000036087 -0.000075278 8 6 0.000009127 -0.000002470 0.000014840 9 6 0.000043968 0.000031983 -0.000069396 10 6 -0.000078661 -0.000024434 0.000079059 11 6 0.000023556 -0.000008924 -0.000062872 12 6 0.000014840 0.000077405 0.000120450 13 1 -0.000015784 -0.000035606 -0.000068584 14 1 -0.000022212 0.000000516 -0.000016969 15 1 0.000061941 0.000017807 -0.000022828 16 1 -0.000001834 -0.000006213 0.000054995 17 1 -0.000001165 0.000030478 0.000002845 18 1 0.000018800 0.000070951 -0.000220058 19 1 0.000002618 0.000081845 0.000111298 20 35 0.000029259 0.000000814 -0.000167212 21 1 -0.000014472 0.000114618 0.000139676 ------------------------------------------------------------------- Cartesian Forces: Max 0.003630273 RMS 0.000985210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003290377 RMS 0.000545347 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 36 out of 61 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= -5.40D-04 DEPred=-5.30D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 1.3931D+00 6.7366D-01 Trust test= 1.02D+00 RLast= 2.25D-01 DXMaxT set to 8.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00153 0.00242 0.01356 0.01645 0.02038 Eigenvalues --- 0.02082 0.02194 0.02238 0.02289 0.02556 Eigenvalues --- 0.02710 0.02857 0.03337 0.04251 0.05248 Eigenvalues --- 0.05495 0.05588 0.07855 0.09571 0.10634 Eigenvalues --- 0.11808 0.12579 0.14272 0.14593 0.15159 Eigenvalues --- 0.15671 0.15894 0.15989 0.16551 0.17776 Eigenvalues --- 0.21079 0.21871 0.22087 0.22188 0.22493 Eigenvalues --- 0.22917 0.28258 0.30877 0.31638 0.32956 Eigenvalues --- 0.33782 0.34578 0.34748 0.34768 0.35208 Eigenvalues --- 0.35246 0.35459 0.35576 0.35598 0.35646 Eigenvalues --- 0.36021 0.42517 0.42619 0.46218 0.47287 Eigenvalues --- 0.482871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.31484752D-06 EMin= 1.53398910D-03 Quartic linear search produced a step of 0.07713. Iteration 1 RMS(Cart)= 0.00296897 RMS(Int)= 0.00001275 Iteration 2 RMS(Cart)= 0.00000799 RMS(Int)= 0.00001011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001011 Iteration 1 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83128 0.00007 -0.00004 0.00020 0.00015 2.83144 R2 2.63748 -0.00005 -0.00000 -0.00006 -0.00006 2.63742 R3 2.64233 0.00001 0.00001 -0.00002 -0.00001 2.64232 R4 2.89416 -0.00019 0.00044 -0.00095 -0.00051 2.89365 R5 3.83828 -0.00002 -0.00021 0.00163 0.00141 3.83970 R6 2.05502 0.00006 -0.00003 0.00006 0.00003 2.05506 R7 2.88822 -0.00012 0.00003 -0.00043 -0.00040 2.88782 R8 2.06994 0.00005 -0.00008 0.00004 -0.00004 2.06990 R9 2.06229 0.00002 -0.00007 0.00019 0.00012 2.06241 R10 2.06334 -0.00001 -0.00000 -0.00002 -0.00002 2.06333 R11 2.06440 -0.00004 0.00005 -0.00019 -0.00014 2.06425 R12 2.06533 -0.00002 -0.00005 0.00006 0.00001 2.06534 R13 2.62872 -0.00002 -0.00000 -0.00005 -0.00005 2.62867 R14 2.04948 -0.00000 -0.00000 -0.00001 -0.00001 2.04947 R15 2.62649 -0.00003 0.00001 -0.00013 -0.00011 2.62638 R16 2.04752 -0.00000 -0.00000 0.00001 0.00001 2.04753 R17 2.63220 -0.00001 -0.00000 0.00003 0.00003 2.63224 R18 2.04738 -0.00000 -0.00000 -0.00002 -0.00002 2.04736 R19 2.62300 0.00004 -0.00002 0.00010 0.00008 2.62308 R20 2.04766 0.00000 -0.00000 0.00001 0.00001 2.04767 R21 2.04766 -0.00004 0.00002 -0.00014 -0.00011 2.04754 A1 2.08794 -0.00008 0.00009 -0.00042 -0.00033 2.08761 A2 2.12381 0.00006 -0.00009 0.00038 0.00029 2.12410 A3 2.07123 0.00002 0.00000 0.00004 0.00005 2.07127 A4 2.03152 -0.00004 0.00033 -0.00044 -0.00013 2.03138 A5 1.92729 -0.00132 -0.00248 -0.00058 -0.00306 1.92424 A6 1.89851 0.00129 0.00253 -0.00012 0.00241 1.90091 A7 1.91070 -0.00003 -0.00015 -0.00043 -0.00060 1.91011 A8 1.91470 0.00011 0.00002 0.00171 0.00170 1.91640 A9 1.76182 0.00002 -0.00025 -0.00006 -0.00029 1.76154 A10 1.97676 -0.00007 -0.00044 0.00010 -0.00037 1.97639 A11 1.86434 -0.00005 0.00030 0.00084 0.00112 1.86546 A12 1.92777 0.00010 0.00046 -0.00148 -0.00106 1.92671 A13 1.89539 0.00142 0.00282 0.00008 0.00290 1.89830 A14 1.93663 -0.00126 -0.00283 0.00067 -0.00216 1.93447 A15 1.85727 -0.00004 -0.00004 -0.00019 -0.00019 1.85708 A16 1.93270 -0.00003 0.00009 -0.00016 -0.00007 1.93263 A17 1.94425 0.00007 -0.00003 0.00007 0.00005 1.94430 A18 1.93617 -0.00010 -0.00001 -0.00023 -0.00024 1.93593 A19 1.88152 0.00000 -0.00009 0.00034 0.00025 1.88177 A20 1.88119 0.00002 0.00007 -0.00053 -0.00046 1.88073 A21 1.88566 0.00004 -0.00003 0.00051 0.00048 1.88614 A22 2.10833 0.00001 -0.00002 0.00012 0.00009 2.10842 A23 2.08539 -0.00002 0.00002 -0.00018 -0.00016 2.08524 A24 2.08947 0.00001 0.00000 0.00006 0.00006 2.08953 A25 2.09498 0.00000 0.00001 -0.00008 -0.00006 2.09492 A26 2.09124 -0.00005 0.00003 -0.00041 -0.00038 2.09087 A27 2.09696 0.00005 -0.00004 0.00049 0.00044 2.09740 A28 2.08833 0.00001 0.00001 -0.00001 -0.00000 2.08833 A29 2.09728 0.00007 -0.00005 0.00064 0.00059 2.09787 A30 2.09757 -0.00007 0.00004 -0.00063 -0.00059 2.09698 A31 2.09811 -0.00001 -0.00003 0.00012 0.00010 2.09821 A32 2.09488 -0.00002 0.00002 -0.00025 -0.00022 2.09465 A33 2.09019 0.00003 0.00001 0.00012 0.00013 2.09032 A34 2.10537 -0.00003 0.00003 -0.00019 -0.00017 2.10520 A35 2.09003 0.00008 -0.00009 0.00067 0.00058 2.09061 A36 2.08772 -0.00006 0.00007 -0.00048 -0.00041 2.08731 D1 2.30733 0.00081 0.00241 -0.00028 0.00214 2.30946 D2 -1.78385 -0.00042 0.00025 -0.00174 -0.00146 -1.78531 D3 0.13451 -0.00039 0.00011 -0.00216 -0.00208 0.13243 D4 -0.81171 0.00080 0.00231 -0.00040 0.00191 -0.80981 D5 1.38030 -0.00043 0.00014 -0.00186 -0.00169 1.37860 D6 -2.98454 -0.00040 -0.00000 -0.00228 -0.00231 -2.98684 D7 -3.11164 0.00000 -0.00011 0.00010 -0.00001 -3.11165 D8 0.03022 0.00001 -0.00015 0.00040 0.00025 0.03047 D9 0.00808 0.00001 -0.00000 0.00022 0.00022 0.00830 D10 -3.13324 0.00002 -0.00005 0.00052 0.00048 -3.13277 D11 3.11329 -0.00000 0.00012 0.00005 0.00017 3.11346 D12 -0.04059 0.00000 0.00020 -0.00002 0.00018 -0.04041 D13 -0.00596 -0.00001 0.00001 -0.00006 -0.00005 -0.00601 D14 3.12334 -0.00000 0.00009 -0.00013 -0.00004 3.12330 D15 -2.61800 -0.00329 0.00000 0.00000 0.00000 -2.61800 D16 -0.53214 -0.00161 0.00341 0.00071 0.00412 -0.52802 D17 1.48071 -0.00164 0.00376 0.00020 0.00397 1.48468 D18 1.46484 -0.00142 0.00329 0.00152 0.00482 1.46965 D19 -2.73249 0.00026 0.00670 0.00223 0.00894 -2.72356 D20 -0.71965 0.00023 0.00706 0.00172 0.00879 -0.71086 D21 -0.45348 -0.00148 0.00365 0.00095 0.00460 -0.44888 D22 1.63238 0.00020 0.00706 0.00166 0.00872 1.64110 D23 -2.63796 0.00017 0.00742 0.00115 0.00857 -2.62939 D24 3.12284 0.00056 0.00180 0.00305 0.00484 3.12768 D25 -1.06657 0.00060 0.00173 0.00342 0.00514 -1.06143 D26 1.03479 0.00063 0.00166 0.00397 0.00562 1.04041 D27 1.05487 -0.00028 -0.00016 0.00189 0.00172 1.05659 D28 -3.13453 -0.00024 -0.00023 0.00226 0.00202 -3.13252 D29 -1.03318 -0.00022 -0.00029 0.00281 0.00250 -1.03068 D30 -0.98065 -0.00036 -0.00026 0.00169 0.00145 -0.97920 D31 1.11313 -0.00032 -0.00033 0.00206 0.00175 1.11488 D32 -3.06870 -0.00030 -0.00039 0.00260 0.00223 -3.06647 D33 -0.00529 -0.00001 -0.00002 -0.00011 -0.00013 -0.00543 D34 3.13840 -0.00001 -0.00001 -0.00040 -0.00041 3.13799 D35 3.13603 -0.00001 0.00002 -0.00041 -0.00039 3.13564 D36 -0.00346 -0.00001 0.00003 -0.00070 -0.00067 -0.00413 D37 0.00024 -0.00000 0.00003 -0.00016 -0.00012 0.00012 D38 -3.13922 -0.00000 0.00001 -0.00017 -0.00016 -3.13938 D39 3.13973 0.00000 0.00003 0.00013 0.00016 3.13988 D40 0.00027 0.00000 0.00000 0.00011 0.00012 0.00038 D41 0.00185 0.00001 -0.00003 0.00032 0.00029 0.00214 D42 -3.13726 0.00001 -0.00006 0.00047 0.00041 -3.13685 D43 3.14131 0.00001 -0.00000 0.00033 0.00033 -3.14154 D44 0.00220 0.00001 -0.00004 0.00049 0.00045 0.00265 D45 0.00106 -0.00000 0.00000 -0.00020 -0.00020 0.00086 D46 -3.12826 -0.00001 -0.00007 -0.00015 -0.00022 -3.12848 D47 3.14018 -0.00000 0.00004 -0.00036 -0.00032 3.13985 D48 0.01086 -0.00001 -0.00004 -0.00030 -0.00034 0.01052 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.011008 0.001800 NO RMS Displacement 0.002969 0.001200 NO Predicted change in Energy=-3.888579D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176557 0.151810 -0.386018 2 6 0 0.606001 0.610129 0.974319 3 6 0 2.058025 0.318971 1.363671 4 6 0 2.250449 0.116658 2.866118 5 1 0 3.295266 -0.101676 3.096031 6 1 0 1.963771 1.008293 3.428296 7 1 0 1.647663 -0.720309 3.227554 8 6 0 -1.020525 -0.550951 -0.530905 9 6 0 -1.425554 -1.018873 -1.776687 10 6 0 -0.638578 -0.783167 -2.897718 11 6 0 0.555043 -0.077417 -2.765758 12 6 0 0.958564 0.386247 -1.521196 13 1 0 1.882803 0.944677 -1.432104 14 1 0 1.170970 0.113497 -3.636579 15 1 0 -0.952419 -1.144585 -3.869663 16 1 0 -2.356382 -1.565539 -1.869942 17 1 0 -1.641230 -0.732913 0.339629 18 1 0 2.348359 -0.600657 0.844274 19 1 0 2.716783 1.104922 0.990267 20 35 0 0.230433 2.594316 1.199011 21 1 0 -0.066441 0.187594 1.717230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498331 0.000000 3 C 2.574738 1.531255 0.000000 4 C 3.857285 2.554726 1.528170 0.000000 5 H 4.681374 3.498638 2.169972 1.091866 0.000000 6 H 4.298452 2.832680 2.178698 1.092356 1.765024 7 H 3.997831 2.816415 2.173145 1.092932 1.764823 8 C 1.395661 2.501878 3.718017 4.762849 5.655312 9 C 2.423060 3.787994 4.877192 6.029765 6.846223 10 C 2.801297 4.299177 5.161958 6.509836 7.201707 11 C 2.420529 3.803090 4.412285 5.884734 6.470702 12 C 1.398258 2.530221 3.088009 4.581503 5.197790 13 H 2.152722 2.744634 2.870290 4.392663 4.857356 14 H 3.399481 4.671853 5.082478 6.591688 7.063070 15 H 3.884715 5.382551 6.212291 7.564380 8.225046 16 H 3.401044 4.647480 5.787454 6.817840 7.664522 17 H 2.147940 2.693815 3.979900 4.716999 5.689042 18 H 2.607020 2.125730 1.095346 2.147552 2.493195 19 H 3.042258 2.168058 1.091381 2.170932 2.494947 20 Br 2.912225 2.031880 2.923081 3.605343 4.501140 21 H 2.117542 1.087488 2.157688 2.587074 3.644974 6 7 8 9 10 6 H 0.000000 7 H 1.768696 0.000000 8 C 5.197358 4.612366 0.000000 9 C 6.533665 5.880156 1.391033 0.000000 10 C 7.071068 6.538334 2.408654 1.389820 0.000000 11 C 6.444346 6.125922 2.775107 2.405694 1.392920 12 C 5.088699 4.924424 2.403292 2.779147 2.411059 13 H 4.861490 4.953774 3.387976 3.862576 3.389813 14 H 7.165309 6.931002 3.858673 3.388716 2.150438 15 H 8.148574 7.570398 3.391806 2.149467 1.083419 16 H 7.304769 6.536915 2.146375 1.083504 2.149251 17 H 5.056450 4.376881 1.084533 2.146412 3.389432 18 H 3.068191 2.487029 3.639089 4.613758 4.791410 19 H 2.553498 3.078951 4.361577 5.415302 5.471724 20 Br 3.238772 4.136456 3.801343 4.965099 5.380126 21 H 2.779038 2.458357 2.551438 3.938300 4.750523 11 12 13 14 15 11 C 0.000000 12 C 1.388074 0.000000 13 H 2.141555 1.083513 0.000000 14 H 1.083579 2.143444 2.461154 0.000000 15 H 2.151719 3.392727 4.283130 2.479088 0.000000 16 H 3.390190 3.862636 4.946067 4.287468 2.479355 17 H 3.859626 3.387346 4.286275 4.943188 4.285099 18 H 4.064738 2.915641 2.790465 4.687676 5.780329 19 H 4.492079 3.148853 2.566921 4.977968 6.491706 20 Br 4.791964 3.578445 3.517726 5.515614 6.408586 21 H 4.533614 3.402573 3.780348 5.495448 5.811457 16 17 18 19 20 16 H 0.000000 17 H 2.467167 0.000000 18 H 5.516571 4.023553 0.000000 19 H 6.406962 4.774227 1.751014 0.000000 20 Br 5.780525 3.913069 3.849585 2.905823 0.000000 21 H 4.602729 2.285843 2.686010 3.019321 2.479717 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4971335 0.5542677 0.4803137 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 739.6298871148 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.09D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.000329 0.000316 -0.002137 Rot= 1.000000 0.000454 0.000119 0.000436 Ang= 0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83515512 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000949110 0.002968326 -0.001335683 2 6 -0.001167508 -0.003034103 0.002027623 3 6 -0.000307364 -0.003130365 -0.001059443 4 6 0.000515658 0.003203056 0.000364193 5 1 0.000003596 -0.000007220 0.000003027 6 1 0.000003797 -0.000005351 -0.000004845 7 1 0.000002638 -0.000001762 -0.000005612 8 6 0.000012069 0.000009480 0.000016849 9 6 0.000002104 -0.000007436 -0.000036019 10 6 -0.000018738 0.000000576 0.000022398 11 6 0.000000499 -0.000001770 -0.000011847 12 6 0.000005033 0.000017272 0.000041335 13 1 0.000003282 -0.000006340 -0.000011280 14 1 -0.000003246 0.000000189 0.000001841 15 1 0.000001607 -0.000004092 -0.000004036 16 1 -0.000001068 0.000001391 0.000005851 17 1 -0.000000961 0.000007075 -0.000001290 18 1 -0.000006983 -0.000000207 -0.000011445 19 1 -0.000001239 -0.000005473 -0.000012444 20 35 0.000006568 -0.000007297 0.000004251 21 1 0.000001146 0.000004051 0.000006577 ------------------------------------------------------------------- Cartesian Forces: Max 0.003203056 RMS 0.000871562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003017183 RMS 0.000497782 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 36 out of 61 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= -3.90D-06 DEPred=-3.89D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-02 DXNew= 1.3931D+00 7.0516D-02 Trust test= 1.00D+00 RLast= 2.35D-02 DXMaxT set to 8.28D-01 ITU= 1 1 0 Eigenvalues --- 0.00153 0.00242 0.01373 0.01645 0.02038 Eigenvalues --- 0.02075 0.02193 0.02238 0.02289 0.02555 Eigenvalues --- 0.02711 0.02857 0.03335 0.04251 0.05240 Eigenvalues --- 0.05491 0.05593 0.07809 0.09561 0.10643 Eigenvalues --- 0.11774 0.12575 0.14271 0.14576 0.15122 Eigenvalues --- 0.15670 0.15895 0.15990 0.16532 0.17798 Eigenvalues --- 0.21075 0.21864 0.22098 0.22243 0.22489 Eigenvalues --- 0.22966 0.28256 0.30780 0.31638 0.32946 Eigenvalues --- 0.33777 0.34577 0.34745 0.34766 0.35200 Eigenvalues --- 0.35243 0.35459 0.35576 0.35598 0.35647 Eigenvalues --- 0.36021 0.42504 0.42628 0.46201 0.47287 Eigenvalues --- 0.483021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.92264941D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98291 0.01709 Iteration 1 RMS(Cart)= 0.00025179 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83144 0.00001 -0.00000 0.00003 0.00003 2.83147 R2 2.63742 -0.00001 0.00000 -0.00003 -0.00003 2.63739 R3 2.64232 -0.00001 0.00000 -0.00003 -0.00003 2.64230 R4 2.89365 0.00000 0.00001 0.00007 0.00007 2.89373 R5 3.83970 -0.00001 -0.00002 -0.00007 -0.00010 3.83960 R6 2.05506 0.00000 -0.00000 0.00001 0.00000 2.05506 R7 2.88782 -0.00000 0.00001 -0.00004 -0.00003 2.88779 R8 2.06990 0.00000 0.00000 0.00001 0.00001 2.06991 R9 2.06241 -0.00000 -0.00000 -0.00001 -0.00001 2.06240 R10 2.06333 0.00001 0.00000 0.00002 0.00002 2.06335 R11 2.06425 -0.00001 0.00000 -0.00003 -0.00003 2.06423 R12 2.06534 -0.00000 -0.00000 -0.00000 -0.00000 2.06534 R13 2.62867 0.00002 0.00000 0.00004 0.00005 2.62872 R14 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04946 R15 2.62638 -0.00002 0.00000 -0.00005 -0.00005 2.62633 R16 2.04753 -0.00000 -0.00000 -0.00000 -0.00000 2.04752 R17 2.63224 0.00001 -0.00000 0.00002 0.00002 2.63226 R18 2.04736 0.00000 0.00000 0.00001 0.00001 2.04738 R19 2.62308 0.00001 -0.00000 0.00003 0.00002 2.62310 R20 2.04767 -0.00000 -0.00000 -0.00001 -0.00001 2.04766 R21 2.04754 -0.00000 0.00000 -0.00001 -0.00000 2.04754 A1 2.08761 0.00000 0.00001 0.00000 0.00001 2.08762 A2 2.12410 -0.00001 -0.00000 -0.00004 -0.00004 2.12406 A3 2.07127 0.00001 -0.00000 0.00003 0.00003 2.07130 A4 2.03138 -0.00000 0.00000 -0.00009 -0.00009 2.03129 A5 1.92424 -0.00110 0.00005 0.00002 0.00007 1.92431 A6 1.90091 0.00112 -0.00004 0.00011 0.00007 1.90098 A7 1.91011 -0.00010 0.00001 -0.00000 0.00001 1.91011 A8 1.91640 0.00010 -0.00003 -0.00001 -0.00004 1.91637 A9 1.76154 -0.00001 0.00000 -0.00002 -0.00001 1.76152 A10 1.97639 -0.00006 0.00001 -0.00018 -0.00017 1.97622 A11 1.86546 -0.00001 -0.00002 -0.00009 -0.00011 1.86535 A12 1.92671 0.00008 0.00002 -0.00000 0.00002 1.92672 A13 1.89830 0.00123 -0.00005 0.00015 0.00010 1.89839 A14 1.93447 -0.00114 0.00004 0.00015 0.00018 1.93466 A15 1.85708 -0.00002 0.00000 -0.00003 -0.00002 1.85706 A16 1.93263 0.00001 0.00000 0.00007 0.00007 1.93270 A17 1.94430 0.00000 -0.00000 0.00002 0.00002 1.94432 A18 1.93593 -0.00001 0.00000 -0.00009 -0.00008 1.93585 A19 1.88177 -0.00000 -0.00000 0.00002 0.00002 1.88178 A20 1.88073 -0.00000 0.00001 -0.00006 -0.00005 1.88068 A21 1.88614 0.00000 -0.00001 0.00003 0.00002 1.88616 A22 2.10842 0.00000 -0.00000 0.00001 0.00001 2.10843 A23 2.08524 -0.00000 0.00000 -0.00001 -0.00001 2.08523 A24 2.08953 -0.00000 -0.00000 -0.00000 -0.00000 2.08953 A25 2.09492 -0.00001 0.00000 -0.00002 -0.00002 2.09490 A26 2.09087 -0.00000 0.00001 -0.00003 -0.00003 2.09084 A27 2.09740 0.00001 -0.00001 0.00006 0.00005 2.09745 A28 2.08833 0.00000 0.00000 0.00001 0.00001 2.08834 A29 2.09787 0.00000 -0.00001 0.00004 0.00003 2.09790 A30 2.09698 -0.00000 0.00001 -0.00004 -0.00003 2.09695 A31 2.09821 0.00000 -0.00000 0.00002 0.00002 2.09823 A32 2.09465 -0.00000 0.00000 -0.00002 -0.00002 2.09464 A33 2.09032 -0.00000 -0.00000 -0.00000 -0.00000 2.09032 A34 2.10520 -0.00001 0.00000 -0.00005 -0.00004 2.10515 A35 2.09061 0.00002 -0.00001 0.00010 0.00009 2.09070 A36 2.08731 -0.00001 0.00001 -0.00006 -0.00005 2.08726 D1 2.30946 0.00073 -0.00004 -0.00020 -0.00024 2.30923 D2 -1.78531 -0.00037 0.00003 -0.00026 -0.00024 -1.78555 D3 0.13243 -0.00035 0.00004 -0.00021 -0.00018 0.13225 D4 -0.80981 0.00073 -0.00003 -0.00025 -0.00029 -0.81009 D5 1.37860 -0.00037 0.00003 -0.00032 -0.00029 1.37831 D6 -2.98684 -0.00035 0.00004 -0.00027 -0.00023 -2.98707 D7 -3.11165 0.00000 0.00000 0.00007 0.00007 -3.11158 D8 0.03047 0.00000 -0.00000 0.00012 0.00011 0.03058 D9 0.00830 0.00000 -0.00000 0.00012 0.00012 0.00842 D10 -3.13277 0.00000 -0.00001 0.00017 0.00016 -3.13261 D11 3.11346 0.00000 -0.00000 0.00001 0.00001 3.11347 D12 -0.04041 0.00000 -0.00000 0.00007 0.00007 -0.04034 D13 -0.00601 -0.00000 0.00000 -0.00004 -0.00004 -0.00605 D14 3.12330 0.00000 0.00000 0.00002 0.00002 3.12332 D15 -2.61800 -0.00302 -0.00000 0.00000 -0.00000 -2.61800 D16 -0.52802 -0.00153 -0.00007 0.00002 -0.00005 -0.52807 D17 1.48468 -0.00153 -0.00007 -0.00006 -0.00013 1.48455 D18 1.46965 -0.00142 -0.00008 0.00005 -0.00003 1.46962 D19 -2.72356 0.00006 -0.00015 0.00007 -0.00008 -2.72364 D20 -0.71086 0.00007 -0.00015 -0.00001 -0.00016 -0.71102 D21 -0.44888 -0.00141 -0.00008 0.00007 -0.00000 -0.44888 D22 1.64110 0.00007 -0.00015 0.00009 -0.00005 1.64104 D23 -2.62939 0.00008 -0.00015 0.00002 -0.00013 -2.62952 D24 3.12768 0.00053 -0.00008 -0.00023 -0.00032 3.12737 D25 -1.06143 0.00054 -0.00009 -0.00014 -0.00023 -1.06166 D26 1.04041 0.00054 -0.00010 -0.00015 -0.00024 1.04017 D27 1.05659 -0.00024 -0.00003 -0.00011 -0.00014 1.05645 D28 -3.13252 -0.00024 -0.00003 -0.00002 -0.00006 -3.13257 D29 -1.03068 -0.00024 -0.00004 -0.00003 -0.00007 -1.03075 D30 -0.97920 -0.00030 -0.00002 -0.00025 -0.00028 -0.97948 D31 1.11488 -0.00030 -0.00003 -0.00016 -0.00019 1.11469 D32 -3.06647 -0.00030 -0.00004 -0.00017 -0.00020 -3.06667 D33 -0.00543 -0.00000 0.00000 -0.00011 -0.00011 -0.00554 D34 3.13799 -0.00000 0.00001 -0.00009 -0.00008 3.13791 D35 3.13564 -0.00000 0.00001 -0.00016 -0.00015 3.13549 D36 -0.00413 -0.00000 0.00001 -0.00013 -0.00012 -0.00425 D37 0.00012 0.00000 0.00000 0.00002 0.00002 0.00014 D38 -3.13938 -0.00000 0.00000 -0.00004 -0.00004 -3.13942 D39 3.13988 -0.00000 -0.00000 -0.00001 -0.00001 3.13987 D40 0.00038 -0.00000 -0.00000 -0.00007 -0.00007 0.00031 D41 0.00214 0.00000 -0.00000 0.00006 0.00006 0.00220 D42 -3.13685 0.00000 -0.00001 0.00004 0.00004 -3.13681 D43 -3.14154 0.00000 -0.00001 0.00012 0.00012 -3.14143 D44 0.00265 0.00000 -0.00001 0.00010 0.00010 0.00275 D45 0.00086 -0.00000 0.00000 -0.00005 -0.00005 0.00081 D46 -3.12848 -0.00000 0.00000 -0.00011 -0.00011 -3.12859 D47 3.13985 -0.00000 0.00001 -0.00003 -0.00003 3.13983 D48 0.01052 -0.00000 0.00001 -0.00009 -0.00009 0.01043 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000977 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-1.945798D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4983 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3957 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3983 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5313 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0319 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0875 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5282 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0953 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0914 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0924 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0929 -DE/DX = 0.0 ! ! R13 R(8,9) 1.391 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3898 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3929 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3881 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0835 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.611 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.7019 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.6751 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.3897 -DE/DX = 0.0 ! ! A5 A(1,2,20) 110.2507 -DE/DX = -0.0011 ! ! A6 A(1,2,21) 108.9141 -DE/DX = 0.0011 ! ! A7 A(3,2,20) 109.441 -DE/DX = -0.0001 ! ! A8 A(3,2,21) 109.8018 -DE/DX = 0.0001 ! ! A9 A(20,2,21) 100.9285 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.2388 -DE/DX = -0.0001 ! ! A11 A(2,3,18) 106.8829 -DE/DX = 0.0 ! ! A12 A(2,3,19) 110.3921 -DE/DX = 0.0001 ! ! A13 A(4,3,18) 108.7643 -DE/DX = 0.0012 ! ! A14 A(4,3,19) 110.8373 -DE/DX = -0.0011 ! ! A15 A(18,3,19) 106.4028 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.7315 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.4 -DE/DX = 0.0 ! ! A18 A(3,4,7) 110.9206 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.8173 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.758 -DE/DX = 0.0 ! ! A21 A(6,4,7) 108.0679 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.8035 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.4752 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.7214 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.0301 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7978 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.1721 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.6525 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.1992 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1482 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.2184 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0148 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.7666 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6189 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.7831 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.5943 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 132.3226 -DE/DX = 0.0007 ! ! D2 D(8,1,2,20) -102.2907 -DE/DX = -0.0004 ! ! D3 D(8,1,2,21) 7.5877 -DE/DX = -0.0004 ! ! D4 D(12,1,2,3) -46.3986 -DE/DX = 0.0007 ! ! D5 D(12,1,2,20) 78.9882 -DE/DX = -0.0004 ! ! D6 D(12,1,2,21) -171.1334 -DE/DX = -0.0004 ! ! D7 D(2,1,8,9) -178.2843 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.7457 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.4756 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.4944 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 178.3884 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -2.3152 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.3444 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 178.952 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -150.0002 -DE/DX = -0.003 ! ! D16 D(1,2,3,18) -30.2533 -DE/DX = -0.0015 ! ! D17 D(1,2,3,19) 85.0659 -DE/DX = -0.0015 ! ! D18 D(20,2,3,4) 84.2048 -DE/DX = -0.0014 ! ! D19 D(20,2,3,18) -156.0483 -DE/DX = 0.0001 ! ! D20 D(20,2,3,19) -40.7292 -DE/DX = 0.0001 ! ! D21 D(21,2,3,4) -25.7189 -DE/DX = -0.0014 ! ! D22 D(21,2,3,18) 94.0279 -DE/DX = 0.0001 ! ! D23 D(21,2,3,19) -150.6529 -DE/DX = 0.0001 ! ! D24 D(2,3,4,5) 179.2029 -DE/DX = 0.0005 ! ! D25 D(2,3,4,6) -60.8152 -DE/DX = 0.0005 ! ! D26 D(2,3,4,7) 59.6111 -DE/DX = 0.0005 ! ! D27 D(18,3,4,5) 60.5383 -DE/DX = -0.0002 ! ! D28 D(18,3,4,6) -179.4799 -DE/DX = -0.0002 ! ! D29 D(18,3,4,7) -59.0536 -DE/DX = -0.0002 ! ! D30 D(19,3,4,5) -56.1039 -DE/DX = -0.0003 ! ! D31 D(19,3,4,6) 63.8779 -DE/DX = -0.0003 ! ! D32 D(19,3,4,7) -175.6957 -DE/DX = -0.0003 ! ! D33 D(1,8,9,10) -0.3109 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.7936 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.659 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.2365 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 0.0069 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.8732 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.902 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) 0.0219 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.1227 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.7283 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) -179.9971 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.1519 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) 0.049 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -179.2487 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.9004 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.6027 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01734755 RMS(Int)= 0.00824113 Iteration 2 RMS(Cart)= 0.00022556 RMS(Int)= 0.00824018 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00824018 Iteration 1 RMS(Cart)= 0.01130651 RMS(Int)= 0.00535809 Iteration 2 RMS(Cart)= 0.00736510 RMS(Int)= 0.00593633 Iteration 3 RMS(Cart)= 0.00479524 RMS(Int)= 0.00681856 Iteration 4 RMS(Cart)= 0.00312115 RMS(Int)= 0.00753486 Iteration 5 RMS(Cart)= 0.00203115 RMS(Int)= 0.00804455 Iteration 6 RMS(Cart)= 0.00132167 RMS(Int)= 0.00839108 Iteration 7 RMS(Cart)= 0.00085996 RMS(Int)= 0.00862204 Iteration 8 RMS(Cart)= 0.00055951 RMS(Int)= 0.00877444 Iteration 9 RMS(Cart)= 0.00036403 RMS(Int)= 0.00887444 Iteration 10 RMS(Cart)= 0.00023684 RMS(Int)= 0.00893985 Iteration 11 RMS(Cart)= 0.00015408 RMS(Int)= 0.00898255 Iteration 12 RMS(Cart)= 0.00010024 RMS(Int)= 0.00901038 Iteration 13 RMS(Cart)= 0.00006522 RMS(Int)= 0.00902852 Iteration 14 RMS(Cart)= 0.00004243 RMS(Int)= 0.00904033 Iteration 15 RMS(Cart)= 0.00002760 RMS(Int)= 0.00904802 Iteration 16 RMS(Cart)= 0.00001796 RMS(Int)= 0.00905302 Iteration 17 RMS(Cart)= 0.00001168 RMS(Int)= 0.00905628 Iteration 18 RMS(Cart)= 0.00000760 RMS(Int)= 0.00905839 Iteration 19 RMS(Cart)= 0.00000495 RMS(Int)= 0.00905977 Iteration 20 RMS(Cart)= 0.00000322 RMS(Int)= 0.00906067 Iteration 21 RMS(Cart)= 0.00000209 RMS(Int)= 0.00906125 Iteration 22 RMS(Cart)= 0.00000136 RMS(Int)= 0.00906163 Iteration 23 RMS(Cart)= 0.00000089 RMS(Int)= 0.00906188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185766 0.181735 -0.390346 2 6 0 0.616902 0.673042 0.957947 3 6 0 2.063490 0.372175 1.360128 4 6 0 2.224267 0.066529 2.849104 5 1 0 3.262986 -0.174132 3.084447 6 1 0 1.931114 0.919814 3.465202 7 1 0 1.609655 -0.789251 3.140436 8 6 0 -1.005642 -0.534464 -0.514805 9 6 0 -1.411752 -1.032762 -1.748462 10 6 0 -0.631659 -0.814336 -2.877758 11 6 0 0.556174 -0.095353 -2.766275 12 6 0 0.960857 0.398568 -1.533736 13 1 0 1.880505 0.966862 -1.460813 14 1 0 1.166661 0.082195 -3.643738 15 1 0 -0.946310 -1.199441 -3.840336 16 1 0 -2.338064 -1.589521 -1.825783 17 1 0 -1.621074 -0.702962 0.362167 18 1 0 2.360322 -0.536269 0.824917 19 1 0 2.725543 1.166710 1.011471 20 35 0 0.232311 2.650519 1.222818 21 1 0 -0.062492 0.231368 1.683241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498385 0.000000 3 C 2.574156 1.531303 0.000000 4 C 3.829204 2.554986 1.528502 0.000000 5 H 4.655117 3.498781 2.170373 1.091898 0.000000 6 H 4.296074 2.841544 2.179167 1.092525 1.765099 7 H 3.928955 2.808400 2.173562 1.093152 1.764939 8 C 1.395666 2.501943 3.709035 4.702062 5.595144 9 C 2.423127 3.788120 4.869752 5.963782 6.778453 10 C 2.801349 4.299283 5.160553 6.459813 7.150245 11 C 2.420541 3.803150 4.417894 5.860139 6.447014 12 C 1.398257 2.530243 3.096925 4.573374 5.191859 13 H 2.152781 2.744709 2.888745 4.416352 4.885951 14 H 3.399504 4.671921 5.091863 6.578433 7.051862 15 H 3.884800 5.382690 6.210773 7.510250 8.168357 16 H 3.401109 4.647598 5.776847 6.738838 7.581916 17 H 2.147937 2.693859 3.965837 4.643665 5.616450 18 H 2.592506 2.125945 1.095367 2.116414 2.459964 19 H 3.063615 2.166320 1.091403 2.199676 2.526645 20 Br 2.949468 2.031867 2.926248 3.645505 4.541950 21 H 2.088985 1.087521 2.155000 2.572095 3.631337 6 7 8 9 10 6 H 0.000000 7 H 1.769099 0.000000 8 C 5.155571 4.501719 0.000000 9 C 6.493812 5.752349 1.391092 0.000000 10 C 7.057494 6.422053 2.408680 1.389807 0.000000 11 C 6.461604 6.039913 2.775105 2.405705 1.392951 12 C 5.118836 4.866183 2.403308 2.779224 2.411149 13 H 4.926500 4.932421 3.388032 3.862667 3.389892 14 H 7.198821 6.854245 3.858678 3.388719 2.150453 15 H 8.132754 7.445293 3.391883 2.149501 1.083452 16 H 7.246873 6.394391 2.146429 1.083519 2.149274 17 H 4.988012 4.261905 1.084540 2.146471 3.389463 18 H 3.045571 2.447269 3.622785 4.593183 4.768550 19 H 2.590921 3.098948 4.375529 5.438025 5.506491 20 Br 3.302962 4.172092 3.833533 5.009791 5.437498 21 H 2.761124 2.441547 2.511461 3.898091 4.713826 11 12 13 14 15 11 C 0.000000 12 C 1.388121 0.000000 13 H 2.141585 1.083526 0.000000 14 H 1.083586 2.143492 2.461173 0.000000 15 H 2.151761 3.392834 4.283210 2.479091 0.000000 16 H 3.390233 3.862728 4.946173 4.287504 2.479428 17 H 3.859631 3.387357 4.286330 4.943199 4.285187 18 H 4.043021 2.897528 2.777443 4.666498 5.756579 19 H 4.535452 3.190962 2.620346 5.027649 6.528492 20 Br 4.853614 3.633270 3.571151 5.581457 6.468916 21 H 4.504186 3.379961 3.768456 5.468983 5.773929 16 17 18 19 20 16 H 0.000000 17 H 2.467222 0.000000 18 H 5.496397 4.011662 0.000000 19 H 6.425491 4.776018 1.751663 0.000000 20 Br 5.820544 3.927034 3.852580 2.909049 0.000000 21 H 4.561482 2.246640 2.682538 3.016501 2.480159 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4819909 0.5488007 0.4749564 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 737.3023963646 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.13D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.003602 0.041524 0.021278 Rot= 0.999999 0.001524 -0.000126 0.000363 Ang= 0.18 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83363410 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001938736 0.006902612 -0.003551136 2 6 -0.004114952 -0.007948011 0.004791972 3 6 -0.000859660 -0.008422669 -0.002799585 4 6 0.001233178 0.007765273 0.001678903 5 1 0.000037006 0.000073691 -0.000005237 6 1 0.000066668 -0.000181739 0.000683136 7 1 0.000029407 0.000292160 -0.000725175 8 6 -0.000022519 0.000179057 -0.000049012 9 6 0.000068837 -0.000105419 0.000062770 10 6 0.000044261 0.000046010 0.000046081 11 6 0.000181059 -0.000037999 -0.000127965 12 6 -0.000411184 0.000081779 -0.000334305 13 1 0.000057535 0.000025551 0.000050210 14 1 -0.000015649 -0.000023358 -0.000029304 15 1 -0.000001038 0.000012493 0.000017050 16 1 0.000018894 -0.000000434 0.000018844 17 1 -0.000055863 0.000037095 -0.000001935 18 1 -0.000163977 0.001284940 -0.002998727 19 1 0.000847910 -0.000017477 0.002990545 20 35 0.000245233 -0.001715957 -0.002110328 21 1 0.000876119 0.001752407 0.002393198 ------------------------------------------------------------------- Cartesian Forces: Max 0.008422669 RMS 0.002357467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007121859 RMS 0.001361273 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 37 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00153 0.00242 0.01374 0.01645 0.02038 Eigenvalues --- 0.02076 0.02193 0.02238 0.02289 0.02556 Eigenvalues --- 0.02711 0.02857 0.03334 0.04275 0.05235 Eigenvalues --- 0.05484 0.05565 0.07811 0.09544 0.10633 Eigenvalues --- 0.11803 0.12577 0.14272 0.14533 0.15126 Eigenvalues --- 0.15672 0.15895 0.15990 0.16526 0.17822 Eigenvalues --- 0.21061 0.21828 0.22033 0.22258 0.22476 Eigenvalues --- 0.22977 0.28256 0.30744 0.31640 0.32957 Eigenvalues --- 0.33784 0.34579 0.34742 0.34785 0.35206 Eigenvalues --- 0.35240 0.35459 0.35576 0.35598 0.35647 Eigenvalues --- 0.36028 0.42504 0.42634 0.46202 0.47289 Eigenvalues --- 0.483021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.07384574D-03 EMin= 1.53330458D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02641503 RMS(Int)= 0.00058721 Iteration 2 RMS(Cart)= 0.00059659 RMS(Int)= 0.00012853 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00012853 Iteration 1 RMS(Cart)= 0.00000943 RMS(Int)= 0.00000446 Iteration 2 RMS(Cart)= 0.00000613 RMS(Int)= 0.00000494 Iteration 3 RMS(Cart)= 0.00000398 RMS(Int)= 0.00000568 Iteration 4 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000627 Iteration 5 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000670 Iteration 6 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000698 Iteration 7 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83154 0.00066 0.00000 0.00036 0.00036 2.83190 R2 2.63743 -0.00008 0.00000 -0.00033 -0.00033 2.63710 R3 2.64232 0.00021 0.00000 -0.00017 -0.00017 2.64215 R4 2.89374 0.00066 0.00000 0.00610 0.00610 2.89984 R5 3.83967 -0.00199 0.00000 -0.00293 -0.00293 3.83674 R6 2.05512 0.00034 0.00000 -0.00019 -0.00019 2.05492 R7 2.88845 0.00014 0.00000 -0.00023 -0.00023 2.88822 R8 2.06994 0.00035 0.00000 -0.00092 -0.00092 2.06902 R9 2.06245 -0.00045 0.00000 -0.00089 -0.00089 2.06157 R10 2.06339 0.00002 0.00000 0.00019 0.00019 2.06357 R11 2.06457 0.00023 0.00000 0.00013 0.00013 2.06470 R12 2.06576 -0.00044 0.00000 -0.00066 -0.00066 2.06510 R13 2.62878 -0.00003 0.00000 0.00037 0.00037 2.62915 R14 2.04948 0.00002 0.00000 -0.00008 -0.00008 2.04940 R15 2.62636 0.00004 0.00000 -0.00047 -0.00047 2.62589 R16 2.04755 -0.00002 0.00000 -0.00004 -0.00004 2.04752 R17 2.63230 -0.00006 0.00000 0.00025 0.00025 2.63255 R18 2.04743 -0.00002 0.00000 0.00006 0.00006 2.04748 R19 2.62317 -0.00000 0.00000 0.00008 0.00008 2.62325 R20 2.04768 0.00001 0.00000 -0.00009 -0.00009 2.04759 R21 2.04757 0.00007 0.00000 0.00015 0.00015 2.04772 A1 2.08763 -0.00011 0.00000 0.00063 0.00063 2.08825 A2 2.12406 0.00023 0.00000 -0.00083 -0.00083 2.12323 A3 2.07129 -0.00012 0.00000 0.00024 0.00024 2.07153 A4 2.03055 0.00089 0.00000 0.00361 0.00328 2.03383 A5 1.96270 -0.00462 0.00000 -0.03355 -0.03350 1.92921 A6 1.86210 0.00394 0.00000 0.03434 0.03426 1.89636 A7 1.91324 0.00100 0.00000 -0.00113 -0.00139 1.91185 A8 1.91262 -0.00131 0.00000 0.00161 0.00122 1.91383 A9 1.76203 0.00014 0.00000 -0.00374 -0.00342 1.75861 A10 1.97632 -0.00011 0.00000 -0.00671 -0.00705 1.96928 A11 1.86567 -0.00143 0.00000 0.00353 0.00333 1.86899 A12 1.92422 0.00196 0.00000 0.00587 0.00532 1.92954 A13 1.85629 0.00441 0.00000 0.03909 0.03921 1.89550 A14 1.97465 -0.00431 0.00000 -0.03627 -0.03623 1.93842 A15 1.85802 -0.00029 0.00000 -0.00145 -0.00107 1.85694 A16 1.93275 -0.00004 0.00000 0.00166 0.00166 1.93441 A17 1.94436 0.00118 0.00000 0.00008 0.00008 1.94444 A18 1.93587 -0.00114 0.00000 -0.00131 -0.00131 1.93456 A19 1.88163 -0.00038 0.00000 -0.00048 -0.00048 1.88115 A20 1.88060 0.00040 0.00000 -0.00022 -0.00022 1.88038 A21 1.88628 -0.00002 0.00000 0.00025 0.00025 1.88653 A22 2.10844 0.00000 0.00000 -0.00001 -0.00001 2.10843 A23 2.08521 0.00002 0.00000 0.00005 0.00005 2.08527 A24 2.08953 -0.00002 0.00000 -0.00004 -0.00004 2.08949 A25 2.09490 0.00006 0.00000 -0.00013 -0.00013 2.09477 A26 2.09085 -0.00005 0.00000 -0.00024 -0.00024 2.09061 A27 2.09743 -0.00002 0.00000 0.00037 0.00037 2.09781 A28 2.08832 0.00005 0.00000 0.00010 0.00010 2.08842 A29 2.09790 -0.00003 0.00000 0.00010 0.00010 2.09800 A30 2.09696 -0.00002 0.00000 -0.00019 -0.00019 2.09677 A31 2.09824 -0.00015 0.00000 0.00001 0.00001 2.09825 A32 2.09462 0.00004 0.00000 -0.00001 -0.00001 2.09462 A33 2.09032 0.00012 0.00000 -0.00001 -0.00001 2.09031 A34 2.10516 0.00016 0.00000 -0.00022 -0.00022 2.10494 A35 2.09069 -0.00013 0.00000 0.00037 0.00037 2.09106 A36 2.08727 -0.00004 0.00000 -0.00014 -0.00014 2.08714 D1 2.28403 0.00134 0.00000 0.02568 0.02570 2.30974 D2 -1.77221 -0.00079 0.00000 -0.00433 -0.00406 -1.77627 D3 0.14405 -0.00063 0.00000 -0.00562 -0.00591 0.13814 D4 -0.83529 0.00132 0.00000 0.02384 0.02386 -0.81143 D5 1.39166 -0.00080 0.00000 -0.00617 -0.00590 1.38575 D6 -2.97528 -0.00064 0.00000 -0.00746 -0.00775 -2.98302 D7 -3.11158 0.00009 0.00000 -0.00050 -0.00050 -3.11208 D8 0.03058 0.00004 0.00000 -0.00042 -0.00042 0.03016 D9 0.00842 0.00011 0.00000 0.00127 0.00127 0.00969 D10 -3.13261 0.00006 0.00000 0.00135 0.00135 -3.13126 D11 3.11347 -0.00009 0.00000 0.00168 0.00168 3.11515 D12 -0.04034 -0.00001 0.00000 0.00312 0.00312 -0.03722 D13 -0.00605 -0.00010 0.00000 -0.00015 -0.00015 -0.00621 D14 3.12332 -0.00003 0.00000 0.00129 0.00129 3.12461 D15 -2.51328 -0.00712 0.00000 0.00000 0.00000 -2.51328 D16 -0.47492 -0.00270 0.00000 0.04629 0.04628 -0.42863 D17 1.53774 -0.00283 0.00000 0.04952 0.04960 1.58734 D18 1.51886 -0.00230 0.00000 0.04519 0.04520 1.56406 D19 -2.72597 0.00212 0.00000 0.09148 0.09149 -2.63448 D20 -0.71332 0.00199 0.00000 0.09471 0.09480 -0.61851 D21 -0.39993 -0.00231 0.00000 0.04935 0.04931 -0.35062 D22 1.63843 0.00212 0.00000 0.09564 0.09560 1.73402 D23 -2.63211 0.00198 0.00000 0.09887 0.09892 -2.53319 D24 3.10858 0.00052 0.00000 0.02119 0.02107 3.12965 D25 -1.08058 0.00079 0.00000 0.02175 0.02163 -1.05894 D26 1.02144 0.00079 0.00000 0.02123 0.02111 1.04255 D27 1.06471 -0.00047 0.00000 -0.00414 -0.00431 1.06041 D28 -3.12444 -0.00020 0.00000 -0.00358 -0.00375 -3.12819 D29 -1.02243 -0.00020 0.00000 -0.00410 -0.00427 -1.02669 D30 -0.96893 -0.00053 0.00000 -0.00715 -0.00687 -0.97580 D31 1.12510 -0.00026 0.00000 -0.00659 -0.00631 1.11879 D32 -3.05607 -0.00026 0.00000 -0.00711 -0.00683 -3.06290 D33 -0.00554 -0.00006 0.00000 -0.00155 -0.00155 -0.00709 D34 3.13791 -0.00005 0.00000 -0.00132 -0.00132 3.13659 D35 3.13549 -0.00001 0.00000 -0.00163 -0.00163 3.13386 D36 -0.00425 0.00000 0.00000 -0.00140 -0.00140 -0.00565 D37 0.00014 -0.00000 0.00000 0.00069 0.00069 0.00083 D38 -3.13942 0.00001 0.00000 -0.00020 -0.00020 -3.13962 D39 3.13987 -0.00001 0.00000 0.00046 0.00046 3.14033 D40 0.00031 -0.00000 0.00000 -0.00044 -0.00044 -0.00012 D41 0.00220 0.00001 0.00000 0.00042 0.00042 0.00262 D42 -3.13681 0.00001 0.00000 0.00003 0.00003 -3.13678 D43 -3.14143 -0.00000 0.00000 0.00131 0.00131 -3.14011 D44 0.00275 -0.00000 0.00000 0.00093 0.00093 0.00368 D45 0.00081 0.00004 0.00000 -0.00069 -0.00069 0.00012 D46 -3.12859 -0.00003 0.00000 -0.00213 -0.00213 -3.13072 D47 3.13983 0.00004 0.00000 -0.00031 -0.00031 3.13952 D48 0.01043 -0.00003 0.00000 -0.00175 -0.00175 0.00868 Item Value Threshold Converged? Maximum Force 0.002023 0.000450 NO RMS Force 0.000689 0.000300 NO Maximum Displacement 0.111768 0.001800 NO RMS Displacement 0.026343 0.001200 NO Predicted change in Energy=-5.652209D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.182758 0.171186 -0.386421 2 6 0 0.614925 0.656783 0.963823 3 6 0 2.069700 0.372819 1.361037 4 6 0 2.227966 0.059697 2.848603 5 1 0 3.271743 -0.148593 3.092734 6 1 0 1.900779 0.897123 3.469434 7 1 0 1.639568 -0.818450 3.125840 8 6 0 -1.015330 -0.532508 -0.516026 9 6 0 -1.422458 -1.024617 -1.752051 10 6 0 -0.637357 -0.810612 -2.878413 11 6 0 0.556981 -0.103035 -2.761888 12 6 0 0.963227 0.383508 -1.526884 13 1 0 1.889060 0.941273 -1.449845 14 1 0 1.171426 0.071032 -3.637227 15 1 0 -0.952436 -1.190933 -3.842786 16 1 0 -2.353561 -1.572776 -1.832912 17 1 0 -1.635403 -0.696147 0.358539 18 1 0 2.396507 -0.498382 0.784004 19 1 0 2.716347 1.199502 1.063415 20 35 0 0.231235 2.640471 1.163673 21 1 0 -0.056118 0.243686 1.713178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498577 0.000000 3 C 2.579692 1.534531 0.000000 4 C 3.828928 2.551629 1.528381 0.000000 5 H 4.663540 3.498511 2.171533 1.091996 0.000000 6 H 4.283246 2.826529 2.179167 1.092594 1.764927 7 H 3.929078 2.810787 2.172249 1.092801 1.764596 8 C 1.395492 2.502419 3.722954 4.710669 5.616898 9 C 2.423140 3.788668 4.882551 5.972215 6.802564 10 C 2.801168 4.299330 5.167359 6.462680 7.167561 11 C 2.420348 3.802842 4.417382 5.856303 6.453573 12 C 1.398166 2.529746 3.092650 4.566104 5.191652 13 H 2.152992 2.744112 2.873470 4.400988 4.871822 14 H 3.399299 4.671451 5.087298 6.571331 7.053505 15 H 3.884648 5.382765 6.217587 7.513569 8.187283 16 H 3.400978 4.648071 5.792398 6.750699 7.611460 17 H 2.147776 2.694581 3.984404 4.658041 5.644088 18 H 2.592084 2.130910 1.094879 2.145328 2.493717 19 H 3.094920 2.172657 1.090934 2.173608 2.498793 20 Br 2.915906 2.030314 2.925945 3.672373 4.554652 21 H 2.114387 1.087419 2.158652 2.557358 3.623771 6 7 8 9 10 6 H 0.000000 7 H 1.769033 0.000000 8 C 5.141150 4.515909 0.000000 9 C 6.480809 5.763014 1.391288 0.000000 10 C 7.046535 6.421488 2.408543 1.389559 0.000000 11 C 6.452556 6.029026 2.774979 2.405673 1.393086 12 C 5.109403 4.852832 2.403249 2.779389 2.411311 13 H 4.919491 4.908744 3.388146 3.862927 3.390087 14 H 7.191592 6.837354 3.858505 3.388594 2.150533 15 H 8.122153 7.444392 3.391874 2.149361 1.083482 16 H 7.232888 6.411186 2.146440 1.083499 2.149261 17 H 4.971998 4.289331 1.084496 2.146585 3.389256 18 H 3.066710 2.481854 3.651284 4.614432 4.766037 19 H 2.558420 3.079802 4.406802 5.477523 5.552107 20 Br 3.338140 4.218725 3.800409 4.966791 5.385433 21 H 2.709402 2.449306 2.547924 3.934881 4.746798 11 12 13 14 15 11 C 0.000000 12 C 1.388162 0.000000 13 H 2.141604 1.083607 0.000000 14 H 1.083540 2.143486 2.461088 0.000000 15 H 2.151790 3.392938 4.283289 2.479032 0.000000 16 H 3.390338 3.862872 4.946414 4.287562 2.479627 17 H 3.859456 3.387234 4.286402 4.942974 4.285135 18 H 4.014163 2.858710 2.705585 4.623022 5.753453 19 H 4.581747 3.232480 2.658489 5.075062 6.576089 20 Br 4.800309 3.587310 3.530742 5.525813 6.414465 21 H 4.530157 3.399502 3.778236 5.492131 5.807775 16 17 18 19 20 16 H 0.000000 17 H 2.467120 0.000000 18 H 5.528626 4.059117 0.000000 19 H 6.463605 4.798757 1.750194 0.000000 20 Br 5.780324 3.907122 3.832095 2.874408 0.000000 21 H 4.599188 2.283085 2.725692 3.003721 2.475704 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4681948 0.5568112 0.4796816 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 738.8510116658 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.05D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.008409 -0.009718 -0.026223 Rot= 0.999991 0.003611 0.001019 0.002047 Ang= 0.49 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83420888 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001169121 0.003619843 -0.001390380 2 6 -0.001352802 -0.003765916 0.002608297 3 6 -0.000571051 -0.003771186 -0.001854277 4 6 0.000755775 0.003485718 0.000715655 5 1 -0.000019500 0.000043829 -0.000051799 6 1 -0.000006332 0.000015319 0.000017549 7 1 -0.000021007 0.000004350 0.000054964 8 6 -0.000091933 -0.000068006 -0.000100005 9 6 -0.000037321 0.000085495 0.000258234 10 6 0.000150864 0.000001362 -0.000140852 11 6 -0.000000086 0.000010936 0.000064994 12 6 -0.000043892 -0.000125042 -0.000284028 13 1 -0.000035578 0.000037324 0.000045180 14 1 0.000013128 -0.000011854 -0.000023906 15 1 -0.000005056 0.000029414 0.000029771 16 1 -0.000001733 0.000008266 -0.000021371 17 1 0.000009568 -0.000036201 0.000025044 18 1 0.000099440 0.000096556 -0.000033567 19 1 -0.000012191 0.000082281 0.000276037 20 35 -0.000043614 0.000136433 -0.000222518 21 1 0.000044199 0.000121080 0.000026978 ------------------------------------------------------------------- Cartesian Forces: Max 0.003771186 RMS 0.001060787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003511935 RMS 0.000584850 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 37 out of 61 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= -5.75D-04 DEPred=-5.65D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 1.3931D+00 6.9476D-01 Trust test= 1.02D+00 RLast= 2.32D-01 DXMaxT set to 8.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.00242 0.01333 0.01645 0.02037 Eigenvalues --- 0.02077 0.02193 0.02238 0.02289 0.02556 Eigenvalues --- 0.02710 0.02857 0.03339 0.04256 0.05238 Eigenvalues --- 0.05492 0.05570 0.07805 0.09640 0.10598 Eigenvalues --- 0.11836 0.12573 0.14268 0.14598 0.15123 Eigenvalues --- 0.15671 0.15894 0.15990 0.16547 0.17761 Eigenvalues --- 0.21073 0.21885 0.22091 0.22221 0.22480 Eigenvalues --- 0.22956 0.28253 0.30767 0.31638 0.32948 Eigenvalues --- 0.33768 0.34571 0.34747 0.34774 0.35199 Eigenvalues --- 0.35246 0.35459 0.35576 0.35597 0.35646 Eigenvalues --- 0.36020 0.42503 0.42624 0.46203 0.47286 Eigenvalues --- 0.482991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.88206195D-06 EMin= 1.53549831D-03 Quartic linear search produced a step of 0.07854. Iteration 1 RMS(Cart)= 0.00294749 RMS(Int)= 0.00001348 Iteration 2 RMS(Cart)= 0.00000782 RMS(Int)= 0.00001110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001110 Iteration 1 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83190 -0.00009 0.00003 -0.00041 -0.00038 2.83152 R2 2.63710 0.00004 -0.00003 0.00020 0.00017 2.63727 R3 2.64215 0.00013 -0.00001 0.00024 0.00023 2.64238 R4 2.89984 -0.00001 0.00048 -0.00101 -0.00053 2.89932 R5 3.83674 0.00012 -0.00023 0.00270 0.00247 3.83921 R6 2.05492 -0.00005 -0.00002 -0.00023 -0.00025 2.05468 R7 2.88822 0.00006 -0.00002 0.00036 0.00034 2.88856 R8 2.06902 -0.00003 -0.00007 -0.00022 -0.00030 2.06873 R9 2.06157 -0.00002 -0.00007 0.00018 0.00011 2.06168 R10 2.06357 -0.00004 0.00001 -0.00014 -0.00013 2.06344 R11 2.06470 0.00002 0.00001 0.00009 0.00010 2.06480 R12 2.06510 0.00002 -0.00005 0.00012 0.00007 2.06516 R13 2.62915 -0.00013 0.00003 -0.00035 -0.00032 2.62883 R14 2.04940 0.00002 -0.00001 0.00006 0.00006 2.04946 R15 2.62589 0.00016 -0.00004 0.00038 0.00034 2.62623 R16 2.04752 -0.00000 -0.00000 -0.00000 -0.00000 2.04751 R17 2.63255 -0.00008 0.00002 -0.00018 -0.00016 2.63239 R18 2.04748 -0.00004 0.00000 -0.00010 -0.00010 2.04738 R19 2.62325 -0.00010 0.00001 -0.00022 -0.00022 2.62303 R20 2.04759 0.00003 -0.00001 0.00007 0.00006 2.04766 R21 2.04772 -0.00001 0.00001 -0.00003 -0.00002 2.04770 A1 2.08825 -0.00006 0.00005 -0.00036 -0.00032 2.08794 A2 2.12323 0.00010 -0.00007 0.00054 0.00048 2.12371 A3 2.07153 -0.00004 0.00002 -0.00018 -0.00017 2.07136 A4 2.03383 0.00005 0.00026 -0.00002 0.00021 2.03404 A5 1.92921 -0.00154 -0.00263 -0.00110 -0.00372 1.92548 A6 1.89636 0.00132 0.00269 -0.00041 0.00227 1.89863 A7 1.91185 0.00006 -0.00011 -0.00038 -0.00051 1.91133 A8 1.91383 0.00009 0.00010 0.00181 0.00187 1.91570 A9 1.75861 0.00004 -0.00027 0.00016 -0.00008 1.75853 A10 1.96928 0.00039 -0.00055 0.00222 0.00164 1.97091 A11 1.86899 -0.00007 0.00026 0.00198 0.00222 1.87121 A12 1.92954 -0.00001 0.00042 -0.00161 -0.00123 1.92830 A13 1.89550 0.00128 0.00308 -0.00114 0.00194 1.89744 A14 1.93842 -0.00157 -0.00285 -0.00161 -0.00445 1.93397 A15 1.85694 0.00006 -0.00008 0.00018 0.00013 1.85708 A16 1.93441 -0.00008 0.00013 -0.00103 -0.00090 1.93351 A17 1.94444 0.00000 0.00001 -0.00065 -0.00064 1.94379 A18 1.93456 0.00008 -0.00010 0.00145 0.00135 1.93591 A19 1.88115 0.00002 -0.00004 -0.00003 -0.00007 1.88109 A20 1.88038 0.00002 -0.00002 0.00034 0.00033 1.88071 A21 1.88653 -0.00004 0.00002 -0.00007 -0.00005 1.88647 A22 2.10843 -0.00003 -0.00000 -0.00007 -0.00007 2.10835 A23 2.08527 0.00001 0.00000 -0.00005 -0.00004 2.08522 A24 2.08949 0.00002 -0.00000 0.00012 0.00012 2.08961 A25 2.09477 0.00004 -0.00001 0.00014 0.00013 2.09490 A26 2.09061 0.00000 -0.00002 0.00015 0.00013 2.09073 A27 2.09781 -0.00004 0.00003 -0.00029 -0.00026 2.09755 A28 2.08842 0.00001 0.00001 -0.00001 -0.00000 2.08842 A29 2.09800 -0.00001 0.00001 -0.00009 -0.00008 2.09792 A30 2.09677 0.00000 -0.00002 0.00010 0.00008 2.09685 A31 2.09825 -0.00004 0.00000 -0.00015 -0.00015 2.09811 A32 2.09462 0.00001 -0.00000 0.00007 0.00007 2.09469 A33 2.09031 0.00003 -0.00000 0.00007 0.00007 2.09039 A34 2.10494 0.00007 -0.00002 0.00028 0.00026 2.10520 A35 2.09106 -0.00009 0.00003 -0.00048 -0.00045 2.09060 A36 2.08714 0.00002 -0.00001 0.00020 0.00019 2.08732 D1 2.30974 0.00082 0.00202 -0.00182 0.00020 2.30994 D2 -1.77627 -0.00041 -0.00032 -0.00334 -0.00363 -1.77990 D3 0.13814 -0.00044 -0.00046 -0.00390 -0.00439 0.13375 D4 -0.81143 0.00082 0.00187 -0.00151 0.00037 -0.81106 D5 1.38575 -0.00041 -0.00046 -0.00302 -0.00346 1.38229 D6 -2.98302 -0.00044 -0.00061 -0.00358 -0.00422 -2.98724 D7 -3.11208 -0.00002 -0.00004 -0.00075 -0.00079 -3.11286 D8 0.03016 -0.00002 -0.00003 -0.00097 -0.00101 0.02915 D9 0.00969 -0.00001 0.00010 -0.00105 -0.00095 0.00875 D10 -3.13126 -0.00002 0.00011 -0.00127 -0.00116 -3.13242 D11 3.11515 -0.00000 0.00013 0.00000 0.00013 3.11528 D12 -0.03722 -0.00002 0.00025 -0.00115 -0.00090 -0.03812 D13 -0.00621 -0.00000 -0.00001 0.00032 0.00030 -0.00590 D14 3.12461 -0.00002 0.00010 -0.00083 -0.00073 3.12388 D15 -2.51328 -0.00351 0.00000 0.00000 -0.00000 -2.51328 D16 -0.42863 -0.00175 0.00364 0.00120 0.00484 -0.42380 D17 1.58734 -0.00172 0.00390 0.00170 0.00560 1.59294 D18 1.56406 -0.00148 0.00355 0.00186 0.00541 1.56947 D19 -2.63448 0.00028 0.00719 0.00306 0.01025 -2.62423 D20 -0.61851 0.00031 0.00745 0.00356 0.01101 -0.60750 D21 -0.35062 -0.00161 0.00387 0.00095 0.00482 -0.34580 D22 1.73402 0.00016 0.00751 0.00215 0.00966 1.74368 D23 -2.53319 0.00019 0.00777 0.00265 0.01042 -2.52277 D24 3.12965 0.00067 0.00166 0.00231 0.00396 3.13361 D25 -1.05894 0.00064 0.00170 0.00115 0.00284 -1.05610 D26 1.04255 0.00064 0.00166 0.00160 0.00325 1.04581 D27 1.06041 -0.00033 -0.00034 -0.00076 -0.00111 1.05929 D28 -3.12819 -0.00036 -0.00029 -0.00192 -0.00223 -3.13042 D29 -1.02669 -0.00036 -0.00034 -0.00147 -0.00182 -1.02851 D30 -0.97580 -0.00028 -0.00054 0.00062 0.00011 -0.97569 D31 1.11879 -0.00031 -0.00050 -0.00054 -0.00101 1.11778 D32 -3.06290 -0.00030 -0.00054 -0.00009 -0.00060 -3.06350 D33 -0.00709 0.00002 -0.00012 0.00115 0.00103 -0.00606 D34 3.13659 0.00001 -0.00010 0.00077 0.00066 3.13725 D35 3.13386 0.00002 -0.00013 0.00138 0.00125 3.13511 D36 -0.00565 0.00001 -0.00011 0.00099 0.00088 -0.00476 D37 0.00083 -0.00001 0.00005 -0.00051 -0.00045 0.00038 D38 -3.13962 0.00000 -0.00002 0.00005 0.00004 -3.13959 D39 3.14033 -0.00000 0.00004 -0.00012 -0.00009 3.14024 D40 -0.00012 0.00001 -0.00003 0.00044 0.00041 0.00028 D41 0.00262 -0.00000 0.00003 -0.00021 -0.00018 0.00243 D42 -3.13678 0.00001 0.00000 0.00015 0.00016 -3.13662 D43 -3.14011 -0.00002 0.00010 -0.00078 -0.00067 -3.14079 D44 0.00368 -0.00001 0.00007 -0.00041 -0.00034 0.00334 D45 0.00012 0.00001 -0.00005 0.00031 0.00026 0.00038 D46 -3.13072 0.00003 -0.00017 0.00146 0.00129 -3.12943 D47 3.13952 0.00000 -0.00002 -0.00006 -0.00008 3.13944 D48 0.00868 0.00002 -0.00014 0.00109 0.00095 0.00964 Item Value Threshold Converged? Maximum Force 0.000407 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.016395 0.001800 NO RMS Displacement 0.002947 0.001200 NO Predicted change in Energy=-5.928578D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.182550 0.170472 -0.386225 2 6 0 0.614219 0.655583 0.964132 3 6 0 2.068586 0.371799 1.361891 4 6 0 2.228673 0.057966 2.849300 5 1 0 3.273598 -0.145869 3.091973 6 1 0 1.898925 0.894237 3.470424 7 1 0 1.644048 -0.822452 3.127458 8 6 0 -1.015709 -0.533074 -0.516036 9 6 0 -1.423120 -1.024060 -1.752224 10 6 0 -0.637697 -0.810280 -2.878629 11 6 0 0.557006 -0.103524 -2.761867 12 6 0 0.963158 0.382562 -1.526783 13 1 0 1.888672 0.940795 -1.449410 14 1 0 1.171625 0.070514 -3.637129 15 1 0 -0.953226 -1.189813 -3.843106 16 1 0 -2.354557 -1.571576 -1.833562 17 1 0 -1.635410 -0.697528 0.358676 18 1 0 2.399559 -0.495872 0.782218 19 1 0 2.713314 1.201868 1.069352 20 35 0 0.233821 2.642126 1.154997 21 1 0 -0.058475 0.247155 1.714376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498377 0.000000 3 C 2.579453 1.534252 0.000000 4 C 3.829869 2.552933 1.528562 0.000000 5 H 4.663959 3.498904 2.170994 1.091928 0.000000 6 H 4.282934 2.826469 2.178907 1.092647 1.764871 7 H 3.932918 2.815158 2.173406 1.092838 1.764782 8 C 1.395583 2.502092 3.722671 4.711775 5.618346 9 C 2.423022 3.788210 4.882432 5.973306 6.804162 10 C 2.801206 4.299169 5.167523 6.463675 7.168526 11 C 2.420531 3.802971 4.417714 5.857111 6.453613 12 C 1.398286 2.530011 3.092980 4.566945 5.191366 13 H 2.152815 2.744223 2.873942 4.401578 4.870629 14 H 3.399506 4.671681 5.087781 6.572006 7.053079 15 H 3.884635 5.382555 6.217875 7.514634 8.188478 16 H 3.400945 4.647683 5.792394 6.752081 7.613781 17 H 2.147855 2.694126 3.983653 4.658875 5.645671 18 H 2.593146 2.132225 1.094723 2.146803 2.494276 19 H 3.096328 2.171566 1.090994 2.170622 2.494256 20 Br 2.913257 2.031622 2.926355 3.678040 4.556867 21 H 2.115773 1.087289 2.159669 2.560252 3.626975 6 7 8 9 10 6 H 0.000000 7 H 1.769070 0.000000 8 C 5.140445 4.520298 0.000000 9 C 6.480116 5.767102 1.391119 0.000000 10 C 7.046297 6.424920 2.408647 1.389741 0.000000 11 C 6.452731 6.031805 2.775194 2.405756 1.393001 12 C 5.109751 4.855680 2.403313 2.779160 2.411037 13 H 4.920065 4.910866 3.388053 3.862682 3.389907 14 H 7.191995 6.839606 3.858753 3.388755 2.150528 15 H 8.121930 7.447788 3.391844 2.149433 1.083429 16 H 7.232193 6.415743 2.146363 1.083497 2.149266 17 H 4.970736 4.293787 1.084526 2.146529 3.389438 18 H 3.067489 2.485478 3.653889 4.616845 4.767136 19 H 2.554019 3.078474 4.407844 5.479610 5.555588 20 Br 3.344980 4.228788 3.799417 4.963698 5.380408 21 H 2.708106 2.457528 2.549469 3.936440 4.748617 11 12 13 14 15 11 C 0.000000 12 C 1.388046 0.000000 13 H 2.141607 1.083598 0.000000 14 H 1.083572 2.143453 2.461231 0.000000 15 H 2.151720 3.392675 4.283182 2.479081 0.000000 16 H 3.390299 3.862642 4.946167 4.287572 2.479463 17 H 3.859705 3.387345 4.286307 4.943258 4.285171 18 H 4.013662 2.857689 2.702811 4.621607 5.754680 19 H 4.586061 3.236390 2.663147 5.080130 6.579961 20 Br 4.794254 3.581830 3.523634 5.518798 6.408890 21 H 4.531947 3.401056 3.779161 5.493902 5.809566 16 17 18 19 20 16 H 0.000000 17 H 2.467193 0.000000 18 H 5.531823 4.062146 0.000000 19 H 6.465463 4.798350 1.750203 0.000000 20 Br 5.778102 3.909148 3.830982 2.868722 0.000000 21 H 4.600830 2.284092 2.731838 3.001724 2.476737 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4655822 0.5575997 0.4800100 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 738.8992718906 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.05D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.000548 0.001057 -0.003461 Rot= 1.000000 0.000686 0.000190 0.000635 Ang= 0.11 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83421492 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001046572 0.003186166 -0.001395510 2 6 -0.001299499 -0.003232899 0.002317663 3 6 -0.000146899 -0.003245979 -0.001552525 4 6 0.000505443 0.003322103 0.000628409 5 1 -0.000002647 -0.000000462 -0.000008532 6 1 0.000001424 -0.000009862 0.000005906 7 1 -0.000017902 0.000008878 0.000019675 8 6 -0.000018693 -0.000002886 -0.000013732 9 6 0.000002112 0.000000986 0.000031903 10 6 0.000007648 -0.000009272 -0.000024213 11 6 -0.000003167 0.000015438 0.000028309 12 6 -0.000006771 -0.000019739 -0.000059570 13 1 -0.000002559 0.000008480 0.000023321 14 1 0.000002144 -0.000011245 -0.000001302 15 1 -0.000009205 0.000005462 0.000003149 16 1 -0.000003442 0.000001115 -0.000009629 17 1 -0.000002336 -0.000002761 -0.000004839 18 1 -0.000004558 -0.000012955 0.000016672 19 1 -0.000012261 -0.000026336 0.000019025 20 35 -0.000039333 0.000019060 -0.000021323 21 1 0.000003928 0.000006706 -0.000002856 ------------------------------------------------------------------- Cartesian Forces: Max 0.003322103 RMS 0.000937531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003202335 RMS 0.000528369 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 37 out of 61 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= -6.04D-06 DEPred=-5.93D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-02 DXNew= 1.3931D+00 8.0646D-02 Trust test= 1.02D+00 RLast= 2.69D-02 DXMaxT set to 8.28D-01 ITU= 1 1 0 Eigenvalues --- 0.00154 0.00242 0.01368 0.01645 0.02037 Eigenvalues --- 0.02073 0.02192 0.02238 0.02288 0.02556 Eigenvalues --- 0.02712 0.02858 0.03344 0.04265 0.05242 Eigenvalues --- 0.05490 0.05573 0.07786 0.09630 0.10538 Eigenvalues --- 0.11852 0.12569 0.14268 0.14605 0.15112 Eigenvalues --- 0.15671 0.15893 0.15989 0.16544 0.17530 Eigenvalues --- 0.21043 0.21726 0.22069 0.22280 0.22492 Eigenvalues --- 0.22917 0.28164 0.30475 0.31638 0.32948 Eigenvalues --- 0.33747 0.34546 0.34734 0.34774 0.35203 Eigenvalues --- 0.35234 0.35458 0.35576 0.35596 0.35648 Eigenvalues --- 0.36017 0.42490 0.42624 0.46176 0.47288 Eigenvalues --- 0.482981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.42243856D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99206 0.00794 Iteration 1 RMS(Cart)= 0.00060964 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83152 -0.00004 0.00000 -0.00013 -0.00013 2.83140 R2 2.63727 0.00002 -0.00000 0.00005 0.00005 2.63732 R3 2.64238 0.00001 -0.00000 0.00005 0.00005 2.64243 R4 2.89932 0.00007 0.00000 0.00017 0.00017 2.89949 R5 3.83921 0.00002 -0.00002 0.00019 0.00017 3.83938 R6 2.05468 -0.00001 0.00000 -0.00002 -0.00002 2.05466 R7 2.88856 -0.00000 -0.00000 -0.00002 -0.00002 2.88854 R8 2.06873 -0.00000 0.00000 -0.00002 -0.00001 2.06871 R9 2.06168 -0.00003 -0.00000 -0.00010 -0.00010 2.06158 R10 2.06344 -0.00000 0.00000 -0.00001 -0.00001 2.06343 R11 2.06480 -0.00000 -0.00000 0.00001 0.00000 2.06481 R12 2.06516 0.00001 -0.00000 0.00002 0.00002 2.06519 R13 2.62883 -0.00001 0.00000 -0.00002 -0.00002 2.62881 R14 2.04946 -0.00000 -0.00000 -0.00000 -0.00000 2.04945 R15 2.62623 0.00001 -0.00000 0.00003 0.00003 2.62626 R16 2.04751 0.00000 0.00000 0.00001 0.00001 2.04752 R17 2.63239 0.00000 0.00000 0.00000 0.00000 2.63239 R18 2.04738 -0.00000 0.00000 -0.00001 -0.00001 2.04738 R19 2.62303 -0.00002 0.00000 -0.00006 -0.00006 2.62297 R20 2.04766 0.00000 -0.00000 0.00000 0.00000 2.04766 R21 2.04770 0.00000 0.00000 0.00001 0.00001 2.04772 A1 2.08794 0.00002 0.00000 0.00009 0.00010 2.08804 A2 2.12371 -0.00000 -0.00000 -0.00002 -0.00002 2.12369 A3 2.07136 -0.00001 0.00000 -0.00008 -0.00008 2.07128 A4 2.03404 -0.00002 -0.00000 -0.00010 -0.00010 2.03394 A5 1.92548 -0.00123 0.00003 -0.00034 -0.00031 1.92518 A6 1.89863 0.00120 -0.00002 0.00017 0.00015 1.89878 A7 1.91133 -0.00002 0.00000 0.00040 0.00040 1.91174 A8 1.91570 0.00011 -0.00001 -0.00002 -0.00004 1.91566 A9 1.75853 -0.00002 0.00000 -0.00012 -0.00012 1.75842 A10 1.97091 0.00002 -0.00001 0.00006 0.00005 1.97096 A11 1.87121 -0.00003 -0.00002 -0.00013 -0.00015 1.87107 A12 1.92830 0.00007 0.00001 0.00015 0.00016 1.92847 A13 1.89744 0.00127 -0.00002 -0.00008 -0.00010 1.89734 A14 1.93397 -0.00125 0.00004 -0.00013 -0.00010 1.93387 A15 1.85708 -0.00001 -0.00000 0.00012 0.00012 1.85720 A16 1.93351 -0.00001 0.00001 -0.00005 -0.00005 1.93346 A17 1.94379 0.00001 0.00001 0.00005 0.00005 1.94385 A18 1.93591 0.00002 -0.00001 0.00014 0.00013 1.93604 A19 1.88109 0.00000 0.00000 -0.00000 -0.00000 1.88108 A20 1.88071 0.00000 -0.00000 0.00007 0.00007 1.88078 A21 1.88647 -0.00002 0.00000 -0.00021 -0.00021 1.88627 A22 2.10835 -0.00000 0.00000 0.00001 0.00001 2.10836 A23 2.08522 0.00001 0.00000 0.00004 0.00004 2.08526 A24 2.08961 -0.00001 -0.00000 -0.00005 -0.00005 2.08956 A25 2.09490 0.00000 -0.00000 0.00004 0.00004 2.09494 A26 2.09073 0.00001 -0.00000 0.00006 0.00006 2.09079 A27 2.09755 -0.00001 0.00000 -0.00010 -0.00010 2.09745 A28 2.08842 -0.00001 0.00000 -0.00004 -0.00004 2.08838 A29 2.09792 -0.00000 0.00000 -0.00004 -0.00004 2.09788 A30 2.09685 0.00001 -0.00000 0.00008 0.00008 2.09693 A31 2.09811 0.00000 0.00000 0.00000 0.00000 2.09811 A32 2.09469 -0.00001 -0.00000 -0.00001 -0.00001 2.09468 A33 2.09039 0.00000 -0.00000 0.00001 0.00001 2.09039 A34 2.10520 0.00001 -0.00000 0.00007 0.00006 2.10526 A35 2.09060 -0.00003 0.00000 -0.00021 -0.00021 2.09040 A36 2.08732 0.00002 -0.00000 0.00014 0.00014 2.08746 D1 2.30994 0.00075 -0.00000 0.00006 0.00006 2.30999 D2 -1.77990 -0.00037 0.00003 0.00024 0.00027 -1.77964 D3 0.13375 -0.00038 0.00003 0.00002 0.00006 0.13381 D4 -0.81106 0.00075 -0.00000 -0.00002 -0.00002 -0.81108 D5 1.38229 -0.00037 0.00003 0.00016 0.00019 1.38248 D6 -2.98724 -0.00038 0.00003 -0.00006 -0.00002 -2.98726 D7 -3.11286 -0.00000 0.00001 -0.00008 -0.00007 -3.11294 D8 0.02915 -0.00000 0.00001 -0.00010 -0.00009 0.02906 D9 0.00875 0.00000 0.00001 -0.00001 0.00000 0.00875 D10 -3.13242 0.00000 0.00001 -0.00002 -0.00001 -3.13243 D11 3.11528 0.00000 -0.00000 0.00007 0.00007 3.11535 D12 -0.03812 -0.00000 0.00001 -0.00003 -0.00002 -0.03815 D13 -0.00590 -0.00000 -0.00000 -0.00001 -0.00001 -0.00592 D14 3.12388 -0.00000 0.00001 -0.00011 -0.00010 3.12378 D15 -2.51328 -0.00320 0.00000 0.00000 -0.00000 -2.51328 D16 -0.42380 -0.00164 -0.00004 -0.00015 -0.00019 -0.42399 D17 1.59294 -0.00163 -0.00004 0.00000 -0.00004 1.59290 D18 1.56947 -0.00148 -0.00004 0.00019 0.00015 1.56962 D19 -2.62423 0.00008 -0.00008 0.00004 -0.00004 -2.62428 D20 -0.60750 0.00009 -0.00009 0.00019 0.00011 -0.60739 D21 -0.34580 -0.00150 -0.00004 0.00013 0.00010 -0.34570 D22 1.74368 0.00006 -0.00008 -0.00002 -0.00010 1.74359 D23 -2.52277 0.00007 -0.00008 0.00014 0.00006 -2.52271 D24 3.13361 0.00056 -0.00003 -0.00165 -0.00168 3.13193 D25 -1.05610 0.00056 -0.00002 -0.00166 -0.00168 -1.05778 D26 1.04581 0.00055 -0.00003 -0.00179 -0.00182 1.04399 D27 1.05929 -0.00026 0.00001 -0.00147 -0.00146 1.05783 D28 -3.13042 -0.00026 0.00002 -0.00148 -0.00146 -3.13188 D29 -1.02851 -0.00027 0.00001 -0.00161 -0.00160 -1.03011 D30 -0.97569 -0.00030 -0.00000 -0.00150 -0.00150 -0.97719 D31 1.11778 -0.00030 0.00001 -0.00151 -0.00150 1.11628 D32 -3.06350 -0.00031 0.00000 -0.00164 -0.00164 -3.06513 D33 -0.00606 -0.00000 -0.00001 0.00000 -0.00001 -0.00606 D34 3.13725 0.00000 -0.00001 0.00008 0.00008 3.13733 D35 3.13511 0.00000 -0.00001 0.00002 0.00001 3.13512 D36 -0.00476 0.00000 -0.00001 0.00010 0.00009 -0.00467 D37 0.00038 0.00000 0.00000 0.00002 0.00002 0.00040 D38 -3.13959 0.00000 -0.00000 0.00016 0.00016 -3.13942 D39 3.14024 -0.00000 0.00000 -0.00006 -0.00006 3.14018 D40 0.00028 0.00000 -0.00000 0.00008 0.00008 0.00036 D41 0.00243 -0.00000 0.00000 -0.00004 -0.00003 0.00240 D42 -3.13662 -0.00000 -0.00000 -0.00013 -0.00013 -3.13675 D43 -3.14079 -0.00000 0.00001 -0.00018 -0.00018 -3.14096 D44 0.00334 -0.00001 0.00000 -0.00028 -0.00027 0.00307 D45 0.00038 0.00000 -0.00000 0.00003 0.00003 0.00041 D46 -3.12943 0.00000 -0.00001 0.00013 0.00012 -3.12931 D47 3.13944 0.00000 0.00000 0.00013 0.00013 3.13957 D48 0.00964 0.00000 -0.00001 0.00023 0.00022 0.00986 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003444 0.001800 NO RMS Displacement 0.000609 0.001200 YES Predicted change in Energy=-1.074790D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.182493 0.170403 -0.386096 2 6 0 0.614082 0.655562 0.964194 3 6 0 2.068587 0.371856 1.361862 4 6 0 2.228887 0.058014 2.849234 5 1 0 3.273614 -0.147400 3.091398 6 1 0 1.900748 0.894867 3.470430 7 1 0 1.642952 -0.821363 3.127977 8 6 0 -1.015723 -0.533239 -0.516048 9 6 0 -1.423016 -1.024162 -1.752288 10 6 0 -0.637569 -0.810258 -2.878671 11 6 0 0.557082 -0.103434 -2.761777 12 6 0 0.963107 0.382596 -1.526663 13 1 0 1.888508 0.940998 -1.449061 14 1 0 1.171797 0.070609 -3.636973 15 1 0 -0.953154 -1.189645 -3.843182 16 1 0 -2.354436 -1.571690 -1.833802 17 1 0 -1.635495 -0.697840 0.358585 18 1 0 2.399365 -0.495912 0.782235 19 1 0 2.713354 1.201827 1.069324 20 35 0 0.232857 2.642082 1.154598 21 1 0 -0.058482 0.247157 1.714551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498310 0.000000 3 C 2.579398 1.534345 0.000000 4 C 3.829846 2.553044 1.528551 0.000000 5 H 4.663582 3.498979 2.170947 1.091921 0.000000 6 H 4.283695 2.827365 2.178938 1.092650 1.764865 7 H 3.932588 2.814576 2.173500 1.092851 1.764830 8 C 1.395608 2.502125 3.722729 4.711921 5.617914 9 C 2.423040 3.788207 4.882426 5.973400 6.803553 10 C 2.801272 4.299171 5.167475 6.463696 7.167877 11 C 2.420571 3.802918 4.417572 5.856999 6.452994 12 C 1.398312 2.529960 3.092859 4.566840 5.190937 13 H 2.152719 2.743981 2.873611 4.401234 4.870205 14 H 3.399541 4.671611 5.087566 6.571794 7.052385 15 H 3.884696 5.382553 6.217852 7.514684 8.187810 16 H 3.400992 4.647745 5.792475 6.752304 7.613222 17 H 2.147900 2.694264 3.983847 4.659195 5.645405 18 H 2.592971 2.132190 1.094715 2.146715 2.493593 19 H 3.096344 2.171728 1.090942 2.170506 2.494611 20 Br 2.912983 2.031710 2.926908 3.678768 4.558356 21 H 2.115816 1.087278 2.159714 2.560340 3.626879 6 7 8 9 10 6 H 0.000000 7 H 1.768949 0.000000 8 C 5.141722 4.520010 0.000000 9 C 6.481270 5.766998 1.391108 0.000000 10 C 7.047098 6.425007 2.408677 1.389755 0.000000 11 C 6.453096 6.031893 2.775202 2.405742 1.393002 12 C 5.110042 4.855654 2.403303 2.779110 2.411014 13 H 4.919723 4.910753 3.387985 3.862640 3.389948 14 H 7.192075 6.839748 3.858763 3.388748 2.150524 15 H 8.122738 7.447983 3.391844 2.149417 1.083425 16 H 7.233628 6.415711 2.146394 1.083501 2.149223 17 H 4.972455 4.293367 1.084525 2.146490 3.389443 18 H 3.067455 2.486079 3.653733 4.616649 4.766971 19 H 2.553402 3.078492 4.407934 5.479606 5.555524 20 Br 3.346297 4.228244 3.799035 4.963188 5.379920 21 H 2.709469 2.456499 2.549686 3.936645 4.748806 11 12 13 14 15 11 C 0.000000 12 C 1.388016 0.000000 13 H 2.141671 1.083606 0.000000 14 H 1.083575 2.143431 2.461343 0.000000 15 H 2.151767 3.392677 4.283281 2.479149 0.000000 16 H 3.390257 3.862597 4.946129 4.287527 2.479346 17 H 3.859711 3.387364 4.286254 4.943267 4.285127 18 H 4.013485 2.857555 2.702659 4.621392 5.754574 19 H 4.585908 3.236303 2.662831 5.079890 6.579904 20 Br 4.793847 3.581578 3.523337 5.518444 6.408319 21 H 4.532035 3.401096 3.778972 5.493957 5.809753 16 17 18 19 20 16 H 0.000000 17 H 2.467195 0.000000 18 H 5.531688 4.062062 0.000000 19 H 6.465527 4.798581 1.750236 0.000000 20 Br 5.777585 3.908894 3.831373 2.869577 0.000000 21 H 4.601132 2.284432 2.731736 3.001798 2.476710 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4651513 0.5576972 0.4800334 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 738.8946782998 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.05D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.000274 -0.000184 -0.000243 Rot= 1.000000 0.000005 0.000013 -0.000096 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) = -2923.83421504 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001014890 0.003148877 -0.001453110 2 6 -0.001267646 -0.003210819 0.002333458 3 6 -0.000215866 -0.003259592 -0.001530257 4 6 0.000484142 0.003333854 0.000652754 5 1 0.000000054 -0.000000810 -0.000004948 6 1 0.000001895 -0.000003818 0.000000908 7 1 -0.000001638 0.000000862 0.000002797 8 6 -0.000005140 -0.000000441 0.000001334 9 6 -0.000000807 0.000001476 0.000004194 10 6 -0.000001452 -0.000001347 -0.000000529 11 6 -0.000000587 0.000002819 0.000003531 12 6 0.000000532 -0.000002422 -0.000004277 13 1 -0.000000536 -0.000000140 0.000003795 14 1 -0.000000999 -0.000004457 -0.000001341 15 1 -0.000000446 0.000001130 -0.000000032 16 1 -0.000001880 0.000001637 0.000000306 17 1 -0.000000108 0.000000404 -0.000000692 18 1 -0.000000414 -0.000007315 0.000006196 19 1 -0.000000151 -0.000000567 -0.000002611 20 35 -0.000003676 0.000003206 -0.000005318 21 1 -0.000000166 -0.000002537 -0.000006158 ------------------------------------------------------------------- Cartesian Forces: Max 0.003333854 RMS 0.000936109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003196627 RMS 0.000527170 Search for a local minimum. Step number 4 out of a maximum of 115 on scan point 37 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.21D-07 DEPred=-1.07D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 4.91D-03 DXMaxT set to 8.28D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00154 0.00240 0.01371 0.01644 0.02037 Eigenvalues --- 0.02060 0.02186 0.02237 0.02291 0.02556 Eigenvalues --- 0.02713 0.02858 0.03347 0.04296 0.05242 Eigenvalues --- 0.05517 0.05570 0.07752 0.09788 0.10500 Eigenvalues --- 0.11855 0.12584 0.14113 0.14304 0.15221 Eigenvalues --- 0.15669 0.15890 0.15978 0.16386 0.16927 Eigenvalues --- 0.20505 0.21285 0.22011 0.22439 0.22668 Eigenvalues --- 0.23099 0.27492 0.29777 0.31640 0.33013 Eigenvalues --- 0.33653 0.34493 0.34720 0.34776 0.35191 Eigenvalues --- 0.35222 0.35450 0.35576 0.35595 0.35647 Eigenvalues --- 0.36018 0.42485 0.42626 0.46156 0.47286 Eigenvalues --- 0.483221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.92778861D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11759 -0.12688 0.00929 Iteration 1 RMS(Cart)= 0.00015756 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83140 -0.00000 -0.00001 0.00001 -0.00000 2.83139 R2 2.63732 0.00000 0.00000 0.00001 0.00001 2.63733 R3 2.64243 -0.00000 0.00000 -0.00001 -0.00000 2.64243 R4 2.89949 0.00001 0.00003 0.00000 0.00003 2.89952 R5 3.83938 0.00000 -0.00000 -0.00001 -0.00002 3.83936 R6 2.05466 -0.00000 -0.00000 -0.00001 -0.00001 2.05465 R7 2.88854 0.00000 -0.00001 0.00001 0.00000 2.88854 R8 2.06871 0.00000 0.00000 0.00000 0.00001 2.06872 R9 2.06158 0.00000 -0.00001 0.00001 -0.00000 2.06158 R10 2.06343 -0.00000 -0.00000 -0.00000 -0.00000 2.06343 R11 2.06481 -0.00000 -0.00000 -0.00000 -0.00000 2.06481 R12 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 R13 2.62881 -0.00000 0.00000 -0.00001 -0.00001 2.62881 R14 2.04945 -0.00000 -0.00000 -0.00000 -0.00000 2.04945 R15 2.62626 0.00000 0.00000 0.00000 0.00000 2.62626 R16 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 R17 2.63239 0.00000 0.00000 0.00000 0.00000 2.63240 R18 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R19 2.62297 -0.00000 -0.00000 -0.00000 -0.00001 2.62296 R20 2.04766 0.00000 -0.00000 0.00000 0.00000 2.04766 R21 2.04772 0.00000 0.00000 -0.00000 0.00000 2.04772 A1 2.08804 -0.00000 0.00001 -0.00001 -0.00000 2.08804 A2 2.12369 -0.00000 -0.00001 0.00001 0.00000 2.12369 A3 2.07128 0.00000 -0.00001 0.00001 -0.00000 2.07128 A4 2.03394 0.00001 -0.00001 -0.00003 -0.00004 2.03390 A5 1.92518 -0.00118 -0.00000 -0.00003 -0.00003 1.92515 A6 1.89878 0.00118 -0.00000 -0.00004 -0.00005 1.89873 A7 1.91174 -0.00009 0.00005 0.00003 0.00008 1.91182 A8 1.91566 0.00011 -0.00002 0.00003 0.00001 1.91567 A9 1.75842 -0.00001 -0.00001 0.00005 0.00003 1.75845 A10 1.97096 0.00001 -0.00001 0.00018 0.00017 1.97113 A11 1.87107 -0.00002 -0.00004 -0.00001 -0.00005 1.87102 A12 1.92847 0.00006 0.00003 -0.00005 -0.00002 1.92845 A13 1.89734 0.00127 -0.00003 -0.00010 -0.00013 1.89721 A14 1.93387 -0.00123 0.00003 -0.00003 -0.00000 1.93387 A15 1.85720 -0.00001 0.00001 -0.00000 0.00001 1.85721 A16 1.93346 -0.00001 0.00000 -0.00009 -0.00009 1.93337 A17 1.94385 0.00001 0.00001 0.00005 0.00006 1.94391 A18 1.93604 0.00000 0.00000 0.00003 0.00003 1.93607 A19 1.88108 0.00000 0.00000 0.00001 0.00001 1.88109 A20 1.88078 0.00000 0.00000 0.00001 0.00002 1.88079 A21 1.88627 -0.00000 -0.00002 -0.00001 -0.00003 1.88624 A22 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A23 2.08526 0.00000 0.00001 0.00001 0.00001 2.08527 A24 2.08956 -0.00000 -0.00001 -0.00000 -0.00001 2.08955 A25 2.09494 -0.00000 0.00000 -0.00000 0.00000 2.09494 A26 2.09079 0.00000 0.00001 0.00000 0.00001 2.09080 A27 2.09745 -0.00000 -0.00001 0.00000 -0.00001 2.09744 A28 2.08838 0.00000 -0.00000 0.00000 -0.00000 2.08838 A29 2.09788 0.00000 -0.00000 0.00001 0.00001 2.09788 A30 2.09693 -0.00000 0.00001 -0.00001 -0.00001 2.09693 A31 2.09811 0.00000 0.00000 0.00000 0.00000 2.09812 A32 2.09468 -0.00000 -0.00000 -0.00002 -0.00002 2.09466 A33 2.09039 0.00000 -0.00000 0.00002 0.00002 2.09041 A34 2.10526 -0.00000 0.00001 -0.00000 0.00000 2.10526 A35 2.09040 -0.00000 -0.00002 -0.00002 -0.00004 2.09036 A36 2.08746 0.00001 0.00001 0.00003 0.00004 2.08750 D1 2.30999 0.00077 0.00000 -0.00012 -0.00011 2.30988 D2 -1.77964 -0.00039 0.00007 -0.00012 -0.00006 -1.77969 D3 0.13381 -0.00038 0.00005 -0.00010 -0.00006 0.13375 D4 -0.81108 0.00077 -0.00001 -0.00010 -0.00011 -0.81119 D5 1.38248 -0.00039 0.00005 -0.00010 -0.00005 1.38243 D6 -2.98726 -0.00038 0.00004 -0.00008 -0.00005 -2.98731 D7 -3.11294 -0.00000 -0.00000 -0.00001 -0.00001 -3.11295 D8 0.02906 -0.00000 -0.00000 -0.00003 -0.00003 0.02903 D9 0.00875 -0.00000 0.00001 -0.00003 -0.00002 0.00873 D10 -3.13243 -0.00000 0.00001 -0.00005 -0.00004 -3.13247 D11 3.11535 -0.00000 0.00001 -0.00001 -0.00001 3.11534 D12 -0.03815 -0.00000 0.00001 -0.00002 -0.00002 -0.03816 D13 -0.00592 0.00000 -0.00000 0.00001 0.00000 -0.00591 D14 3.12378 0.00000 -0.00001 -0.00000 -0.00001 3.12377 D15 -2.51328 -0.00320 -0.00000 0.00000 -0.00000 -2.51328 D16 -0.42399 -0.00163 -0.00007 -0.00002 -0.00009 -0.42408 D17 1.59290 -0.00162 -0.00006 -0.00006 -0.00011 1.59278 D18 1.56962 -0.00150 -0.00003 0.00003 -0.00000 1.56961 D19 -2.62428 0.00007 -0.00010 0.00001 -0.00009 -2.62437 D20 -0.60739 0.00008 -0.00009 -0.00002 -0.00011 -0.60751 D21 -0.34570 -0.00150 -0.00003 -0.00006 -0.00009 -0.34579 D22 1.74359 0.00007 -0.00010 -0.00008 -0.00018 1.74341 D23 -2.52271 0.00008 -0.00009 -0.00011 -0.00020 -2.52292 D24 3.13193 0.00057 -0.00023 -0.00001 -0.00024 3.13169 D25 -1.05778 0.00057 -0.00022 -0.00003 -0.00025 -1.05803 D26 1.04399 0.00057 -0.00024 0.00002 -0.00023 1.04376 D27 1.05783 -0.00026 -0.00016 -0.00004 -0.00020 1.05763 D28 -3.13188 -0.00026 -0.00015 -0.00006 -0.00021 -3.13209 D29 -1.03011 -0.00026 -0.00017 -0.00001 -0.00018 -1.03029 D30 -0.97719 -0.00031 -0.00018 0.00004 -0.00014 -0.97732 D31 1.11628 -0.00031 -0.00017 0.00002 -0.00015 1.11614 D32 -3.06513 -0.00030 -0.00019 0.00007 -0.00012 -3.06525 D33 -0.00606 0.00000 -0.00001 0.00003 0.00002 -0.00604 D34 3.13733 0.00000 0.00000 0.00002 0.00002 3.13735 D35 3.13512 0.00000 -0.00001 0.00005 0.00004 3.13515 D36 -0.00467 0.00000 0.00000 0.00003 0.00004 -0.00464 D37 0.00040 -0.00000 0.00001 -0.00001 -0.00000 0.00040 D38 -3.13942 -0.00000 0.00002 -0.00001 0.00001 -3.13942 D39 3.14018 0.00000 -0.00001 0.00000 -0.00000 3.14018 D40 0.00036 0.00000 0.00001 0.00000 0.00001 0.00037 D41 0.00240 -0.00000 -0.00000 -0.00001 -0.00001 0.00239 D42 -3.13675 -0.00000 -0.00002 -0.00004 -0.00006 -3.13681 D43 -3.14096 -0.00000 -0.00001 -0.00001 -0.00002 -3.14099 D44 0.00307 -0.00000 -0.00003 -0.00004 -0.00006 0.00300 D45 0.00041 0.00000 0.00000 0.00001 0.00001 0.00042 D46 -3.12931 0.00000 0.00000 0.00002 0.00003 -3.12928 D47 3.13957 0.00000 0.00002 0.00004 0.00006 3.13962 D48 0.00986 0.00000 0.00002 0.00005 0.00007 0.00992 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000876 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-8.510292D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4983 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3956 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3983 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5343 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0317 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0873 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5286 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0947 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0909 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0929 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3911 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3898 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.393 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.388 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0836 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.6356 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.6783 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.6759 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.5362 -DE/DX = 0.0 ! ! A5 A(1,2,20) 110.3046 -DE/DX = -0.0012 ! ! A6 A(1,2,21) 108.7922 -DE/DX = 0.0012 ! ! A7 A(3,2,20) 109.5346 -DE/DX = -0.0001 ! ! A8 A(3,2,21) 109.7594 -DE/DX = 0.0001 ! ! A9 A(20,2,21) 100.7499 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.9279 -DE/DX = 0.0 ! ! A11 A(2,3,18) 107.2042 -DE/DX = 0.0 ! ! A12 A(2,3,19) 110.4931 -DE/DX = 0.0001 ! ! A13 A(4,3,18) 108.7096 -DE/DX = 0.0013 ! ! A14 A(4,3,19) 110.8027 -DE/DX = -0.0012 ! ! A15 A(18,3,19) 106.4096 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.7791 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.3743 -DE/DX = 0.0 ! ! A18 A(3,4,7) 110.9268 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.7781 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.7605 -DE/DX = 0.0 ! ! A21 A(6,4,7) 108.0751 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.8003 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.4766 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.7231 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.0312 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7936 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.1751 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.6552 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.1994 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1453 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.213 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0163 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.7705 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6227 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.7711 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.6028 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 132.3528 -DE/DX = 0.0008 ! ! D2 D(8,1,2,20) -101.9656 -DE/DX = -0.0004 ! ! D3 D(8,1,2,21) 7.6667 -DE/DX = -0.0004 ! ! D4 D(12,1,2,3) -46.4714 -DE/DX = 0.0008 ! ! D5 D(12,1,2,20) 79.2102 -DE/DX = -0.0004 ! ! D6 D(12,1,2,21) -171.1575 -DE/DX = -0.0004 ! ! D7 D(2,1,8,9) -178.3583 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.6652 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.5013 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.4753 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 178.4962 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -2.1856 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.339 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 178.9792 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -144.0002 -DE/DX = -0.0032 ! ! D16 D(1,2,3,18) -24.2927 -DE/DX = -0.0016 ! ! D17 D(1,2,3,19) 91.2663 -DE/DX = -0.0016 ! ! D18 D(20,2,3,4) 89.9324 -DE/DX = -0.0015 ! ! D19 D(20,2,3,18) -150.3601 -DE/DX = 0.0001 ! ! D20 D(20,2,3,19) -34.8012 -DE/DX = 0.0001 ! ! D21 D(21,2,3,4) -19.8074 -DE/DX = -0.0015 ! ! D22 D(21,2,3,18) 99.9002 -DE/DX = 0.0001 ! ! D23 D(21,2,3,19) -144.5409 -DE/DX = 0.0001 ! ! D24 D(2,3,4,5) 179.4465 -DE/DX = 0.0006 ! ! D25 D(2,3,4,6) -60.6063 -DE/DX = 0.0006 ! ! D26 D(2,3,4,7) 59.8162 -DE/DX = 0.0006 ! ! D27 D(18,3,4,5) 60.6094 -DE/DX = -0.0003 ! ! D28 D(18,3,4,6) -179.4435 -DE/DX = -0.0003 ! ! D29 D(18,3,4,7) -59.0209 -DE/DX = -0.0003 ! ! D30 D(19,3,4,5) -55.9888 -DE/DX = -0.0003 ! ! D31 D(19,3,4,6) 63.9584 -DE/DX = -0.0003 ! ! D32 D(19,3,4,7) -175.6191 -DE/DX = -0.0003 ! ! D33 D(1,8,9,10) -0.3475 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.7558 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.629 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.2677 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 0.0229 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.8756 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.9192 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) 0.0207 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.1376 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.7228 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) -179.9639 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.1758 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) 0.0234 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -179.296 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.8841 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.5647 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01741238 RMS(Int)= 0.00823961 Iteration 2 RMS(Cart)= 0.00022364 RMS(Int)= 0.00823866 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00823866 Iteration 1 RMS(Cart)= 0.01134835 RMS(Int)= 0.00535501 Iteration 2 RMS(Cart)= 0.00739107 RMS(Int)= 0.00593311 Iteration 3 RMS(Cart)= 0.00481092 RMS(Int)= 0.00681468 Iteration 4 RMS(Cart)= 0.00313041 RMS(Int)= 0.00753011 Iteration 5 RMS(Cart)= 0.00203650 RMS(Int)= 0.00803897 Iteration 6 RMS(Cart)= 0.00132469 RMS(Int)= 0.00838479 Iteration 7 RMS(Cart)= 0.00086160 RMS(Int)= 0.00861518 Iteration 8 RMS(Cart)= 0.00056038 RMS(Int)= 0.00876715 Iteration 9 RMS(Cart)= 0.00036445 RMS(Int)= 0.00886682 Iteration 10 RMS(Cart)= 0.00023702 RMS(Int)= 0.00893199 Iteration 11 RMS(Cart)= 0.00015415 RMS(Int)= 0.00897452 Iteration 12 RMS(Cart)= 0.00010025 RMS(Int)= 0.00900223 Iteration 13 RMS(Cart)= 0.00006519 RMS(Int)= 0.00902028 Iteration 14 RMS(Cart)= 0.00004240 RMS(Int)= 0.00903203 Iteration 15 RMS(Cart)= 0.00002757 RMS(Int)= 0.00903967 Iteration 16 RMS(Cart)= 0.00001793 RMS(Int)= 0.00904465 Iteration 17 RMS(Cart)= 0.00001166 RMS(Int)= 0.00904788 Iteration 18 RMS(Cart)= 0.00000758 RMS(Int)= 0.00904999 Iteration 19 RMS(Cart)= 0.00000493 RMS(Int)= 0.00905135 Iteration 20 RMS(Cart)= 0.00000321 RMS(Int)= 0.00905224 Iteration 21 RMS(Cart)= 0.00000209 RMS(Int)= 0.00905282 Iteration 22 RMS(Cart)= 0.00000136 RMS(Int)= 0.00905320 Iteration 23 RMS(Cart)= 0.00000088 RMS(Int)= 0.00905344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191469 0.200038 -0.389118 2 6 0 0.623781 0.717883 0.948784 3 6 0 2.072391 0.424478 1.360765 4 6 0 2.202512 0.008453 2.826208 5 1 0 3.241444 -0.219230 3.073424 6 1 0 1.866396 0.802830 3.497224 7 1 0 1.607210 -0.884695 3.032894 8 6 0 -1.001225 -0.516284 -0.499358 9 6 0 -1.408788 -1.037207 -1.723204 10 6 0 -0.629210 -0.841129 -2.856903 11 6 0 0.559852 -0.121958 -2.759765 12 6 0 0.966176 0.394057 -1.536941 13 1 0 1.887090 0.961767 -1.474838 14 1 0 1.169953 0.038216 -3.640832 15 1 0 -0.945033 -1.243898 -3.811836 16 1 0 -2.335846 -1.594154 -1.789401 17 1 0 -1.616441 -0.667162 0.380959 18 1 0 2.411146 -0.430939 0.767508 19 1 0 2.719582 1.261333 1.094236 20 35 0 0.233518 2.698487 1.178711 21 1 0 -0.056419 0.290143 1.681313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498345 0.000000 3 C 2.578823 1.534368 0.000000 4 C 3.797278 2.553508 1.528899 0.000000 5 H 4.633285 3.499205 2.171232 1.091941 0.000000 6 H 4.274622 2.836522 2.179459 1.092827 1.764928 7 H 3.858903 2.806938 2.174016 1.093078 1.764995 8 C 1.395633 2.502185 3.713786 4.647437 5.554571 9 C 2.423094 3.788297 4.875037 5.901867 6.730630 10 C 2.801340 4.299274 5.166152 6.406106 7.108973 11 C 2.420611 3.802993 4.423249 5.823953 6.420786 12 C 1.398325 2.530005 3.101828 4.551295 5.177686 13 H 2.152708 2.743970 2.891999 4.416706 4.890370 14 H 3.399597 4.671704 5.097015 6.549020 7.031258 15 H 3.884790 5.382682 6.216440 7.452453 8.123014 16 H 3.401064 4.647856 5.781952 6.668500 7.526197 17 H 2.147928 2.694321 3.969783 4.584768 5.572168 18 H 2.581255 2.132446 1.094735 2.115381 2.459972 19 H 3.117377 2.169994 1.090972 2.199272 2.526182 20 Br 2.949932 2.031739 2.930140 3.718530 4.598982 21 H 2.087164 1.087305 2.156996 2.548118 3.615707 6 7 8 9 10 6 H 0.000000 7 H 1.769328 0.000000 8 C 5.092738 4.406412 0.000000 9 C 6.431596 5.633824 1.391138 0.000000 10 C 7.021793 6.300253 2.408721 1.389771 0.000000 11 C 6.458498 5.935792 2.775229 2.405761 1.393022 12 C 5.130332 4.788479 2.403324 2.779148 2.411066 13 H 4.974645 4.879284 3.388002 3.862693 3.390030 14 H 7.212593 6.751413 3.858800 3.388766 2.150530 15 H 8.094170 7.313912 3.391915 2.149460 1.083451 16 H 7.166085 6.269414 2.146445 1.083516 2.149235 17 H 4.899197 4.179952 1.084534 2.146522 3.389490 18 H 3.044715 2.446259 3.640949 4.600337 4.748513 19 H 2.590850 3.098581 4.420844 5.501335 5.589834 20 Br 3.411057 4.261950 3.830830 5.007363 5.436852 21 H 2.693993 2.444315 2.509644 3.896344 4.712035 11 12 13 14 15 11 C 0.000000 12 C 1.388045 0.000000 13 H 2.141742 1.083621 0.000000 14 H 1.083585 2.143479 2.461455 0.000000 15 H 2.151809 3.392752 4.283392 2.479159 0.000000 16 H 3.390285 3.862650 4.946197 4.287546 2.479371 17 H 3.859747 3.387394 4.286272 4.943314 4.285201 18 H 3.995549 2.842366 2.691167 4.603708 5.735437 19 H 4.629390 3.278672 2.717153 5.130129 6.616278 20 Br 4.855203 3.636200 3.576566 5.584079 6.468149 21 H 4.502532 3.378411 3.766908 5.467420 5.772141 16 17 18 19 20 16 H 0.000000 17 H 2.467250 0.000000 18 H 5.515867 4.052984 0.000000 19 H 6.482786 4.798848 1.750905 0.000000 20 Br 5.817051 3.922543 3.834639 2.872814 0.000000 21 H 4.559848 2.245222 2.728347 2.999008 2.477255 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4514450 0.5523402 0.4748656 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 736.6543530243 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.09D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.003371 0.041485 0.021908 Rot= 0.999999 0.001437 -0.000113 0.000208 Ang= 0.17 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83265499 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002008438 0.006939806 -0.003737448 2 6 -0.004224882 -0.008053954 0.005210645 3 6 -0.000502540 -0.008389601 -0.003748156 4 6 0.001003153 0.007749751 0.002344976 5 1 0.000038895 0.000049801 -0.000012981 6 1 0.000059295 -0.000254928 0.000644691 7 1 0.000037673 0.000340308 -0.000684137 8 6 -0.000030443 0.000165922 -0.000063985 9 6 0.000061929 -0.000102557 0.000069591 10 6 0.000046335 0.000044643 0.000043800 11 6 0.000175785 -0.000033222 -0.000119966 12 6 -0.000407408 0.000072158 -0.000367490 13 1 0.000042200 0.000015356 0.000047739 14 1 -0.000015763 -0.000023492 -0.000029445 15 1 -0.000001607 0.000012076 0.000016767 16 1 0.000018457 -0.000001245 0.000017279 17 1 -0.000055303 0.000036639 -0.000002529 18 1 -0.000089745 0.001531778 -0.002945215 19 1 0.000742366 -0.000215685 0.003063699 20 35 0.000226817 -0.001722022 -0.002138656 21 1 0.000866347 0.001838470 0.002390820 ------------------------------------------------------------------- Cartesian Forces: Max 0.008389601 RMS 0.002414328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007210026 RMS 0.001377976 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 38 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00154 0.00240 0.01374 0.01644 0.02037 Eigenvalues --- 0.02060 0.02186 0.02237 0.02291 0.02557 Eigenvalues --- 0.02713 0.02858 0.03342 0.04323 0.05236 Eigenvalues --- 0.05510 0.05543 0.07754 0.09762 0.10487 Eigenvalues --- 0.11883 0.12585 0.14097 0.14296 0.15218 Eigenvalues --- 0.15671 0.15890 0.15978 0.16397 0.16944 Eigenvalues --- 0.20459 0.21290 0.22003 0.22428 0.22655 Eigenvalues --- 0.23104 0.27490 0.29758 0.31643 0.33027 Eigenvalues --- 0.33662 0.34495 0.34718 0.34794 0.35197 Eigenvalues --- 0.35221 0.35451 0.35576 0.35596 0.35647 Eigenvalues --- 0.36026 0.42485 0.42632 0.46156 0.47288 Eigenvalues --- 0.483221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.12895786D-03 EMin= 1.53951592D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02592590 RMS(Int)= 0.00058862 Iteration 2 RMS(Cart)= 0.00059036 RMS(Int)= 0.00013382 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00013382 Iteration 1 RMS(Cart)= 0.00001115 RMS(Int)= 0.00000525 Iteration 2 RMS(Cart)= 0.00000724 RMS(Int)= 0.00000582 Iteration 3 RMS(Cart)= 0.00000471 RMS(Int)= 0.00000668 Iteration 4 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000738 Iteration 5 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000788 Iteration 6 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000822 Iteration 7 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83146 0.00069 0.00000 0.00041 0.00041 2.83187 R2 2.63736 -0.00006 0.00000 0.00004 0.00004 2.63740 R3 2.64245 0.00022 0.00000 -0.00004 -0.00004 2.64241 R4 2.89954 0.00070 0.00000 0.00607 0.00607 2.90561 R5 3.83943 -0.00196 0.00000 -0.00201 -0.00201 3.83742 R6 2.05471 0.00035 0.00000 -0.00037 -0.00037 2.05434 R7 2.88920 0.00015 0.00000 0.00005 0.00005 2.88925 R8 2.06875 0.00037 0.00000 -0.00095 -0.00095 2.06780 R9 2.06164 -0.00047 0.00000 -0.00083 -0.00083 2.06081 R10 2.06347 0.00002 0.00000 0.00003 0.00003 2.06350 R11 2.06514 0.00019 0.00000 0.00011 0.00011 2.06526 R12 2.06562 -0.00043 0.00000 -0.00057 -0.00057 2.06505 R13 2.62887 -0.00004 0.00000 0.00000 0.00000 2.62887 R14 2.04947 0.00002 0.00000 -0.00006 -0.00006 2.04942 R15 2.62629 0.00004 0.00000 -0.00014 -0.00014 2.62615 R16 2.04755 -0.00002 0.00000 -0.00000 -0.00000 2.04755 R17 2.63243 -0.00006 0.00000 0.00015 0.00015 2.63258 R18 2.04742 -0.00002 0.00000 -0.00004 -0.00004 2.04738 R19 2.62302 -0.00001 0.00000 -0.00018 -0.00018 2.62285 R20 2.04768 0.00001 0.00000 -0.00003 -0.00003 2.04765 R21 2.04775 0.00005 0.00000 0.00014 0.00014 2.04789 A1 2.08805 -0.00014 0.00000 0.00018 0.00018 2.08823 A2 2.12369 0.00029 0.00000 -0.00012 -0.00012 2.12357 A3 2.07127 -0.00015 0.00000 -0.00003 -0.00003 2.07124 A4 2.03316 0.00090 0.00000 0.00314 0.00279 2.03594 A5 1.96334 -0.00472 0.00000 -0.03630 -0.03624 1.92710 A6 1.85992 0.00398 0.00000 0.03432 0.03424 1.89415 A7 1.91492 0.00107 0.00000 0.00052 0.00022 1.91514 A8 1.91187 -0.00131 0.00000 0.00271 0.00232 1.91419 A9 1.75899 0.00014 0.00000 -0.00285 -0.00251 1.75648 A10 1.97115 -0.00002 0.00000 -0.00266 -0.00302 1.96813 A11 1.87136 -0.00144 0.00000 0.00408 0.00378 1.87514 A12 1.92601 0.00192 0.00000 0.00491 0.00440 1.93041 A13 1.85508 0.00443 0.00000 0.03802 0.03808 1.89316 A14 1.97404 -0.00439 0.00000 -0.03928 -0.03921 1.93483 A15 1.85816 -0.00028 0.00000 -0.00119 -0.00078 1.85737 A16 1.93341 -0.00006 0.00000 -0.00043 -0.00043 1.93298 A17 1.94396 0.00117 0.00000 0.00065 0.00065 1.94461 A18 1.93609 -0.00112 0.00000 0.00002 0.00002 1.93611 A19 1.88093 -0.00037 0.00000 -0.00019 -0.00019 1.88074 A20 1.88072 0.00039 0.00000 0.00017 0.00017 1.88089 A21 1.88635 -0.00003 0.00000 -0.00024 -0.00024 1.88611 A22 2.10837 0.00002 0.00000 0.00001 0.00001 2.10838 A23 2.08526 0.00001 0.00000 0.00016 0.00016 2.08542 A24 2.08956 -0.00003 0.00000 -0.00017 -0.00017 2.08939 A25 2.09495 0.00006 0.00000 -0.00002 -0.00002 2.09492 A26 2.09081 -0.00004 0.00000 -0.00003 -0.00003 2.09078 A27 2.09743 -0.00002 0.00000 0.00005 0.00005 2.09748 A28 2.08836 0.00005 0.00000 0.00002 0.00002 2.08838 A29 2.09789 -0.00003 0.00000 0.00011 0.00011 2.09800 A30 2.09694 -0.00002 0.00000 -0.00013 -0.00013 2.09681 A31 2.09813 -0.00015 0.00000 -0.00003 -0.00003 2.09810 A32 2.09464 0.00003 0.00000 -0.00016 -0.00016 2.09448 A33 2.09041 0.00011 0.00000 0.00019 0.00019 2.09061 A34 2.10527 0.00017 0.00000 0.00005 0.00005 2.10532 A35 2.09034 -0.00013 0.00000 -0.00056 -0.00056 2.08978 A36 2.08751 -0.00004 0.00000 0.00051 0.00051 2.08803 D1 2.28460 0.00135 0.00000 0.02147 0.02147 2.30607 D2 -1.76625 -0.00079 0.00000 -0.00953 -0.00924 -1.77549 D3 0.14553 -0.00064 0.00000 -0.01098 -0.01128 0.13425 D4 -0.83646 0.00134 0.00000 0.01997 0.01997 -0.81649 D5 1.39587 -0.00081 0.00000 -0.01103 -0.01074 1.38513 D6 -2.97553 -0.00066 0.00000 -0.01248 -0.01278 -2.98831 D7 -3.11295 0.00009 0.00000 -0.00128 -0.00128 -3.11423 D8 0.02903 0.00004 0.00000 -0.00156 -0.00156 0.02748 D9 0.00873 0.00011 0.00000 0.00017 0.00017 0.00890 D10 -3.13247 0.00006 0.00000 -0.00010 -0.00010 -3.13257 D11 3.11534 -0.00008 0.00000 0.00176 0.00176 3.11710 D12 -0.03816 -0.00001 0.00000 0.00221 0.00221 -0.03595 D13 -0.00591 -0.00010 0.00000 0.00027 0.00027 -0.00564 D14 3.12377 -0.00003 0.00000 0.00072 0.00072 3.12449 D15 -2.40856 -0.00721 0.00000 0.00000 0.00000 -2.40856 D16 -0.37097 -0.00272 0.00000 0.04753 0.04753 -0.32345 D17 1.64593 -0.00286 0.00000 0.05097 0.05104 1.69697 D18 1.61886 -0.00231 0.00000 0.04817 0.04820 1.66705 D19 -2.62675 0.00219 0.00000 0.09571 0.09572 -2.53102 D20 -0.60984 0.00204 0.00000 0.09914 0.09924 -0.51060 D21 -0.29683 -0.00234 0.00000 0.04989 0.04986 -0.24697 D22 1.74075 0.00216 0.00000 0.09742 0.09739 1.83814 D23 -2.52553 0.00201 0.00000 0.10085 0.10090 -2.42463 D24 3.11305 0.00052 0.00000 0.01879 0.01870 3.13175 D25 -1.07681 0.00080 0.00000 0.01869 0.01861 -1.05820 D26 1.02517 0.00080 0.00000 0.01884 0.01876 1.04393 D27 1.06586 -0.00049 0.00000 -0.00855 -0.00875 1.05711 D28 -3.12401 -0.00022 0.00000 -0.00865 -0.00884 -3.13285 D29 -1.02202 -0.00022 0.00000 -0.00850 -0.00869 -1.03071 D30 -0.96687 -0.00054 0.00000 -0.00960 -0.00932 -0.97619 D31 1.12645 -0.00026 0.00000 -0.00969 -0.00941 1.11704 D32 -3.05475 -0.00026 0.00000 -0.00954 -0.00926 -3.06401 D33 -0.00604 -0.00006 0.00000 -0.00052 -0.00052 -0.00656 D34 3.13735 -0.00005 0.00000 -0.00051 -0.00051 3.13684 D35 3.13515 -0.00001 0.00000 -0.00025 -0.00025 3.13491 D36 -0.00464 0.00000 0.00000 -0.00023 -0.00023 -0.00487 D37 0.00040 -0.00000 0.00000 0.00042 0.00042 0.00081 D38 -3.13942 0.00001 0.00000 0.00002 0.00002 -3.13939 D39 3.14018 -0.00002 0.00000 0.00040 0.00040 3.14058 D40 0.00037 -0.00000 0.00000 0.00001 0.00001 0.00038 D41 0.00239 0.00001 0.00000 0.00003 0.00003 0.00241 D42 -3.13681 0.00001 0.00000 -0.00056 -0.00056 -3.13737 D43 -3.14099 -0.00000 0.00000 0.00042 0.00042 -3.14057 D44 0.00300 -0.00000 0.00000 -0.00017 -0.00017 0.00284 D45 0.00042 0.00004 0.00000 -0.00037 -0.00037 0.00005 D46 -3.12928 -0.00003 0.00000 -0.00082 -0.00082 -3.13010 D47 3.13962 0.00004 0.00000 0.00021 0.00021 3.13983 D48 0.00992 -0.00003 0.00000 -0.00023 -0.00023 0.00969 Item Value Threshold Converged? Maximum Force 0.002107 0.000450 NO RMS Force 0.000698 0.000300 NO Maximum Displacement 0.127752 0.001800 NO RMS Displacement 0.025845 0.001200 NO Predicted change in Energy=-5.960442D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187961 0.190530 -0.385408 2 6 0 0.620093 0.703257 0.954765 3 6 0 2.075797 0.423890 1.363462 4 6 0 2.208643 0.000249 2.826502 5 1 0 3.252303 -0.199040 3.078354 6 1 0 1.845557 0.778886 3.501996 7 1 0 1.638458 -0.911181 3.022329 8 6 0 -1.010326 -0.515610 -0.500819 9 6 0 -1.418614 -1.030283 -1.727067 10 6 0 -0.634442 -0.837519 -2.858076 11 6 0 0.560272 -0.128340 -2.755800 12 6 0 0.967479 0.380933 -1.530552 13 1 0 1.893199 0.940370 -1.463724 14 1 0 1.174156 0.028683 -3.634786 15 1 0 -0.950689 -1.235348 -3.814911 16 1 0 -2.349837 -1.579751 -1.797150 17 1 0 -1.629332 -0.663723 0.377272 18 1 0 2.443107 -0.390740 0.731947 19 1 0 2.706693 1.287527 1.150485 20 35 0 0.233531 2.690660 1.111108 21 1 0 -0.054450 0.307578 1.709903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498563 0.000000 3 C 2.583975 1.537580 0.000000 4 C 3.799438 2.553647 1.528924 0.000000 5 H 4.641078 3.500328 2.170959 1.091957 0.000000 6 H 4.266814 2.827697 2.179991 1.092886 1.764865 7 H 3.863985 2.813947 2.173827 1.092778 1.764874 8 C 1.395653 2.502524 3.725904 4.658213 5.575007 9 C 2.423121 3.788629 4.886399 5.912189 6.752814 10 C 2.801306 4.299488 5.172806 6.410882 7.124299 11 C 2.420548 3.803081 4.423810 5.822007 6.425682 12 C 1.398304 2.530092 3.099279 4.546353 5.176756 13 H 2.152408 2.743376 2.879769 4.403337 4.876053 14 H 3.399593 4.671832 5.094274 6.543640 7.031131 15 H 3.884731 5.382876 6.223201 7.457644 8.139789 16 H 3.401078 4.648187 5.795712 6.682387 7.553865 17 H 2.148019 2.694818 3.985405 4.601048 5.598405 18 H 2.583029 2.137723 1.094235 2.143597 2.489412 19 H 3.147441 2.175679 1.090531 2.171215 2.494845 20 Br 2.914153 2.030676 2.931871 3.752594 4.618810 21 H 2.112533 1.087108 2.161366 2.542211 3.614407 6 7 8 9 10 6 H 0.000000 7 H 1.768982 0.000000 8 C 5.084714 4.425506 0.000000 9 C 6.424251 5.649481 1.391140 0.000000 10 C 7.015245 6.304812 2.408645 1.389699 0.000000 11 C 6.452521 5.929764 2.775193 2.405781 1.393103 12 C 5.124054 4.780010 2.403300 2.779134 2.411036 13 H 4.968574 4.859816 3.387850 3.862762 3.390291 14 H 7.207444 6.739147 3.858752 3.388696 2.150491 15 H 8.087846 7.318238 3.391870 2.149441 1.083427 16 H 7.158592 6.291332 2.146429 1.083514 2.149198 17 H 4.890795 4.211414 1.084505 2.146395 3.389320 18 H 3.065659 2.482775 3.668993 4.622624 4.749650 19 H 2.555363 3.078839 4.449083 5.538114 5.634497 20 Br 3.459748 4.312754 3.798112 4.962886 5.381063 21 H 2.654007 2.464503 2.545315 3.932376 4.744899 11 12 13 14 15 11 C 0.000000 12 C 1.387952 0.000000 13 H 2.142031 1.083695 0.000000 14 H 1.083571 2.143502 2.462054 0.000000 15 H 2.151786 3.392643 4.283635 2.478949 0.000000 16 H 3.390330 3.862634 4.946265 4.287481 2.479433 17 H 3.859682 3.387407 4.286095 4.943237 4.285057 18 H 3.972191 2.809245 2.625876 4.566674 5.736299 19 H 4.676630 3.321857 2.759779 5.179979 6.663070 20 Br 4.796509 3.584952 3.528140 5.522174 6.409491 21 H 4.528843 3.398568 3.776993 5.491171 5.805810 16 17 18 19 20 16 H 0.000000 17 H 2.467052 0.000000 18 H 5.548188 4.096960 0.000000 19 H 6.517540 4.817298 1.749638 0.000000 20 Br 5.776519 3.906490 3.810645 2.843741 0.000000 21 H 4.596763 2.280260 2.771613 2.982812 2.473978 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4342925 0.5612155 0.4796592 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 738.1689911992 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.03D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.009032 -0.007956 -0.029413 Rot= 0.999987 0.004283 0.001200 0.002362 Ang= 0.58 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83327158 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001121121 0.003288389 -0.001560662 2 6 -0.001408619 -0.003790535 0.002890285 3 6 -0.000160839 -0.003535548 -0.002274625 4 6 0.000313245 0.003458212 0.000966719 5 1 -0.000000944 -0.000018560 0.000023339 6 1 0.000014615 0.000004092 -0.000031064 7 1 -0.000007373 -0.000009490 0.000021767 8 6 0.000023971 0.000009435 0.000001355 9 6 -0.000012435 0.000014386 0.000006336 10 6 0.000057802 0.000017307 -0.000004922 11 6 -0.000005572 -0.000028516 -0.000027791 12 6 -0.000012641 0.000000195 -0.000018404 13 1 -0.000017242 0.000000203 -0.000051336 14 1 0.000002562 0.000023032 0.000000287 15 1 -0.000006067 -0.000002348 0.000006827 16 1 0.000006430 0.000006245 0.000002994 17 1 0.000001393 0.000014531 0.000016935 18 1 0.000059818 0.000208135 -0.000181748 19 1 -0.000050454 0.000045666 0.000228547 20 35 0.000028251 0.000093363 -0.000191388 21 1 0.000052975 0.000201807 0.000176548 ------------------------------------------------------------------- Cartesian Forces: Max 0.003790535 RMS 0.001055412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003415059 RMS 0.000566061 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 38 out of 61 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= -6.17D-04 DEPred=-5.96D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 1.3931D+00 7.1520D-01 Trust test= 1.03D+00 RLast= 2.38D-01 DXMaxT set to 8.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.00240 0.01315 0.01644 0.02037 Eigenvalues --- 0.02060 0.02186 0.02237 0.02291 0.02557 Eigenvalues --- 0.02713 0.02858 0.03350 0.04300 0.05234 Eigenvalues --- 0.05509 0.05562 0.07738 0.09798 0.10476 Eigenvalues --- 0.11896 0.12582 0.14110 0.14303 0.15216 Eigenvalues --- 0.15669 0.15892 0.15978 0.16393 0.16938 Eigenvalues --- 0.20500 0.21277 0.22011 0.22439 0.22669 Eigenvalues --- 0.23104 0.27502 0.29777 0.31640 0.33024 Eigenvalues --- 0.33669 0.34493 0.34721 0.34792 0.35193 Eigenvalues --- 0.35221 0.35451 0.35576 0.35596 0.35647 Eigenvalues --- 0.36022 0.42485 0.42625 0.46156 0.47286 Eigenvalues --- 0.483211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.30029789D-06 EMin= 1.54084617D-03 Quartic linear search produced a step of 0.10447. Iteration 1 RMS(Cart)= 0.00387509 RMS(Int)= 0.00001967 Iteration 2 RMS(Cart)= 0.00001163 RMS(Int)= 0.00001607 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001607 Iteration 1 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83187 -0.00002 0.00004 -0.00029 -0.00025 2.83162 R2 2.63740 -0.00005 0.00000 -0.00009 -0.00009 2.63732 R3 2.64241 0.00007 -0.00000 0.00013 0.00013 2.64254 R4 2.90561 -0.00020 0.00063 -0.00111 -0.00047 2.90513 R5 3.83742 0.00007 -0.00021 0.00302 0.00281 3.84023 R6 2.05434 0.00002 -0.00004 -0.00008 -0.00012 2.05422 R7 2.88925 0.00001 0.00000 0.00011 0.00011 2.88936 R8 2.06780 -0.00003 -0.00010 -0.00026 -0.00036 2.06744 R9 2.06081 -0.00004 -0.00009 0.00007 -0.00001 2.06079 R10 2.06350 0.00001 0.00000 0.00002 0.00002 2.06353 R11 2.06526 -0.00002 0.00001 -0.00015 -0.00013 2.06512 R12 2.06505 0.00002 -0.00006 0.00016 0.00011 2.06516 R13 2.62887 0.00000 0.00000 0.00004 0.00004 2.62891 R14 2.04942 0.00001 -0.00001 0.00002 0.00001 2.04943 R15 2.62615 0.00002 -0.00001 0.00002 0.00000 2.62615 R16 2.04755 -0.00001 -0.00000 -0.00003 -0.00003 2.04752 R17 2.63258 -0.00004 0.00002 -0.00008 -0.00006 2.63252 R18 2.04738 -0.00000 -0.00000 -0.00001 -0.00001 2.04737 R19 2.62285 -0.00001 -0.00002 -0.00005 -0.00006 2.62279 R20 2.04765 0.00000 -0.00000 0.00002 0.00001 2.04766 R21 2.04789 -0.00002 0.00001 -0.00007 -0.00006 2.04783 A1 2.08823 -0.00004 0.00002 -0.00026 -0.00024 2.08799 A2 2.12357 0.00006 -0.00001 0.00026 0.00025 2.12382 A3 2.07124 -0.00002 -0.00000 -0.00001 -0.00001 2.07123 A4 2.03594 -0.00002 0.00029 -0.00043 -0.00018 2.03576 A5 1.92710 -0.00138 -0.00379 -0.00040 -0.00418 1.92292 A6 1.89415 0.00139 0.00358 0.00051 0.00408 1.89823 A7 1.91514 -0.00003 0.00002 -0.00094 -0.00095 1.91419 A8 1.91419 0.00006 0.00024 0.00166 0.00186 1.91605 A9 1.75648 0.00002 -0.00026 -0.00035 -0.00057 1.75591 A10 1.96813 -0.00019 -0.00032 -0.00092 -0.00128 1.96685 A11 1.87514 -0.00000 0.00039 0.00166 0.00202 1.87716 A12 1.93041 0.00016 0.00046 -0.00151 -0.00111 1.92930 A13 1.89316 0.00150 0.00398 0.00032 0.00431 1.89747 A14 1.93483 -0.00131 -0.00410 0.00059 -0.00350 1.93133 A15 1.85737 -0.00006 -0.00008 -0.00001 -0.00005 1.85733 A16 1.93298 0.00004 -0.00004 0.00061 0.00057 1.93355 A17 1.94461 -0.00005 0.00007 -0.00116 -0.00110 1.94352 A18 1.93611 0.00003 0.00000 0.00084 0.00084 1.93695 A19 1.88074 -0.00000 -0.00002 -0.00000 -0.00002 1.88072 A20 1.88089 -0.00003 0.00002 -0.00030 -0.00029 1.88060 A21 1.88611 0.00001 -0.00002 0.00001 -0.00002 1.88609 A22 2.10838 -0.00000 0.00000 -0.00003 -0.00003 2.10836 A23 2.08542 -0.00002 0.00002 -0.00013 -0.00012 2.08530 A24 2.08939 0.00002 -0.00002 0.00016 0.00014 2.08953 A25 2.09492 0.00002 -0.00000 0.00002 0.00002 2.09494 A26 2.09078 -0.00001 -0.00000 0.00000 -0.00000 2.09078 A27 2.09748 -0.00001 0.00001 -0.00002 -0.00002 2.09746 A28 2.08838 0.00000 0.00000 0.00002 0.00002 2.08840 A29 2.09800 -0.00001 0.00001 -0.00007 -0.00006 2.09794 A30 2.09681 0.00001 -0.00001 0.00006 0.00004 2.09685 A31 2.09810 -0.00002 -0.00000 -0.00001 -0.00001 2.09808 A32 2.09448 0.00002 -0.00002 0.00016 0.00014 2.09462 A33 2.09061 -0.00000 0.00002 -0.00015 -0.00013 2.09048 A34 2.10532 0.00003 0.00001 0.00001 0.00001 2.10533 A35 2.08978 0.00004 -0.00006 0.00035 0.00029 2.09007 A36 2.08803 -0.00006 0.00005 -0.00037 -0.00032 2.08771 D1 2.30607 0.00083 0.00224 -0.00447 -0.00223 2.30385 D2 -1.77549 -0.00046 -0.00096 -0.00649 -0.00741 -1.78290 D3 0.13425 -0.00040 -0.00118 -0.00682 -0.00803 0.12622 D4 -0.81649 0.00082 0.00209 -0.00449 -0.00241 -0.81890 D5 1.38513 -0.00047 -0.00112 -0.00651 -0.00760 1.37754 D6 -2.98831 -0.00041 -0.00134 -0.00684 -0.00821 -2.99653 D7 -3.11423 -0.00001 -0.00013 0.00008 -0.00005 -3.11429 D8 0.02748 -0.00001 -0.00016 0.00029 0.00013 0.02761 D9 0.00890 0.00001 0.00002 0.00011 0.00013 0.00903 D10 -3.13257 0.00001 -0.00001 0.00032 0.00031 -3.13226 D11 3.11710 0.00001 0.00018 0.00005 0.00023 3.11734 D12 -0.03595 -0.00000 0.00023 -0.00107 -0.00084 -0.03679 D13 -0.00564 -0.00001 0.00003 0.00003 0.00006 -0.00558 D14 3.12449 -0.00002 0.00008 -0.00109 -0.00102 3.12348 D15 -2.40856 -0.00342 0.00000 0.00000 -0.00000 -2.40856 D16 -0.32345 -0.00167 0.00497 0.00095 0.00591 -0.31754 D17 1.69697 -0.00166 0.00533 0.00107 0.00641 1.70338 D18 1.66705 -0.00146 0.00504 0.00174 0.00677 1.67382 D19 -2.53102 0.00028 0.01000 0.00268 0.01268 -2.51834 D20 -0.51060 0.00029 0.01037 0.00281 0.01318 -0.49742 D21 -0.24697 -0.00150 0.00521 0.00177 0.00698 -0.23999 D22 1.83814 0.00025 0.01017 0.00272 0.01289 1.85103 D23 -2.42463 0.00026 0.01054 0.00285 0.01339 -2.41123 D24 3.13175 0.00061 0.00195 -0.00233 -0.00038 3.13137 D25 -1.05820 0.00060 0.00194 -0.00269 -0.00075 -1.05896 D26 1.04393 0.00060 0.00196 -0.00290 -0.00095 1.04299 D27 1.05711 -0.00027 -0.00091 -0.00405 -0.00499 1.05212 D28 -3.13285 -0.00027 -0.00092 -0.00441 -0.00536 -3.13821 D29 -1.03071 -0.00028 -0.00091 -0.00462 -0.00555 -1.03626 D30 -0.97619 -0.00035 -0.00097 -0.00456 -0.00550 -0.98169 D31 1.11704 -0.00035 -0.00098 -0.00492 -0.00587 1.11117 D32 -3.06401 -0.00036 -0.00097 -0.00513 -0.00606 -3.07007 D33 -0.00656 -0.00000 -0.00005 0.00000 -0.00005 -0.00662 D34 3.13684 -0.00000 -0.00005 0.00006 0.00001 3.13685 D35 3.13491 -0.00000 -0.00003 -0.00021 -0.00023 3.13467 D36 -0.00487 -0.00000 -0.00002 -0.00015 -0.00017 -0.00504 D37 0.00081 -0.00001 0.00004 -0.00025 -0.00020 0.00061 D38 -3.13939 0.00000 0.00000 0.00020 0.00021 -3.13918 D39 3.14058 -0.00001 0.00004 -0.00031 -0.00027 3.14032 D40 0.00038 0.00000 0.00000 0.00014 0.00014 0.00052 D41 0.00241 0.00001 0.00000 0.00038 0.00039 0.00280 D42 -3.13737 0.00002 -0.00006 0.00098 0.00092 -3.13645 D43 -3.14057 -0.00000 0.00004 -0.00007 -0.00002 -3.14059 D44 0.00284 0.00001 -0.00002 0.00053 0.00051 0.00335 D45 0.00005 -0.00000 -0.00004 -0.00027 -0.00031 -0.00027 D46 -3.13010 0.00001 -0.00009 0.00084 0.00075 -3.12934 D47 3.13983 -0.00001 0.00002 -0.00087 -0.00084 3.13899 D48 0.00969 0.00000 -0.00002 0.00025 0.00022 0.00991 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.020761 0.001800 NO RMS Displacement 0.003877 0.001200 NO Predicted change in Energy=-7.633964D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.188490 0.189893 -0.385052 2 6 0 0.620797 0.702223 0.955070 3 6 0 2.076114 0.421878 1.363534 4 6 0 2.206881 -0.001891 2.826786 5 1 0 3.249851 -0.202749 3.080302 6 1 0 1.844279 0.778070 3.500898 7 1 0 1.635018 -0.912233 3.023089 8 6 0 -1.008901 -0.517782 -0.499807 9 6 0 -1.417594 -1.032219 -1.726044 10 6 0 -0.634751 -0.837599 -2.857656 11 6 0 0.558911 -0.126610 -2.756098 12 6 0 0.966644 0.382230 -1.530883 13 1 0 1.891208 0.943634 -1.465054 14 1 0 1.171421 0.032664 -3.635646 15 1 0 -0.951475 -1.235098 -3.814463 16 1 0 -2.348119 -1.582901 -1.795650 17 1 0 -1.626896 -0.667094 0.378801 18 1 0 2.446679 -0.388561 0.728866 19 1 0 2.705372 1.288062 1.156162 20 35 0 0.240882 2.693282 1.100121 21 1 0 -0.055251 0.313827 1.712552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498431 0.000000 3 C 2.583504 1.537331 0.000000 4 C 3.798235 2.552403 1.528982 0.000000 5 H 4.640557 3.499644 2.171430 1.091970 0.000000 6 H 4.264762 2.825580 2.179207 1.092815 1.764806 7 H 3.862972 2.812795 2.174521 1.092834 1.764746 8 C 1.395607 2.502198 3.724557 4.655494 5.572558 9 C 2.423081 3.788363 4.885272 5.909878 6.750853 10 C 2.801292 4.299340 5.172380 6.409849 7.124079 11 C 2.420588 3.803099 4.424264 5.822367 6.427326 12 C 1.398372 2.530210 3.100023 4.546979 5.178635 13 H 2.152621 2.743943 2.882244 4.406082 4.880611 14 H 3.399593 4.671848 5.095268 6.544952 7.034148 15 H 3.884712 5.382722 6.222823 7.456689 8.139697 16 H 3.401025 4.647871 5.794258 6.679411 7.550960 17 H 2.147912 2.694297 3.983446 4.597061 5.594317 18 H 2.583570 2.138883 1.094044 2.146692 2.491759 19 H 3.148969 2.174650 1.090525 2.168745 2.494251 20 Br 2.911261 2.032165 2.932020 3.756392 4.621905 21 H 2.115351 1.087047 2.162454 2.541346 3.614040 6 7 8 9 10 6 H 0.000000 7 H 1.768958 0.000000 8 C 5.081880 4.422296 0.000000 9 C 6.421672 5.646866 1.391162 0.000000 10 C 7.013357 6.304013 2.408676 1.389700 0.000000 11 C 6.451404 5.930786 2.775229 2.405766 1.393071 12 C 5.123060 4.781320 2.403313 2.779090 2.410969 13 H 4.968933 4.863467 3.387930 3.862678 3.390073 14 H 7.206845 6.741402 3.858792 3.388739 2.150554 15 H 8.086012 7.317535 3.391871 2.149401 1.083421 16 H 7.155683 6.287720 2.146437 1.083500 2.149178 17 H 4.887232 4.206237 1.084511 2.146507 3.389406 18 H 3.067258 2.489275 3.669791 4.623146 4.749735 19 H 2.549385 3.077723 4.449622 5.539825 5.637870 20 Br 3.464484 4.317541 3.799034 4.961563 5.375672 21 H 2.649890 2.465307 2.548638 3.935957 4.748515 11 12 13 14 15 11 C 0.000000 12 C 1.387918 0.000000 13 H 2.141782 1.083664 0.000000 14 H 1.083578 2.143398 2.461590 0.000000 15 H 2.151778 3.392591 4.283392 2.479090 0.000000 16 H 3.390290 3.862576 4.946167 4.287516 2.479353 17 H 3.859723 3.387391 4.286175 4.943280 4.285124 18 H 3.972060 2.809108 2.626134 4.566473 5.736368 19 H 4.681278 3.326246 2.766273 5.185600 6.666782 20 Br 4.787835 3.576293 3.516386 5.511105 6.403673 21 H 4.532109 3.401296 3.779225 5.494269 5.809499 16 17 18 19 20 16 H 0.000000 17 H 2.467205 0.000000 18 H 5.548848 4.098065 0.000000 19 H 6.518696 4.816168 1.749448 0.000000 20 Br 5.777037 3.911653 3.808034 2.837516 0.000000 21 H 4.600250 2.282798 2.778603 2.979890 2.474788 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4324481 0.5621275 0.4801606 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 738.2999693547 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.03D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.001211 0.002140 -0.003911 Rot= 0.999999 0.000938 0.000153 0.001077 Ang= 0.16 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83327915 A.U. after 10 cycles NFock= 10 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000973528 0.002902367 -0.001368648 2 6 -0.001295683 -0.003005177 0.002346118 3 6 -0.000024675 -0.002964309 -0.001840639 4 6 0.000362877 0.003046759 0.000860387 5 1 0.000003656 0.000005129 -0.000002897 6 1 -0.000009132 0.000017182 -0.000004002 7 1 -0.000000341 -0.000000141 0.000004150 8 6 0.000010730 -0.000000535 -0.000010491 9 6 -0.000002417 -0.000001302 -0.000014499 10 6 -0.000015183 -0.000004061 -0.000002273 11 6 0.000008008 0.000004189 0.000010914 12 6 -0.000003701 0.000000901 -0.000001029 13 1 0.000006734 -0.000003101 -0.000003973 14 1 0.000003369 -0.000001911 0.000005259 15 1 -0.000005138 -0.000004016 0.000001779 16 1 -0.000003029 0.000002738 0.000000173 17 1 -0.000000890 -0.000000574 0.000001291 18 1 -0.000007586 -0.000004300 0.000000872 19 1 -0.000006533 -0.000020508 0.000022420 20 35 -0.000006173 0.000016708 0.000014255 21 1 0.000011578 0.000013960 -0.000019166 ------------------------------------------------------------------- Cartesian Forces: Max 0.003046759 RMS 0.000889025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002995717 RMS 0.000493917 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 38 out of 61 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= -7.57D-06 DEPred=-7.63D-06 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 3.72D-02 DXNew= 1.3931D+00 1.1170D-01 Trust test= 9.91D-01 RLast= 3.72D-02 DXMaxT set to 8.28D-01 ITU= 1 1 0 Eigenvalues --- 0.00156 0.00242 0.01282 0.01644 0.02036 Eigenvalues --- 0.02060 0.02186 0.02237 0.02293 0.02557 Eigenvalues --- 0.02713 0.02858 0.03353 0.04296 0.05250 Eigenvalues --- 0.05506 0.05583 0.07741 0.09778 0.10454 Eigenvalues --- 0.11892 0.12581 0.14106 0.14309 0.15232 Eigenvalues --- 0.15669 0.15892 0.15980 0.16407 0.16947 Eigenvalues --- 0.20551 0.21315 0.22012 0.22447 0.22661 Eigenvalues --- 0.23122 0.27551 0.29798 0.31637 0.32998 Eigenvalues --- 0.33668 0.34492 0.34719 0.34787 0.35192 Eigenvalues --- 0.35230 0.35450 0.35576 0.35596 0.35648 Eigenvalues --- 0.36020 0.42485 0.42628 0.46158 0.47288 Eigenvalues --- 0.483411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.27047673D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93955 0.06045 Iteration 1 RMS(Cart)= 0.00134592 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83162 -0.00003 0.00002 -0.00016 -0.00014 2.83148 R2 2.63732 0.00000 0.00001 0.00001 0.00002 2.63733 R3 2.64254 -0.00000 -0.00001 0.00002 0.00001 2.64255 R4 2.90513 0.00003 0.00003 0.00008 0.00011 2.90524 R5 3.84023 0.00002 -0.00017 0.00038 0.00021 3.84044 R6 2.05422 -0.00002 0.00001 -0.00008 -0.00008 2.05414 R7 2.88936 0.00000 -0.00001 0.00001 0.00001 2.88936 R8 2.06744 -0.00000 0.00002 -0.00003 -0.00000 2.06744 R9 2.06079 -0.00002 0.00000 -0.00008 -0.00008 2.06071 R10 2.06353 0.00000 -0.00000 0.00001 0.00001 2.06353 R11 2.06512 0.00001 0.00001 0.00003 0.00004 2.06516 R12 2.06516 0.00000 -0.00001 0.00000 -0.00001 2.06515 R13 2.62891 0.00001 -0.00000 0.00001 0.00001 2.62892 R14 2.04943 0.00000 -0.00000 0.00000 0.00000 2.04943 R15 2.62615 -0.00001 -0.00000 -0.00002 -0.00002 2.62614 R16 2.04752 0.00000 0.00000 -0.00000 0.00000 2.04752 R17 2.63252 0.00001 0.00000 0.00002 0.00002 2.63255 R18 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R19 2.62279 -0.00001 0.00000 -0.00001 -0.00001 2.62278 R20 2.04766 -0.00000 -0.00000 -0.00000 -0.00001 2.04766 R21 2.04783 0.00000 0.00000 -0.00000 0.00000 2.04783 A1 2.08799 0.00002 0.00001 0.00007 0.00009 2.08808 A2 2.12382 -0.00001 -0.00002 -0.00001 -0.00003 2.12379 A3 2.07123 -0.00001 0.00000 -0.00006 -0.00006 2.07117 A4 2.03576 -0.00003 0.00001 -0.00003 -0.00001 2.03575 A5 1.92292 -0.00107 0.00025 -0.00018 0.00007 1.92300 A6 1.89823 0.00111 -0.00025 0.00027 0.00002 1.89825 A7 1.91419 -0.00009 0.00006 -0.00004 0.00002 1.91421 A8 1.91605 0.00012 -0.00011 0.00016 0.00004 1.91609 A9 1.75591 -0.00002 0.00003 -0.00020 -0.00017 1.75575 A10 1.96685 -0.00001 0.00008 -0.00007 0.00000 1.96685 A11 1.87716 -0.00002 -0.00012 0.00010 -0.00002 1.87714 A12 1.92930 0.00007 0.00007 0.00000 0.00007 1.92937 A13 1.89747 0.00121 -0.00026 0.00031 0.00005 1.89752 A14 1.93133 -0.00117 0.00021 -0.00043 -0.00022 1.93111 A15 1.85733 -0.00001 0.00000 0.00013 0.00013 1.85746 A16 1.93355 -0.00000 -0.00003 -0.00000 -0.00004 1.93352 A17 1.94352 -0.00002 0.00007 -0.00024 -0.00017 1.94335 A18 1.93695 0.00001 -0.00005 0.00017 0.00011 1.93706 A19 1.88072 0.00001 0.00000 0.00001 0.00001 1.88073 A20 1.88060 0.00000 0.00002 0.00004 0.00006 1.88066 A21 1.88609 0.00000 0.00000 0.00003 0.00003 1.88612 A22 2.10836 0.00001 0.00000 0.00005 0.00006 2.10841 A23 2.08530 -0.00000 0.00001 -0.00005 -0.00004 2.08526 A24 2.08953 -0.00001 -0.00001 -0.00001 -0.00001 2.08952 A25 2.09494 -0.00000 -0.00000 -0.00001 -0.00001 2.09493 A26 2.09078 0.00000 0.00000 -0.00001 -0.00001 2.09078 A27 2.09746 0.00000 0.00000 0.00002 0.00002 2.09748 A28 2.08840 -0.00001 -0.00000 -0.00003 -0.00003 2.08837 A29 2.09794 -0.00000 0.00000 0.00000 0.00001 2.09794 A30 2.09685 0.00001 -0.00000 0.00003 0.00002 2.09688 A31 2.09808 0.00001 0.00000 0.00003 0.00003 2.09812 A32 2.09462 0.00000 -0.00001 0.00001 -0.00000 2.09462 A33 2.09048 -0.00001 0.00001 -0.00004 -0.00003 2.09044 A34 2.10533 0.00000 -0.00000 0.00001 0.00001 2.10534 A35 2.09007 0.00000 -0.00002 0.00008 0.00007 2.09014 A36 2.08771 -0.00001 0.00002 -0.00009 -0.00007 2.08763 D1 2.30385 0.00073 0.00013 0.00191 0.00205 2.30589 D2 -1.78290 -0.00037 0.00045 0.00168 0.00213 -1.78077 D3 0.12622 -0.00035 0.00049 0.00149 0.00198 0.12819 D4 -0.81890 0.00073 0.00015 0.00172 0.00186 -0.81704 D5 1.37754 -0.00037 0.00046 0.00149 0.00194 1.37948 D6 -2.99653 -0.00035 0.00050 0.00130 0.00179 -2.99473 D7 -3.11429 -0.00000 0.00000 -0.00028 -0.00028 -3.11457 D8 0.02761 -0.00000 -0.00001 -0.00021 -0.00022 0.02739 D9 0.00903 -0.00000 -0.00001 -0.00009 -0.00010 0.00893 D10 -3.13226 -0.00000 -0.00002 -0.00002 -0.00004 -3.13230 D11 3.11734 0.00000 -0.00001 0.00019 0.00017 3.11751 D12 -0.03679 0.00000 0.00005 0.00030 0.00035 -0.03644 D13 -0.00558 0.00000 -0.00000 -0.00001 -0.00001 -0.00559 D14 3.12348 0.00000 0.00006 0.00010 0.00016 3.12364 D15 -2.40856 -0.00300 0.00000 0.00000 0.00000 -2.40856 D16 -0.31754 -0.00152 -0.00036 0.00040 0.00005 -0.31749 D17 1.70338 -0.00150 -0.00039 0.00062 0.00023 1.70362 D18 1.67382 -0.00142 -0.00041 0.00030 -0.00011 1.67372 D19 -2.51834 0.00006 -0.00077 0.00070 -0.00006 -2.51840 D20 -0.49742 0.00008 -0.00080 0.00092 0.00012 -0.49730 D21 -0.23999 -0.00141 -0.00042 0.00048 0.00006 -0.23993 D22 1.85103 0.00007 -0.00078 0.00088 0.00010 1.85113 D23 -2.41123 0.00008 -0.00081 0.00110 0.00029 -2.41095 D24 3.13137 0.00053 0.00002 0.00072 0.00074 3.13211 D25 -1.05896 0.00053 0.00005 0.00057 0.00061 -1.05835 D26 1.04299 0.00053 0.00006 0.00055 0.00061 1.04360 D27 1.05212 -0.00024 0.00030 0.00043 0.00073 1.05285 D28 -3.13821 -0.00024 0.00032 0.00028 0.00060 -3.13760 D29 -1.03626 -0.00025 0.00034 0.00027 0.00060 -1.03566 D30 -0.98169 -0.00028 0.00033 0.00034 0.00067 -0.98102 D31 1.11117 -0.00028 0.00035 0.00018 0.00054 1.11171 D32 -3.07007 -0.00028 0.00037 0.00017 0.00054 -3.06953 D33 -0.00662 0.00000 0.00000 0.00011 0.00011 -0.00651 D34 3.13685 0.00000 -0.00000 0.00009 0.00009 3.13695 D35 3.13467 0.00000 0.00001 0.00004 0.00005 3.13472 D36 -0.00504 0.00000 0.00001 0.00002 0.00003 -0.00501 D37 0.00061 -0.00000 0.00001 -0.00002 -0.00001 0.00060 D38 -3.13918 -0.00000 -0.00001 -0.00011 -0.00012 -3.13930 D39 3.14032 0.00000 0.00002 -0.00001 0.00001 3.14033 D40 0.00052 -0.00000 -0.00001 -0.00009 -0.00010 0.00042 D41 0.00280 -0.00000 -0.00002 -0.00008 -0.00010 0.00269 D42 -3.13645 -0.00000 -0.00006 -0.00009 -0.00014 -3.13659 D43 -3.14059 -0.00000 0.00000 0.00000 0.00001 -3.14058 D44 0.00335 -0.00000 -0.00003 -0.00000 -0.00003 0.00331 D45 -0.00027 0.00000 0.00002 0.00010 0.00011 -0.00015 D46 -3.12934 -0.00000 -0.00005 -0.00002 -0.00006 -3.12940 D47 3.13899 0.00000 0.00005 0.00010 0.00015 3.13914 D48 0.00991 -0.00000 -0.00001 -0.00001 -0.00002 0.00989 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004312 0.001800 NO RMS Displacement 0.001346 0.001200 NO Predicted change in Energy=-5.021100D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.188324 0.189446 -0.384817 2 6 0 0.620425 0.701671 0.955327 3 6 0 2.076145 0.422502 1.363375 4 6 0 2.207641 -0.001673 2.826446 5 1 0 3.250957 -0.200937 3.079814 6 1 0 1.843863 0.777585 3.500768 7 1 0 1.637196 -0.912949 3.022529 8 6 0 -1.009644 -0.517187 -0.500106 9 6 0 -1.418337 -1.031238 -1.726508 10 6 0 -0.634834 -0.837390 -2.857786 11 6 0 0.559478 -0.127548 -2.755691 12 6 0 0.967130 0.381015 -1.530338 13 1 0 1.892253 0.941462 -1.464200 14 1 0 1.172597 0.031024 -3.634937 15 1 0 -0.951487 -1.234679 -3.814707 16 1 0 -2.349366 -1.581024 -1.796478 17 1 0 -1.628133 -0.665933 0.378252 18 1 0 2.447300 -0.387336 0.728288 19 1 0 2.704556 1.289348 1.156424 20 35 0 0.238600 2.692405 1.101376 21 1 0 -0.055105 0.312464 1.712796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498357 0.000000 3 C 2.583478 1.537387 0.000000 4 C 3.798208 2.552457 1.528985 0.000000 5 H 4.640666 3.499691 2.171410 1.091974 0.000000 6 H 4.264327 2.825213 2.179103 1.092835 1.764829 7 H 3.863225 2.813209 2.174603 1.092831 1.764786 8 C 1.395617 2.502204 3.725275 4.656461 5.573918 9 C 2.423131 3.788373 4.885914 5.910763 6.752218 10 C 2.801349 4.299328 5.172518 6.410038 7.124573 11 C 2.420596 3.803022 4.423747 5.821730 6.426707 12 C 1.398377 2.530130 3.099227 4.546085 5.177647 13 H 2.152667 2.743932 2.880680 4.404387 4.878444 14 H 3.399585 4.671744 5.094387 6.543842 7.032870 15 H 3.884771 5.382712 6.222969 7.456898 8.140245 16 H 3.401061 4.647880 5.795165 6.680726 7.552912 17 H 2.147897 2.694322 3.984575 4.598702 5.596443 18 H 2.583535 2.138914 1.094042 2.146728 2.492044 19 H 3.149069 2.174719 1.090482 2.168556 2.493779 20 Br 2.911374 2.032275 2.932179 3.756468 4.621681 21 H 2.115271 1.087006 2.162506 2.541440 3.614189 6 7 8 9 10 6 H 0.000000 7 H 1.768991 0.000000 8 C 5.081922 4.423951 0.000000 9 C 6.421699 5.648330 1.391166 0.000000 10 C 7.013080 6.304437 2.408665 1.389691 0.000000 11 C 6.450751 5.930106 2.775180 2.405748 1.393083 12 C 5.122300 4.780369 2.403285 2.779100 2.411000 13 H 4.967908 4.861546 3.387940 3.862688 3.390069 14 H 7.205987 6.740089 3.858740 3.388723 2.150562 15 H 8.085751 7.317964 3.391867 2.149398 1.083423 16 H 7.155908 6.289819 2.146435 1.083501 2.149182 17 H 4.887597 4.208989 1.084513 2.146504 3.389393 18 H 3.067218 2.489193 3.671004 4.624261 4.749950 19 H 2.549244 3.077616 4.450049 5.540277 5.638122 20 Br 3.464172 4.318041 3.797938 4.960634 5.375621 21 H 2.649388 2.465951 2.548804 3.936084 4.748523 11 12 13 14 15 11 C 0.000000 12 C 1.387914 0.000000 13 H 2.141733 1.083664 0.000000 14 H 1.083575 2.143373 2.461484 0.000000 15 H 2.151806 3.392625 4.283379 2.479123 0.000000 16 H 3.390288 3.862586 4.946178 4.287522 2.479368 17 H 3.859676 3.387361 4.286195 4.943231 4.285118 18 H 3.971079 2.807607 2.623125 4.564825 5.736598 19 H 4.681196 3.326019 2.765597 5.185308 6.667046 20 Br 4.788743 3.577597 3.518885 5.512528 6.403606 21 H 4.531964 3.401115 3.779041 5.494062 5.809514 16 17 18 19 20 16 H 0.000000 17 H 2.467189 0.000000 18 H 5.550436 4.099914 0.000000 19 H 6.519263 4.816728 1.749499 0.000000 20 Br 5.775579 3.909736 3.808196 2.837700 0.000000 21 H 4.600428 2.283131 2.778670 2.979862 2.474716 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4323453 0.5621326 0.4801476 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 738.2893768567 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.02D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.000674 -0.000911 0.000347 Rot= 1.000000 -0.000143 -0.000007 -0.000248 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83327919 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000959365 0.002910075 -0.001412002 2 6 -0.001243133 -0.003006241 0.002367488 3 6 -0.000062933 -0.002974864 -0.001823654 4 6 0.000349619 0.003063542 0.000865543 5 1 -0.000001292 0.000000045 -0.000000992 6 1 -0.000001033 0.000002967 -0.000001317 7 1 -0.000001934 0.000000903 0.000001568 8 6 0.000001773 0.000000329 -0.000004736 9 6 -0.000001336 0.000002011 0.000004692 10 6 0.000003332 0.000000043 -0.000004044 11 6 -0.000001918 -0.000002366 -0.000001148 12 6 -0.000003090 -0.000002643 -0.000003693 13 1 0.000001969 0.000000030 -0.000000605 14 1 0.000001669 0.000000093 0.000001659 15 1 -0.000003743 -0.000000459 0.000002180 16 1 -0.000000987 0.000000571 0.000000439 17 1 -0.000001876 0.000000074 0.000000412 18 1 -0.000000452 0.000001933 0.000004706 19 1 0.000002169 -0.000000030 -0.000001566 20 35 0.000003842 0.000001735 0.000002842 21 1 -0.000000012 0.000002251 0.000002228 ------------------------------------------------------------------- Cartesian Forces: Max 0.003063542 RMS 0.000890933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002996138 RMS 0.000493888 Search for a local minimum. Step number 4 out of a maximum of 115 on scan point 38 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.35D-08 DEPred=-5.02D-08 R= 8.66D-01 Trust test= 8.66D-01 RLast= 5.25D-03 DXMaxT set to 8.28D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00189 0.00252 0.01294 0.01641 0.02036 Eigenvalues --- 0.02059 0.02186 0.02238 0.02297 0.02558 Eigenvalues --- 0.02714 0.02858 0.03353 0.04287 0.05196 Eigenvalues --- 0.05465 0.05512 0.07708 0.09677 0.10541 Eigenvalues --- 0.11850 0.12589 0.14077 0.14334 0.15141 Eigenvalues --- 0.15653 0.15893 0.15927 0.16260 0.16919 Eigenvalues --- 0.20427 0.21151 0.21848 0.22114 0.22598 Eigenvalues --- 0.22765 0.27821 0.29698 0.31657 0.32862 Eigenvalues --- 0.33709 0.34508 0.34724 0.34747 0.35149 Eigenvalues --- 0.35264 0.35452 0.35576 0.35596 0.35652 Eigenvalues --- 0.35988 0.42484 0.42648 0.46145 0.47292 Eigenvalues --- 0.483851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.78244826D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.72225 0.27335 0.00440 Iteration 1 RMS(Cart)= 0.00039470 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83148 -0.00000 0.00004 -0.00005 -0.00001 2.83148 R2 2.63733 0.00000 -0.00000 -0.00000 -0.00001 2.63733 R3 2.64255 0.00000 -0.00000 0.00001 0.00001 2.64256 R4 2.90524 -0.00000 -0.00003 0.00004 0.00001 2.90525 R5 3.84044 0.00000 -0.00007 0.00004 -0.00003 3.84041 R6 2.05414 0.00000 0.00002 -0.00002 0.00000 2.05414 R7 2.88936 0.00001 -0.00000 0.00003 0.00002 2.88939 R8 2.06744 -0.00000 0.00000 -0.00001 -0.00001 2.06743 R9 2.06071 0.00000 0.00002 -0.00002 0.00000 2.06071 R10 2.06353 -0.00000 -0.00000 -0.00000 -0.00000 2.06353 R11 2.06516 0.00000 -0.00001 0.00002 0.00001 2.06517 R12 2.06515 0.00000 0.00000 -0.00000 0.00000 2.06515 R13 2.62892 -0.00000 -0.00000 0.00001 0.00000 2.62893 R14 2.04943 0.00000 -0.00000 0.00000 0.00000 2.04944 R15 2.62614 0.00000 0.00000 -0.00001 -0.00000 2.62614 R16 2.04752 0.00000 -0.00000 0.00000 0.00000 2.04752 R17 2.63255 -0.00000 -0.00001 0.00001 0.00000 2.63255 R18 2.04737 -0.00000 -0.00000 0.00000 -0.00000 2.04737 R19 2.62278 -0.00000 0.00000 -0.00001 -0.00001 2.62277 R20 2.04766 -0.00000 0.00000 -0.00000 -0.00000 2.04766 R21 2.04783 0.00000 0.00000 0.00001 0.00001 2.04783 A1 2.08808 0.00000 -0.00002 0.00004 0.00002 2.08810 A2 2.12379 -0.00000 0.00001 -0.00002 -0.00001 2.12378 A3 2.07117 -0.00000 0.00002 -0.00003 -0.00001 2.07116 A4 2.03575 0.00001 0.00000 -0.00006 -0.00005 2.03569 A5 1.92300 -0.00109 -0.00000 0.00008 0.00008 1.92308 A6 1.89825 0.00110 -0.00002 0.00004 0.00001 1.89827 A7 1.91421 -0.00010 -0.00000 -0.00001 -0.00001 1.91420 A8 1.91609 0.00010 -0.00002 0.00000 -0.00002 1.91607 A9 1.75575 -0.00001 0.00005 -0.00005 -0.00000 1.75574 A10 1.96685 -0.00003 0.00000 -0.00003 -0.00003 1.96683 A11 1.87714 -0.00001 -0.00000 0.00001 0.00001 1.87714 A12 1.92937 0.00007 -0.00002 0.00003 0.00002 1.92939 A13 1.89752 0.00121 -0.00003 0.00003 -0.00000 1.89751 A14 1.93111 -0.00115 0.00008 -0.00006 0.00001 1.93112 A15 1.85746 -0.00002 -0.00004 0.00003 -0.00000 1.85746 A16 1.93352 -0.00000 0.00001 -0.00000 0.00001 1.93352 A17 1.94335 -0.00000 0.00005 -0.00008 -0.00003 1.94331 A18 1.93706 0.00000 -0.00004 0.00004 0.00001 1.93707 A19 1.88073 0.00000 -0.00000 0.00001 0.00001 1.88074 A20 1.88066 0.00000 -0.00002 0.00003 0.00001 1.88068 A21 1.88612 0.00000 -0.00001 0.00000 -0.00000 1.88612 A22 2.10841 0.00000 -0.00002 0.00002 0.00000 2.10841 A23 2.08526 0.00000 0.00001 0.00000 0.00001 2.08527 A24 2.08952 -0.00000 0.00000 -0.00002 -0.00001 2.08950 A25 2.09493 0.00000 0.00000 0.00000 0.00001 2.09494 A26 2.09078 -0.00000 0.00000 -0.00000 0.00000 2.09078 A27 2.09748 -0.00000 -0.00001 -0.00000 -0.00001 2.09747 A28 2.08837 -0.00000 0.00001 -0.00001 -0.00001 2.08836 A29 2.09794 -0.00000 -0.00000 -0.00002 -0.00002 2.09792 A30 2.09688 0.00000 -0.00001 0.00004 0.00003 2.09691 A31 2.09812 -0.00000 -0.00001 0.00001 -0.00000 2.09811 A32 2.09462 0.00000 -0.00000 0.00002 0.00002 2.09464 A33 2.09044 -0.00000 0.00001 -0.00003 -0.00002 2.09043 A34 2.10534 0.00000 -0.00000 0.00001 0.00001 2.10536 A35 2.09014 -0.00000 -0.00002 0.00000 -0.00002 2.09012 A36 2.08763 -0.00000 0.00002 -0.00002 0.00000 2.08764 D1 2.30589 0.00072 -0.00056 -0.00008 -0.00064 2.30525 D2 -1.78077 -0.00037 -0.00056 -0.00007 -0.00063 -1.78140 D3 0.12819 -0.00035 -0.00051 -0.00007 -0.00059 0.12761 D4 -0.81704 0.00072 -0.00051 -0.00010 -0.00061 -0.81765 D5 1.37948 -0.00037 -0.00051 -0.00009 -0.00059 1.37889 D6 -2.99473 -0.00035 -0.00046 -0.00009 -0.00055 -2.99529 D7 -3.11457 -0.00000 0.00008 -0.00004 0.00004 -3.11453 D8 0.02739 -0.00000 0.00006 -0.00003 0.00003 0.02742 D9 0.00893 -0.00000 0.00003 -0.00002 0.00001 0.00893 D10 -3.13230 -0.00000 0.00001 -0.00002 -0.00001 -3.13231 D11 3.11751 0.00000 -0.00005 0.00002 -0.00003 3.11748 D12 -0.03644 0.00000 -0.00009 0.00003 -0.00006 -0.03650 D13 -0.00559 0.00000 0.00000 -0.00000 -0.00000 -0.00560 D14 3.12364 -0.00000 -0.00004 0.00001 -0.00003 3.12361 D15 -2.40856 -0.00300 -0.00000 0.00000 0.00000 -2.40856 D16 -0.31749 -0.00152 -0.00004 0.00002 -0.00002 -0.31751 D17 1.70362 -0.00151 -0.00009 0.00008 -0.00001 1.70361 D18 1.67372 -0.00141 0.00000 -0.00006 -0.00006 1.67365 D19 -2.51840 0.00006 -0.00004 -0.00004 -0.00008 -2.51848 D20 -0.49730 0.00007 -0.00009 0.00002 -0.00007 -0.49737 D21 -0.23993 -0.00140 -0.00005 0.00000 -0.00004 -0.23998 D22 1.85113 0.00007 -0.00009 0.00002 -0.00006 1.85107 D23 -2.41095 0.00008 -0.00014 0.00009 -0.00005 -2.41100 D24 3.13211 0.00053 -0.00020 0.00018 -0.00002 3.13209 D25 -1.05835 0.00053 -0.00017 0.00014 -0.00003 -1.05838 D26 1.04360 0.00053 -0.00017 0.00012 -0.00005 1.04355 D27 1.05285 -0.00024 -0.00018 0.00017 -0.00001 1.05284 D28 -3.13760 -0.00024 -0.00014 0.00013 -0.00001 -3.13762 D29 -1.03566 -0.00025 -0.00014 0.00011 -0.00004 -1.03569 D30 -0.98102 -0.00028 -0.00016 0.00015 -0.00001 -0.98103 D31 1.11171 -0.00028 -0.00012 0.00011 -0.00002 1.11169 D32 -3.06953 -0.00029 -0.00012 0.00008 -0.00004 -3.06957 D33 -0.00651 -0.00000 -0.00003 0.00002 -0.00001 -0.00651 D34 3.13695 -0.00000 -0.00003 0.00003 -0.00000 3.13695 D35 3.13472 0.00000 -0.00001 0.00002 0.00000 3.13473 D36 -0.00501 0.00000 -0.00001 0.00002 0.00001 -0.00500 D37 0.00060 0.00000 0.00000 0.00000 0.00000 0.00061 D38 -3.13930 0.00000 0.00003 -0.00001 0.00002 -3.13928 D39 3.14033 0.00000 -0.00000 -0.00000 -0.00000 3.14033 D40 0.00042 0.00000 0.00003 -0.00001 0.00001 0.00044 D41 0.00269 -0.00000 0.00003 -0.00003 0.00000 0.00269 D42 -3.13659 0.00000 0.00004 -0.00002 0.00001 -3.13658 D43 -3.14058 -0.00000 -0.00000 -0.00001 -0.00002 -3.14060 D44 0.00331 -0.00000 0.00001 -0.00001 -0.00000 0.00331 D45 -0.00015 -0.00000 -0.00003 0.00003 -0.00000 -0.00015 D46 -3.12940 0.00000 0.00001 0.00001 0.00002 -3.12938 D47 3.13914 -0.00000 -0.00004 0.00002 -0.00001 3.13913 D48 0.00989 0.00000 0.00001 0.00001 0.00001 0.00990 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001341 0.001800 YES RMS Displacement 0.000395 0.001200 YES Predicted change in Energy=-3.498810D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4984 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3956 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3984 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5374 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0323 -DE/DX = 0.0 ! ! R6 R(2,21) 1.087 -DE/DX = 0.0 ! ! R7 R(3,4) 1.529 -DE/DX = 0.0 ! ! R8 R(3,18) 1.094 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0905 -DE/DX = 0.0 ! ! R10 R(4,5) 1.092 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0928 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3912 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3897 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3931 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3879 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0837 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.638 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.6842 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.6694 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.6397 -DE/DX = 0.0 ! ! A5 A(1,2,20) 110.1796 -DE/DX = -0.0011 ! ! A6 A(1,2,21) 108.762 -DE/DX = 0.0011 ! ! A7 A(3,2,20) 109.676 -DE/DX = -0.0001 ! ! A8 A(3,2,21) 109.7841 -DE/DX = 0.0001 ! ! A9 A(20,2,21) 100.5968 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.6924 -DE/DX = 0.0 ! ! A11 A(2,3,18) 107.552 -DE/DX = 0.0 ! ! A12 A(2,3,19) 110.5448 -DE/DX = 0.0001 ! ! A13 A(4,3,18) 108.7197 -DE/DX = 0.0012 ! ! A14 A(4,3,19) 110.6444 -DE/DX = -0.0012 ! ! A15 A(18,3,19) 106.4246 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.7823 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.3455 -DE/DX = 0.0 ! ! A18 A(3,4,7) 110.9856 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.7577 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.7542 -DE/DX = 0.0 ! ! A21 A(6,4,7) 108.0669 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.8031 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.4765 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.7205 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.0306 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7926 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.1767 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.6545 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2032 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1422 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.2133 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0129 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.7736 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6274 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.7562 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.6127 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 132.1178 -DE/DX = 0.0007 ! ! D2 D(8,1,2,20) -102.0308 -DE/DX = -0.0004 ! ! D3 D(8,1,2,21) 7.345 -DE/DX = -0.0004 ! ! D4 D(12,1,2,3) -46.8129 -DE/DX = 0.0007 ! ! D5 D(12,1,2,20) 79.0386 -DE/DX = -0.0004 ! ! D6 D(12,1,2,21) -171.5856 -DE/DX = -0.0004 ! ! D7 D(2,1,8,9) -178.4515 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.5693 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.5114 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.4678 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 178.6201 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -2.0878 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.3206 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 178.9715 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -138.0002 -DE/DX = -0.003 ! ! D16 D(1,2,3,18) -18.1909 -DE/DX = -0.0015 ! ! D17 D(1,2,3,19) 97.61 -DE/DX = -0.0015 ! ! D18 D(20,2,3,4) 95.8968 -DE/DX = -0.0014 ! ! D19 D(20,2,3,18) -144.2938 -DE/DX = 0.0001 ! ! D20 D(20,2,3,19) -28.493 -DE/DX = 0.0001 ! ! D21 D(21,2,3,4) -13.7472 -DE/DX = -0.0014 ! ! D22 D(21,2,3,18) 106.0621 -DE/DX = 0.0001 ! ! D23 D(21,2,3,19) -138.1371 -DE/DX = 0.0001 ! ! D24 D(2,3,4,5) 179.4565 -DE/DX = 0.0005 ! ! D25 D(2,3,4,6) -60.6389 -DE/DX = 0.0005 ! ! D26 D(2,3,4,7) 59.7936 -DE/DX = 0.0005 ! ! D27 D(18,3,4,5) 60.3241 -DE/DX = -0.0002 ! ! D28 D(18,3,4,6) -179.7714 -DE/DX = -0.0002 ! ! D29 D(18,3,4,7) -59.3388 -DE/DX = -0.0002 ! ! D30 D(19,3,4,5) -56.2084 -DE/DX = -0.0003 ! ! D31 D(19,3,4,6) 63.6962 -DE/DX = -0.0003 ! ! D32 D(19,3,4,7) -175.8713 -DE/DX = -0.0003 ! ! D33 D(1,8,9,10) -0.3728 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.7338 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.6064 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.287 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 0.0346 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.8688 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.9276 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) 0.0242 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.1543 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.7136 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) -179.9422 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.1898 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) -0.0086 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -179.3017 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.8596 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.5666 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01749333 RMS(Int)= 0.00823777 Iteration 2 RMS(Cart)= 0.00022153 RMS(Int)= 0.00823681 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00823681 Iteration 1 RMS(Cart)= 0.01139896 RMS(Int)= 0.00535135 Iteration 2 RMS(Cart)= 0.00742178 RMS(Int)= 0.00592925 Iteration 3 RMS(Cart)= 0.00482909 RMS(Int)= 0.00681005 Iteration 4 RMS(Cart)= 0.00314092 RMS(Int)= 0.00752444 Iteration 5 RMS(Cart)= 0.00204244 RMS(Int)= 0.00803228 Iteration 6 RMS(Cart)= 0.00132795 RMS(Int)= 0.00837724 Iteration 7 RMS(Cart)= 0.00086332 RMS(Int)= 0.00860695 Iteration 8 RMS(Cart)= 0.00056123 RMS(Int)= 0.00875838 Iteration 9 RMS(Cart)= 0.00036483 RMS(Int)= 0.00885766 Iteration 10 RMS(Cart)= 0.00023716 RMS(Int)= 0.00892253 Iteration 11 RMS(Cart)= 0.00015416 RMS(Int)= 0.00896485 Iteration 12 RMS(Cart)= 0.00010021 RMS(Int)= 0.00899241 Iteration 13 RMS(Cart)= 0.00006514 RMS(Int)= 0.00901035 Iteration 14 RMS(Cart)= 0.00004234 RMS(Int)= 0.00902203 Iteration 15 RMS(Cart)= 0.00002752 RMS(Int)= 0.00902962 Iteration 16 RMS(Cart)= 0.00001789 RMS(Int)= 0.00903456 Iteration 17 RMS(Cart)= 0.00001163 RMS(Int)= 0.00903777 Iteration 18 RMS(Cart)= 0.00000756 RMS(Int)= 0.00903985 Iteration 19 RMS(Cart)= 0.00000491 RMS(Int)= 0.00904121 Iteration 20 RMS(Cart)= 0.00000319 RMS(Int)= 0.00904209 Iteration 21 RMS(Cart)= 0.00000208 RMS(Int)= 0.00904266 Iteration 22 RMS(Cart)= 0.00000135 RMS(Int)= 0.00904304 Iteration 23 RMS(Cart)= 0.00000088 RMS(Int)= 0.00904328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197244 0.218726 -0.386640 2 6 0 0.629392 0.763248 0.940732 3 6 0 2.078627 0.473966 1.364576 4 6 0 2.180623 -0.050376 2.797598 5 1 0 3.218161 -0.271898 3.056241 6 1 0 1.807117 0.682798 3.517064 7 1 0 1.602975 -0.970232 2.919946 8 6 0 -0.995208 -0.500036 -0.482689 9 6 0 -1.403526 -1.043771 -1.696390 10 6 0 -0.625245 -0.867956 -2.834215 11 6 0 0.563486 -0.146294 -2.751417 12 6 0 0.970804 0.391915 -1.538645 13 1 0 1.891464 0.961257 -1.487678 14 1 0 1.172495 -0.001678 -3.635922 15 1 0 -0.941673 -1.288383 -3.781303 16 1 0 -2.330203 -1.602562 -1.751399 17 1 0 -1.609671 -0.634881 0.400739 18 1 0 2.459127 -0.322538 0.718236 19 1 0 2.708689 1.345693 1.184758 20 35 0 0.239474 2.749176 1.125889 21 1 0 -0.054592 0.354852 1.680347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498389 0.000000 3 C 2.582925 1.537404 0.000000 4 C 3.761061 2.552696 1.529344 0.000000 5 H 4.606525 3.499805 2.171769 1.091994 0.000000 6 H 4.248053 2.833901 2.179572 1.093015 1.764892 7 H 3.784601 2.805371 2.175115 1.093060 1.764957 8 C 1.395631 2.502267 3.716117 4.587852 5.507136 9 C 2.423182 3.788468 4.878363 5.833429 6.674075 10 C 2.801426 4.299437 5.171220 6.344970 7.058648 11 C 2.420649 3.803100 4.429646 5.780649 6.386859 12 C 1.398394 2.530170 3.108488 4.523527 5.157930 13 H 2.152678 2.743940 2.899626 4.412551 4.891625 14 H 3.399637 4.671812 5.104144 6.512210 7.003057 15 H 3.884874 5.382847 6.221587 7.386700 8.067804 16 H 3.401124 4.647992 5.784379 6.591677 7.461126 17 H 2.147918 2.694394 3.970146 4.522490 5.521902 18 H 2.574845 2.139244 1.094053 2.115510 2.458651 19 H 3.169653 2.173078 1.090514 2.197525 2.525591 20 Br 2.948339 2.032296 2.935308 3.794754 4.661085 21 H 2.086716 1.087038 2.159750 2.531530 3.605108 6 7 8 9 10 6 H 0.000000 7 H 1.769387 0.000000 8 C 5.024952 4.306920 0.000000 9 C 6.361554 5.509538 1.391201 0.000000 10 C 6.975669 6.171368 2.408715 1.389704 0.000000 11 C 6.444211 5.824411 2.775209 2.405760 1.393102 12 C 5.132663 4.704691 2.403294 2.779122 2.411047 13 H 5.013192 4.820894 3.387958 3.862727 3.390134 14 H 7.213630 6.640994 3.858779 3.388750 2.150591 15 H 8.044100 7.175178 3.391932 2.149419 1.083449 16 H 7.077922 6.139315 2.146485 1.083514 2.149190 17 H 4.808555 4.096334 1.084524 2.146541 3.389445 18 H 3.044545 2.449495 3.661441 4.612015 4.736110 19 H 2.586873 3.097900 4.461608 5.560653 5.671640 20 Br 3.527767 4.348766 3.830058 5.005114 5.432661 21 H 2.635723 2.457636 2.508848 3.895911 4.711918 11 12 13 14 15 11 C 0.000000 12 C 1.387945 0.000000 13 H 2.141782 1.083681 0.000000 14 H 1.083585 2.143400 2.461527 0.000000 15 H 2.151868 3.392710 4.283487 2.479204 0.000000 16 H 3.390308 3.862622 4.946230 4.287557 2.479361 17 H 3.859716 3.387384 4.286225 4.943281 4.285178 18 H 3.957652 2.796258 2.614656 4.551600 5.722250 19 H 4.724552 3.368510 2.820915 5.235863 6.702630 20 Br 4.849972 3.631978 3.571619 5.577865 6.463554 21 H 4.502632 3.378568 3.767127 5.467684 5.772066 16 17 18 19 20 16 H 0.000000 17 H 2.467239 0.000000 18 H 5.538523 4.093101 0.000000 19 H 6.534803 4.815142 1.750119 0.000000 20 Br 5.815467 3.923904 3.811622 2.840818 0.000000 21 H 4.559249 2.243934 2.775481 2.977095 2.475215 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4208563 0.5567169 0.4751256 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 736.1341873816 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.08D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.003684 0.041692 0.022609 Rot= 0.999999 0.001356 -0.000128 0.000175 Ang= 0.16 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83179254 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002006238 0.006600855 -0.003721095 2 6 -0.004193162 -0.007761086 0.005347363 3 6 -0.000162555 -0.007911424 -0.004468495 4 6 0.000704528 0.007299889 0.002850495 5 1 0.000038710 0.000033245 -0.000025160 6 1 0.000048196 -0.000311115 0.000601033 7 1 0.000040860 0.000381757 -0.000643461 8 6 -0.000038643 0.000149978 -0.000081381 9 6 0.000055608 -0.000098573 0.000082691 10 6 0.000054846 0.000046268 0.000039079 11 6 0.000165864 -0.000032867 -0.000122011 12 6 -0.000397664 0.000064885 -0.000380836 13 1 0.000031280 0.000007051 0.000047680 14 1 -0.000014975 -0.000022687 -0.000028413 15 1 -0.000002373 0.000011252 0.000016762 16 1 0.000018094 -0.000002399 0.000016678 17 1 -0.000055566 0.000035271 -0.000003128 18 1 -0.000030819 0.001770430 -0.002872272 19 1 0.000630878 -0.000419675 0.003112404 20 35 0.000234166 -0.001752613 -0.002156427 21 1 0.000866488 0.001911559 0.002388495 ------------------------------------------------------------------- Cartesian Forces: Max 0.007911424 RMS 0.002368191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006930604 RMS 0.001340708 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 39 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00189 0.00251 0.01297 0.01641 0.02036 Eigenvalues --- 0.02059 0.02186 0.02238 0.02298 0.02558 Eigenvalues --- 0.02714 0.02858 0.03346 0.04314 0.05184 Eigenvalues --- 0.05451 0.05502 0.07710 0.09660 0.10519 Eigenvalues --- 0.11878 0.12590 0.14065 0.14325 0.15137 Eigenvalues --- 0.15656 0.15893 0.15930 0.16275 0.16925 Eigenvalues --- 0.20349 0.21151 0.21840 0.22136 0.22577 Eigenvalues --- 0.22766 0.27821 0.29678 0.31658 0.32881 Eigenvalues --- 0.33715 0.34510 0.34728 0.34752 0.35159 Eigenvalues --- 0.35263 0.35453 0.35576 0.35596 0.35652 Eigenvalues --- 0.35994 0.42485 0.42654 0.46145 0.47293 Eigenvalues --- 0.483841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.21867141D-03 EMin= 1.88976805D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02603267 RMS(Int)= 0.00064366 Iteration 2 RMS(Cart)= 0.00064653 RMS(Int)= 0.00015394 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00015394 Iteration 1 RMS(Cart)= 0.00001241 RMS(Int)= 0.00000581 Iteration 2 RMS(Cart)= 0.00000806 RMS(Int)= 0.00000644 Iteration 3 RMS(Cart)= 0.00000523 RMS(Int)= 0.00000739 Iteration 4 RMS(Cart)= 0.00000340 RMS(Int)= 0.00000817 Iteration 5 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000872 Iteration 6 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000909 Iteration 7 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83155 0.00068 0.00000 0.00004 0.00004 2.83158 R2 2.63736 -0.00005 0.00000 0.00006 0.00007 2.63743 R3 2.64258 0.00023 0.00000 0.00015 0.00015 2.64273 R4 2.90527 0.00064 0.00000 0.00560 0.00560 2.91087 R5 3.84048 -0.00195 0.00000 0.00013 0.00013 3.84062 R6 2.05420 0.00036 0.00000 -0.00051 -0.00051 2.05370 R7 2.89004 0.00012 0.00000 0.00030 0.00030 2.89034 R8 2.06746 0.00040 0.00000 -0.00120 -0.00120 2.06626 R9 2.06077 -0.00048 0.00000 -0.00108 -0.00108 2.05969 R10 2.06357 0.00002 0.00000 0.00003 0.00003 2.06360 R11 2.06550 0.00017 0.00000 0.00006 0.00006 2.06556 R12 2.06558 -0.00041 0.00000 -0.00045 -0.00045 2.06513 R13 2.62899 -0.00005 0.00000 0.00001 0.00001 2.62900 R14 2.04945 0.00002 0.00000 0.00000 0.00000 2.04945 R15 2.62616 0.00004 0.00000 -0.00012 -0.00012 2.62604 R16 2.04754 -0.00002 0.00000 -0.00001 -0.00001 2.04753 R17 2.63258 -0.00006 0.00000 0.00011 0.00011 2.63269 R18 2.04742 -0.00002 0.00000 -0.00006 -0.00006 2.04736 R19 2.62284 -0.00000 0.00000 -0.00024 -0.00024 2.62260 R20 2.04768 0.00001 0.00000 -0.00003 -0.00003 2.04765 R21 2.04786 0.00003 0.00000 0.00012 0.00012 2.04798 A1 2.08811 -0.00015 0.00000 0.00022 0.00022 2.08832 A2 2.12379 0.00031 0.00000 0.00025 0.00025 2.12404 A3 2.07115 -0.00016 0.00000 -0.00044 -0.00044 2.07070 A4 2.03500 0.00084 0.00000 0.00226 0.00185 2.03685 A5 1.96112 -0.00464 0.00000 -0.03834 -0.03829 1.92283 A6 1.85953 0.00391 0.00000 0.03668 0.03659 1.89612 A7 1.91730 0.00113 0.00000 0.00057 0.00020 1.91750 A8 1.91226 -0.00132 0.00000 0.00378 0.00335 1.91561 A9 1.75627 0.00015 0.00000 -0.00308 -0.00268 1.75359 A10 1.96677 -0.00001 0.00000 -0.00398 -0.00440 1.96237 A11 1.87755 -0.00144 0.00000 0.00513 0.00482 1.88236 A12 1.92704 0.00188 0.00000 0.00475 0.00414 1.93118 A13 1.85539 0.00432 0.00000 0.04045 0.04053 1.89592 A14 1.97147 -0.00429 0.00000 -0.04160 -0.04153 1.92994 A15 1.85836 -0.00027 0.00000 -0.00073 -0.00028 1.85808 A16 1.93355 -0.00007 0.00000 0.00004 0.00004 1.93360 A17 1.94337 0.00116 0.00000 -0.00090 -0.00090 1.94247 A18 1.93709 -0.00110 0.00000 0.00095 0.00095 1.93805 A19 1.88058 -0.00035 0.00000 0.00012 0.00012 1.88069 A20 1.88062 0.00039 0.00000 0.00010 0.00010 1.88072 A21 1.88622 -0.00003 0.00000 -0.00032 -0.00032 1.88591 A22 2.10842 0.00003 0.00000 0.00024 0.00024 2.10866 A23 2.08526 0.00001 0.00000 0.00003 0.00003 2.08529 A24 2.08951 -0.00003 0.00000 -0.00027 -0.00027 2.08924 A25 2.09494 0.00006 0.00000 0.00004 0.00004 2.09498 A26 2.09079 -0.00004 0.00000 0.00000 0.00000 2.09079 A27 2.09746 -0.00002 0.00000 -0.00004 -0.00004 2.09742 A28 2.08834 0.00005 0.00000 -0.00014 -0.00014 2.08820 A29 2.09792 -0.00003 0.00000 -0.00019 -0.00019 2.09773 A30 2.09692 -0.00002 0.00000 0.00034 0.00034 2.09726 A31 2.09812 -0.00014 0.00000 0.00002 0.00002 2.09815 A32 2.09463 0.00003 0.00000 0.00024 0.00024 2.09487 A33 2.09043 0.00011 0.00000 -0.00026 -0.00026 2.09017 A34 2.10536 0.00017 0.00000 0.00029 0.00029 2.10565 A35 2.09011 -0.00013 0.00000 -0.00026 -0.00026 2.08985 A36 2.08765 -0.00004 0.00000 -0.00003 -0.00003 2.08761 D1 2.27992 0.00129 0.00000 0.01762 0.01761 2.29752 D2 -1.76793 -0.00076 0.00000 -0.01623 -0.01589 -1.78382 D3 0.13941 -0.00061 0.00000 -0.01763 -0.01796 0.12145 D4 -0.84298 0.00127 0.00000 0.01579 0.01577 -0.82721 D5 1.39236 -0.00078 0.00000 -0.01807 -0.01772 1.37463 D6 -2.98348 -0.00063 0.00000 -0.01946 -0.01980 -3.00328 D7 -3.11453 0.00008 0.00000 -0.00173 -0.00173 -3.11626 D8 0.02742 0.00003 0.00000 -0.00183 -0.00183 0.02559 D9 0.00893 0.00011 0.00000 0.00006 0.00006 0.00899 D10 -3.13231 0.00006 0.00000 -0.00004 -0.00004 -3.13235 D11 3.11748 -0.00007 0.00000 0.00228 0.00228 3.11976 D12 -0.03650 -0.00000 0.00000 0.00182 0.00182 -0.03468 D13 -0.00560 -0.00010 0.00000 0.00046 0.00046 -0.00514 D14 3.12361 -0.00003 0.00000 -0.00001 -0.00001 3.12361 D15 -2.30384 -0.00693 0.00000 0.00000 -0.00000 -2.30384 D16 -0.26445 -0.00256 0.00000 0.05045 0.05044 -0.21401 D17 1.75672 -0.00270 0.00000 0.05501 0.05509 1.81180 D18 1.72288 -0.00213 0.00000 0.05195 0.05198 1.77486 D19 -2.52092 0.00224 0.00000 0.10240 0.10241 -2.41850 D20 -0.49975 0.00210 0.00000 0.10696 0.10706 -0.39269 D21 -0.19100 -0.00220 0.00000 0.05336 0.05333 -0.13768 D22 1.84838 0.00217 0.00000 0.10380 0.10377 1.95215 D23 -2.41363 0.00203 0.00000 0.10836 0.10841 -2.30522 D24 3.11358 0.00046 0.00000 0.01798 0.01787 3.13144 D25 -1.07703 0.00074 0.00000 0.01756 0.01745 -1.05958 D26 1.02508 0.00075 0.00000 0.01720 0.01709 1.04216 D27 1.06107 -0.00048 0.00000 -0.01134 -0.01155 1.04951 D28 -3.12954 -0.00019 0.00000 -0.01176 -0.01197 -3.14151 D29 -1.02743 -0.00019 0.00000 -0.01212 -0.01234 -1.03977 D30 -0.97071 -0.00052 0.00000 -0.01313 -0.01280 -0.98351 D31 1.12187 -0.00024 0.00000 -0.01355 -0.01322 1.10865 D32 -3.05921 -0.00024 0.00000 -0.01391 -0.01358 -3.07279 D33 -0.00651 -0.00006 0.00000 -0.00048 -0.00048 -0.00699 D34 3.13695 -0.00005 0.00000 -0.00029 -0.00029 3.13665 D35 3.13473 -0.00001 0.00000 -0.00038 -0.00038 3.13435 D36 -0.00500 0.00000 0.00000 -0.00019 -0.00019 -0.00519 D37 0.00061 -0.00000 0.00000 0.00038 0.00038 0.00099 D38 -3.13928 0.00001 0.00000 0.00032 0.00032 -3.13897 D39 3.14033 -0.00002 0.00000 0.00020 0.00020 3.14052 D40 0.00044 -0.00000 0.00000 0.00013 0.00013 0.00057 D41 0.00269 0.00001 0.00000 0.00013 0.00013 0.00282 D42 -3.13658 0.00001 0.00000 0.00012 0.00012 -3.13646 D43 -3.14060 -0.00000 0.00000 0.00019 0.00019 -3.14041 D44 0.00331 -0.00000 0.00000 0.00019 0.00019 0.00349 D45 -0.00015 0.00004 0.00000 -0.00055 -0.00055 -0.00071 D46 -3.12938 -0.00003 0.00000 -0.00009 -0.00009 -3.12947 D47 3.13913 0.00004 0.00000 -0.00055 -0.00055 3.13858 D48 0.00990 -0.00003 0.00000 -0.00008 -0.00008 0.00982 Item Value Threshold Converged? Maximum Force 0.002142 0.000450 NO RMS Force 0.000704 0.000300 NO Maximum Displacement 0.141880 0.001800 NO RMS Displacement 0.025942 0.001200 NO Predicted change in Energy=-6.488030D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194415 0.209434 -0.382444 2 6 0 0.626336 0.749250 0.946945 3 6 0 2.082097 0.471558 1.366920 4 6 0 2.185678 -0.060049 2.797321 5 1 0 3.226355 -0.257054 3.063143 6 1 0 1.788004 0.659228 3.517909 7 1 0 1.630315 -0.994486 2.909818 8 6 0 -1.002266 -0.501689 -0.483151 9 6 0 -1.411693 -1.039287 -1.699218 10 6 0 -0.630569 -0.864489 -2.835175 11 6 0 0.562433 -0.150323 -2.747915 12 6 0 0.970994 0.381145 -1.532734 13 1 0 1.895114 0.944658 -1.478318 14 1 0 1.173937 -0.006209 -3.630759 15 1 0 -0.948177 -1.279966 -3.784013 16 1 0 -2.341572 -1.592377 -1.757538 17 1 0 -1.619345 -0.635557 0.398601 18 1 0 2.490315 -0.279248 0.684858 19 1 0 2.694386 1.364986 1.244995 20 35 0 0.245956 2.743000 1.050810 21 1 0 -0.053153 0.378500 1.709773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498410 0.000000 3 C 2.586954 1.540368 0.000000 4 C 3.761470 2.551550 1.529504 0.000000 5 H 4.613279 3.500149 2.171952 1.092008 0.000000 6 H 4.237286 2.822664 2.179097 1.093047 1.765004 7 H 3.788168 2.810954 2.175759 1.092820 1.764840 8 C 1.395665 2.502472 3.726026 4.595599 5.524245 9 C 2.423382 3.788747 4.887783 5.841134 6.693539 10 C 2.801749 4.299813 5.176986 6.348494 7.073542 11 C 2.420809 3.803328 4.430348 5.778644 6.393456 12 C 1.398474 2.530434 3.106561 4.518793 5.159074 13 H 2.152644 2.744063 2.890358 4.401699 4.882744 14 H 3.399635 4.671825 5.101942 6.507437 7.005974 15 H 3.885164 5.383193 6.227561 7.390751 8.084344 16 H 3.401270 4.648218 5.795768 6.602331 7.484910 17 H 2.147967 2.694708 3.982966 4.534674 5.542910 18 H 2.578585 2.144974 1.093417 2.145543 2.489677 19 H 3.199018 2.178255 1.089943 2.167770 2.493926 20 Br 2.911328 2.032367 2.937820 3.830131 4.683224 21 H 2.113586 1.086770 2.164602 2.527340 3.604263 6 7 8 9 10 6 H 0.000000 7 H 1.769015 0.000000 8 C 5.014161 4.322681 0.000000 9 C 6.351490 5.522593 1.391209 0.000000 10 C 6.966554 6.175227 2.408693 1.389643 0.000000 11 C 6.435678 5.819186 2.775050 2.405659 1.393162 12 C 5.123850 4.697162 2.403076 2.778946 2.411007 13 H 5.005520 4.804804 3.387786 3.862617 3.390154 14 H 7.205785 6.630544 3.858600 3.388743 2.150776 15 H 8.035249 7.178961 3.391804 2.149219 1.083416 16 H 7.067777 6.157725 2.146487 1.083507 2.149106 17 H 4.797559 4.122539 1.084525 2.146384 3.389306 18 H 3.065968 2.490303 3.689423 4.635422 4.740575 19 H 2.546716 3.077498 4.487338 5.595427 5.716088 20 Br 3.578630 4.397859 3.799882 4.961467 5.374305 21 H 2.595770 2.481786 2.546461 3.934079 4.747103 11 12 13 14 15 11 C 0.000000 12 C 1.387820 0.000000 13 H 2.141705 1.083747 0.000000 14 H 1.083567 2.143113 2.461147 0.000000 15 H 2.152100 3.392751 4.283630 2.479780 0.000000 16 H 3.390224 3.862437 4.946112 4.287620 2.479062 17 H 3.859556 3.387269 4.286179 4.943101 4.284856 18 H 3.939198 2.768063 2.555688 4.520171 5.726733 19 H 4.773334 3.413767 2.869137 5.288186 6.749441 20 Br 4.785581 3.574737 3.514292 5.507848 6.402009 21 H 4.530959 3.400403 3.778916 5.493181 5.808035 16 17 18 19 20 16 H 0.000000 17 H 2.466993 0.000000 18 H 5.571063 4.134997 0.000000 19 H 6.566740 4.829786 1.748973 0.000000 20 Br 5.777337 3.913997 3.782202 2.816281 0.000000 21 H 4.598203 2.280447 2.819985 2.956035 2.472763 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4028539 0.5663465 0.4801391 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 737.7212585156 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.03D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.007424 -0.006119 -0.031559 Rot= 0.999982 0.004974 0.001238 0.003087 Ang= 0.69 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83245284 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000945101 0.002720856 -0.001542032 2 6 -0.001138521 -0.003076047 0.002587470 3 6 -0.000176496 -0.002918401 -0.002062393 4 6 0.000198439 0.002860818 0.001051588 5 1 0.000004656 -0.000019294 -0.000010557 6 1 0.000044127 -0.000049824 -0.000000253 7 1 0.000000255 -0.000002452 0.000003518 8 6 -0.000012036 0.000002585 0.000059994 9 6 0.000007571 0.000010179 -0.000009936 10 6 0.000004140 0.000001455 0.000034590 11 6 -0.000003870 -0.000000497 -0.000010723 12 6 0.000020117 0.000023827 0.000022276 13 1 -0.000030844 -0.000004110 -0.000015792 14 1 -0.000013673 -0.000014144 -0.000018221 15 1 0.000027697 0.000008610 -0.000014996 16 1 0.000002871 0.000003204 0.000010750 17 1 0.000005697 0.000014708 0.000000670 18 1 0.000056556 0.000174917 -0.000185542 19 1 -0.000050961 0.000111418 0.000167210 20 35 0.000067161 0.000006295 -0.000215653 21 1 0.000042013 0.000145899 0.000148032 ------------------------------------------------------------------- Cartesian Forces: Max 0.003076047 RMS 0.000895146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002833668 RMS 0.000470275 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 39 out of 61 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= -6.60D-04 DEPred=-6.49D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 1.3931D+00 7.6845D-01 Trust test= 1.02D+00 RLast= 2.56D-01 DXMaxT set to 8.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00189 0.00251 0.01276 0.01641 0.02036 Eigenvalues --- 0.02059 0.02185 0.02238 0.02297 0.02558 Eigenvalues --- 0.02714 0.02858 0.03357 0.04288 0.05182 Eigenvalues --- 0.05455 0.05498 0.07689 0.09710 0.10530 Eigenvalues --- 0.11858 0.12590 0.14068 0.14341 0.15139 Eigenvalues --- 0.15651 0.15893 0.15918 0.16225 0.16926 Eigenvalues --- 0.20423 0.21138 0.21846 0.22111 0.22610 Eigenvalues --- 0.22764 0.27829 0.29695 0.31658 0.32866 Eigenvalues --- 0.33714 0.34509 0.34726 0.34748 0.35156 Eigenvalues --- 0.35264 0.35452 0.35576 0.35596 0.35652 Eigenvalues --- 0.35988 0.42484 0.42649 0.46145 0.47292 Eigenvalues --- 0.483841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.44723659D-06 EMin= 1.88947214D-03 Quartic linear search produced a step of 0.09385. Iteration 1 RMS(Cart)= 0.00302499 RMS(Int)= 0.00001862 Iteration 2 RMS(Cart)= 0.00000947 RMS(Int)= 0.00001615 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001615 Iteration 1 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83158 0.00004 0.00000 0.00005 0.00005 2.83164 R2 2.63743 -0.00003 0.00001 -0.00002 -0.00001 2.63741 R3 2.64273 0.00000 0.00001 -0.00006 -0.00004 2.64269 R4 2.91087 -0.00024 0.00053 -0.00124 -0.00072 2.91015 R5 3.84062 -0.00002 0.00001 0.00196 0.00198 3.84259 R6 2.05370 0.00003 -0.00005 -0.00003 -0.00008 2.05362 R7 2.89034 0.00002 0.00003 -0.00001 0.00001 2.89036 R8 2.06626 0.00002 -0.00011 -0.00008 -0.00019 2.06607 R9 2.05969 0.00004 -0.00010 0.00031 0.00021 2.05991 R10 2.06360 0.00001 0.00000 0.00002 0.00003 2.06362 R11 2.06556 -0.00005 0.00001 -0.00020 -0.00020 2.06536 R12 2.06513 0.00000 -0.00004 0.00012 0.00008 2.06521 R13 2.62900 -0.00001 0.00000 0.00000 0.00001 2.62901 R14 2.04945 -0.00000 0.00000 -0.00003 -0.00003 2.04942 R15 2.62604 0.00001 -0.00001 -0.00003 -0.00004 2.62601 R16 2.04753 -0.00000 -0.00000 -0.00001 -0.00001 2.04752 R17 2.63269 -0.00003 0.00001 -0.00003 -0.00002 2.63268 R18 2.04736 0.00000 -0.00001 0.00001 -0.00000 2.04736 R19 2.62260 0.00000 -0.00002 -0.00001 -0.00003 2.62257 R20 2.04765 0.00001 -0.00000 0.00002 0.00002 2.04766 R21 2.04798 -0.00003 0.00001 -0.00012 -0.00011 2.04788 A1 2.08832 -0.00009 0.00002 -0.00051 -0.00049 2.08784 A2 2.12404 0.00005 0.00002 0.00026 0.00029 2.12433 A3 2.07070 0.00004 -0.00004 0.00024 0.00019 2.07090 A4 2.03685 0.00003 0.00017 -0.00022 -0.00009 2.03676 A5 1.92283 -0.00118 -0.00359 -0.00062 -0.00421 1.91862 A6 1.89612 0.00113 0.00343 0.00002 0.00344 1.89956 A7 1.91750 -0.00006 0.00002 -0.00104 -0.00107 1.91643 A8 1.91561 0.00004 0.00031 0.00163 0.00190 1.91751 A9 1.75359 0.00006 -0.00025 0.00035 0.00014 1.75373 A10 1.96237 0.00009 -0.00041 0.00081 0.00035 1.96272 A11 1.88236 -0.00008 0.00045 0.00116 0.00157 1.88393 A12 1.93118 0.00000 0.00039 -0.00209 -0.00176 1.92942 A13 1.89592 0.00118 0.00380 -0.00020 0.00361 1.89953 A14 1.92994 -0.00114 -0.00390 0.00051 -0.00338 1.92656 A15 1.85808 -0.00000 -0.00003 -0.00019 -0.00017 1.85791 A16 1.93360 -0.00002 0.00000 -0.00024 -0.00023 1.93336 A17 1.94247 0.00007 -0.00008 -0.00004 -0.00013 1.94234 A18 1.93805 -0.00000 0.00009 0.00064 0.00073 1.93877 A19 1.88069 -0.00002 0.00001 -0.00007 -0.00006 1.88063 A20 1.88072 -0.00000 0.00001 -0.00030 -0.00029 1.88043 A21 1.88591 -0.00002 -0.00003 -0.00000 -0.00003 1.88587 A22 2.10866 -0.00002 0.00002 -0.00009 -0.00007 2.10859 A23 2.08529 0.00000 0.00000 -0.00008 -0.00008 2.08521 A24 2.08924 0.00002 -0.00003 0.00017 0.00015 2.08939 A25 2.09498 -0.00000 0.00000 -0.00007 -0.00007 2.09491 A26 2.09079 -0.00001 0.00000 -0.00002 -0.00002 2.09077 A27 2.09742 0.00001 -0.00000 0.00008 0.00008 2.09750 A28 2.08820 0.00002 -0.00001 0.00007 0.00005 2.08825 A29 2.09773 0.00002 -0.00002 0.00029 0.00027 2.09800 A30 2.09726 -0.00004 0.00003 -0.00036 -0.00032 2.09693 A31 2.09815 -0.00001 0.00000 0.00008 0.00009 2.09823 A32 2.09487 -0.00002 0.00002 -0.00025 -0.00022 2.09464 A33 2.09017 0.00003 -0.00002 0.00016 0.00014 2.09031 A34 2.10565 -0.00002 0.00003 -0.00023 -0.00020 2.10545 A35 2.08985 0.00002 -0.00002 0.00020 0.00018 2.09003 A36 2.08761 -0.00000 -0.00000 0.00002 0.00001 2.08763 D1 2.29752 0.00071 0.00165 -0.00189 -0.00024 2.29729 D2 -1.78382 -0.00040 -0.00149 -0.00407 -0.00552 -1.78934 D3 0.12145 -0.00033 -0.00169 -0.00394 -0.00566 0.11579 D4 -0.82721 0.00070 0.00148 -0.00150 -0.00002 -0.82723 D5 1.37463 -0.00041 -0.00166 -0.00368 -0.00531 1.36933 D6 -3.00328 -0.00034 -0.00186 -0.00356 -0.00545 -3.00873 D7 -3.11626 0.00000 -0.00016 0.00037 0.00020 -3.11605 D8 0.02559 0.00000 -0.00017 0.00048 0.00031 0.02590 D9 0.00899 0.00001 0.00001 -0.00001 -0.00000 0.00898 D10 -3.13235 0.00001 -0.00000 0.00011 0.00010 -3.13225 D11 3.11976 -0.00000 0.00021 -0.00035 -0.00014 3.11962 D12 -0.03468 -0.00001 0.00017 -0.00103 -0.00086 -0.03555 D13 -0.00514 -0.00001 0.00004 0.00004 0.00008 -0.00505 D14 3.12361 -0.00001 -0.00000 -0.00064 -0.00064 3.12296 D15 -2.30384 -0.00283 -0.00000 0.00000 0.00000 -2.30384 D16 -0.21401 -0.00136 0.00473 0.00100 0.00574 -0.20827 D17 1.81180 -0.00141 0.00517 0.00031 0.00548 1.81729 D18 1.77486 -0.00117 0.00488 0.00196 0.00684 1.78170 D19 -2.41850 0.00030 0.00961 0.00297 0.01258 -2.40592 D20 -0.39269 0.00025 0.01005 0.00227 0.01233 -0.38036 D21 -0.13768 -0.00123 0.00500 0.00124 0.00625 -0.13143 D22 1.95215 0.00024 0.00974 0.00225 0.01198 1.96413 D23 -2.30522 0.00019 0.01017 0.00155 0.01173 -2.29349 D24 3.13144 0.00049 0.00168 -0.00354 -0.00187 3.12957 D25 -1.05958 0.00050 0.00164 -0.00382 -0.00219 -1.06177 D26 1.04216 0.00051 0.00160 -0.00342 -0.00183 1.04034 D27 1.04951 -0.00025 -0.00108 -0.00535 -0.00645 1.04306 D28 -3.14151 -0.00024 -0.00112 -0.00562 -0.00677 3.13490 D29 -1.03977 -0.00022 -0.00116 -0.00523 -0.00641 -1.04617 D30 -0.98351 -0.00030 -0.00120 -0.00528 -0.00645 -0.98996 D31 1.10865 -0.00029 -0.00124 -0.00556 -0.00677 1.10188 D32 -3.07279 -0.00027 -0.00127 -0.00516 -0.00641 -3.07920 D33 -0.00699 -0.00000 -0.00004 0.00010 0.00006 -0.00693 D34 3.13665 -0.00000 -0.00003 0.00003 -0.00000 3.13665 D35 3.13435 -0.00000 -0.00004 -0.00001 -0.00005 3.13430 D36 -0.00519 -0.00000 -0.00002 -0.00009 -0.00011 -0.00530 D37 0.00099 -0.00001 0.00004 -0.00022 -0.00019 0.00080 D38 -3.13897 -0.00000 0.00003 -0.00003 0.00000 -3.13896 D39 3.14052 -0.00000 0.00002 -0.00014 -0.00013 3.14040 D40 0.00057 0.00000 0.00001 0.00005 0.00006 0.00063 D41 0.00282 0.00001 0.00001 0.00025 0.00026 0.00309 D42 -3.13646 0.00001 0.00001 0.00025 0.00026 -3.13620 D43 -3.14041 0.00000 0.00002 0.00006 0.00007 -3.14033 D44 0.00349 0.00000 0.00002 0.00005 0.00007 0.00357 D45 -0.00071 -0.00000 -0.00005 -0.00016 -0.00021 -0.00092 D46 -3.12947 0.00000 -0.00001 0.00052 0.00051 -3.12896 D47 3.13858 0.00000 -0.00005 -0.00016 -0.00021 3.13837 D48 0.00982 0.00001 -0.00001 0.00052 0.00051 0.01034 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.018341 0.001800 NO RMS Displacement 0.003027 0.001200 NO Predicted change in Energy=-6.544596D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194296 0.208931 -0.382161 2 6 0 0.625855 0.748068 0.947653 3 6 0 2.081324 0.470633 1.367418 4 6 0 2.185535 -0.061921 2.797430 5 1 0 3.226286 -0.260361 3.061948 6 1 0 1.789770 0.657621 3.518647 7 1 0 1.629283 -0.995790 2.910670 8 6 0 -1.002073 -0.502716 -0.482761 9 6 0 -1.411492 -1.040117 -1.698921 10 6 0 -0.630602 -0.864589 -2.834902 11 6 0 0.561988 -0.149749 -2.747671 12 6 0 0.970666 0.381473 -1.532441 13 1 0 1.894185 0.945883 -1.478217 14 1 0 1.173000 -0.005012 -3.630763 15 1 0 -0.947908 -1.279773 -3.783970 16 1 0 -2.341117 -1.593632 -1.757212 17 1 0 -1.618840 -0.636998 0.399125 18 1 0 2.493156 -0.275116 0.682152 19 1 0 2.690644 1.366920 1.250711 20 35 0 0.250511 2.744352 1.041105 21 1 0 -0.054908 0.382920 1.711988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498439 0.000000 3 C 2.586579 1.539988 0.000000 4 C 3.761408 2.551540 1.529512 0.000000 5 H 4.612492 3.499916 2.171801 1.092022 0.000000 6 H 4.238297 2.823630 2.178934 1.092943 1.764892 7 H 3.788572 2.810933 2.176319 1.092863 1.764698 8 C 1.395658 2.502138 3.725306 4.595084 5.522926 9 C 2.423332 3.788502 4.887184 5.840603 6.692001 10 C 2.801579 4.299660 5.176568 6.348076 7.072023 11 C 2.420637 3.803364 4.430262 5.778561 6.392370 12 C 1.398451 2.530643 3.106557 4.518882 5.158312 13 H 2.152686 2.744565 2.891112 4.402467 4.882890 14 H 3.399566 4.672087 5.102265 6.507698 7.005253 15 H 3.884993 5.383040 6.227115 7.390294 8.082678 16 H 3.401223 4.647879 5.795040 6.601627 7.483174 17 H 2.147899 2.694058 3.981916 4.533856 5.541455 18 H 2.579112 2.145742 1.093315 2.148135 2.490206 19 H 3.199838 2.176735 1.090056 2.165424 2.493098 20 Br 2.908127 2.033413 2.937372 3.834601 4.686933 21 H 2.116090 1.086729 2.165620 2.528963 3.605889 6 7 8 9 10 6 H 0.000000 7 H 1.768943 0.000000 8 C 5.015180 4.322329 0.000000 9 C 6.352434 5.522374 1.391212 0.000000 10 C 6.967274 6.175427 2.408633 1.389623 0.000000 11 C 6.436306 5.819942 2.775012 2.405672 1.393154 12 C 5.124518 4.698071 2.403189 2.779085 2.411045 13 H 5.006261 4.806516 3.387873 3.862695 3.390126 14 H 7.206494 6.631756 3.858571 3.388666 2.150639 15 H 8.035956 7.179189 3.391862 2.149366 1.083416 16 H 7.068738 6.157160 2.146477 1.083502 2.149134 17 H 4.798550 4.121516 1.084508 2.146462 3.389299 18 H 3.067646 2.496385 3.691266 4.636919 4.740782 19 H 2.541301 3.076418 4.487385 5.596578 5.718614 20 Br 3.586361 4.402835 3.799288 4.959053 5.368822 21 H 2.596597 2.484790 2.549195 3.936961 4.749939 11 12 13 14 15 11 C 0.000000 12 C 1.387804 0.000000 13 H 2.141652 1.083690 0.000000 14 H 1.083576 2.143191 2.461253 0.000000 15 H 2.151896 3.392646 4.283402 2.479261 0.000000 16 H 3.390254 3.862573 4.946186 4.287531 2.479372 17 H 3.859501 3.387297 4.286172 4.943054 4.285043 18 H 3.938123 2.766497 2.552802 4.518518 5.726823 19 H 4.776874 3.416923 2.873790 5.292848 6.752189 20 Br 4.777830 3.567206 3.504731 5.498758 6.396181 21 H 4.533526 3.402665 3.780649 5.495748 5.810985 16 17 18 19 20 16 H 0.000000 17 H 2.467108 0.000000 18 H 5.573076 4.137581 0.000000 19 H 6.567426 4.828306 1.748869 0.000000 20 Br 5.776263 3.916649 3.778292 2.809893 0.000000 21 H 4.600963 2.282482 2.825987 2.952810 2.473809 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4009428 0.5673120 0.4806084 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 737.8639128585 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.02D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.000229 0.001149 -0.003571 Rot= 0.999999 0.000778 0.000171 0.000767 Ang= 0.13 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83245934 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000792721 0.002317691 -0.001212144 2 6 -0.001066785 -0.002428611 0.002058571 3 6 0.000073843 -0.002318454 -0.001744125 4 6 0.000207587 0.002431465 0.000900909 5 1 0.000001229 -0.000002657 -0.000004975 6 1 -0.000005530 -0.000000593 -0.000006224 7 1 0.000002896 -0.000003416 0.000001019 8 6 0.000007678 0.000004771 0.000012378 9 6 -0.000005445 -0.000005602 -0.000021940 10 6 -0.000006271 0.000002393 0.000013293 11 6 0.000008077 0.000000483 -0.000002577 12 6 -0.000001483 0.000004854 0.000009056 13 1 0.000003882 -0.000001637 -0.000001413 14 1 -0.000001594 -0.000002574 -0.000000262 15 1 -0.000000365 -0.000003848 -0.000000731 16 1 -0.000000875 0.000002212 0.000002223 17 1 -0.000001361 0.000001659 -0.000002153 18 1 -0.000009456 -0.000006989 -0.000006096 19 1 -0.000000047 -0.000013597 0.000000322 20 35 -0.000008450 0.000014574 0.000000477 21 1 0.000009749 0.000007875 0.000004391 ------------------------------------------------------------------- Cartesian Forces: Max 0.002431465 RMS 0.000733927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002429780 RMS 0.000400392 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 39 out of 61 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= -6.50D-06 DEPred=-6.54D-06 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 3.47D-02 DXNew= 1.3931D+00 1.0400D-01 Trust test= 9.93D-01 RLast= 3.47D-02 DXMaxT set to 8.28D-01 ITU= 1 1 0 Eigenvalues --- 0.00189 0.00254 0.01271 0.01641 0.02036 Eigenvalues --- 0.02059 0.02186 0.02238 0.02297 0.02558 Eigenvalues --- 0.02714 0.02858 0.03357 0.04286 0.05186 Eigenvalues --- 0.05454 0.05505 0.07688 0.09692 0.10524 Eigenvalues --- 0.11854 0.12589 0.14065 0.14342 0.15141 Eigenvalues --- 0.15652 0.15894 0.15913 0.16201 0.16915 Eigenvalues --- 0.20462 0.21162 0.21874 0.22104 0.22591 Eigenvalues --- 0.22765 0.27828 0.29697 0.31657 0.32863 Eigenvalues --- 0.33717 0.34511 0.34726 0.34748 0.35157 Eigenvalues --- 0.35265 0.35452 0.35576 0.35596 0.35652 Eigenvalues --- 0.35987 0.42484 0.42649 0.46144 0.47292 Eigenvalues --- 0.483931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.92478387D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97231 0.02769 Iteration 1 RMS(Cart)= 0.00028893 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83164 0.00000 -0.00000 0.00001 0.00001 2.83165 R2 2.63741 -0.00000 0.00000 -0.00002 -0.00002 2.63739 R3 2.64269 -0.00000 0.00000 0.00001 0.00001 2.64270 R4 2.91015 0.00001 0.00002 0.00002 0.00004 2.91020 R5 3.84259 0.00002 -0.00005 0.00013 0.00008 3.84267 R6 2.05362 -0.00001 0.00000 -0.00002 -0.00002 2.05360 R7 2.89036 0.00000 -0.00000 0.00000 0.00000 2.89036 R8 2.06607 0.00000 0.00001 0.00001 0.00002 2.06608 R9 2.05991 -0.00001 -0.00001 -0.00004 -0.00004 2.05987 R10 2.06362 0.00000 -0.00000 0.00000 0.00000 2.06362 R11 2.06536 -0.00000 0.00001 -0.00001 -0.00001 2.06536 R12 2.06521 0.00000 -0.00000 0.00001 0.00000 2.06522 R13 2.62901 0.00001 -0.00000 0.00004 0.00004 2.62905 R14 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R15 2.62601 -0.00001 0.00000 -0.00003 -0.00003 2.62598 R16 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 R17 2.63268 0.00001 0.00000 0.00002 0.00002 2.63270 R18 2.04736 0.00000 0.00000 0.00001 0.00001 2.04736 R19 2.62257 0.00000 0.00000 -0.00001 -0.00001 2.62256 R20 2.04766 -0.00000 -0.00000 -0.00000 -0.00000 2.04766 R21 2.04788 0.00000 0.00000 0.00000 0.00001 2.04789 A1 2.08784 0.00001 0.00001 0.00004 0.00005 2.08789 A2 2.12433 -0.00001 -0.00001 -0.00006 -0.00006 2.12426 A3 2.07090 0.00000 -0.00001 0.00002 0.00001 2.07091 A4 2.03676 -0.00002 0.00000 -0.00015 -0.00015 2.03661 A5 1.91862 -0.00088 0.00012 -0.00007 0.00004 1.91866 A6 1.89956 0.00091 -0.00010 0.00023 0.00013 1.89969 A7 1.91643 -0.00006 0.00003 0.00010 0.00013 1.91656 A8 1.91751 0.00008 -0.00005 -0.00002 -0.00007 1.91744 A9 1.75373 -0.00001 -0.00000 -0.00007 -0.00008 1.75365 A10 1.96272 -0.00000 -0.00001 0.00005 0.00004 1.96276 A11 1.88393 -0.00003 -0.00004 -0.00010 -0.00015 1.88379 A12 1.92942 0.00005 0.00005 0.00003 0.00007 1.92950 A13 1.89953 0.00098 -0.00010 0.00010 0.00000 1.89953 A14 1.92656 -0.00095 0.00009 -0.00009 0.00001 1.92657 A15 1.85791 -0.00001 0.00000 0.00001 0.00001 1.85792 A16 1.93336 -0.00001 0.00001 -0.00005 -0.00004 1.93332 A17 1.94234 -0.00001 0.00000 -0.00004 -0.00004 1.94230 A18 1.93877 0.00000 -0.00002 0.00004 0.00002 1.93879 A19 1.88063 0.00001 0.00000 0.00006 0.00006 1.88069 A20 1.88043 -0.00000 0.00001 -0.00003 -0.00002 1.88041 A21 1.88587 0.00000 0.00000 0.00002 0.00002 1.88589 A22 2.10859 -0.00000 0.00000 -0.00001 -0.00000 2.10859 A23 2.08521 0.00000 0.00000 0.00002 0.00002 2.08523 A24 2.08939 -0.00000 -0.00000 -0.00001 -0.00002 2.08937 A25 2.09491 -0.00000 0.00000 -0.00002 -0.00001 2.09490 A26 2.09077 0.00000 0.00000 -0.00001 -0.00001 2.09076 A27 2.09750 0.00000 -0.00000 0.00003 0.00003 2.09753 A28 2.08825 0.00000 -0.00000 0.00002 0.00002 2.08827 A29 2.09800 -0.00000 -0.00001 -0.00000 -0.00001 2.09799 A30 2.09693 -0.00000 0.00001 -0.00002 -0.00001 2.09692 A31 2.09823 -0.00000 -0.00000 -0.00000 -0.00001 2.09823 A32 2.09464 -0.00000 0.00001 -0.00002 -0.00001 2.09463 A33 2.09031 0.00000 -0.00000 0.00002 0.00002 2.09033 A34 2.10545 -0.00000 0.00001 -0.00001 -0.00000 2.10545 A35 2.09003 0.00000 -0.00000 0.00001 0.00000 2.09003 A36 2.08763 -0.00000 -0.00000 0.00000 0.00000 2.08763 D1 2.29729 0.00058 0.00001 -0.00044 -0.00044 2.29685 D2 -1.78934 -0.00030 0.00015 -0.00050 -0.00034 -1.78969 D3 0.11579 -0.00028 0.00016 -0.00050 -0.00035 0.11544 D4 -0.82723 0.00058 0.00000 -0.00043 -0.00043 -0.82766 D5 1.36933 -0.00030 0.00015 -0.00048 -0.00033 1.36899 D6 -3.00873 -0.00028 0.00015 -0.00049 -0.00034 -3.00906 D7 -3.11605 -0.00000 -0.00001 0.00004 0.00003 -3.11602 D8 0.02590 0.00000 -0.00001 0.00006 0.00005 0.02595 D9 0.00898 -0.00000 0.00000 0.00003 0.00003 0.00901 D10 -3.13225 0.00000 -0.00000 0.00005 0.00005 -3.13220 D11 3.11962 -0.00000 0.00000 -0.00007 -0.00006 3.11956 D12 -0.03555 0.00000 0.00002 -0.00006 -0.00003 -0.03558 D13 -0.00505 -0.00000 -0.00000 -0.00005 -0.00006 -0.00511 D14 3.12296 0.00000 0.00002 -0.00004 -0.00002 3.12294 D15 -2.30384 -0.00243 -0.00000 0.00000 -0.00000 -2.30384 D16 -0.20827 -0.00123 -0.00016 0.00009 -0.00007 -0.20834 D17 1.81729 -0.00123 -0.00015 0.00005 -0.00010 1.81719 D18 1.78170 -0.00114 -0.00019 0.00013 -0.00005 1.78165 D19 -2.40592 0.00006 -0.00035 0.00023 -0.00012 -2.40605 D20 -0.38036 0.00006 -0.00034 0.00019 -0.00015 -0.38051 D21 -0.13143 -0.00114 -0.00017 0.00018 0.00001 -0.13142 D22 1.96413 0.00006 -0.00033 0.00027 -0.00006 1.96407 D23 -2.29349 0.00006 -0.00032 0.00023 -0.00009 -2.29358 D24 3.12957 0.00042 0.00005 0.00056 0.00061 3.13018 D25 -1.06177 0.00042 0.00006 0.00058 0.00064 -1.06113 D26 1.04034 0.00042 0.00005 0.00060 0.00065 1.04099 D27 1.04306 -0.00020 0.00018 0.00059 0.00076 1.04383 D28 3.13490 -0.00019 0.00019 0.00061 0.00079 3.13569 D29 -1.04617 -0.00019 0.00018 0.00063 0.00080 -1.04537 D30 -0.98996 -0.00022 0.00018 0.00056 0.00074 -0.98922 D31 1.10188 -0.00022 0.00019 0.00058 0.00077 1.10265 D32 -3.07920 -0.00022 0.00018 0.00060 0.00078 -3.07841 D33 -0.00693 0.00000 -0.00000 0.00002 0.00002 -0.00691 D34 3.13665 0.00000 0.00000 0.00001 0.00001 3.13667 D35 3.13430 0.00000 0.00000 -0.00000 -0.00000 3.13430 D36 -0.00530 -0.00000 0.00000 -0.00001 -0.00001 -0.00531 D37 0.00080 -0.00000 0.00001 -0.00004 -0.00004 0.00077 D38 -3.13896 -0.00000 -0.00000 -0.00007 -0.00007 -3.13903 D39 3.14040 -0.00000 0.00000 -0.00003 -0.00003 3.14037 D40 0.00063 -0.00000 -0.00000 -0.00006 -0.00006 0.00057 D41 0.00309 -0.00000 -0.00001 0.00001 0.00001 0.00309 D42 -3.13620 0.00000 -0.00001 0.00003 0.00002 -3.13618 D43 -3.14033 0.00000 -0.00000 0.00004 0.00004 -3.14030 D44 0.00357 0.00000 -0.00000 0.00005 0.00005 0.00362 D45 -0.00092 0.00000 0.00001 0.00003 0.00004 -0.00088 D46 -3.12896 -0.00000 -0.00001 0.00002 0.00001 -3.12895 D47 3.13837 0.00000 0.00001 0.00002 0.00002 3.13840 D48 0.01034 -0.00000 -0.00001 0.00001 -0.00001 0.01033 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000920 0.001800 YES RMS Displacement 0.000289 0.001200 YES Predicted change in Energy=-1.701721D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4984 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3957 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3985 -DE/DX = 0.0 ! ! R4 R(2,3) 1.54 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0334 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0867 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5295 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0933 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0901 -DE/DX = 0.0 ! ! R10 R(4,5) 1.092 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0929 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0929 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3912 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3896 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3932 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3878 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0837 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.6244 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.7149 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.6537 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.6977 -DE/DX = 0.0 ! ! A5 A(1,2,20) 109.9289 -DE/DX = -0.0009 ! ! A6 A(1,2,21) 108.8369 -DE/DX = 0.0009 ! ! A7 A(3,2,20) 109.8035 -DE/DX = -0.0001 ! ! A8 A(3,2,21) 109.8651 -DE/DX = 0.0001 ! ! A9 A(20,2,21) 100.4814 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.4555 -DE/DX = 0.0 ! ! A11 A(2,3,18) 107.9415 -DE/DX = 0.0 ! ! A12 A(2,3,19) 110.5478 -DE/DX = 0.0 ! ! A13 A(4,3,18) 108.8349 -DE/DX = 0.001 ! ! A14 A(4,3,19) 110.3838 -DE/DX = -0.0009 ! ! A15 A(18,3,19) 106.4504 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.7736 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.288 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.0835 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.7522 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.7406 -DE/DX = 0.0 ! ! A21 A(6,4,7) 108.0526 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.8135 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.4736 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.713 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.0296 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7925 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.1779 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.6481 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2066 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1453 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.2199 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0142 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.7658 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6335 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.7497 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.6123 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 131.6248 -DE/DX = 0.0006 ! ! D2 D(8,1,2,20) -102.5219 -DE/DX = -0.0003 ! ! D3 D(8,1,2,21) 6.6341 -DE/DX = -0.0003 ! ! D4 D(12,1,2,3) -47.3966 -DE/DX = 0.0006 ! ! D5 D(12,1,2,20) 78.4567 -DE/DX = -0.0003 ! ! D6 D(12,1,2,21) -172.3873 -DE/DX = -0.0003 ! ! D7 D(2,1,8,9) -178.5367 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.4839 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.5146 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.4648 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 178.741 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -2.0367 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.2896 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 178.9327 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -132.0002 -DE/DX = -0.0024 ! ! D16 D(1,2,3,18) -11.9333 -DE/DX = -0.0012 ! ! D17 D(1,2,3,19) 104.1229 -DE/DX = -0.0012 ! ! D18 D(20,2,3,4) 102.0839 -DE/DX = -0.0011 ! ! D19 D(20,2,3,18) -137.8492 -DE/DX = 0.0001 ! ! D20 D(20,2,3,19) -21.7931 -DE/DX = 0.0001 ! ! D21 D(21,2,3,4) -7.5304 -DE/DX = -0.0011 ! ! D22 D(21,2,3,18) 112.5365 -DE/DX = 0.0001 ! ! D23 D(21,2,3,19) -131.4074 -DE/DX = 0.0001 ! ! D24 D(2,3,4,5) 179.3114 -DE/DX = 0.0004 ! ! D25 D(2,3,4,6) -60.8349 -DE/DX = 0.0004 ! ! D26 D(2,3,4,7) 59.607 -DE/DX = 0.0004 ! ! D27 D(18,3,4,5) 59.763 -DE/DX = -0.0002 ! ! D28 D(18,3,4,6) 179.6166 -DE/DX = -0.0002 ! ! D29 D(18,3,4,7) -59.9414 -DE/DX = -0.0002 ! ! D30 D(19,3,4,5) -56.7206 -DE/DX = -0.0002 ! ! D31 D(19,3,4,6) 63.133 -DE/DX = -0.0002 ! ! D32 D(19,3,4,7) -176.425 -DE/DX = -0.0002 ! ! D33 D(1,8,9,10) -0.3972 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.7169 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.5822 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.3037 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 0.046 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.8493 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.9315 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) 0.0362 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.1768 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.6911 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) -179.9278 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.2043 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) -0.0526 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -179.276 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.8156 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.5922 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01758505 RMS(Int)= 0.00823573 Iteration 2 RMS(Cart)= 0.00021932 RMS(Int)= 0.00823477 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00823477 Iteration 1 RMS(Cart)= 0.01145531 RMS(Int)= 0.00534740 Iteration 2 RMS(Cart)= 0.00745553 RMS(Int)= 0.00592508 Iteration 3 RMS(Cart)= 0.00484885 RMS(Int)= 0.00680503 Iteration 4 RMS(Cart)= 0.00315222 RMS(Int)= 0.00751829 Iteration 5 RMS(Cart)= 0.00204875 RMS(Int)= 0.00802504 Iteration 6 RMS(Cart)= 0.00133136 RMS(Int)= 0.00836906 Iteration 7 RMS(Cart)= 0.00086509 RMS(Int)= 0.00859801 Iteration 8 RMS(Cart)= 0.00056208 RMS(Int)= 0.00874886 Iteration 9 RMS(Cart)= 0.00036519 RMS(Int)= 0.00884770 Iteration 10 RMS(Cart)= 0.00023726 RMS(Int)= 0.00891226 Iteration 11 RMS(Cart)= 0.00015415 RMS(Int)= 0.00895434 Iteration 12 RMS(Cart)= 0.00010015 RMS(Int)= 0.00898174 Iteration 13 RMS(Cart)= 0.00006506 RMS(Int)= 0.00899956 Iteration 14 RMS(Cart)= 0.00004227 RMS(Int)= 0.00901115 Iteration 15 RMS(Cart)= 0.00002746 RMS(Int)= 0.00901868 Iteration 16 RMS(Cart)= 0.00001784 RMS(Int)= 0.00902358 Iteration 17 RMS(Cart)= 0.00001159 RMS(Int)= 0.00902676 Iteration 18 RMS(Cart)= 0.00000753 RMS(Int)= 0.00902883 Iteration 19 RMS(Cart)= 0.00000489 RMS(Int)= 0.00903017 Iteration 20 RMS(Cart)= 0.00000318 RMS(Int)= 0.00903105 Iteration 21 RMS(Cart)= 0.00000206 RMS(Int)= 0.00903161 Iteration 22 RMS(Cart)= 0.00000134 RMS(Int)= 0.00903198 Iteration 23 RMS(Cart)= 0.00000087 RMS(Int)= 0.00903222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.203013 0.237633 -0.382763 2 6 0 0.633899 0.808557 0.933982 3 6 0 2.082346 0.520906 1.370934 4 6 0 2.158483 -0.109375 2.762847 5 1 0 3.193665 -0.329149 3.032398 6 1 0 1.750814 0.560284 3.524596 7 1 0 1.598140 -1.047145 2.801092 8 6 0 -0.988135 -0.485081 -0.464811 9 6 0 -1.396523 -1.051666 -1.668066 10 6 0 -0.619854 -0.894740 -2.809646 11 6 0 0.567465 -0.169125 -2.741024 12 6 0 0.975126 0.391275 -1.538595 13 1 0 1.894436 0.963746 -1.499006 14 1 0 1.175106 -0.038821 -3.628689 15 1 0 -0.936346 -1.332729 -3.748715 16 1 0 -2.322049 -1.613341 -1.711929 17 1 0 -1.601648 -0.605003 0.421414 18 1 0 2.504953 -0.210551 0.676839 19 1 0 2.692149 1.420084 1.282235 20 35 0 0.250576 2.801201 1.066323 21 1 0 -0.056057 0.424067 1.680412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498478 0.000000 3 C 2.586038 1.540023 0.000000 4 C 3.720099 2.551804 1.529860 0.000000 5 H 4.574775 3.500019 2.172116 1.092044 0.000000 6 H 4.215121 2.832035 2.179386 1.093114 1.764984 7 H 3.705936 2.803478 2.176830 1.093097 1.764858 8 C 1.395665 2.502222 3.716158 4.523289 5.453645 9 C 2.423388 3.788628 4.879656 5.758383 6.609556 10 C 2.801632 4.299752 5.175248 6.276037 6.999450 11 C 2.420676 3.803413 4.436126 5.729529 6.344678 12 C 1.398468 2.530652 3.115783 4.489253 5.131755 13 H 2.152707 2.744534 2.909978 4.402805 4.888067 14 H 3.399622 4.672143 5.112007 6.467128 6.966273 15 H 3.885075 5.383161 6.225695 7.312660 8.002979 16 H 3.401283 4.648017 5.784268 6.508510 7.387888 17 H 2.147915 2.694169 3.967502 4.457190 5.467025 18 H 2.573432 2.146054 1.093341 2.117005 2.457041 19 H 3.219660 2.175233 1.090067 2.194596 2.524758 20 Br 2.945164 2.033489 2.940734 3.871661 4.725073 21 H 2.087718 1.086752 2.162851 2.521986 3.599430 6 7 8 9 10 6 H 0.000000 7 H 1.769349 0.000000 8 C 4.950758 4.203672 0.000000 9 C 6.282345 5.379721 1.391266 0.000000 10 C 6.918077 6.035155 2.408672 1.389621 0.000000 11 C 6.417971 5.705108 2.775043 2.405694 1.393180 12 C 5.125052 4.614117 2.403207 2.779130 2.411093 13 H 5.041823 4.756292 3.387901 3.862755 3.390192 14 H 7.201379 6.522098 3.858611 3.388683 2.150653 15 H 7.981565 7.028879 3.391933 2.149385 1.083444 16 H 6.980978 6.004649 2.146532 1.083513 2.149148 17 H 4.714513 4.012106 1.084516 2.146511 3.389339 18 H 3.045100 2.456552 3.685159 4.628992 4.731607 19 H 2.579448 3.096934 4.497368 5.615253 5.750762 20 Br 3.649045 4.431153 3.831243 5.003439 5.425934 21 H 2.585411 2.481281 2.509443 3.897043 4.713570 11 12 13 14 15 11 C 0.000000 12 C 1.387830 0.000000 13 H 2.141695 1.083707 0.000000 14 H 1.083585 2.143238 2.461326 0.000000 15 H 2.151944 3.392720 4.283493 2.479281 0.000000 16 H 3.390293 3.862628 4.946257 4.287560 2.479397 17 H 3.859541 3.387325 4.286209 4.943102 4.285112 18 H 3.929041 2.758752 2.546763 4.509496 5.717285 19 H 4.819386 3.458858 2.929145 5.342939 6.786340 20 Br 4.839333 3.621921 3.558009 5.564496 6.456217 21 H 4.504415 3.380299 3.768869 5.469606 5.773791 16 17 18 19 20 16 H 0.000000 17 H 2.467159 0.000000 18 H 5.565427 4.133401 0.000000 19 H 6.580947 4.824799 1.749433 0.000000 20 Br 5.815949 3.930504 3.782137 2.813429 0.000000 21 H 4.560014 2.243416 2.822884 2.950124 2.474246 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3917746 0.5617555 0.4756915 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 735.7736692898 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.08D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.003681 0.041545 0.023301 Rot= 0.999999 0.001219 -0.000140 0.000032 Ang= 0.14 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83115345 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001916512 0.005927013 -0.003517300 2 6 -0.003992118 -0.007096692 0.005154522 3 6 0.000115546 -0.007053598 -0.004827032 4 6 0.000374144 0.006479054 0.003124018 5 1 0.000037001 0.000020996 -0.000039869 6 1 0.000039746 -0.000358714 0.000555691 7 1 0.000038629 0.000424280 -0.000620453 8 6 -0.000048549 0.000135944 -0.000086905 9 6 0.000048977 -0.000097347 0.000093298 10 6 0.000066621 0.000053553 0.000040582 11 6 0.000154706 -0.000036488 -0.000134628 12 6 -0.000380018 0.000067105 -0.000367461 13 1 0.000024575 -0.000000751 0.000049927 14 1 -0.000016409 -0.000023523 -0.000028233 15 1 -0.000001920 0.000009494 0.000015313 16 1 0.000017750 -0.000002138 0.000016196 17 1 -0.000054852 0.000034715 -0.000003885 18 1 0.000012857 0.001989739 -0.002777697 19 1 0.000511967 -0.000626698 0.003134472 20 35 0.000258820 -0.001810168 -0.002166365 21 1 0.000876015 0.001964225 0.002385808 ------------------------------------------------------------------- Cartesian Forces: Max 0.007096692 RMS 0.002221470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006297491 RMS 0.001254342 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 40 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00189 0.00254 0.01274 0.01641 0.02036 Eigenvalues --- 0.02059 0.02186 0.02238 0.02298 0.02559 Eigenvalues --- 0.02714 0.02858 0.03349 0.04314 0.05173 Eigenvalues --- 0.05440 0.05496 0.07689 0.09677 0.10500 Eigenvalues --- 0.11883 0.12590 0.14054 0.14333 0.15138 Eigenvalues --- 0.15654 0.15894 0.15917 0.16216 0.16918 Eigenvalues --- 0.20389 0.21162 0.21867 0.22128 0.22572 Eigenvalues --- 0.22766 0.27829 0.29678 0.31659 0.32882 Eigenvalues --- 0.33722 0.34512 0.34730 0.34753 0.35168 Eigenvalues --- 0.35264 0.35453 0.35576 0.35596 0.35652 Eigenvalues --- 0.35993 0.42485 0.42655 0.46144 0.47293 Eigenvalues --- 0.483931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.29507146D-03 EMin= 1.88788458D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02662618 RMS(Int)= 0.00068682 Iteration 2 RMS(Cart)= 0.00069640 RMS(Int)= 0.00016704 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00016704 Iteration 1 RMS(Cart)= 0.00001181 RMS(Int)= 0.00000550 Iteration 2 RMS(Cart)= 0.00000766 RMS(Int)= 0.00000609 Iteration 3 RMS(Cart)= 0.00000497 RMS(Int)= 0.00000700 Iteration 4 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000773 Iteration 5 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000825 Iteration 6 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000860 Iteration 7 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83171 0.00064 0.00000 0.00043 0.00043 2.83215 R2 2.63742 -0.00003 0.00000 0.00004 0.00004 2.63746 R3 2.64272 0.00023 0.00000 0.00010 0.00010 2.64282 R4 2.91022 0.00049 0.00000 0.00468 0.00468 2.91490 R5 3.84274 -0.00196 0.00000 0.00144 0.00144 3.84418 R6 2.05366 0.00039 0.00000 -0.00053 -0.00053 2.05314 R7 2.89102 0.00007 0.00000 0.00017 0.00017 2.89119 R8 2.06611 0.00044 0.00000 -0.00096 -0.00096 2.06515 R9 2.05993 -0.00049 0.00000 -0.00126 -0.00126 2.05867 R10 2.06366 0.00002 0.00000 0.00005 0.00005 2.06371 R11 2.06569 0.00015 0.00000 -0.00026 -0.00026 2.06542 R12 2.06565 -0.00041 0.00000 -0.00036 -0.00036 2.06529 R13 2.62911 -0.00005 0.00000 0.00025 0.00025 2.62937 R14 2.04944 0.00002 0.00000 -0.00006 -0.00006 2.04938 R15 2.62600 0.00005 0.00000 -0.00032 -0.00032 2.62569 R16 2.04754 -0.00001 0.00000 -0.00003 -0.00003 2.04751 R17 2.63273 -0.00006 0.00000 0.00020 0.00020 2.63293 R18 2.04741 -0.00002 0.00000 -0.00001 -0.00001 2.04740 R19 2.62262 0.00001 0.00000 -0.00025 -0.00025 2.62237 R20 2.04768 0.00001 0.00000 -0.00004 -0.00004 2.04764 R21 2.04791 0.00002 0.00000 0.00006 0.00006 2.04796 A1 2.08790 -0.00016 0.00000 0.00002 0.00002 2.08792 A2 2.12427 0.00032 0.00000 0.00025 0.00025 2.12452 A3 2.07089 -0.00015 0.00000 -0.00025 -0.00025 2.07064 A4 2.03600 0.00073 0.00000 0.00068 0.00023 2.03623 A5 1.95663 -0.00441 0.00000 -0.04072 -0.04069 1.91594 A6 1.86104 0.00372 0.00000 0.03911 0.03905 1.90009 A7 1.91969 0.00119 0.00000 0.00151 0.00106 1.92075 A8 1.91364 -0.00134 0.00000 0.00404 0.00360 1.91723 A9 1.75413 0.00017 0.00000 -0.00239 -0.00195 1.75218 A10 1.96266 -0.00007 0.00000 -0.00345 -0.00389 1.95876 A11 1.88429 -0.00144 0.00000 0.00435 0.00401 1.88829 A12 1.92729 0.00185 0.00000 0.00418 0.00355 1.93084 A13 1.85744 0.00409 0.00000 0.04183 0.04191 1.89935 A14 1.96712 -0.00402 0.00000 -0.04287 -0.04281 1.92432 A15 1.85873 -0.00025 0.00000 -0.00031 0.00018 1.85891 A16 1.93335 -0.00008 0.00000 -0.00049 -0.00049 1.93286 A17 1.94236 0.00115 0.00000 -0.00092 -0.00092 1.94145 A18 1.93881 -0.00111 0.00000 0.00118 0.00118 1.93999 A19 1.88053 -0.00033 0.00000 0.00081 0.00081 1.88134 A20 1.88036 0.00039 0.00000 -0.00036 -0.00036 1.88000 A21 1.88599 -0.00002 0.00000 -0.00022 -0.00022 1.88577 A22 2.10860 0.00003 0.00000 0.00022 0.00022 2.10882 A23 2.08521 0.00001 0.00000 0.00007 0.00007 2.08528 A24 2.08938 -0.00003 0.00000 -0.00029 -0.00029 2.08908 A25 2.09490 0.00006 0.00000 -0.00017 -0.00017 2.09474 A26 2.09077 -0.00004 0.00000 -0.00008 -0.00008 2.09069 A27 2.09751 -0.00002 0.00000 0.00025 0.00025 2.09776 A28 2.08826 0.00005 0.00000 0.00005 0.00005 2.08830 A29 2.09800 -0.00003 0.00000 -0.00003 -0.00003 2.09797 A30 2.09693 -0.00002 0.00000 -0.00002 -0.00002 2.09691 A31 2.09824 -0.00014 0.00000 0.00005 0.00005 2.09829 A32 2.09461 0.00003 0.00000 -0.00008 -0.00008 2.09454 A33 2.09033 0.00011 0.00000 0.00002 0.00002 2.09036 A34 2.10545 0.00016 0.00000 0.00009 0.00009 2.10555 A35 2.09001 -0.00013 0.00000 -0.00001 -0.00001 2.09001 A36 2.08764 -0.00003 0.00000 -0.00009 -0.00009 2.08754 D1 2.27150 0.00114 0.00000 0.01526 0.01522 2.28672 D2 -1.77628 -0.00070 0.00000 -0.02086 -0.02046 -1.79674 D3 0.12732 -0.00053 0.00000 -0.02141 -0.02177 0.10555 D4 -0.85301 0.00112 0.00000 0.01375 0.01371 -0.83929 D5 1.38240 -0.00072 0.00000 -0.02237 -0.02196 1.36044 D6 -2.99719 -0.00055 0.00000 -0.02291 -0.02328 -3.02046 D7 -3.11602 0.00008 0.00000 -0.00120 -0.00120 -3.11722 D8 0.02595 0.00003 0.00000 -0.00116 -0.00116 0.02479 D9 0.00901 0.00011 0.00000 0.00026 0.00026 0.00927 D10 -3.13220 0.00006 0.00000 0.00030 0.00030 -3.13190 D11 3.11956 -0.00007 0.00000 0.00170 0.00170 3.12126 D12 -0.03558 -0.00000 0.00000 0.00097 0.00097 -0.03461 D13 -0.00511 -0.00009 0.00000 0.00021 0.00021 -0.00490 D14 3.12294 -0.00002 0.00000 -0.00052 -0.00052 3.12242 D15 -2.19912 -0.00630 0.00000 0.00000 -0.00000 -2.19912 D16 -0.15532 -0.00224 0.00000 0.05202 0.05201 -0.10331 D17 1.87026 -0.00236 0.00000 0.05641 0.05648 1.92675 D18 1.83085 -0.00178 0.00000 0.05586 0.05589 1.88674 D19 -2.40854 0.00228 0.00000 0.10788 0.10790 -2.30064 D20 -0.38296 0.00216 0.00000 0.11227 0.11238 -0.27058 D21 -0.08244 -0.00190 0.00000 0.05583 0.05580 -0.02664 D22 1.96135 0.00216 0.00000 0.10786 0.10781 2.06916 D23 -2.29625 0.00204 0.00000 0.11225 0.11229 -2.18396 D24 3.11180 0.00034 0.00000 0.01848 0.01838 3.13018 D25 -1.07966 0.00063 0.00000 0.01858 0.01847 -1.06119 D26 1.02264 0.00063 0.00000 0.01848 0.01837 1.04101 D27 1.05209 -0.00043 0.00000 -0.01104 -0.01127 1.04082 D28 -3.13938 -0.00014 0.00000 -0.01094 -0.01118 3.13263 D29 -1.03707 -0.00014 0.00000 -0.01104 -0.01128 -1.04835 D30 -0.97907 -0.00047 0.00000 -0.01331 -0.01297 -0.99204 D31 1.11265 -0.00018 0.00000 -0.01322 -0.01288 1.09977 D32 -3.06823 -0.00018 0.00000 -0.01332 -0.01298 -3.08121 D33 -0.00691 -0.00006 0.00000 -0.00039 -0.00039 -0.00730 D34 3.13667 -0.00005 0.00000 -0.00030 -0.00030 3.13636 D35 3.13430 -0.00001 0.00000 -0.00043 -0.00043 3.13387 D36 -0.00531 0.00000 0.00000 -0.00034 -0.00034 -0.00565 D37 0.00077 -0.00000 0.00000 0.00005 0.00005 0.00082 D38 -3.13903 0.00001 0.00000 -0.00015 -0.00015 -3.13918 D39 3.14037 -0.00001 0.00000 -0.00004 -0.00004 3.14033 D40 0.00057 -0.00000 0.00000 -0.00024 -0.00024 0.00034 D41 0.00309 0.00001 0.00000 0.00042 0.00042 0.00351 D42 -3.13618 0.00001 0.00000 0.00048 0.00048 -3.13570 D43 -3.14030 0.00000 0.00000 0.00061 0.00061 -3.13968 D44 0.00362 -0.00000 0.00000 0.00067 0.00067 0.00429 D45 -0.00088 0.00003 0.00000 -0.00055 -0.00055 -0.00143 D46 -3.12895 -0.00004 0.00000 0.00018 0.00018 -3.12877 D47 3.13840 0.00004 0.00000 -0.00061 -0.00061 3.13779 D48 0.01033 -0.00003 0.00000 0.00012 0.00012 0.01045 Item Value Threshold Converged? Maximum Force 0.002143 0.000450 NO RMS Force 0.000707 0.000300 NO Maximum Displacement 0.153934 0.001800 NO RMS Displacement 0.026537 0.001200 NO Predicted change in Energy=-6.936569D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199769 0.229506 -0.377950 2 6 0 0.629975 0.796019 0.941182 3 6 0 2.084398 0.517582 1.372961 4 6 0 2.163954 -0.120363 2.761285 5 1 0 3.201972 -0.317361 3.037562 6 1 0 1.734106 0.534795 3.523252 7 1 0 1.626011 -1.071283 2.789783 8 6 0 -0.994765 -0.487100 -0.464557 9 6 0 -1.403670 -1.048446 -1.670246 10 6 0 -0.624186 -0.891808 -2.809741 11 6 0 0.566452 -0.171877 -2.736782 12 6 0 0.974725 0.382678 -1.532003 13 1 0 1.896569 0.950881 -1.489217 14 1 0 1.176073 -0.041492 -3.623054 15 1 0 -0.940836 -1.325731 -3.750632 16 1 0 -2.331751 -1.605597 -1.717269 17 1 0 -1.610800 -0.606488 0.419952 18 1 0 2.531684 -0.164252 0.645417 19 1 0 2.675230 1.432384 1.343833 20 35 0 0.260173 2.795900 0.984865 21 1 0 -0.055523 0.453080 1.711188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498708 0.000000 3 C 2.588534 1.542500 0.000000 4 C 3.719574 2.550612 1.529950 0.000000 5 H 4.580176 3.499942 2.171865 1.092070 0.000000 6 H 4.203187 2.820360 2.178705 1.092976 1.765416 7 H 3.709549 2.810023 2.177612 1.092906 1.764495 8 C 1.395685 2.502454 3.723856 4.529686 5.468660 9 C 2.423675 3.789105 4.886733 5.764351 6.626452 10 C 2.801758 4.300128 5.178590 6.277354 7.011449 11 C 2.420672 3.803719 4.435031 5.725680 6.349030 12 C 1.398519 2.531076 3.112618 4.483262 5.131433 13 H 2.152772 2.745011 2.900878 4.391563 4.878959 14 H 3.399604 4.672462 5.108599 6.460798 6.967365 15 H 3.885193 5.383530 6.229049 7.314212 8.016187 16 H 3.401466 4.648327 5.793080 6.517264 7.408782 17 H 2.147951 2.694398 3.978222 4.468437 5.486187 18 H 2.576850 2.150836 1.092832 2.148034 2.488993 19 H 3.246438 2.179485 1.089401 2.163699 2.491542 20 Br 2.906422 2.034253 2.944342 3.909557 4.749752 21 H 2.116520 1.086473 2.167446 2.521432 3.600572 6 7 8 9 10 6 H 0.000000 7 H 1.768940 0.000000 8 C 4.938991 4.219060 0.000000 9 C 6.270942 5.391785 1.391401 0.000000 10 C 6.906775 6.037405 2.408527 1.389453 0.000000 11 C 6.407093 5.698642 2.774847 2.405671 1.393285 12 C 5.114236 4.606084 2.403090 2.779206 2.411108 13 H 5.032333 4.740484 3.387851 3.862856 3.390205 14 H 7.191190 6.510560 3.858395 3.388582 2.150685 15 H 7.970337 7.030682 3.391829 2.149212 1.083436 16 H 6.969616 6.021868 2.146592 1.083496 2.149132 17 H 4.703339 4.038450 1.084486 2.146429 3.389060 18 H 3.067040 2.498250 3.711080 4.650925 4.735712 19 H 2.537961 3.075708 4.519243 5.645937 5.791389 20 Br 3.705197 4.480887 3.801812 4.959533 5.364728 21 H 2.548142 2.512888 2.549506 3.937788 4.750884 11 12 13 14 15 11 C 0.000000 12 C 1.387700 0.000000 13 H 2.141545 1.083736 0.000000 14 H 1.083566 2.143118 2.461134 0.000000 15 H 2.152020 3.392691 4.283437 2.479284 0.000000 16 H 3.390360 3.862686 4.946340 4.287571 2.479422 17 H 3.859312 3.387258 4.286253 4.942852 4.284850 18 H 3.911709 2.732108 2.490694 4.480245 5.721248 19 H 4.865390 3.502004 2.977303 5.393492 6.829108 20 Br 4.769922 3.559332 3.493275 5.488404 6.391807 21 H 4.534519 3.403624 3.781675 5.496869 5.812007 16 17 18 19 20 16 H 0.000000 17 H 2.466922 0.000000 18 H 5.595781 4.172120 0.000000 19 H 6.608293 4.835350 1.748610 0.000000 20 Br 5.778648 3.923762 3.746663 2.796522 0.000000 21 H 4.601487 2.282293 2.865416 2.924209 2.473058 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3725308 0.5723542 0.4809425 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 737.4533906800 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.04D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.007027 -0.004681 -0.033154 Rot= 0.999978 0.005542 0.001318 0.003465 Ang= 0.76 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83185229 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000651921 0.001892002 -0.001002687 2 6 -0.000740982 -0.002220898 0.001948934 3 6 -0.000227472 -0.002043395 -0.001874794 4 6 0.000067655 0.001824060 0.000846746 5 1 -0.000011950 0.000002588 0.000015380 6 1 0.000058319 -0.000005702 0.000039650 7 1 -0.000032380 0.000020779 0.000018055 8 6 -0.000027874 -0.000021845 -0.000039028 9 6 0.000032151 0.000048663 0.000122045 10 6 0.000045125 -0.000010655 -0.000063798 11 6 -0.000051298 -0.000019430 0.000002293 12 6 0.000016139 -0.000008831 -0.000024056 13 1 -0.000034295 -0.000004842 -0.000007087 14 1 0.000009416 -0.000002256 0.000002827 15 1 0.000002656 0.000017939 0.000000830 16 1 0.000001860 -0.000001637 -0.000007265 17 1 0.000005202 0.000007520 0.000017183 18 1 0.000112380 0.000260015 -0.000098537 19 1 -0.000046179 0.000221616 0.000172388 20 35 0.000190730 -0.000076767 -0.000158745 21 1 -0.000021125 0.000121074 0.000089666 ------------------------------------------------------------------- Cartesian Forces: Max 0.002220898 RMS 0.000647127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001948997 RMS 0.000328929 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 40 out of 61 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= -6.99D-04 DEPred=-6.94D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 1.3931D+00 8.0355D-01 Trust test= 1.01D+00 RLast= 2.68D-01 DXMaxT set to 8.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00189 0.00254 0.01247 0.01641 0.02036 Eigenvalues --- 0.02059 0.02186 0.02238 0.02297 0.02558 Eigenvalues --- 0.02714 0.02858 0.03359 0.04287 0.05178 Eigenvalues --- 0.05448 0.05493 0.07672 0.09797 0.10544 Eigenvalues --- 0.11884 0.12587 0.14062 0.14346 0.15154 Eigenvalues --- 0.15650 0.15893 0.15916 0.16227 0.16905 Eigenvalues --- 0.20450 0.21148 0.21873 0.22101 0.22577 Eigenvalues --- 0.22765 0.27841 0.29695 0.31658 0.32866 Eigenvalues --- 0.33733 0.34516 0.34728 0.34759 0.35163 Eigenvalues --- 0.35264 0.35453 0.35576 0.35596 0.35652 Eigenvalues --- 0.35989 0.42484 0.42648 0.46144 0.47293 Eigenvalues --- 0.483921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.06861447D-06 EMin= 1.88910536D-03 Quartic linear search produced a step of 0.08714. Iteration 1 RMS(Cart)= 0.00394778 RMS(Int)= 0.00002290 Iteration 2 RMS(Cart)= 0.00001663 RMS(Int)= 0.00001658 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001658 Iteration 1 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83215 -0.00002 0.00004 -0.00019 -0.00015 2.83199 R2 2.63746 -0.00003 0.00000 0.00007 0.00007 2.63753 R3 2.64282 0.00001 0.00001 -0.00012 -0.00012 2.64270 R4 2.91490 -0.00037 0.00041 -0.00175 -0.00134 2.91356 R5 3.84418 -0.00011 0.00013 0.00170 0.00182 3.84601 R6 2.05314 0.00004 -0.00005 0.00002 -0.00002 2.05311 R7 2.89119 0.00007 0.00001 0.00027 0.00028 2.89147 R8 2.06515 -0.00005 -0.00008 -0.00034 -0.00042 2.06473 R9 2.05867 0.00016 -0.00011 0.00072 0.00061 2.05928 R10 2.06371 -0.00001 0.00000 -0.00002 -0.00001 2.06370 R11 2.06542 0.00000 -0.00002 -0.00005 -0.00007 2.06535 R12 2.06529 -0.00000 -0.00003 0.00009 0.00006 2.06536 R13 2.62937 -0.00007 0.00002 -0.00025 -0.00023 2.62914 R14 2.04938 0.00001 -0.00000 0.00001 0.00001 2.04939 R15 2.62569 0.00005 -0.00003 0.00016 0.00013 2.62581 R16 2.04751 -0.00000 -0.00000 0.00000 0.00000 2.04751 R17 2.63293 -0.00005 0.00002 -0.00015 -0.00013 2.63280 R18 2.04740 -0.00001 -0.00000 -0.00002 -0.00002 2.04738 R19 2.62237 -0.00000 -0.00002 0.00009 0.00007 2.62245 R20 2.04764 0.00000 -0.00000 0.00000 0.00000 2.04764 R21 2.04796 -0.00003 0.00000 -0.00014 -0.00014 2.04783 A1 2.08792 -0.00009 0.00000 -0.00062 -0.00062 2.08730 A2 2.12452 0.00009 0.00002 0.00053 0.00055 2.12507 A3 2.07064 -0.00000 -0.00002 0.00009 0.00007 2.07071 A4 2.03623 0.00018 0.00002 0.00101 0.00098 2.03721 A5 1.91594 -0.00074 -0.00355 -0.00030 -0.00385 1.91209 A6 1.90009 0.00067 0.00340 -0.00077 0.00262 1.90271 A7 1.92075 -0.00030 0.00009 -0.00285 -0.00281 1.91795 A8 1.91723 0.00008 0.00031 0.00231 0.00258 1.91981 A9 1.75218 0.00011 -0.00017 0.00057 0.00044 1.75263 A10 1.95876 -0.00001 -0.00034 0.00029 -0.00010 1.95867 A11 1.88829 0.00001 0.00035 0.00255 0.00286 1.89115 A12 1.93084 -0.00003 0.00031 -0.00264 -0.00239 1.92845 A13 1.89935 0.00084 0.00365 0.00015 0.00380 1.90316 A14 1.92432 -0.00076 -0.00373 0.00003 -0.00370 1.92062 A15 1.85891 -0.00002 0.00002 -0.00032 -0.00025 1.85866 A16 1.93286 0.00001 -0.00004 0.00001 -0.00003 1.93283 A17 1.94145 0.00005 -0.00008 -0.00020 -0.00028 1.94117 A18 1.93999 0.00000 0.00010 0.00076 0.00086 1.94085 A19 1.88134 -0.00005 0.00007 -0.00048 -0.00041 1.88094 A20 1.88000 0.00000 -0.00003 -0.00001 -0.00004 1.87996 A21 1.88577 -0.00002 -0.00002 -0.00011 -0.00013 1.88564 A22 2.10882 -0.00001 0.00002 -0.00001 0.00001 2.10883 A23 2.08528 -0.00001 0.00001 -0.00023 -0.00023 2.08506 A24 2.08908 0.00002 -0.00003 0.00024 0.00022 2.08930 A25 2.09474 0.00003 -0.00001 0.00003 0.00002 2.09476 A26 2.09069 -0.00000 -0.00001 0.00012 0.00011 2.09080 A27 2.09776 -0.00002 0.00002 -0.00015 -0.00013 2.09762 A28 2.08830 -0.00002 0.00000 -0.00009 -0.00009 2.08821 A29 2.09797 0.00002 -0.00000 0.00014 0.00014 2.09811 A30 2.09691 0.00000 -0.00000 -0.00005 -0.00005 2.09686 A31 2.09829 0.00000 0.00000 0.00013 0.00013 2.09842 A32 2.09454 0.00001 -0.00001 0.00001 0.00000 2.09454 A33 2.09036 -0.00001 0.00000 -0.00014 -0.00014 2.09022 A34 2.10555 0.00000 0.00001 -0.00015 -0.00014 2.10541 A35 2.09001 0.00000 -0.00000 0.00025 0.00025 2.09025 A36 2.08754 -0.00000 -0.00001 -0.00010 -0.00011 2.08743 D1 2.28672 0.00057 0.00133 0.00334 0.00467 2.29138 D2 -1.79674 -0.00035 -0.00178 -0.00004 -0.00179 -1.79853 D3 0.10555 -0.00024 -0.00190 0.00009 -0.00184 0.10370 D4 -0.83929 0.00057 0.00119 0.00361 0.00480 -0.83449 D5 1.36044 -0.00035 -0.00191 0.00022 -0.00165 1.35878 D6 -3.02046 -0.00024 -0.00203 0.00036 -0.00171 -3.02217 D7 -3.11722 0.00000 -0.00010 -0.00012 -0.00023 -3.11745 D8 0.02479 -0.00000 -0.00010 -0.00010 -0.00020 0.02460 D9 0.00927 0.00000 0.00002 -0.00038 -0.00035 0.00891 D10 -3.13190 -0.00000 0.00003 -0.00035 -0.00032 -3.13223 D11 3.12126 -0.00000 0.00015 0.00017 0.00032 3.12158 D12 -0.03461 -0.00001 0.00008 -0.00037 -0.00028 -0.03489 D13 -0.00490 -0.00000 0.00002 0.00044 0.00046 -0.00444 D14 3.12242 -0.00001 -0.00005 -0.00010 -0.00014 3.12228 D15 -2.19912 -0.00195 -0.00000 0.00000 -0.00000 -2.19912 D16 -0.10331 -0.00090 0.00453 0.00205 0.00658 -0.09673 D17 1.92675 -0.00094 0.00492 0.00170 0.00663 1.93337 D18 1.88674 -0.00081 0.00487 0.00212 0.00699 1.89373 D19 -2.30064 0.00024 0.00940 0.00417 0.01357 -2.28707 D20 -0.27058 0.00021 0.00979 0.00382 0.01361 -0.25697 D21 -0.02664 -0.00083 0.00486 0.00172 0.00658 -0.02006 D22 2.06916 0.00022 0.00939 0.00377 0.01317 2.08233 D23 -2.18396 0.00019 0.00978 0.00342 0.01321 -2.17075 D24 3.13018 0.00038 0.00160 -0.00702 -0.00542 3.12476 D25 -1.06119 0.00036 0.00161 -0.00774 -0.00614 -1.06733 D26 1.04101 0.00037 0.00160 -0.00751 -0.00592 1.03510 D27 1.04082 -0.00019 -0.00098 -0.01048 -0.01148 1.02933 D28 3.13263 -0.00021 -0.00097 -0.01120 -0.01220 3.12043 D29 -1.04835 -0.00020 -0.00098 -0.01097 -0.01198 -1.06033 D30 -0.99204 -0.00022 -0.00113 -0.01020 -0.01130 -1.00334 D31 1.09977 -0.00024 -0.00112 -0.01093 -0.01202 1.08776 D32 -3.08121 -0.00023 -0.00113 -0.01069 -0.01179 -3.09300 D33 -0.00730 -0.00000 -0.00003 0.00012 0.00009 -0.00721 D34 3.13636 -0.00000 -0.00003 0.00010 0.00007 3.13643 D35 3.13387 -0.00000 -0.00004 0.00010 0.00006 3.13392 D36 -0.00565 0.00000 -0.00003 0.00007 0.00004 -0.00561 D37 0.00082 0.00000 0.00000 0.00007 0.00008 0.00089 D38 -3.13918 0.00001 -0.00001 0.00029 0.00028 -3.13890 D39 3.14033 -0.00000 -0.00000 0.00010 0.00010 3.14042 D40 0.00034 0.00001 -0.00002 0.00032 0.00030 0.00063 D41 0.00351 0.00000 0.00004 -0.00001 0.00003 0.00354 D42 -3.13570 0.00000 0.00004 -0.00011 -0.00007 -3.13577 D43 -3.13968 -0.00001 0.00005 -0.00023 -0.00017 -3.13986 D44 0.00429 -0.00001 0.00006 -0.00033 -0.00027 0.00402 D45 -0.00143 -0.00000 -0.00005 -0.00025 -0.00030 -0.00173 D46 -3.12877 0.00001 0.00002 0.00028 0.00030 -3.12847 D47 3.13779 -0.00000 -0.00005 -0.00015 -0.00020 3.13758 D48 0.01045 0.00001 0.00001 0.00038 0.00039 0.01084 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.017604 0.001800 NO RMS Displacement 0.003947 0.001200 NO Predicted change in Energy=-8.530128D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199605 0.227658 -0.377576 2 6 0 0.629145 0.792794 0.942272 3 6 0 2.083789 0.518623 1.373495 4 6 0 2.165239 -0.121433 2.760901 5 1 0 3.203521 -0.320476 3.034686 6 1 0 1.738664 0.533857 3.524538 7 1 0 1.625617 -1.071412 2.790259 8 6 0 -0.995879 -0.487335 -0.464991 9 6 0 -1.405058 -1.047474 -1.671006 10 6 0 -0.624882 -0.891391 -2.810187 11 6 0 0.566712 -0.173271 -2.736299 12 6 0 0.975433 0.380070 -1.531069 13 1 0 1.897921 0.947058 -1.487876 14 1 0 1.176952 -0.043331 -3.622211 15 1 0 -0.941789 -1.324143 -3.751519 16 1 0 -2.333876 -1.603333 -1.718781 17 1 0 -1.612251 -0.606206 0.419357 18 1 0 2.538088 -0.154936 0.642933 19 1 0 2.667966 1.438271 1.351568 20 35 0 0.261792 2.794260 0.978310 21 1 0 -0.057149 0.453176 1.713024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498626 0.000000 3 C 2.588641 1.541789 0.000000 4 C 3.719627 2.550061 1.530099 0.000000 5 H 4.579028 3.499283 2.171968 1.092065 0.000000 6 H 4.205824 2.822442 2.178607 1.092937 1.765119 7 H 3.708945 2.807717 2.178383 1.092939 1.764492 8 C 1.395721 2.501963 3.725096 4.531328 5.469054 9 C 2.423606 3.788639 4.888118 5.765967 6.626543 10 C 2.801722 4.300001 5.179598 6.278108 7.010361 11 C 2.420555 3.803822 4.435160 5.725137 6.346550 12 C 1.398457 2.531338 3.111935 4.481981 5.128476 13 H 2.152808 2.745762 2.899232 4.389219 4.874916 14 H 3.399455 4.672654 5.108348 6.459639 6.964056 15 H 3.885146 5.383394 6.230223 7.315173 8.015206 16 H 3.401453 4.647808 5.794880 6.519634 7.409720 17 H 2.147849 2.693417 3.979489 4.470713 5.487555 18 H 2.579985 2.152176 1.092608 2.150797 2.488110 19 H 3.247819 2.177373 1.089722 2.161395 2.492568 20 Br 2.903401 2.035218 2.941830 3.911778 4.752266 21 H 2.118345 1.086461 2.168681 2.523337 3.602402 6 7 8 9 10 6 H 0.000000 7 H 1.768851 0.000000 8 C 4.943369 4.220194 0.000000 9 C 6.275131 5.393371 1.391278 0.000000 10 C 6.909878 6.038389 2.408494 1.389521 0.000000 11 C 6.408711 5.698314 2.774737 2.405609 1.393216 12 C 5.115206 4.604716 2.403119 2.779244 2.411174 13 H 5.031937 4.738228 3.387899 3.862818 3.390123 14 H 7.191987 6.509840 3.858286 3.388551 2.150626 15 H 7.973581 7.032091 3.391820 2.149348 1.083426 16 H 6.974637 6.024281 2.146550 1.083496 2.149114 17 H 4.708559 4.039973 1.084489 2.146454 3.389127 18 H 3.068740 2.506700 3.718455 4.658255 4.740336 19 H 2.530487 3.074871 4.520133 5.648398 5.795720 20 Br 3.711314 4.481808 3.799174 4.955420 5.359377 21 H 2.552065 2.513266 2.551377 3.939603 4.752853 11 12 13 14 15 11 C 0.000000 12 C 1.387738 0.000000 13 H 2.141451 1.083663 0.000000 14 H 1.083567 2.143071 2.460904 0.000000 15 H 2.151919 3.392710 4.283269 2.479166 0.000000 16 H 3.390255 3.862725 4.946303 4.287489 2.479491 17 H 3.859207 3.387183 4.286196 4.942747 4.284992 18 H 3.912271 2.730276 2.482851 4.478459 5.726063 19 H 4.870625 3.506287 2.982734 5.399698 6.833942 20 Br 4.764193 3.554515 3.488717 5.482174 6.386011 21 H 4.536310 3.405247 3.783117 5.498568 5.814007 16 17 18 19 20 16 H 0.000000 17 H 2.467111 0.000000 18 H 5.604604 4.180783 0.000000 19 H 6.610357 4.834166 1.748525 0.000000 20 Br 5.775000 3.922708 3.740556 2.787059 0.000000 21 H 4.603260 2.283464 2.872307 2.920156 2.474308 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3716864 0.5731902 0.4814331 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 737.6369150988 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.04D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.000443 -0.001404 -0.002722 Rot= 1.000000 0.000443 0.000111 0.000372 Ang= 0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83186041 A.U. after 9 cycles NFock= 9 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000542817 0.001457382 -0.000729217 2 6 -0.000708870 -0.001541014 0.001360666 3 6 0.000127335 -0.001368285 -0.001274121 4 6 0.000090741 0.001459900 0.000681748 5 1 -0.000001192 0.000006762 0.000005078 6 1 -0.000013051 0.000012045 -0.000007882 7 1 0.000002418 -0.000003502 0.000001150 8 6 0.000001032 -0.000009644 -0.000020493 9 6 -0.000001696 0.000009586 0.000015865 10 6 0.000007451 -0.000005128 -0.000021496 11 6 0.000001043 0.000003329 0.000016302 12 6 -0.000015940 -0.000020845 -0.000049559 13 1 -0.000000031 0.000010073 0.000004965 14 1 0.000006938 -0.000000032 0.000000788 15 1 -0.000004546 0.000002488 0.000005616 16 1 -0.000002773 0.000000464 0.000000300 17 1 -0.000007372 -0.000003641 -0.000001320 18 1 -0.000011273 -0.000010565 -0.000013212 19 1 -0.000011552 -0.000048860 0.000004743 20 35 -0.000020216 0.000028076 0.000006510 21 1 0.000018735 0.000021410 0.000013570 ------------------------------------------------------------------- Cartesian Forces: Max 0.001541014 RMS 0.000468126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001536732 RMS 0.000253389 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 40 out of 61 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= -8.12D-06 DEPred=-8.53D-06 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 4.45D-02 DXNew= 1.3931D+00 1.3350D-01 Trust test= 9.52D-01 RLast= 4.45D-02 DXMaxT set to 8.28D-01 ITU= 1 1 0 Eigenvalues --- 0.00192 0.00260 0.01208 0.01641 0.02036 Eigenvalues --- 0.02059 0.02185 0.02239 0.02297 0.02559 Eigenvalues --- 0.02714 0.02858 0.03361 0.04286 0.05199 Eigenvalues --- 0.05459 0.05501 0.07672 0.09827 0.10560 Eigenvalues --- 0.11882 0.12588 0.14063 0.14347 0.15154 Eigenvalues --- 0.15655 0.15892 0.15916 0.16227 0.16953 Eigenvalues --- 0.20623 0.21183 0.21945 0.22110 0.22565 Eigenvalues --- 0.22764 0.27790 0.29696 0.31656 0.32858 Eigenvalues --- 0.33740 0.34538 0.34728 0.34775 0.35176 Eigenvalues --- 0.35264 0.35453 0.35576 0.35596 0.35652 Eigenvalues --- 0.35987 0.42489 0.42644 0.46144 0.47293 Eigenvalues --- 0.483791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.73054316D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90505 0.09495 Iteration 1 RMS(Cart)= 0.00183361 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83199 -0.00001 0.00001 -0.00009 -0.00008 2.83192 R2 2.63753 0.00001 -0.00001 0.00000 -0.00000 2.63753 R3 2.64270 0.00002 0.00001 0.00006 0.00007 2.64277 R4 2.91356 -0.00000 0.00013 -0.00006 0.00007 2.91362 R5 3.84601 0.00003 -0.00017 0.00029 0.00011 3.84612 R6 2.05311 -0.00001 0.00000 -0.00004 -0.00004 2.05307 R7 2.89147 0.00000 -0.00003 0.00002 -0.00000 2.89147 R8 2.06473 0.00001 0.00004 0.00000 0.00004 2.06477 R9 2.05928 -0.00005 -0.00006 -0.00009 -0.00015 2.05913 R10 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R11 2.06535 0.00001 0.00001 0.00002 0.00003 2.06538 R12 2.06536 0.00000 -0.00001 0.00001 -0.00000 2.06535 R13 2.62914 -0.00001 0.00002 0.00001 0.00004 2.62917 R14 2.04939 0.00000 -0.00000 0.00001 0.00001 2.04940 R15 2.62581 0.00001 -0.00001 0.00000 -0.00001 2.62580 R16 2.04751 0.00000 -0.00000 0.00000 0.00000 2.04752 R17 2.63280 -0.00000 0.00001 0.00001 0.00002 2.63282 R18 2.04738 -0.00000 0.00000 -0.00001 -0.00001 2.04737 R19 2.62245 -0.00002 -0.00001 -0.00006 -0.00007 2.62238 R20 2.04764 0.00000 -0.00000 0.00001 0.00001 2.04765 R21 2.04783 0.00001 0.00001 0.00001 0.00003 2.04785 A1 2.08730 0.00002 0.00006 0.00006 0.00012 2.08742 A2 2.12507 0.00000 -0.00005 0.00002 -0.00003 2.12503 A3 2.07071 -0.00002 -0.00001 -0.00008 -0.00009 2.07062 A4 2.03721 -0.00004 -0.00009 -0.00029 -0.00039 2.03683 A5 1.91209 -0.00056 0.00037 -0.00020 0.00017 1.91226 A6 1.90271 0.00060 -0.00025 0.00056 0.00031 1.90302 A7 1.91795 -0.00001 0.00027 0.00002 0.00029 1.91824 A8 1.91981 0.00004 -0.00024 0.00010 -0.00015 1.91966 A9 1.75263 -0.00002 -0.00004 -0.00016 -0.00020 1.75243 A10 1.95867 -0.00002 0.00001 -0.00002 -0.00001 1.95866 A11 1.89115 -0.00002 -0.00027 0.00007 -0.00020 1.89095 A12 1.92845 0.00004 0.00023 -0.00011 0.00012 1.92857 A13 1.90316 0.00063 -0.00036 0.00051 0.00015 1.90331 A14 1.92062 -0.00060 0.00035 -0.00042 -0.00007 1.92055 A15 1.85866 -0.00000 0.00002 -0.00002 0.00000 1.85866 A16 1.93283 0.00001 0.00000 0.00007 0.00007 1.93290 A17 1.94117 -0.00003 0.00003 -0.00027 -0.00025 1.94092 A18 1.94085 0.00001 -0.00008 0.00016 0.00008 1.94093 A19 1.88094 0.00001 0.00004 -0.00002 0.00002 1.88095 A20 1.87996 -0.00000 0.00000 0.00005 0.00006 1.88002 A21 1.88564 0.00001 0.00001 0.00002 0.00003 1.88567 A22 2.10883 0.00001 -0.00000 0.00002 0.00002 2.10884 A23 2.08506 0.00001 0.00002 0.00004 0.00006 2.08512 A24 2.08930 -0.00001 -0.00002 -0.00006 -0.00008 2.08922 A25 2.09476 0.00001 -0.00000 0.00004 0.00004 2.09479 A26 2.09080 -0.00000 -0.00001 -0.00002 -0.00003 2.09077 A27 2.09762 -0.00000 0.00001 -0.00002 -0.00001 2.09762 A28 2.08821 -0.00001 0.00001 -0.00005 -0.00004 2.08817 A29 2.09811 -0.00000 -0.00001 -0.00001 -0.00002 2.09809 A30 2.09686 0.00001 0.00000 0.00006 0.00006 2.09693 A31 2.09842 0.00000 -0.00001 0.00001 -0.00000 2.09842 A32 2.09454 0.00001 -0.00000 0.00004 0.00004 2.09458 A33 2.09022 -0.00001 0.00001 -0.00005 -0.00004 2.09018 A34 2.10541 0.00002 0.00001 0.00007 0.00008 2.10549 A35 2.09025 -0.00002 -0.00002 -0.00011 -0.00013 2.09012 A36 2.08743 -0.00000 0.00001 0.00004 0.00005 2.08748 D1 2.29138 0.00035 -0.00044 -0.00263 -0.00308 2.28831 D2 -1.79853 -0.00018 0.00017 -0.00301 -0.00284 -1.80137 D3 0.10370 -0.00018 0.00018 -0.00302 -0.00284 0.10086 D4 -0.83449 0.00035 -0.00046 -0.00251 -0.00297 -0.83746 D5 1.35878 -0.00018 0.00016 -0.00289 -0.00273 1.35605 D6 -3.02217 -0.00018 0.00016 -0.00289 -0.00273 -3.02490 D7 -3.11745 -0.00000 0.00002 0.00015 0.00017 -3.11728 D8 0.02460 -0.00000 0.00002 0.00017 0.00019 0.02478 D9 0.00891 -0.00000 0.00003 0.00003 0.00006 0.00898 D10 -3.13223 0.00000 0.00003 0.00005 0.00008 -3.13215 D11 3.12158 0.00000 -0.00003 -0.00021 -0.00024 3.12133 D12 -0.03489 -0.00000 0.00003 -0.00047 -0.00045 -0.03534 D13 -0.00444 -0.00000 -0.00004 -0.00009 -0.00014 -0.00458 D14 3.12228 -0.00000 0.00001 -0.00035 -0.00034 3.12194 D15 -2.19912 -0.00154 0.00000 0.00000 0.00000 -2.19912 D16 -0.09673 -0.00078 -0.00063 0.00068 0.00005 -0.09668 D17 1.93337 -0.00077 -0.00063 0.00064 0.00001 1.93338 D18 1.89373 -0.00073 -0.00066 0.00049 -0.00017 1.89355 D19 -2.28707 0.00003 -0.00129 0.00117 -0.00012 -2.28719 D20 -0.25697 0.00004 -0.00129 0.00113 -0.00016 -0.25713 D21 -0.02006 -0.00072 -0.00063 0.00061 -0.00001 -0.02007 D22 2.08233 0.00004 -0.00125 0.00129 0.00004 2.08237 D23 -2.17075 0.00005 -0.00125 0.00125 -0.00000 -2.17075 D24 3.12476 0.00027 0.00051 0.00144 0.00195 3.12671 D25 -1.06733 0.00027 0.00058 0.00127 0.00186 -1.06547 D26 1.03510 0.00026 0.00056 0.00122 0.00178 1.03688 D27 1.02933 -0.00012 0.00109 0.00101 0.00210 1.03144 D28 3.12043 -0.00012 0.00116 0.00085 0.00201 3.12244 D29 -1.06033 -0.00012 0.00114 0.00080 0.00193 -1.05839 D30 -1.00334 -0.00013 0.00107 0.00098 0.00205 -1.00129 D31 1.08776 -0.00013 0.00114 0.00082 0.00196 1.08971 D32 -3.09300 -0.00014 0.00112 0.00076 0.00188 -3.09112 D33 -0.00721 0.00000 -0.00001 0.00006 0.00005 -0.00717 D34 3.13643 0.00000 -0.00001 0.00010 0.00010 3.13653 D35 3.13392 0.00000 -0.00001 0.00004 0.00003 3.13395 D36 -0.00561 -0.00000 -0.00000 0.00008 0.00008 -0.00553 D37 0.00089 -0.00000 -0.00001 -0.00008 -0.00009 0.00081 D38 -3.13890 0.00000 -0.00003 0.00005 0.00003 -3.13887 D39 3.14042 -0.00000 -0.00001 -0.00013 -0.00014 3.14029 D40 0.00063 0.00000 -0.00003 0.00001 -0.00002 0.00061 D41 0.00354 -0.00000 -0.00000 0.00002 0.00001 0.00355 D42 -3.13577 0.00000 0.00001 0.00008 0.00008 -3.13569 D43 -3.13986 -0.00000 0.00002 -0.00012 -0.00010 -3.13996 D44 0.00402 -0.00000 0.00003 -0.00006 -0.00003 0.00399 D45 -0.00173 0.00000 0.00003 0.00007 0.00010 -0.00163 D46 -3.12847 0.00001 -0.00003 0.00033 0.00030 -3.12817 D47 3.13758 0.00000 0.00002 0.00001 0.00003 3.13761 D48 0.01084 0.00000 -0.00004 0.00027 0.00024 0.01108 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.006019 0.001800 NO RMS Displacement 0.001834 0.001200 NO Predicted change in Energy=-1.298407D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199811 0.228326 -0.377685 2 6 0 0.629650 0.793765 0.941890 3 6 0 2.083834 0.517424 1.373406 4 6 0 2.164094 -0.121915 2.761211 5 1 0 3.202122 -0.320747 3.036101 6 1 0 1.736790 0.533956 3.523962 7 1 0 1.624414 -1.071858 2.790696 8 6 0 -0.994839 -0.488133 -0.464474 9 6 0 -1.404036 -1.048707 -1.670303 10 6 0 -0.624724 -0.891672 -2.809937 11 6 0 0.566016 -0.172047 -2.736700 12 6 0 0.974695 0.381776 -1.531720 13 1 0 1.896352 0.950181 -1.489034 14 1 0 1.175598 -0.041251 -3.622944 15 1 0 -0.941712 -1.324755 -3.751084 16 1 0 -2.332251 -1.605621 -1.717559 17 1 0 -1.610617 -0.607845 0.420181 18 1 0 2.536906 -0.157316 0.643137 19 1 0 2.669609 1.435950 1.351013 20 35 0 0.264978 2.795802 0.976808 21 1 0 -0.057131 0.455714 1.712864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498586 0.000000 3 C 2.588327 1.541824 0.000000 4 C 3.719374 2.550081 1.530098 0.000000 5 H 4.579223 3.499352 2.172016 1.092063 0.000000 6 H 4.204588 2.821410 2.178440 1.092952 1.765141 7 H 3.709260 2.808592 2.178439 1.092939 1.764526 8 C 1.395720 2.502017 3.723866 4.529682 5.467772 9 C 2.423634 3.788685 4.886938 5.764443 6.625470 10 C 2.801804 4.300042 5.179015 6.277557 7.010483 11 C 2.420611 3.803796 4.435325 5.725678 6.347944 12 C 1.398495 2.531311 3.112611 4.483038 5.130298 13 H 2.152771 2.745613 2.901033 4.391544 4.878231 14 H 3.399491 4.672581 5.108867 6.460732 6.966189 15 H 3.885223 5.383429 6.229602 7.314563 8.015315 16 H 3.401465 4.647857 5.793374 6.517505 7.407932 17 H 2.147888 2.693601 3.977918 4.468220 5.485245 18 H 2.579304 2.152076 1.092631 2.150926 2.489076 19 H 3.247561 2.177433 1.089644 2.161284 2.491802 20 Br 2.903589 2.035278 2.942199 3.912008 4.751882 21 H 2.118518 1.086438 2.168587 2.523197 3.602301 6 7 8 9 10 6 H 0.000000 7 H 1.768882 0.000000 8 C 4.941061 4.218691 0.000000 9 C 6.272957 5.391898 1.391297 0.000000 10 C 6.908505 6.038061 2.408532 1.389516 0.000000 11 C 6.408200 5.699296 2.774741 2.405585 1.393229 12 C 5.115062 4.606351 2.403086 2.779181 2.411152 13 H 5.032775 4.741169 3.387839 3.862767 3.390137 14 H 7.191944 6.511403 3.858294 3.388552 2.150664 15 H 7.972168 7.031632 3.391838 2.149325 1.083420 16 H 6.971973 6.021998 2.146549 1.083499 2.149107 17 H 4.705560 4.037335 1.084494 2.146429 3.389130 18 H 3.068745 2.506201 3.716109 4.655921 4.739082 19 H 2.530900 3.074772 4.519543 5.647695 5.795167 20 Br 3.710818 4.482973 3.801139 4.957121 5.359895 21 H 2.550362 2.514516 2.551655 3.939956 4.753245 11 12 13 14 15 11 C 0.000000 12 C 1.387702 0.000000 13 H 2.141462 1.083677 0.000000 14 H 1.083571 2.143019 2.460893 0.000000 15 H 2.151965 3.392704 4.283317 2.479274 0.000000 16 H 3.390241 3.862664 4.946254 4.287511 2.479457 17 H 3.859216 3.387197 4.286184 4.942760 4.284955 18 H 3.912533 2.731506 2.486566 4.479517 5.724759 19 H 4.870334 3.506303 2.983247 5.399485 6.833339 20 Br 4.763286 3.553017 3.485409 5.480494 6.386552 21 H 4.536630 3.405504 3.783218 5.498858 5.814403 16 17 18 19 20 16 H 0.000000 17 H 2.467031 0.000000 18 H 5.601710 4.177874 0.000000 19 H 6.609530 4.833620 1.748484 0.000000 20 Br 5.777347 3.925876 3.740842 2.787737 0.000000 21 H 4.603594 2.283749 2.872133 2.920087 2.474175 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3716623 0.5731592 0.4813884 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 737.6233457463 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.04D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.000886 0.001508 -0.000309 Rot= 1.000000 0.000191 0.000011 0.000349 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83186050 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000500800 0.001453247 -0.000781723 2 6 -0.000691350 -0.001528098 0.001381295 3 6 0.000110499 -0.001399095 -0.001287397 4 6 0.000078300 0.001477693 0.000682056 5 1 -0.000002111 -0.000000247 -0.000000420 6 1 0.000001430 0.000000552 0.000001522 7 1 -0.000002853 0.000002436 0.000001007 8 6 -0.000000916 0.000000663 -0.000004596 9 6 0.000001135 0.000004275 0.000007013 10 6 -0.000001216 -0.000003124 -0.000004253 11 6 0.000000238 0.000000197 0.000003492 12 6 0.000002246 -0.000004307 -0.000006552 13 1 0.000002459 -0.000002126 0.000001890 14 1 0.000001970 -0.000000750 0.000000500 15 1 -0.000000935 0.000001939 0.000001133 16 1 -0.000000913 -0.000000558 0.000000433 17 1 -0.000001920 0.000000180 -0.000000354 18 1 -0.000002143 -0.000000746 0.000003401 19 1 0.000003525 0.000006641 -0.000001086 20 35 0.000005418 -0.000002819 0.000003516 21 1 -0.000003662 -0.000005951 -0.000000878 ------------------------------------------------------------------- Cartesian Forces: Max 0.001528098 RMS 0.000471021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001532240 RMS 0.000252380 Search for a local minimum. Step number 4 out of a maximum of 115 on scan point 40 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.60D-08 DEPred=-1.30D-07 R= 7.39D-01 Trust test= 7.39D-01 RLast= 9.22D-03 DXMaxT set to 8.28D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00236 0.00270 0.01234 0.01641 0.02050 Eigenvalues --- 0.02057 0.02184 0.02240 0.02299 0.02559 Eigenvalues --- 0.02714 0.02859 0.03363 0.04280 0.05170 Eigenvalues --- 0.05424 0.05499 0.07674 0.09741 0.10538 Eigenvalues --- 0.11838 0.12586 0.14057 0.14336 0.15144 Eigenvalues --- 0.15622 0.15885 0.15913 0.16223 0.17117 Eigenvalues --- 0.20774 0.21118 0.21885 0.22090 0.22570 Eigenvalues --- 0.22790 0.27654 0.29697 0.31627 0.32779 Eigenvalues --- 0.33754 0.34557 0.34725 0.34824 0.35185 Eigenvalues --- 0.35279 0.35457 0.35576 0.35590 0.35651 Eigenvalues --- 0.35981 0.42477 0.42623 0.46084 0.47299 Eigenvalues --- 0.483291000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.79041531D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.70548 0.27664 0.01788 Iteration 1 RMS(Cart)= 0.00056729 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83192 -0.00000 0.00003 -0.00003 -0.00001 2.83191 R2 2.63753 0.00000 -0.00000 0.00001 0.00001 2.63754 R3 2.64277 0.00000 -0.00002 0.00002 0.00000 2.64278 R4 2.91362 -0.00001 0.00000 -0.00004 -0.00004 2.91358 R5 3.84612 -0.00000 -0.00007 0.00008 0.00002 3.84614 R6 2.05307 0.00000 0.00001 0.00000 0.00001 2.05308 R7 2.89147 0.00001 -0.00000 0.00003 0.00002 2.89149 R8 2.06477 -0.00000 -0.00001 -0.00000 -0.00001 2.06477 R9 2.05913 0.00001 0.00003 -0.00002 0.00002 2.05915 R10 2.06370 -0.00000 0.00000 -0.00001 -0.00000 2.06369 R11 2.06538 0.00000 -0.00001 0.00001 -0.00000 2.06538 R12 2.06535 -0.00000 -0.00000 -0.00000 -0.00000 2.06535 R13 2.62917 -0.00000 -0.00001 -0.00001 -0.00002 2.62915 R14 2.04940 0.00000 -0.00000 0.00001 0.00000 2.04940 R15 2.62580 0.00000 0.00000 0.00001 0.00001 2.62582 R16 2.04752 0.00000 -0.00000 0.00000 0.00000 2.04752 R17 2.63282 0.00000 -0.00000 0.00000 -0.00000 2.63282 R18 2.04737 -0.00000 0.00000 -0.00001 -0.00000 2.04736 R19 2.62238 -0.00000 0.00002 -0.00002 0.00000 2.62238 R20 2.04765 0.00000 -0.00000 0.00000 0.00000 2.04765 R21 2.04785 0.00000 -0.00001 0.00000 -0.00000 2.04785 A1 2.08742 0.00000 -0.00003 0.00003 0.00000 2.08743 A2 2.12503 -0.00000 0.00000 0.00000 0.00000 2.12504 A3 2.07062 -0.00000 0.00003 -0.00003 -0.00001 2.07062 A4 2.03683 0.00001 0.00010 0.00001 0.00010 2.03693 A5 1.91226 -0.00055 0.00002 -0.00000 0.00002 1.91228 A6 1.90302 0.00055 -0.00014 0.00007 -0.00007 1.90295 A7 1.91824 -0.00006 -0.00003 -0.00002 -0.00005 1.91818 A8 1.91966 0.00005 -0.00000 -0.00001 -0.00001 1.91965 A9 1.75243 0.00000 0.00005 -0.00005 0.00000 1.75243 A10 1.95866 -0.00001 0.00000 -0.00005 -0.00004 1.95861 A11 1.89095 -0.00001 0.00001 -0.00000 0.00000 1.89096 A12 1.92857 0.00003 0.00001 0.00002 0.00003 1.92860 A13 1.90331 0.00062 -0.00011 0.00006 -0.00005 1.90326 A14 1.92055 -0.00059 0.00009 -0.00005 0.00004 1.92059 A15 1.85866 -0.00000 0.00000 0.00002 0.00002 1.85869 A16 1.93290 -0.00000 -0.00002 0.00002 0.00000 1.93290 A17 1.94092 0.00000 0.00008 -0.00007 0.00001 1.94093 A18 1.94093 -0.00000 -0.00004 0.00002 -0.00001 1.94092 A19 1.88095 -0.00000 0.00000 -0.00001 -0.00000 1.88095 A20 1.88002 0.00000 -0.00002 0.00003 0.00001 1.88003 A21 1.88567 -0.00000 -0.00001 -0.00000 -0.00001 1.88566 A22 2.10884 0.00000 -0.00001 0.00001 0.00000 2.10885 A23 2.08512 0.00000 -0.00001 0.00002 0.00000 2.08512 A24 2.08922 -0.00000 0.00002 -0.00003 -0.00001 2.08922 A25 2.09479 0.00000 -0.00001 0.00002 0.00000 2.09480 A26 2.09077 -0.00000 0.00001 -0.00001 -0.00000 2.09077 A27 2.09762 -0.00000 0.00000 -0.00001 -0.00000 2.09762 A28 2.08817 -0.00000 0.00001 -0.00002 -0.00000 2.08817 A29 2.09809 0.00000 0.00000 -0.00000 0.00000 2.09809 A30 2.09693 0.00000 -0.00002 0.00002 0.00000 2.09693 A31 2.09842 0.00000 -0.00000 0.00000 -0.00000 2.09842 A32 2.09458 0.00000 -0.00001 0.00002 0.00001 2.09459 A33 2.09018 -0.00000 0.00001 -0.00002 -0.00001 2.09017 A34 2.10549 0.00000 -0.00002 0.00003 0.00001 2.10549 A35 2.09012 -0.00000 0.00004 -0.00003 0.00001 2.09012 A36 2.08748 0.00000 -0.00001 0.00000 -0.00001 2.08747 D1 2.28831 0.00038 0.00082 0.00012 0.00094 2.28925 D2 -1.80137 -0.00019 0.00087 0.00010 0.00097 -1.80040 D3 0.10086 -0.00018 0.00087 0.00007 0.00094 0.10181 D4 -0.83746 0.00038 0.00079 0.00013 0.00092 -0.83654 D5 1.35605 -0.00019 0.00083 0.00011 0.00095 1.35700 D6 -3.02490 -0.00018 0.00083 0.00009 0.00092 -3.02398 D7 -3.11728 0.00000 -0.00005 -0.00001 -0.00006 -3.11734 D8 0.02478 0.00000 -0.00005 -0.00001 -0.00006 0.02472 D9 0.00898 -0.00000 -0.00001 -0.00003 -0.00004 0.00894 D10 -3.13215 -0.00000 -0.00002 -0.00002 -0.00004 -3.13219 D11 3.12133 -0.00000 0.00007 -0.00000 0.00007 3.12140 D12 -0.03534 0.00000 0.00014 -0.00002 0.00011 -0.03522 D13 -0.00458 0.00000 0.00003 0.00001 0.00004 -0.00453 D14 3.12194 0.00000 0.00010 -0.00001 0.00009 3.12203 D15 -2.19912 -0.00153 -0.00000 0.00000 0.00000 -2.19912 D16 -0.09668 -0.00078 -0.00013 0.00004 -0.00009 -0.09676 D17 1.93338 -0.00077 -0.00012 0.00008 -0.00004 1.93334 D18 1.89355 -0.00072 -0.00007 0.00001 -0.00006 1.89349 D19 -2.28719 0.00003 -0.00021 0.00006 -0.00015 -2.28734 D20 -0.25713 0.00004 -0.00020 0.00009 -0.00010 -0.25723 D21 -0.02007 -0.00072 -0.00011 0.00008 -0.00003 -0.02010 D22 2.08237 0.00004 -0.00025 0.00013 -0.00012 2.08226 D23 -2.17075 0.00004 -0.00024 0.00017 -0.00007 -2.17082 D24 3.12671 0.00027 -0.00048 0.00015 -0.00033 3.12638 D25 -1.06547 0.00027 -0.00044 0.00011 -0.00033 -1.06580 D26 1.03688 0.00027 -0.00042 0.00008 -0.00034 1.03654 D27 1.03144 -0.00013 -0.00041 0.00014 -0.00028 1.03116 D28 3.12244 -0.00013 -0.00037 0.00010 -0.00027 3.12217 D29 -1.05839 -0.00013 -0.00036 0.00007 -0.00028 -1.05868 D30 -1.00129 -0.00014 -0.00040 0.00011 -0.00030 -1.00159 D31 1.08971 -0.00014 -0.00036 0.00007 -0.00029 1.08942 D32 -3.09112 -0.00014 -0.00034 0.00004 -0.00030 -3.09142 D33 -0.00717 -0.00000 -0.00002 0.00002 0.00000 -0.00716 D34 3.13653 -0.00000 -0.00003 0.00000 -0.00003 3.13650 D35 3.13395 0.00000 -0.00001 0.00002 0.00001 3.13396 D36 -0.00553 -0.00000 -0.00002 -0.00000 -0.00003 -0.00556 D37 0.00081 0.00000 0.00002 0.00000 0.00003 0.00083 D38 -3.13887 0.00000 -0.00001 0.00003 0.00002 -3.13885 D39 3.14029 0.00000 0.00004 0.00002 0.00006 3.14035 D40 0.00061 0.00000 0.00000 0.00005 0.00005 0.00066 D41 0.00355 -0.00000 -0.00000 -0.00002 -0.00002 0.00353 D42 -3.13569 -0.00000 -0.00002 -0.00002 -0.00004 -3.13573 D43 -3.13996 -0.00000 0.00003 -0.00005 -0.00001 -3.13997 D44 0.00399 -0.00000 0.00001 -0.00004 -0.00003 0.00396 D45 -0.00163 -0.00000 -0.00002 0.00001 -0.00001 -0.00164 D46 -3.12817 -0.00000 -0.00009 0.00003 -0.00006 -3.12823 D47 3.13761 0.00000 -0.00001 0.00001 0.00000 3.13762 D48 0.01108 -0.00000 -0.00008 0.00003 -0.00005 0.01103 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001971 0.001800 NO RMS Displacement 0.000567 0.001200 YES Predicted change in Energy=-9.303286D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199748 0.228131 -0.377623 2 6 0 0.629525 0.793486 0.942003 3 6 0 2.083849 0.517789 1.373382 4 6 0 2.164437 -0.121759 2.761084 5 1 0 3.202539 -0.320456 3.035783 6 1 0 1.737137 0.533907 3.524013 7 1 0 1.624918 -1.071795 2.790491 8 6 0 -0.995163 -0.487874 -0.464628 9 6 0 -1.404352 -1.048302 -1.670515 10 6 0 -0.624770 -0.891587 -2.810017 11 6 0 0.566249 -0.172449 -2.736564 12 6 0 0.974922 0.381227 -1.531513 13 1 0 1.896834 0.949205 -1.488658 14 1 0 1.176070 -0.041926 -3.622684 15 1 0 -0.941762 -1.324546 -3.751217 16 1 0 -2.332759 -1.604884 -1.717927 17 1 0 -1.611153 -0.607346 0.419914 18 1 0 2.537186 -0.156669 0.643021 19 1 0 2.669213 1.436589 1.351089 20 35 0 0.263935 2.795357 0.977439 21 1 0 -0.057041 0.454929 1.712956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498582 0.000000 3 C 2.588388 1.541803 0.000000 4 C 3.719396 2.550037 1.530109 0.000000 5 H 4.579197 3.499312 2.172027 1.092060 0.000000 6 H 4.204739 2.821518 2.178459 1.092952 1.765136 7 H 3.709159 2.808379 2.178438 1.092937 1.764529 8 C 1.395724 2.502020 3.724238 4.530158 5.468236 9 C 2.423631 3.788679 4.887279 5.764877 6.625892 10 C 2.801810 4.300044 5.179168 6.277697 7.010554 11 C 2.420617 3.803799 4.435221 5.725461 6.347592 12 C 1.398497 2.531311 3.112360 4.482670 5.129799 13 H 2.152776 2.745620 2.900408 4.390772 4.877240 14 H 3.399493 4.672579 5.108622 6.460320 6.965583 15 H 3.885226 5.383429 6.229769 7.314727 8.015410 16 H 3.401463 4.647852 5.793820 6.518126 7.408579 17 H 2.147894 2.693612 3.978450 4.468999 5.486047 18 H 2.579418 2.152059 1.092627 2.150895 2.488942 19 H 3.247626 2.177444 1.089653 2.161327 2.491955 20 Br 2.903613 2.035288 2.942138 3.911888 4.751891 21 H 2.118466 1.086445 2.168564 2.523115 3.602215 6 7 8 9 10 6 H 0.000000 7 H 1.768876 0.000000 8 C 4.941534 4.219193 0.000000 9 C 6.273393 5.392366 1.391287 0.000000 10 C 6.908732 6.038151 2.408532 1.389522 0.000000 11 C 6.408177 5.698942 2.774742 2.405586 1.393227 12 C 5.114942 4.605811 2.403085 2.779176 2.411150 13 H 5.032379 4.740200 3.387843 3.862762 3.390131 14 H 7.191777 6.510831 3.858295 3.388559 2.150668 15 H 7.972410 7.031762 3.391834 2.149330 1.083418 16 H 6.972548 6.022726 2.146540 1.083500 2.149112 17 H 4.706266 4.038256 1.084495 2.146416 3.389129 18 H 3.068727 2.506256 3.716729 4.656520 4.739361 19 H 2.530849 3.074804 4.519739 5.647894 5.795302 20 Br 3.710730 4.482666 3.800591 4.956668 5.359867 21 H 2.550538 2.514151 2.551631 3.939902 4.753178 11 12 13 14 15 11 C 0.000000 12 C 1.387702 0.000000 13 H 2.141456 1.083677 0.000000 14 H 1.083572 2.143015 2.460876 0.000000 15 H 2.151963 3.392702 4.283310 2.479283 0.000000 16 H 3.390242 3.862660 4.946250 4.287519 2.479462 17 H 3.859218 3.387201 4.286195 4.942763 4.284949 18 H 3.912344 2.731044 2.485369 4.479067 5.725063 19 H 4.870356 3.506252 2.982997 5.399435 6.833486 20 Br 4.763726 3.553642 3.486584 5.481177 6.386509 21 H 4.536553 3.405431 3.783155 5.498771 5.814331 16 17 18 19 20 16 H 0.000000 17 H 2.467014 0.000000 18 H 5.602479 4.178708 0.000000 19 H 6.609777 4.833869 1.748503 0.000000 20 Br 5.776672 3.924943 3.740851 2.787692 0.000000 21 H 4.603551 2.283780 2.872077 2.920114 2.474190 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3716872 0.5731488 0.4813908 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 737.6223484971 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.04D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.000273 -0.000454 0.000166 Rot= 1.000000 -0.000070 -0.000007 -0.000117 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83186051 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000510759 0.001454773 -0.000786871 2 6 -0.000701773 -0.001530875 0.001388562 3 6 0.000113085 -0.001409436 -0.001283189 4 6 0.000079523 0.001483974 0.000681114 5 1 -0.000000523 -0.000000154 0.000000212 6 1 -0.000000079 0.000000819 0.000000541 7 1 -0.000001066 0.000000923 0.000000227 8 6 -0.000000422 0.000000412 -0.000001511 9 6 0.000000254 0.000002126 0.000002893 10 6 0.000000049 -0.000000829 -0.000002065 11 6 -0.000000936 -0.000000727 0.000000718 12 6 -0.000000200 -0.000001265 -0.000002287 13 1 0.000000673 -0.000000735 0.000000761 14 1 0.000000847 -0.000001307 0.000000324 15 1 -0.000000751 0.000000449 0.000000481 16 1 -0.000000781 0.000000755 0.000000045 17 1 -0.000000937 0.000001075 -0.000000256 18 1 0.000000125 -0.000000130 0.000001146 19 1 0.000000754 -0.000000274 -0.000000202 20 35 0.000002074 -0.000000542 -0.000000311 21 1 -0.000000674 0.000000967 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.001530875 RMS 0.000472731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001537610 RMS 0.000253250 Search for a local minimum. Step number 5 out of a maximum of 115 on scan point 40 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.26D-09 DEPred=-9.30D-09 R= 9.95D-01 Trust test= 9.95D-01 RLast= 2.51D-03 DXMaxT set to 8.28D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00252 0.00267 0.01228 0.01643 0.02043 Eigenvalues --- 0.02056 0.02183 0.02242 0.02300 0.02558 Eigenvalues --- 0.02714 0.02858 0.03361 0.04285 0.05154 Eigenvalues --- 0.05413 0.05499 0.07663 0.09768 0.10556 Eigenvalues --- 0.11815 0.12589 0.14065 0.14323 0.15147 Eigenvalues --- 0.15555 0.15861 0.15908 0.16141 0.17002 Eigenvalues --- 0.20779 0.21106 0.21894 0.22001 0.22401 Eigenvalues --- 0.22789 0.27505 0.29694 0.31593 0.32747 Eigenvalues --- 0.33707 0.34547 0.34722 0.34781 0.35193 Eigenvalues --- 0.35263 0.35441 0.35576 0.35582 0.35647 Eigenvalues --- 0.35955 0.42478 0.42607 0.46022 0.47294 Eigenvalues --- 0.482571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-6.84004399D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.86983 0.09563 0.03365 0.00089 Iteration 1 RMS(Cart)= 0.00002046 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83191 -0.00000 0.00000 -0.00001 -0.00000 2.83191 R2 2.63754 0.00000 -0.00000 0.00000 0.00000 2.63754 R3 2.64278 0.00000 -0.00000 0.00000 0.00000 2.64278 R4 2.91358 -0.00000 0.00000 -0.00000 0.00000 2.91358 R5 3.84614 -0.00000 -0.00001 -0.00000 -0.00001 3.84613 R6 2.05308 0.00000 -0.00000 0.00000 0.00000 2.05308 R7 2.89149 0.00000 -0.00000 0.00001 0.00000 2.89149 R8 2.06477 -0.00000 -0.00000 -0.00000 -0.00000 2.06476 R9 2.05915 0.00000 0.00000 -0.00000 0.00000 2.05915 R10 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R11 2.06538 0.00000 -0.00000 0.00000 0.00000 2.06538 R12 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R13 2.62915 -0.00000 0.00000 -0.00000 -0.00000 2.62915 R14 2.04940 0.00000 -0.00000 0.00000 0.00000 2.04940 R15 2.62582 0.00000 -0.00000 0.00000 0.00000 2.62582 R16 2.04752 0.00000 -0.00000 0.00000 0.00000 2.04752 R17 2.63282 -0.00000 -0.00000 -0.00000 -0.00000 2.63282 R18 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R19 2.62238 -0.00000 0.00000 -0.00000 -0.00000 2.62238 R20 2.04765 0.00000 -0.00000 0.00000 0.00000 2.04765 R21 2.04785 0.00000 -0.00000 0.00000 0.00000 2.04785 A1 2.08743 0.00000 -0.00000 0.00001 0.00000 2.08743 A2 2.12504 0.00000 0.00000 0.00000 0.00000 2.12504 A3 2.07062 -0.00000 0.00000 -0.00001 -0.00000 2.07061 A4 2.03693 0.00000 -0.00000 0.00000 -0.00000 2.03693 A5 1.91228 -0.00056 -0.00000 0.00001 0.00001 1.91229 A6 1.90295 0.00056 -0.00000 -0.00000 -0.00001 1.90294 A7 1.91818 -0.00005 -0.00000 -0.00000 -0.00000 1.91818 A8 1.91965 0.00005 0.00000 -0.00000 0.00000 1.91965 A9 1.75243 -0.00000 0.00001 -0.00001 -0.00000 1.75243 A10 1.95861 -0.00001 0.00001 -0.00001 -0.00000 1.95861 A11 1.89096 -0.00001 0.00000 0.00000 0.00001 1.89097 A12 1.92860 0.00003 -0.00001 0.00000 -0.00000 1.92860 A13 1.90326 0.00062 -0.00000 0.00000 0.00000 1.90326 A14 1.92059 -0.00060 0.00000 -0.00000 -0.00000 1.92058 A15 1.85869 -0.00000 -0.00000 0.00000 -0.00000 1.85869 A16 1.93290 -0.00000 -0.00000 0.00000 -0.00000 1.93290 A17 1.94093 0.00000 0.00001 -0.00001 -0.00000 1.94093 A18 1.94092 -0.00000 -0.00000 0.00000 -0.00000 1.94092 A19 1.88095 -0.00000 0.00000 -0.00000 -0.00000 1.88095 A20 1.88003 0.00000 -0.00000 0.00001 0.00001 1.88003 A21 1.88566 0.00000 0.00000 -0.00000 -0.00000 1.88566 A22 2.10885 0.00000 -0.00000 0.00000 0.00000 2.10885 A23 2.08512 0.00000 -0.00000 0.00001 0.00000 2.08512 A24 2.08922 -0.00000 0.00000 -0.00001 -0.00000 2.08921 A25 2.09480 0.00000 -0.00000 0.00001 0.00000 2.09480 A26 2.09077 -0.00000 0.00000 -0.00000 0.00000 2.09077 A27 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A28 2.08817 -0.00000 0.00000 -0.00001 -0.00000 2.08816 A29 2.09809 0.00000 0.00000 -0.00000 0.00000 2.09809 A30 2.09693 0.00000 -0.00000 0.00001 0.00000 2.09693 A31 2.09842 0.00000 0.00000 0.00000 0.00000 2.09842 A32 2.09459 0.00000 -0.00000 0.00001 0.00000 2.09459 A33 2.09017 -0.00000 0.00000 -0.00001 -0.00000 2.09017 A34 2.10549 0.00000 -0.00000 0.00001 0.00000 2.10549 A35 2.09012 -0.00000 0.00000 -0.00001 -0.00001 2.09012 A36 2.08747 0.00000 -0.00000 0.00001 0.00000 2.08748 D1 2.28925 0.00037 -0.00002 -0.00001 -0.00003 2.28922 D2 -1.80040 -0.00019 -0.00003 -0.00000 -0.00003 -1.80043 D3 0.10181 -0.00018 -0.00002 -0.00000 -0.00003 0.10178 D4 -0.83654 0.00037 -0.00002 -0.00001 -0.00003 -0.83656 D5 1.35700 -0.00019 -0.00003 -0.00000 -0.00003 1.35697 D6 -3.02398 -0.00018 -0.00002 -0.00000 -0.00003 -3.02401 D7 -3.11734 -0.00000 0.00000 -0.00000 -0.00000 -3.11734 D8 0.02472 -0.00000 0.00000 -0.00000 -0.00000 0.02472 D9 0.00894 0.00000 0.00000 -0.00000 -0.00000 0.00894 D10 -3.13219 -0.00000 0.00000 -0.00000 -0.00000 -3.13219 D11 3.12140 0.00000 -0.00000 0.00000 0.00000 3.12140 D12 -0.03522 0.00000 0.00000 0.00000 0.00000 -0.03522 D13 -0.00453 0.00000 -0.00000 0.00000 0.00000 -0.00453 D14 3.12203 -0.00000 -0.00000 0.00000 0.00000 3.12203 D15 -2.19912 -0.00154 -0.00000 0.00000 0.00000 -2.19912 D16 -0.09676 -0.00078 0.00000 -0.00000 0.00000 -0.09676 D17 1.93334 -0.00078 -0.00000 0.00001 0.00001 1.93335 D18 1.89349 -0.00072 0.00001 -0.00001 -0.00001 1.89349 D19 -2.28734 0.00004 0.00001 -0.00001 -0.00000 -2.28734 D20 -0.25723 0.00004 0.00001 -0.00001 0.00000 -0.25723 D21 -0.02010 -0.00072 -0.00000 -0.00000 -0.00001 -0.02010 D22 2.08226 0.00004 0.00000 -0.00000 -0.00000 2.08226 D23 -2.17082 0.00004 -0.00000 0.00000 0.00000 -2.17082 D24 3.12638 0.00027 -0.00002 0.00000 -0.00002 3.12636 D25 -1.06580 0.00027 -0.00002 -0.00000 -0.00002 -1.06582 D26 1.03654 0.00027 -0.00001 -0.00001 -0.00002 1.03652 D27 1.03116 -0.00013 -0.00003 0.00000 -0.00002 1.03114 D28 3.12217 -0.00013 -0.00002 -0.00000 -0.00003 3.12214 D29 -1.05868 -0.00013 -0.00002 -0.00001 -0.00003 -1.05870 D30 -1.00159 -0.00014 -0.00002 -0.00000 -0.00002 -1.00161 D31 1.08942 -0.00014 -0.00002 -0.00001 -0.00003 1.08940 D32 -3.09142 -0.00014 -0.00002 -0.00001 -0.00003 -3.09145 D33 -0.00716 -0.00000 -0.00000 0.00000 -0.00000 -0.00716 D34 3.13650 -0.00000 0.00000 -0.00001 -0.00000 3.13650 D35 3.13396 -0.00000 -0.00000 0.00000 -0.00000 3.13396 D36 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D37 0.00083 0.00000 -0.00000 0.00000 0.00000 0.00084 D38 -3.13885 0.00000 -0.00000 0.00001 0.00001 -3.13884 D39 3.14035 0.00000 -0.00000 0.00001 0.00001 3.14035 D40 0.00066 0.00000 -0.00001 0.00002 0.00001 0.00067 D41 0.00353 -0.00000 0.00000 -0.00001 -0.00000 0.00353 D42 -3.13573 -0.00000 0.00000 -0.00001 -0.00001 -3.13573 D43 -3.13997 -0.00000 0.00001 -0.00001 -0.00001 -3.13998 D44 0.00396 -0.00000 0.00001 -0.00002 -0.00001 0.00395 D45 -0.00164 0.00000 -0.00000 0.00000 0.00000 -0.00164 D46 -3.12823 0.00000 -0.00000 0.00000 0.00000 -3.12823 D47 3.13762 0.00000 -0.00000 0.00001 0.00001 3.13762 D48 0.01103 0.00000 -0.00000 0.00001 0.00001 0.01104 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000083 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-1.133237D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4986 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3957 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3985 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5418 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0353 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0864 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5301 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0926 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0897 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0921 -DE/DX = 0.0 ! ! R11 R(4,6) 1.093 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0929 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3913 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3895 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3932 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3877 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0837 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.6007 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.7557 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.6375 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.7074 -DE/DX = 0.0 ! ! A5 A(1,2,20) 109.5655 -DE/DX = -0.0006 ! ! A6 A(1,2,21) 109.0308 -DE/DX = 0.0006 ! ! A7 A(3,2,20) 109.9038 -DE/DX = -0.0001 ! ! A8 A(3,2,21) 109.9878 -DE/DX = 0.0001 ! ! A9 A(20,2,21) 100.4068 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.2203 -DE/DX = 0.0 ! ! A11 A(2,3,18) 108.3439 -DE/DX = 0.0 ! ! A12 A(2,3,19) 110.5008 -DE/DX = 0.0 ! ! A13 A(4,3,18) 109.0487 -DE/DX = 0.0006 ! ! A14 A(4,3,19) 110.0415 -DE/DX = -0.0006 ! ! A15 A(18,3,19) 106.4949 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.7473 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.2072 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.2064 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.7705 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.7176 -DE/DX = 0.0 ! ! A21 A(6,4,7) 108.0406 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.8281 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.4685 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.7033 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.0231 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7922 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.1845 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.6431 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2116 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1452 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.2306 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0111 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.7582 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6357 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.7552 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.6035 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 131.1644 -DE/DX = 0.0004 ! ! D2 D(8,1,2,20) -103.1554 -DE/DX = -0.0002 ! ! D3 D(8,1,2,21) 5.8331 -DE/DX = -0.0002 ! ! D4 D(12,1,2,3) -47.9299 -DE/DX = 0.0004 ! ! D5 D(12,1,2,20) 77.7503 -DE/DX = -0.0002 ! ! D6 D(12,1,2,21) -173.2612 -DE/DX = -0.0002 ! ! D7 D(2,1,8,9) -178.6104 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.4164 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.5122 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.461 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 178.843 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -2.0182 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.2598 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 178.879 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -126.0002 -DE/DX = -0.0015 ! ! D16 D(1,2,3,18) -5.5441 -DE/DX = -0.0008 ! ! D17 D(1,2,3,19) 110.7724 -DE/DX = -0.0008 ! ! D18 D(20,2,3,4) 108.4892 -DE/DX = -0.0007 ! ! D19 D(20,2,3,18) -131.0548 -DE/DX = 0.0 ! ! D20 D(20,2,3,19) -14.7383 -DE/DX = 0.0 ! ! D21 D(21,2,3,4) -1.1515 -DE/DX = -0.0007 ! ! D22 D(21,2,3,18) 119.3045 -DE/DX = 0.0 ! ! D23 D(21,2,3,19) -124.3789 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) 179.1282 -DE/DX = 0.0003 ! ! D25 D(2,3,4,6) -61.0659 -DE/DX = 0.0003 ! ! D26 D(2,3,4,7) 59.3894 -DE/DX = 0.0003 ! ! D27 D(18,3,4,5) 59.0811 -DE/DX = -0.0001 ! ! D28 D(18,3,4,6) 178.887 -DE/DX = -0.0001 ! ! D29 D(18,3,4,7) -60.6576 -DE/DX = -0.0001 ! ! D30 D(19,3,4,5) -57.3866 -DE/DX = -0.0001 ! ! D31 D(19,3,4,6) 62.4193 -DE/DX = -0.0001 ! ! D32 D(19,3,4,7) -177.1254 -DE/DX = -0.0001 ! ! D33 D(1,8,9,10) -0.4104 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.7083 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.5627 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.3186 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 0.0478 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.8429 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.9286 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) 0.038 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.2022 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.6639 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) -179.9071 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.2268 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) -0.0941 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -179.2342 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.7723 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.6321 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01767768 RMS(Int)= 0.00823386 Iteration 2 RMS(Cart)= 0.00021699 RMS(Int)= 0.00823290 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00823290 Iteration 1 RMS(Cart)= 0.01151142 RMS(Int)= 0.00534356 Iteration 2 RMS(Cart)= 0.00748879 RMS(Int)= 0.00592102 Iteration 3 RMS(Cart)= 0.00486805 RMS(Int)= 0.00680012 Iteration 4 RMS(Cart)= 0.00316311 RMS(Int)= 0.00751227 Iteration 5 RMS(Cart)= 0.00205476 RMS(Int)= 0.00801793 Iteration 6 RMS(Cart)= 0.00133455 RMS(Int)= 0.00836102 Iteration 7 RMS(Cart)= 0.00086669 RMS(Int)= 0.00858922 Iteration 8 RMS(Cart)= 0.00056282 RMS(Int)= 0.00873949 Iteration 9 RMS(Cart)= 0.00036547 RMS(Int)= 0.00883790 Iteration 10 RMS(Cart)= 0.00023731 RMS(Int)= 0.00890214 Iteration 11 RMS(Cart)= 0.00015409 RMS(Int)= 0.00894399 Iteration 12 RMS(Cart)= 0.00010006 RMS(Int)= 0.00897122 Iteration 13 RMS(Cart)= 0.00006497 RMS(Int)= 0.00898892 Iteration 14 RMS(Cart)= 0.00004218 RMS(Int)= 0.00900043 Iteration 15 RMS(Cart)= 0.00002739 RMS(Int)= 0.00900791 Iteration 16 RMS(Cart)= 0.00001779 RMS(Int)= 0.00901276 Iteration 17 RMS(Cart)= 0.00001155 RMS(Int)= 0.00901591 Iteration 18 RMS(Cart)= 0.00000750 RMS(Int)= 0.00901796 Iteration 19 RMS(Cart)= 0.00000487 RMS(Int)= 0.00901929 Iteration 20 RMS(Cart)= 0.00000316 RMS(Int)= 0.00902016 Iteration 21 RMS(Cart)= 0.00000205 RMS(Int)= 0.00902072 Iteration 22 RMS(Cart)= 0.00000133 RMS(Int)= 0.00902108 Iteration 23 RMS(Cart)= 0.00000087 RMS(Int)= 0.00902132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.208331 0.256008 -0.377144 2 6 0 0.636733 0.852478 0.929203 3 6 0 2.083436 0.566781 1.379345 4 6 0 2.137559 -0.167505 2.721057 5 1 0 3.170160 -0.387440 3.000347 6 1 0 1.697224 0.435102 3.519743 7 1 0 1.596220 -1.116104 2.674834 8 6 0 -0.981769 -0.469914 -0.446328 9 6 0 -1.389396 -1.058874 -1.639110 10 6 0 -0.613117 -0.921260 -2.783341 11 6 0 0.573043 -0.192525 -2.727764 12 6 0 0.980201 0.389664 -1.535672 13 1 0 1.898245 0.964770 -1.506889 14 1 0 1.180243 -0.076834 -3.617748 15 1 0 -0.928929 -1.376468 -3.714413 16 1 0 -2.314022 -1.622732 -1.672673 17 1 0 -1.595216 -0.574637 0.441854 18 1 0 2.549607 -0.092236 0.642968 19 1 0 2.667532 1.486676 1.385987 20 35 0 0.263444 2.851888 1.003588 21 1 0 -0.059967 0.494187 1.681981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498615 0.000000 3 C 2.588022 1.541817 0.000000 4 C 3.674253 2.550213 1.530457 0.000000 5 H 4.538051 3.499327 2.172362 1.092080 0.000000 6 H 4.175477 2.830149 2.178945 1.093128 1.765188 7 H 3.622637 2.800564 2.178939 1.093172 1.764709 8 C 1.395739 2.502070 3.715280 4.455781 5.396748 9 C 2.423676 3.788759 4.879999 5.678469 6.539491 10 C 2.801878 4.300145 5.178187 6.199416 6.931753 11 C 2.420663 3.803878 4.441416 5.669038 6.292398 12 C 1.398511 2.531358 3.121830 4.446308 5.096595 13 H 2.152783 2.745645 2.919424 4.383474 4.874569 14 H 3.399546 4.672664 5.118685 6.411328 6.917762 15 H 3.885319 5.383555 6.228719 7.230506 7.928979 16 H 3.401518 4.647943 5.783288 6.421770 7.310220 17 H 2.147908 2.693652 3.964115 4.392508 5.411999 18 H 2.577494 2.152557 1.092644 2.119883 2.455498 19 H 3.266627 2.176007 1.089688 2.190799 2.524105 20 Br 2.940757 2.035318 2.945382 3.946992 4.788454 21 H 2.090146 1.086480 2.165880 2.519253 3.598483 6 7 8 9 10 6 H 0.000000 7 H 1.769269 0.000000 8 C 4.870912 4.099420 0.000000 9 C 6.194591 5.246646 1.391317 0.000000 10 C 6.848815 5.891588 2.408578 1.389536 0.000000 11 C 6.378796 5.575657 2.774767 2.405596 1.393240 12 C 5.106213 4.513887 2.403096 2.779200 2.411195 13 H 5.058457 4.680605 3.387859 3.862797 3.390189 14 H 7.174478 6.391378 3.858331 3.388577 2.150682 15 H 7.906420 6.875074 3.391904 2.149367 1.083442 16 H 6.876479 5.869198 2.146581 1.083511 2.149122 17 H 4.618781 3.932512 1.084505 2.146453 3.389181 18 H 3.046387 2.466928 3.714811 4.653817 4.736000 19 H 2.569089 3.095691 4.528027 5.664778 5.826158 20 Br 3.771952 4.507141 3.832386 5.000980 5.417180 21 H 2.543341 2.514309 2.511754 3.899876 4.716838 11 12 13 14 15 11 C 0.000000 12 C 1.387734 0.000000 13 H 2.141501 1.083688 0.000000 14 H 1.083582 2.143054 2.460933 0.000000 15 H 2.152003 3.392774 4.283395 2.479314 0.000000 16 H 3.390258 3.862695 4.946296 4.287541 2.479482 17 H 3.859253 3.387220 4.286216 4.942808 4.285024 18 H 3.908797 2.727954 2.482623 4.475388 5.721559 19 H 4.912184 3.547762 3.038572 5.449217 6.866310 20 Br 4.825690 3.608895 3.540661 5.547493 6.446727 21 H 4.507563 3.383218 3.771596 5.472780 5.777155 16 17 18 19 20 16 H 0.000000 17 H 2.467066 0.000000 18 H 5.599955 4.177644 0.000000 19 H 6.621157 4.828191 1.748985 0.000000 20 Br 5.816179 3.938431 3.744924 2.790999 0.000000 21 H 4.562435 2.244390 2.869376 2.917516 2.474584 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3654090 0.5672868 0.4765614 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 735.6001519924 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.09D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.003800 0.041082 0.023967 Rot= 0.999999 0.001054 -0.000166 -0.000100 Ang= 0.12 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83082656 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001739305 0.004984071 -0.003093893 2 6 -0.003604356 -0.006110668 0.004585898 3 6 0.000295574 -0.005923484 -0.004744725 4 6 0.000052055 0.005390894 0.003091717 5 1 0.000033865 0.000019610 -0.000052390 6 1 0.000032889 -0.000399648 0.000513261 7 1 0.000040948 0.000459164 -0.000584041 8 6 -0.000060022 0.000119931 -0.000098394 9 6 0.000043462 -0.000091651 0.000114632 10 6 0.000082950 0.000060877 0.000033817 11 6 0.000140107 -0.000044271 -0.000146927 12 6 -0.000361709 0.000072176 -0.000351018 13 1 0.000020069 -0.000001251 0.000056948 14 1 -0.000016352 -0.000023139 -0.000028076 15 1 -0.000002401 0.000010569 0.000014845 16 1 0.000016805 -0.000001990 0.000015477 17 1 -0.000054368 0.000032489 -0.000004047 18 1 0.000028397 0.002184296 -0.002662940 19 1 0.000390700 -0.000842513 0.003118570 20 35 0.000292436 -0.001895665 -0.002155079 21 1 0.000889647 0.002000204 0.002376363 ------------------------------------------------------------------- Cartesian Forces: Max 0.006110668 RMS 0.001982793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005379827 RMS 0.001132106 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 41 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00251 0.00267 0.01231 0.01643 0.02043 Eigenvalues --- 0.02056 0.02183 0.02242 0.02300 0.02559 Eigenvalues --- 0.02714 0.02858 0.03355 0.04312 0.05138 Eigenvalues --- 0.05406 0.05486 0.07664 0.09754 0.10531 Eigenvalues --- 0.11842 0.12589 0.14052 0.14315 0.15144 Eigenvalues --- 0.15558 0.15863 0.15912 0.16155 0.17006 Eigenvalues --- 0.20725 0.21107 0.21902 0.21999 0.22382 Eigenvalues --- 0.22789 0.27507 0.29675 0.31597 0.32767 Eigenvalues --- 0.33709 0.34547 0.34727 0.34784 0.35202 Eigenvalues --- 0.35266 0.35442 0.35576 0.35582 0.35647 Eigenvalues --- 0.35961 0.42479 0.42613 0.46022 0.47295 Eigenvalues --- 0.482571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.35571007D-03 EMin= 2.51496705D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02841155 RMS(Int)= 0.00075666 Iteration 2 RMS(Cart)= 0.00078665 RMS(Int)= 0.00018200 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00018200 Iteration 1 RMS(Cart)= 0.00001021 RMS(Int)= 0.00000473 Iteration 2 RMS(Cart)= 0.00000662 RMS(Int)= 0.00000524 Iteration 3 RMS(Cart)= 0.00000429 RMS(Int)= 0.00000602 Iteration 4 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000665 Iteration 5 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000710 Iteration 6 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000740 Iteration 7 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83197 0.00056 0.00000 0.00004 0.00004 2.83202 R2 2.63756 -0.00002 0.00000 0.00026 0.00026 2.63782 R3 2.64280 0.00022 0.00000 0.00035 0.00035 2.64315 R4 2.91361 0.00027 0.00000 0.00215 0.00215 2.91576 R5 3.84619 -0.00199 0.00000 0.00297 0.00297 3.84916 R6 2.05315 0.00042 0.00000 -0.00036 -0.00036 2.05279 R7 2.89214 -0.00002 0.00000 0.00026 0.00026 2.89240 R8 2.06480 0.00049 0.00000 -0.00071 -0.00071 2.06409 R9 2.05921 -0.00048 0.00000 -0.00124 -0.00124 2.05797 R10 2.06373 0.00001 0.00000 -0.00006 -0.00006 2.06367 R11 2.06571 0.00014 0.00000 -0.00038 -0.00038 2.06534 R12 2.06579 -0.00039 0.00000 -0.00025 -0.00025 2.06555 R13 2.62921 -0.00006 0.00000 -0.00002 -0.00002 2.62918 R14 2.04942 0.00002 0.00000 0.00002 0.00002 2.04944 R15 2.62584 0.00006 0.00000 -0.00008 -0.00008 2.62576 R16 2.04754 -0.00001 0.00000 -0.00002 -0.00002 2.04752 R17 2.63284 -0.00007 0.00000 0.00007 0.00007 2.63291 R18 2.04741 -0.00002 0.00000 -0.00010 -0.00010 2.04731 R19 2.62244 0.00002 0.00000 -0.00039 -0.00039 2.62205 R20 2.04767 0.00001 0.00000 0.00002 0.00002 2.04770 R21 2.04787 0.00002 0.00000 -0.00003 -0.00003 2.04785 A1 2.08744 -0.00014 0.00000 -0.00011 -0.00011 2.08733 A2 2.12505 0.00029 0.00000 0.00073 0.00073 2.12578 A3 2.07060 -0.00014 0.00000 -0.00061 -0.00061 2.06999 A4 2.03642 0.00056 0.00000 0.00093 0.00042 2.03683 A5 1.95026 -0.00404 0.00000 -0.04228 -0.04227 1.90799 A6 1.86440 0.00344 0.00000 0.04068 0.04062 1.90502 A7 1.92138 0.00125 0.00000 0.00014 -0.00036 1.92103 A8 1.91590 -0.00136 0.00000 0.00405 0.00356 1.91946 A9 1.75282 0.00020 0.00000 -0.00129 -0.00081 1.75201 A10 1.95847 -0.00015 0.00000 -0.00433 -0.00480 1.95367 A11 1.89160 -0.00143 0.00000 0.00429 0.00393 1.89552 A12 1.92656 0.00180 0.00000 0.00368 0.00299 1.92955 A13 1.86122 0.00374 0.00000 0.04361 0.04372 1.90494 A14 1.96138 -0.00363 0.00000 -0.04419 -0.04414 1.91723 A15 1.85936 -0.00023 0.00000 0.00038 0.00091 1.86027 A16 1.93292 -0.00009 0.00000 0.00010 0.00010 1.93302 A17 1.94100 0.00114 0.00000 -0.00177 -0.00177 1.93923 A18 1.94094 -0.00111 0.00000 0.00176 0.00176 1.94270 A19 1.88078 -0.00031 0.00000 0.00056 0.00056 1.88134 A20 1.87999 0.00039 0.00000 -0.00030 -0.00030 1.87968 A21 1.88576 -0.00002 0.00000 -0.00034 -0.00034 1.88542 A22 2.10886 0.00002 0.00000 0.00039 0.00039 2.10925 A23 2.08511 0.00001 0.00000 -0.00013 -0.00013 2.08497 A24 2.08922 -0.00003 0.00000 -0.00026 -0.00026 2.08896 A25 2.09481 0.00005 0.00000 -0.00012 -0.00012 2.09469 A26 2.09078 -0.00004 0.00000 -0.00013 -0.00013 2.09065 A27 2.09760 -0.00001 0.00000 0.00025 0.00025 2.09785 A28 2.08815 0.00006 0.00000 -0.00004 -0.00004 2.08811 A29 2.09810 -0.00003 0.00000 -0.00000 -0.00000 2.09809 A30 2.09694 -0.00002 0.00000 0.00004 0.00004 2.09698 A31 2.09843 -0.00015 0.00000 0.00007 0.00007 2.09850 A32 2.09458 0.00003 0.00000 0.00011 0.00011 2.09469 A33 2.09018 0.00011 0.00000 -0.00018 -0.00018 2.09000 A34 2.10550 0.00016 0.00000 0.00031 0.00031 2.10581 A35 2.09010 -0.00013 0.00000 0.00019 0.00019 2.09029 A36 2.08749 -0.00002 0.00000 -0.00052 -0.00052 2.08697 D1 2.26388 0.00093 0.00000 0.02203 0.02199 2.28587 D2 -1.78715 -0.00061 0.00000 -0.01697 -0.01654 -1.80369 D3 0.11378 -0.00041 0.00000 -0.01641 -0.01681 0.09697 D4 -0.86190 0.00091 0.00000 0.02106 0.02103 -0.84088 D5 1.37025 -0.00063 0.00000 -0.01794 -0.01750 1.35275 D6 -3.01201 -0.00043 0.00000 -0.01737 -0.01778 -3.02978 D7 -3.11734 0.00008 0.00000 -0.00129 -0.00129 -3.11863 D8 0.02472 0.00003 0.00000 -0.00125 -0.00125 0.02347 D9 0.00894 0.00011 0.00000 -0.00034 -0.00034 0.00859 D10 -3.13219 0.00006 0.00000 -0.00031 -0.00031 -3.13249 D11 3.12140 -0.00007 0.00000 0.00158 0.00158 3.12298 D12 -0.03522 -0.00000 0.00000 0.00024 0.00024 -0.03498 D13 -0.00453 -0.00009 0.00000 0.00062 0.00062 -0.00391 D14 3.12203 -0.00002 0.00000 -0.00071 -0.00071 3.12132 D15 -2.09440 -0.00538 0.00000 0.00000 0.00000 -2.09440 D16 -0.04377 -0.00178 0.00000 0.05379 0.05377 0.01000 D17 1.98638 -0.00188 0.00000 0.05877 0.05884 2.04522 D18 1.94266 -0.00130 0.00000 0.05901 0.05904 2.00171 D19 -2.28990 0.00230 0.00000 0.11280 0.11282 -2.17708 D20 -0.25974 0.00220 0.00000 0.11778 0.11788 -0.14186 D21 0.02889 -0.00147 0.00000 0.05838 0.05834 0.08723 D22 2.07951 0.00213 0.00000 0.11216 0.11212 2.19163 D23 -2.17351 0.00203 0.00000 0.11714 0.11718 -2.05634 D24 3.10812 0.00017 0.00000 0.01717 0.01705 3.12517 D25 -1.08422 0.00046 0.00000 0.01677 0.01665 -1.06757 D26 1.01831 0.00046 0.00000 0.01633 0.01621 1.03451 D27 1.03948 -0.00035 0.00000 -0.01297 -0.01322 1.02625 D28 3.13033 -0.00005 0.00000 -0.01337 -0.01363 3.11670 D29 -1.05033 -0.00005 0.00000 -0.01382 -0.01407 -1.06440 D30 -0.99167 -0.00040 0.00000 -0.01617 -0.01580 -1.00747 D31 1.09918 -0.00010 0.00000 -0.01657 -0.01620 1.08298 D32 -3.08148 -0.00010 0.00000 -0.01701 -0.01664 -3.09813 D33 -0.00716 -0.00006 0.00000 0.00009 0.00009 -0.00708 D34 3.13650 -0.00005 0.00000 0.00014 0.00014 3.13664 D35 3.13396 -0.00001 0.00000 0.00005 0.00005 3.13401 D36 -0.00556 0.00000 0.00000 0.00010 0.00010 -0.00546 D37 0.00084 -0.00000 0.00000 -0.00010 -0.00010 0.00074 D38 -3.13884 0.00001 0.00000 0.00008 0.00008 -3.13876 D39 3.14035 -0.00001 0.00000 -0.00016 -0.00016 3.14020 D40 0.00067 -0.00000 0.00000 0.00002 0.00002 0.00070 D41 0.00353 0.00001 0.00000 0.00038 0.00038 0.00390 D42 -3.13573 0.00001 0.00000 0.00074 0.00074 -3.13499 D43 -3.13998 0.00000 0.00000 0.00020 0.00020 -3.13978 D44 0.00395 -0.00000 0.00000 0.00056 0.00056 0.00451 D45 -0.00164 0.00003 0.00000 -0.00064 -0.00064 -0.00229 D46 -3.12823 -0.00004 0.00000 0.00068 0.00068 -3.12754 D47 3.13762 0.00004 0.00000 -0.00100 -0.00100 3.13662 D48 0.01104 -0.00003 0.00000 0.00032 0.00032 0.01136 Item Value Threshold Converged? Maximum Force 0.002168 0.000450 NO RMS Force 0.000707 0.000300 NO Maximum Displacement 0.152274 0.001800 NO RMS Displacement 0.028306 0.001200 NO Predicted change in Energy=-7.307972D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204668 0.246958 -0.371124 2 6 0 0.631711 0.837980 0.938168 3 6 0 2.084667 0.566136 1.380573 4 6 0 2.145830 -0.178170 2.716606 5 1 0 3.181145 -0.374966 3.002899 6 1 0 1.684133 0.407960 3.515218 7 1 0 1.628327 -1.139271 2.659905 8 6 0 -0.990485 -0.470241 -0.446638 9 6 0 -1.398505 -1.053047 -1.642290 10 6 0 -0.617378 -0.918077 -2.783482 11 6 0 0.573863 -0.198095 -2.721905 12 6 0 0.981367 0.377543 -1.526993 13 1 0 1.903200 0.946315 -1.494298 14 1 0 1.184686 -0.083813 -3.609605 15 1 0 -0.933381 -1.368376 -3.716815 16 1 0 -2.327183 -1.609907 -1.680245 17 1 0 -1.607780 -0.572955 0.439123 18 1 0 2.576041 -0.035368 0.612593 19 1 0 2.643781 1.498064 1.450528 20 35 0 0.269148 2.842283 0.923008 21 1 0 -0.058297 0.520074 1.714602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498639 0.000000 3 C 2.589346 1.542953 0.000000 4 C 3.671909 2.547147 1.530594 0.000000 5 H 4.542051 3.497708 2.172527 1.092048 0.000000 6 H 4.161537 2.816682 2.177649 1.092929 1.765358 7 H 3.624303 2.804843 2.180218 1.093042 1.764383 8 C 1.395876 2.502129 3.724157 4.464067 5.413952 9 C 2.424055 3.789001 4.887939 5.685746 6.558260 10 C 2.802239 4.300540 5.181052 6.199497 6.943051 11 C 2.420857 3.804331 4.438120 5.661173 6.293058 12 C 1.398695 2.532051 3.115571 4.435417 5.091681 13 H 2.153052 2.746874 2.905573 4.365209 4.858365 14 H 3.399648 4.673086 5.112170 6.399505 6.913453 15 H 3.885629 5.383901 6.231719 7.230978 7.941709 16 H 3.401767 4.647934 5.793807 6.433508 7.334752 17 H 2.147958 2.693529 3.977188 4.408216 5.435618 18 H 2.582792 2.156190 1.092268 2.152289 2.488983 19 H 3.291345 2.178680 1.089032 2.158858 2.491356 20 Br 2.900801 2.036887 2.947256 3.982721 4.812105 21 H 2.119904 1.086290 2.169330 2.519867 3.599276 6 7 8 9 10 6 H 0.000000 7 H 1.768785 0.000000 8 C 4.860157 4.117814 0.000000 9 C 6.183615 5.260992 1.391305 0.000000 10 C 6.835858 5.892587 2.408445 1.389494 0.000000 11 C 6.364095 5.564313 2.774543 2.405565 1.393277 12 C 5.091041 4.499933 2.402937 2.779149 2.411096 13 H 5.043121 4.656461 3.387866 3.862721 3.389878 14 H 7.159218 6.373192 3.858116 3.388601 2.150793 15 H 7.893609 6.875856 3.391750 2.149285 1.083392 16 H 6.866970 5.891050 2.146482 1.083501 2.149230 17 H 4.610991 3.965473 1.084516 2.146292 3.388980 18 H 3.068758 2.511623 3.745824 4.681580 4.744516 19 H 2.524321 3.073967 4.547676 5.693309 5.865129 20 Br 3.827227 4.551588 3.799397 4.953324 5.353905 21 H 2.508156 2.547886 2.553558 3.942029 4.755377 11 12 13 14 15 11 C 0.000000 12 C 1.387527 0.000000 13 H 2.140988 1.083673 0.000000 14 H 1.083595 2.142770 2.460072 0.000000 15 H 2.152020 3.392612 4.282939 2.479476 0.000000 16 H 3.390329 3.862634 4.946209 4.287728 2.479644 17 H 3.859039 3.387143 4.286406 4.942603 4.284779 18 H 3.892823 2.700243 2.419795 4.445805 5.730334 19 H 4.956885 3.589543 3.086241 5.498749 6.907532 20 Br 4.756273 3.547492 3.479682 5.472187 6.379944 21 H 4.538500 3.407221 3.784996 5.500625 5.816555 16 17 18 19 20 16 H 0.000000 17 H 2.466685 0.000000 18 H 5.637188 4.221783 0.000000 19 H 6.646179 4.836096 1.748753 0.000000 20 Br 5.774067 3.926939 3.701214 2.779223 0.000000 21 H 4.605394 2.285269 2.909068 2.885728 2.475176 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3468460 0.5785485 0.4821136 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 737.4265130659 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.07D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.008083 -0.007885 -0.032569 Rot= 0.999980 0.005393 0.001272 0.002956 Ang= 0.72 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83155267 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000341967 0.000683990 -0.000627476 2 6 -0.000313607 -0.000960835 0.001057870 3 6 -0.000189469 -0.001166176 -0.001111247 4 6 -0.000033935 0.000727625 0.000471527 5 1 0.000028411 -0.000002616 -0.000031823 6 1 0.000037117 -0.000018028 0.000060827 7 1 -0.000002593 0.000032581 0.000004773 8 6 0.000013945 0.000020828 0.000055642 9 6 0.000039574 0.000022194 0.000019091 10 6 -0.000011315 0.000005802 -0.000004020 11 6 -0.000078177 -0.000034954 -0.000056130 12 6 -0.000003140 0.000102062 0.000139911 13 1 -0.000029418 0.000001397 0.000010151 14 1 -0.000008509 -0.000023730 0.000014972 15 1 -0.000002169 -0.000004705 -0.000018557 16 1 0.000010912 -0.000008316 -0.000014809 17 1 0.000007610 0.000014830 -0.000009977 18 1 0.000125969 0.000285296 0.000016941 19 1 -0.000048215 0.000251154 0.000133259 20 35 0.000177469 -0.000105715 -0.000133965 21 1 -0.000062426 0.000177316 0.000023040 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166176 RMS 0.000329457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000834922 RMS 0.000154103 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 41 out of 61 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= -7.26D-04 DEPred=-7.31D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.79D-01 DXNew= 1.3931D+00 8.3701D-01 Trust test= 9.94D-01 RLast= 2.79D-01 DXMaxT set to 8.37D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00251 0.00267 0.01223 0.01643 0.02043 Eigenvalues --- 0.02055 0.02183 0.02242 0.02300 0.02558 Eigenvalues --- 0.02714 0.02858 0.03364 0.04285 0.05143 Eigenvalues --- 0.05407 0.05496 0.07645 0.09894 0.10597 Eigenvalues --- 0.11812 0.12587 0.14054 0.14330 0.15169 Eigenvalues --- 0.15558 0.15861 0.15908 0.16153 0.16996 Eigenvalues --- 0.20780 0.21096 0.21905 0.22001 0.22389 Eigenvalues --- 0.22790 0.27509 0.29693 0.31594 0.32744 Eigenvalues --- 0.33722 0.34551 0.34720 0.34790 0.35199 Eigenvalues --- 0.35263 0.35441 0.35576 0.35582 0.35647 Eigenvalues --- 0.35955 0.42479 0.42609 0.46023 0.47295 Eigenvalues --- 0.482591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.09168693D-06 EMin= 2.51320150D-03 Quartic linear search produced a step of 0.07613. Iteration 1 RMS(Cart)= 0.00560389 RMS(Int)= 0.00002320 Iteration 2 RMS(Cart)= 0.00001860 RMS(Int)= 0.00001548 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001548 Iteration 1 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83202 0.00004 0.00000 0.00026 0.00027 2.83228 R2 2.63782 -0.00005 0.00002 -0.00012 -0.00010 2.63772 R3 2.64315 -0.00011 0.00003 -0.00038 -0.00036 2.64279 R4 2.91576 -0.00023 0.00016 -0.00092 -0.00075 2.91500 R5 3.84916 -0.00013 0.00023 0.00057 0.00079 3.84995 R6 2.05279 0.00000 -0.00003 -0.00011 -0.00013 2.05266 R7 2.89240 0.00008 0.00002 0.00022 0.00024 2.89264 R8 2.06409 -0.00011 -0.00005 -0.00053 -0.00058 2.06350 R9 2.05797 0.00020 -0.00009 0.00082 0.00073 2.05870 R10 2.06367 0.00002 -0.00000 0.00009 0.00008 2.06376 R11 2.06534 0.00002 -0.00003 0.00003 -0.00000 2.06534 R12 2.06555 -0.00003 -0.00002 0.00001 -0.00001 2.06554 R13 2.62918 -0.00001 -0.00000 0.00006 0.00006 2.62924 R14 2.04944 -0.00001 0.00000 -0.00006 -0.00006 2.04938 R15 2.62576 -0.00003 -0.00001 -0.00012 -0.00013 2.62563 R16 2.04752 -0.00000 -0.00000 -0.00001 -0.00001 2.04751 R17 2.63291 -0.00003 0.00001 -0.00000 0.00000 2.63292 R18 2.04731 0.00002 -0.00001 0.00006 0.00006 2.04737 R19 2.62205 0.00009 -0.00003 0.00021 0.00018 2.62223 R20 2.04770 -0.00002 0.00000 -0.00006 -0.00006 2.04764 R21 2.04785 -0.00002 -0.00000 -0.00008 -0.00008 2.04776 A1 2.08733 -0.00009 -0.00001 -0.00055 -0.00056 2.08677 A2 2.12578 0.00005 0.00006 0.00019 0.00025 2.12602 A3 2.06999 0.00004 -0.00005 0.00036 0.00031 2.07030 A4 2.03683 0.00012 0.00003 -0.00030 -0.00032 2.03652 A5 1.90799 -0.00032 -0.00322 0.00026 -0.00296 1.90503 A6 1.90502 0.00025 0.00309 -0.00067 0.00241 1.90743 A7 1.92103 -0.00023 -0.00003 -0.00221 -0.00228 1.91874 A8 1.91946 0.00010 0.00027 0.00276 0.00300 1.92246 A9 1.75201 0.00007 -0.00006 0.00025 0.00023 1.75224 A10 1.95367 0.00014 -0.00037 0.00138 0.00097 1.95464 A11 1.89552 0.00004 0.00030 0.00261 0.00288 1.89840 A12 1.92955 -0.00014 0.00023 -0.00317 -0.00300 1.92655 A13 1.90494 0.00031 0.00333 -0.00003 0.00330 1.90824 A14 1.91723 -0.00033 -0.00336 -0.00002 -0.00338 1.91385 A15 1.86027 -0.00000 0.00007 -0.00080 -0.00069 1.85959 A16 1.93302 -0.00007 0.00001 -0.00078 -0.00078 1.93224 A17 1.93923 0.00010 -0.00013 0.00039 0.00025 1.93948 A18 1.94270 -0.00001 0.00013 0.00064 0.00077 1.94347 A19 1.88134 -0.00002 0.00004 -0.00016 -0.00012 1.88122 A20 1.87968 0.00002 -0.00002 -0.00011 -0.00013 1.87955 A21 1.88542 -0.00003 -0.00003 0.00001 -0.00002 1.88540 A22 2.10925 -0.00001 0.00003 -0.00010 -0.00007 2.10918 A23 2.08497 -0.00001 -0.00001 -0.00006 -0.00007 2.08491 A24 2.08896 0.00001 -0.00002 0.00016 0.00014 2.08910 A25 2.09469 0.00001 -0.00001 -0.00002 -0.00003 2.09465 A26 2.09065 0.00001 -0.00001 0.00021 0.00020 2.09085 A27 2.09785 -0.00002 0.00002 -0.00019 -0.00017 2.09768 A28 2.08811 -0.00003 -0.00000 -0.00008 -0.00009 2.08802 A29 2.09809 0.00002 -0.00000 0.00010 0.00010 2.09819 A30 2.09698 0.00001 0.00000 -0.00002 -0.00002 2.09697 A31 2.09850 0.00002 0.00001 0.00021 0.00021 2.09871 A32 2.09469 -0.00002 0.00001 -0.00018 -0.00018 2.09451 A33 2.09000 0.00000 -0.00001 -0.00002 -0.00003 2.08996 A34 2.10581 -0.00004 0.00002 -0.00036 -0.00034 2.10547 A35 2.09029 0.00000 0.00001 0.00003 0.00004 2.09033 A36 2.08697 0.00003 -0.00004 0.00033 0.00029 2.08726 D1 2.28587 0.00030 0.00167 -0.00777 -0.00610 2.27977 D2 -1.80369 -0.00020 -0.00126 -0.01082 -0.01204 -1.81573 D3 0.09697 -0.00015 -0.00128 -0.01073 -0.01205 0.08492 D4 -0.84088 0.00028 0.00160 -0.00780 -0.00620 -0.84708 D5 1.35275 -0.00022 -0.00133 -0.01085 -0.01215 1.34060 D6 -3.02978 -0.00017 -0.00135 -0.01076 -0.01215 -3.04193 D7 -3.11863 -0.00001 -0.00010 0.00026 0.00016 -3.11846 D8 0.02347 -0.00001 -0.00010 0.00034 0.00025 0.02371 D9 0.00859 0.00001 -0.00003 0.00029 0.00026 0.00886 D10 -3.13249 0.00001 -0.00002 0.00037 0.00034 -3.13215 D11 3.12298 0.00001 0.00012 -0.00016 -0.00004 3.12294 D12 -0.03498 0.00001 0.00002 -0.00063 -0.00061 -0.03559 D13 -0.00391 -0.00001 0.00005 -0.00018 -0.00014 -0.00405 D14 3.12132 -0.00001 -0.00005 -0.00065 -0.00071 3.12061 D15 -2.09440 -0.00083 0.00000 0.00000 -0.00000 -2.09440 D16 0.01000 -0.00034 0.00409 0.00257 0.00667 0.01667 D17 2.04522 -0.00040 0.00448 0.00134 0.00583 2.05105 D18 2.00171 -0.00029 0.00449 0.00182 0.00632 2.00802 D19 -2.17708 0.00021 0.00859 0.00439 0.01298 -2.16410 D20 -0.14186 0.00015 0.00897 0.00317 0.01214 -0.12972 D21 0.08723 -0.00031 0.00444 0.00124 0.00568 0.09291 D22 2.19163 0.00019 0.00854 0.00381 0.01235 2.20398 D23 -2.05634 0.00012 0.00892 0.00258 0.01151 -2.04483 D24 3.12517 0.00020 0.00130 -0.00459 -0.00330 3.12187 D25 -1.06757 0.00020 0.00127 -0.00506 -0.00380 -1.07136 D26 1.03451 0.00022 0.00123 -0.00435 -0.00312 1.03139 D27 1.02625 -0.00014 -0.00101 -0.00872 -0.00975 1.01651 D28 3.11670 -0.00015 -0.00104 -0.00919 -0.01025 3.10646 D29 -1.06440 -0.00012 -0.00107 -0.00848 -0.00957 -1.07397 D30 -1.00747 -0.00012 -0.00120 -0.00772 -0.00889 -1.01637 D31 1.08298 -0.00013 -0.00123 -0.00819 -0.00939 1.07359 D32 -3.09813 -0.00010 -0.00127 -0.00748 -0.00872 -3.10684 D33 -0.00708 -0.00001 0.00001 -0.00025 -0.00025 -0.00732 D34 3.13664 -0.00001 0.00001 -0.00010 -0.00009 3.13655 D35 3.13401 -0.00001 0.00000 -0.00033 -0.00033 3.13368 D36 -0.00546 -0.00001 0.00001 -0.00018 -0.00017 -0.00563 D37 0.00074 0.00000 -0.00001 0.00011 0.00010 0.00084 D38 -3.13876 0.00000 0.00001 0.00008 0.00009 -3.13868 D39 3.14020 0.00000 -0.00001 -0.00005 -0.00006 3.14014 D40 0.00070 -0.00000 0.00000 -0.00007 -0.00007 0.00063 D41 0.00390 0.00000 0.00003 -0.00000 0.00003 0.00393 D42 -3.13499 -0.00001 0.00006 -0.00029 -0.00024 -3.13523 D43 -3.13978 0.00000 0.00002 0.00002 0.00004 -3.13974 D44 0.00451 -0.00000 0.00004 -0.00027 -0.00022 0.00428 D45 -0.00229 0.00000 -0.00005 0.00004 -0.00001 -0.00229 D46 -3.12754 0.00001 0.00005 0.00051 0.00056 -3.12698 D47 3.13662 0.00001 -0.00008 0.00033 0.00025 3.13687 D48 0.01136 0.00001 0.00002 0.00080 0.00083 0.01219 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.024888 0.001800 NO RMS Displacement 0.005606 0.001200 NO Predicted change in Energy=-8.233818D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205108 0.247179 -0.371643 2 6 0 0.632119 0.838220 0.937812 3 6 0 2.083680 0.563216 1.381454 4 6 0 2.143444 -0.180467 2.718041 5 1 0 3.178576 -0.381673 3.002090 6 1 0 1.686392 0.408475 3.517255 7 1 0 1.621569 -1.139327 2.663649 8 6 0 -0.988015 -0.473452 -0.445550 9 6 0 -1.396301 -1.056702 -1.640931 10 6 0 -0.617624 -0.918425 -2.783318 11 6 0 0.571476 -0.194792 -2.723125 12 6 0 0.979468 0.381237 -1.528456 13 1 0 1.899262 0.953280 -1.496861 14 1 0 1.180424 -0.078164 -3.611773 15 1 0 -0.933774 -1.368945 -3.716529 16 1 0 -2.323315 -1.616384 -1.677906 17 1 0 -1.603457 -0.578412 0.441195 18 1 0 2.578790 -0.034021 0.612983 19 1 0 2.640886 1.496372 1.456086 20 35 0 0.282318 2.845093 0.911000 21 1 0 -0.061468 0.528719 1.714354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498780 0.000000 3 C 2.588872 1.542554 0.000000 4 C 3.672353 2.547753 1.530719 0.000000 5 H 4.540820 3.497689 2.172113 1.092093 0.000000 6 H 4.164583 2.819521 2.177941 1.092928 1.765317 7 H 3.625157 2.805035 2.180877 1.093035 1.764328 8 C 1.395820 2.501801 3.721281 4.460963 5.408801 9 C 2.423986 3.788817 4.885613 5.683153 6.553077 10 C 2.802088 4.300519 5.180504 6.199438 6.940474 11 C 2.420544 3.804373 4.439472 5.663708 6.293647 12 C 1.398506 2.532185 3.117688 4.438817 5.093521 13 H 2.152870 2.747093 2.910474 4.371546 4.864083 14 H 3.399342 4.673234 5.114641 6.403469 6.915773 15 H 3.885507 5.383910 6.231188 7.230867 7.938889 16 H 3.401781 4.647758 5.790677 6.429475 7.327870 17 H 2.147840 2.692820 3.972705 4.402461 5.428143 18 H 2.585136 2.157741 1.091959 2.154586 2.487657 19 H 3.291518 2.176446 1.089417 2.156796 2.491243 20 Br 2.898326 2.037307 2.945029 3.985374 4.813833 21 H 2.121724 1.086219 2.171098 2.524276 3.603465 6 7 8 9 10 6 H 0.000000 7 H 1.768767 0.000000 8 C 4.861489 4.113446 0.000000 9 C 6.185194 5.257735 1.391335 0.000000 10 C 6.838594 5.893405 2.408391 1.389426 0.000000 11 C 6.367835 5.568858 2.774349 2.405448 1.393279 12 C 5.095065 4.505347 2.402950 2.779316 2.411328 13 H 5.048117 4.665401 3.387799 3.862838 3.390127 14 H 7.163509 6.379780 3.857893 3.388401 2.150663 15 H 7.896336 6.876712 3.391776 2.149309 1.083421 16 H 6.867860 5.885473 2.146630 1.083497 2.149061 17 H 4.610770 3.956605 1.084483 2.146375 3.388946 18 H 3.070337 2.518572 3.746424 4.682666 4.747009 19 H 2.518530 3.073129 4.545916 5.692854 5.866999 20 Br 3.834201 4.554227 3.803514 4.955212 5.349949 21 H 2.513946 2.552675 2.555000 3.943764 4.757372 11 12 13 14 15 11 C 0.000000 12 C 1.387625 0.000000 13 H 2.141216 1.083629 0.000000 14 H 1.083565 2.142811 2.460377 0.000000 15 H 2.152037 3.392830 4.283193 2.479298 0.000000 16 H 3.390166 3.862797 4.946322 4.287440 2.479523 17 H 3.858811 3.387027 4.286162 4.942346 4.284867 18 H 3.896765 2.704817 2.426513 4.450387 5.732783 19 H 4.960676 3.593234 3.092710 5.504117 6.909716 20 Br 4.746723 3.536601 3.462840 5.459624 6.375815 21 H 4.540408 3.408975 3.786372 5.502565 5.818636 16 17 18 19 20 16 H 0.000000 17 H 2.467016 0.000000 18 H 5.637613 4.221027 0.000000 19 H 6.644881 4.832099 1.748365 0.000000 20 Br 5.778974 3.936655 3.694848 2.771103 0.000000 21 H 4.607043 2.285696 2.915588 2.881973 2.475714 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3462097 0.5793105 0.4824503 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 737.5979620082 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.07D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.002688 0.003471 -0.004002 Rot= 0.999998 0.001094 0.000165 0.001596 Ang= 0.22 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83156056 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138505 0.000430805 -0.000227043 2 6 -0.000183695 -0.000483539 0.000411118 3 6 0.000040180 -0.000333465 -0.000414169 4 6 0.000010012 0.000409170 0.000264572 5 1 -0.000004249 -0.000000832 -0.000003079 6 1 -0.000003419 0.000001503 -0.000016265 7 1 0.000002173 -0.000001553 -0.000001380 8 6 0.000005408 0.000001013 0.000002219 9 6 -0.000003912 0.000007065 0.000004808 10 6 0.000007820 -0.000004672 -0.000003578 11 6 0.000004774 -0.000001016 0.000002310 12 6 0.000000651 -0.000017370 -0.000018235 13 1 0.000003301 -0.000000031 0.000001986 14 1 0.000003538 0.000002683 -0.000001587 15 1 0.000000841 0.000006181 0.000001588 16 1 -0.000001364 -0.000001385 0.000006250 17 1 -0.000008643 -0.000004733 -0.000003051 18 1 -0.000017770 -0.000015381 -0.000028808 19 1 -0.000008325 -0.000016773 0.000003784 20 35 -0.000004443 0.000024521 0.000003508 21 1 0.000018618 -0.000002192 0.000015051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483539 RMS 0.000139110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452308 RMS 0.000075034 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 41 out of 61 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= -7.90D-06 DEPred=-8.23D-06 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 4.54D-02 DXNew= 1.4077D+00 1.3615D-01 Trust test= 9.59D-01 RLast= 4.54D-02 DXMaxT set to 8.37D-01 ITU= 1 1 0 Eigenvalues --- 0.00260 0.00267 0.01200 0.01645 0.02045 Eigenvalues --- 0.02056 0.02183 0.02242 0.02300 0.02558 Eigenvalues --- 0.02714 0.02858 0.03366 0.04296 0.05149 Eigenvalues --- 0.05409 0.05497 0.07650 0.09944 0.10639 Eigenvalues --- 0.11826 0.12593 0.14060 0.14336 0.15167 Eigenvalues --- 0.15558 0.15861 0.15906 0.16150 0.17006 Eigenvalues --- 0.20798 0.21131 0.21874 0.22009 0.22400 Eigenvalues --- 0.22791 0.27418 0.29696 0.31592 0.32756 Eigenvalues --- 0.33730 0.34566 0.34721 0.34796 0.35195 Eigenvalues --- 0.35263 0.35441 0.35576 0.35583 0.35648 Eigenvalues --- 0.35955 0.42483 0.42609 0.46032 0.47295 Eigenvalues --- 0.482651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.01859900D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93489 0.06511 Iteration 1 RMS(Cart)= 0.00095498 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83228 -0.00000 -0.00002 -0.00005 -0.00007 2.83221 R2 2.63772 0.00000 0.00001 0.00000 0.00001 2.63773 R3 2.64279 0.00001 0.00002 0.00002 0.00004 2.64284 R4 2.91500 -0.00005 0.00005 -0.00024 -0.00019 2.91482 R5 3.84995 0.00002 -0.00005 0.00041 0.00036 3.85031 R6 2.05266 -0.00000 0.00001 -0.00001 -0.00000 2.05266 R7 2.89264 0.00001 -0.00002 0.00008 0.00007 2.89271 R8 2.06350 0.00002 0.00004 0.00002 0.00006 2.06356 R9 2.05870 -0.00002 -0.00005 -0.00002 -0.00007 2.05863 R10 2.06376 -0.00000 -0.00001 -0.00001 -0.00002 2.06374 R11 2.06534 -0.00001 0.00000 -0.00003 -0.00003 2.06531 R12 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06553 R13 2.62924 -0.00000 -0.00000 -0.00001 -0.00002 2.62923 R14 2.04938 0.00000 0.00000 0.00000 0.00001 2.04938 R15 2.62563 0.00001 0.00001 0.00002 0.00003 2.62566 R16 2.04751 0.00000 0.00000 0.00000 0.00000 2.04752 R17 2.63292 -0.00000 -0.00000 -0.00001 -0.00001 2.63290 R18 2.04737 -0.00000 -0.00000 -0.00001 -0.00001 2.04736 R19 2.62223 -0.00001 -0.00001 -0.00001 -0.00003 2.62220 R20 2.04764 0.00000 0.00000 0.00001 0.00001 2.04765 R21 2.04776 0.00000 0.00001 -0.00000 0.00000 2.04776 A1 2.08677 0.00002 0.00004 0.00004 0.00008 2.08685 A2 2.12602 -0.00002 -0.00002 -0.00003 -0.00005 2.12598 A3 2.07030 -0.00000 -0.00002 -0.00001 -0.00003 2.07027 A4 2.03652 -0.00001 0.00002 0.00009 0.00012 2.03663 A5 1.90503 -0.00016 0.00019 -0.00023 -0.00004 1.90499 A6 1.90743 0.00018 -0.00016 0.00032 0.00016 1.90759 A7 1.91874 -0.00001 0.00015 -0.00017 -0.00002 1.91872 A8 1.92246 0.00000 -0.00020 0.00005 -0.00015 1.92231 A9 1.75224 -0.00000 -0.00001 -0.00008 -0.00010 1.75214 A10 1.95464 -0.00001 -0.00006 -0.00003 -0.00009 1.95454 A11 1.89840 -0.00002 -0.00019 -0.00002 -0.00021 1.89819 A12 1.92655 0.00002 0.00020 -0.00007 0.00013 1.92668 A13 1.90824 0.00020 -0.00021 0.00027 0.00006 1.90829 A14 1.91385 -0.00018 0.00022 -0.00022 0.00000 1.91385 A15 1.85959 0.00000 0.00004 0.00007 0.00012 1.85971 A16 1.93224 0.00000 0.00005 -0.00000 0.00005 1.93229 A17 1.93948 -0.00002 -0.00002 -0.00015 -0.00016 1.93932 A18 1.94347 0.00000 -0.00005 0.00004 -0.00001 1.94346 A19 1.88122 0.00001 0.00001 0.00006 0.00007 1.88129 A20 1.87955 -0.00000 0.00001 0.00001 0.00002 1.87957 A21 1.88540 0.00001 0.00000 0.00004 0.00005 1.88545 A22 2.10918 -0.00001 0.00000 -0.00001 -0.00001 2.10917 A23 2.08491 0.00001 0.00000 0.00006 0.00007 2.08497 A24 2.08910 -0.00001 -0.00001 -0.00005 -0.00006 2.08904 A25 2.09465 0.00000 0.00000 0.00002 0.00002 2.09468 A26 2.09085 -0.00001 -0.00001 -0.00004 -0.00005 2.09079 A27 2.09768 0.00000 0.00001 0.00002 0.00003 2.09771 A28 2.08802 0.00000 0.00001 -0.00001 -0.00000 2.08802 A29 2.09819 0.00000 -0.00001 0.00003 0.00002 2.09821 A30 2.09697 -0.00000 0.00000 -0.00002 -0.00002 2.09695 A31 2.09871 -0.00001 -0.00001 -0.00002 -0.00003 2.09868 A32 2.09451 0.00001 0.00001 0.00003 0.00004 2.09455 A33 2.08996 -0.00000 0.00000 -0.00001 -0.00001 2.08996 A34 2.10547 0.00001 0.00002 0.00003 0.00005 2.10552 A35 2.09033 -0.00001 -0.00000 -0.00001 -0.00001 2.09032 A36 2.08726 -0.00000 -0.00002 -0.00002 -0.00003 2.08723 D1 2.27977 0.00011 0.00040 0.00105 0.00145 2.28122 D2 -1.81573 -0.00006 0.00078 0.00069 0.00147 -1.81426 D3 0.08492 -0.00004 0.00078 0.00063 0.00141 0.08633 D4 -0.84708 0.00011 0.00040 0.00112 0.00152 -0.84556 D5 1.34060 -0.00005 0.00079 0.00076 0.00155 1.34215 D6 -3.04193 -0.00004 0.00079 0.00070 0.00149 -3.04044 D7 -3.11846 0.00000 -0.00001 -0.00001 -0.00002 -3.11849 D8 0.02371 0.00000 -0.00002 0.00002 0.00000 0.02372 D9 0.00886 -0.00000 -0.00002 -0.00008 -0.00009 0.00876 D10 -3.13215 -0.00000 -0.00002 -0.00005 -0.00007 -3.13222 D11 3.12294 -0.00000 0.00000 0.00000 0.00000 3.12294 D12 -0.03559 -0.00000 0.00004 -0.00005 -0.00001 -0.03560 D13 -0.00405 0.00000 0.00001 0.00007 0.00008 -0.00397 D14 3.12061 0.00000 0.00005 0.00002 0.00007 3.12068 D15 -2.09440 -0.00045 0.00000 0.00000 0.00000 -2.09440 D16 0.01667 -0.00023 -0.00043 0.00031 -0.00012 0.01654 D17 2.05105 -0.00023 -0.00038 0.00035 -0.00003 2.05102 D18 2.00802 -0.00022 -0.00041 0.00039 -0.00002 2.00800 D19 -2.16410 0.00001 -0.00085 0.00070 -0.00014 -2.16424 D20 -0.12972 0.00001 -0.00079 0.00074 -0.00005 -0.12977 D21 0.09291 -0.00021 -0.00037 0.00056 0.00019 0.09310 D22 2.20398 0.00002 -0.00080 0.00086 0.00006 2.20404 D23 -2.04483 0.00002 -0.00075 0.00091 0.00016 -2.04467 D24 3.12187 0.00007 0.00021 0.00028 0.00049 3.12236 D25 -1.07136 0.00007 0.00025 0.00026 0.00050 -1.07086 D26 1.03139 0.00007 0.00020 0.00024 0.00044 1.03183 D27 1.01651 -0.00003 0.00063 0.00014 0.00077 1.01728 D28 3.10646 -0.00002 0.00067 0.00012 0.00079 3.10724 D29 -1.07397 -0.00003 0.00062 0.00010 0.00072 -1.07325 D30 -1.01637 -0.00004 0.00058 0.00001 0.00059 -1.01577 D31 1.07359 -0.00004 0.00061 -0.00000 0.00061 1.07419 D32 -3.10684 -0.00004 0.00057 -0.00002 0.00055 -3.10630 D33 -0.00732 0.00000 0.00002 0.00005 0.00006 -0.00726 D34 3.13655 0.00000 0.00001 -0.00003 -0.00002 3.13653 D35 3.13368 0.00000 0.00002 0.00002 0.00004 3.13372 D36 -0.00563 -0.00000 0.00001 -0.00006 -0.00004 -0.00567 D37 0.00084 -0.00000 -0.00001 -0.00001 -0.00001 0.00082 D38 -3.13868 0.00000 -0.00001 0.00006 0.00006 -3.13862 D39 3.14014 0.00000 0.00000 0.00007 0.00007 3.14021 D40 0.00063 0.00000 0.00000 0.00014 0.00014 0.00077 D41 0.00393 -0.00000 -0.00000 -0.00000 -0.00000 0.00392 D42 -3.13523 0.00000 0.00002 0.00002 0.00003 -3.13520 D43 -3.13974 -0.00000 -0.00000 -0.00007 -0.00008 -3.13982 D44 0.00428 -0.00000 0.00001 -0.00005 -0.00004 0.00424 D45 -0.00229 -0.00000 0.00000 -0.00003 -0.00003 -0.00232 D46 -3.12698 -0.00000 -0.00004 0.00002 -0.00002 -3.12700 D47 3.13687 -0.00000 -0.00002 -0.00005 -0.00006 3.13681 D48 0.01219 -0.00000 -0.00005 -0.00000 -0.00006 0.01213 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002979 0.001800 NO RMS Displacement 0.000955 0.001200 YES Predicted change in Energy=-4.950543D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204939 0.246935 -0.371452 2 6 0 0.631928 0.837822 0.938039 3 6 0 2.083661 0.563703 1.381317 4 6 0 2.144033 -0.180328 2.717724 5 1 0 3.179313 -0.380537 3.001901 6 1 0 1.686199 0.408006 3.516917 7 1 0 1.623145 -1.139703 2.662978 8 6 0 -0.988607 -0.472965 -0.445744 9 6 0 -1.396821 -1.056008 -1.641240 10 6 0 -0.617625 -0.918336 -2.783365 11 6 0 0.571927 -0.195491 -2.722795 12 6 0 0.979824 0.380343 -1.528015 13 1 0 1.899998 0.951761 -1.496129 14 1 0 1.181292 -0.079288 -3.611218 15 1 0 -0.933748 -1.368651 -3.716677 16 1 0 -2.324166 -1.615128 -1.678462 17 1 0 -1.604486 -0.577527 0.440750 18 1 0 2.578828 -0.033110 0.612506 19 1 0 2.640350 1.497114 1.456116 20 35 0 0.280752 2.844657 0.911889 21 1 0 -0.061177 0.527759 1.714786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498743 0.000000 3 C 2.588849 1.542455 0.000000 4 C 3.672281 2.547621 1.530755 0.000000 5 H 4.540940 3.497585 2.172172 1.092083 0.000000 6 H 4.164072 2.819015 2.177844 1.092912 1.765342 7 H 3.625167 2.805091 2.180899 1.093034 1.764330 8 C 1.395825 2.501829 3.721782 4.461681 5.409839 9 C 2.423975 3.788811 4.886008 5.683752 6.554084 10 C 2.802105 4.300502 5.180537 6.199468 6.940841 11 C 2.420586 3.804344 4.439082 5.663126 6.293238 12 C 1.398529 2.532141 3.117096 4.438021 5.092821 13 H 2.152883 2.747026 2.909298 4.370096 4.862503 14 H 3.399378 4.673181 5.114011 6.402545 6.914924 15 H 3.885519 5.383887 6.231235 7.230931 7.939328 16 H 3.401753 4.647745 5.791243 6.430389 7.329277 17 H 2.147889 2.692964 3.973600 4.403836 5.429828 18 H 2.584946 2.157524 1.091991 2.154684 2.488071 19 H 3.291532 2.176426 1.089382 2.156802 2.491085 20 Br 2.898426 2.037497 2.945097 3.985397 4.813697 21 H 2.121807 1.086219 2.170904 2.523931 3.603116 6 7 8 9 10 6 H 0.000000 7 H 1.768783 0.000000 8 C 4.861418 4.114601 0.000000 9 C 6.185058 5.258659 1.391326 0.000000 10 C 6.838154 5.893446 2.408414 1.389442 0.000000 11 C 6.367089 5.568046 2.774386 2.405456 1.393273 12 C 5.094219 4.504311 2.402949 2.779274 2.411289 13 H 5.046981 4.663586 3.387800 3.862798 3.390083 14 H 7.162590 6.378498 3.857935 3.388430 2.150684 15 H 7.895918 6.876781 3.391794 2.149330 1.083415 16 H 6.867901 5.886883 2.146590 1.083499 2.149095 17 H 4.611148 3.958780 1.084487 2.146335 3.388948 18 H 3.070338 2.518395 3.746993 4.683105 4.746881 19 H 2.518623 3.073113 4.546164 5.693048 5.867027 20 Br 3.833891 4.554499 3.802770 4.954585 5.349963 21 H 2.513035 2.552732 2.555281 3.944004 4.757540 11 12 13 14 15 11 C 0.000000 12 C 1.387611 0.000000 13 H 2.141184 1.083630 0.000000 14 H 1.083570 2.142798 2.460325 0.000000 15 H 2.152014 3.392784 4.283137 2.479309 0.000000 16 H 3.390185 3.862757 4.946284 4.287491 2.479583 17 H 3.858852 3.387065 4.286214 4.942392 4.284854 18 H 3.895927 2.703624 2.424277 4.449166 5.732685 19 H 4.960502 3.592988 3.092132 5.503796 6.909745 20 Br 4.747442 3.537609 3.464616 5.460671 6.375783 21 H 4.540488 3.408984 3.786286 5.502595 5.818809 16 17 18 19 20 16 H 0.000000 17 H 2.466905 0.000000 18 H 5.638321 4.222085 0.000000 19 H 6.645152 4.832570 1.748441 0.000000 20 Br 5.777993 3.935408 3.694905 2.771237 0.000000 21 H 4.607300 2.286181 2.915342 2.881807 2.475798 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3461521 0.5792968 0.4824496 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 737.5882079634 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.07D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.000441 -0.000542 0.000282 Rot= 1.000000 -0.000091 -0.000008 -0.000164 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83156061 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152581 0.000419559 -0.000243136 2 6 -0.000215584 -0.000445420 0.000431865 3 6 0.000059866 -0.000391942 -0.000429746 4 6 0.000008415 0.000418240 0.000237644 5 1 -0.000000058 -0.000000421 -0.000002108 6 1 -0.000000758 -0.000000420 0.000000303 7 1 -0.000000508 0.000000900 0.000000841 8 6 0.000001402 0.000001699 0.000001787 9 6 -0.000000192 0.000001265 0.000000781 10 6 -0.000000162 0.000000077 -0.000000185 11 6 -0.000001597 -0.000001524 -0.000002619 12 6 -0.000000953 0.000001283 0.000001874 13 1 0.000000658 -0.000000682 0.000000886 14 1 0.000000398 -0.000001029 0.000000904 15 1 -0.000001202 -0.000000105 0.000000323 16 1 -0.000000435 -0.000000143 0.000000340 17 1 -0.000001497 0.000000166 -0.000001113 18 1 -0.000000181 -0.000000030 0.000002953 19 1 0.000000427 -0.000000545 -0.000000502 20 35 0.000000741 -0.000001291 -0.000000162 21 1 -0.000001360 0.000000362 -0.000000929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445420 RMS 0.000141602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452127 RMS 0.000074448 Search for a local minimum. Step number 4 out of a maximum of 115 on scan point 41 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.67D-08 DEPred=-4.95D-08 R= 9.43D-01 Trust test= 9.43D-01 RLast= 4.15D-03 DXMaxT set to 8.37D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00266 0.00272 0.01214 0.01652 0.02037 Eigenvalues --- 0.02058 0.02184 0.02244 0.02300 0.02560 Eigenvalues --- 0.02715 0.02858 0.03372 0.04285 0.05151 Eigenvalues --- 0.05409 0.05503 0.07688 0.09966 0.10593 Eigenvalues --- 0.11837 0.12597 0.14091 0.14335 0.15156 Eigenvalues --- 0.15514 0.15861 0.15901 0.16144 0.17007 Eigenvalues --- 0.20819 0.21065 0.21865 0.22028 0.22390 Eigenvalues --- 0.22784 0.27329 0.29754 0.31517 0.32896 Eigenvalues --- 0.33748 0.34555 0.34734 0.34791 0.35208 Eigenvalues --- 0.35263 0.35441 0.35576 0.35582 0.35651 Eigenvalues --- 0.35956 0.42500 0.42609 0.46052 0.47293 Eigenvalues --- 0.482951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-9.86094879D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.90767 0.08953 0.00280 Iteration 1 RMS(Cart)= 0.00007545 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83221 0.00000 0.00001 0.00000 0.00001 2.83222 R2 2.63773 -0.00000 -0.00000 -0.00000 -0.00000 2.63772 R3 2.64284 -0.00000 -0.00000 -0.00000 -0.00000 2.64283 R4 2.91482 0.00000 0.00002 -0.00001 0.00001 2.91483 R5 3.85031 -0.00000 -0.00004 0.00000 -0.00003 3.85028 R6 2.05266 0.00000 0.00000 0.00000 0.00000 2.05266 R7 2.89271 0.00000 -0.00001 0.00002 0.00001 2.89272 R8 2.06356 -0.00000 -0.00000 -0.00000 -0.00001 2.06356 R9 2.05863 -0.00000 0.00000 -0.00000 -0.00000 2.05863 R10 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R11 2.06531 0.00000 0.00000 -0.00000 0.00000 2.06531 R12 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R13 2.62923 -0.00000 0.00000 -0.00000 0.00000 2.62923 R14 2.04938 -0.00000 -0.00000 -0.00000 -0.00000 2.04938 R15 2.62566 -0.00000 -0.00000 0.00000 -0.00000 2.62566 R16 2.04752 0.00000 -0.00000 0.00000 0.00000 2.04752 R17 2.63290 -0.00000 0.00000 -0.00000 0.00000 2.63290 R18 2.04736 0.00000 0.00000 -0.00000 0.00000 2.04736 R19 2.62220 0.00000 0.00000 0.00000 0.00000 2.62221 R20 2.04765 -0.00000 -0.00000 -0.00000 -0.00000 2.04765 R21 2.04776 0.00000 -0.00000 0.00000 0.00000 2.04777 A1 2.08685 0.00000 -0.00001 0.00001 0.00000 2.08686 A2 2.12598 -0.00000 0.00000 -0.00001 -0.00001 2.12597 A3 2.07027 0.00000 0.00000 0.00000 0.00000 2.07027 A4 2.03663 0.00000 -0.00001 0.00000 -0.00001 2.03663 A5 1.90499 -0.00017 0.00001 0.00000 0.00001 1.90500 A6 1.90759 0.00016 -0.00002 -0.00000 -0.00002 1.90757 A7 1.91872 -0.00001 0.00001 0.00000 0.00001 1.91873 A8 1.92231 0.00002 0.00001 -0.00001 -0.00000 1.92231 A9 1.75214 -0.00000 0.00001 -0.00000 0.00000 1.75215 A10 1.95454 -0.00000 0.00001 -0.00000 0.00001 1.95455 A11 1.89819 -0.00000 0.00001 -0.00001 0.00000 1.89820 A12 1.92668 0.00001 -0.00000 0.00000 0.00000 1.92668 A13 1.90829 0.00018 -0.00001 -0.00000 -0.00002 1.90828 A14 1.91385 -0.00018 0.00001 -0.00001 0.00000 1.91385 A15 1.85971 -0.00000 -0.00001 0.00001 0.00000 1.85971 A16 1.93229 -0.00000 -0.00000 -0.00002 -0.00002 1.93227 A17 1.93932 0.00000 0.00001 -0.00000 0.00001 1.93933 A18 1.94346 0.00000 -0.00000 0.00000 -0.00000 1.94346 A19 1.88129 0.00000 -0.00001 0.00002 0.00001 1.88130 A20 1.87957 0.00000 -0.00000 0.00000 0.00000 1.87957 A21 1.88545 -0.00000 -0.00000 -0.00000 -0.00001 1.88544 A22 2.10917 -0.00000 0.00000 -0.00000 -0.00000 2.10917 A23 2.08497 0.00000 -0.00001 0.00002 0.00001 2.08499 A24 2.08904 -0.00000 0.00000 -0.00002 -0.00001 2.08903 A25 2.09468 0.00000 -0.00000 0.00001 0.00000 2.09468 A26 2.09079 -0.00000 0.00000 -0.00000 0.00000 2.09080 A27 2.09771 -0.00000 -0.00000 -0.00000 -0.00000 2.09770 A28 2.08802 -0.00000 0.00000 -0.00000 -0.00000 2.08802 A29 2.09821 -0.00000 -0.00000 -0.00000 -0.00000 2.09821 A30 2.09695 0.00000 0.00000 0.00000 0.00001 2.09696 A31 2.09868 -0.00000 0.00000 -0.00000 -0.00000 2.09868 A32 2.09455 0.00000 -0.00000 0.00001 0.00001 2.09455 A33 2.08996 -0.00000 0.00000 -0.00000 -0.00000 2.08995 A34 2.10552 0.00000 -0.00000 0.00000 0.00000 2.10552 A35 2.09032 -0.00000 0.00000 -0.00001 -0.00001 2.09031 A36 2.08723 0.00000 0.00000 0.00001 0.00001 2.08724 D1 2.28122 0.00011 -0.00012 -0.00000 -0.00012 2.28110 D2 -1.81426 -0.00005 -0.00010 0.00001 -0.00009 -1.81436 D3 0.08633 -0.00006 -0.00010 0.00000 -0.00009 0.08624 D4 -0.84556 0.00011 -0.00012 0.00000 -0.00012 -0.84568 D5 1.34215 -0.00005 -0.00011 0.00001 -0.00010 1.34205 D6 -3.04044 -0.00006 -0.00010 0.00001 -0.00010 -3.04054 D7 -3.11849 -0.00000 0.00000 0.00000 0.00000 -3.11848 D8 0.02372 -0.00000 -0.00000 0.00000 0.00000 0.02372 D9 0.00876 0.00000 0.00001 -0.00000 0.00000 0.00877 D10 -3.13222 0.00000 0.00001 -0.00000 0.00000 -3.13222 D11 3.12294 0.00000 -0.00000 0.00000 0.00000 3.12294 D12 -0.03560 0.00000 0.00000 0.00001 0.00001 -0.03558 D13 -0.00397 -0.00000 -0.00001 0.00001 -0.00000 -0.00397 D14 3.12068 0.00000 -0.00000 0.00002 0.00001 3.12069 D15 -2.09440 -0.00045 -0.00000 0.00000 0.00000 -2.09440 D16 0.01654 -0.00023 -0.00001 -0.00001 -0.00001 0.01653 D17 2.05102 -0.00023 -0.00001 0.00000 -0.00001 2.05101 D18 2.00800 -0.00021 -0.00002 -0.00001 -0.00002 2.00798 D19 -2.16424 0.00001 -0.00002 -0.00001 -0.00004 -2.16428 D20 -0.12977 0.00001 -0.00003 -0.00000 -0.00003 -0.12980 D21 0.09310 -0.00021 -0.00003 -0.00000 -0.00004 0.09306 D22 2.20404 0.00001 -0.00004 -0.00001 -0.00005 2.20399 D23 -2.04467 0.00001 -0.00005 0.00000 -0.00004 -2.04472 D24 3.12236 0.00008 -0.00004 -0.00003 -0.00006 3.12230 D25 -1.07086 0.00008 -0.00004 -0.00001 -0.00005 -1.07091 D26 1.03183 0.00008 -0.00003 -0.00002 -0.00005 1.03179 D27 1.01728 -0.00004 -0.00004 -0.00002 -0.00006 1.01722 D28 3.10724 -0.00004 -0.00004 -0.00000 -0.00005 3.10720 D29 -1.07325 -0.00004 -0.00004 -0.00001 -0.00005 -1.07330 D30 -1.01577 -0.00004 -0.00003 -0.00002 -0.00005 -1.01583 D31 1.07419 -0.00004 -0.00003 -0.00001 -0.00004 1.07415 D32 -3.10630 -0.00004 -0.00003 -0.00002 -0.00004 -3.10634 D33 -0.00726 -0.00000 -0.00001 -0.00000 -0.00001 -0.00727 D34 3.13653 -0.00000 0.00000 -0.00002 -0.00002 3.13651 D35 3.13372 -0.00000 -0.00000 -0.00000 -0.00001 3.13371 D36 -0.00567 -0.00000 0.00000 -0.00002 -0.00002 -0.00569 D37 0.00082 0.00000 0.00000 0.00001 0.00001 0.00083 D38 -3.13862 0.00000 -0.00001 0.00001 0.00000 -3.13861 D39 3.14021 0.00000 -0.00001 0.00002 0.00002 3.14023 D40 0.00077 0.00000 -0.00001 0.00003 0.00001 0.00078 D41 0.00392 -0.00000 0.00000 -0.00000 -0.00000 0.00392 D42 -3.13520 -0.00000 -0.00000 -0.00001 -0.00002 -3.13521 D43 -3.13982 0.00000 0.00001 -0.00001 -0.00000 -3.13982 D44 0.00424 -0.00000 0.00000 -0.00002 -0.00001 0.00423 D45 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D46 -3.12700 -0.00000 0.00000 -0.00001 -0.00001 -3.12701 D47 3.13681 0.00000 0.00001 0.00001 0.00001 3.13682 D48 0.01213 0.00000 0.00000 -0.00000 0.00000 0.01213 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000260 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-1.838571D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4987 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3958 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3985 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5425 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0375 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0862 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5308 -DE/DX = 0.0 ! ! R8 R(3,18) 1.092 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0894 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0921 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0929 -DE/DX = 0.0 ! ! R12 R(4,7) 1.093 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3913 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3894 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3933 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3876 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0836 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.5678 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.8094 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.6175 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.6906 -DE/DX = 0.0 ! ! A5 A(1,2,20) 109.1477 -DE/DX = -0.0002 ! ! A6 A(1,2,21) 109.2969 -DE/DX = 0.0002 ! ! A7 A(3,2,20) 109.9347 -DE/DX = 0.0 ! ! A8 A(3,2,21) 110.1405 -DE/DX = 0.0 ! ! A9 A(20,2,21) 100.3904 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9871 -DE/DX = 0.0 ! ! A11 A(2,3,18) 108.7584 -DE/DX = 0.0 ! ! A12 A(2,3,19) 110.3906 -DE/DX = 0.0 ! ! A13 A(4,3,18) 109.3372 -DE/DX = 0.0002 ! ! A14 A(4,3,19) 109.6556 -DE/DX = -0.0002 ! ! A15 A(18,3,19) 106.5533 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.7121 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.1147 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.352 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.79 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.6913 -DE/DX = 0.0 ! ! A21 A(6,4,7) 108.0281 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.8467 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.4603 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.693 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.0163 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7937 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.1899 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.6348 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2187 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1464 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.2454 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0088 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.7456 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6374 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.7662 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.5893 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 130.704 -DE/DX = 0.0001 ! ! D2 D(8,1,2,20) -103.9496 -DE/DX = -0.0001 ! ! D3 D(8,1,2,21) 4.9465 -DE/DX = -0.0001 ! ! D4 D(12,1,2,3) -48.447 -DE/DX = 0.0001 ! ! D5 D(12,1,2,20) 76.8994 -DE/DX = -0.0001 ! ! D6 D(12,1,2,21) -174.2045 -DE/DX = -0.0001 ! ! D7 D(2,1,8,9) -178.6761 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.3589 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.5021 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.463 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 178.9313 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -2.0395 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.2275 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 178.8017 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -120.0001 -DE/DX = -0.0005 ! ! D16 D(1,2,3,18) 0.9478 -DE/DX = -0.0002 ! ! D17 D(1,2,3,19) 117.5147 -DE/DX = -0.0002 ! ! D18 D(20,2,3,4) 115.0502 -DE/DX = -0.0002 ! ! D19 D(20,2,3,18) -124.0019 -DE/DX = 0.0 ! ! D20 D(20,2,3,19) -7.435 -DE/DX = 0.0 ! ! D21 D(21,2,3,4) 5.3342 -DE/DX = -0.0002 ! ! D22 D(21,2,3,18) 126.2821 -DE/DX = 0.0 ! ! D23 D(21,2,3,19) -117.151 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) 178.898 -DE/DX = 0.0001 ! ! D25 D(2,3,4,6) -61.3557 -DE/DX = 0.0001 ! ! D26 D(2,3,4,7) 59.1198 -DE/DX = 0.0001 ! ! D27 D(18,3,4,5) 58.2856 -DE/DX = 0.0 ! ! D28 D(18,3,4,6) 178.032 -DE/DX = 0.0 ! ! D29 D(18,3,4,7) -61.4926 -DE/DX = 0.0 ! ! D30 D(19,3,4,5) -58.1995 -DE/DX = 0.0 ! ! D31 D(19,3,4,6) 61.5468 -DE/DX = 0.0 ! ! D32 D(19,3,4,7) -177.9777 -DE/DX = 0.0 ! ! D33 D(1,8,9,10) -0.416 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.7099 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.549 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.3251 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 0.0471 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.8295 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.9207 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) 0.0441 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.2249 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.6336 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) -179.8984 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.2432 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) -0.133 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -179.1639 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.7258 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.695 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01776752 RMS(Int)= 0.00823228 Iteration 2 RMS(Cart)= 0.00021457 RMS(Int)= 0.00823130 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00823130 Iteration 1 RMS(Cart)= 0.01156574 RMS(Int)= 0.00534033 Iteration 2 RMS(Cart)= 0.00752081 RMS(Int)= 0.00591757 Iteration 3 RMS(Cart)= 0.00488683 RMS(Int)= 0.00679594 Iteration 4 RMS(Cart)= 0.00317390 RMS(Int)= 0.00750715 Iteration 5 RMS(Cart)= 0.00206082 RMS(Int)= 0.00801190 Iteration 6 RMS(Cart)= 0.00133786 RMS(Int)= 0.00835420 Iteration 7 RMS(Cart)= 0.00086842 RMS(Int)= 0.00858176 Iteration 8 RMS(Cart)= 0.00056367 RMS(Int)= 0.00873154 Iteration 9 RMS(Cart)= 0.00036584 RMS(Int)= 0.00882957 Iteration 10 RMS(Cart)= 0.00023744 RMS(Int)= 0.00889354 Iteration 11 RMS(Cart)= 0.00015410 RMS(Int)= 0.00893519 Iteration 12 RMS(Cart)= 0.00010001 RMS(Int)= 0.00896227 Iteration 13 RMS(Cart)= 0.00006491 RMS(Int)= 0.00897988 Iteration 14 RMS(Cart)= 0.00004212 RMS(Int)= 0.00899131 Iteration 15 RMS(Cart)= 0.00002734 RMS(Int)= 0.00899874 Iteration 16 RMS(Cart)= 0.00001774 RMS(Int)= 0.00900356 Iteration 17 RMS(Cart)= 0.00001151 RMS(Int)= 0.00900669 Iteration 18 RMS(Cart)= 0.00000747 RMS(Int)= 0.00900872 Iteration 19 RMS(Cart)= 0.00000485 RMS(Int)= 0.00901004 Iteration 20 RMS(Cart)= 0.00000315 RMS(Int)= 0.00901089 Iteration 21 RMS(Cart)= 0.00000204 RMS(Int)= 0.00901145 Iteration 22 RMS(Cart)= 0.00000133 RMS(Int)= 0.00901181 Iteration 23 RMS(Cart)= 0.00000086 RMS(Int)= 0.00901204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.213302 0.274014 -0.369942 2 6 0 0.638310 0.895366 0.926066 3 6 0 2.081713 0.610942 1.389668 4 6 0 2.117472 -0.224104 2.672518 5 1 0 3.147357 -0.445062 2.960964 6 1 0 1.645313 0.308252 3.502280 7 1 0 1.597369 -1.176832 2.541973 8 6 0 -0.975787 -0.454788 -0.427146 9 6 0 -1.381906 -1.065745 -1.609378 10 6 0 -0.605112 -0.947565 -2.755332 11 6 0 0.579948 -0.216134 -2.711902 12 6 0 0.985797 0.387596 -1.530229 13 1 0 1.902403 0.965328 -1.511847 14 1 0 1.187399 -0.115084 -3.603494 15 1 0 -0.919638 -1.419658 -3.678393 16 1 0 -2.305755 -1.631360 -1.633333 17 1 0 -1.589829 -0.544294 0.462277 18 1 0 2.591311 0.030271 0.617909 19 1 0 2.635571 1.543261 1.493859 20 35 0 0.280286 2.901139 0.938872 21 1 0 -0.065965 0.565486 1.684437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498782 0.000000 3 C 2.588573 1.542478 0.000000 4 C 3.623610 2.547789 1.531106 0.000000 5 H 4.496741 3.497552 2.172490 1.092102 0.000000 6 H 4.128672 2.827655 2.178347 1.093088 1.765401 7 H 3.535512 2.797312 2.181407 1.093271 1.764512 8 C 1.395836 2.501880 3.712802 4.385132 5.336637 9 C 2.424015 3.788893 4.878752 5.593625 6.464325 10 C 2.802167 4.300603 5.179671 6.115342 6.856352 11 C 2.420630 3.804426 4.445473 5.599645 6.231003 12 C 1.398540 2.532186 3.126774 4.395219 5.053363 13 H 2.152886 2.747043 2.928571 4.355446 4.852334 14 H 3.399429 4.673267 5.124312 6.345490 6.858748 15 H 3.885605 5.384012 6.230304 7.140550 7.846741 16 H 3.401802 4.647837 5.780686 6.331324 7.228506 17 H 2.147906 2.693014 3.959148 4.328021 5.356698 18 H 2.586540 2.158140 1.092008 2.123828 2.454594 19 H 3.309400 2.175134 1.089418 2.186605 2.523440 20 Br 2.935858 2.037515 2.948450 4.018448 4.848300 21 H 2.093661 1.086255 2.168289 2.523323 3.602245 6 7 8 9 10 6 H 0.000000 7 H 1.769170 0.000000 8 C 4.784640 3.994764 0.000000 9 C 6.097620 5.110982 1.391358 0.000000 10 C 6.767510 5.741509 2.408460 1.389455 0.000000 11 C 6.326613 5.437029 2.774415 2.405466 1.393285 12 C 5.076160 4.405030 2.402959 2.779295 2.411332 13 H 5.063527 4.595144 3.387813 3.862829 3.390139 14 H 7.133086 6.249972 3.857974 3.388449 2.150698 15 H 7.818357 6.714703 3.391863 2.149364 1.083439 16 H 6.763694 5.733598 2.146631 1.083509 2.149103 17 H 4.520464 3.857910 1.084497 2.146369 3.388997 18 H 3.048242 2.479322 3.748547 4.684924 4.748899 19 H 2.557266 3.094400 4.552402 5.707637 5.895919 20 Br 3.893253 4.575422 3.834836 4.999263 5.407734 21 H 2.509820 2.556897 2.515455 3.904079 4.721392 11 12 13 14 15 11 C 0.000000 12 C 1.387643 0.000000 13 H 2.141231 1.083641 0.000000 14 H 1.083580 2.142839 2.460388 0.000000 15 H 2.152053 3.392854 4.283222 2.479341 0.000000 16 H 3.390200 3.862788 4.946325 4.287512 2.479598 17 H 3.858890 3.387086 4.286234 4.942440 4.284923 18 H 3.897941 2.705524 2.425858 4.451106 5.734742 19 H 5.000948 3.633514 3.147350 5.552506 6.940504 20 Br 4.809921 3.593341 3.519183 5.527526 6.436477 21 H 4.511754 3.387023 3.774993 5.476888 5.781824 16 17 18 19 20 16 H 0.000000 17 H 2.466950 0.000000 18 H 5.640068 4.223302 0.000000 19 H 6.653890 4.824526 1.748825 0.000000 20 Br 5.817851 3.949111 3.699424 2.774745 0.000000 21 H 4.566222 2.246652 2.912912 2.879351 2.476092 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3430031 0.5729740 0.4776662 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 735.6172457800 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.12D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.004062 0.040844 0.024599 Rot= 1.000000 0.000909 -0.000193 -0.000169 Ang= 0.11 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83085021 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001497211 0.003906022 -0.002542701 2 6 -0.003082838 -0.004931878 0.003733408 3 6 0.000344162 -0.004698354 -0.004273315 4 6 -0.000216004 0.004188784 0.002814780 5 1 0.000029732 0.000025408 -0.000061920 6 1 0.000026643 -0.000434644 0.000472555 7 1 0.000042989 0.000505945 -0.000553160 8 6 -0.000069493 0.000106615 -0.000102415 9 6 0.000038648 -0.000086282 0.000134631 10 6 0.000101386 0.000070705 0.000029356 11 6 0.000125133 -0.000058217 -0.000166034 12 6 -0.000341110 0.000086435 -0.000313260 13 1 0.000021022 -0.000000642 0.000064976 14 1 -0.000017516 -0.000023375 -0.000027724 15 1 -0.000003028 0.000010860 0.000013840 16 1 0.000016037 -0.000001895 0.000015731 17 1 -0.000052890 0.000030199 -0.000004265 18 1 0.000024887 0.002355705 -0.002533646 19 1 0.000280855 -0.001061078 0.003067333 20 35 0.000329748 -0.002004382 -0.002124590 21 1 0.000904426 0.002014069 0.002356420 ------------------------------------------------------------------- Cartesian Forces: Max 0.004931878 RMS 0.001693502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004297723 RMS 0.000998617 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 42 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00266 0.00272 0.01216 0.01652 0.02037 Eigenvalues --- 0.02058 0.02184 0.02244 0.02301 0.02561 Eigenvalues --- 0.02715 0.02858 0.03367 0.04313 0.05133 Eigenvalues --- 0.05401 0.05493 0.07691 0.09939 0.10572 Eigenvalues --- 0.11864 0.12598 0.14090 0.14321 0.15153 Eigenvalues --- 0.15517 0.15863 0.15905 0.16157 0.17009 Eigenvalues --- 0.20768 0.21060 0.21881 0.22028 0.22369 Eigenvalues --- 0.22784 0.27331 0.29736 0.31519 0.32915 Eigenvalues --- 0.33750 0.34556 0.34739 0.34793 0.35217 Eigenvalues --- 0.35267 0.35443 0.35576 0.35582 0.35651 Eigenvalues --- 0.35962 0.42502 0.42614 0.46052 0.47295 Eigenvalues --- 0.482951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.36519682D-03 EMin= 2.65784566D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02771634 RMS(Int)= 0.00075537 Iteration 2 RMS(Cart)= 0.00079325 RMS(Int)= 0.00018294 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00018294 Iteration 1 RMS(Cart)= 0.00000724 RMS(Int)= 0.00000334 Iteration 2 RMS(Cart)= 0.00000470 RMS(Int)= 0.00000370 Iteration 3 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000425 Iteration 4 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000469 Iteration 5 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000501 Iteration 6 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83229 0.00046 0.00000 0.00041 0.00041 2.83270 R2 2.63775 -0.00002 0.00000 0.00017 0.00017 2.63791 R3 2.64286 0.00020 0.00000 -0.00002 -0.00002 2.64284 R4 2.91486 0.00002 0.00000 0.00029 0.00029 2.91515 R5 3.85035 -0.00204 0.00000 0.00182 0.00182 3.85217 R6 2.05272 0.00045 0.00000 -0.00021 -0.00021 2.05251 R7 2.89337 -0.00010 0.00000 0.00057 0.00057 2.89394 R8 2.06360 0.00055 0.00000 -0.00077 -0.00077 2.06283 R9 2.05870 -0.00047 0.00000 -0.00074 -0.00074 2.05796 R10 2.06377 0.00001 0.00000 -0.00007 -0.00007 2.06370 R11 2.06564 0.00014 0.00000 -0.00046 -0.00046 2.06518 R12 2.06598 -0.00040 0.00000 -0.00037 -0.00037 2.06561 R13 2.62928 -0.00008 0.00000 -0.00009 -0.00009 2.62920 R14 2.04940 0.00002 0.00000 -0.00002 -0.00002 2.04938 R15 2.62569 0.00008 0.00000 -0.00003 -0.00003 2.62566 R16 2.04753 -0.00001 0.00000 0.00000 0.00000 2.04754 R17 2.63293 -0.00008 0.00000 -0.00005 -0.00005 2.63287 R18 2.04740 -0.00002 0.00000 -0.00007 -0.00007 2.04734 R19 2.62227 0.00004 0.00000 -0.00009 -0.00009 2.62218 R20 2.04767 0.00001 0.00000 -0.00002 -0.00002 2.04765 R21 2.04778 0.00002 0.00000 -0.00009 -0.00009 2.04770 A1 2.08686 -0.00012 0.00000 -0.00033 -0.00033 2.08653 A2 2.12598 0.00024 0.00000 0.00069 0.00069 2.12667 A3 2.07025 -0.00012 0.00000 -0.00035 -0.00035 2.06990 A4 2.03622 0.00037 0.00000 0.00001 -0.00052 2.03571 A5 1.94305 -0.00359 0.00000 -0.04203 -0.04206 1.90099 A6 1.86915 0.00310 0.00000 0.04025 0.04020 1.90934 A7 1.92204 0.00130 0.00000 -0.00119 -0.00173 1.92030 A8 1.91864 -0.00138 0.00000 0.00477 0.00431 1.92296 A9 1.75244 0.00023 0.00000 0.00045 0.00094 1.75338 A10 1.95438 -0.00025 0.00000 -0.00388 -0.00438 1.95000 A11 1.89898 -0.00143 0.00000 0.00469 0.00431 1.90329 A12 1.92483 0.00176 0.00000 0.00182 0.00113 1.92596 A13 1.86631 0.00334 0.00000 0.04352 0.04362 1.90993 A14 1.95491 -0.00316 0.00000 -0.04390 -0.04388 1.91103 A15 1.86023 -0.00020 0.00000 0.00067 0.00121 1.86144 A16 1.93228 -0.00010 0.00000 -0.00067 -0.00067 1.93161 A17 1.93940 0.00113 0.00000 -0.00120 -0.00120 1.93820 A18 1.94348 -0.00112 0.00000 0.00158 0.00158 1.94506 A19 1.88114 -0.00030 0.00000 0.00085 0.00085 1.88199 A20 1.87953 0.00040 0.00000 -0.00027 -0.00027 1.87926 A21 1.88553 -0.00001 0.00000 -0.00027 -0.00027 1.88526 A22 2.10918 0.00001 0.00000 0.00023 0.00023 2.10941 A23 2.08497 0.00002 0.00000 0.00018 0.00018 2.08515 A24 2.08903 -0.00003 0.00000 -0.00041 -0.00041 2.08862 A25 2.09469 0.00005 0.00000 -0.00002 -0.00002 2.09467 A26 2.09080 -0.00004 0.00000 -0.00006 -0.00006 2.09074 A27 2.09769 -0.00001 0.00000 0.00008 0.00008 2.09777 A28 2.08800 0.00006 0.00000 -0.00012 -0.00012 2.08788 A29 2.09822 -0.00004 0.00000 0.00008 0.00008 2.09829 A30 2.09696 -0.00003 0.00000 0.00005 0.00005 2.09701 A31 2.09868 -0.00015 0.00000 0.00010 0.00010 2.09878 A32 2.09454 0.00004 0.00000 0.00014 0.00014 2.09468 A33 2.08996 0.00011 0.00000 -0.00024 -0.00024 2.08972 A34 2.10553 0.00015 0.00000 0.00016 0.00016 2.10569 A35 2.09029 -0.00013 0.00000 0.00003 0.00003 2.09032 A36 2.08724 -0.00001 0.00000 -0.00021 -0.00021 2.08703 D1 2.25579 0.00068 0.00000 0.01809 0.01804 2.27382 D2 -1.80127 -0.00050 0.00000 -0.02283 -0.02239 -1.82366 D3 0.09839 -0.00027 0.00000 -0.02073 -0.02112 0.07727 D4 -0.87099 0.00066 0.00000 0.01722 0.01717 -0.85382 D5 1.35514 -0.00052 0.00000 -0.02370 -0.02326 1.33189 D6 -3.02839 -0.00029 0.00000 -0.02159 -0.02199 -3.05037 D7 -3.11848 0.00008 0.00000 -0.00094 -0.00094 -3.11942 D8 0.02372 0.00003 0.00000 -0.00090 -0.00090 0.02282 D9 0.00877 0.00010 0.00000 -0.00009 -0.00009 0.00868 D10 -3.13222 0.00005 0.00000 -0.00006 -0.00006 -3.13227 D11 3.12294 -0.00007 0.00000 0.00140 0.00140 3.12434 D12 -0.03558 0.00000 0.00000 -0.00001 -0.00001 -0.03560 D13 -0.00397 -0.00009 0.00000 0.00054 0.00054 -0.00343 D14 3.12069 -0.00002 0.00000 -0.00087 -0.00087 3.11982 D15 -1.98968 -0.00430 0.00000 0.00000 0.00000 -1.98968 D16 0.06948 -0.00124 0.00000 0.05437 0.05436 0.12384 D17 2.10400 -0.00132 0.00000 0.05895 0.05900 2.16301 D18 2.05714 -0.00075 0.00000 0.06041 0.06044 2.11757 D19 -2.16689 0.00230 0.00000 0.11478 0.11479 -2.05210 D20 -0.13237 0.00223 0.00000 0.11936 0.11944 -0.01293 D21 0.14207 -0.00098 0.00000 0.05801 0.05798 0.20005 D22 2.20123 0.00207 0.00000 0.11238 0.11234 2.31357 D23 -2.04743 0.00199 0.00000 0.11696 0.11698 -1.93045 D24 3.10419 -0.00003 0.00000 0.01502 0.01492 3.11910 D25 -1.08917 0.00027 0.00000 0.01485 0.01475 -1.07442 D26 1.01370 0.00027 0.00000 0.01476 0.01466 1.02836 D27 1.02566 -0.00024 0.00000 -0.01596 -0.01622 1.00944 D28 3.11549 0.00005 0.00000 -0.01613 -0.01638 3.09910 D29 -1.06483 0.00005 0.00000 -0.01621 -0.01647 -1.08130 D30 -1.00613 -0.00031 0.00000 -0.01925 -0.01890 -1.02502 D31 1.08370 -0.00001 0.00000 -0.01942 -0.01906 1.06464 D32 -3.09662 -0.00001 0.00000 -0.01950 -0.01915 -3.11576 D33 -0.00727 -0.00006 0.00000 -0.00022 -0.00022 -0.00749 D34 3.13651 -0.00005 0.00000 -0.00032 -0.00032 3.13620 D35 3.13371 -0.00001 0.00000 -0.00026 -0.00026 3.13346 D36 -0.00569 0.00000 0.00000 -0.00035 -0.00035 -0.00604 D37 0.00083 0.00000 0.00000 0.00009 0.00009 0.00092 D38 -3.13861 0.00001 0.00000 0.00044 0.00044 -3.13817 D39 3.14023 -0.00001 0.00000 0.00018 0.00018 3.14041 D40 0.00078 -0.00000 0.00000 0.00054 0.00054 0.00132 D41 0.00392 0.00001 0.00000 0.00036 0.00036 0.00428 D42 -3.13521 0.00001 0.00000 0.00040 0.00040 -3.13481 D43 -3.13982 0.00000 0.00000 0.00001 0.00001 -3.13981 D44 0.00423 -0.00000 0.00000 0.00005 0.00005 0.00428 D45 -0.00232 0.00003 0.00000 -0.00068 -0.00068 -0.00300 D46 -3.12701 -0.00004 0.00000 0.00072 0.00072 -3.12629 D47 3.13682 0.00004 0.00000 -0.00072 -0.00072 3.13610 D48 0.01213 -0.00003 0.00000 0.00069 0.00069 0.01282 Item Value Threshold Converged? Maximum Force 0.002194 0.000450 NO RMS Force 0.000708 0.000300 NO Maximum Displacement 0.157843 0.001800 NO RMS Displacement 0.027622 0.001200 NO Predicted change in Energy=-7.370861D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.209796 0.266072 -0.363913 2 6 0 0.633379 0.882577 0.935125 3 6 0 2.081687 0.609376 1.390615 4 6 0 2.124657 -0.235023 2.667467 5 1 0 3.156801 -0.437057 2.961522 6 1 0 1.635586 0.282130 3.496726 7 1 0 1.625144 -1.197133 2.527305 8 6 0 -0.983026 -0.456327 -0.426532 9 6 0 -1.389197 -1.062008 -1.611405 10 6 0 -0.608818 -0.944760 -2.754998 11 6 0 0.579869 -0.219626 -2.706323 12 6 0 0.985947 0.378363 -1.521868 13 1 0 1.905141 0.951755 -1.499884 14 1 0 1.190157 -0.118849 -3.595995 15 1 0 -0.923477 -1.412365 -3.680254 16 1 0 -2.315846 -1.622848 -1.639177 17 1 0 -1.600237 -0.545083 0.460757 18 1 0 2.613884 0.088318 0.592582 19 1 0 2.609578 1.547224 1.557196 20 35 0 0.293820 2.890994 0.855345 21 1 0 -0.065285 0.595296 1.715536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499000 0.000000 3 C 2.588474 1.542629 0.000000 4 C 3.620366 2.544395 1.531407 0.000000 5 H 4.498638 3.495050 2.172243 1.092065 0.000000 6 H 4.115540 2.815449 2.177568 1.092845 1.765721 7 H 3.536003 2.800684 2.182652 1.093076 1.764152 8 C 1.395924 2.501907 3.718899 4.390842 5.349528 9 C 2.424213 3.789069 4.883920 5.598198 6.478296 10 C 2.802415 4.301073 5.180759 6.113815 6.864128 11 C 2.420691 3.804979 4.441576 5.591442 6.229954 12 C 1.398528 2.532855 3.120347 4.384453 5.047603 13 H 2.152855 2.747987 2.916055 4.338599 4.837313 14 H 3.399357 4.673746 5.117754 6.333856 6.853464 15 H 3.885817 5.384448 6.231545 7.139384 7.855767 16 H 3.401938 4.647808 5.787984 6.339661 7.247233 17 H 2.148086 2.693006 3.969128 4.340570 5.375398 18 H 2.593477 2.161153 1.091600 2.156163 2.486494 19 H 3.330310 2.175796 1.089026 2.155052 2.491777 20 Br 2.895491 2.038481 2.947671 4.050646 4.869144 21 H 2.123244 1.086141 2.171465 2.528132 3.605561 6 7 8 9 10 6 H 0.000000 7 H 1.768645 0.000000 8 C 4.774348 4.009551 0.000000 9 C 6.086791 5.121859 1.391312 0.000000 10 C 6.754752 5.740820 2.408393 1.389440 0.000000 11 C 6.312220 5.425771 2.774188 2.405343 1.393257 12 C 5.061381 4.391647 2.402775 2.779208 2.411336 13 H 5.048482 4.573223 3.387667 3.862685 3.389996 14 H 7.117997 6.232713 3.857735 3.388394 2.150748 15 H 7.805713 6.713835 3.391793 2.149367 1.083403 16 H 6.754277 5.750844 2.146553 1.083509 2.149141 17 H 4.513529 3.885727 1.084485 2.146067 3.388766 18 H 3.070616 2.524509 3.777962 4.712268 4.760184 19 H 2.512150 3.072738 4.566858 5.730473 5.929846 20 Br 3.947582 4.613097 3.805010 4.954152 5.344375 21 H 2.482675 2.594094 2.556679 3.945622 4.759503 11 12 13 14 15 11 C 0.000000 12 C 1.387597 0.000000 13 H 2.141022 1.083595 0.000000 14 H 1.083570 2.142644 2.459893 0.000000 15 H 2.152026 3.392821 4.283007 2.479462 0.000000 16 H 3.390133 3.862700 4.946182 4.287565 2.479716 17 H 3.858651 3.387020 4.286293 4.942187 4.284642 18 H 3.887779 2.684251 2.371973 4.428780 5.746486 19 H 5.041733 3.671927 3.193204 5.598744 6.976570 20 Br 4.737432 3.527535 3.450233 5.447661 6.369644 21 H 4.542374 3.410709 3.787950 5.504407 5.820802 16 17 18 19 20 16 H 0.000000 17 H 2.466454 0.000000 18 H 5.675481 4.263496 0.000000 19 H 6.672777 4.827263 1.748973 0.000000 20 Br 5.779945 3.943321 3.647840 2.767860 0.000000 21 H 4.608609 2.287140 2.948898 2.843612 2.477724 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3261267 0.5846393 0.4833864 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 737.6135433030 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.11D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.005788 -0.006533 -0.032637 Rot= 0.999976 0.005773 0.001243 0.003633 Ang= 0.79 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83158964 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053458 -0.000273275 0.000121807 2 6 0.000248634 -0.000000151 -0.000147532 3 6 -0.000409113 -0.000073911 0.000084066 4 6 -0.000000013 -0.000243209 -0.000205418 5 1 0.000008754 -0.000004388 0.000016202 6 1 0.000033486 -0.000002050 0.000039509 7 1 -0.000009547 -0.000001778 0.000002742 8 6 0.000001969 -0.000015437 0.000000918 9 6 0.000003364 -0.000020084 -0.000033050 10 6 -0.000022770 0.000009419 0.000019191 11 6 0.000015018 0.000007308 0.000029017 12 6 -0.000002999 0.000018884 -0.000004060 13 1 -0.000018075 0.000005891 -0.000031752 14 1 -0.000007687 -0.000008128 -0.000002422 15 1 0.000000922 -0.000011390 -0.000003192 16 1 -0.000000446 0.000013275 -0.000008550 17 1 0.000021577 0.000016914 0.000016231 18 1 0.000071095 0.000278453 -0.000083426 19 1 -0.000049824 0.000133018 0.000195089 20 35 0.000146123 -0.000043164 -0.000112685 21 1 0.000022990 0.000213803 0.000107314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409113 RMS 0.000106081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000333185 RMS 0.000076484 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 42 out of 61 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= -7.39D-04 DEPred=-7.37D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-01 DXNew= 1.4077D+00 8.4657D-01 Trust test= 1.00D+00 RLast= 2.82D-01 DXMaxT set to 8.47D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00266 0.00272 0.01208 0.01652 0.02036 Eigenvalues --- 0.02058 0.02184 0.02244 0.02300 0.02561 Eigenvalues --- 0.02714 0.02858 0.03377 0.04285 0.05152 Eigenvalues --- 0.05405 0.05501 0.07670 0.09976 0.10612 Eigenvalues --- 0.11855 0.12596 0.14087 0.14340 0.15175 Eigenvalues --- 0.15509 0.15861 0.15903 0.16149 0.17001 Eigenvalues --- 0.20824 0.21056 0.21876 0.22029 0.22379 Eigenvalues --- 0.22785 0.27334 0.29751 0.31518 0.32895 Eigenvalues --- 0.33756 0.34558 0.34735 0.34796 0.35210 Eigenvalues --- 0.35263 0.35441 0.35576 0.35582 0.35651 Eigenvalues --- 0.35956 0.42500 0.42607 0.46052 0.47294 Eigenvalues --- 0.482961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.24253400D-06 EMin= 2.65779916D-03 Quartic linear search produced a step of 0.08737. Iteration 1 RMS(Cart)= 0.00365520 RMS(Int)= 0.00002134 Iteration 2 RMS(Cart)= 0.00001219 RMS(Int)= 0.00001794 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001794 Iteration 1 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83270 0.00003 0.00004 -0.00014 -0.00011 2.83259 R2 2.63791 -0.00001 0.00001 0.00000 0.00002 2.63793 R3 2.64284 0.00001 -0.00000 -0.00001 -0.00001 2.64283 R4 2.91515 -0.00033 0.00002 -0.00147 -0.00144 2.91371 R5 3.85217 -0.00006 0.00016 0.00209 0.00225 3.85442 R6 2.05251 0.00001 -0.00002 -0.00013 -0.00015 2.05236 R7 2.89394 0.00002 0.00005 -0.00003 0.00002 2.89396 R8 2.06283 -0.00004 -0.00007 -0.00022 -0.00029 2.06253 R9 2.05796 0.00012 -0.00006 0.00056 0.00049 2.05845 R10 2.06370 0.00001 -0.00001 0.00005 0.00005 2.06375 R11 2.06518 0.00001 -0.00004 0.00002 -0.00002 2.06515 R12 2.06561 0.00001 -0.00003 0.00011 0.00008 2.06570 R13 2.62920 0.00001 -0.00001 0.00010 0.00009 2.62929 R14 2.04938 -0.00000 -0.00000 -0.00001 -0.00002 2.04936 R15 2.62566 -0.00003 -0.00000 -0.00014 -0.00015 2.62551 R16 2.04754 -0.00001 0.00000 -0.00002 -0.00002 2.04752 R17 2.63287 0.00001 -0.00000 0.00008 0.00008 2.63295 R18 2.04734 0.00001 -0.00001 0.00002 0.00002 2.04735 R19 2.62218 -0.00001 -0.00001 -0.00007 -0.00008 2.62210 R20 2.04765 -0.00000 -0.00000 -0.00000 -0.00001 2.04764 R21 2.04770 -0.00001 -0.00001 -0.00005 -0.00005 2.04764 A1 2.08653 -0.00008 -0.00003 -0.00043 -0.00046 2.08607 A2 2.12667 0.00008 0.00006 0.00036 0.00042 2.12709 A3 2.06990 -0.00001 -0.00003 0.00007 0.00004 2.06994 A4 2.03571 0.00009 -0.00005 0.00018 0.00008 2.03579 A5 1.90099 0.00010 -0.00368 0.00056 -0.00312 1.89786 A6 1.90934 -0.00006 0.00351 0.00007 0.00357 1.91292 A7 1.92030 -0.00016 -0.00015 -0.00223 -0.00243 1.91788 A8 1.92296 -0.00003 0.00038 0.00181 0.00214 1.92509 A9 1.75338 0.00006 0.00008 -0.00051 -0.00038 1.75300 A10 1.95000 0.00011 -0.00038 0.00105 0.00062 1.95062 A11 1.90329 -0.00003 0.00038 0.00155 0.00189 1.90518 A12 1.92596 -0.00008 0.00010 -0.00229 -0.00225 1.92371 A13 1.90993 -0.00006 0.00381 0.00029 0.00410 1.91404 A14 1.91103 0.00006 -0.00383 -0.00002 -0.00386 1.90717 A15 1.86144 0.00000 0.00011 -0.00064 -0.00048 1.86096 A16 1.93161 0.00000 -0.00006 -0.00002 -0.00008 1.93153 A17 1.93820 0.00004 -0.00010 -0.00043 -0.00053 1.93767 A18 1.94506 -0.00000 0.00014 0.00081 0.00094 1.94601 A19 1.88199 -0.00004 0.00007 -0.00039 -0.00031 1.88167 A20 1.87926 -0.00000 -0.00002 -0.00009 -0.00011 1.87915 A21 1.88526 -0.00001 -0.00002 0.00009 0.00007 1.88533 A22 2.10941 0.00002 0.00002 0.00010 0.00012 2.10953 A23 2.08515 -0.00004 0.00002 -0.00033 -0.00031 2.08484 A24 2.08862 0.00002 -0.00004 0.00023 0.00020 2.08882 A25 2.09467 -0.00001 -0.00000 -0.00014 -0.00015 2.09452 A26 2.09074 0.00001 -0.00001 0.00009 0.00009 2.09083 A27 2.09777 0.00000 0.00001 0.00005 0.00006 2.09783 A28 2.08788 0.00000 -0.00001 -0.00000 -0.00001 2.08787 A29 2.09829 -0.00000 0.00001 0.00006 0.00006 2.09836 A30 2.09701 0.00000 0.00000 -0.00006 -0.00005 2.09696 A31 2.09878 0.00002 0.00001 0.00020 0.00021 2.09899 A32 2.09468 -0.00002 0.00001 -0.00017 -0.00016 2.09452 A33 2.08972 0.00000 -0.00002 -0.00003 -0.00005 2.08967 A34 2.10569 -0.00002 0.00001 -0.00022 -0.00021 2.10549 A35 2.09032 0.00004 0.00000 0.00034 0.00034 2.09066 A36 2.08703 -0.00002 -0.00002 -0.00013 -0.00015 2.08688 D1 2.27382 -0.00000 0.00158 -0.00380 -0.00222 2.27160 D2 -1.82366 -0.00007 -0.00196 -0.00620 -0.00812 -1.83178 D3 0.07727 0.00002 -0.00185 -0.00649 -0.00837 0.06890 D4 -0.85382 -0.00001 0.00150 -0.00332 -0.00182 -0.85564 D5 1.33189 -0.00007 -0.00203 -0.00573 -0.00772 1.32417 D6 -3.05037 0.00001 -0.00192 -0.00601 -0.00797 -3.05835 D7 -3.11942 -0.00000 -0.00008 0.00029 0.00021 -3.11921 D8 0.02282 -0.00000 -0.00008 0.00042 0.00034 0.02316 D9 0.00868 0.00000 -0.00001 -0.00017 -0.00017 0.00850 D10 -3.13227 0.00000 -0.00000 -0.00004 -0.00004 -3.13231 D11 3.12434 -0.00000 0.00012 -0.00053 -0.00041 3.12393 D12 -0.03560 -0.00001 -0.00000 -0.00125 -0.00126 -0.03685 D13 -0.00343 -0.00001 0.00005 -0.00006 -0.00001 -0.00345 D14 3.11982 -0.00001 -0.00008 -0.00078 -0.00086 3.11896 D15 -1.98968 0.00027 0.00000 0.00000 -0.00000 -1.98968 D16 0.12384 0.00024 0.00475 0.00208 0.00683 0.13067 D17 2.16301 0.00018 0.00515 0.00091 0.00607 2.16908 D18 2.11757 0.00020 0.00528 0.00101 0.00629 2.12386 D19 -2.05210 0.00017 0.01003 0.00309 0.01312 -2.03897 D20 -0.01293 0.00011 0.01044 0.00192 0.01236 -0.00057 D21 0.20005 0.00023 0.00507 0.00183 0.00690 0.20695 D22 2.31357 0.00020 0.00982 0.00392 0.01373 2.32730 D23 -1.93045 0.00014 0.01022 0.00275 0.01297 -1.91748 D24 3.11910 -0.00001 0.00130 -0.00169 -0.00039 3.11871 D25 -1.07442 -0.00003 0.00129 -0.00247 -0.00119 -1.07561 D26 1.02836 -0.00001 0.00128 -0.00210 -0.00082 1.02754 D27 1.00944 -0.00000 -0.00142 -0.00451 -0.00596 1.00348 D28 3.09910 -0.00001 -0.00143 -0.00530 -0.00675 3.09235 D29 -1.08130 0.00000 -0.00144 -0.00492 -0.00639 -1.08769 D30 -1.02502 -0.00000 -0.00165 -0.00390 -0.00551 -1.03054 D31 1.06464 -0.00001 -0.00167 -0.00468 -0.00631 1.05833 D32 -3.11576 0.00000 -0.00167 -0.00431 -0.00595 -3.12171 D33 -0.00749 0.00000 -0.00002 0.00028 0.00026 -0.00723 D34 3.13620 0.00001 -0.00003 0.00057 0.00055 3.13674 D35 3.13346 0.00000 -0.00002 0.00015 0.00013 3.13359 D36 -0.00604 0.00000 -0.00003 0.00044 0.00041 -0.00563 D37 0.00092 -0.00000 0.00001 -0.00017 -0.00016 0.00076 D38 -3.13817 -0.00000 0.00004 -0.00018 -0.00014 -3.13831 D39 3.14041 -0.00001 0.00002 -0.00046 -0.00044 3.13996 D40 0.00132 -0.00001 0.00005 -0.00047 -0.00042 0.00090 D41 0.00428 -0.00000 0.00003 -0.00006 -0.00003 0.00425 D42 -3.13481 0.00000 0.00004 0.00018 0.00022 -3.13460 D43 -3.13981 -0.00000 0.00000 -0.00005 -0.00005 -3.13986 D44 0.00428 0.00000 0.00000 0.00019 0.00020 0.00447 D45 -0.00300 0.00001 -0.00006 0.00018 0.00012 -0.00288 D46 -3.12629 0.00001 0.00006 0.00089 0.00095 -3.12533 D47 3.13610 0.00000 -0.00006 -0.00007 -0.00013 3.13597 D48 0.01282 0.00001 0.00006 0.00065 0.00071 0.01352 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.017475 0.001800 NO RMS Displacement 0.003657 0.001200 NO Predicted change in Energy=-7.550870D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.209963 0.265821 -0.363959 2 6 0 0.633407 0.881630 0.935390 3 6 0 2.080702 0.607776 1.391125 4 6 0 2.123748 -0.237049 2.667704 5 1 0 3.155957 -0.439576 2.961284 6 1 0 1.635772 0.280837 3.497136 7 1 0 1.623596 -1.199018 2.528510 8 6 0 -0.981960 -0.458132 -0.425966 9 6 0 -1.388503 -1.063736 -1.610809 10 6 0 -0.609135 -0.945028 -2.754847 11 6 0 0.578717 -0.218413 -2.706691 12 6 0 0.985096 0.379673 -1.522438 13 1 0 1.903163 0.954849 -1.501444 14 1 0 1.188034 -0.116407 -3.596884 15 1 0 -0.923831 -1.412588 -3.680123 16 1 0 -2.314680 -1.625354 -1.638202 17 1 0 -1.598114 -0.547935 0.461942 18 1 0 2.616618 0.092980 0.591729 19 1 0 2.605184 1.546782 1.563552 20 35 0 0.302856 2.892357 0.846098 21 1 0 -0.067031 0.601558 1.716722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498944 0.000000 3 C 2.587840 1.541867 0.000000 4 C 3.620281 2.544302 1.531416 0.000000 5 H 4.498189 3.494723 2.172215 1.092090 0.000000 6 H 4.115970 2.815711 2.177185 1.092833 1.765529 7 H 3.537017 2.801357 2.183367 1.093119 1.764136 8 C 1.395934 2.501532 3.717240 4.389202 5.347538 9 C 2.424345 3.788891 4.882718 5.596873 6.476552 10 C 2.802396 4.300981 5.180300 6.113423 6.863348 11 C 2.420507 3.804976 4.441919 5.592101 6.230331 12 C 1.398523 2.533094 3.121095 4.385678 5.048522 13 H 2.153035 2.748782 2.918722 4.341783 4.840440 14 H 3.399195 4.673885 5.118743 6.335233 6.854686 15 H 3.885807 5.384366 6.231104 7.138946 7.854917 16 H 3.402067 4.647533 5.786456 6.337812 7.244944 17 H 2.147895 2.692117 3.966451 4.337544 5.372117 18 H 2.595227 2.161758 1.091446 2.159054 2.487829 19 H 3.330652 2.173688 1.089287 2.152438 2.490507 20 Br 2.893364 2.039671 2.945692 4.053034 4.869905 21 H 2.125718 1.086063 2.172281 2.531233 3.608399 6 7 8 9 10 6 H 0.000000 7 H 1.768716 0.000000 8 C 4.773817 4.008337 0.000000 9 C 6.086478 5.121035 1.391361 0.000000 10 C 6.754972 5.741381 2.408267 1.389362 0.000000 11 C 6.313009 5.427771 2.773965 2.405303 1.393299 12 C 5.062536 4.394330 2.402806 2.779426 2.411480 13 H 5.050901 4.577973 3.387787 3.862862 3.390013 14 H 7.119227 6.235561 3.857509 3.388284 2.150688 15 H 7.805915 6.714323 3.391741 2.149344 1.083413 16 H 6.753616 5.749197 2.146641 1.083499 2.149098 17 H 4.511905 3.882529 1.084477 2.146225 3.388730 18 H 3.072253 2.531101 3.780104 4.714887 4.762616 19 H 2.506217 3.071494 4.565683 5.730698 5.932077 20 Br 3.952810 4.616732 3.807187 4.954569 5.340791 21 H 2.484406 2.599864 2.559521 3.948665 4.762429 11 12 13 14 15 11 C 0.000000 12 C 1.387554 0.000000 13 H 2.140869 1.083566 0.000000 14 H 1.083567 2.142570 2.459648 0.000000 15 H 2.152040 3.392905 4.282907 2.479312 0.000000 16 H 3.390117 3.862907 4.946347 4.287465 2.479752 17 H 3.858421 3.386915 4.286278 4.941953 4.284739 18 H 3.889676 2.685845 2.373439 4.430482 5.748934 19 H 5.045538 3.675618 3.199597 5.603982 6.979108 20 Br 4.730253 3.519800 3.438877 5.438409 6.365845 21 H 4.544879 3.412969 3.789864 5.506820 5.823816 16 17 18 19 20 16 H 0.000000 17 H 2.466760 0.000000 18 H 5.678288 4.265159 0.000000 19 H 6.672236 4.823805 1.748746 0.000000 20 Br 5.782123 3.949287 3.640702 2.761526 0.000000 21 H 4.611570 2.289109 2.954019 2.838598 2.478419 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3254434 0.5853469 0.4836839 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 737.7480885545 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.11D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.001566 0.001904 -0.003098 Rot= 0.999999 0.000819 0.000134 0.001135 Ang= 0.16 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83159709 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000261612 -0.000642501 0.000392311 2 6 0.000373178 0.000685946 -0.000724453 3 6 -0.000119866 0.000587598 0.000708935 4 6 0.000014853 -0.000616690 -0.000386885 5 1 -0.000002443 -0.000000639 -0.000002367 6 1 -0.000003158 -0.000003068 0.000004537 7 1 -0.000000092 0.000000085 0.000006375 8 6 0.000002521 0.000002567 -0.000006355 9 6 -0.000000105 0.000000430 0.000000537 10 6 -0.000002073 -0.000000085 -0.000002243 11 6 0.000009643 0.000004291 0.000005784 12 6 -0.000003425 -0.000001505 -0.000012522 13 1 0.000002649 -0.000002173 0.000003344 14 1 -0.000000586 -0.000003046 -0.000000537 15 1 -0.000002145 -0.000002071 0.000001326 16 1 0.000000474 -0.000001099 -0.000000681 17 1 -0.000001242 0.000000975 0.000001206 18 1 -0.000007245 0.000007202 -0.000006049 19 1 -0.000001627 -0.000017891 0.000007977 20 35 -0.000001817 0.000001273 0.000004214 21 1 0.000004118 0.000000401 0.000005546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724453 RMS 0.000224079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000694629 RMS 0.000114462 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 42 out of 61 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= -7.45D-06 DEPred=-7.55D-06 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 3.79D-02 DXNew= 1.4237D+00 1.1378D-01 Trust test= 9.87D-01 RLast= 3.79D-02 DXMaxT set to 8.47D-01 ITU= 1 1 0 Eigenvalues --- 0.00266 0.00274 0.01210 0.01652 0.02037 Eigenvalues --- 0.02058 0.02184 0.02244 0.02301 0.02561 Eigenvalues --- 0.02714 0.02858 0.03377 0.04283 0.05162 Eigenvalues --- 0.05403 0.05508 0.07674 0.09968 0.10623 Eigenvalues --- 0.11853 0.12596 0.14088 0.14342 0.15174 Eigenvalues --- 0.15506 0.15861 0.15903 0.16148 0.16993 Eigenvalues --- 0.20821 0.21066 0.21860 0.22028 0.22366 Eigenvalues --- 0.22782 0.27264 0.29777 0.31516 0.32897 Eigenvalues --- 0.33757 0.34563 0.34735 0.34802 0.35216 Eigenvalues --- 0.35265 0.35441 0.35576 0.35582 0.35651 Eigenvalues --- 0.35956 0.42499 0.42606 0.46052 0.47294 Eigenvalues --- 0.482951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.04592132D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98478 0.01522 Iteration 1 RMS(Cart)= 0.00053062 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83259 0.00001 0.00000 -0.00001 -0.00001 2.83258 R2 2.63793 -0.00000 -0.00000 -0.00001 -0.00001 2.63793 R3 2.64283 0.00001 0.00000 0.00002 0.00002 2.64284 R4 2.91371 -0.00000 0.00002 -0.00008 -0.00005 2.91365 R5 3.85442 0.00000 -0.00003 0.00011 0.00007 3.85449 R6 2.05236 0.00000 0.00000 0.00000 0.00001 2.05237 R7 2.89396 0.00003 -0.00000 0.00011 0.00011 2.89406 R8 2.06253 -0.00000 0.00000 -0.00002 -0.00002 2.06252 R9 2.05845 -0.00001 -0.00001 -0.00003 -0.00004 2.05842 R10 2.06375 -0.00000 -0.00000 -0.00001 -0.00001 2.06374 R11 2.06515 0.00000 0.00000 0.00001 0.00001 2.06516 R12 2.06570 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R13 2.62929 0.00000 -0.00000 -0.00000 -0.00001 2.62929 R14 2.04936 0.00000 0.00000 0.00000 0.00000 2.04937 R15 2.62551 -0.00000 0.00000 0.00000 0.00000 2.62552 R16 2.04752 0.00000 0.00000 -0.00000 0.00000 2.04752 R17 2.63295 0.00000 -0.00000 0.00001 0.00001 2.63296 R18 2.04735 0.00000 -0.00000 0.00000 0.00000 2.04735 R19 2.62210 -0.00000 0.00000 -0.00001 -0.00001 2.62209 R20 2.04764 -0.00000 0.00000 -0.00000 -0.00000 2.04764 R21 2.04764 0.00000 0.00000 0.00000 0.00000 2.04764 A1 2.08607 0.00001 0.00001 0.00003 0.00004 2.08611 A2 2.12709 -0.00001 -0.00001 -0.00002 -0.00002 2.12706 A3 2.06994 -0.00000 -0.00000 -0.00001 -0.00001 2.06992 A4 2.03579 0.00002 -0.00000 0.00016 0.00015 2.03594 A5 1.89786 0.00025 0.00005 -0.00006 -0.00001 1.89785 A6 1.91292 -0.00026 -0.00005 0.00005 -0.00001 1.91291 A7 1.91788 0.00002 0.00004 -0.00005 -0.00001 1.91786 A8 1.92509 -0.00003 -0.00003 -0.00005 -0.00009 1.92501 A9 1.75300 -0.00000 0.00001 -0.00007 -0.00007 1.75293 A10 1.95062 0.00001 -0.00001 0.00001 0.00001 1.95062 A11 1.90518 -0.00000 -0.00003 -0.00001 -0.00003 1.90515 A12 1.92371 -0.00000 0.00003 0.00005 0.00008 1.92380 A13 1.91404 -0.00027 -0.00006 0.00014 0.00008 1.91411 A14 1.90717 0.00026 0.00006 -0.00021 -0.00015 1.90702 A15 1.86096 0.00000 0.00001 0.00001 0.00002 1.86098 A16 1.93153 -0.00000 0.00000 -0.00005 -0.00005 1.93148 A17 1.93767 0.00001 0.00001 0.00000 0.00001 1.93768 A18 1.94601 0.00001 -0.00001 0.00008 0.00006 1.94607 A19 1.88167 -0.00000 0.00000 0.00001 0.00002 1.88169 A20 1.87915 -0.00000 0.00000 -0.00001 -0.00001 1.87914 A21 1.88533 -0.00001 -0.00000 -0.00003 -0.00003 1.88530 A22 2.10953 0.00000 -0.00000 0.00000 0.00000 2.10953 A23 2.08484 -0.00000 0.00000 -0.00000 0.00000 2.08484 A24 2.08882 -0.00000 -0.00000 -0.00000 -0.00000 2.08882 A25 2.09452 0.00000 0.00000 0.00001 0.00001 2.09453 A26 2.09083 0.00000 -0.00000 0.00001 0.00001 2.09083 A27 2.09783 -0.00000 -0.00000 -0.00001 -0.00002 2.09782 A28 2.08787 -0.00000 0.00000 -0.00000 -0.00000 2.08787 A29 2.09836 -0.00000 -0.00000 -0.00003 -0.00003 2.09833 A30 2.09696 0.00000 0.00000 0.00003 0.00003 2.09699 A31 2.09899 -0.00000 -0.00000 -0.00001 -0.00001 2.09898 A32 2.09452 -0.00000 0.00000 -0.00001 -0.00000 2.09452 A33 2.08967 0.00000 0.00000 0.00001 0.00002 2.08968 A34 2.10549 0.00000 0.00000 0.00002 0.00002 2.10550 A35 2.09066 -0.00000 -0.00001 -0.00002 -0.00003 2.09063 A36 2.08688 0.00000 0.00000 0.00001 0.00001 2.08689 D1 2.27160 -0.00017 0.00003 0.00077 0.00080 2.27240 D2 -1.83178 0.00009 0.00012 0.00077 0.00089 -1.83089 D3 0.06890 0.00009 0.00013 0.00068 0.00080 0.06970 D4 -0.85564 -0.00017 0.00003 0.00075 0.00078 -0.85487 D5 1.32417 0.00009 0.00012 0.00075 0.00087 1.32503 D6 -3.05835 0.00009 0.00012 0.00066 0.00078 -3.05757 D7 -3.11921 0.00000 -0.00000 -0.00001 -0.00001 -3.11923 D8 0.02316 0.00000 -0.00001 -0.00003 -0.00004 0.02312 D9 0.00850 0.00000 0.00000 0.00001 0.00001 0.00851 D10 -3.13231 -0.00000 0.00000 -0.00001 -0.00001 -3.13232 D11 3.12393 -0.00000 0.00001 -0.00001 -0.00001 3.12392 D12 -0.03685 0.00000 0.00002 0.00010 0.00012 -0.03673 D13 -0.00345 -0.00000 0.00000 -0.00003 -0.00003 -0.00347 D14 3.11896 0.00000 0.00001 0.00008 0.00009 3.11906 D15 -1.98968 0.00069 0.00000 0.00000 0.00000 -1.98968 D16 0.13067 0.00036 -0.00010 0.00019 0.00008 0.13075 D17 2.16908 0.00036 -0.00009 0.00022 0.00013 2.16921 D18 2.12386 0.00032 -0.00010 0.00000 -0.00009 2.12377 D19 -2.03897 -0.00002 -0.00020 0.00019 -0.00001 -2.03898 D20 -0.00057 -0.00002 -0.00019 0.00022 0.00004 -0.00053 D21 0.20695 0.00033 -0.00011 0.00014 0.00004 0.20699 D22 2.32730 -0.00001 -0.00021 0.00033 0.00012 2.32742 D23 -1.91748 -0.00001 -0.00020 0.00037 0.00017 -1.91732 D24 3.11871 -0.00012 0.00001 -0.00007 -0.00006 3.11865 D25 -1.07561 -0.00012 0.00002 -0.00008 -0.00007 -1.07568 D26 1.02754 -0.00012 0.00001 -0.00007 -0.00006 1.02748 D27 1.00348 0.00006 0.00009 -0.00017 -0.00008 1.00341 D28 3.09235 0.00006 0.00010 -0.00018 -0.00008 3.09227 D29 -1.08769 0.00006 0.00010 -0.00017 -0.00007 -1.08776 D30 -1.03054 0.00006 0.00008 -0.00014 -0.00005 -1.03059 D31 1.05833 0.00006 0.00010 -0.00016 -0.00006 1.05827 D32 -3.12171 0.00006 0.00009 -0.00014 -0.00005 -3.12176 D33 -0.00723 -0.00000 -0.00000 0.00000 0.00000 -0.00722 D34 3.13674 -0.00000 -0.00001 -0.00004 -0.00005 3.13669 D35 3.13359 0.00000 -0.00000 0.00003 0.00002 3.13361 D36 -0.00563 -0.00000 -0.00001 -0.00002 -0.00003 -0.00566 D37 0.00076 0.00000 0.00000 0.00000 0.00001 0.00076 D38 -3.13831 -0.00000 0.00000 -0.00005 -0.00004 -3.13836 D39 3.13996 0.00000 0.00001 0.00005 0.00006 3.14002 D40 0.00090 0.00000 0.00001 0.00000 0.00001 0.00090 D41 0.00425 -0.00000 0.00000 -0.00003 -0.00003 0.00423 D42 -3.13460 -0.00000 -0.00000 -0.00007 -0.00007 -3.13467 D43 -3.13986 0.00000 0.00000 0.00002 0.00002 -3.13984 D44 0.00447 -0.00000 -0.00000 -0.00002 -0.00002 0.00446 D45 -0.00288 0.00000 -0.00000 0.00004 0.00004 -0.00285 D46 -3.12533 -0.00000 -0.00001 -0.00007 -0.00009 -3.12542 D47 3.13597 0.00000 0.00000 0.00008 0.00008 3.13605 D48 0.01352 -0.00000 -0.00001 -0.00003 -0.00004 0.01348 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001748 0.001800 YES RMS Displacement 0.000531 0.001200 YES Predicted change in Energy=-1.761845D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4989 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3959 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3985 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5419 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0397 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0861 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5314 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0914 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0893 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0921 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0931 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3914 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3894 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3933 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3876 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0836 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.5232 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.873 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.5988 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.6421 -DE/DX = 0.0 ! ! A5 A(1,2,20) 108.7397 -DE/DX = 0.0003 ! ! A6 A(1,2,21) 109.6021 -DE/DX = -0.0003 ! ! A7 A(3,2,20) 109.8862 -DE/DX = 0.0 ! ! A8 A(3,2,21) 110.2998 -DE/DX = 0.0 ! ! A9 A(20,2,21) 100.4394 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.7622 -DE/DX = 0.0 ! ! A11 A(2,3,18) 109.1588 -DE/DX = 0.0 ! ! A12 A(2,3,19) 110.2207 -DE/DX = 0.0 ! ! A13 A(4,3,18) 109.6661 -DE/DX = -0.0003 ! ! A14 A(4,3,19) 109.2729 -DE/DX = 0.0003 ! ! A15 A(18,3,19) 106.6252 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.6686 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.0201 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.4979 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.8118 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.6674 -DE/DX = 0.0 ! ! A21 A(6,4,7) 108.0217 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.867 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.4524 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.6806 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.0074 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7955 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.1969 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.6261 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.227 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1468 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.2634 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0072 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.7292 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6355 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.7859 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.5696 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 130.1531 -DE/DX = -0.0002 ! ! D2 D(8,1,2,20) -104.953 -DE/DX = 0.0001 ! ! D3 D(8,1,2,21) 3.9475 -DE/DX = 0.0001 ! ! D4 D(12,1,2,3) -49.0248 -DE/DX = -0.0002 ! ! D5 D(12,1,2,20) 75.8691 -DE/DX = 0.0001 ! ! D6 D(12,1,2,21) -175.2304 -DE/DX = 0.0001 ! ! D7 D(2,1,8,9) -178.7177 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.327 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.4871 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.4682 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 178.9878 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -2.1114 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.1974 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 178.7033 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -114.0002 -DE/DX = 0.0007 ! ! D16 D(1,2,3,18) 7.487 -DE/DX = 0.0004 ! ! D17 D(1,2,3,19) 124.2789 -DE/DX = 0.0004 ! ! D18 D(20,2,3,4) 121.6883 -DE/DX = 0.0003 ! ! D19 D(20,2,3,18) -116.8245 -DE/DX = 0.0 ! ! D20 D(20,2,3,19) -0.0326 -DE/DX = 0.0 ! ! D21 D(21,2,3,4) 11.8572 -DE/DX = 0.0003 ! ! D22 D(21,2,3,18) 133.3444 -DE/DX = 0.0 ! ! D23 D(21,2,3,19) -109.8637 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) 178.6889 -DE/DX = -0.0001 ! ! D25 D(2,3,4,6) -61.6279 -DE/DX = -0.0001 ! ! D26 D(2,3,4,7) 58.8738 -DE/DX = -0.0001 ! ! D27 D(18,3,4,5) 57.4954 -DE/DX = 0.0001 ! ! D28 D(18,3,4,6) 177.1785 -DE/DX = 0.0001 ! ! D29 D(18,3,4,7) -62.3198 -DE/DX = 0.0001 ! ! D30 D(19,3,4,5) -59.0455 -DE/DX = 0.0001 ! ! D31 D(19,3,4,6) 60.6376 -DE/DX = 0.0001 ! ! D32 D(19,3,4,7) -178.8607 -DE/DX = 0.0001 ! ! D33 D(1,8,9,10) -0.414 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.7221 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.5413 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.3227 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 0.0433 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.812 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.9067 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) 0.0513 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.2437 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.5991 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) -179.9008 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.2564 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) -0.1653 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -179.0684 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.678 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.7749 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01785047 RMS(Int)= 0.00823140 Iteration 2 RMS(Cart)= 0.00021210 RMS(Int)= 0.00823042 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00823042 Iteration 1 RMS(Cart)= 0.01161532 RMS(Int)= 0.00533819 Iteration 2 RMS(Cart)= 0.00755094 RMS(Int)= 0.00591517 Iteration 3 RMS(Cart)= 0.00490486 RMS(Int)= 0.00679305 Iteration 4 RMS(Cart)= 0.00318454 RMS(Int)= 0.00750363 Iteration 5 RMS(Cart)= 0.00206700 RMS(Int)= 0.00800776 Iteration 6 RMS(Cart)= 0.00134140 RMS(Int)= 0.00834951 Iteration 7 RMS(Cart)= 0.00087041 RMS(Int)= 0.00857663 Iteration 8 RMS(Cart)= 0.00056475 RMS(Int)= 0.00872607 Iteration 9 RMS(Cart)= 0.00036641 RMS(Int)= 0.00882384 Iteration 10 RMS(Cart)= 0.00023772 RMS(Int)= 0.00888761 Iteration 11 RMS(Cart)= 0.00015423 RMS(Int)= 0.00892912 Iteration 12 RMS(Cart)= 0.00010006 RMS(Int)= 0.00895610 Iteration 13 RMS(Cart)= 0.00006491 RMS(Int)= 0.00897363 Iteration 14 RMS(Cart)= 0.00004211 RMS(Int)= 0.00898502 Iteration 15 RMS(Cart)= 0.00002732 RMS(Int)= 0.00899240 Iteration 16 RMS(Cart)= 0.00001772 RMS(Int)= 0.00899720 Iteration 17 RMS(Cart)= 0.00001150 RMS(Int)= 0.00900031 Iteration 18 RMS(Cart)= 0.00000746 RMS(Int)= 0.00900233 Iteration 19 RMS(Cart)= 0.00000484 RMS(Int)= 0.00900364 Iteration 20 RMS(Cart)= 0.00000314 RMS(Int)= 0.00900449 Iteration 21 RMS(Cart)= 0.00000204 RMS(Int)= 0.00900504 Iteration 22 RMS(Cart)= 0.00000132 RMS(Int)= 0.00900540 Iteration 23 RMS(Cart)= 0.00000086 RMS(Int)= 0.00900563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217961 0.291796 -0.361422 2 6 0 0.638853 0.937237 0.924333 3 6 0 2.077169 0.653333 1.401797 4 6 0 2.098211 -0.278408 2.617476 5 1 0 3.125230 -0.500612 2.915046 6 1 0 1.594527 0.180546 3.472077 7 1 0 1.602025 -1.228725 2.402698 8 6 0 -0.970247 -0.439436 -0.407410 9 6 0 -1.374201 -1.072126 -1.578941 10 6 0 -0.595976 -0.973714 -2.725698 11 6 0 0.588153 -0.240142 -2.693620 12 6 0 0.991964 0.385033 -1.522524 13 1 0 1.907114 0.965177 -1.514199 14 1 0 1.196563 -0.153970 -3.586116 15 1 0 -0.908691 -1.462461 -3.640668 16 1 0 -2.297464 -1.639002 -1.593904 17 1 0 -1.585525 -0.513573 0.482564 18 1 0 2.629277 0.155703 0.602531 19 1 0 2.596630 1.589187 1.604083 20 35 0 0.301568 2.948288 0.874600 21 1 0 -0.073583 0.636896 1.687126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498970 0.000000 3 C 2.587722 1.541858 0.000000 4 C 3.568516 2.544455 1.531816 0.000000 5 H 4.451445 3.494627 2.172543 1.092104 0.000000 6 H 4.074681 2.824339 2.177735 1.093013 1.765590 7 H 3.444993 2.793681 2.183966 1.093358 1.764313 8 C 1.395941 2.501594 3.708654 4.311763 5.274029 9 C 2.424380 3.788972 4.875855 5.504321 6.384938 10 C 2.802465 4.301077 5.179691 6.024251 6.774156 11 C 2.420568 3.805047 4.448360 5.521728 6.161310 12 C 1.398546 2.533126 3.130704 4.336305 5.002722 13 H 2.153038 2.748764 2.937550 4.319000 4.821883 14 H 3.399268 4.673963 5.128985 6.270009 6.790069 15 H 3.885900 5.384485 6.230441 7.043281 7.757259 16 H 3.402110 4.647632 5.776368 6.237699 7.143680 17 H 2.147905 2.692186 3.952466 4.264160 5.301731 18 H 2.600417 2.162438 1.091460 2.128494 2.454475 19 H 3.347313 2.172554 1.089304 2.182498 2.522954 20 Br 2.931159 2.039745 2.949154 4.083761 4.902182 21 H 2.097770 1.086103 2.169657 2.533776 3.610279 6 7 8 9 10 6 H 0.000000 7 H 1.769087 0.000000 8 C 4.691786 3.890536 0.000000 9 C 5.991270 4.973520 1.391388 0.000000 10 C 6.674056 5.585399 2.408317 1.389377 0.000000 11 C 6.261436 5.289395 2.774002 2.405315 1.393312 12 C 5.034971 4.287629 2.402811 2.779430 2.411508 13 H 5.057302 4.499819 3.387790 3.862877 3.390057 14 H 7.077313 6.097983 3.857555 3.388302 2.150697 15 H 7.717299 6.548328 3.391803 2.149367 1.083437 16 H 6.642477 5.598854 2.146679 1.083507 2.149100 17 H 4.419471 3.789305 1.084490 2.146263 3.388788 18 H 3.050511 2.492487 3.785596 4.721676 4.770214 19 H 2.545168 3.093162 4.569904 5.742973 5.958876 20 Br 4.009866 4.633973 3.838976 4.999180 5.399058 21 H 2.485336 2.607729 2.519837 3.908908 4.726518 11 12 13 14 15 11 C 0.000000 12 C 1.387578 0.000000 13 H 2.140908 1.083575 0.000000 14 H 1.083576 2.142615 2.459718 0.000000 15 H 2.152093 3.392972 4.282996 2.479358 0.000000 16 H 3.390129 3.862920 4.946370 4.287477 2.479739 17 H 3.858470 3.386934 4.286291 4.942013 4.284803 18 H 3.897113 2.692442 2.378510 4.437717 5.756771 19 H 5.084356 3.714918 3.253998 5.651279 7.007656 20 Br 4.793789 3.576748 3.495263 5.506634 6.427058 21 H 4.516417 3.391265 3.778810 5.481407 5.787063 16 17 18 19 20 16 H 0.000000 17 H 2.466813 0.000000 18 H 5.684898 4.269295 0.000000 19 H 6.678359 4.813505 1.749013 0.000000 20 Br 5.821658 3.962233 3.645652 2.765251 0.000000 21 H 4.570614 2.249560 2.951837 2.836158 2.478601 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3256728 0.5784120 0.4789300 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 735.8185386199 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.15D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.004074 0.040069 0.025348 Rot= 1.000000 0.000690 -0.000228 -0.000332 Ang= 0.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83122529 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001216632 0.002820160 -0.001923640 2 6 -0.002480088 -0.003690937 0.002696228 3 6 0.000267892 -0.003543482 -0.003483662 4 6 -0.000395630 0.003027390 0.002342150 5 1 0.000024284 0.000037572 -0.000063209 6 1 0.000022729 -0.000464076 0.000434292 7 1 0.000042799 0.000560396 -0.000521424 8 6 -0.000079692 0.000092910 -0.000107693 9 6 0.000035416 -0.000078597 0.000156661 10 6 0.000120528 0.000080486 0.000022773 11 6 0.000114369 -0.000074057 -0.000184052 12 6 -0.000320523 0.000104913 -0.000267631 13 1 0.000026002 0.000003431 0.000075605 14 1 -0.000018858 -0.000024557 -0.000028363 15 1 -0.000002592 0.000011170 0.000012702 16 1 0.000015129 -0.000001315 0.000015421 17 1 -0.000051417 0.000029002 -0.000005027 18 1 0.000003945 0.002501140 -0.002393548 19 1 0.000181291 -0.001280474 0.002976957 20 35 0.000359781 -0.002121053 -0.002079612 21 1 0.000918005 0.002009980 0.002325073 ------------------------------------------------------------------- Cartesian Forces: Max 0.003690937 RMS 0.001396359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003183857 RMS 0.000878757 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 43 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00266 0.00274 0.01210 0.01652 0.02037 Eigenvalues --- 0.02058 0.02184 0.02244 0.02301 0.02561 Eigenvalues --- 0.02714 0.02858 0.03372 0.04308 0.05144 Eigenvalues --- 0.05397 0.05496 0.07676 0.09940 0.10603 Eigenvalues --- 0.11880 0.12597 0.14087 0.14329 0.15172 Eigenvalues --- 0.15509 0.15862 0.15907 0.16161 0.16996 Eigenvalues --- 0.20769 0.21063 0.21884 0.22031 0.22346 Eigenvalues --- 0.22783 0.27268 0.29759 0.31518 0.32917 Eigenvalues --- 0.33758 0.34563 0.34739 0.34805 0.35224 Eigenvalues --- 0.35270 0.35443 0.35577 0.35583 0.35651 Eigenvalues --- 0.35962 0.42500 0.42611 0.46052 0.47295 Eigenvalues --- 0.482951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.37222874D-03 EMin= 2.65753311D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02800636 RMS(Int)= 0.00076250 Iteration 2 RMS(Cart)= 0.00081433 RMS(Int)= 0.00018405 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00018405 Iteration 1 RMS(Cart)= 0.00000414 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000242 Iteration 4 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000267 Iteration 5 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83264 0.00034 0.00000 0.00044 0.00044 2.83308 R2 2.63795 -0.00002 0.00000 0.00015 0.00015 2.63809 R3 2.64287 0.00017 0.00000 0.00001 0.00001 2.64288 R4 2.91369 -0.00024 0.00000 -0.00174 -0.00174 2.91195 R5 3.85456 -0.00210 0.00000 0.00118 0.00118 3.85574 R6 2.05244 0.00047 0.00000 -0.00001 -0.00001 2.05242 R7 2.89471 -0.00019 0.00000 0.00099 0.00099 2.89571 R8 2.06256 0.00061 0.00000 -0.00070 -0.00070 2.06186 R9 2.05849 -0.00046 0.00000 -0.00067 -0.00067 2.05782 R10 2.06378 -0.00000 0.00000 -0.00012 -0.00012 2.06366 R11 2.06550 0.00013 0.00000 -0.00039 -0.00039 2.06511 R12 2.06615 -0.00040 0.00000 -0.00043 -0.00043 2.06572 R13 2.62934 -0.00009 0.00000 -0.00010 -0.00010 2.62924 R14 2.04939 0.00002 0.00000 0.00001 0.00001 2.04939 R15 2.62554 0.00010 0.00000 -0.00005 -0.00005 2.62549 R16 2.04753 -0.00001 0.00000 -0.00001 -0.00001 2.04752 R17 2.63298 -0.00008 0.00000 -0.00001 -0.00001 2.63297 R18 2.04740 -0.00002 0.00000 -0.00004 -0.00004 2.04736 R19 2.62214 0.00006 0.00000 -0.00009 -0.00009 2.62205 R20 2.04766 0.00001 0.00000 -0.00004 -0.00004 2.04762 R21 2.04766 0.00002 0.00000 -0.00009 -0.00009 2.04757 A1 2.08612 -0.00007 0.00000 -0.00030 -0.00030 2.08582 A2 2.12707 0.00016 0.00000 0.00072 0.00072 2.12779 A3 2.06991 -0.00009 0.00000 -0.00041 -0.00041 2.06950 A4 2.03562 0.00018 0.00000 0.00015 -0.00037 2.03525 A5 1.93605 -0.00312 0.00000 -0.04154 -0.04159 1.89446 A6 1.87462 0.00276 0.00000 0.04022 0.04018 1.91479 A7 1.92127 0.00136 0.00000 -0.00240 -0.00293 1.91834 A8 1.92144 -0.00139 0.00000 0.00390 0.00344 1.92488 A9 1.75310 0.00026 0.00000 0.00159 0.00207 1.75517 A10 1.95042 -0.00033 0.00000 -0.00359 -0.00410 1.94633 A11 1.90610 -0.00144 0.00000 0.00379 0.00339 1.90949 A12 1.92214 0.00172 0.00000 0.00134 0.00066 1.92280 A13 1.87223 0.00292 0.00000 0.04437 0.04447 1.91670 A14 1.94835 -0.00267 0.00000 -0.04472 -0.04470 1.90365 A15 1.86133 -0.00016 0.00000 0.00112 0.00169 1.86302 A16 1.93148 -0.00010 0.00000 -0.00093 -0.00093 1.93055 A17 1.93775 0.00112 0.00000 -0.00085 -0.00085 1.93690 A18 1.94610 -0.00113 0.00000 0.00189 0.00189 1.94798 A19 1.88152 -0.00030 0.00000 0.00063 0.00063 1.88215 A20 1.87911 0.00041 0.00000 -0.00027 -0.00027 1.87884 A21 1.88538 -0.00000 0.00000 -0.00047 -0.00047 1.88492 A22 2.10953 -0.00001 0.00000 0.00033 0.00033 2.10987 A23 2.08483 0.00002 0.00000 -0.00012 -0.00012 2.08471 A24 2.08882 -0.00002 0.00000 -0.00022 -0.00022 2.08861 A25 2.09454 0.00005 0.00000 -0.00007 -0.00007 2.09447 A26 2.09084 -0.00004 0.00000 0.00010 0.00010 2.09094 A27 2.09780 -0.00001 0.00000 -0.00003 -0.00003 2.09777 A28 2.08785 0.00007 0.00000 -0.00013 -0.00013 2.08772 A29 2.09834 -0.00004 0.00000 -0.00013 -0.00013 2.09821 A30 2.09699 -0.00003 0.00000 0.00026 0.00026 2.09725 A31 2.09899 -0.00016 0.00000 0.00013 0.00013 2.09911 A32 2.09450 0.00004 0.00000 -0.00001 -0.00001 2.09449 A33 2.08969 0.00012 0.00000 -0.00011 -0.00011 2.08958 A34 2.10551 0.00014 0.00000 0.00015 0.00015 2.10566 A35 2.09062 -0.00014 0.00000 0.00009 0.00009 2.09071 A36 2.08690 0.00000 0.00000 -0.00025 -0.00025 2.08665 D1 2.24713 0.00041 0.00000 0.01965 0.01961 2.26674 D2 -1.81801 -0.00039 0.00000 -0.02173 -0.02129 -1.83930 D3 0.08202 -0.00012 0.00000 -0.01850 -0.01890 0.06312 D4 -0.88014 0.00039 0.00000 0.01897 0.01894 -0.86120 D5 1.33791 -0.00041 0.00000 -0.02240 -0.02196 1.31594 D6 -3.04525 -0.00014 0.00000 -0.01918 -0.01957 -3.06482 D7 -3.11923 0.00008 0.00000 -0.00056 -0.00056 -3.11979 D8 0.02312 0.00003 0.00000 -0.00075 -0.00075 0.02238 D9 0.00851 0.00010 0.00000 0.00010 0.00010 0.00861 D10 -3.13232 0.00005 0.00000 -0.00009 -0.00009 -3.13241 D11 3.12392 -0.00007 0.00000 0.00077 0.00077 3.12469 D12 -0.03673 0.00000 0.00000 -0.00006 -0.00006 -0.03679 D13 -0.00347 -0.00009 0.00000 0.00010 0.00010 -0.00337 D14 3.11906 -0.00002 0.00000 -0.00072 -0.00072 3.11833 D15 -1.88496 -0.00318 0.00000 0.00000 0.00000 -1.88496 D16 0.18367 -0.00070 0.00000 0.05521 0.05520 0.23887 D17 2.22217 -0.00075 0.00000 0.05957 0.05962 2.28179 D18 2.17292 -0.00019 0.00000 0.06031 0.06033 2.23325 D19 -2.04163 0.00229 0.00000 0.11552 0.11553 -1.92610 D20 -0.00314 0.00224 0.00000 0.11988 0.11995 0.11681 D21 0.25601 -0.00049 0.00000 0.05765 0.05762 0.31363 D22 2.32464 0.00200 0.00000 0.11287 0.11282 2.43746 D23 -1.92005 0.00195 0.00000 0.11722 0.11724 -1.80281 D24 3.10066 -0.00023 0.00000 0.01482 0.01473 3.11539 D25 -1.09382 0.00007 0.00000 0.01444 0.01435 -1.07947 D26 1.00952 0.00006 0.00000 0.01454 0.01445 1.02397 D27 1.01197 -0.00013 0.00000 -0.01595 -0.01623 0.99574 D28 3.10067 0.00017 0.00000 -0.01633 -0.01661 3.08407 D29 -1.07918 0.00016 0.00000 -0.01623 -0.01650 -1.09568 D30 -1.02114 -0.00022 0.00000 -0.01947 -0.01911 -1.04025 D31 1.06756 0.00008 0.00000 -0.01985 -0.01949 1.04807 D32 -3.11229 0.00007 0.00000 -0.01975 -0.01939 -3.13167 D33 -0.00722 -0.00006 0.00000 -0.00018 -0.00018 -0.00741 D34 3.13669 -0.00004 0.00000 -0.00026 -0.00026 3.13643 D35 3.13361 -0.00001 0.00000 0.00001 0.00001 3.13361 D36 -0.00566 0.00000 0.00000 -0.00007 -0.00007 -0.00573 D37 0.00076 0.00000 0.00000 0.00006 0.00006 0.00083 D38 -3.13836 0.00001 0.00000 0.00004 0.00004 -3.13832 D39 3.14002 -0.00001 0.00000 0.00014 0.00014 3.14017 D40 0.00090 -0.00000 0.00000 0.00012 0.00012 0.00102 D41 0.00423 0.00001 0.00000 0.00013 0.00013 0.00436 D42 -3.13467 0.00001 0.00000 0.00010 0.00010 -3.13457 D43 -3.13984 0.00000 0.00000 0.00016 0.00016 -3.13968 D44 0.00446 -0.00000 0.00000 0.00013 0.00013 0.00458 D45 -0.00285 0.00003 0.00000 -0.00022 -0.00022 -0.00306 D46 -3.12542 -0.00004 0.00000 0.00060 0.00060 -3.12482 D47 3.13605 0.00004 0.00000 -0.00018 -0.00018 3.13587 D48 0.01348 -0.00003 0.00000 0.00064 0.00064 0.01412 Item Value Threshold Converged? Maximum Force 0.002211 0.000450 NO RMS Force 0.000709 0.000300 NO Maximum Displacement 0.153874 0.001800 NO RMS Displacement 0.027909 0.001200 NO Predicted change in Energy=-7.409077D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214123 0.284178 -0.355154 2 6 0 0.633533 0.924568 0.933880 3 6 0 2.076172 0.652784 1.402291 4 6 0 2.106678 -0.288659 2.610937 5 1 0 3.135940 -0.492168 2.913855 6 1 0 1.587705 0.153936 3.464754 7 1 0 1.631495 -1.247230 2.386707 8 6 0 -0.978252 -0.439983 -0.407160 9 6 0 -1.382088 -1.067579 -1.581403 10 6 0 -0.599570 -0.970992 -2.725356 11 6 0 0.588679 -0.244402 -2.687486 12 6 0 0.992364 0.375455 -1.513580 13 1 0 1.910562 0.950597 -1.501287 14 1 0 1.200524 -0.159521 -3.577731 15 1 0 -0.912236 -1.455781 -3.642423 16 1 0 -2.308516 -1.629121 -1.600726 17 1 0 -1.596965 -0.512732 0.480548 18 1 0 2.648358 0.218848 0.580840 19 1 0 2.567369 1.587870 1.667156 20 35 0 0.315724 2.935117 0.793174 21 1 0 -0.072041 0.665843 1.717992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499203 0.000000 3 C 2.586834 1.540936 0.000000 4 C 3.564772 2.540589 1.532341 0.000000 5 H 4.452656 3.491344 2.172291 1.092042 0.000000 6 H 4.061452 2.812409 2.177431 1.092807 1.765778 7 H 3.445570 2.797024 2.185604 1.093131 1.763904 8 C 1.396020 2.501647 3.714533 4.318402 5.287574 9 C 2.424629 3.789198 4.880742 5.509439 6.399299 10 C 2.802750 4.301592 5.180127 6.022074 6.781151 11 C 2.420633 3.805627 4.443406 5.511766 6.158324 12 C 1.398550 2.533840 3.123116 4.323700 4.994985 13 H 2.153054 2.749821 2.923505 4.299372 4.803811 14 H 3.399244 4.674543 5.121251 6.255989 6.782122 15 H 3.886165 5.384980 6.231032 7.041344 7.765376 16 H 3.402333 4.647710 5.783657 6.247310 7.163534 17 H 2.147907 2.691925 3.962319 4.278520 5.321823 18 H 2.608803 2.163839 1.091091 2.161545 2.487215 19 H 3.365578 2.171954 1.088951 2.150423 2.490801 20 Br 2.890754 2.040370 2.946057 4.111510 4.919065 21 H 2.127320 1.086096 2.171326 2.540716 3.614169 6 7 8 9 10 6 H 0.000000 7 H 1.768437 0.000000 8 C 4.682798 3.907444 0.000000 9 C 5.981261 4.985966 1.391333 0.000000 10 C 6.660864 5.584546 2.408196 1.389349 0.000000 11 C 6.245542 5.276416 2.773700 2.405194 1.393306 12 C 5.018697 4.272451 2.402588 2.779382 2.411550 13 H 5.039888 4.474910 3.387635 3.862771 3.389928 14 H 7.060082 6.078105 3.857232 3.388181 2.150666 15 H 7.704081 6.547096 3.391626 2.149247 1.083416 16 H 6.634676 5.618644 2.146684 1.083500 2.149052 17 H 4.414981 3.820456 1.084493 2.146083 3.388602 18 H 3.073461 2.538612 3.816085 4.751283 4.784944 19 H 2.499454 3.071059 4.581092 5.762183 5.989277 20 Br 4.060819 4.665044 3.808737 4.954065 5.336245 21 H 2.463328 2.647463 2.561316 3.950568 4.764542 11 12 13 14 15 11 C 0.000000 12 C 1.387530 0.000000 13 H 2.140670 1.083526 0.000000 14 H 1.083556 2.142486 2.459296 0.000000 15 H 2.152228 3.393066 4.282909 2.479562 0.000000 16 H 3.390019 3.862865 4.946257 4.287381 2.479550 17 H 3.858171 3.386746 4.286228 4.941693 4.284517 18 H 3.890866 2.674592 2.327027 4.419626 5.772189 19 H 5.122045 3.750690 3.297960 5.694776 7.040106 20 Br 4.722165 3.511528 3.427299 5.428118 6.361005 21 H 4.546794 3.414724 3.791511 5.508659 5.825913 16 17 18 19 20 16 H 0.000000 17 H 2.466644 0.000000 18 H 5.722310 4.309065 0.000000 19 H 6.693455 4.812717 1.749532 0.000000 20 Br 5.783568 3.955222 3.586697 2.765652 0.000000 21 H 4.613304 2.290349 2.982196 2.796284 2.480979 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3104117 0.5902450 0.4847638 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 737.9231014530 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.15D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.005404 -0.007844 -0.031408 Rot= 0.999977 0.005638 0.001157 0.003526 Ang= 0.77 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83196028 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000386017 -0.001256494 0.000694657 2 6 0.000798776 0.001096522 -0.001198701 3 6 -0.000754105 0.000634593 0.001422256 4 6 0.000070390 -0.001155750 -0.000982727 5 1 0.000017770 -0.000003315 0.000021002 6 1 0.000038651 0.000019992 -0.000012387 7 1 -0.000009022 0.000006718 -0.000041613 8 6 -0.000001355 -0.000028534 0.000054627 9 6 0.000001818 0.000005038 -0.000018053 10 6 0.000003856 -0.000003293 0.000025467 11 6 -0.000024390 -0.000024089 -0.000009086 12 6 0.000023554 0.000001814 0.000045873 13 1 -0.000028736 0.000012373 -0.000043427 14 1 0.000002678 0.000007108 -0.000002854 15 1 0.000020467 0.000013034 -0.000009972 16 1 -0.000005438 0.000012279 0.000008300 17 1 0.000005389 0.000005393 -0.000003487 18 1 0.000118947 0.000228604 -0.000044322 19 1 -0.000066024 0.000233549 0.000107250 20 35 0.000174880 -0.000034092 -0.000078273 21 1 -0.000002090 0.000228550 0.000065469 ------------------------------------------------------------------- Cartesian Forces: Max 0.001422256 RMS 0.000418592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001404818 RMS 0.000241965 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 43 out of 61 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= -7.35D-04 DEPred=-7.41D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 2.83D-01 DXNew= 1.4237D+00 8.4929D-01 Trust test= 9.92D-01 RLast= 2.83D-01 DXMaxT set to 8.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00266 0.00274 0.01208 0.01652 0.02037 Eigenvalues --- 0.02058 0.02184 0.02244 0.02300 0.02562 Eigenvalues --- 0.02714 0.02858 0.03384 0.04283 0.05156 Eigenvalues --- 0.05397 0.05507 0.07656 0.10010 0.10694 Eigenvalues --- 0.11873 0.12595 0.14086 0.14340 0.15206 Eigenvalues --- 0.15511 0.15862 0.15904 0.16164 0.16989 Eigenvalues --- 0.20827 0.21059 0.21875 0.22029 0.22363 Eigenvalues --- 0.22783 0.27266 0.29769 0.31516 0.32895 Eigenvalues --- 0.33765 0.34566 0.34738 0.34811 0.35227 Eigenvalues --- 0.35264 0.35442 0.35576 0.35582 0.35651 Eigenvalues --- 0.35956 0.42498 0.42606 0.46052 0.47294 Eigenvalues --- 0.482951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.31904195D-06 EMin= 2.65917450D-03 Quartic linear search produced a step of 0.07107. Iteration 1 RMS(Cart)= 0.00385335 RMS(Int)= 0.00001872 Iteration 2 RMS(Cart)= 0.00001254 RMS(Int)= 0.00001463 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001463 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83308 0.00001 0.00003 -0.00014 -0.00011 2.83297 R2 2.63809 -0.00000 0.00001 0.00005 0.00006 2.63816 R3 2.64288 -0.00001 0.00000 -0.00006 -0.00006 2.64281 R4 2.91195 -0.00039 -0.00012 -0.00151 -0.00164 2.91031 R5 3.85574 -0.00006 0.00008 0.00217 0.00226 3.85800 R6 2.05242 -0.00001 -0.00000 -0.00016 -0.00016 2.05226 R7 2.89571 -0.00010 0.00007 -0.00048 -0.00041 2.89529 R8 2.06186 0.00001 -0.00005 -0.00006 -0.00011 2.06175 R9 2.05782 0.00020 -0.00005 0.00073 0.00069 2.05850 R10 2.06366 0.00002 -0.00001 0.00009 0.00008 2.06374 R11 2.06511 -0.00002 -0.00003 -0.00008 -0.00011 2.06500 R12 2.06572 0.00001 -0.00003 0.00011 0.00008 2.06580 R13 2.62924 -0.00000 -0.00001 0.00006 0.00005 2.62929 R14 2.04939 -0.00001 0.00000 -0.00003 -0.00003 2.04936 R15 2.62549 -0.00000 -0.00000 -0.00009 -0.00009 2.62540 R16 2.04752 -0.00000 -0.00000 -0.00000 -0.00000 2.04752 R17 2.63297 -0.00002 -0.00000 0.00002 0.00002 2.63298 R18 2.04736 -0.00000 -0.00000 -0.00001 -0.00001 2.04735 R19 2.62205 0.00000 -0.00001 -0.00002 -0.00003 2.62202 R20 2.04762 0.00000 -0.00000 0.00002 0.00001 2.04764 R21 2.04757 -0.00002 -0.00001 -0.00007 -0.00008 2.04749 A1 2.08582 -0.00009 -0.00002 -0.00053 -0.00055 2.08526 A2 2.12779 0.00008 0.00005 0.00039 0.00044 2.12823 A3 2.06950 0.00002 -0.00003 0.00014 0.00011 2.06961 A4 2.03525 -0.00001 -0.00003 -0.00023 -0.00030 2.03495 A5 1.89446 0.00060 -0.00296 0.00054 -0.00242 1.89204 A6 1.91479 -0.00046 0.00286 0.00057 0.00342 1.91821 A7 1.91834 -0.00017 -0.00021 -0.00265 -0.00290 1.91544 A8 1.92488 0.00002 0.00024 0.00238 0.00258 1.92746 A9 1.75517 0.00004 0.00015 -0.00074 -0.00055 1.75462 A10 1.94633 0.00011 -0.00029 0.00104 0.00071 1.94703 A11 1.90949 0.00004 0.00024 0.00181 0.00202 1.91151 A12 1.92280 -0.00018 0.00005 -0.00289 -0.00289 1.91991 A13 1.91670 -0.00057 0.00316 0.00019 0.00335 1.92005 A14 1.90365 0.00060 -0.00318 0.00073 -0.00245 1.90120 A15 1.86302 -0.00001 0.00012 -0.00098 -0.00081 1.86221 A16 1.93055 0.00003 -0.00007 0.00026 0.00020 1.93075 A17 1.93690 -0.00001 -0.00006 -0.00060 -0.00066 1.93624 A18 1.94798 -0.00006 0.00013 0.00021 0.00034 1.94832 A19 1.88215 -0.00001 0.00004 -0.00025 -0.00021 1.88194 A20 1.87884 0.00002 -0.00002 0.00002 0.00000 1.87884 A21 1.88492 0.00004 -0.00003 0.00036 0.00033 1.88525 A22 2.10987 -0.00001 0.00002 0.00003 0.00005 2.10992 A23 2.08471 -0.00000 -0.00001 -0.00014 -0.00014 2.08457 A24 2.08861 0.00001 -0.00002 0.00011 0.00009 2.08870 A25 2.09447 -0.00001 -0.00001 -0.00013 -0.00013 2.09434 A26 2.09094 -0.00001 0.00001 -0.00007 -0.00006 2.09088 A27 2.09777 0.00002 -0.00000 0.00019 0.00019 2.09796 A28 2.08772 0.00001 -0.00001 0.00003 0.00002 2.08774 A29 2.09821 0.00002 -0.00001 0.00028 0.00027 2.09848 A30 2.09725 -0.00003 0.00002 -0.00030 -0.00029 2.09697 A31 2.09911 0.00001 0.00001 0.00018 0.00019 2.09930 A32 2.09449 -0.00000 -0.00000 -0.00007 -0.00007 2.09442 A33 2.08958 -0.00001 -0.00001 -0.00011 -0.00012 2.08946 A34 2.10566 -0.00002 0.00001 -0.00024 -0.00023 2.10543 A35 2.09071 0.00004 0.00001 0.00045 0.00046 2.09116 A36 2.08665 -0.00003 -0.00002 -0.00023 -0.00025 2.08640 D1 2.26674 -0.00024 0.00139 -0.00460 -0.00321 2.26353 D2 -1.83930 0.00003 -0.00151 -0.00789 -0.00937 -1.84867 D3 0.06312 0.00015 -0.00134 -0.00820 -0.00958 0.05354 D4 -0.86120 -0.00024 0.00135 -0.00369 -0.00235 -0.86355 D5 1.31594 0.00002 -0.00156 -0.00698 -0.00851 1.30743 D6 -3.06482 0.00015 -0.00139 -0.00730 -0.00872 -3.07354 D7 -3.11979 -0.00001 -0.00004 0.00053 0.00049 -3.11930 D8 0.02238 0.00000 -0.00005 0.00087 0.00081 0.02319 D9 0.00861 -0.00000 0.00001 -0.00035 -0.00034 0.00827 D10 -3.13241 0.00000 -0.00001 -0.00001 -0.00001 -3.13243 D11 3.12469 0.00000 0.00005 -0.00071 -0.00065 3.12404 D12 -0.03679 -0.00002 -0.00000 -0.00199 -0.00200 -0.03878 D13 -0.00337 0.00000 0.00001 0.00019 0.00020 -0.00317 D14 3.11833 -0.00002 -0.00005 -0.00109 -0.00114 3.11719 D15 -1.88496 0.00140 0.00000 0.00000 0.00000 -1.88496 D16 0.23887 0.00079 0.00392 0.00216 0.00608 0.24495 D17 2.28179 0.00069 0.00424 0.00036 0.00460 2.28639 D18 2.23325 0.00074 0.00429 0.00169 0.00597 2.23922 D19 -1.92610 0.00013 0.00821 0.00384 0.01205 -1.91405 D20 0.11681 0.00003 0.00853 0.00205 0.01057 0.12739 D21 0.31363 0.00078 0.00410 0.00272 0.00681 0.32044 D22 2.43746 0.00016 0.00802 0.00487 0.01289 2.45035 D23 -1.80281 0.00007 0.00833 0.00308 0.01141 -1.79140 D24 3.11539 -0.00017 0.00105 -0.00012 0.00092 3.11632 D25 -1.07947 -0.00018 0.00102 -0.00065 0.00036 -1.07910 D26 1.02397 -0.00018 0.00103 -0.00046 0.00056 1.02453 D27 0.99574 0.00009 -0.00115 -0.00323 -0.00440 0.99134 D28 3.08407 0.00008 -0.00118 -0.00376 -0.00496 3.07910 D29 -1.09568 0.00009 -0.00117 -0.00357 -0.00477 -1.10045 D30 -1.04025 0.00008 -0.00136 -0.00258 -0.00391 -1.04416 D31 1.04807 0.00007 -0.00139 -0.00311 -0.00447 1.04360 D32 -3.13167 0.00008 -0.00138 -0.00292 -0.00427 -3.13595 D33 -0.00741 0.00001 -0.00001 0.00037 0.00036 -0.00704 D34 3.13643 0.00001 -0.00002 0.00063 0.00061 3.13704 D35 3.13361 -0.00000 0.00000 0.00004 0.00004 3.13365 D36 -0.00573 0.00000 -0.00001 0.00029 0.00028 -0.00545 D37 0.00083 -0.00001 0.00000 -0.00024 -0.00024 0.00059 D38 -3.13832 0.00000 0.00000 0.00018 0.00018 -3.13814 D39 3.14017 -0.00001 0.00001 -0.00049 -0.00048 3.13968 D40 0.00102 0.00000 0.00001 -0.00007 -0.00006 0.00096 D41 0.00436 0.00000 0.00001 0.00009 0.00010 0.00446 D42 -3.13457 0.00001 0.00001 0.00059 0.00059 -3.13397 D43 -3.13968 -0.00001 0.00001 -0.00033 -0.00032 -3.13999 D44 0.00458 0.00000 0.00001 0.00017 0.00018 0.00476 D45 -0.00306 0.00000 -0.00002 -0.00007 -0.00008 -0.00315 D46 -3.12482 0.00002 0.00004 0.00120 0.00125 -3.12357 D47 3.13587 -0.00001 -0.00001 -0.00056 -0.00058 3.13529 D48 0.01412 0.00001 0.00005 0.00071 0.00075 0.01487 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.020553 0.001800 NO RMS Displacement 0.003855 0.001200 NO Predicted change in Energy=-7.048811D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214281 0.284355 -0.355144 2 6 0 0.633544 0.924072 0.934203 3 6 0 2.074984 0.650891 1.402641 4 6 0 2.105334 -0.290791 2.610827 5 1 0 3.134520 -0.494330 2.914137 6 1 0 1.586408 0.152240 3.464374 7 1 0 1.630129 -1.249402 2.386613 8 6 0 -0.976885 -0.441926 -0.406196 9 6 0 -1.380924 -1.069758 -1.580277 10 6 0 -0.599541 -0.971569 -2.724810 11 6 0 0.587515 -0.242976 -2.687764 12 6 0 0.991405 0.377268 -1.514150 13 1 0 1.908073 0.954799 -1.503248 14 1 0 1.198144 -0.156433 -3.578691 15 1 0 -0.912096 -1.456237 -3.641971 16 1 0 -2.306670 -1.632444 -1.598898 17 1 0 -1.594555 -0.515828 0.482121 18 1 0 2.650397 0.222328 0.580703 19 1 0 2.563032 1.586844 1.671725 20 35 0 0.326600 2.936896 0.784839 21 1 0 -0.074134 0.673029 1.718795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499145 0.000000 3 C 2.585802 1.540069 0.000000 4 C 3.564247 2.540300 1.532122 0.000000 5 H 4.452229 3.490972 2.172273 1.092085 0.000000 6 H 4.060653 2.811662 2.176718 1.092750 1.765634 7 H 3.445906 2.797618 2.185683 1.093173 1.763975 8 C 1.396054 2.501220 3.712149 4.315709 5.284980 9 C 2.424717 3.788938 4.878702 5.506917 6.396883 10 C 2.802672 4.301434 5.178930 6.020700 6.780023 11 C 2.420433 3.805622 4.443307 5.511907 6.158872 12 C 1.398517 2.534066 3.123569 4.324647 4.996234 13 H 2.153270 2.750733 2.926501 4.303024 4.808060 14 H 3.399050 4.674663 5.121942 6.257090 6.783845 15 H 3.886080 5.384816 6.229827 7.039931 7.764208 16 H 3.402387 4.647283 5.781155 6.244005 7.160262 17 H 2.147835 2.691118 3.959054 4.274484 5.317831 18 H 2.610425 2.164510 1.091031 2.163743 2.488551 19 H 3.364715 2.169361 1.089314 2.148700 2.490276 20 Br 2.889317 2.041564 2.943526 4.112917 4.918499 21 H 2.129665 1.086009 2.172361 2.544553 3.617600 6 7 8 9 10 6 H 0.000000 7 H 1.768638 0.000000 8 C 4.680259 3.904910 0.000000 9 C 5.978867 4.983465 1.391361 0.000000 10 C 6.659379 5.583482 2.408087 1.389300 0.000000 11 C 6.245221 5.277237 2.773532 2.405171 1.393314 12 C 5.019001 4.274339 2.402666 2.779604 2.411674 13 H 5.042305 4.479595 3.387823 3.862935 3.389873 14 H 7.060510 6.079971 3.857069 3.388128 2.150636 15 H 7.702588 6.545954 3.391646 2.149360 1.083410 16 H 6.631582 5.615105 2.146672 1.083498 2.149121 17 H 4.411199 3.816256 1.084475 2.146151 3.388534 18 H 3.074498 2.543274 3.817379 4.752985 4.786848 19 H 2.495090 3.070124 4.578720 5.760888 5.989730 20 Br 4.064645 4.667971 3.812359 4.956076 5.333993 21 H 2.464887 2.654474 2.563918 3.953339 4.767220 11 12 13 14 15 11 C 0.000000 12 C 1.387515 0.000000 13 H 2.140471 1.083486 0.000000 14 H 1.083564 2.142407 2.458922 0.000000 15 H 2.152056 3.393034 4.282591 2.479236 0.000000 16 H 3.390067 3.863085 4.946416 4.287414 2.479926 17 H 3.857985 3.386725 4.286355 4.941511 4.284653 18 H 3.892925 2.676690 2.330324 4.421884 5.774073 19 H 5.124065 3.752717 3.302863 5.698140 7.040754 20 Br 4.715786 3.504142 3.415422 5.419287 6.358509 21 H 4.549132 3.416838 3.793428 5.510904 5.828702 16 17 18 19 20 16 H 0.000000 17 H 2.466694 0.000000 18 H 5.723928 4.309781 0.000000 19 H 6.691397 4.808526 1.749247 0.000000 20 Br 5.787503 3.962800 3.579188 2.758774 0.000000 21 H 4.615898 2.292254 2.986880 2.791400 2.481522 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3103636 0.5907644 0.4849841 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 738.0535269537 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.15D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.002204 0.002515 -0.002395 Rot= 0.999999 0.000807 0.000120 0.001273 Ang= 0.17 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83196716 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000635877 -0.001593526 0.000995354 2 6 0.000942462 0.001748847 -0.001869406 3 6 -0.000405929 0.001319283 0.001992555 4 6 0.000100887 -0.001477768 -0.001115830 5 1 -0.000006119 0.000003975 -0.000008229 6 1 -0.000002084 -0.000001780 0.000000396 7 1 -0.000001827 0.000002051 0.000005945 8 6 0.000014456 0.000015242 0.000012168 9 6 -0.000001631 -0.000000227 -0.000003292 10 6 0.000004430 0.000000365 -0.000004249 11 6 -0.000007361 0.000000481 0.000000124 12 6 -0.000005213 -0.000002664 -0.000012864 13 1 0.000003254 0.000000074 0.000012535 14 1 0.000005286 -0.000002553 0.000003888 15 1 -0.000003557 -0.000002126 0.000000379 16 1 0.000001616 -0.000001294 -0.000002144 17 1 -0.000007052 -0.000004982 -0.000004612 18 1 -0.000014366 0.000006381 -0.000010159 19 1 0.000003285 -0.000001458 0.000008294 20 35 0.000002900 0.000000955 -0.000000011 21 1 0.000012440 -0.000009274 -0.000000841 ------------------------------------------------------------------- Cartesian Forces: Max 0.001992555 RMS 0.000573107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001757285 RMS 0.000289331 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 43 out of 61 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= -6.87D-06 DEPred=-7.05D-06 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 3.53D-02 DXNew= 1.4283D+00 1.0581D-01 Trust test= 9.75D-01 RLast= 3.53D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00266 0.00276 0.01219 0.01652 0.02038 Eigenvalues --- 0.02058 0.02183 0.02244 0.02302 0.02563 Eigenvalues --- 0.02714 0.02858 0.03386 0.04281 0.05160 Eigenvalues --- 0.05396 0.05505 0.07655 0.10023 0.10764 Eigenvalues --- 0.11870 0.12595 0.14096 0.14346 0.15204 Eigenvalues --- 0.15509 0.15861 0.15903 0.16162 0.16971 Eigenvalues --- 0.20829 0.21073 0.21798 0.22030 0.22363 Eigenvalues --- 0.22783 0.27187 0.29821 0.31515 0.32902 Eigenvalues --- 0.33762 0.34568 0.34738 0.34795 0.35219 Eigenvalues --- 0.35271 0.35442 0.35576 0.35582 0.35651 Eigenvalues --- 0.35956 0.42497 0.42606 0.46052 0.47294 Eigenvalues --- 0.482961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.22990987D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97560 0.02440 Iteration 1 RMS(Cart)= 0.00059977 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83297 -0.00000 0.00000 -0.00003 -0.00002 2.83295 R2 2.63816 -0.00001 -0.00000 -0.00002 -0.00002 2.63814 R3 2.64281 -0.00000 0.00000 -0.00000 -0.00000 2.64281 R4 2.91031 -0.00001 0.00004 -0.00010 -0.00006 2.91025 R5 3.85800 0.00000 -0.00006 0.00010 0.00004 3.85804 R6 2.05226 -0.00001 0.00000 -0.00002 -0.00001 2.05225 R7 2.89529 0.00002 0.00001 0.00008 0.00009 2.89538 R8 2.06175 -0.00000 0.00000 -0.00001 -0.00001 2.06174 R9 2.05850 0.00000 -0.00002 0.00002 0.00001 2.05851 R10 2.06374 -0.00001 -0.00000 -0.00002 -0.00003 2.06372 R11 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R12 2.06580 -0.00000 -0.00000 -0.00001 -0.00001 2.06579 R13 2.62929 0.00001 -0.00000 0.00001 0.00001 2.62930 R14 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R15 2.62540 0.00000 0.00000 0.00001 0.00001 2.62541 R16 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04751 R17 2.63298 -0.00000 -0.00000 -0.00001 -0.00001 2.63297 R18 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R19 2.62202 -0.00000 0.00000 -0.00000 -0.00000 2.62202 R20 2.04764 -0.00000 -0.00000 -0.00000 -0.00000 2.04764 R21 2.04749 0.00000 0.00000 0.00000 0.00000 2.04750 A1 2.08526 0.00001 0.00001 0.00002 0.00004 2.08530 A2 2.12823 -0.00001 -0.00001 -0.00002 -0.00003 2.12820 A3 2.06961 -0.00000 -0.00000 -0.00001 -0.00001 2.06960 A4 2.03495 0.00002 0.00001 0.00013 0.00014 2.03509 A5 1.89204 0.00065 0.00006 -0.00009 -0.00003 1.89201 A6 1.91821 -0.00064 -0.00008 0.00006 -0.00002 1.91819 A7 1.91544 0.00005 0.00007 -0.00010 -0.00003 1.91540 A8 1.92746 -0.00007 -0.00006 -0.00006 -0.00012 1.92734 A9 1.75462 0.00000 0.00001 0.00005 0.00006 1.75468 A10 1.94703 0.00002 -0.00002 0.00010 0.00008 1.94711 A11 1.91151 0.00000 -0.00005 -0.00009 -0.00013 1.91137 A12 1.91991 -0.00002 0.00007 0.00000 0.00007 1.91999 A13 1.92005 -0.00069 -0.00008 0.00015 0.00007 1.92012 A14 1.90120 0.00068 0.00006 -0.00018 -0.00012 1.90108 A15 1.86221 0.00000 0.00002 0.00001 0.00003 1.86224 A16 1.93075 -0.00001 -0.00000 -0.00011 -0.00011 1.93064 A17 1.93624 0.00000 0.00002 -0.00002 -0.00001 1.93623 A18 1.94832 0.00001 -0.00001 0.00008 0.00007 1.94839 A19 1.88194 0.00000 0.00001 0.00003 0.00004 1.88198 A20 1.87884 0.00000 -0.00000 0.00003 0.00003 1.87887 A21 1.88525 -0.00000 -0.00001 -0.00001 -0.00002 1.88523 A22 2.10992 -0.00000 -0.00000 -0.00002 -0.00002 2.10990 A23 2.08457 0.00001 0.00000 0.00007 0.00008 2.08464 A24 2.08870 -0.00001 -0.00000 -0.00006 -0.00006 2.08864 A25 2.09434 0.00000 0.00000 0.00002 0.00003 2.09437 A26 2.09088 0.00000 0.00000 0.00001 0.00001 2.09089 A27 2.09796 -0.00000 -0.00000 -0.00003 -0.00003 2.09793 A28 2.08774 -0.00000 -0.00000 -0.00002 -0.00002 2.08772 A29 2.09848 -0.00000 -0.00001 -0.00002 -0.00003 2.09845 A30 2.09697 0.00001 0.00001 0.00004 0.00005 2.09701 A31 2.09930 -0.00000 -0.00000 -0.00001 -0.00001 2.09929 A32 2.09442 0.00000 0.00000 0.00003 0.00003 2.09445 A33 2.08946 -0.00000 0.00000 -0.00002 -0.00002 2.08944 A34 2.10543 0.00000 0.00001 0.00002 0.00003 2.10546 A35 2.09116 -0.00001 -0.00001 -0.00008 -0.00009 2.09107 A36 2.08640 0.00001 0.00001 0.00006 0.00007 2.08646 D1 2.26353 -0.00042 0.00008 0.00080 0.00087 2.26440 D2 -1.84867 0.00020 0.00023 0.00068 0.00091 -1.84776 D3 0.05354 0.00023 0.00023 0.00072 0.00095 0.05450 D4 -0.86355 -0.00042 0.00006 0.00076 0.00082 -0.86273 D5 1.30743 0.00021 0.00021 0.00064 0.00085 1.30828 D6 -3.07354 0.00023 0.00021 0.00069 0.00090 -3.07264 D7 -3.11930 0.00000 -0.00001 -0.00005 -0.00006 -3.11936 D8 0.02319 0.00000 -0.00002 -0.00006 -0.00008 0.02311 D9 0.00827 0.00000 0.00001 -0.00001 -0.00001 0.00826 D10 -3.13243 -0.00000 0.00000 -0.00002 -0.00002 -3.13245 D11 3.12404 -0.00000 0.00002 0.00002 0.00004 3.12407 D12 -0.03878 0.00000 0.00005 0.00013 0.00018 -0.03860 D13 -0.00317 -0.00000 -0.00000 -0.00001 -0.00002 -0.00319 D14 3.11719 0.00000 0.00003 0.00010 0.00012 3.11732 D15 -1.88496 0.00176 -0.00000 0.00000 0.00000 -1.88496 D16 0.24495 0.00090 -0.00015 0.00020 0.00005 0.24501 D17 2.28639 0.00089 -0.00011 0.00017 0.00005 2.28645 D18 2.23922 0.00082 -0.00015 0.00011 -0.00004 2.23918 D19 -1.91405 -0.00004 -0.00029 0.00030 0.00001 -1.91404 D20 0.12739 -0.00005 -0.00026 0.00027 0.00001 0.12740 D21 0.32044 0.00082 -0.00017 0.00014 -0.00003 0.32041 D22 2.45035 -0.00004 -0.00031 0.00033 0.00002 2.45037 D23 -1.79140 -0.00005 -0.00028 0.00030 0.00002 -1.79137 D24 3.11632 -0.00031 -0.00002 -0.00033 -0.00035 3.11596 D25 -1.07910 -0.00031 -0.00001 -0.00038 -0.00038 -1.07949 D26 1.02453 -0.00031 -0.00001 -0.00035 -0.00036 1.02417 D27 0.99134 0.00016 0.00011 -0.00039 -0.00028 0.99106 D28 3.07910 0.00015 0.00012 -0.00044 -0.00032 3.07879 D29 -1.10045 0.00016 0.00012 -0.00041 -0.00030 -1.10074 D30 -1.04416 0.00015 0.00010 -0.00039 -0.00029 -1.04445 D31 1.04360 0.00015 0.00011 -0.00043 -0.00032 1.04328 D32 -3.13595 0.00015 0.00010 -0.00041 -0.00030 -3.13625 D33 -0.00704 0.00000 -0.00001 0.00003 0.00002 -0.00703 D34 3.13704 -0.00000 -0.00001 -0.00003 -0.00005 3.13699 D35 3.13365 0.00000 -0.00000 0.00003 0.00003 3.13368 D36 -0.00545 -0.00000 -0.00001 -0.00003 -0.00003 -0.00549 D37 0.00059 -0.00000 0.00001 -0.00001 -0.00000 0.00059 D38 -3.13814 -0.00000 -0.00000 -0.00004 -0.00005 -3.13818 D39 3.13968 0.00000 0.00001 0.00005 0.00006 3.13975 D40 0.00096 0.00000 0.00000 0.00002 0.00002 0.00098 D41 0.00446 -0.00000 -0.00000 -0.00002 -0.00002 0.00444 D42 -3.13397 -0.00000 -0.00001 -0.00014 -0.00015 -3.13412 D43 -3.13999 0.00000 0.00001 0.00001 0.00002 -3.13997 D44 0.00476 -0.00000 -0.00000 -0.00011 -0.00011 0.00465 D45 -0.00315 0.00000 0.00000 0.00003 0.00003 -0.00312 D46 -3.12357 -0.00000 -0.00003 -0.00008 -0.00011 -3.12368 D47 3.13529 0.00000 0.00001 0.00015 0.00016 3.13546 D48 0.01487 0.00000 -0.00002 0.00004 0.00002 0.01489 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001833 0.001800 NO RMS Displacement 0.000600 0.001200 YES Predicted change in Energy=-2.885857D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214149 0.284169 -0.355081 2 6 0 0.633372 0.923813 0.934301 3 6 0 2.074910 0.651175 1.402651 4 6 0 2.105812 -0.290665 2.610760 5 1 0 3.135158 -0.493972 2.913632 6 1 0 1.587097 0.152191 3.464525 7 1 0 1.630722 -1.249356 2.386664 8 6 0 -0.977285 -0.441637 -0.406400 9 6 0 -1.381283 -1.069316 -1.580583 10 6 0 -0.599594 -0.971473 -2.724942 11 6 0 0.587743 -0.243362 -2.687615 12 6 0 0.991571 0.376750 -1.513912 13 1 0 1.908513 0.953845 -1.502686 14 1 0 1.198718 -0.157177 -3.578339 15 1 0 -0.912143 -1.456076 -3.642141 16 1 0 -2.307219 -1.631680 -1.599425 17 1 0 -1.595237 -0.515345 0.481739 18 1 0 2.650366 0.223008 0.580546 19 1 0 2.562631 1.587254 1.671905 20 35 0 0.325630 2.936563 0.785284 21 1 0 -0.074073 0.672317 1.718948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499132 0.000000 3 C 2.585874 1.540037 0.000000 4 C 3.564412 2.540384 1.532170 0.000000 5 H 4.452222 3.490960 2.172223 1.092071 0.000000 6 H 4.061009 2.811943 2.176757 1.092750 1.765645 7 H 3.446091 2.797629 2.185773 1.093168 1.763981 8 C 1.396045 2.501229 3.712518 4.316425 5.285597 9 C 2.424702 3.788936 4.879041 5.507584 6.397440 10 C 2.802687 4.301438 5.179091 6.020999 6.780111 11 C 2.420449 3.805608 4.443212 5.511764 6.158417 12 C 1.398515 2.534034 3.123343 4.324337 4.995625 13 H 2.153214 2.750598 2.925796 4.302112 4.806735 14 H 3.399052 4.674620 5.121660 6.256643 6.782988 15 H 3.886097 5.384822 6.230001 7.040242 7.764306 16 H 3.402377 4.647299 5.781604 6.244904 7.161113 17 H 2.147875 2.691224 3.959650 4.275626 5.318948 18 H 2.610420 2.164379 1.091024 2.163831 2.488448 19 H 3.364828 2.169390 1.089318 2.148653 2.490216 20 Br 2.889300 2.041587 2.943488 4.112957 4.918525 21 H 2.129631 1.086002 2.172238 2.544516 3.617550 6 7 8 9 10 6 H 0.000000 7 H 1.768621 0.000000 8 C 4.681105 3.905805 0.000000 9 C 5.979672 4.984339 1.391367 0.000000 10 C 6.659860 5.583909 2.408114 1.389305 0.000000 11 C 6.245318 5.277133 2.773548 2.405157 1.393309 12 C 5.018955 4.274017 2.402651 2.779566 2.411660 13 H 5.041740 4.478650 3.387778 3.862901 3.389890 14 H 7.060345 6.079535 3.857085 3.388131 2.150649 15 H 7.703079 6.546402 3.391659 2.149348 1.083412 16 H 6.632608 5.616268 2.146681 1.083498 2.149104 17 H 4.412467 3.817634 1.084476 2.146120 3.388533 18 H 3.074555 2.543539 3.817809 4.753396 4.786990 19 H 2.494906 3.070128 4.578946 5.761119 5.989909 20 Br 4.064770 4.667933 3.811815 4.955597 5.333898 21 H 2.465168 2.654241 2.563940 3.953352 4.767219 11 12 13 14 15 11 C 0.000000 12 C 1.387514 0.000000 13 H 2.140512 1.083488 0.000000 14 H 1.083562 2.142393 2.458966 0.000000 15 H 2.152082 3.393043 4.282649 2.479303 0.000000 16 H 3.390043 3.863046 4.946382 4.287407 2.479872 17 H 3.858002 3.386743 4.286341 4.941528 4.284621 18 H 3.892658 2.676190 2.329018 4.421329 5.774243 19 H 5.124134 3.752729 3.302591 5.698101 7.040951 20 Br 4.716106 3.504629 3.416358 5.419845 6.358417 21 H 4.549095 3.416773 3.793261 5.510835 5.828696 16 17 18 19 20 16 H 0.000000 17 H 2.466651 0.000000 18 H 5.724491 4.310461 0.000000 19 H 6.691680 4.808875 1.749266 0.000000 20 Br 5.786845 3.962012 3.579064 2.758787 0.000000 21 H 4.615945 2.292415 2.986705 2.791331 2.481592 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3103139 0.5907635 0.4849893 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 738.0511302929 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.15D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.000298 -0.000375 0.000083 Rot= 1.000000 -0.000054 -0.000004 -0.000098 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) = -2923.83196718 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000624763 -0.001590371 0.000991238 2 6 0.000929813 0.001751926 -0.001840490 3 6 -0.000398931 0.001303367 0.001994464 4 6 0.000094371 -0.001462995 -0.001140390 5 1 -0.000001004 -0.000000785 0.000000784 6 1 -0.000001502 0.000000044 -0.000001014 7 1 -0.000000239 0.000000206 0.000000097 8 6 0.000001412 0.000001676 0.000001885 9 6 -0.000000398 -0.000000060 -0.000000912 10 6 0.000001279 0.000000530 0.000000499 11 6 0.000000758 -0.000001167 -0.000001386 12 6 0.000000117 -0.000001138 -0.000001467 13 1 0.000000411 -0.000000180 -0.000000333 14 1 0.000001365 0.000000401 0.000000431 15 1 0.000000476 -0.000000060 0.000000155 16 1 -0.000000193 0.000000350 -0.000000045 17 1 -0.000001366 -0.000000397 -0.000001410 18 1 0.000001644 0.000000005 0.000000982 19 1 -0.000001340 -0.000000784 -0.000002340 20 35 0.000000179 -0.000000769 -0.000000601 21 1 -0.000002085 0.000000200 -0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.001994464 RMS 0.000570560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001759176 RMS 0.000289578 Search for a local minimum. Step number 4 out of a maximum of 115 on scan point 43 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.74D-08 DEPred=-2.89D-08 R= 9.48D-01 Trust test= 9.48D-01 RLast= 2.44D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00272 0.00284 0.01222 0.01652 0.02036 Eigenvalues --- 0.02059 0.02184 0.02244 0.02307 0.02561 Eigenvalues --- 0.02714 0.02858 0.03379 0.04277 0.05164 Eigenvalues --- 0.05398 0.05534 0.07649 0.10143 0.10941 Eigenvalues --- 0.11842 0.12588 0.13980 0.14427 0.15194 Eigenvalues --- 0.15389 0.15862 0.15903 0.16156 0.17037 Eigenvalues --- 0.20713 0.21078 0.21774 0.22023 0.22345 Eigenvalues --- 0.22829 0.27227 0.29635 0.31527 0.32861 Eigenvalues --- 0.33768 0.34557 0.34732 0.34867 0.35226 Eigenvalues --- 0.35275 0.35441 0.35576 0.35586 0.35651 Eigenvalues --- 0.35958 0.42497 0.42645 0.46049 0.47294 Eigenvalues --- 0.483081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-9.13044534D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.89269 0.10446 0.00285 Iteration 1 RMS(Cart)= 0.00004800 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83295 0.00000 0.00000 0.00000 0.00000 2.83295 R2 2.63814 -0.00000 0.00000 -0.00000 -0.00000 2.63814 R3 2.64281 0.00000 0.00000 0.00000 0.00000 2.64281 R4 2.91025 0.00000 0.00001 -0.00000 0.00001 2.91026 R5 3.85804 -0.00000 -0.00001 0.00000 -0.00001 3.85803 R6 2.05225 0.00000 0.00000 0.00000 0.00000 2.05225 R7 2.89538 0.00000 -0.00001 0.00001 0.00000 2.89539 R8 2.06174 0.00000 0.00000 -0.00000 0.00000 2.06174 R9 2.05851 -0.00000 -0.00000 -0.00000 -0.00000 2.05851 R10 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R11 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R12 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R13 2.62930 0.00000 -0.00000 0.00000 0.00000 2.62930 R14 2.04936 -0.00000 -0.00000 -0.00000 -0.00000 2.04936 R15 2.62541 0.00000 -0.00000 0.00000 -0.00000 2.62540 R16 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R17 2.63297 -0.00000 0.00000 -0.00000 0.00000 2.63297 R18 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R19 2.62202 -0.00000 0.00000 -0.00000 -0.00000 2.62202 R20 2.04764 0.00000 0.00000 0.00000 0.00000 2.04764 R21 2.04750 0.00000 -0.00000 0.00000 0.00000 2.04750 A1 2.08530 -0.00000 -0.00000 -0.00000 -0.00000 2.08530 A2 2.12820 0.00000 0.00000 0.00000 0.00000 2.12820 A3 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A4 2.03509 0.00000 -0.00001 0.00002 0.00000 2.03509 A5 1.89201 0.00065 0.00001 -0.00001 -0.00000 1.89201 A6 1.91819 -0.00064 -0.00001 -0.00001 -0.00001 1.91817 A7 1.91540 0.00006 0.00001 -0.00001 0.00000 1.91540 A8 1.92734 -0.00005 0.00001 -0.00000 0.00000 1.92734 A9 1.75468 -0.00000 -0.00000 0.00001 0.00000 1.75468 A10 1.94711 0.00001 -0.00001 0.00000 -0.00001 1.94711 A11 1.91137 0.00002 0.00001 0.00000 0.00001 1.91139 A12 1.91999 -0.00002 0.00000 -0.00002 -0.00002 1.91997 A13 1.92012 -0.00070 -0.00002 0.00002 0.00000 1.92012 A14 1.90108 0.00070 0.00002 -0.00000 0.00002 1.90109 A15 1.86224 -0.00000 -0.00000 -0.00001 -0.00001 1.86223 A16 1.93064 0.00000 0.00001 -0.00000 0.00001 1.93065 A17 1.93623 -0.00000 0.00000 -0.00001 -0.00001 1.93623 A18 1.94839 -0.00000 -0.00001 0.00000 -0.00001 1.94838 A19 1.88198 0.00000 -0.00000 0.00001 0.00001 1.88199 A20 1.87887 -0.00000 -0.00000 -0.00000 -0.00000 1.87887 A21 1.88523 0.00000 0.00000 -0.00000 0.00000 1.88523 A22 2.10990 -0.00000 0.00000 -0.00000 -0.00000 2.10990 A23 2.08464 0.00000 -0.00001 0.00002 0.00001 2.08466 A24 2.08864 -0.00000 0.00001 -0.00002 -0.00001 2.08863 A25 2.09437 0.00000 -0.00000 0.00000 0.00000 2.09437 A26 2.09089 -0.00000 -0.00000 -0.00000 -0.00000 2.09088 A27 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A28 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A29 2.09845 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A30 2.09701 -0.00000 -0.00000 0.00000 -0.00000 2.09701 A31 2.09929 -0.00000 0.00000 -0.00000 -0.00000 2.09929 A32 2.09445 0.00000 -0.00000 0.00001 0.00001 2.09446 A33 2.08944 -0.00000 0.00000 -0.00001 -0.00000 2.08944 A34 2.10546 0.00000 -0.00000 0.00001 0.00000 2.10547 A35 2.09107 0.00000 0.00001 -0.00001 0.00000 2.09107 A36 2.08646 -0.00000 -0.00001 0.00000 -0.00000 2.08646 D1 2.26440 -0.00042 -0.00008 0.00002 -0.00006 2.26434 D2 -1.84776 0.00020 -0.00007 0.00002 -0.00006 -1.84782 D3 0.05450 0.00022 -0.00008 0.00002 -0.00006 0.05444 D4 -0.86273 -0.00042 -0.00008 0.00003 -0.00005 -0.86278 D5 1.30828 0.00020 -0.00007 0.00002 -0.00005 1.30824 D6 -3.07264 0.00022 -0.00007 0.00002 -0.00005 -3.07269 D7 -3.11936 0.00000 0.00000 0.00001 0.00001 -3.11935 D8 0.02311 0.00000 0.00001 0.00001 0.00001 0.02313 D9 0.00826 0.00000 0.00000 0.00000 0.00000 0.00827 D10 -3.13245 0.00000 0.00000 -0.00000 0.00000 -3.13245 D11 3.12407 -0.00000 -0.00000 -0.00001 -0.00001 3.12406 D12 -0.03860 -0.00000 -0.00001 -0.00000 -0.00002 -0.03862 D13 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D14 3.11732 -0.00000 -0.00001 0.00000 -0.00001 3.11731 D15 -1.88496 0.00176 -0.00000 0.00000 0.00000 -1.88496 D16 0.24501 0.00089 -0.00002 0.00003 0.00001 0.24501 D17 2.28645 0.00089 -0.00002 0.00001 -0.00001 2.28644 D18 2.23918 0.00083 -0.00001 0.00001 -0.00000 2.23918 D19 -1.91404 -0.00004 -0.00004 0.00004 0.00000 -1.91404 D20 0.12740 -0.00005 -0.00003 0.00002 -0.00001 0.12739 D21 0.32041 0.00082 -0.00002 0.00001 -0.00001 0.32040 D22 2.45037 -0.00004 -0.00004 0.00004 -0.00000 2.45037 D23 -1.79137 -0.00005 -0.00003 0.00002 -0.00002 -1.79139 D24 3.11596 -0.00030 0.00004 0.00005 0.00009 3.11605 D25 -1.07949 -0.00030 0.00004 0.00006 0.00010 -1.07939 D26 1.02417 -0.00030 0.00004 0.00005 0.00009 1.02426 D27 0.99106 0.00015 0.00004 0.00003 0.00008 0.99113 D28 3.07879 0.00015 0.00005 0.00004 0.00009 3.07888 D29 -1.10074 0.00015 0.00005 0.00003 0.00008 -1.10066 D30 -1.04445 0.00015 0.00004 0.00003 0.00008 -1.04438 D31 1.04328 0.00015 0.00005 0.00004 0.00009 1.04337 D32 -3.13625 0.00015 0.00004 0.00004 0.00008 -3.13617 D33 -0.00703 -0.00000 -0.00000 0.00000 -0.00000 -0.00703 D34 3.13699 -0.00000 0.00000 -0.00001 -0.00000 3.13698 D35 3.13368 -0.00000 -0.00000 0.00000 -0.00000 3.13368 D36 -0.00549 -0.00000 0.00000 -0.00001 -0.00000 -0.00549 D37 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D38 -3.13818 0.00000 0.00000 -0.00000 0.00000 -3.13818 D39 3.13975 -0.00000 -0.00001 0.00001 0.00000 3.13975 D40 0.00098 0.00000 -0.00000 0.00001 0.00000 0.00098 D41 0.00444 0.00000 0.00000 0.00000 0.00000 0.00444 D42 -3.13412 0.00000 0.00001 -0.00000 0.00001 -3.13411 D43 -3.13997 -0.00000 -0.00000 0.00000 -0.00000 -3.13997 D44 0.00465 0.00000 0.00001 -0.00000 0.00001 0.00465 D45 -0.00312 -0.00000 -0.00000 0.00000 -0.00000 -0.00312 D46 -3.12368 0.00000 0.00001 -0.00000 0.00000 -3.12368 D47 3.13546 -0.00000 -0.00002 0.00001 -0.00001 3.13545 D48 0.01489 -0.00000 -0.00000 -0.00000 -0.00000 0.01489 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000217 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-4.526110D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4991 -DE/DX = 0.0 ! ! R2 R(1,8) 1.396 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3985 -DE/DX = 0.0 ! ! R4 R(2,3) 1.54 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0416 -DE/DX = 0.0 ! ! R6 R(2,21) 1.086 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5322 -DE/DX = 0.0 ! ! R8 R(3,18) 1.091 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0893 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0921 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0932 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3914 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3933 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3875 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0835 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.479 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.9367 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.5793 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.6019 -DE/DX = 0.0 ! ! A5 A(1,2,20) 108.4042 -DE/DX = 0.0006 ! ! A6 A(1,2,21) 109.904 -DE/DX = -0.0006 ! ! A7 A(3,2,20) 109.7445 -DE/DX = 0.0001 ! ! A8 A(3,2,21) 110.4282 -DE/DX = -0.0001 ! ! A9 A(20,2,21) 100.5359 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.5613 -DE/DX = 0.0 ! ! A11 A(2,3,18) 109.5136 -DE/DX = 0.0 ! ! A12 A(2,3,19) 110.0071 -DE/DX = 0.0 ! ! A13 A(4,3,18) 110.015 -DE/DX = -0.0007 ! ! A14 A(4,3,19) 108.9237 -DE/DX = 0.0007 ! ! A15 A(18,3,19) 106.6986 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.6176 -DE/DX = 0.0 ! ! A17 A(3,4,6) 110.9378 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.6346 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.8296 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.6514 -DE/DX = 0.0 ! ! A21 A(6,4,7) 108.0158 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.8883 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.4414 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.6703 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.9985 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7989 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.2025 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.6175 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2323 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.15 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.2805 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.003 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.7163 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6341 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.8095 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.5455 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 129.7408 -DE/DX = -0.0004 ! ! D2 D(8,1,2,20) -105.869 -DE/DX = 0.0002 ! ! D3 D(8,1,2,21) 3.1224 -DE/DX = 0.0002 ! ! D4 D(12,1,2,3) -49.4309 -DE/DX = -0.0004 ! ! D5 D(12,1,2,20) 74.9592 -DE/DX = 0.0002 ! ! D6 D(12,1,2,21) -176.0494 -DE/DX = 0.0002 ! ! D7 D(2,1,8,9) -178.7261 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.3243 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.4735 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.4761 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 178.9961 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -2.2119 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.1828 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 178.6092 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -108.0 -DE/DX = 0.0018 ! ! D16 D(1,2,3,18) 14.0378 -DE/DX = 0.0009 ! ! D17 D(1,2,3,19) 131.0037 -DE/DX = 0.0009 ! ! D18 D(20,2,3,4) 128.2957 -DE/DX = 0.0008 ! ! D19 D(20,2,3,18) -109.6665 -DE/DX = 0.0 ! ! D20 D(20,2,3,19) 7.2994 -DE/DX = 0.0 ! ! D21 D(21,2,3,4) 18.3582 -DE/DX = 0.0008 ! ! D22 D(21,2,3,18) 140.396 -DE/DX = 0.0 ! ! D23 D(21,2,3,19) -102.6381 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) 178.5316 -DE/DX = -0.0003 ! ! D25 D(2,3,4,6) -61.8502 -DE/DX = -0.0003 ! ! D26 D(2,3,4,7) 58.6804 -DE/DX = -0.0003 ! ! D27 D(18,3,4,5) 56.7833 -DE/DX = 0.0002 ! ! D28 D(18,3,4,6) 176.4015 -DE/DX = 0.0002 ! ! D29 D(18,3,4,7) -63.0679 -DE/DX = 0.0002 ! ! D30 D(19,3,4,5) -59.8426 -DE/DX = 0.0001 ! ! D31 D(19,3,4,6) 59.7756 -DE/DX = 0.0001 ! ! D32 D(19,3,4,7) -179.6938 -DE/DX = 0.0001 ! ! D33 D(1,8,9,10) -0.4026 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.7362 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.5469 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.3144 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 0.0335 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.8047 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.8942 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) 0.056 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.2545 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.5721 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) -179.9072 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.2662 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) -0.1786 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.9738 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.6485 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.8533 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01791798 RMS(Int)= 0.00823086 Iteration 2 RMS(Cart)= 0.00020966 RMS(Int)= 0.00822987 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00822987 Iteration 1 RMS(Cart)= 0.01165666 RMS(Int)= 0.00533731 Iteration 2 RMS(Cart)= 0.00757671 RMS(Int)= 0.00591409 Iteration 3 RMS(Cart)= 0.00492077 RMS(Int)= 0.00679174 Iteration 4 RMS(Cart)= 0.00319429 RMS(Int)= 0.00750207 Iteration 5 RMS(Cart)= 0.00207295 RMS(Int)= 0.00800594 Iteration 6 RMS(Cart)= 0.00134500 RMS(Int)= 0.00834747 Iteration 7 RMS(Cart)= 0.00087258 RMS(Int)= 0.00857440 Iteration 8 RMS(Cart)= 0.00056605 RMS(Int)= 0.00872367 Iteration 9 RMS(Cart)= 0.00036718 RMS(Int)= 0.00882133 Iteration 10 RMS(Cart)= 0.00023818 RMS(Int)= 0.00888501 Iteration 11 RMS(Cart)= 0.00015449 RMS(Int)= 0.00892645 Iteration 12 RMS(Cart)= 0.00010021 RMS(Int)= 0.00895338 Iteration 13 RMS(Cart)= 0.00006500 RMS(Int)= 0.00897088 Iteration 14 RMS(Cart)= 0.00004216 RMS(Int)= 0.00898224 Iteration 15 RMS(Cart)= 0.00002735 RMS(Int)= 0.00898961 Iteration 16 RMS(Cart)= 0.00001774 RMS(Int)= 0.00899439 Iteration 17 RMS(Cart)= 0.00001151 RMS(Int)= 0.00899750 Iteration 18 RMS(Cart)= 0.00000746 RMS(Int)= 0.00899951 Iteration 19 RMS(Cart)= 0.00000484 RMS(Int)= 0.00900082 Iteration 20 RMS(Cart)= 0.00000314 RMS(Int)= 0.00900166 Iteration 21 RMS(Cart)= 0.00000204 RMS(Int)= 0.00900221 Iteration 22 RMS(Cart)= 0.00000132 RMS(Int)= 0.00900257 Iteration 23 RMS(Cart)= 0.00000086 RMS(Int)= 0.00900280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221947 0.309286 -0.351684 2 6 0 0.638120 0.977867 0.923971 3 6 0 2.069765 0.694179 1.415613 4 6 0 2.080735 -0.329492 2.556041 5 1 0 3.104843 -0.552157 2.863089 6 1 0 1.545374 0.052444 3.428970 7 1 0 1.612109 -1.271075 2.257113 8 6 0 -0.966041 -0.423078 -0.387652 9 6 0 -1.367042 -1.077216 -1.548379 10 6 0 -0.585801 -0.999751 -2.694619 11 6 0 0.598079 -0.265393 -2.672691 12 6 0 0.998945 0.381166 -1.512286 13 1 0 1.913146 0.962715 -1.513260 14 1 0 1.208656 -0.195047 -3.565091 15 1 0 -0.896039 -1.505009 -3.601424 16 1 0 -2.290309 -1.644236 -1.555327 17 1 0 -1.583665 -0.481031 0.501894 18 1 0 2.662696 0.283150 0.597152 19 1 0 2.550880 1.624761 1.714344 20 35 0 0.325772 2.992467 0.814328 21 1 0 -0.082611 0.706477 1.689726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499166 0.000000 3 C 2.585714 1.540064 0.000000 4 C 3.509700 2.540467 1.532514 0.000000 5 H 4.403174 3.490827 2.172540 1.092088 0.000000 6 H 4.013823 2.820379 2.177249 1.092927 1.765702 7 H 3.352001 2.789921 2.186275 1.093411 1.764173 8 C 1.396053 2.501267 3.703532 4.237562 5.211149 9 C 2.424737 3.789004 4.871830 5.412256 6.303530 10 C 2.802744 4.301528 5.178362 5.926979 6.686502 11 C 2.420496 3.805690 4.449817 5.435256 6.083663 12 C 1.398531 2.534086 3.133245 4.269260 4.944674 13 H 2.153226 2.750639 2.945325 4.272832 4.781988 14 H 3.399107 4.674710 5.132216 6.184404 6.711524 15 H 3.886176 5.384934 6.229212 6.939553 7.661913 16 H 3.402416 4.647370 5.771042 6.143120 7.058520 17 H 2.147890 2.691256 3.945067 4.203606 5.249991 18 H 2.618823 2.165260 1.091050 2.133367 2.455138 19 H 3.379774 2.168365 1.089354 2.179126 2.522987 20 Br 2.927426 2.041616 2.947063 4.141119 4.948233 21 H 2.101874 1.086042 2.169795 2.550254 3.622265 6 7 8 9 10 6 H 0.000000 7 H 1.769013 0.000000 8 C 4.593466 3.789556 0.000000 9 C 5.876419 4.836806 1.391397 0.000000 10 C 6.568665 5.424396 2.408159 1.389318 0.000000 11 C 6.182932 5.132506 2.773579 2.405168 1.393318 12 C 4.982233 4.161038 2.402661 2.779582 2.411693 13 H 5.038798 4.392739 3.387792 3.862924 3.389928 14 H 7.006534 5.934531 3.857127 3.388152 2.150662 15 H 7.603459 6.377146 3.391726 2.149383 1.083434 16 H 6.514170 5.468346 2.146714 1.083505 2.149115 17 H 4.317783 3.730675 1.084486 2.146155 3.388583 18 H 3.053002 2.504959 3.825746 4.763685 4.799409 19 H 2.534396 3.092209 4.580476 5.770281 6.013799 20 Br 4.119164 4.681248 3.844409 5.001032 5.392724 21 H 2.470438 2.665468 2.524251 3.913649 4.731479 11 12 13 14 15 11 C 0.000000 12 C 1.387542 0.000000 13 H 2.140544 1.083495 0.000000 14 H 1.083573 2.142431 2.459009 0.000000 15 H 2.152111 3.393099 4.282710 2.479327 0.000000 16 H 3.390059 3.863069 4.946413 4.287431 2.479897 17 H 3.858043 3.386765 4.286366 4.941580 4.284692 18 H 3.905819 2.688383 2.340401 4.434769 5.787068 19 H 5.160638 3.790272 3.355955 5.743317 7.066406 20 Br 4.779865 3.561627 3.472365 5.488082 6.420201 21 H 4.520902 3.395361 3.782569 5.485729 5.792116 16 17 18 19 20 16 H 0.000000 17 H 2.466689 0.000000 18 H 5.734131 4.315626 0.000000 19 H 6.694341 4.795711 1.749439 0.000000 20 Br 5.827363 3.976022 3.584519 2.762562 0.000000 21 H 4.574949 2.252617 2.984902 2.789108 2.481702 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3142241 0.5831325 0.4802585 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 736.1752118149 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.19D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.004711 0.039943 0.025856 Rot= 1.000000 0.000588 -0.000254 -0.000261 Ang= 0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83190075 A.U. after 11 cycles NFock= 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000940507 0.001860385 -0.001342952 2 6 -0.001882438 -0.002533988 0.001640807 3 6 0.000098173 -0.002612473 -0.002569511 4 6 -0.000479099 0.002056734 0.001785370 5 1 0.000017616 0.000055133 -0.000057617 6 1 0.000019372 -0.000491535 0.000401200 7 1 0.000048061 0.000611005 -0.000471966 8 6 -0.000081659 0.000088770 -0.000105457 9 6 0.000033438 -0.000070004 0.000173867 10 6 0.000139417 0.000089793 0.000014985 11 6 0.000099313 -0.000094565 -0.000203021 12 6 -0.000300959 0.000128673 -0.000215704 13 1 0.000034965 0.000010544 0.000089260 14 1 -0.000017935 -0.000024906 -0.000027059 15 1 -0.000003283 0.000011952 0.000011095 16 1 0.000014387 -0.000000419 0.000014577 17 1 -0.000051939 0.000026150 -0.000007511 18 1 -0.000033065 0.002623903 -0.002244707 19 1 0.000103746 -0.001496986 0.002849404 20 35 0.000375310 -0.002233162 -0.002021596 21 1 0.000926071 0.001994996 0.002286534 ------------------------------------------------------------------- Cartesian Forces: Max 0.002849404 RMS 0.001146373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002702376 RMS 0.000793240 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 44 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00272 0.00284 0.01220 0.01652 0.02036 Eigenvalues --- 0.02060 0.02184 0.02244 0.02307 0.02562 Eigenvalues --- 0.02714 0.02858 0.03376 0.04300 0.05144 Eigenvalues --- 0.05394 0.05524 0.07648 0.10096 0.10941 Eigenvalues --- 0.11868 0.12589 0.13988 0.14413 0.15190 Eigenvalues --- 0.15392 0.15863 0.15907 0.16170 0.17039 Eigenvalues --- 0.20654 0.21068 0.21821 0.22029 0.22325 Eigenvalues --- 0.22831 0.27231 0.29620 0.31530 0.32882 Eigenvalues --- 0.33769 0.34557 0.34733 0.34872 0.35239 Eigenvalues --- 0.35276 0.35443 0.35576 0.35586 0.35651 Eigenvalues --- 0.35964 0.42497 0.42651 0.46049 0.47296 Eigenvalues --- 0.483071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.34004410D-03 EMin= 2.72196034D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02754576 RMS(Int)= 0.00073411 Iteration 2 RMS(Cart)= 0.00079740 RMS(Int)= 0.00017604 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00017604 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83301 0.00023 0.00000 0.00049 0.00049 2.83351 R2 2.63816 -0.00003 0.00000 0.00007 0.00007 2.63823 R3 2.64284 0.00013 0.00000 -0.00010 -0.00010 2.64274 R4 2.91030 -0.00044 0.00000 -0.00341 -0.00341 2.90689 R5 3.85810 -0.00215 0.00000 0.00002 0.00002 3.85812 R6 2.05232 0.00050 0.00000 0.00011 0.00011 2.05243 R7 2.89603 -0.00026 0.00000 0.00067 0.00067 2.89670 R8 2.06179 0.00068 0.00000 -0.00037 -0.00037 2.06142 R9 2.05858 -0.00045 0.00000 -0.00018 -0.00018 2.05840 R10 2.06375 -0.00001 0.00000 -0.00020 -0.00020 2.06355 R11 2.06533 0.00014 0.00000 -0.00048 -0.00048 2.06485 R12 2.06625 -0.00042 0.00000 -0.00054 -0.00054 2.06571 R13 2.62936 -0.00010 0.00000 -0.00001 -0.00001 2.62935 R14 2.04938 0.00002 0.00000 -0.00002 -0.00002 2.04936 R15 2.62543 0.00012 0.00000 -0.00001 -0.00001 2.62542 R16 2.04753 -0.00001 0.00000 -0.00000 -0.00000 2.04753 R17 2.63299 -0.00009 0.00000 -0.00013 -0.00013 2.63286 R18 2.04739 -0.00001 0.00000 -0.00004 -0.00004 2.04735 R19 2.62207 0.00007 0.00000 0.00000 0.00000 2.62207 R20 2.04766 0.00001 0.00000 -0.00003 -0.00003 2.04763 R21 2.04751 0.00003 0.00000 -0.00010 -0.00010 2.04741 A1 2.08530 -0.00000 0.00000 -0.00042 -0.00042 2.08489 A2 2.12821 0.00006 0.00000 0.00072 0.00072 2.12893 A3 2.06958 -0.00006 0.00000 -0.00030 -0.00030 2.06929 A4 2.03482 -0.00000 0.00000 -0.00047 -0.00098 2.03384 A5 1.93040 -0.00270 0.00000 -0.04034 -0.04043 1.88996 A6 1.88000 0.00245 0.00000 0.03964 0.03961 1.91961 A7 1.91892 0.00141 0.00000 -0.00394 -0.00448 1.91443 A8 1.92388 -0.00139 0.00000 0.00365 0.00323 1.92711 A9 1.75475 0.00028 0.00000 0.00319 0.00366 1.75841 A10 1.94685 -0.00035 0.00000 -0.00272 -0.00321 1.94365 A11 1.91252 -0.00147 0.00000 0.00283 0.00242 1.91494 A12 1.91851 0.00167 0.00000 -0.00035 -0.00097 1.91754 A13 1.87832 0.00253 0.00000 0.04391 0.04400 1.92233 A14 1.94269 -0.00225 0.00000 -0.04297 -0.04296 1.89974 A15 1.86243 -0.00012 0.00000 0.00094 0.00147 1.86391 A16 1.93064 -0.00010 0.00000 -0.00098 -0.00098 1.92966 A17 1.93631 0.00112 0.00000 -0.00083 -0.00083 1.93548 A18 1.94841 -0.00113 0.00000 0.00141 0.00141 1.94982 A19 1.88183 -0.00030 0.00000 0.00068 0.00068 1.88251 A20 1.87884 0.00042 0.00000 -0.00003 -0.00003 1.87881 A21 1.88531 -0.00000 0.00000 -0.00023 -0.00023 1.88508 A22 2.10990 -0.00003 0.00000 0.00017 0.00017 2.11007 A23 2.08464 0.00004 0.00000 0.00047 0.00047 2.08511 A24 2.08864 -0.00001 0.00000 -0.00064 -0.00064 2.08800 A25 2.09438 0.00005 0.00000 0.00000 0.00000 2.09438 A26 2.09089 -0.00004 0.00000 -0.00001 -0.00001 2.09088 A27 2.09792 -0.00001 0.00000 0.00001 0.00001 2.09792 A28 2.08771 0.00008 0.00000 -0.00011 -0.00011 2.08759 A29 2.09846 -0.00004 0.00000 -0.00010 -0.00010 2.09836 A30 2.09702 -0.00003 0.00000 0.00021 0.00021 2.09723 A31 2.09929 -0.00017 0.00000 0.00005 0.00005 2.09934 A32 2.09444 0.00004 0.00000 0.00031 0.00031 2.09475 A33 2.08945 0.00012 0.00000 -0.00036 -0.00036 2.08909 A34 2.10548 0.00013 0.00000 0.00018 0.00018 2.10566 A35 2.09106 -0.00015 0.00000 -0.00003 -0.00003 2.09102 A36 2.08646 0.00002 0.00000 -0.00017 -0.00017 2.08630 D1 2.23912 0.00018 0.00000 0.01819 0.01815 2.25727 D2 -1.83515 -0.00029 0.00000 -0.02409 -0.02368 -1.85883 D3 0.06691 0.00002 0.00000 -0.01910 -0.01948 0.04744 D4 -0.88801 0.00016 0.00000 0.01788 0.01784 -0.87016 D5 1.32091 -0.00031 0.00000 -0.02440 -0.02399 1.29692 D6 -3.06021 0.00000 0.00000 -0.01941 -0.01979 -3.08000 D7 -3.11935 0.00008 0.00000 -0.00026 -0.00026 -3.11961 D8 0.02313 0.00003 0.00000 -0.00029 -0.00029 0.02283 D9 0.00827 0.00010 0.00000 0.00004 0.00004 0.00831 D10 -3.13245 0.00005 0.00000 0.00001 0.00001 -3.13243 D11 3.12406 -0.00006 0.00000 0.00028 0.00028 3.12434 D12 -0.03862 0.00001 0.00000 -0.00083 -0.00083 -0.03945 D13 -0.00319 -0.00008 0.00000 -0.00003 -0.00003 -0.00322 D14 3.11731 -0.00001 0.00000 -0.00113 -0.00113 3.11618 D15 -1.78024 -0.00220 0.00000 0.00000 0.00000 -1.78024 D16 0.29790 -0.00022 0.00000 0.05477 0.05476 0.35265 D17 2.33938 -0.00026 0.00000 0.05736 0.05740 2.39678 D18 2.28835 0.00030 0.00000 0.06008 0.06009 2.34844 D19 -1.91670 0.00228 0.00000 0.11486 0.11485 -1.80186 D20 0.12478 0.00224 0.00000 0.11745 0.11749 0.24227 D21 0.36944 -0.00005 0.00000 0.05647 0.05644 0.42588 D22 2.44758 0.00193 0.00000 0.11124 0.11119 2.55876 D23 -1.79413 0.00189 0.00000 0.11383 0.11384 -1.68029 D24 3.09817 -0.00041 0.00000 0.01624 0.01618 3.11436 D25 -1.09742 -0.00012 0.00000 0.01592 0.01586 -1.08157 D26 1.00640 -0.00012 0.00000 0.01601 0.01595 1.02235 D27 0.99982 -0.00002 0.00000 -0.01381 -0.01408 0.98574 D28 3.08740 0.00027 0.00000 -0.01413 -0.01440 3.07300 D29 -1.09196 0.00027 0.00000 -0.01404 -0.01431 -1.10627 D30 -1.03516 -0.00014 0.00000 -0.01742 -0.01709 -1.05224 D31 1.05243 0.00016 0.00000 -0.01774 -0.01741 1.03502 D32 -3.12693 0.00015 0.00000 -0.01765 -0.01732 3.13893 D33 -0.00703 -0.00006 0.00000 0.00006 0.00006 -0.00697 D34 3.13698 -0.00004 0.00000 -0.00002 -0.00002 3.13696 D35 3.13368 -0.00001 0.00000 0.00009 0.00009 3.13378 D36 -0.00549 0.00000 0.00000 0.00001 0.00001 -0.00548 D37 0.00058 0.00000 0.00000 -0.00018 -0.00018 0.00040 D38 -3.13818 0.00001 0.00000 0.00011 0.00011 -3.13807 D39 3.13975 -0.00001 0.00000 -0.00010 -0.00010 3.13965 D40 0.00098 -0.00000 0.00000 0.00020 0.00020 0.00118 D41 0.00444 0.00001 0.00000 0.00020 0.00020 0.00464 D42 -3.13411 0.00001 0.00000 0.00020 0.00020 -3.13392 D43 -3.13997 0.00000 0.00000 -0.00010 -0.00010 -3.14007 D44 0.00465 -0.00001 0.00000 -0.00010 -0.00010 0.00455 D45 -0.00312 0.00003 0.00000 -0.00009 -0.00009 -0.00321 D46 -3.12368 -0.00004 0.00000 0.00101 0.00101 -3.12267 D47 3.13545 0.00004 0.00000 -0.00009 -0.00009 3.13536 D48 0.01489 -0.00003 0.00000 0.00101 0.00101 0.01590 Item Value Threshold Converged? Maximum Force 0.002222 0.000450 NO RMS Force 0.000709 0.000300 NO Maximum Displacement 0.151256 0.001800 NO RMS Displacement 0.027467 0.001200 NO Predicted change in Energy=-7.217207D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217914 0.302528 -0.345158 2 6 0 0.632507 0.966289 0.933831 3 6 0 2.067590 0.693368 1.415799 4 6 0 2.089347 -0.339312 2.548397 5 1 0 3.115343 -0.543550 2.861525 6 1 0 1.539578 0.025769 3.419261 7 1 0 1.642060 -1.287749 2.239642 8 6 0 -0.973768 -0.423571 -0.386881 9 6 0 -1.374321 -1.073116 -1.550330 10 6 0 -0.588831 -0.997389 -2.693772 11 6 0 0.598655 -0.269199 -2.666226 12 6 0 0.998980 0.372731 -1.503068 13 1 0 1.915649 0.950278 -1.500158 14 1 0 1.212793 -0.199809 -3.556235 15 1 0 -0.898830 -1.499017 -3.602646 16 1 0 -2.300516 -1.635271 -1.561551 17 1 0 -1.595089 -0.480582 0.500137 18 1 0 2.676949 0.347011 0.579927 19 1 0 2.519999 1.617443 1.773430 20 35 0 0.344735 2.977659 0.734287 21 1 0 -0.081183 0.736514 1.719617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499426 0.000000 3 C 2.583607 1.538259 0.000000 4 C 3.505264 2.536493 1.532867 0.000000 5 H 4.403834 3.487132 2.172067 1.091985 0.000000 6 H 3.999280 2.807974 2.176774 1.092673 1.765850 7 H 3.352366 2.793747 2.187377 1.093127 1.763841 8 C 1.396090 2.501222 3.707704 4.243304 5.223731 9 C 2.424881 3.789141 4.874950 5.416182 6.316802 10 C 2.802965 4.302000 5.177239 5.923347 6.692399 11 C 2.420577 3.806309 4.443786 5.423963 6.079887 12 C 1.398480 2.534776 3.124823 4.255616 4.936419 13 H 2.153116 2.751548 2.931193 4.252530 4.763934 14 H 3.398991 4.675170 5.123433 6.168820 6.702649 15 H 3.886375 5.385384 6.228241 6.936098 7.668899 16 H 3.402523 4.647329 5.776463 6.151591 7.077216 17 H 2.148200 2.691414 3.953709 4.217866 5.269563 18 H 2.627663 2.165294 1.090855 2.165916 2.488168 19 H 3.393672 2.165999 1.089260 2.148237 2.491641 20 Br 2.887492 2.041627 2.941203 4.163768 4.959871 21 H 2.130986 1.086098 2.170574 2.560366 3.627712 6 7 8 9 10 6 H 0.000000 7 H 1.768427 0.000000 8 C 4.583179 3.806308 0.000000 9 C 5.864742 4.848557 1.391390 0.000000 10 C 6.553332 5.422154 2.408151 1.389312 0.000000 11 C 6.164860 5.117976 2.773403 2.405024 1.393249 12 C 4.964066 4.144710 2.402438 2.779436 2.411670 13 H 5.019645 4.366889 3.387563 3.862712 3.389770 14 H 6.986789 5.912704 3.856932 3.388138 2.150773 15 H 7.588016 6.374408 3.391659 2.149299 1.083412 16 H 6.504911 5.487599 2.146701 1.083504 2.149112 17 H 4.313215 3.762517 1.084477 2.145752 3.388318 18 H 3.075489 2.549136 3.854381 4.792447 4.815583 19 H 2.490664 3.070548 4.586839 5.783789 6.038052 20 Br 4.165380 4.705619 3.816259 4.958166 5.331430 21 H 2.453735 2.708806 2.565120 3.954684 4.768871 11 12 13 14 15 11 C 0.000000 12 C 1.387542 0.000000 13 H 2.140400 1.083444 0.000000 14 H 1.083557 2.142199 2.458487 0.000000 15 H 2.152161 3.393134 4.282615 2.479727 0.000000 16 H 3.389934 3.862922 4.946198 4.287500 2.479790 17 H 3.857856 3.386763 4.286470 4.941375 4.284252 18 H 3.903400 2.674903 2.295705 4.421606 5.804131 19 H 5.192449 3.820765 3.395104 5.780703 7.092455 20 Br 4.708508 3.495632 3.401587 5.409104 6.355791 21 H 4.550743 3.418302 3.794732 5.512322 5.830321 16 17 18 19 20 16 H 0.000000 17 H 2.466067 0.000000 18 H 5.769794 4.352194 0.000000 19 H 6.703701 4.791339 1.750166 0.000000 20 Br 5.792007 3.972049 3.518999 2.767992 0.000000 21 H 4.617019 2.293549 3.009635 2.746830 2.484957 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3009635 0.5949649 0.4861719 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 738.3978207697 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.20D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.003823 -0.007608 -0.029910 Rot= 0.999976 0.005663 0.001085 0.003845 Ang= 0.79 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83261611 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000796261 -0.002034837 0.001297496 2 6 0.001355510 0.001981604 -0.002338318 3 6 -0.000986576 0.001235252 0.002518238 4 6 0.000194902 -0.001699602 -0.001694600 5 1 0.000025783 -0.000006158 0.000037803 6 1 0.000027401 -0.000002690 0.000043223 7 1 -0.000009227 0.000004726 -0.000028062 8 6 -0.000039533 -0.000073315 -0.000053197 9 6 0.000018003 0.000000709 -0.000007623 10 6 -0.000036389 -0.000008440 0.000010769 11 6 0.000043870 0.000010840 0.000043135 12 6 0.000024598 0.000020410 0.000039022 13 1 -0.000014545 -0.000002815 -0.000041843 14 1 -0.000020057 -0.000009224 -0.000015896 15 1 0.000015211 0.000004508 -0.000008303 16 1 -0.000001285 0.000010001 -0.000001774 17 1 0.000037831 0.000034913 0.000029559 18 1 0.000070821 0.000231710 -0.000040792 19 1 -0.000041422 0.000111624 0.000151176 20 35 0.000137921 -0.000055677 -0.000015948 21 1 -0.000006556 0.000246462 0.000075934 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518238 RMS 0.000718748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002270160 RMS 0.000378573 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 44 out of 61 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= -7.15D-04 DEPred=-7.22D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 2.78D-01 DXNew= 1.4283D+00 8.3412D-01 Trust test= 9.91D-01 RLast= 2.78D-01 DXMaxT set to 8.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00272 0.00284 0.01230 0.01653 0.02036 Eigenvalues --- 0.02060 0.02184 0.02244 0.02307 0.02562 Eigenvalues --- 0.02714 0.02858 0.03386 0.04278 0.05172 Eigenvalues --- 0.05394 0.05539 0.07635 0.10122 0.11002 Eigenvalues --- 0.11833 0.12587 0.13985 0.14427 0.15218 Eigenvalues --- 0.15382 0.15862 0.15909 0.16171 0.17034 Eigenvalues --- 0.20717 0.21076 0.21781 0.22023 0.22346 Eigenvalues --- 0.22831 0.27226 0.29626 0.31526 0.32855 Eigenvalues --- 0.33774 0.34560 0.34732 0.34875 0.35230 Eigenvalues --- 0.35275 0.35441 0.35576 0.35586 0.35651 Eigenvalues --- 0.35958 0.42496 0.42644 0.46049 0.47295 Eigenvalues --- 0.483081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.51445069D-06 EMin= 2.72276039D-03 Quartic linear search produced a step of 0.06570. Iteration 1 RMS(Cart)= 0.00249982 RMS(Int)= 0.00001450 Iteration 2 RMS(Cart)= 0.00000763 RMS(Int)= 0.00001280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001280 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83351 0.00002 0.00003 -0.00020 -0.00017 2.83334 R2 2.63823 0.00001 0.00000 0.00006 0.00007 2.63830 R3 2.64274 0.00000 -0.00001 -0.00003 -0.00004 2.64271 R4 2.90689 -0.00034 -0.00022 -0.00136 -0.00159 2.90530 R5 3.85812 -0.00007 0.00000 0.00194 0.00195 3.86006 R6 2.05243 0.00001 0.00001 -0.00012 -0.00012 2.05231 R7 2.89670 -0.00006 0.00004 -0.00027 -0.00022 2.89648 R8 2.06142 -0.00000 -0.00002 -0.00013 -0.00015 2.06126 R9 2.05840 0.00013 -0.00001 0.00054 0.00053 2.05894 R10 2.06355 0.00004 -0.00001 0.00012 0.00011 2.06366 R11 2.06485 0.00002 -0.00003 0.00005 0.00002 2.06487 R12 2.06571 0.00001 -0.00004 0.00010 0.00007 2.06578 R13 2.62935 -0.00002 -0.00000 -0.00002 -0.00002 2.62933 R14 2.04936 0.00000 -0.00000 -0.00001 -0.00001 2.04936 R15 2.62542 -0.00002 -0.00000 -0.00009 -0.00009 2.62533 R16 2.04753 -0.00000 -0.00000 -0.00001 -0.00001 2.04751 R17 2.63286 0.00002 -0.00001 0.00007 0.00006 2.63292 R18 2.04735 0.00000 -0.00000 0.00000 0.00000 2.04735 R19 2.62207 -0.00001 0.00000 -0.00003 -0.00003 2.62205 R20 2.04763 0.00000 -0.00000 0.00000 0.00000 2.04763 R21 2.04741 -0.00001 -0.00001 -0.00006 -0.00007 2.04734 A1 2.08489 -0.00003 -0.00003 -0.00020 -0.00023 2.08466 A2 2.12893 0.00002 0.00005 0.00013 0.00018 2.12911 A3 2.06929 0.00000 -0.00002 0.00006 0.00004 2.06932 A4 2.03384 -0.00004 -0.00006 0.00003 -0.00007 2.03376 A5 1.88996 0.00097 -0.00266 0.00097 -0.00170 1.88826 A6 1.91961 -0.00076 0.00260 0.00052 0.00312 1.92273 A7 1.91443 -0.00012 -0.00029 -0.00231 -0.00264 1.91179 A8 1.92711 -0.00001 0.00021 0.00193 0.00211 1.92922 A9 1.75841 -0.00001 0.00024 -0.00140 -0.00113 1.75728 A10 1.94365 0.00010 -0.00021 0.00090 0.00065 1.94430 A11 1.91494 0.00001 0.00016 0.00138 0.00150 1.91644 A12 1.91754 -0.00010 -0.00006 -0.00188 -0.00198 1.91555 A13 1.92233 -0.00087 0.00289 0.00029 0.00318 1.92551 A14 1.89974 0.00088 -0.00282 0.00002 -0.00280 1.89694 A15 1.86391 -0.00001 0.00010 -0.00081 -0.00067 1.86324 A16 1.92966 0.00003 -0.00006 0.00016 0.00010 1.92976 A17 1.93548 0.00004 -0.00005 -0.00025 -0.00030 1.93518 A18 1.94982 -0.00005 0.00009 0.00035 0.00045 1.95027 A19 1.88251 -0.00004 0.00004 -0.00047 -0.00043 1.88208 A20 1.87881 0.00001 -0.00000 0.00001 0.00001 1.87883 A21 1.88508 0.00001 -0.00002 0.00016 0.00015 1.88523 A22 2.11007 0.00002 0.00001 0.00013 0.00014 2.11021 A23 2.08511 -0.00007 0.00003 -0.00058 -0.00054 2.08456 A24 2.08800 0.00005 -0.00004 0.00045 0.00041 2.08841 A25 2.09438 -0.00002 0.00000 -0.00014 -0.00014 2.09424 A26 2.09088 0.00001 -0.00000 0.00004 0.00004 2.09092 A27 2.09792 0.00001 0.00000 0.00010 0.00010 2.09802 A28 2.08759 0.00000 -0.00001 -0.00002 -0.00002 2.08757 A29 2.09836 0.00002 -0.00001 0.00019 0.00019 2.09854 A30 2.09723 -0.00002 0.00001 -0.00018 -0.00016 2.09707 A31 2.09934 0.00002 0.00000 0.00021 0.00021 2.09956 A32 2.09475 -0.00004 0.00002 -0.00028 -0.00026 2.09449 A33 2.08909 0.00002 -0.00002 0.00007 0.00004 2.08913 A34 2.10566 -0.00003 0.00001 -0.00024 -0.00022 2.10543 A35 2.09102 0.00005 -0.00000 0.00050 0.00049 2.09151 A36 2.08630 -0.00003 -0.00001 -0.00027 -0.00028 2.08602 D1 2.25727 -0.00046 0.00119 -0.00056 0.00063 2.25791 D2 -1.85883 0.00016 -0.00156 -0.00283 -0.00436 -1.86319 D3 0.04744 0.00026 -0.00128 -0.00373 -0.00504 0.04240 D4 -0.87016 -0.00045 0.00117 0.00030 0.00147 -0.86869 D5 1.29692 0.00016 -0.00158 -0.00197 -0.00352 1.29340 D6 -3.08000 0.00027 -0.00130 -0.00287 -0.00420 -3.08420 D7 -3.11961 0.00000 -0.00002 0.00055 0.00053 -3.11908 D8 0.02283 0.00001 -0.00002 0.00069 0.00067 0.02350 D9 0.00831 -0.00000 0.00000 -0.00028 -0.00028 0.00804 D10 -3.13243 -0.00000 0.00000 -0.00014 -0.00013 -3.13257 D11 3.12434 -0.00001 0.00002 -0.00078 -0.00077 3.12357 D12 -0.03945 -0.00001 -0.00005 -0.00131 -0.00137 -0.04082 D13 -0.00322 -0.00000 -0.00000 0.00007 0.00007 -0.00315 D14 3.11618 -0.00001 -0.00007 -0.00046 -0.00053 3.11564 D15 -1.78024 0.00227 0.00000 0.00000 0.00000 -1.78023 D16 0.35265 0.00124 0.00360 0.00191 0.00551 0.35817 D17 2.39678 0.00117 0.00377 0.00064 0.00442 2.40120 D18 2.34844 0.00109 0.00395 0.00060 0.00455 2.35299 D19 -1.80186 0.00006 0.00755 0.00252 0.01006 -1.79180 D20 0.24227 -0.00001 0.00772 0.00125 0.00897 0.25124 D21 0.42588 0.00117 0.00371 0.00248 0.00619 0.43207 D22 2.55876 0.00014 0.00731 0.00440 0.01170 2.57047 D23 -1.68029 0.00007 0.00748 0.00313 0.01061 -1.66968 D24 3.11436 -0.00035 0.00106 -0.00022 0.00084 3.11520 D25 -1.08157 -0.00036 0.00104 -0.00086 0.00018 -1.08139 D26 1.02235 -0.00035 0.00105 -0.00058 0.00047 1.02281 D27 0.98574 0.00017 -0.00092 -0.00277 -0.00372 0.98202 D28 3.07300 0.00017 -0.00095 -0.00342 -0.00438 3.06862 D29 -1.10627 0.00018 -0.00094 -0.00313 -0.00410 -1.11037 D30 -1.05224 0.00017 -0.00112 -0.00198 -0.00308 -1.05532 D31 1.03502 0.00016 -0.00114 -0.00262 -0.00374 1.03128 D32 3.13893 0.00017 -0.00114 -0.00234 -0.00345 3.13548 D33 -0.00697 0.00000 0.00000 0.00029 0.00029 -0.00668 D34 3.13696 0.00001 -0.00000 0.00045 0.00045 3.13741 D35 3.13378 0.00000 0.00001 0.00014 0.00015 3.13393 D36 -0.00548 0.00000 0.00000 0.00031 0.00031 -0.00517 D37 0.00040 -0.00000 -0.00001 -0.00008 -0.00009 0.00031 D38 -3.13807 -0.00000 0.00001 -0.00005 -0.00004 -3.13811 D39 3.13965 -0.00000 -0.00001 -0.00024 -0.00025 3.13940 D40 0.00118 -0.00000 0.00001 -0.00021 -0.00020 0.00098 D41 0.00464 -0.00000 0.00001 -0.00013 -0.00011 0.00453 D42 -3.13392 0.00000 0.00001 0.00023 0.00024 -3.13368 D43 -3.14007 -0.00000 -0.00001 -0.00016 -0.00016 -3.14024 D44 0.00455 0.00000 -0.00001 0.00020 0.00019 0.00474 D45 -0.00321 0.00001 -0.00001 0.00013 0.00013 -0.00308 D46 -3.12267 0.00001 0.00007 0.00065 0.00072 -3.12195 D47 3.13536 -0.00000 -0.00001 -0.00022 -0.00022 3.13513 D48 0.01590 0.00000 0.00007 0.00030 0.00036 0.01626 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.011092 0.001800 NO RMS Displacement 0.002500 0.001200 NO Predicted change in Energy=-5.100144D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217386 0.302257 -0.344835 2 6 0 0.631730 0.965150 0.934580 3 6 0 2.066312 0.692854 1.415712 4 6 0 2.089970 -0.340665 2.547347 5 1 0 3.116373 -0.543515 2.860250 6 1 0 1.540202 0.023311 3.418686 7 1 0 1.643972 -1.289689 2.238403 8 6 0 -0.974283 -0.423916 -0.386886 9 6 0 -1.374724 -1.073397 -1.550399 10 6 0 -0.588860 -0.997778 -2.693533 11 6 0 0.598724 -0.269701 -2.665557 12 6 0 0.998870 0.372391 -1.502444 13 1 0 1.915307 0.950240 -1.499905 14 1 0 1.212899 -0.200354 -3.555545 15 1 0 -0.898463 -1.499276 -3.602616 16 1 0 -2.301107 -1.635222 -1.561897 17 1 0 -1.595453 -0.480622 0.500251 18 1 0 2.678355 0.352881 0.579287 19 1 0 2.514957 1.617339 1.777854 20 35 0 0.350283 2.977963 0.730082 21 1 0 -0.082893 0.740777 1.720993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499337 0.000000 3 C 2.582754 1.537420 0.000000 4 C 3.504944 2.536264 1.532749 0.000000 5 H 4.403638 3.486793 2.172079 1.092044 0.000000 6 H 3.998968 2.807698 2.176462 1.092683 1.765632 7 H 3.352993 2.794439 2.187618 1.093164 1.763926 8 C 1.396127 2.501010 3.706987 4.243383 5.224142 9 C 2.425000 3.789017 4.874237 5.415950 6.317005 10 C 2.802946 4.301875 5.176299 5.922394 6.691758 11 C 2.420394 3.806171 4.442644 5.422474 6.078493 12 C 1.398461 2.534806 3.123741 4.254380 4.935159 13 H 2.153370 2.752182 2.930848 4.251727 4.762858 14 H 3.398871 4.675188 5.122454 6.167190 6.701001 15 H 3.886358 5.385260 6.227274 6.935067 7.668183 16 H 3.402627 4.647134 5.775850 6.151692 7.077874 17 H 2.147896 2.690584 3.952675 4.218119 5.270186 18 H 2.629246 2.165590 1.090773 2.168055 2.489614 19 H 3.393240 2.164025 1.089542 2.146279 2.490496 20 Br 2.886609 2.042657 2.938803 4.164403 4.958797 21 H 2.133099 1.086036 2.171307 2.563925 3.630787 6 7 8 9 10 6 H 0.000000 7 H 1.768560 0.000000 8 C 4.583124 3.807488 0.000000 9 C 5.864416 4.849158 1.391381 0.000000 10 C 6.552462 5.421693 2.408005 1.389264 0.000000 11 C 6.163624 5.116810 2.773170 2.404995 1.393282 12 C 4.963105 4.143984 2.402479 2.779667 2.411834 13 H 5.019207 4.366446 3.387749 3.862895 3.389746 14 H 6.985489 5.911202 3.856701 3.388009 2.150647 15 H 7.587097 6.373806 3.391617 2.149370 1.083414 16 H 6.504813 5.488654 2.146712 1.083496 2.149122 17 H 4.313183 3.764258 1.084473 2.145989 3.388353 18 H 3.076718 2.553557 3.857288 4.795548 4.817710 19 H 2.486644 3.069451 4.585588 5.783333 6.038694 20 Br 4.168269 4.707602 3.817705 4.958806 5.330070 21 H 2.455883 2.715248 2.567925 3.957532 4.771438 11 12 13 14 15 11 C 0.000000 12 C 1.387528 0.000000 13 H 2.140185 1.083408 0.000000 14 H 1.083558 2.142212 2.458232 0.000000 15 H 2.152092 3.393189 4.282385 2.479367 0.000000 16 H 3.389945 3.863145 4.946372 4.287390 2.480005 17 H 3.857621 3.386581 4.286423 4.941141 4.284503 18 H 3.904035 2.674818 2.293930 4.421591 5.806240 19 H 5.193917 3.822142 3.398280 5.783123 7.093249 20 Br 4.705253 3.491968 3.396145 5.404850 6.354314 21 H 4.552745 3.420009 3.796164 5.514223 5.832992 16 17 18 19 20 16 H 0.000000 17 H 2.466475 0.000000 18 H 5.773410 4.355044 0.000000 19 H 6.702802 4.788442 1.749890 0.000000 20 Br 5.793488 3.974987 3.511938 2.763138 0.000000 21 H 4.619871 2.295619 3.013046 2.742338 2.484863 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3011278 0.5952568 0.4863363 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 738.4902335227 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.20D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.000818 0.000776 -0.001176 Rot= 1.000000 0.000407 0.000065 0.000671 Ang= 0.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83262115 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000957749 -0.002288581 0.001500628 2 6 0.001454832 0.002553848 -0.002837415 3 6 -0.000736112 0.001749743 0.003160952 4 6 0.000241893 -0.002000477 -0.001813617 5 1 -0.000001447 -0.000002446 -0.000000706 6 1 -0.000002678 -0.000005379 0.000001251 7 1 0.000000656 -0.000001420 0.000003521 8 6 -0.000010331 -0.000011805 -0.000012726 9 6 -0.000000970 0.000004288 0.000010563 10 6 0.000000640 -0.000000604 -0.000001162 11 6 0.000017835 0.000012424 0.000009877 12 6 -0.000002816 -0.000003244 -0.000019185 13 1 -0.000000282 -0.000002065 0.000000041 14 1 -0.000004498 -0.000003223 -0.000005469 15 1 0.000001809 0.000001394 0.000000355 16 1 0.000000135 -0.000001103 -0.000000364 17 1 0.000001611 0.000003565 0.000003327 18 1 -0.000009063 0.000007459 -0.000004292 19 1 -0.000000905 -0.000014520 0.000001839 20 35 -0.000000505 0.000005803 -0.000000871 21 1 0.000007942 -0.000003657 0.000003457 ------------------------------------------------------------------- Cartesian Forces: Max 0.003160952 RMS 0.000854895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002577406 RMS 0.000424367 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 44 out of 61 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= -5.04D-06 DEPred=-5.10D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 1.4283D+00 8.3073D-02 Trust test= 9.88D-01 RLast= 2.77D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00273 0.00284 0.01239 0.01652 0.02036 Eigenvalues --- 0.02060 0.02184 0.02244 0.02307 0.02562 Eigenvalues --- 0.02714 0.02858 0.03385 0.04275 0.05175 Eigenvalues --- 0.05392 0.05543 0.07635 0.10117 0.11049 Eigenvalues --- 0.11850 0.12589 0.13986 0.14434 0.15213 Eigenvalues --- 0.15367 0.15864 0.15908 0.16172 0.17032 Eigenvalues --- 0.20718 0.21055 0.21691 0.22022 0.22352 Eigenvalues --- 0.22827 0.27172 0.29702 0.31528 0.32889 Eigenvalues --- 0.33772 0.34565 0.34732 0.34887 0.35254 Eigenvalues --- 0.35279 0.35442 0.35577 0.35587 0.35651 Eigenvalues --- 0.35964 0.42496 0.42644 0.46045 0.47295 Eigenvalues --- 0.483101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.93950791D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00238 -0.00238 Iteration 1 RMS(Cart)= 0.00015197 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83334 0.00001 -0.00000 -0.00001 -0.00001 2.83333 R2 2.63830 0.00001 0.00000 0.00001 0.00001 2.63831 R3 2.64271 0.00001 -0.00000 0.00003 0.00003 2.64274 R4 2.90530 -0.00000 -0.00000 -0.00005 -0.00006 2.90524 R5 3.86006 0.00001 0.00000 0.00011 0.00011 3.86018 R6 2.05231 -0.00000 -0.00000 -0.00000 -0.00000 2.05231 R7 2.89648 0.00002 -0.00000 0.00007 0.00007 2.89655 R8 2.06126 -0.00000 -0.00000 -0.00001 -0.00001 2.06125 R9 2.05894 -0.00001 0.00000 -0.00003 -0.00003 2.05891 R10 2.06366 -0.00000 0.00000 -0.00001 -0.00001 2.06366 R11 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 R12 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R13 2.62933 -0.00001 -0.00000 -0.00002 -0.00002 2.62931 R14 2.04936 0.00000 -0.00000 0.00000 0.00000 2.04936 R15 2.62533 0.00001 -0.00000 0.00001 0.00001 2.62534 R16 2.04751 0.00000 -0.00000 0.00000 0.00000 2.04751 R17 2.63292 0.00000 0.00000 0.00001 0.00001 2.63293 R18 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R19 2.62205 -0.00001 -0.00000 -0.00003 -0.00003 2.62202 R20 2.04763 0.00000 0.00000 0.00000 0.00000 2.04763 R21 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 A1 2.08466 -0.00000 -0.00000 -0.00002 -0.00002 2.08464 A2 2.12911 0.00000 0.00000 0.00001 0.00001 2.12912 A3 2.06932 -0.00000 0.00000 0.00001 0.00001 2.06933 A4 2.03376 0.00005 -0.00000 0.00022 0.00022 2.03399 A5 1.88826 0.00094 -0.00000 -0.00006 -0.00007 1.88819 A6 1.92273 -0.00094 0.00001 -0.00003 -0.00002 1.92271 A7 1.91179 0.00008 -0.00001 -0.00004 -0.00005 1.91174 A8 1.92922 -0.00010 0.00001 -0.00013 -0.00013 1.92909 A9 1.75728 -0.00000 -0.00000 0.00001 0.00001 1.75729 A10 1.94430 0.00002 0.00000 0.00007 0.00007 1.94437 A11 1.91644 0.00002 0.00000 -0.00009 -0.00009 1.91635 A12 1.91555 -0.00003 -0.00000 0.00005 0.00004 1.91560 A13 1.92551 -0.00102 0.00001 0.00007 0.00008 1.92559 A14 1.89694 0.00102 -0.00001 -0.00008 -0.00009 1.89685 A15 1.86324 -0.00000 -0.00000 -0.00001 -0.00002 1.86322 A16 1.92976 0.00000 0.00000 -0.00002 -0.00002 1.92974 A17 1.93518 0.00001 -0.00000 0.00002 0.00001 1.93519 A18 1.95027 0.00000 0.00000 0.00003 0.00003 1.95029 A19 1.88208 -0.00000 -0.00000 0.00002 0.00002 1.88210 A20 1.87883 -0.00000 0.00000 -0.00002 -0.00002 1.87881 A21 1.88523 -0.00001 0.00000 -0.00003 -0.00003 1.88520 A22 2.11021 -0.00000 0.00000 -0.00001 -0.00001 2.11020 A23 2.08456 -0.00000 -0.00000 -0.00002 -0.00002 2.08454 A24 2.08841 0.00001 0.00000 0.00003 0.00003 2.08844 A25 2.09424 -0.00000 -0.00000 -0.00001 -0.00001 2.09424 A26 2.09092 0.00000 0.00000 0.00000 0.00000 2.09092 A27 2.09802 0.00000 0.00000 0.00000 0.00000 2.09802 A28 2.08757 0.00001 -0.00000 0.00003 0.00003 2.08760 A29 2.09854 -0.00000 0.00000 -0.00001 -0.00001 2.09853 A30 2.09707 -0.00000 -0.00000 -0.00002 -0.00002 2.09705 A31 2.09956 -0.00000 0.00000 -0.00002 -0.00002 2.09954 A32 2.09449 -0.00001 -0.00000 -0.00004 -0.00004 2.09445 A33 2.08913 0.00001 0.00000 0.00006 0.00006 2.08919 A34 2.10543 0.00000 -0.00000 0.00001 0.00001 2.10544 A35 2.09151 0.00000 0.00000 -0.00001 -0.00001 2.09150 A36 2.08602 -0.00000 -0.00000 0.00001 0.00001 2.08602 D1 2.25791 -0.00062 0.00000 -0.00006 -0.00006 2.25785 D2 -1.86319 0.00030 -0.00001 -0.00000 -0.00001 -1.86320 D3 0.04240 0.00032 -0.00001 -0.00004 -0.00005 0.04235 D4 -0.86869 -0.00062 0.00000 -0.00002 -0.00002 -0.86871 D5 1.29340 0.00030 -0.00001 0.00004 0.00003 1.29343 D6 -3.08420 0.00032 -0.00001 0.00000 -0.00001 -3.08421 D7 -3.11908 0.00000 0.00000 0.00004 0.00004 -3.11904 D8 0.02350 0.00000 0.00000 0.00004 0.00004 0.02355 D9 0.00804 0.00000 -0.00000 0.00000 0.00000 0.00804 D10 -3.13257 0.00000 -0.00000 0.00001 0.00001 -3.13256 D11 3.12357 -0.00000 -0.00000 -0.00004 -0.00004 3.12353 D12 -0.04082 0.00000 -0.00000 0.00000 -0.00000 -0.04082 D13 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D14 3.11564 0.00000 -0.00000 0.00004 0.00004 3.11568 D15 -1.78023 0.00258 0.00000 0.00000 0.00000 -1.78023 D16 0.35817 0.00131 0.00001 0.00007 0.00008 0.35825 D17 2.40120 0.00130 0.00001 0.00003 0.00004 2.40124 D18 2.35299 0.00120 0.00001 -0.00005 -0.00004 2.35295 D19 -1.79180 -0.00006 0.00002 0.00002 0.00005 -1.79175 D20 0.25124 -0.00007 0.00002 -0.00002 0.00000 0.25124 D21 0.43207 0.00121 0.00001 0.00003 0.00004 0.43211 D22 2.57047 -0.00006 0.00003 0.00010 0.00013 2.57059 D23 -1.66968 -0.00007 0.00003 0.00006 0.00008 -1.66960 D24 3.11520 -0.00044 0.00000 0.00007 0.00007 3.11527 D25 -1.08139 -0.00044 0.00000 0.00010 0.00010 -1.08129 D26 1.02281 -0.00044 0.00000 0.00009 0.00009 1.02290 D27 0.98202 0.00023 -0.00001 0.00010 0.00009 0.98211 D28 3.06862 0.00023 -0.00001 0.00012 0.00011 3.06873 D29 -1.11037 0.00023 -0.00001 0.00012 0.00011 -1.11026 D30 -1.05532 0.00021 -0.00001 0.00012 0.00011 -1.05521 D31 1.03128 0.00022 -0.00001 0.00015 0.00014 1.03142 D32 3.13548 0.00022 -0.00001 0.00014 0.00013 3.13561 D33 -0.00668 -0.00000 0.00000 0.00000 0.00000 -0.00667 D34 3.13741 -0.00000 0.00000 -0.00002 -0.00002 3.13739 D35 3.13393 -0.00000 0.00000 -0.00000 -0.00000 3.13392 D36 -0.00517 -0.00000 0.00000 -0.00002 -0.00002 -0.00519 D37 0.00031 -0.00000 -0.00000 -0.00001 -0.00001 0.00030 D38 -3.13811 -0.00000 -0.00000 -0.00001 -0.00001 -3.13812 D39 3.13940 0.00000 -0.00000 0.00001 0.00001 3.13941 D40 0.00098 0.00000 -0.00000 0.00001 0.00001 0.00099 D41 0.00453 0.00000 -0.00000 0.00001 0.00001 0.00453 D42 -3.13368 0.00000 0.00000 0.00001 0.00001 -3.13367 D43 -3.14024 0.00000 -0.00000 0.00001 0.00001 -3.14023 D44 0.00474 0.00000 0.00000 0.00001 0.00001 0.00475 D45 -0.00308 0.00000 0.00000 -0.00000 -0.00000 -0.00309 D46 -3.12195 -0.00000 0.00000 -0.00004 -0.00004 -3.12200 D47 3.13513 0.00000 -0.00000 -0.00000 -0.00000 3.13513 D48 0.01626 -0.00000 0.00000 -0.00004 -0.00004 0.01622 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000591 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-1.786396D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4993 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3961 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3985 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5374 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0427 -DE/DX = 0.0 ! ! R6 R(2,21) 1.086 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5327 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0908 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0895 -DE/DX = 0.0 ! ! R10 R(4,5) 1.092 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0932 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3914 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3933 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3875 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0834 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.4423 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.9888 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.5635 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.5261 -DE/DX = 0.0 ! ! A5 A(1,2,20) 108.1894 -DE/DX = 0.0009 ! ! A6 A(1,2,21) 110.1645 -DE/DX = -0.0009 ! ! A7 A(3,2,20) 109.5374 -DE/DX = 0.0001 ! ! A8 A(3,2,21) 110.536 -DE/DX = -0.0001 ! ! A9 A(20,2,21) 100.685 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.4001 -DE/DX = 0.0 ! ! A11 A(2,3,18) 109.8041 -DE/DX = 0.0 ! ! A12 A(2,3,19) 109.7531 -DE/DX = 0.0 ! ! A13 A(4,3,18) 110.3235 -DE/DX = -0.001 ! ! A14 A(4,3,19) 108.6864 -DE/DX = 0.001 ! ! A15 A(18,3,19) 106.7556 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.5671 -DE/DX = 0.0 ! ! A17 A(3,4,6) 110.8776 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.7421 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.8352 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.6488 -DE/DX = 0.0 ! ! A21 A(6,4,7) 108.0155 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.9062 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.4367 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.6571 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.9914 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.8008 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.2077 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.609 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2377 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1531 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.2958 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0055 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.6985 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6324 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.8349 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.5199 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 129.3685 -DE/DX = -0.0006 ! ! D2 D(8,1,2,20) -106.7527 -DE/DX = 0.0003 ! ! D3 D(8,1,2,21) 2.4291 -DE/DX = 0.0003 ! ! D4 D(12,1,2,3) -49.7723 -DE/DX = -0.0006 ! ! D5 D(12,1,2,20) 74.1065 -DE/DX = 0.0003 ! ! D6 D(12,1,2,21) -176.7117 -DE/DX = 0.0003 ! ! D7 D(2,1,8,9) -178.7099 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.3467 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.4604 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.483 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 178.9674 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -2.3387 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.1807 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 178.5133 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -101.9999 -DE/DX = 0.0026 ! ! D16 D(1,2,3,18) 20.5214 -DE/DX = 0.0013 ! ! D17 D(1,2,3,19) 137.5787 -DE/DX = 0.0013 ! ! D18 D(20,2,3,4) 134.8163 -DE/DX = 0.0012 ! ! D19 D(20,2,3,18) -102.6624 -DE/DX = -0.0001 ! ! D20 D(20,2,3,19) 14.3949 -DE/DX = -0.0001 ! ! D21 D(21,2,3,4) 24.7556 -DE/DX = 0.0012 ! ! D22 D(21,2,3,18) 147.2769 -DE/DX = -0.0001 ! ! D23 D(21,2,3,19) -95.6659 -DE/DX = -0.0001 ! ! D24 D(2,3,4,5) 178.4878 -DE/DX = -0.0004 ! ! D25 D(2,3,4,6) -61.9589 -DE/DX = -0.0004 ! ! D26 D(2,3,4,7) 58.6028 -DE/DX = -0.0004 ! ! D27 D(18,3,4,5) 56.2657 -DE/DX = 0.0002 ! ! D28 D(18,3,4,6) 175.819 -DE/DX = 0.0002 ! ! D29 D(18,3,4,7) -63.6193 -DE/DX = 0.0002 ! ! D30 D(19,3,4,5) -60.4653 -DE/DX = 0.0002 ! ! D31 D(19,3,4,6) 59.088 -DE/DX = 0.0002 ! ! D32 D(19,3,4,7) 179.6496 -DE/DX = 0.0002 ! ! D33 D(1,8,9,10) -0.3825 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.7603 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.5608 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.2964 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 0.0177 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.8004 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.8743 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) 0.0561 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.2594 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.5466 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) -179.9223 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.2717 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) -0.1767 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.8747 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.6299 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.9319 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01796566 RMS(Int)= 0.00823109 Iteration 2 RMS(Cart)= 0.00020736 RMS(Int)= 0.00823009 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00823009 Iteration 1 RMS(Cart)= 0.01168668 RMS(Int)= 0.00533782 Iteration 2 RMS(Cart)= 0.00759609 RMS(Int)= 0.00591445 Iteration 3 RMS(Cart)= 0.00493326 RMS(Int)= 0.00679217 Iteration 4 RMS(Cart)= 0.00320235 RMS(Int)= 0.00750264 Iteration 5 RMS(Cart)= 0.00207814 RMS(Int)= 0.00800664 Iteration 6 RMS(Cart)= 0.00134835 RMS(Int)= 0.00834826 Iteration 7 RMS(Cart)= 0.00087474 RMS(Int)= 0.00857526 Iteration 8 RMS(Cart)= 0.00056745 RMS(Int)= 0.00872458 Iteration 9 RMS(Cart)= 0.00036809 RMS(Int)= 0.00882227 Iteration 10 RMS(Cart)= 0.00023876 RMS(Int)= 0.00888597 Iteration 11 RMS(Cart)= 0.00015487 RMS(Int)= 0.00892742 Iteration 12 RMS(Cart)= 0.00010045 RMS(Int)= 0.00895437 Iteration 13 RMS(Cart)= 0.00006516 RMS(Int)= 0.00897187 Iteration 14 RMS(Cart)= 0.00004226 RMS(Int)= 0.00898323 Iteration 15 RMS(Cart)= 0.00002741 RMS(Int)= 0.00899060 Iteration 16 RMS(Cart)= 0.00001778 RMS(Int)= 0.00899539 Iteration 17 RMS(Cart)= 0.00001153 RMS(Int)= 0.00899849 Iteration 18 RMS(Cart)= 0.00000748 RMS(Int)= 0.00900050 Iteration 19 RMS(Cart)= 0.00000485 RMS(Int)= 0.00900181 Iteration 20 RMS(Cart)= 0.00000315 RMS(Int)= 0.00900266 Iteration 21 RMS(Cart)= 0.00000204 RMS(Int)= 0.00900321 Iteration 22 RMS(Cart)= 0.00000132 RMS(Int)= 0.00900356 Iteration 23 RMS(Cart)= 0.00000086 RMS(Int)= 0.00900380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224850 0.326212 -0.340704 2 6 0 0.635755 1.017132 0.924947 3 6 0 2.059506 0.733363 1.430960 4 6 0 2.066084 -0.376490 2.488626 5 1 0 3.087288 -0.597957 2.805929 6 1 0 1.498858 -0.075323 3.372879 7 1 0 1.629496 -1.303129 2.106167 8 6 0 -0.964008 -0.405264 -0.368385 9 6 0 -1.361130 -1.080355 -1.518400 10 6 0 -0.574737 -1.025517 -2.662379 11 6 0 0.610039 -0.292446 -2.648826 12 6 0 1.006890 0.375245 -1.499058 13 1 0 1.921124 0.956521 -1.507938 14 1 0 1.224535 -0.239306 -3.539723 15 1 0 -0.881771 -1.547022 -3.561039 16 1 0 -2.285340 -1.645876 -1.518794 17 1 0 -1.585573 -0.445865 0.519375 18 1 0 2.690382 0.410828 0.601619 19 1 0 2.499410 1.650171 1.822250 20 35 0 0.351071 3.033230 0.760194 21 1 0 -0.093170 0.772875 1.692129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499362 0.000000 3 C 2.582737 1.537414 0.000000 4 C 3.448048 2.536358 1.533126 0.000000 5 H 4.353038 3.486635 2.172393 1.092057 0.000000 6 H 3.946520 2.816163 2.177004 1.092863 1.765698 7 H 3.258060 2.786828 2.188176 1.093409 1.764112 8 C 1.396140 2.501032 3.698075 4.164708 5.150379 9 C 2.425022 3.789056 4.867140 5.319537 6.222616 10 C 2.802978 4.301931 5.175743 5.824776 6.595121 11 C 2.420442 3.806247 4.449483 5.340463 5.998704 12 C 1.398491 2.534869 3.133888 4.193879 4.879354 13 H 2.153386 2.752231 2.950605 4.215502 4.731362 14 H 3.398956 4.675316 5.133317 6.088350 6.623124 15 H 3.886409 5.385336 6.226662 6.830698 7.562568 16 H 3.402658 4.647180 5.765372 6.050260 6.976138 17 H 2.147898 2.690566 3.938041 4.149381 5.204526 18 H 2.640830 2.166481 1.090798 2.137852 2.456454 19 H 3.406591 2.163123 1.089569 2.176967 2.523352 20 Br 2.925039 2.042753 2.942459 4.189861 4.985723 21 H 2.105481 1.086076 2.168821 2.572513 3.638000 6 7 8 9 10 6 H 0.000000 7 H 1.768935 0.000000 8 C 4.491283 3.695380 0.000000 9 C 5.754496 4.704355 1.391398 0.000000 10 C 6.451899 5.260679 2.408039 1.389284 0.000000 11 C 6.090819 4.966965 2.773223 2.405031 1.393295 12 C 4.917399 4.025199 2.402510 2.779688 2.411844 13 H 5.006534 4.272332 3.387776 3.862921 3.389768 14 H 6.919986 5.759495 3.856766 3.388034 2.150637 15 H 7.477467 6.203481 3.391668 2.149404 1.083433 16 H 6.380851 5.346378 2.146736 1.083503 2.149139 17 H 4.218234 3.686391 1.084485 2.146038 3.388413 18 H 3.055479 2.515312 3.868008 4.809663 4.835056 19 H 2.526437 3.091818 4.584644 5.789602 6.059833 20 Br 4.219791 4.716992 3.850502 5.004519 5.389300 21 H 2.465545 2.729248 2.528258 3.917866 4.735805 11 12 13 14 15 11 C 0.000000 12 C 1.387541 0.000000 13 H 2.140207 1.083413 0.000000 14 H 1.083571 2.142278 2.458330 0.000000 15 H 2.152113 3.393216 4.282425 2.479334 0.000000 16 H 3.389980 3.863172 4.946405 4.287402 2.480029 17 H 3.857687 3.386614 4.286444 4.941219 4.284584 18 H 3.922731 2.692259 2.310794 4.440956 5.824189 19 H 5.228194 3.857997 3.450466 5.826335 7.115773 20 Br 4.769550 3.549535 3.452855 5.473729 6.416515 21 H 4.524743 3.398811 3.785701 5.489365 5.796515 16 17 18 19 20 16 H 0.000000 17 H 2.466542 0.000000 18 H 5.786536 4.361706 0.000000 19 H 6.702264 4.772624 1.749966 0.000000 20 Br 5.834251 3.989070 3.517743 2.766979 0.000000 21 H 4.578863 2.255647 3.011387 2.740083 2.484966 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3087763 0.5868557 0.4816145 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 736.6609064900 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.23D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.005060 0.039242 0.026385 Rot= 1.000000 0.000427 -0.000285 -0.000266 Ang= 0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83278489 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000705030 0.001162929 -0.000899589 2 6 -0.001378905 -0.001621890 0.000736658 3 6 -0.000085317 -0.001972995 -0.001757296 4 6 -0.000486851 0.001359369 0.001306165 5 1 0.000012602 0.000073385 -0.000042286 6 1 0.000017359 -0.000518346 0.000370638 7 1 0.000052718 0.000668348 -0.000414313 8 6 -0.000085645 0.000082941 -0.000110438 9 6 0.000033433 -0.000059475 0.000191323 10 6 0.000151215 0.000094553 0.000006493 11 6 0.000094343 -0.000111014 -0.000214267 12 6 -0.000284885 0.000152592 -0.000165415 13 1 0.000046080 0.000020104 0.000101811 14 1 -0.000020956 -0.000026558 -0.000028552 15 1 -0.000003378 0.000013315 0.000009358 16 1 0.000013441 -0.000000378 0.000013572 17 1 -0.000049672 0.000026549 -0.000006645 18 1 -0.000078048 0.002720209 -0.002083136 19 1 0.000051813 -0.001708847 0.002684820 20 35 0.000368819 -0.002332089 -0.001945610 21 1 0.000926806 0.001977299 0.002246707 ------------------------------------------------------------------- Cartesian Forces: Max 0.002720209 RMS 0.000983329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002391554 RMS 0.000745810 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 45 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00273 0.00284 0.01236 0.01653 0.02037 Eigenvalues --- 0.02060 0.02184 0.02244 0.02307 0.02562 Eigenvalues --- 0.02714 0.02858 0.03382 0.04297 0.05155 Eigenvalues --- 0.05388 0.05531 0.07634 0.10071 0.11050 Eigenvalues --- 0.11875 0.12589 0.13993 0.14420 0.15209 Eigenvalues --- 0.15369 0.15865 0.15912 0.16185 0.17036 Eigenvalues --- 0.20653 0.21047 0.21755 0.22026 0.22331 Eigenvalues --- 0.22830 0.27176 0.29686 0.31531 0.32910 Eigenvalues --- 0.33773 0.34564 0.34733 0.34891 0.35263 Eigenvalues --- 0.35284 0.35444 0.35577 0.35588 0.35651 Eigenvalues --- 0.35971 0.42497 0.42650 0.46045 0.47296 Eigenvalues --- 0.483101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.29466753D-03 EMin= 2.72656241D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02700482 RMS(Int)= 0.00069568 Iteration 2 RMS(Cart)= 0.00076608 RMS(Int)= 0.00016569 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00016569 Iteration 1 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000193 Iteration 4 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83338 0.00014 0.00000 0.00044 0.00044 2.83382 R2 2.63832 -0.00004 0.00000 0.00022 0.00022 2.63854 R3 2.64276 0.00010 0.00000 0.00001 0.00001 2.64277 R4 2.90529 -0.00057 0.00000 -0.00499 -0.00499 2.90031 R5 3.86024 -0.00220 0.00000 -0.00044 -0.00044 3.85981 R6 2.05239 0.00052 0.00000 0.00027 0.00027 2.05265 R7 2.89719 -0.00030 0.00000 0.00063 0.00063 2.89781 R8 2.06131 0.00073 0.00000 -0.00013 -0.00013 2.06118 R9 2.05899 -0.00045 0.00000 -0.00007 -0.00007 2.05892 R10 2.06369 -0.00002 0.00000 -0.00013 -0.00013 2.06355 R11 2.06521 0.00015 0.00000 -0.00038 -0.00038 2.06483 R12 2.06624 -0.00044 0.00000 -0.00064 -0.00064 2.06561 R13 2.62936 -0.00010 0.00000 -0.00029 -0.00029 2.62907 R14 2.04938 0.00002 0.00000 0.00001 0.00001 2.04939 R15 2.62537 0.00014 0.00000 0.00010 0.00010 2.62546 R16 2.04752 -0.00001 0.00000 0.00000 0.00000 2.04753 R17 2.63295 -0.00009 0.00000 -0.00007 -0.00007 2.63288 R18 2.04739 -0.00001 0.00000 -0.00007 -0.00007 2.04733 R19 2.62207 0.00009 0.00000 -0.00010 -0.00010 2.62197 R20 2.04765 0.00001 0.00000 -0.00000 -0.00000 2.04765 R21 2.04735 0.00005 0.00000 -0.00012 -0.00012 2.04723 A1 2.08465 0.00007 0.00000 -0.00047 -0.00047 2.08418 A2 2.12913 -0.00005 0.00000 0.00061 0.00061 2.12974 A3 2.06932 -0.00002 0.00000 -0.00015 -0.00015 2.06917 A4 2.03372 -0.00013 0.00000 0.00038 -0.00011 2.03361 A5 1.92679 -0.00239 0.00000 -0.03886 -0.03895 1.88784 A6 1.88463 0.00222 0.00000 0.03900 0.03898 1.92361 A7 1.91535 0.00145 0.00000 -0.00534 -0.00583 1.90951 A8 1.92573 -0.00139 0.00000 0.00232 0.00189 1.92763 A9 1.75728 0.00029 0.00000 0.00373 0.00417 1.76145 A10 1.94405 -0.00031 0.00000 -0.00150 -0.00195 1.94210 A11 1.91765 -0.00150 0.00000 0.00089 0.00047 1.91812 A12 1.91429 0.00162 0.00000 -0.00066 -0.00121 1.91309 A13 1.88387 0.00223 0.00000 0.04342 0.04352 1.92739 A14 1.93869 -0.00195 0.00000 -0.04207 -0.04204 1.89665 A15 1.86329 -0.00009 0.00000 0.00093 0.00144 1.86473 A16 1.92972 -0.00010 0.00000 -0.00088 -0.00088 1.92884 A17 1.93528 0.00112 0.00000 -0.00016 -0.00016 1.93513 A18 1.95032 -0.00113 0.00000 0.00107 0.00107 1.95139 A19 1.88194 -0.00030 0.00000 0.00030 0.00030 1.88223 A20 1.87879 0.00042 0.00000 0.00003 0.00003 1.87882 A21 1.88527 -0.00001 0.00000 -0.00036 -0.00036 1.88492 A22 2.11021 -0.00005 0.00000 0.00017 0.00017 2.11037 A23 2.08453 0.00004 0.00000 -0.00025 -0.00025 2.08428 A24 2.08845 0.00000 0.00000 0.00008 0.00008 2.08853 A25 2.09425 0.00005 0.00000 -0.00015 -0.00015 2.09410 A26 2.09092 -0.00004 0.00000 0.00007 0.00007 2.09100 A27 2.09801 -0.00001 0.00000 0.00008 0.00008 2.09809 A28 2.08758 0.00008 0.00000 0.00011 0.00011 2.08770 A29 2.09854 -0.00004 0.00000 -0.00004 -0.00004 2.09851 A30 2.09706 -0.00004 0.00000 -0.00008 -0.00008 2.09698 A31 2.09954 -0.00018 0.00000 -0.00003 -0.00003 2.09951 A32 2.09444 0.00004 0.00000 -0.00026 -0.00026 2.09418 A33 2.08920 0.00013 0.00000 0.00029 0.00029 2.08950 A34 2.10545 0.00011 0.00000 0.00005 0.00005 2.10550 A35 2.09149 -0.00015 0.00000 0.00027 0.00027 2.09176 A36 2.08603 0.00004 0.00000 -0.00034 -0.00034 2.08569 D1 2.23267 0.00001 0.00000 0.01725 0.01724 2.24991 D2 -1.85071 -0.00020 0.00000 -0.02435 -0.02397 -1.87468 D3 0.05495 0.00013 0.00000 -0.01862 -0.01899 0.03597 D4 -0.89388 -0.00001 0.00000 0.01763 0.01762 -0.87626 D5 1.30592 -0.00023 0.00000 -0.02396 -0.02358 1.28233 D6 -3.07160 0.00011 0.00000 -0.01824 -0.01861 -3.09021 D7 -3.11904 0.00007 0.00000 0.00042 0.00042 -3.11862 D8 0.02355 0.00003 0.00000 0.00047 0.00047 0.02402 D9 0.00804 0.00009 0.00000 0.00006 0.00006 0.00809 D10 -3.13256 0.00005 0.00000 0.00011 0.00011 -3.13245 D11 3.12353 -0.00006 0.00000 -0.00056 -0.00056 3.12297 D12 -0.04082 0.00001 0.00000 -0.00146 -0.00146 -0.04228 D13 -0.00315 -0.00008 0.00000 -0.00018 -0.00018 -0.00333 D14 3.11568 -0.00001 0.00000 -0.00108 -0.00108 3.11460 D15 -1.67552 -0.00148 0.00000 0.00000 0.00001 -1.67551 D16 0.41111 0.00012 0.00000 0.05386 0.05384 0.46494 D17 2.45417 0.00009 0.00000 0.05512 0.05516 2.50933 D18 2.40215 0.00065 0.00000 0.05812 0.05812 2.46028 D19 -1.79441 0.00225 0.00000 0.11198 0.11195 -1.68245 D20 0.24866 0.00222 0.00000 0.11324 0.11327 0.36193 D21 0.48116 0.00026 0.00000 0.05531 0.05528 0.53644 D22 2.56779 0.00186 0.00000 0.10917 0.10911 2.67690 D23 -1.67233 0.00183 0.00000 0.11043 0.11043 -1.56190 D24 3.09747 -0.00054 0.00000 0.01736 0.01733 3.11480 D25 -1.09925 -0.00026 0.00000 0.01705 0.01702 -1.08223 D26 1.00512 -0.00026 0.00000 0.01721 0.01718 1.02230 D27 0.99091 0.00007 0.00000 -0.01095 -0.01122 0.97969 D28 3.07737 0.00035 0.00000 -0.01126 -0.01153 3.06585 D29 -1.10145 0.00035 0.00000 -0.01109 -0.01136 -1.11281 D30 -1.04618 -0.00007 0.00000 -0.01448 -0.01417 -1.06036 D31 1.04028 0.00022 0.00000 -0.01478 -0.01448 1.02580 D32 -3.13854 0.00021 0.00000 -0.01462 -0.01432 3.13033 D33 -0.00667 -0.00005 0.00000 0.00015 0.00015 -0.00652 D34 3.13739 -0.00004 0.00000 0.00020 0.00020 3.13759 D35 3.13392 -0.00001 0.00000 0.00010 0.00010 3.13402 D36 -0.00519 0.00000 0.00000 0.00015 0.00015 -0.00505 D37 0.00030 0.00000 0.00000 -0.00024 -0.00024 0.00006 D38 -3.13812 0.00001 0.00000 0.00015 0.00015 -3.13797 D39 3.13941 -0.00001 0.00000 -0.00029 -0.00029 3.13912 D40 0.00099 -0.00000 0.00000 0.00010 0.00010 0.00109 D41 0.00453 0.00001 0.00000 0.00011 0.00011 0.00465 D42 -3.13367 0.00000 0.00000 0.00054 0.00054 -3.13313 D43 -3.14023 -0.00000 0.00000 -0.00027 -0.00027 -3.14050 D44 0.00475 -0.00001 0.00000 0.00015 0.00015 0.00490 D45 -0.00309 0.00003 0.00000 0.00010 0.00010 -0.00299 D46 -3.12200 -0.00004 0.00000 0.00099 0.00099 -3.12101 D47 3.13513 0.00004 0.00000 -0.00033 -0.00033 3.13480 D48 0.01622 -0.00003 0.00000 0.00056 0.00056 0.01678 Item Value Threshold Converged? Maximum Force 0.002213 0.000450 NO RMS Force 0.000709 0.000300 NO Maximum Displacement 0.144781 0.001800 NO RMS Displacement 0.026939 0.001200 NO Predicted change in Energy=-6.942716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220604 0.320086 -0.334656 2 6 0 0.630276 1.005895 0.934445 3 6 0 2.056443 0.732694 1.431382 4 6 0 2.075370 -0.385240 2.480838 5 1 0 3.098034 -0.587893 2.805680 6 1 0 1.494131 -0.102204 3.361726 7 1 0 1.661413 -1.317659 2.088357 8 6 0 -0.971892 -0.405431 -0.367930 9 6 0 -1.368505 -1.076285 -1.520412 10 6 0 -0.577741 -1.023320 -2.661525 11 6 0 0.610582 -0.296200 -2.642600 12 6 0 1.006765 0.367395 -1.490295 13 1 0 1.923422 0.944762 -1.495587 14 1 0 1.227992 -0.244351 -3.531554 15 1 0 -0.884336 -1.541417 -3.562261 16 1 0 -2.295636 -1.636987 -1.525106 17 1 0 -1.596612 -0.444450 0.517692 18 1 0 2.700106 0.475335 0.589269 19 1 0 2.467655 1.637384 1.878060 20 35 0 0.372483 3.016493 0.683579 21 1 0 -0.090993 0.802419 1.720724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499595 0.000000 3 C 2.580589 1.534776 0.000000 4 C 3.444510 2.532762 1.533457 0.000000 5 H 4.354967 3.483032 2.171993 1.091986 0.000000 6 H 3.932358 2.804607 2.177033 1.092662 1.765669 7 H 3.260235 2.791713 2.188975 1.093073 1.763800 8 C 1.396256 2.500993 3.701846 4.171534 5.164242 9 C 2.425105 3.789053 4.869883 5.324267 6.237272 10 C 2.802929 4.302095 5.174398 5.821515 6.602366 11 C 2.420433 3.806717 4.443700 5.329461 5.996353 12 C 1.398495 2.535506 3.125934 4.180702 4.872513 13 H 2.153501 2.753365 2.937655 4.195706 4.714832 14 H 3.399055 4.676059 5.125591 6.073447 6.616314 15 H 3.886325 5.385464 6.225451 6.827566 7.570941 16 H 3.402759 4.647062 5.770338 6.059716 6.996284 17 H 2.147857 2.690022 3.945289 4.164241 5.224478 18 H 2.650598 2.164448 1.090730 2.170005 2.490237 19 H 3.417693 2.159895 1.089533 2.146680 2.491930 20 Br 2.886258 2.042522 2.934395 4.207345 4.992349 21 H 2.134087 1.086217 2.167963 2.584848 3.644173 6 7 8 9 10 6 H 0.000000 7 H 1.768271 0.000000 8 C 4.481468 3.714809 0.000000 9 C 5.742716 4.718249 1.391245 0.000000 10 C 6.435888 5.259451 2.407845 1.389334 0.000000 11 C 6.072086 4.952735 2.773136 2.405125 1.393260 12 C 4.898995 4.009329 2.402508 2.779752 2.411747 13 H 4.987376 4.246393 3.387842 3.862904 3.389479 14 H 6.899880 5.737878 3.856677 3.388009 2.150445 15 H 7.461236 6.201644 3.391442 2.149398 1.083398 16 H 6.371736 5.368177 2.146645 1.083504 2.149232 17 H 4.214066 3.720781 1.084493 2.145954 3.388305 18 H 3.078059 2.557534 3.895581 4.838582 4.853648 19 H 2.484991 3.070266 4.587816 5.799115 6.079606 20 Br 4.261084 4.734936 3.823948 4.963814 5.330359 21 H 2.454353 2.775034 2.568533 3.958097 4.772248 11 12 13 14 15 11 C 0.000000 12 C 1.387489 0.000000 13 H 2.139900 1.083347 0.000000 14 H 1.083569 2.142409 2.458205 0.000000 15 H 2.152005 3.393062 4.282025 2.478963 0.000000 16 H 3.390075 3.863238 4.946387 4.287333 2.480100 17 H 3.857607 3.386543 4.286472 4.941136 4.284471 18 H 3.925092 2.683960 2.273812 4.434664 5.843861 19 H 5.255838 3.884957 3.486748 5.860172 7.137066 20 Br 4.700436 3.485077 3.383230 5.397439 6.354628 21 H 4.553874 3.421251 3.797734 5.515603 5.833772 16 17 18 19 20 16 H 0.000000 17 H 2.466537 0.000000 18 H 5.821505 4.394646 0.000000 19 H 6.707607 4.764756 1.750821 0.000000 20 Br 5.801037 3.985346 3.447348 2.778214 0.000000 21 H 4.620235 2.295399 3.029424 2.696035 2.488494 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2971612 0.5983620 0.4874474 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 738.8989664048 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.24D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.002832 -0.007989 -0.028152 Rot= 0.999977 0.005482 0.000998 0.003909 Ang= 0.78 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83346777 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000976917 -0.002553004 0.001648903 2 6 0.001547837 0.002740713 -0.002962221 3 6 -0.001128312 0.001294074 0.003355572 4 6 0.000363370 -0.001998099 -0.002256960 5 1 0.000011173 0.000019376 0.000019311 6 1 0.000017913 0.000015750 0.000018257 7 1 -0.000006725 0.000016876 -0.000033412 8 6 0.000085012 0.000064946 0.000084046 9 6 0.000015005 -0.000023695 -0.000092542 10 6 -0.000035080 -0.000006855 0.000011056 11 6 -0.000075068 -0.000057264 -0.000020098 12 6 0.000029367 0.000034857 0.000100308 13 1 0.000002536 0.000012692 0.000008459 14 1 0.000021319 0.000012854 0.000028415 15 1 -0.000005778 -0.000007426 -0.000009065 16 1 0.000003965 0.000004930 -0.000007601 17 1 -0.000002576 -0.000009744 -0.000013427 18 1 0.000130028 0.000181491 -0.000003173 19 1 -0.000038398 0.000147046 0.000103029 20 35 0.000115720 -0.000125853 0.000011308 21 1 -0.000074390 0.000236334 0.000009837 ------------------------------------------------------------------- Cartesian Forces: Max 0.003355572 RMS 0.000913128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002834223 RMS 0.000471179 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 45 out of 61 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= -6.83D-04 DEPred=-6.94D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 1.4283D+00 8.1039D-01 Trust test= 9.84D-01 RLast= 2.70D-01 DXMaxT set to 8.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00273 0.00284 0.01253 0.01653 0.02037 Eigenvalues --- 0.02060 0.02184 0.02244 0.02307 0.02562 Eigenvalues --- 0.02714 0.02858 0.03388 0.04276 0.05178 Eigenvalues --- 0.05387 0.05544 0.07626 0.10115 0.11157 Eigenvalues --- 0.11790 0.12587 0.13983 0.14434 0.15222 Eigenvalues --- 0.15398 0.15865 0.15918 0.16213 0.17044 Eigenvalues --- 0.20722 0.21056 0.21690 0.22021 0.22363 Eigenvalues --- 0.22830 0.27170 0.29694 0.31525 0.32878 Eigenvalues --- 0.33772 0.34566 0.34730 0.34895 0.35264 Eigenvalues --- 0.35276 0.35443 0.35577 0.35588 0.35651 Eigenvalues --- 0.35965 0.42495 0.42647 0.46046 0.47295 Eigenvalues --- 0.483121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.68435615D-06 EMin= 2.72842650D-03 Quartic linear search produced a step of 0.05123. Iteration 1 RMS(Cart)= 0.00382588 RMS(Int)= 0.00001154 Iteration 2 RMS(Cart)= 0.00000890 RMS(Int)= 0.00000935 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000935 Iteration 1 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83382 -0.00006 0.00002 -0.00018 -0.00016 2.83366 R2 2.63854 -0.00006 0.00001 -0.00009 -0.00007 2.63847 R3 2.64277 -0.00008 0.00000 -0.00017 -0.00017 2.64260 R4 2.90031 -0.00016 -0.00026 -0.00048 -0.00074 2.89957 R5 3.85981 -0.00014 -0.00002 0.00081 0.00079 3.86060 R6 2.05265 0.00001 0.00001 -0.00011 -0.00009 2.05256 R7 2.89781 -0.00012 0.00003 -0.00037 -0.00033 2.89748 R8 2.06118 0.00004 -0.00001 -0.00009 -0.00009 2.06109 R9 2.05892 0.00015 -0.00000 0.00052 0.00051 2.05943 R10 2.06355 0.00001 -0.00001 0.00006 0.00005 2.06361 R11 2.06483 0.00001 -0.00002 0.00003 0.00001 2.06484 R12 2.06561 0.00000 -0.00003 0.00007 0.00003 2.06564 R13 2.62907 0.00008 -0.00001 0.00016 0.00015 2.62922 R14 2.04939 -0.00001 0.00000 -0.00003 -0.00002 2.04937 R15 2.62546 -0.00005 0.00000 -0.00014 -0.00013 2.62533 R16 2.04753 -0.00001 0.00000 -0.00001 -0.00001 2.04751 R17 2.63288 -0.00001 -0.00000 0.00001 0.00000 2.63288 R18 2.04733 0.00001 -0.00000 0.00003 0.00003 2.04735 R19 2.62197 0.00005 -0.00000 0.00013 0.00013 2.62210 R20 2.04765 -0.00001 -0.00000 -0.00002 -0.00002 2.04762 R21 2.04723 0.00001 -0.00001 -0.00003 -0.00003 2.04720 A1 2.08418 0.00005 -0.00002 0.00013 0.00011 2.08429 A2 2.12974 -0.00006 0.00003 -0.00013 -0.00010 2.12964 A3 2.06917 0.00002 -0.00001 -0.00001 -0.00002 2.06915 A4 2.03361 -0.00027 -0.00001 -0.00089 -0.00093 2.03268 A5 1.88784 0.00124 -0.00200 0.00090 -0.00111 1.88673 A6 1.92361 -0.00095 0.00200 0.00049 0.00248 1.92609 A7 1.90951 -0.00002 -0.00030 -0.00185 -0.00218 1.90734 A8 1.92763 0.00013 0.00010 0.00263 0.00270 1.93033 A9 1.76145 -0.00007 0.00021 -0.00142 -0.00118 1.76026 A10 1.94210 0.00005 -0.00010 0.00054 0.00041 1.94251 A11 1.91812 0.00010 0.00002 0.00193 0.00193 1.92005 A12 1.91309 -0.00013 -0.00006 -0.00203 -0.00212 1.91097 A13 1.92739 -0.00113 0.00223 0.00012 0.00235 1.92974 A14 1.89665 0.00117 -0.00215 0.00019 -0.00196 1.89468 A15 1.86473 -0.00003 0.00007 -0.00085 -0.00075 1.86398 A16 1.92884 -0.00000 -0.00005 0.00002 -0.00003 1.92881 A17 1.93513 0.00000 -0.00001 -0.00035 -0.00035 1.93477 A18 1.95139 -0.00005 0.00005 0.00026 0.00031 1.95170 A19 1.88223 -0.00001 0.00002 -0.00033 -0.00032 1.88192 A20 1.87882 0.00003 0.00000 0.00018 0.00018 1.87900 A21 1.88492 0.00003 -0.00002 0.00022 0.00020 1.88512 A22 2.11037 -0.00000 0.00001 0.00010 0.00011 2.11048 A23 2.08428 0.00002 -0.00001 -0.00007 -0.00009 2.08420 A24 2.08853 -0.00001 0.00000 -0.00002 -0.00002 2.08851 A25 2.09410 0.00001 -0.00001 0.00001 0.00000 2.09410 A26 2.09100 0.00000 0.00000 0.00002 0.00003 2.09103 A27 2.09809 -0.00001 0.00000 -0.00003 -0.00003 2.09806 A28 2.08770 -0.00004 0.00001 -0.00021 -0.00020 2.08750 A29 2.09851 0.00002 -0.00000 0.00016 0.00016 2.09867 A30 2.09698 0.00002 -0.00000 0.00004 0.00004 2.09702 A31 2.09951 0.00003 -0.00000 0.00025 0.00025 2.09976 A32 2.09418 0.00002 -0.00001 0.00010 0.00009 2.09426 A33 2.08950 -0.00005 0.00001 -0.00035 -0.00034 2.08916 A34 2.10550 -0.00002 0.00000 -0.00014 -0.00014 2.10536 A35 2.09176 -0.00000 0.00001 0.00021 0.00022 2.09199 A36 2.08569 0.00002 -0.00002 -0.00007 -0.00009 2.08560 D1 2.24991 -0.00056 0.00088 0.00413 0.00501 2.25493 D2 -1.87468 0.00024 -0.00123 0.00175 0.00054 -1.87414 D3 0.03597 0.00033 -0.00097 0.00077 -0.00022 0.03574 D4 -0.87626 -0.00055 0.00090 0.00431 0.00521 -0.87105 D5 1.28233 0.00024 -0.00121 0.00193 0.00074 1.28307 D6 -3.09021 0.00034 -0.00095 0.00095 -0.00002 -3.09023 D7 -3.11862 -0.00000 0.00002 -0.00009 -0.00007 -3.11869 D8 0.02402 0.00000 0.00002 -0.00000 0.00002 0.02404 D9 0.00809 -0.00001 0.00000 -0.00027 -0.00027 0.00783 D10 -3.13245 -0.00000 0.00001 -0.00018 -0.00017 -3.13263 D11 3.12297 -0.00001 -0.00003 -0.00012 -0.00015 3.12282 D12 -0.04228 -0.00000 -0.00007 -0.00025 -0.00033 -0.04261 D13 -0.00333 0.00000 -0.00001 0.00006 0.00005 -0.00328 D14 3.11460 0.00000 -0.00006 -0.00008 -0.00013 3.11447 D15 -1.67551 0.00283 0.00000 0.00000 0.00000 -1.67551 D16 0.46494 0.00150 0.00276 0.00186 0.00461 0.46956 D17 2.50933 0.00143 0.00283 0.00076 0.00358 2.51291 D18 2.46028 0.00138 0.00298 0.00099 0.00396 2.46424 D19 -1.68245 0.00004 0.00574 0.00284 0.00858 -1.67387 D20 0.36193 -0.00002 0.00580 0.00174 0.00755 0.36948 D21 0.53644 0.00141 0.00283 0.00230 0.00513 0.54157 D22 2.67690 0.00007 0.00559 0.00416 0.00975 2.68665 D23 -1.56190 0.00000 0.00566 0.00306 0.00871 -1.55319 D24 3.11480 -0.00042 0.00089 0.00144 0.00233 3.11713 D25 -1.08223 -0.00043 0.00087 0.00082 0.00169 -1.08054 D26 1.02230 -0.00042 0.00088 0.00103 0.00191 1.02421 D27 0.97969 0.00022 -0.00057 -0.00148 -0.00207 0.97762 D28 3.06585 0.00020 -0.00059 -0.00210 -0.00271 3.06314 D29 -1.11281 0.00021 -0.00058 -0.00189 -0.00248 -1.11529 D30 -1.06036 0.00021 -0.00073 -0.00062 -0.00133 -1.06169 D31 1.02580 0.00020 -0.00074 -0.00125 -0.00197 1.02383 D32 3.13033 0.00021 -0.00073 -0.00103 -0.00175 3.12858 D33 -0.00652 0.00001 0.00001 0.00025 0.00026 -0.00626 D34 3.13759 0.00001 0.00001 0.00019 0.00020 3.13779 D35 3.13402 0.00000 0.00000 0.00016 0.00017 3.13419 D36 -0.00505 0.00000 0.00001 0.00010 0.00010 -0.00495 D37 0.00006 -0.00000 -0.00001 -0.00002 -0.00003 0.00003 D38 -3.13797 -0.00000 0.00001 -0.00014 -0.00013 -3.13809 D39 3.13912 0.00000 -0.00001 0.00005 0.00003 3.13916 D40 0.00109 -0.00000 0.00001 -0.00007 -0.00006 0.00103 D41 0.00465 -0.00001 0.00001 -0.00019 -0.00018 0.00447 D42 -3.13313 -0.00001 0.00003 -0.00023 -0.00020 -3.13334 D43 -3.14050 -0.00000 -0.00001 -0.00007 -0.00009 -3.14059 D44 0.00490 -0.00000 0.00001 -0.00012 -0.00011 0.00479 D45 -0.00299 0.00001 0.00000 0.00017 0.00017 -0.00282 D46 -3.12101 0.00000 0.00005 0.00030 0.00035 -3.12066 D47 3.13480 0.00000 -0.00002 0.00021 0.00020 3.13500 D48 0.01678 0.00000 0.00003 0.00034 0.00037 0.01715 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.013897 0.001800 NO RMS Displacement 0.003825 0.001200 NO Predicted change in Energy=-4.021949D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219307 0.319174 -0.333396 2 6 0 0.628209 1.004462 0.936134 3 6 0 2.055217 0.733264 1.430543 4 6 0 2.078323 -0.385960 2.478280 5 1 0 3.101772 -0.585228 2.802837 6 1 0 1.496467 -0.105759 3.359673 7 1 0 1.667531 -1.319416 2.084886 8 6 0 -0.974445 -0.404110 -0.368569 9 6 0 -1.370530 -1.074444 -1.521629 10 6 0 -0.577758 -1.023424 -2.661352 11 6 0 0.611994 -0.298701 -2.640331 12 6 0 1.007565 0.364604 -1.487568 13 1 0 1.925270 0.940281 -1.491694 14 1 0 1.231312 -0.248347 -3.528027 15 1 0 -0.883716 -1.541144 -3.562540 16 1 0 -2.298791 -1.633247 -1.527778 17 1 0 -1.600681 -0.441738 0.516027 18 1 0 2.700837 0.482690 0.587946 19 1 0 2.462174 1.638388 1.880886 20 35 0 0.372850 3.015460 0.682588 21 1 0 -0.093348 0.804224 1.722911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499509 0.000000 3 C 2.579441 1.534386 0.000000 4 C 3.443642 2.532650 1.533280 0.000000 5 H 4.354596 3.482845 2.171840 1.092014 0.000000 6 H 3.930707 2.803569 2.176626 1.092667 1.765492 7 H 3.260431 2.792889 2.189054 1.093091 1.763954 8 C 1.396216 2.500965 3.702603 4.174238 5.167801 9 C 2.425211 3.789117 4.870202 5.326149 6.240338 10 C 2.803081 4.302161 5.173212 5.820390 6.602146 11 C 2.420315 3.806521 4.440705 5.325214 5.992426 12 C 1.398402 2.535283 3.122316 4.175861 4.867798 13 H 2.153541 2.753332 2.932441 4.188440 4.706838 14 H 3.398809 4.675682 5.121503 6.067296 6.609989 15 H 3.886492 5.385545 6.224238 6.826392 7.570728 16 H 3.402839 4.647117 5.771431 6.063279 7.001332 17 H 2.147757 2.689970 3.947475 4.169966 5.230980 18 H 2.652093 2.165472 1.090679 2.171505 2.491373 19 H 3.416698 2.158204 1.089804 2.145275 2.490692 20 Br 2.885439 2.042941 2.932272 4.207470 4.990734 21 H 2.135749 1.086167 2.169527 2.589068 3.647686 6 7 8 9 10 6 H 0.000000 7 H 1.768419 0.000000 8 C 4.482655 3.719847 0.000000 9 C 5.743268 4.721946 1.391323 0.000000 10 C 6.434070 5.258870 2.407855 1.389266 0.000000 11 C 6.067912 4.948100 2.772869 2.404927 1.393261 12 C 4.894488 4.004236 2.402383 2.779812 2.411979 13 H 4.981348 4.238464 3.387793 3.862940 3.389600 14 H 6.894276 5.730817 3.856398 3.387868 2.150489 15 H 7.459399 6.200923 3.391539 2.149446 1.083413 16 H 6.373725 5.374155 2.146727 1.083498 2.149146 17 H 4.218000 3.729992 1.084480 2.146002 3.388283 18 H 3.078838 2.560495 3.899876 4.842623 4.855461 19 H 2.482227 3.069475 4.587177 5.798809 6.079339 20 Br 4.262782 4.736432 3.822773 4.962384 5.328994 21 H 2.456536 2.782367 2.571126 3.960760 4.774591 11 12 13 14 15 11 C 0.000000 12 C 1.387556 0.000000 13 H 2.139892 1.083329 0.000000 14 H 1.083556 2.142252 2.457858 0.000000 15 H 2.152041 3.393277 4.282087 2.479084 0.000000 16 H 3.389905 3.863291 4.946417 4.287257 2.480157 17 H 3.857328 3.386374 4.286402 4.940845 4.284558 18 H 3.923724 2.681208 2.266230 4.431157 5.845636 19 H 5.255177 3.883928 3.485673 5.859278 7.136897 20 Br 4.699217 3.484175 3.382881 5.396172 6.353165 21 H 4.555418 3.422346 3.798291 5.516791 5.836217 16 17 18 19 20 16 H 0.000000 17 H 2.466614 0.000000 18 H 5.826642 4.400317 0.000000 19 H 6.707412 4.764090 1.750512 0.000000 20 Br 5.799470 3.984317 3.441425 2.774441 0.000000 21 H 4.623010 2.298052 3.032985 2.692858 2.487806 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2974070 0.5986232 0.4876906 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 739.0064710799 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.24D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.000602 -0.000909 -0.000051 Rot= 1.000000 0.000089 0.000010 0.000123 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83347159 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001159674 -0.002680136 0.001808928 2 6 0.001825684 0.003052220 -0.003491972 3 6 -0.001103393 0.001778434 0.004040354 4 6 0.000410396 -0.002195672 -0.002332031 5 1 -0.000001716 0.000001445 -0.000004451 6 1 0.000000763 -0.000001731 -0.000004998 7 1 0.000000171 0.000005954 -0.000002892 8 6 0.000022593 0.000021422 0.000036556 9 6 -0.000008171 -0.000007798 -0.000006099 10 6 0.000021728 0.000012850 0.000002417 11 6 -0.000015641 -0.000009048 -0.000011291 12 6 -0.000005049 -0.000012626 -0.000022112 13 1 -0.000006333 0.000003869 -0.000001579 14 1 0.000010664 0.000007831 0.000005756 15 1 -0.000004367 -0.000001872 0.000003454 16 1 -0.000000752 0.000002796 0.000002650 17 1 -0.000012510 -0.000013826 -0.000009147 18 1 -0.000014161 0.000016331 -0.000004100 19 1 0.000016254 0.000021663 -0.000000495 20 35 0.000000499 0.000012780 -0.000009982 21 1 0.000023016 -0.000014887 0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.004040354 RMS 0.001037267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003069290 RMS 0.000505534 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 45 out of 61 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= -3.82D-06 DEPred=-4.02D-06 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 1.4283D+00 6.7917D-02 Trust test= 9.51D-01 RLast= 2.26D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00273 0.00287 0.01251 0.01653 0.02036 Eigenvalues --- 0.02060 0.02184 0.02244 0.02307 0.02563 Eigenvalues --- 0.02714 0.02858 0.03387 0.04247 0.05176 Eigenvalues --- 0.05386 0.05545 0.07620 0.10117 0.11292 Eigenvalues --- 0.11952 0.12587 0.13974 0.14433 0.15228 Eigenvalues --- 0.15349 0.15863 0.15930 0.16280 0.17119 Eigenvalues --- 0.20812 0.21149 0.21661 0.22024 0.22447 Eigenvalues --- 0.22847 0.27135 0.29664 0.31556 0.32937 Eigenvalues --- 0.33774 0.34557 0.34727 0.34864 0.35219 Eigenvalues --- 0.35301 0.35444 0.35577 0.35588 0.35651 Eigenvalues --- 0.35980 0.42500 0.42657 0.46025 0.47299 Eigenvalues --- 0.483471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.49249753D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96119 0.03881 Iteration 1 RMS(Cart)= 0.00094720 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83366 0.00001 0.00001 -0.00001 -0.00000 2.83366 R2 2.63847 -0.00001 0.00000 -0.00003 -0.00003 2.63844 R3 2.64260 0.00001 0.00001 0.00001 0.00002 2.64262 R4 2.89957 -0.00003 0.00003 -0.00020 -0.00017 2.89940 R5 3.86060 0.00001 -0.00003 0.00014 0.00011 3.86071 R6 2.05256 -0.00001 0.00000 -0.00003 -0.00002 2.05253 R7 2.89748 0.00000 0.00001 -0.00004 -0.00003 2.89745 R8 2.06109 -0.00001 0.00000 -0.00000 0.00000 2.06109 R9 2.05943 0.00002 -0.00002 0.00011 0.00009 2.05952 R10 2.06361 -0.00000 -0.00000 -0.00001 -0.00002 2.06359 R11 2.06484 -0.00000 -0.00000 -0.00001 -0.00001 2.06483 R12 2.06564 -0.00000 -0.00000 -0.00001 -0.00001 2.06563 R13 2.62922 0.00001 -0.00001 0.00004 0.00004 2.62926 R14 2.04937 0.00000 0.00000 -0.00000 -0.00000 2.04937 R15 2.62533 0.00001 0.00001 -0.00000 0.00000 2.62533 R16 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 R17 2.63288 -0.00001 -0.00000 -0.00002 -0.00002 2.63286 R18 2.04735 -0.00000 -0.00000 0.00000 -0.00000 2.04735 R19 2.62210 -0.00001 -0.00000 -0.00002 -0.00003 2.62207 R20 2.04762 0.00000 0.00000 0.00000 0.00000 2.04763 R21 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 2.08429 -0.00002 -0.00000 -0.00008 -0.00008 2.08420 A2 2.12964 0.00002 0.00000 0.00006 0.00007 2.12971 A3 2.06915 -0.00000 0.00000 0.00002 0.00002 2.06917 A4 2.03268 0.00007 0.00004 0.00017 0.00021 2.03288 A5 1.88673 0.00112 0.00004 -0.00013 -0.00009 1.88664 A6 1.92609 -0.00112 -0.00010 0.00007 -0.00002 1.92607 A7 1.90734 0.00011 0.00008 -0.00009 -0.00001 1.90733 A8 1.93033 -0.00013 -0.00010 -0.00014 -0.00024 1.93009 A9 1.76026 0.00001 0.00005 0.00010 0.00015 1.76041 A10 1.94251 0.00004 -0.00002 0.00023 0.00021 1.94272 A11 1.92005 0.00002 -0.00008 -0.00017 -0.00025 1.91980 A12 1.91097 -0.00003 0.00008 -0.00004 0.00004 1.91101 A13 1.92974 -0.00122 -0.00009 0.00022 0.00013 1.92987 A14 1.89468 0.00123 0.00008 -0.00006 0.00002 1.89470 A15 1.86398 -0.00001 0.00003 -0.00019 -0.00016 1.86382 A16 1.92881 -0.00000 0.00000 -0.00004 -0.00004 1.92877 A17 1.93477 0.00000 0.00001 -0.00001 0.00000 1.93477 A18 1.95170 -0.00001 -0.00001 -0.00003 -0.00004 1.95166 A19 1.88192 0.00000 0.00001 0.00004 0.00005 1.88197 A20 1.87900 0.00000 -0.00001 0.00003 0.00002 1.87902 A21 1.88512 0.00000 -0.00001 0.00002 0.00001 1.88512 A22 2.11048 -0.00001 -0.00000 -0.00005 -0.00005 2.11043 A23 2.08420 0.00002 0.00000 0.00017 0.00017 2.08437 A24 2.08851 -0.00002 0.00000 -0.00012 -0.00012 2.08838 A25 2.09410 0.00000 -0.00000 0.00002 0.00002 2.09412 A26 2.09103 -0.00001 -0.00000 -0.00003 -0.00003 2.09100 A27 2.09806 0.00000 0.00000 0.00001 0.00001 2.09807 A28 2.08750 0.00000 0.00001 0.00001 0.00002 2.08752 A29 2.09867 -0.00001 -0.00001 -0.00005 -0.00006 2.09861 A30 2.09702 0.00000 -0.00000 0.00004 0.00004 2.09705 A31 2.09976 -0.00001 -0.00001 -0.00003 -0.00004 2.09972 A32 2.09426 0.00002 -0.00000 0.00011 0.00011 2.09437 A33 2.08916 -0.00001 0.00001 -0.00008 -0.00007 2.08909 A34 2.10536 0.00001 0.00001 0.00003 0.00003 2.10539 A35 2.09199 -0.00001 -0.00001 -0.00005 -0.00006 2.09192 A36 2.08560 -0.00000 0.00000 0.00002 0.00003 2.08563 D1 2.25493 -0.00075 -0.00019 -0.00135 -0.00155 2.25338 D2 -1.87414 0.00035 -0.00002 -0.00146 -0.00148 -1.87562 D3 0.03574 0.00039 0.00001 -0.00137 -0.00136 0.03438 D4 -0.87105 -0.00075 -0.00020 -0.00119 -0.00139 -0.87244 D5 1.28307 0.00035 -0.00003 -0.00130 -0.00133 1.28175 D6 -3.09023 0.00039 0.00000 -0.00121 -0.00120 -3.09144 D7 -3.11869 -0.00000 0.00000 0.00009 0.00009 -3.11860 D8 0.02404 -0.00000 -0.00000 0.00011 0.00011 0.02415 D9 0.00783 -0.00000 0.00001 -0.00007 -0.00006 0.00777 D10 -3.13263 -0.00000 0.00001 -0.00005 -0.00004 -3.13267 D11 3.12282 0.00000 0.00001 -0.00014 -0.00013 3.12269 D12 -0.04261 -0.00000 0.00001 -0.00027 -0.00026 -0.04287 D13 -0.00328 -0.00000 -0.00000 0.00003 0.00003 -0.00326 D14 3.11447 -0.00000 0.00001 -0.00011 -0.00010 3.11437 D15 -1.67551 0.00307 -0.00000 0.00000 -0.00000 -1.67551 D16 0.46956 0.00156 -0.00018 0.00032 0.00014 0.46970 D17 2.51291 0.00154 -0.00014 -0.00004 -0.00018 2.51273 D18 2.46424 0.00144 -0.00015 0.00013 -0.00003 2.46421 D19 -1.67387 -0.00007 -0.00033 0.00044 0.00011 -1.67376 D20 0.36948 -0.00009 -0.00029 0.00009 -0.00021 0.36927 D21 0.54157 0.00144 -0.00020 0.00013 -0.00007 0.54150 D22 2.68665 -0.00007 -0.00038 0.00044 0.00006 2.68671 D23 -1.55319 -0.00009 -0.00034 0.00008 -0.00026 -1.55344 D24 3.11713 -0.00053 -0.00009 -0.00015 -0.00024 3.11688 D25 -1.08054 -0.00052 -0.00007 -0.00014 -0.00020 -1.08075 D26 1.02421 -0.00053 -0.00007 -0.00015 -0.00022 1.02399 D27 0.97762 0.00027 0.00008 -0.00024 -0.00016 0.97746 D28 3.06314 0.00027 0.00011 -0.00023 -0.00012 3.06302 D29 -1.11529 0.00027 0.00010 -0.00024 -0.00014 -1.11543 D30 -1.06169 0.00025 0.00005 -0.00010 -0.00005 -1.06174 D31 1.02383 0.00025 0.00008 -0.00008 -0.00001 1.02382 D32 3.12858 0.00025 0.00007 -0.00009 -0.00003 3.12855 D33 -0.00626 0.00000 -0.00001 0.00007 0.00006 -0.00620 D34 3.13779 0.00000 -0.00001 0.00010 0.00009 3.13788 D35 3.13419 0.00000 -0.00001 0.00005 0.00005 3.13423 D36 -0.00495 0.00000 -0.00000 0.00008 0.00007 -0.00487 D37 0.00003 -0.00000 0.00000 -0.00003 -0.00003 -0.00000 D38 -3.13809 -0.00000 0.00001 -0.00001 -0.00000 -3.13809 D39 3.13916 -0.00000 -0.00000 -0.00006 -0.00006 3.13910 D40 0.00103 -0.00000 0.00000 -0.00003 -0.00003 0.00100 D41 0.00447 0.00000 0.00001 -0.00001 -0.00000 0.00447 D42 -3.13334 0.00000 0.00001 -0.00000 0.00001 -3.13333 D43 -3.14059 0.00000 0.00000 -0.00004 -0.00003 -3.14062 D44 0.00479 -0.00000 0.00000 -0.00003 -0.00003 0.00477 D45 -0.00282 -0.00000 -0.00001 0.00001 0.00000 -0.00281 D46 -3.12066 0.00000 -0.00001 0.00015 0.00013 -3.12053 D47 3.13500 0.00000 -0.00001 0.00000 -0.00000 3.13499 D48 0.01715 0.00000 -0.00001 0.00014 0.00012 0.01728 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003032 0.001800 NO RMS Displacement 0.000947 0.001200 YES Predicted change in Energy=-6.105347D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219528 0.319402 -0.333674 2 6 0 0.628617 1.004664 0.935807 3 6 0 2.055208 0.732825 1.430784 4 6 0 2.077630 -0.386096 2.478837 5 1 0 3.100956 -0.585819 2.803475 6 1 0 1.495859 -0.105332 3.360098 7 1 0 1.666344 -1.319415 2.085645 8 6 0 -0.973777 -0.404615 -0.368305 9 6 0 -1.369992 -1.075058 -1.521281 10 6 0 -0.577781 -1.023458 -2.661370 11 6 0 0.611538 -0.298027 -2.640863 12 6 0 1.007214 0.365403 -1.488227 13 1 0 1.924495 0.941751 -1.492716 14 1 0 1.230475 -0.247158 -3.528797 15 1 0 -0.883908 -1.541280 -3.562441 16 1 0 -2.297945 -1.634375 -1.527053 17 1 0 -1.599659 -0.442825 0.516514 18 1 0 2.700824 0.481839 0.588305 19 1 0 2.462623 1.637911 1.880905 20 35 0 0.374454 3.015800 0.681687 21 1 0 -0.093142 0.804891 1.722500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499507 0.000000 3 C 2.579526 1.534295 0.000000 4 C 3.443906 2.532744 1.533265 0.000000 5 H 4.354739 3.482855 2.171794 1.092005 0.000000 6 H 3.931077 2.803816 2.176610 1.092660 1.765512 7 H 3.260691 2.792911 2.189006 1.093087 1.763960 8 C 1.396200 2.500888 3.702059 4.173444 5.166862 9 C 2.425181 3.789059 4.869818 5.325572 6.239571 10 C 2.803059 4.302134 5.173286 5.820581 6.602209 11 C 2.420333 3.806556 4.441301 5.326210 5.993400 12 C 1.398413 2.535337 3.123126 4.177097 4.869013 13 H 2.153511 2.753359 2.933870 4.190449 4.709011 14 H 3.398797 4.675681 5.122304 6.068661 6.611434 15 H 3.886470 5.385518 6.224328 6.826580 7.570795 16 H 3.402803 4.647039 5.770821 6.062261 7.000077 17 H 2.147847 2.690027 3.946656 4.168499 5.229380 18 H 2.652030 2.165213 1.090681 2.171588 2.491380 19 H 3.416768 2.158191 1.089851 2.145308 2.490698 20 Br 2.885399 2.042999 2.932244 4.207548 4.990737 21 H 2.135723 1.086154 2.169263 2.588967 3.647581 6 7 8 9 10 6 H 0.000000 7 H 1.768415 0.000000 8 C 4.482148 3.718732 0.000000 9 C 5.742938 4.721120 1.391343 0.000000 10 C 6.434362 5.259072 2.407889 1.389267 0.000000 11 C 6.068829 4.949316 2.772923 2.404933 1.393251 12 C 4.895572 4.005700 2.402390 2.779771 2.411930 13 H 4.982963 4.240776 3.387769 3.862897 3.389569 14 H 6.895464 5.732511 3.856453 3.387915 2.150549 15 H 7.459677 6.201120 3.391547 2.149412 1.083413 16 H 6.373003 5.372744 2.146725 1.083496 2.149153 17 H 4.216883 3.727917 1.084478 2.145944 3.388262 18 H 3.078887 2.560604 3.899178 4.842089 4.855466 19 H 2.482245 3.069488 4.586905 5.798621 6.079408 20 Br 4.262968 4.736472 3.823539 4.962991 5.329014 21 H 2.456656 2.782147 2.570970 3.960640 4.774521 11 12 13 14 15 11 C 0.000000 12 C 1.387541 0.000000 13 H 2.139894 1.083329 0.000000 14 H 1.083558 2.142196 2.457803 0.000000 15 H 2.152055 3.393250 4.282094 2.479214 0.000000 16 H 3.389909 3.863249 4.946372 4.287318 2.480114 17 H 3.857381 3.386444 4.286457 4.940899 4.284481 18 H 3.924390 2.682137 2.268227 4.432143 5.845683 19 H 5.255545 3.884397 3.486480 5.859740 7.136984 20 Br 4.698617 3.483320 3.381174 5.395169 6.353195 21 H 4.555430 3.422382 3.798316 5.516783 5.836132 16 17 18 19 20 16 H 0.000000 17 H 2.466488 0.000000 18 H 5.825872 4.399353 0.000000 19 H 6.707088 4.763733 1.750445 0.000000 20 Br 5.800377 3.985786 3.441174 2.774374 0.000000 21 H 4.622853 2.297997 3.032657 2.692759 2.487982 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2974042 0.5986316 0.4876667 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 739.0054186920 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.24D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.000443 0.000509 -0.000311 Rot= 1.000000 0.000089 0.000015 0.000165 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83347164 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001149253 -0.002696806 0.001824417 2 6 0.001778430 0.003080516 -0.003466617 3 6 -0.001026735 0.001819536 0.003999310 4 6 0.000398053 -0.002195477 -0.002350824 5 1 -0.000000069 0.000000222 -0.000000171 6 1 -0.000000457 -0.000000361 -0.000000986 7 1 0.000001223 0.000000175 0.000000141 8 6 0.000006102 0.000007617 0.000005371 9 6 0.000000484 -0.000003386 -0.000005105 10 6 0.000001208 0.000001090 0.000000428 11 6 -0.000004205 -0.000002476 -0.000004056 12 6 0.000000061 -0.000000411 0.000000023 13 1 0.000001127 0.000001127 0.000001484 14 1 0.000002273 0.000002592 0.000001804 15 1 -0.000001010 -0.000000714 0.000000565 16 1 -0.000000145 0.000000027 0.000000413 17 1 -0.000002240 -0.000003088 -0.000001878 18 1 0.000003648 -0.000003034 -0.000000786 19 1 -0.000003015 -0.000000992 -0.000004008 20 35 -0.000000726 -0.000004282 0.000002518 21 1 -0.000004754 -0.000001874 -0.000002045 ------------------------------------------------------------------- Cartesian Forces: Max 0.003999310 RMS 0.001034765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003072087 RMS 0.000505863 Search for a local minimum. Step number 4 out of a maximum of 115 on scan point 45 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.19D-08 DEPred=-6.11D-08 R= 8.51D-01 Trust test= 8.51D-01 RLast= 3.55D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00278 0.00310 0.01269 0.01653 0.02035 Eigenvalues --- 0.02059 0.02184 0.02246 0.02308 0.02568 Eigenvalues --- 0.02714 0.02858 0.03399 0.04229 0.05168 Eigenvalues --- 0.05387 0.05546 0.07580 0.10139 0.11348 Eigenvalues --- 0.12090 0.12588 0.13745 0.14432 0.14950 Eigenvalues --- 0.15255 0.15861 0.15963 0.16400 0.17176 Eigenvalues --- 0.20755 0.21288 0.21986 0.22069 0.22809 Eigenvalues --- 0.22976 0.27259 0.29683 0.31486 0.32868 Eigenvalues --- 0.33903 0.34569 0.34705 0.34939 0.35211 Eigenvalues --- 0.35309 0.35442 0.35576 0.35587 0.35651 Eigenvalues --- 0.35978 0.42487 0.42675 0.45967 0.47265 Eigenvalues --- 0.483451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.94212388D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.77849 0.21119 0.01032 Iteration 1 RMS(Cart)= 0.00019803 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83366 0.00000 0.00000 0.00001 0.00001 2.83367 R2 2.63844 -0.00000 0.00001 -0.00001 -0.00001 2.63843 R3 2.64262 0.00000 -0.00000 0.00001 0.00000 2.64262 R4 2.89940 0.00001 0.00005 0.00000 0.00005 2.89945 R5 3.86071 -0.00000 -0.00003 -0.00001 -0.00005 3.86066 R6 2.05253 0.00000 0.00001 -0.00000 0.00000 2.05254 R7 2.89745 0.00000 0.00001 -0.00000 0.00000 2.89746 R8 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R9 2.05952 -0.00000 -0.00002 0.00001 -0.00001 2.05951 R10 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R11 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R12 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R13 2.62926 0.00000 -0.00001 0.00002 0.00001 2.62926 R14 2.04937 -0.00000 0.00000 -0.00000 0.00000 2.04937 R15 2.62533 -0.00000 0.00000 -0.00000 -0.00000 2.62533 R16 2.04751 0.00000 0.00000 -0.00000 0.00000 2.04751 R17 2.63286 -0.00000 0.00000 -0.00001 -0.00000 2.63286 R18 2.04735 0.00000 -0.00000 0.00000 0.00000 2.04735 R19 2.62207 0.00000 0.00001 -0.00000 0.00000 2.62208 R20 2.04763 -0.00000 -0.00000 0.00000 -0.00000 2.04763 R21 2.04719 0.00000 0.00000 0.00000 0.00000 2.04720 A1 2.08420 0.00001 0.00002 0.00000 0.00002 2.08422 A2 2.12971 -0.00000 -0.00001 0.00000 -0.00001 2.12970 A3 2.06917 -0.00000 -0.00000 -0.00000 -0.00001 2.06916 A4 2.03288 -0.00001 -0.00004 0.00002 -0.00001 2.03287 A5 1.88664 0.00115 0.00003 -0.00001 0.00002 1.88666 A6 1.92607 -0.00111 -0.00002 -0.00002 -0.00004 1.92603 A7 1.90733 0.00012 0.00002 -0.00002 0.00001 1.90733 A8 1.93009 -0.00008 0.00003 -0.00000 0.00002 1.93011 A9 1.76041 -0.00001 -0.00002 0.00003 0.00000 1.76042 A10 1.94272 0.00001 -0.00005 0.00003 -0.00002 1.94271 A11 1.91980 0.00005 0.00003 -0.00001 0.00002 1.91983 A12 1.91101 -0.00003 0.00001 -0.00003 -0.00002 1.91099 A13 1.92987 -0.00123 -0.00005 0.00002 -0.00004 1.92983 A14 1.89470 0.00124 0.00002 0.00002 0.00004 1.89474 A15 1.86382 -0.00001 0.00004 -0.00004 0.00001 1.86383 A16 1.92877 0.00000 0.00001 -0.00001 0.00000 1.92878 A17 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A18 1.95166 0.00000 0.00001 -0.00001 -0.00001 1.95165 A19 1.88197 0.00000 -0.00001 0.00001 0.00000 1.88197 A20 1.87902 -0.00000 -0.00001 0.00001 -0.00000 1.87902 A21 1.88512 -0.00000 -0.00000 0.00000 -0.00000 1.88512 A22 2.11043 -0.00000 0.00001 -0.00001 -0.00000 2.11043 A23 2.08437 0.00000 -0.00004 0.00006 0.00002 2.08439 A24 2.08838 -0.00000 0.00003 -0.00005 -0.00002 2.08836 A25 2.09412 0.00000 -0.00000 0.00001 0.00001 2.09413 A26 2.09100 -0.00000 0.00001 -0.00002 -0.00001 2.09099 A27 2.09807 0.00000 -0.00000 0.00000 0.00000 2.09807 A28 2.08752 -0.00000 -0.00000 -0.00000 -0.00000 2.08751 A29 2.09861 -0.00000 0.00001 -0.00002 -0.00001 2.09860 A30 2.09705 0.00000 -0.00001 0.00002 0.00001 2.09706 A31 2.09972 -0.00000 0.00001 -0.00001 -0.00000 2.09971 A32 2.09437 0.00000 -0.00003 0.00005 0.00002 2.09440 A33 2.08909 -0.00000 0.00002 -0.00004 -0.00002 2.08907 A34 2.10539 0.00000 -0.00001 0.00002 0.00001 2.10540 A35 2.09192 -0.00000 0.00001 -0.00002 -0.00001 2.09192 A36 2.08563 0.00000 -0.00001 0.00000 -0.00000 2.08562 D1 2.25338 -0.00073 0.00029 0.00000 0.00030 2.25367 D2 -1.87562 0.00035 0.00032 -0.00001 0.00031 -1.87531 D3 0.03438 0.00039 0.00030 0.00001 0.00031 0.03469 D4 -0.87244 -0.00073 0.00025 0.00001 0.00027 -0.87217 D5 1.28175 0.00035 0.00029 -0.00000 0.00028 1.28203 D6 -3.09144 0.00039 0.00027 0.00001 0.00028 -3.09116 D7 -3.11860 0.00000 -0.00002 0.00000 -0.00002 -3.11861 D8 0.02415 0.00000 -0.00002 -0.00000 -0.00003 0.02413 D9 0.00777 0.00000 0.00002 -0.00000 0.00001 0.00778 D10 -3.13267 -0.00000 0.00001 -0.00001 0.00000 -3.13266 D11 3.12269 -0.00000 0.00003 -0.00001 0.00002 3.12271 D12 -0.04287 0.00000 0.00006 -0.00002 0.00004 -0.04282 D13 -0.00326 -0.00000 -0.00001 -0.00000 -0.00001 -0.00327 D14 3.11437 0.00000 0.00002 -0.00001 0.00001 3.11438 D15 -1.67551 0.00307 -0.00000 0.00000 -0.00000 -1.67551 D16 0.46970 0.00155 -0.00008 0.00004 -0.00004 0.46966 D17 2.51273 0.00155 0.00000 -0.00003 -0.00003 2.51270 D18 2.46421 0.00144 -0.00004 0.00001 -0.00002 2.46419 D19 -1.67376 -0.00008 -0.00011 0.00005 -0.00006 -1.67383 D20 0.36927 -0.00008 -0.00003 -0.00002 -0.00005 0.36922 D21 0.54150 0.00144 -0.00004 -0.00001 -0.00004 0.54146 D22 2.68671 -0.00008 -0.00011 0.00003 -0.00008 2.68662 D23 -1.55344 -0.00008 -0.00003 -0.00004 -0.00007 -1.55351 D24 3.11688 -0.00052 0.00003 0.00007 0.00010 3.11699 D25 -1.08075 -0.00052 0.00003 0.00008 0.00011 -1.08063 D26 1.02399 -0.00052 0.00003 0.00008 0.00011 1.02409 D27 0.97746 0.00027 0.00006 0.00005 0.00011 0.97757 D28 3.06302 0.00027 0.00006 0.00006 0.00012 3.06313 D29 -1.11543 0.00027 0.00006 0.00005 0.00011 -1.11532 D30 -1.06174 0.00025 0.00002 0.00007 0.00010 -1.06164 D31 1.02382 0.00025 0.00002 0.00008 0.00010 1.02393 D32 3.12855 0.00025 0.00002 0.00008 0.00010 3.12865 D33 -0.00620 -0.00000 -0.00002 0.00001 -0.00001 -0.00620 D34 3.13788 0.00000 -0.00002 0.00002 -0.00000 3.13788 D35 3.13423 0.00000 -0.00001 0.00001 0.00000 3.13424 D36 -0.00487 0.00000 -0.00002 0.00002 0.00001 -0.00487 D37 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 D38 -3.13809 -0.00000 0.00000 -0.00001 -0.00001 -3.13810 D39 3.13910 -0.00000 0.00001 -0.00002 -0.00001 3.13909 D40 0.00100 -0.00000 0.00001 -0.00002 -0.00001 0.00099 D41 0.00447 0.00000 0.00000 0.00000 0.00001 0.00447 D42 -3.13333 -0.00000 0.00000 -0.00001 -0.00001 -3.13334 D43 -3.14062 0.00000 0.00001 0.00000 0.00001 -3.14061 D44 0.00477 -0.00000 0.00001 -0.00001 -0.00000 0.00477 D45 -0.00281 -0.00000 -0.00000 0.00000 -0.00000 -0.00281 D46 -3.12053 -0.00000 -0.00003 0.00001 -0.00002 -3.12055 D47 3.13499 0.00000 -0.00000 0.00002 0.00001 3.13501 D48 0.01728 -0.00000 -0.00003 0.00002 -0.00001 0.01727 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000619 0.001800 YES RMS Displacement 0.000198 0.001200 YES Predicted change in Energy=-2.647304D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4995 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3962 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3984 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5343 -DE/DX = 0.0 ! ! R5 R(2,20) 2.043 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0862 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5333 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0907 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0899 -DE/DX = 0.0 ! ! R10 R(4,5) 1.092 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0931 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3913 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3933 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3875 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.416 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.0233 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.5547 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.4756 -DE/DX = 0.0 ! ! A5 A(1,2,20) 108.0966 -DE/DX = 0.0011 ! ! A6 A(1,2,21) 110.3555 -DE/DX = -0.0011 ! ! A7 A(3,2,20) 109.2817 -DE/DX = 0.0001 ! ! A8 A(3,2,21) 110.5859 -DE/DX = -0.0001 ! ! A9 A(20,2,21) 100.8641 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.3098 -DE/DX = 0.0 ! ! A11 A(2,3,18) 109.9965 -DE/DX = 0.0001 ! ! A12 A(2,3,19) 109.4927 -DE/DX = 0.0 ! ! A13 A(4,3,18) 110.5732 -DE/DX = -0.0012 ! ! A14 A(4,3,19) 108.5582 -DE/DX = 0.0012 ! ! A15 A(18,3,19) 106.789 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.5107 -DE/DX = 0.0 ! ! A17 A(3,4,6) 110.8544 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.8219 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.8289 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.6601 -DE/DX = 0.0 ! ! A21 A(6,4,7) 108.0097 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.9187 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.4256 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.6556 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.9843 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.8052 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.2104 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.6058 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2416 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1523 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.305 -DE/DX = 0.0 ! ! A32 A(10,11,14) 119.9988 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.6959 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6299 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.8584 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.4976 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 129.109 -DE/DX = -0.0007 ! ! D2 D(8,1,2,20) -107.4652 -DE/DX = 0.0003 ! ! D3 D(8,1,2,21) 1.9698 -DE/DX = 0.0004 ! ! D4 D(12,1,2,3) -49.987 -DE/DX = -0.0007 ! ! D5 D(12,1,2,20) 73.4387 -DE/DX = 0.0003 ! ! D6 D(12,1,2,21) -177.1263 -DE/DX = 0.0004 ! ! D7 D(2,1,8,9) -178.6826 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.3838 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.4449 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.4886 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 178.9169 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -2.4562 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.1867 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 178.4402 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -95.9998 -DE/DX = 0.0031 ! ! D16 D(1,2,3,18) 26.9116 -DE/DX = 0.0016 ! ! D17 D(1,2,3,19) 143.9688 -DE/DX = 0.0015 ! ! D18 D(20,2,3,4) 141.1891 -DE/DX = 0.0014 ! ! D19 D(20,2,3,18) -95.8996 -DE/DX = -0.0001 ! ! D20 D(20,2,3,19) 21.1577 -DE/DX = -0.0001 ! ! D21 D(21,2,3,4) 31.0256 -DE/DX = 0.0014 ! ! D22 D(21,2,3,18) 153.937 -DE/DX = -0.0001 ! ! D23 D(21,2,3,19) -89.0058 -DE/DX = -0.0001 ! ! D24 D(2,3,4,5) 178.5842 -DE/DX = -0.0005 ! ! D25 D(2,3,4,6) -61.9221 -DE/DX = -0.0005 ! ! D26 D(2,3,4,7) 58.6703 -DE/DX = -0.0005 ! ! D27 D(18,3,4,5) 56.0042 -DE/DX = 0.0003 ! ! D28 D(18,3,4,6) 175.4979 -DE/DX = 0.0003 ! ! D29 D(18,3,4,7) -63.9097 -DE/DX = 0.0003 ! ! D30 D(19,3,4,5) -60.8331 -DE/DX = 0.0002 ! ! D31 D(19,3,4,6) 58.6606 -DE/DX = 0.0002 ! ! D32 D(19,3,4,7) 179.253 -DE/DX = 0.0002 ! ! D33 D(1,8,9,10) -0.355 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.7874 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.5784 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.2792 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.0001 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.7996 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.857 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) 0.0575 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.2559 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.5265 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) -179.9444 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.2732 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) -0.1611 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.793 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.6219 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.99 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01798787 RMS(Int)= 0.00823183 Iteration 2 RMS(Cart)= 0.00020509 RMS(Int)= 0.00823083 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00823083 Iteration 1 RMS(Cart)= 0.01170090 RMS(Int)= 0.00533943 Iteration 2 RMS(Cart)= 0.00760591 RMS(Int)= 0.00591597 Iteration 3 RMS(Cart)= 0.00494012 RMS(Int)= 0.00679401 Iteration 4 RMS(Cart)= 0.00320717 RMS(Int)= 0.00750493 Iteration 5 RMS(Cart)= 0.00208153 RMS(Int)= 0.00800938 Iteration 6 RMS(Cart)= 0.00135074 RMS(Int)= 0.00835137 Iteration 7 RMS(Cart)= 0.00087642 RMS(Int)= 0.00857865 Iteration 8 RMS(Cart)= 0.00056862 RMS(Int)= 0.00872819 Iteration 9 RMS(Cart)= 0.00036890 RMS(Int)= 0.00882603 Iteration 10 RMS(Cart)= 0.00023933 RMS(Int)= 0.00888984 Iteration 11 RMS(Cart)= 0.00015526 RMS(Int)= 0.00893137 Iteration 12 RMS(Cart)= 0.00010072 RMS(Int)= 0.00895838 Iteration 13 RMS(Cart)= 0.00006534 RMS(Int)= 0.00897592 Iteration 14 RMS(Cart)= 0.00004239 RMS(Int)= 0.00898731 Iteration 15 RMS(Cart)= 0.00002750 RMS(Int)= 0.00899470 Iteration 16 RMS(Cart)= 0.00001784 RMS(Int)= 0.00899950 Iteration 17 RMS(Cart)= 0.00001157 RMS(Int)= 0.00900261 Iteration 18 RMS(Cart)= 0.00000751 RMS(Int)= 0.00900463 Iteration 19 RMS(Cart)= 0.00000487 RMS(Int)= 0.00900594 Iteration 20 RMS(Cart)= 0.00000316 RMS(Int)= 0.00900679 Iteration 21 RMS(Cart)= 0.00000205 RMS(Int)= 0.00900734 Iteration 22 RMS(Cart)= 0.00000133 RMS(Int)= 0.00900770 Iteration 23 RMS(Cart)= 0.00000086 RMS(Int)= 0.00900793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.226530 0.342128 -0.328672 2 6 0 0.631696 1.054620 0.927041 3 6 0 2.046701 0.770647 1.447952 4 6 0 2.055272 -0.418628 2.416195 5 1 0 3.073392 -0.636539 2.745521 6 1 0 1.455775 -0.202047 3.303890 7 1 0 1.656093 -1.324115 1.951297 8 6 0 -0.964704 -0.385801 -0.350206 9 6 0 -1.357212 -1.081010 -1.489741 10 6 0 -0.563331 -1.050721 -2.629451 11 6 0 0.623932 -0.321670 -2.622080 12 6 0 1.015921 0.366514 -1.482740 13 1 0 1.931615 0.945216 -1.497695 14 1 0 1.244163 -0.287383 -3.509920 15 1 0 -0.866586 -1.587898 -3.520126 16 1 0 -2.283600 -1.642936 -1.485399 17 1 0 -1.591908 -0.407524 0.534249 18 1 0 2.712169 0.537031 0.615943 19 1 0 2.443269 1.666001 1.926415 20 35 0 0.375693 3.070223 0.713264 21 1 0 -0.105320 0.834919 1.694090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499539 0.000000 3 C 2.579350 1.534349 0.000000 4 C 3.384870 2.532708 1.533604 0.000000 5 H 4.302682 3.482638 2.172084 1.092020 0.000000 6 H 3.873329 2.812069 2.177115 1.092843 1.765571 7 H 3.165166 2.785115 2.189510 1.093334 1.764168 8 C 1.396202 2.500932 3.693142 4.095645 5.094370 9 C 2.425209 3.789130 4.862643 5.228779 6.145343 10 C 2.803121 4.302230 5.172510 5.719717 6.502893 11 C 2.420388 3.806638 4.447762 5.238544 5.908480 12 C 1.398430 2.535382 3.132856 4.110765 4.808065 13 H 2.153519 2.753379 2.953059 4.146552 4.670169 14 H 3.398853 4.675757 5.132640 5.982805 6.526754 15 H 3.886552 5.385634 6.223486 6.718955 7.462362 16 H 3.402830 4.647110 5.760333 5.962146 6.900064 17 H 2.147866 2.690087 3.932228 4.104116 5.167901 18 H 2.666212 2.166344 1.090717 2.141426 2.458221 19 H 3.428118 2.157390 1.089887 2.176260 2.523823 20 Br 2.924104 2.043011 2.935998 4.230017 5.014752 21 H 2.108206 1.086198 2.167005 2.600188 3.657172 6 7 8 9 10 6 H 0.000000 7 H 1.768804 0.000000 8 C 4.386901 3.611914 0.000000 9 C 5.627110 4.580376 1.391373 0.000000 10 C 6.324679 5.097434 2.407940 1.389282 0.000000 11 C 5.985264 4.794375 2.772956 2.404936 1.393256 12 C 4.840305 3.880806 2.402391 2.779772 2.411957 13 H 4.959622 4.137791 3.387771 3.862905 3.389600 14 H 6.817629 5.573992 3.856497 3.387937 2.150568 15 H 7.340377 6.030752 3.391617 2.149445 1.083433 16 H 6.244708 5.237720 2.146752 1.083501 2.149162 17 H 4.123289 3.660284 1.084489 2.145973 3.388313 18 H 3.057747 2.522366 3.912091 4.859200 4.876724 19 H 2.522338 3.092096 4.583358 5.801711 6.097223 20 Br 4.311110 4.741556 3.856388 5.008884 5.388662 21 H 2.470582 2.798242 2.531371 3.921070 4.739030 11 12 13 14 15 11 C 0.000000 12 C 1.387569 0.000000 13 H 2.139924 1.083335 0.000000 14 H 1.083569 2.142227 2.457832 0.000000 15 H 2.152084 3.393303 4.282152 2.479255 0.000000 16 H 3.389916 3.863255 4.946384 4.287344 2.480135 17 H 3.857425 3.386466 4.286480 4.940955 4.284546 18 H 3.947517 2.703850 2.289835 4.456169 5.867698 19 H 5.286741 3.917694 3.536361 5.899771 7.155964 20 Br 4.763515 3.541520 3.438733 5.464709 6.415836 21 H 4.527563 3.401298 3.787975 5.492029 5.799795 16 17 18 19 20 16 H 0.000000 17 H 2.466507 0.000000 18 H 5.841713 4.407260 0.000000 19 H 6.703196 4.745555 1.750490 0.000000 20 Br 5.841218 3.999778 3.447557 2.778209 0.000000 21 H 4.581901 2.258061 3.031400 2.690722 2.487966 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3089082 0.5894572 0.4829689 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 737.2385652997 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.27D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.005328 0.038335 0.027081 Rot= 1.000000 0.000242 -0.000319 -0.000292 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83376773 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000544685 0.000792123 -0.000667694 2 6 -0.001045548 -0.001040730 0.000133481 3 6 -0.000217138 -0.001656572 -0.001236690 4 6 -0.000464613 0.000952909 0.001030611 5 1 0.000007467 0.000091288 -0.000019696 6 1 0.000017654 -0.000545145 0.000336449 7 1 0.000054424 0.000733487 -0.000361664 8 6 -0.000078040 0.000094855 -0.000103636 9 6 0.000034127 -0.000055032 0.000198433 10 6 0.000163742 0.000098742 0.000000554 11 6 0.000083028 -0.000134058 -0.000228613 12 6 -0.000276780 0.000171611 -0.000123080 13 1 0.000057901 0.000032116 0.000114063 14 1 -0.000018887 -0.000025588 -0.000026260 15 1 -0.000005225 0.000012831 0.000008931 16 1 0.000012023 0.000000678 0.000014648 17 1 -0.000051469 0.000021588 -0.000009118 18 1 -0.000121286 0.002801269 -0.001899281 19 1 0.000033602 -0.001899299 0.002498161 20 35 0.000344874 -0.002408813 -0.001863560 21 1 0.000925458 0.001961739 0.002203960 ------------------------------------------------------------------- Cartesian Forces: Max 0.002801269 RMS 0.000906452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002225292 RMS 0.000724881 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 46 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00278 0.00310 0.01265 0.01653 0.02035 Eigenvalues --- 0.02059 0.02184 0.02246 0.02308 0.02568 Eigenvalues --- 0.02714 0.02858 0.03401 0.04247 0.05148 Eigenvalues --- 0.05383 0.05534 0.07581 0.10090 0.11348 Eigenvalues --- 0.12118 0.12588 0.13757 0.14417 0.14946 Eigenvalues --- 0.15255 0.15861 0.15964 0.16403 0.17189 Eigenvalues --- 0.20730 0.21322 0.22013 0.22063 0.22804 Eigenvalues --- 0.22943 0.27264 0.29667 0.31490 0.32891 Eigenvalues --- 0.33903 0.34569 0.34704 0.34943 0.35224 Eigenvalues --- 0.35311 0.35443 0.35577 0.35588 0.35651 Eigenvalues --- 0.35986 0.42487 0.42683 0.45966 0.47266 Eigenvalues --- 0.483451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.22241560D-03 EMin= 2.78448986D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02688755 RMS(Int)= 0.00064165 Iteration 2 RMS(Cart)= 0.00073038 RMS(Int)= 0.00015117 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00015117 Iteration 1 RMS(Cart)= 0.00000536 RMS(Int)= 0.00000245 Iteration 2 RMS(Cart)= 0.00000348 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000312 Iteration 4 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000344 Iteration 5 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83372 0.00008 0.00000 0.00055 0.00055 2.83427 R2 2.63844 -0.00006 0.00000 -0.00015 -0.00015 2.63829 R3 2.64265 0.00006 0.00000 -0.00015 -0.00015 2.64249 R4 2.89950 -0.00061 0.00000 -0.00477 -0.00477 2.89473 R5 3.86073 -0.00222 0.00000 -0.00291 -0.00291 3.85782 R6 2.05262 0.00053 0.00000 0.00038 0.00038 2.05300 R7 2.89809 -0.00034 0.00000 -0.00013 -0.00013 2.89796 R8 2.06116 0.00078 0.00000 0.00025 0.00025 2.06141 R9 2.05959 -0.00045 0.00000 0.00039 0.00039 2.05998 R10 2.06362 -0.00002 0.00000 -0.00014 -0.00014 2.06348 R11 2.06517 0.00016 0.00000 -0.00034 -0.00034 2.06483 R12 2.06610 -0.00047 0.00000 -0.00082 -0.00082 2.06529 R13 2.62931 -0.00011 0.00000 0.00009 0.00009 2.62940 R14 2.04939 0.00002 0.00000 -0.00002 -0.00002 2.04937 R15 2.62536 0.00015 0.00000 0.00003 0.00003 2.62539 R16 2.04752 -0.00001 0.00000 -0.00000 -0.00000 2.04752 R17 2.63287 -0.00010 0.00000 -0.00024 -0.00024 2.63263 R18 2.04739 -0.00001 0.00000 -0.00003 -0.00003 2.04736 R19 2.62213 0.00011 0.00000 0.00016 0.00016 2.62229 R20 2.04765 0.00001 0.00000 -0.00002 -0.00002 2.04763 R21 2.04721 0.00006 0.00000 -0.00005 -0.00005 2.04715 A1 2.08422 0.00011 0.00000 -0.00004 -0.00004 2.08418 A2 2.12971 -0.00012 0.00000 0.00020 0.00020 2.12991 A3 2.06915 0.00001 0.00000 -0.00016 -0.00016 2.06899 A4 2.03257 -0.00018 0.00000 -0.00092 -0.00138 2.03119 A5 1.92547 -0.00223 0.00000 -0.03663 -0.03675 1.88872 A6 1.88800 0.00208 0.00000 0.03768 0.03768 1.92568 A7 1.91100 0.00148 0.00000 -0.00587 -0.00635 1.90465 A8 1.92684 -0.00140 0.00000 0.00265 0.00229 1.92913 A9 1.76035 0.00029 0.00000 0.00422 0.00462 1.76497 A10 1.94230 -0.00024 0.00000 -0.00045 -0.00086 1.94144 A11 1.92126 -0.00154 0.00000 0.00030 -0.00012 1.92114 A12 1.90981 0.00157 0.00000 -0.00180 -0.00226 1.90755 A13 1.88819 0.00203 0.00000 0.04171 0.04179 1.92998 A14 1.93678 -0.00179 0.00000 -0.03947 -0.03944 1.89734 A15 1.86380 -0.00006 0.00000 0.00025 0.00071 1.86451 A16 1.92875 -0.00009 0.00000 -0.00087 -0.00087 1.92788 A17 1.93487 0.00112 0.00000 0.00024 0.00024 1.93511 A18 1.95168 -0.00115 0.00000 0.00015 0.00015 1.95183 A19 1.88181 -0.00031 0.00000 0.00009 0.00009 1.88190 A20 1.87902 0.00044 0.00000 0.00053 0.00053 1.87955 A21 1.88519 0.00000 0.00000 -0.00012 -0.00012 1.88507 A22 2.11043 -0.00007 0.00000 0.00001 0.00001 2.11044 A23 2.08438 0.00006 0.00000 0.00076 0.00076 2.08514 A24 2.08837 0.00001 0.00000 -0.00076 -0.00076 2.08761 A25 2.09414 0.00005 0.00000 0.00011 0.00011 2.09424 A26 2.09099 -0.00004 0.00000 -0.00016 -0.00016 2.09083 A27 2.09806 -0.00001 0.00000 0.00005 0.00005 2.09811 A28 2.08750 0.00008 0.00000 -0.00009 -0.00009 2.08741 A29 2.09862 -0.00005 0.00000 -0.00023 -0.00023 2.09838 A30 2.09707 -0.00003 0.00000 0.00032 0.00032 2.09739 A31 2.09972 -0.00018 0.00000 -0.00008 -0.00008 2.09964 A32 2.09438 0.00005 0.00000 0.00068 0.00068 2.09507 A33 2.08908 0.00013 0.00000 -0.00061 -0.00061 2.08847 A34 2.10541 0.00011 0.00000 0.00022 0.00022 2.10563 A35 2.09190 -0.00016 0.00000 0.00002 0.00002 2.09192 A36 2.08563 0.00006 0.00000 -0.00025 -0.00025 2.08537 D1 2.22855 -0.00009 0.00000 0.02003 0.02001 2.24856 D2 -1.86296 -0.00015 0.00000 -0.02093 -0.02058 -1.88354 D3 0.04738 0.00019 0.00000 -0.01438 -0.01471 0.03268 D4 -0.89730 -0.00011 0.00000 0.02058 0.02056 -0.87674 D5 1.29438 -0.00017 0.00000 -0.02039 -0.02003 1.27435 D6 -3.07846 0.00017 0.00000 -0.01383 -0.01416 -3.09262 D7 -3.11861 0.00008 0.00000 0.00064 0.00064 -3.11798 D8 0.02413 0.00003 0.00000 0.00047 0.00047 0.02460 D9 0.00778 0.00009 0.00000 0.00011 0.00011 0.00789 D10 -3.13266 0.00005 0.00000 -0.00006 -0.00006 -3.13272 D11 3.12271 -0.00007 0.00000 -0.00098 -0.00098 3.12173 D12 -0.04282 0.00001 0.00000 -0.00165 -0.00165 -0.04447 D13 -0.00327 -0.00009 0.00000 -0.00044 -0.00044 -0.00371 D14 3.11438 -0.00001 0.00000 -0.00111 -0.00111 3.11328 D15 -1.57080 -0.00108 0.00000 0.00000 0.00001 -1.57079 D16 0.52249 0.00030 0.00000 0.05215 0.05213 0.57462 D17 2.56564 0.00027 0.00000 0.05156 0.05159 2.61723 D18 2.51343 0.00084 0.00000 0.05616 0.05616 2.56959 D19 -1.67646 0.00222 0.00000 0.10831 0.10828 -1.56819 D20 0.36669 0.00218 0.00000 0.10772 0.10774 0.47443 D21 0.59052 0.00043 0.00000 0.05289 0.05286 0.64338 D22 2.68380 0.00181 0.00000 0.10504 0.10499 2.78879 D23 -1.55623 0.00177 0.00000 0.10445 0.10445 -1.45178 D24 3.09923 -0.00061 0.00000 0.01966 0.01965 3.11888 D25 -1.09855 -0.00033 0.00000 0.01936 0.01935 -1.07920 D26 1.00635 -0.00033 0.00000 0.01947 0.01947 1.02582 D27 0.98646 0.00011 0.00000 -0.00765 -0.00790 0.97856 D28 3.07187 0.00039 0.00000 -0.00795 -0.00820 3.06367 D29 -1.10642 0.00039 0.00000 -0.00783 -0.00809 -1.11450 D30 -1.05275 -0.00002 0.00000 -0.01061 -0.01035 -1.06310 D31 1.03265 0.00026 0.00000 -0.01091 -0.01065 1.02200 D32 3.13755 0.00025 0.00000 -0.01079 -0.01053 3.12702 D33 -0.00620 -0.00005 0.00000 0.00030 0.00030 -0.00591 D34 3.13788 -0.00004 0.00000 0.00048 0.00048 3.13835 D35 3.13424 -0.00001 0.00000 0.00047 0.00047 3.13470 D36 -0.00487 0.00001 0.00000 0.00065 0.00065 -0.00422 D37 -0.00000 0.00000 0.00000 -0.00038 -0.00038 -0.00039 D38 -3.13810 0.00001 0.00000 -0.00008 -0.00008 -3.13818 D39 3.13909 -0.00001 0.00000 -0.00057 -0.00057 3.13852 D40 0.00099 -0.00000 0.00000 -0.00026 -0.00026 0.00073 D41 0.00447 0.00001 0.00000 0.00006 0.00006 0.00453 D42 -3.13334 0.00000 0.00000 0.00020 0.00020 -3.13314 D43 -3.14061 -0.00000 0.00000 -0.00025 -0.00025 -3.14086 D44 0.00477 -0.00001 0.00000 -0.00011 -0.00011 0.00466 D45 -0.00281 0.00003 0.00000 0.00036 0.00036 -0.00245 D46 -3.12055 -0.00004 0.00000 0.00102 0.00102 -3.11953 D47 3.13501 0.00004 0.00000 0.00022 0.00022 3.13523 D48 0.01727 -0.00003 0.00000 0.00088 0.00088 0.01815 Item Value Threshold Converged? Maximum Force 0.002224 0.000450 NO RMS Force 0.000706 0.000300 NO Maximum Displacement 0.132690 0.001800 NO RMS Displacement 0.026821 0.001200 NO Predicted change in Energy=-6.515439D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220896 0.336431 -0.321675 2 6 0 0.624508 1.044196 0.937551 3 6 0 2.042834 0.770517 1.447398 4 6 0 2.067218 -0.426139 2.406124 5 1 0 3.086666 -0.624168 2.743542 6 1 0 1.454726 -0.229863 3.289434 7 1 0 1.692269 -1.335802 1.930348 8 6 0 -0.974702 -0.383910 -0.350266 9 6 0 -1.365737 -1.075215 -1.492738 10 6 0 -0.565752 -1.048864 -2.628291 11 6 0 0.625865 -0.327303 -2.613942 12 6 0 1.016082 0.357287 -1.471728 13 1 0 1.934949 0.930991 -1.481757 14 1 0 1.251364 -0.295455 -3.498157 15 1 0 -0.868067 -1.583159 -3.520997 16 1 0 -2.295900 -1.630883 -1.493857 17 1 0 -1.607023 -0.403410 0.530578 18 1 0 2.716944 0.601941 0.606498 19 1 0 2.411458 1.649683 1.976063 20 35 0 0.395160 3.051250 0.643048 21 1 0 -0.104198 0.862901 1.722655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499829 0.000000 3 C 2.576336 1.531827 0.000000 4 C 3.381021 2.529822 1.533537 0.000000 5 H 4.304758 3.479549 2.171340 1.091944 0.000000 6 H 3.857866 2.800685 2.177092 1.092661 1.765419 7 H 3.167477 2.791084 2.189227 1.092903 1.764101 8 C 1.396124 2.501087 3.697272 4.105209 5.111172 9 C 2.425188 3.789365 4.865129 5.235227 6.162256 10 C 2.803272 4.302656 5.169730 5.715387 6.509770 11 C 2.420544 3.807114 4.439312 5.223823 5.903076 12 C 1.398348 2.535705 3.121902 4.093455 4.797819 13 H 2.153432 2.753747 2.935530 4.120062 4.647378 14 H 3.398702 4.675801 5.120666 5.961813 6.514229 15 H 3.886686 5.386040 6.220778 6.714563 7.470210 16 H 3.402734 4.647212 5.765615 5.974785 6.923948 17 H 2.148252 2.690896 3.942096 4.125316 5.193906 18 H 2.676239 2.164134 1.090850 2.172037 2.491384 19 H 3.435520 2.153674 1.090094 2.147671 2.493056 20 Br 2.886399 2.041469 2.926355 4.242222 5.016470 21 H 2.135917 1.086402 2.166576 2.616066 3.665406 6 7 8 9 10 6 H 0.000000 7 H 1.768231 0.000000 8 C 4.378729 3.635936 0.000000 9 C 5.615941 4.597480 1.391421 0.000000 10 C 6.306548 5.095309 2.408070 1.389299 0.000000 11 C 5.962076 4.775443 2.772950 2.404777 1.393129 12 C 4.817241 3.859779 2.402139 2.779490 2.411866 13 H 4.933808 4.103621 3.387522 3.862578 3.389376 14 H 6.790953 5.544851 3.856476 3.388059 2.150861 15 H 7.321799 6.027742 3.391622 2.149306 1.083416 16 H 6.237782 5.264765 2.146697 1.083500 2.149209 17 H 4.125010 3.703247 1.084480 2.145542 3.388113 18 H 3.079487 2.560739 3.938978 4.887528 4.895417 19 H 2.484547 3.071229 4.584037 5.807311 6.111138 20 Br 4.346463 4.752458 3.829297 4.968909 5.332536 21 H 2.465598 2.846880 2.570859 3.960622 4.774788 11 12 13 14 15 11 C 0.000000 12 C 1.387655 0.000000 13 H 2.139824 1.083307 0.000000 14 H 1.083558 2.141925 2.457097 0.000000 15 H 2.152152 3.393355 4.282096 2.480059 0.000000 16 H 3.389782 3.862970 4.946052 4.287618 2.479976 17 H 3.857407 3.386527 4.286687 4.940924 4.284054 18 H 3.950612 2.696629 2.254018 4.449880 5.887544 19 H 5.307067 3.937591 3.563720 5.924226 7.171069 20 Br 4.698492 3.480697 3.373610 5.392874 6.357103 21 H 4.555837 3.422682 3.798817 5.516902 5.836316 16 17 18 19 20 16 H 0.000000 17 H 2.465680 0.000000 18 H 5.875849 4.439953 0.000000 19 H 6.705348 4.738440 1.751227 0.000000 20 Br 5.807800 3.994504 3.375075 2.794061 0.000000 21 H 4.622604 2.298493 3.045119 2.647975 2.490739 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2990690 0.6005487 0.4888303 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 739.5254284519 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.26D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.003113 -0.009356 -0.025124 Rot= 0.999981 0.005041 0.000876 0.003535 Ang= 0.71 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83441208 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001146784 -0.002566964 0.001838117 2 6 0.001904128 0.002770530 -0.003491948 3 6 -0.001339162 0.001387353 0.003879859 4 6 0.000511783 -0.001893656 -0.002442434 5 1 0.000010003 0.000002108 0.000023498 6 1 0.000000555 -0.000020317 0.000035413 7 1 -0.000002370 0.000001688 -0.000014434 8 6 -0.000083277 -0.000122888 -0.000102700 9 6 0.000016407 0.000038541 0.000038132 10 6 -0.000060024 -0.000028793 -0.000003066 11 6 0.000091567 0.000059978 0.000082894 12 6 0.000013360 0.000036074 0.000014756 13 1 -0.000005153 -0.000019363 -0.000011736 14 1 -0.000046294 -0.000033532 -0.000031277 15 1 0.000020047 0.000009268 -0.000013848 16 1 0.000007578 -0.000009128 -0.000008390 17 1 0.000047627 0.000051160 0.000040209 18 1 -0.000001536 0.000194944 -0.000001321 19 1 -0.000010759 -0.000004583 0.000125985 20 35 0.000066182 -0.000044431 -0.000000863 21 1 0.000006121 0.000192013 0.000043153 ------------------------------------------------------------------- Cartesian Forces: Max 0.003879859 RMS 0.001004259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002983187 RMS 0.000493047 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 46 out of 61 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= -6.44D-04 DEPred=-6.52D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 1.4283D+00 7.7372D-01 Trust test= 9.89D-01 RLast= 2.58D-01 DXMaxT set to 8.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00278 0.00310 0.01291 0.01653 0.02036 Eigenvalues --- 0.02059 0.02184 0.02246 0.02308 0.02568 Eigenvalues --- 0.02714 0.02858 0.03404 0.04231 0.05179 Eigenvalues --- 0.05385 0.05553 0.07576 0.10106 0.11343 Eigenvalues --- 0.12076 0.12587 0.13754 0.14433 0.14949 Eigenvalues --- 0.15261 0.15860 0.15962 0.16379 0.17210 Eigenvalues --- 0.20756 0.21287 0.21986 0.22071 0.22810 Eigenvalues --- 0.22966 0.27255 0.29680 0.31485 0.32865 Eigenvalues --- 0.33907 0.34570 0.34705 0.34945 0.35212 Eigenvalues --- 0.35309 0.35442 0.35576 0.35587 0.35651 Eigenvalues --- 0.35978 0.42486 0.42674 0.45967 0.47266 Eigenvalues --- 0.483451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.94889786D-06 EMin= 2.78465090D-03 Quartic linear search produced a step of 0.04958. Iteration 1 RMS(Cart)= 0.00252352 RMS(Int)= 0.00000924 Iteration 2 RMS(Cart)= 0.00000518 RMS(Int)= 0.00000813 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000813 Iteration 1 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83427 -0.00002 0.00003 -0.00032 -0.00029 2.83398 R2 2.63829 0.00004 -0.00001 0.00014 0.00013 2.63842 R3 2.64249 -0.00001 -0.00001 -0.00005 -0.00006 2.64243 R4 2.89473 -0.00018 -0.00024 -0.00083 -0.00106 2.89367 R5 3.85782 -0.00005 -0.00014 0.00165 0.00151 3.85933 R6 2.05300 -0.00001 0.00002 -0.00012 -0.00010 2.05290 R7 2.89796 0.00000 -0.00001 0.00003 0.00002 2.89799 R8 2.06141 -0.00003 0.00001 -0.00023 -0.00021 2.06120 R9 2.05998 0.00005 0.00002 0.00030 0.00032 2.06030 R10 2.06348 0.00002 -0.00001 0.00005 0.00004 2.06352 R11 2.06483 0.00002 -0.00002 0.00006 0.00005 2.06488 R12 2.06529 0.00001 -0.00004 0.00008 0.00004 2.06532 R13 2.62940 -0.00005 0.00000 -0.00014 -0.00013 2.62927 R14 2.04937 0.00000 -0.00000 0.00001 0.00000 2.04937 R15 2.62539 -0.00001 0.00000 -0.00003 -0.00003 2.62536 R16 2.04752 -0.00000 -0.00000 -0.00001 -0.00001 2.04751 R17 2.63263 0.00004 -0.00001 0.00009 0.00008 2.63271 R18 2.04736 0.00000 -0.00000 0.00001 0.00000 2.04736 R19 2.62229 -0.00003 0.00001 -0.00005 -0.00004 2.62225 R20 2.04763 -0.00000 -0.00000 -0.00001 -0.00001 2.04762 R21 2.04715 -0.00001 -0.00000 -0.00006 -0.00007 2.04709 A1 2.08418 -0.00001 -0.00000 -0.00014 -0.00014 2.08404 A2 2.12991 -0.00001 0.00001 0.00005 0.00006 2.12997 A3 2.06899 0.00002 -0.00001 0.00008 0.00007 2.06906 A4 2.03119 0.00003 -0.00007 0.00063 0.00054 2.03173 A5 1.88872 0.00118 -0.00182 0.00058 -0.00125 1.88746 A6 1.92568 -0.00105 0.00187 0.00019 0.00206 1.92774 A7 1.90465 -0.00001 -0.00031 -0.00147 -0.00180 1.90285 A8 1.92913 -0.00007 0.00011 0.00112 0.00121 1.93034 A9 1.76497 -0.00003 0.00023 -0.00139 -0.00114 1.76383 A10 1.94144 0.00007 -0.00004 0.00058 0.00051 1.94195 A11 1.92114 -0.00000 -0.00001 0.00072 0.00069 1.92183 A12 1.90755 -0.00004 -0.00011 -0.00088 -0.00102 1.90654 A13 1.92998 -0.00113 0.00207 0.00038 0.00246 1.93244 A14 1.89734 0.00114 -0.00196 -0.00029 -0.00224 1.89509 A15 1.86451 -0.00002 0.00004 -0.00060 -0.00054 1.86398 A16 1.92788 0.00001 -0.00004 0.00001 -0.00003 1.92785 A17 1.93511 0.00005 0.00001 -0.00017 -0.00015 1.93496 A18 1.95183 -0.00003 0.00001 0.00034 0.00035 1.95218 A19 1.88190 -0.00003 0.00000 -0.00025 -0.00025 1.88165 A20 1.87955 0.00001 0.00003 0.00002 0.00005 1.87960 A21 1.88507 -0.00001 -0.00001 0.00003 0.00002 1.88509 A22 2.11044 0.00002 0.00000 0.00011 0.00011 2.11054 A23 2.08514 -0.00009 0.00004 -0.00065 -0.00062 2.08452 A24 2.08761 0.00008 -0.00004 0.00055 0.00051 2.08812 A25 2.09424 -0.00002 0.00001 -0.00014 -0.00013 2.09411 A26 2.09083 0.00002 -0.00001 0.00012 0.00012 2.09095 A27 2.09811 -0.00000 0.00000 0.00002 0.00002 2.09813 A28 2.08741 0.00001 -0.00000 0.00001 0.00001 2.08741 A29 2.09838 0.00002 -0.00001 0.00020 0.00019 2.09857 A30 2.09739 -0.00003 0.00002 -0.00022 -0.00020 2.09719 A31 2.09964 0.00002 -0.00000 0.00017 0.00017 2.09980 A32 2.09507 -0.00008 0.00003 -0.00050 -0.00047 2.09460 A33 2.08847 0.00006 -0.00003 0.00033 0.00030 2.08878 A34 2.10563 -0.00004 0.00001 -0.00023 -0.00022 2.10541 A35 2.09192 0.00004 0.00000 0.00034 0.00034 2.09226 A36 2.08537 0.00000 -0.00001 -0.00011 -0.00012 2.08526 D1 2.24856 -0.00066 0.00099 0.00160 0.00259 2.25115 D2 -1.88354 0.00030 -0.00102 0.00057 -0.00043 -1.88397 D3 0.03268 0.00036 -0.00073 -0.00067 -0.00141 0.03126 D4 -0.87674 -0.00066 0.00102 0.00192 0.00294 -0.87380 D5 1.27435 0.00030 -0.00099 0.00090 -0.00007 1.27427 D6 -3.09262 0.00036 -0.00070 -0.00034 -0.00106 -3.09368 D7 -3.11798 0.00000 0.00003 -0.00005 -0.00002 -3.11800 D8 0.02460 0.00001 0.00002 0.00016 0.00019 0.02478 D9 0.00789 -0.00001 0.00001 -0.00037 -0.00036 0.00753 D10 -3.13272 -0.00000 -0.00000 -0.00015 -0.00016 -3.13287 D11 3.12173 -0.00000 -0.00005 -0.00009 -0.00013 3.12159 D12 -0.04447 0.00000 -0.00008 -0.00002 -0.00010 -0.04458 D13 -0.00371 0.00000 -0.00002 0.00024 0.00022 -0.00349 D14 3.11328 0.00001 -0.00005 0.00030 0.00025 3.11353 D15 -1.57079 0.00298 0.00000 0.00000 -0.00000 -1.57079 D16 0.57462 0.00159 0.00258 0.00139 0.00397 0.57859 D17 2.61723 0.00154 0.00256 0.00057 0.00312 2.62036 D18 2.56959 0.00140 0.00278 -0.00004 0.00274 2.57233 D19 -1.56819 0.00000 0.00537 0.00135 0.00671 -1.56147 D20 0.47443 -0.00004 0.00534 0.00052 0.00586 0.48029 D21 0.64338 0.00147 0.00262 0.00181 0.00443 0.64781 D22 2.78879 0.00007 0.00521 0.00320 0.00840 2.79719 D23 -1.45178 0.00003 0.00518 0.00237 0.00755 -1.44423 D24 3.11888 -0.00049 0.00097 0.00158 0.00256 3.12144 D25 -1.07920 -0.00050 0.00096 0.00117 0.00213 -1.07707 D26 1.02582 -0.00049 0.00097 0.00132 0.00229 1.02811 D27 0.97856 0.00026 -0.00039 -0.00001 -0.00042 0.97814 D28 3.06367 0.00025 -0.00041 -0.00043 -0.00085 3.06282 D29 -1.11450 0.00026 -0.00040 -0.00027 -0.00069 -1.11519 D30 -1.06310 0.00024 -0.00051 0.00067 0.00017 -1.06294 D31 1.02200 0.00024 -0.00053 0.00025 -0.00027 1.02174 D32 3.12702 0.00025 -0.00052 0.00041 -0.00010 3.12691 D33 -0.00591 0.00000 0.00001 0.00020 0.00021 -0.00570 D34 3.13835 0.00000 0.00002 0.00005 0.00007 3.13843 D35 3.13470 -0.00000 0.00002 -0.00002 0.00001 3.13471 D36 -0.00422 -0.00000 0.00003 -0.00017 -0.00013 -0.00435 D37 -0.00039 0.00000 -0.00002 0.00011 0.00009 -0.00030 D38 -3.13818 -0.00000 -0.00000 -0.00001 -0.00002 -3.13820 D39 3.13852 0.00001 -0.00003 0.00025 0.00023 3.13875 D40 0.00073 0.00000 -0.00001 0.00013 0.00012 0.00085 D41 0.00453 -0.00001 0.00000 -0.00023 -0.00023 0.00430 D42 -3.13314 -0.00000 0.00001 -0.00007 -0.00006 -3.13320 D43 -3.14086 -0.00000 -0.00001 -0.00011 -0.00012 -3.14098 D44 0.00466 0.00000 -0.00001 0.00005 0.00004 0.00470 D45 -0.00245 0.00000 0.00002 0.00006 0.00007 -0.00238 D46 -3.11953 -0.00000 0.00005 -0.00001 0.00004 -3.11949 D47 3.13523 -0.00000 0.00001 -0.00010 -0.00009 3.13514 D48 0.01815 -0.00001 0.00004 -0.00017 -0.00013 0.01802 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.010845 0.001800 NO RMS Displacement 0.002522 0.001200 NO Predicted change in Energy=-2.446896D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220406 0.335637 -0.321414 2 6 0 0.623826 1.042619 0.938131 3 6 0 2.042094 0.770731 1.447406 4 6 0 2.069125 -0.426531 2.405322 5 1 0 3.088759 -0.621254 2.744174 6 1 0 1.454881 -0.232683 3.287981 7 1 0 1.697866 -1.337294 1.928712 8 6 0 -0.975986 -0.383485 -0.350812 9 6 0 -1.367210 -1.074171 -1.493507 10 6 0 -0.566426 -1.048623 -2.628494 11 6 0 0.626144 -0.328573 -2.613201 12 6 0 1.016519 0.355581 -1.470803 13 1 0 1.936132 0.928029 -1.480407 14 1 0 1.251973 -0.297703 -3.497210 15 1 0 -0.868598 -1.582372 -3.521578 16 1 0 -2.297981 -1.628810 -1.495284 17 1 0 -1.608476 -0.401947 0.529936 18 1 0 2.717660 0.607680 0.606732 19 1 0 2.407389 1.649538 1.979317 20 35 0 0.396566 3.050362 0.641187 21 1 0 -0.105101 0.864296 1.723639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499675 0.000000 3 C 2.576156 1.531263 0.000000 4 C 3.381383 2.529810 1.533548 0.000000 5 H 4.305918 3.479391 2.171345 1.091967 0.000000 6 H 3.856767 2.799793 2.177010 1.092685 1.765297 7 H 3.169331 2.792633 2.189502 1.092922 1.764165 8 C 1.396192 2.500908 3.697919 4.107411 5.114453 9 C 2.425260 3.789180 4.865797 5.237241 6.165934 10 C 2.803194 4.302418 5.169853 5.715979 6.512187 11 C 2.420348 3.806853 4.438684 5.222773 5.903525 12 C 1.398316 2.535586 3.120913 4.091946 4.797335 13 H 2.153581 2.754017 2.933950 4.117209 4.644988 14 H 3.398666 4.675820 5.120066 5.960220 6.514089 15 H 3.886610 5.385806 6.220934 6.715230 7.472889 16 H 3.402836 4.647041 5.766582 5.977609 6.928574 17 H 2.147937 2.690086 3.942535 4.128247 5.197592 18 H 2.678010 2.164056 1.090738 2.173733 2.493322 19 H 3.435490 2.152560 1.090262 2.146152 2.491138 20 Br 2.885717 2.042267 2.924802 4.242454 5.015100 21 H 2.137213 1.086350 2.166912 2.618814 3.667301 6 7 8 9 10 6 H 0.000000 7 H 1.768282 0.000000 8 C 4.378660 3.640806 0.000000 9 C 5.615596 4.601685 1.391350 0.000000 10 C 6.305245 5.096908 2.407900 1.389281 0.000000 11 C 5.959861 4.774420 2.772768 2.404806 1.393172 12 C 4.815002 3.858337 2.402223 2.779725 2.412001 13 H 4.931164 4.100068 3.387696 3.862777 3.389403 14 H 6.788536 5.542581 3.856291 3.387897 2.150610 15 H 7.320540 6.029300 3.391551 2.149408 1.083418 16 H 6.238009 5.270249 2.146700 1.083495 2.149201 17 H 4.125483 3.709898 1.084482 2.145791 3.388176 18 H 3.080571 2.563306 3.942374 4.891399 4.898494 19 H 2.482464 3.070367 4.583656 5.807469 6.111920 20 Br 4.347865 4.754222 3.828741 4.967856 5.331026 21 H 2.466591 2.853024 2.572692 3.962399 4.776310 11 12 13 14 15 11 C 0.000000 12 C 1.387635 0.000000 13 H 2.139705 1.083272 0.000000 14 H 1.083553 2.142089 2.457232 0.000000 15 H 2.152072 3.393376 4.281939 2.479473 0.000000 16 H 3.389817 3.863200 4.946247 4.287391 2.480153 17 H 3.857230 3.386355 4.286556 4.940743 4.284343 18 H 3.952085 2.696959 2.251568 4.450876 5.890714 19 H 5.308199 3.938550 3.565438 5.926136 7.171971 20 Br 4.696908 3.479466 3.372792 5.391437 6.355428 21 H 4.556955 3.423636 3.799554 5.518076 5.837929 16 17 18 19 20 16 H 0.000000 17 H 2.466197 0.000000 18 H 5.880222 4.443050 0.000000 19 H 6.705290 4.736714 1.750922 0.000000 20 Br 5.806870 3.993871 3.369771 2.792187 0.000000 21 H 4.624475 2.299659 3.046525 2.644727 2.490433 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2989268 0.6007888 0.4889733 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 739.5800128112 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.27D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.000174 -0.000561 -0.000648 Rot= 1.000000 0.000145 0.000012 0.000217 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83441456 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001235078 -0.002740740 0.001947082 2 6 0.001952081 0.003193135 -0.003748150 3 6 -0.001269584 0.001635815 0.004406970 4 6 0.000551608 -0.002064042 -0.002588289 5 1 0.000001395 0.000000304 0.000000020 6 1 -0.000001984 -0.000006831 -0.000000917 7 1 -0.000001457 -0.000003083 0.000003424 8 6 -0.000028797 -0.000032832 -0.000030096 9 6 -0.000000554 0.000013999 0.000024544 10 6 -0.000009545 -0.000010705 -0.000003499 11 6 0.000032761 0.000025894 0.000026045 12 6 0.000002598 -0.000002306 -0.000021928 13 1 -0.000001570 -0.000003056 0.000002136 14 1 -0.000013278 -0.000010202 -0.000012863 15 1 0.000006059 0.000004713 -0.000002255 16 1 0.000001560 -0.000005334 -0.000004698 17 1 0.000010852 0.000012485 0.000009796 18 1 0.000001805 0.000003542 -0.000004850 19 1 -0.000004187 -0.000015117 -0.000004811 20 35 -0.000000944 0.000002244 0.000002877 21 1 0.000006257 0.000002116 -0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.004406970 RMS 0.001097360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003188706 RMS 0.000525271 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 46 out of 61 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= -2.48D-06 DEPred=-2.45D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 1.4283D+00 5.4264D-02 Trust test= 1.02D+00 RLast= 1.81D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00278 0.00309 0.01305 0.01653 0.02036 Eigenvalues --- 0.02058 0.02184 0.02246 0.02308 0.02568 Eigenvalues --- 0.02714 0.02858 0.03401 0.04225 0.05180 Eigenvalues --- 0.05384 0.05553 0.07578 0.10093 0.11348 Eigenvalues --- 0.12067 0.12588 0.13726 0.14438 0.14769 Eigenvalues --- 0.15260 0.15862 0.15961 0.16379 0.17181 Eigenvalues --- 0.20756 0.21277 0.21923 0.22056 0.22754 Eigenvalues --- 0.22949 0.27266 0.29735 0.31487 0.32904 Eigenvalues --- 0.33917 0.34580 0.34703 0.34985 0.35233 Eigenvalues --- 0.35308 0.35445 0.35577 0.35591 0.35651 Eigenvalues --- 0.35985 0.42486 0.42671 0.45906 0.47259 Eigenvalues --- 0.483511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.77576737D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02887 -0.02887 Iteration 1 RMS(Cart)= 0.00042542 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83398 0.00000 -0.00001 -0.00002 -0.00003 2.83395 R2 2.63842 0.00001 0.00000 0.00004 0.00004 2.63846 R3 2.64243 0.00001 -0.00000 0.00003 0.00002 2.64246 R4 2.89367 0.00001 -0.00003 0.00003 0.00000 2.89367 R5 3.85933 0.00000 0.00004 0.00006 0.00011 3.85943 R6 2.05290 -0.00001 -0.00000 -0.00001 -0.00001 2.05289 R7 2.89799 0.00001 0.00000 0.00004 0.00004 2.89803 R8 2.06120 0.00000 -0.00001 0.00002 0.00001 2.06121 R9 2.06030 -0.00002 0.00001 -0.00005 -0.00004 2.06026 R10 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R11 2.06488 -0.00000 0.00000 -0.00000 0.00000 2.06488 R12 2.06532 0.00000 0.00000 0.00000 0.00000 2.06533 R13 2.62927 -0.00002 -0.00000 -0.00005 -0.00005 2.62922 R14 2.04937 0.00000 0.00000 0.00000 0.00000 2.04938 R15 2.62536 0.00001 -0.00000 0.00002 0.00002 2.62538 R16 2.04751 0.00000 -0.00000 0.00000 0.00000 2.04751 R17 2.63271 0.00001 0.00000 0.00002 0.00002 2.63274 R18 2.04736 -0.00000 0.00000 -0.00001 -0.00001 2.04736 R19 2.62225 -0.00002 -0.00000 -0.00003 -0.00003 2.62222 R20 2.04762 0.00000 -0.00000 0.00001 0.00001 2.04762 R21 2.04709 -0.00000 -0.00000 -0.00001 -0.00001 2.04708 A1 2.08404 -0.00000 -0.00000 -0.00002 -0.00002 2.08402 A2 2.12997 -0.00000 0.00000 -0.00000 0.00000 2.12997 A3 2.06906 0.00000 0.00000 0.00002 0.00002 2.06908 A4 2.03173 0.00003 0.00002 0.00016 0.00018 2.03190 A5 1.88746 0.00119 -0.00004 -0.00001 -0.00004 1.88742 A6 1.92774 -0.00116 0.00006 -0.00004 0.00002 1.92776 A7 1.90285 0.00011 -0.00005 -0.00003 -0.00008 1.90276 A8 1.93034 -0.00010 0.00004 -0.00008 -0.00004 1.93030 A9 1.76383 -0.00001 -0.00003 -0.00003 -0.00007 1.76377 A10 1.94195 0.00003 0.00001 0.00012 0.00013 1.94209 A11 1.92183 0.00004 0.00002 -0.00003 -0.00001 1.92182 A12 1.90654 -0.00004 -0.00003 -0.00000 -0.00003 1.90651 A13 1.93244 -0.00127 0.00007 -0.00006 0.00001 1.93245 A14 1.89509 0.00127 -0.00006 -0.00002 -0.00009 1.89501 A15 1.86398 -0.00001 -0.00002 -0.00001 -0.00003 1.86395 A16 1.92785 -0.00000 -0.00000 -0.00004 -0.00004 1.92781 A17 1.93496 0.00001 -0.00000 0.00004 0.00004 1.93500 A18 1.95218 0.00000 0.00001 0.00003 0.00004 1.95222 A19 1.88165 -0.00000 -0.00001 0.00001 0.00000 1.88165 A20 1.87960 -0.00000 0.00000 0.00000 0.00000 1.87960 A21 1.88509 -0.00001 0.00000 -0.00005 -0.00005 1.88504 A22 2.11054 0.00000 0.00000 0.00000 0.00001 2.11055 A23 2.08452 -0.00002 -0.00002 -0.00012 -0.00014 2.08438 A24 2.08812 0.00002 0.00001 0.00012 0.00014 2.08825 A25 2.09411 -0.00001 -0.00000 -0.00003 -0.00003 2.09408 A26 2.09095 0.00001 0.00000 0.00005 0.00005 2.09100 A27 2.09813 -0.00000 0.00000 -0.00002 -0.00002 2.09810 A28 2.08741 0.00001 0.00000 0.00003 0.00003 2.08745 A29 2.09857 0.00000 0.00001 0.00003 0.00004 2.09861 A30 2.09719 -0.00001 -0.00001 -0.00006 -0.00007 2.09712 A31 2.09980 -0.00000 0.00000 -0.00001 -0.00000 2.09980 A32 2.09460 -0.00002 -0.00001 -0.00013 -0.00015 2.09445 A33 2.08878 0.00002 0.00001 0.00014 0.00015 2.08893 A34 2.10541 -0.00001 -0.00001 -0.00002 -0.00003 2.10538 A35 2.09226 0.00000 0.00001 -0.00000 0.00001 2.09227 A36 2.08526 0.00000 -0.00000 0.00002 0.00002 2.08528 D1 2.25115 -0.00076 0.00007 0.00044 0.00052 2.25167 D2 -1.88397 0.00036 -0.00001 0.00052 0.00050 -1.88346 D3 0.03126 0.00040 -0.00004 0.00045 0.00041 0.03168 D4 -0.87380 -0.00076 0.00009 0.00042 0.00051 -0.87329 D5 1.27427 0.00036 -0.00000 0.00049 0.00049 1.27477 D6 -3.09368 0.00040 -0.00003 0.00043 0.00040 -3.09328 D7 -3.11800 0.00000 -0.00000 -0.00003 -0.00003 -3.11802 D8 0.02478 0.00000 0.00001 0.00000 0.00001 0.02479 D9 0.00753 0.00000 -0.00001 -0.00001 -0.00002 0.00751 D10 -3.13287 0.00000 -0.00000 0.00003 0.00002 -3.13285 D11 3.12159 -0.00000 -0.00000 0.00003 0.00002 3.12162 D12 -0.04458 0.00000 -0.00000 0.00008 0.00008 -0.04450 D13 -0.00349 -0.00000 0.00001 0.00000 0.00001 -0.00348 D14 3.11353 0.00000 0.00001 0.00006 0.00007 3.11359 D15 -1.57079 0.00319 -0.00000 0.00000 0.00000 -1.57079 D16 0.57859 0.00162 0.00011 -0.00001 0.00010 0.57869 D17 2.62036 0.00161 0.00009 -0.00004 0.00005 2.62040 D18 2.57233 0.00149 0.00008 -0.00008 -0.00001 2.57232 D19 -1.56147 -0.00008 0.00019 -0.00010 0.00010 -1.56138 D20 0.48029 -0.00009 0.00017 -0.00013 0.00004 0.48033 D21 0.64781 0.00150 0.00013 0.00001 0.00014 0.64794 D22 2.79719 -0.00007 0.00024 -0.00000 0.00024 2.79743 D23 -1.44423 -0.00008 0.00022 -0.00003 0.00018 -1.44405 D24 3.12144 -0.00054 0.00007 0.00014 0.00022 3.12166 D25 -1.07707 -0.00054 0.00006 0.00016 0.00022 -1.07685 D26 1.02811 -0.00054 0.00007 0.00014 0.00021 1.02832 D27 0.97814 0.00028 -0.00001 0.00014 0.00012 0.97827 D28 3.06282 0.00028 -0.00002 0.00015 0.00013 3.06295 D29 -1.11519 0.00028 -0.00002 0.00014 0.00012 -1.11507 D30 -1.06294 0.00026 0.00000 0.00020 0.00021 -1.06273 D31 1.02174 0.00026 -0.00001 0.00022 0.00021 1.02195 D32 3.12691 0.00026 -0.00000 0.00020 0.00020 3.12711 D33 -0.00570 0.00000 0.00001 0.00001 0.00001 -0.00568 D34 3.13843 -0.00000 0.00000 -0.00003 -0.00003 3.13840 D35 3.13471 -0.00000 0.00000 -0.00002 -0.00002 3.13468 D36 -0.00435 -0.00000 -0.00000 -0.00007 -0.00007 -0.00442 D37 -0.00030 -0.00000 0.00000 -0.00001 -0.00000 -0.00030 D38 -3.13820 0.00000 -0.00000 0.00003 0.00003 -3.13817 D39 3.13875 0.00000 0.00001 0.00004 0.00004 3.13879 D40 0.00085 0.00000 0.00000 0.00007 0.00007 0.00093 D41 0.00430 -0.00000 -0.00001 0.00000 -0.00000 0.00430 D42 -3.13320 0.00000 -0.00000 0.00002 0.00002 -3.13318 D43 -3.14098 -0.00000 -0.00000 -0.00003 -0.00003 -3.14102 D44 0.00470 -0.00000 0.00000 -0.00001 -0.00001 0.00469 D45 -0.00238 0.00000 0.00000 -0.00000 0.00000 -0.00238 D46 -3.11949 -0.00000 0.00000 -0.00006 -0.00006 -3.11955 D47 3.13514 -0.00000 -0.00000 -0.00002 -0.00002 3.13511 D48 0.01802 -0.00000 -0.00000 -0.00008 -0.00008 0.01794 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001785 0.001800 YES RMS Displacement 0.000425 0.001200 YES Predicted change in Energy=-2.351450D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4997 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3962 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3983 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5313 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0423 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0864 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5335 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0907 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0903 -DE/DX = 0.0 ! ! R10 R(4,5) 1.092 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0929 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3914 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3932 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3876 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.4066 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.0383 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.5484 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.4093 -DE/DX = 0.0 ! ! A5 A(1,2,20) 108.1437 -DE/DX = 0.0012 ! ! A6 A(1,2,21) 110.4512 -DE/DX = -0.0012 ! ! A7 A(3,2,20) 109.025 -DE/DX = 0.0001 ! ! A8 A(3,2,21) 110.6002 -DE/DX = -0.0001 ! ! A9 A(20,2,21) 101.0603 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.2657 -DE/DX = 0.0 ! ! A11 A(2,3,18) 110.1127 -DE/DX = 0.0 ! ! A12 A(2,3,19) 109.2364 -DE/DX = 0.0 ! ! A13 A(4,3,18) 110.7206 -DE/DX = -0.0013 ! ! A14 A(4,3,19) 108.5809 -DE/DX = 0.0013 ! ! A15 A(18,3,19) 106.798 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.4575 -DE/DX = 0.0 ! ! A17 A(3,4,6) 110.8649 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.8517 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.8107 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.6929 -DE/DX = 0.0 ! ! A21 A(6,4,7) 108.0079 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.9253 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.4343 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.6403 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.9837 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.8023 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.2138 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.6001 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2395 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1601 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.3097 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0116 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.6782 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6313 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.8775 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.4764 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 128.9813 -DE/DX = -0.0008 ! ! D2 D(8,1,2,20) -107.9432 -DE/DX = 0.0004 ! ! D3 D(8,1,2,21) 1.7912 -DE/DX = 0.0004 ! ! D4 D(12,1,2,3) -50.0649 -DE/DX = -0.0008 ! ! D5 D(12,1,2,20) 73.0106 -DE/DX = 0.0004 ! ! D6 D(12,1,2,21) -177.255 -DE/DX = 0.0004 ! ! D7 D(2,1,8,9) -178.648 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.4199 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.4315 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.5005 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 178.8541 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -2.554 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.1999 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 178.3919 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -89.9999 -DE/DX = 0.0032 ! ! D16 D(1,2,3,18) 33.1507 -DE/DX = 0.0016 ! ! D17 D(1,2,3,19) 150.1353 -DE/DX = 0.0016 ! ! D18 D(20,2,3,4) 147.3837 -DE/DX = 0.0015 ! ! D19 D(20,2,3,18) -89.4657 -DE/DX = -0.0001 ! ! D20 D(20,2,3,19) 27.5189 -DE/DX = -0.0001 ! ! D21 D(21,2,3,4) 37.1166 -DE/DX = 0.0015 ! ! D22 D(21,2,3,18) 160.2672 -DE/DX = -0.0001 ! ! D23 D(21,2,3,19) -82.7482 -DE/DX = -0.0001 ! ! D24 D(2,3,4,5) 178.8453 -DE/DX = -0.0005 ! ! D25 D(2,3,4,6) -61.7115 -DE/DX = -0.0005 ! ! D26 D(2,3,4,7) 58.9062 -DE/DX = -0.0005 ! ! D27 D(18,3,4,5) 56.0434 -DE/DX = 0.0003 ! ! D28 D(18,3,4,6) 175.4866 -DE/DX = 0.0003 ! ! D29 D(18,3,4,7) -63.8957 -DE/DX = 0.0003 ! ! D30 D(19,3,4,5) -60.9019 -DE/DX = 0.0003 ! ! D31 D(19,3,4,6) 58.5413 -DE/DX = 0.0003 ! ! D32 D(19,3,4,7) 179.159 -DE/DX = 0.0003 ! ! D33 D(1,8,9,10) -0.3263 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.8188 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.6056 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.2493 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.0172 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.8055 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.8371 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) 0.0488 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.2465 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.5192 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) -179.965 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.2693 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) -0.1364 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.7338 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.6301 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 1.0326 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01798189 RMS(Int)= 0.00823319 Iteration 2 RMS(Cart)= 0.00020298 RMS(Int)= 0.00823218 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00823218 Iteration 1 RMS(Cart)= 0.01169676 RMS(Int)= 0.00534185 Iteration 2 RMS(Cart)= 0.00760416 RMS(Int)= 0.00591836 Iteration 3 RMS(Cart)= 0.00493983 RMS(Int)= 0.00679688 Iteration 4 RMS(Cart)= 0.00320763 RMS(Int)= 0.00750850 Iteration 5 RMS(Cart)= 0.00208231 RMS(Int)= 0.00801361 Iteration 6 RMS(Cart)= 0.00135156 RMS(Int)= 0.00835616 Iteration 7 RMS(Cart)= 0.00087717 RMS(Int)= 0.00858388 Iteration 8 RMS(Cart)= 0.00056925 RMS(Int)= 0.00873375 Iteration 9 RMS(Cart)= 0.00036941 RMS(Int)= 0.00883184 Iteration 10 RMS(Cart)= 0.00023972 RMS(Int)= 0.00889583 Iteration 11 RMS(Cart)= 0.00015556 RMS(Int)= 0.00893749 Iteration 12 RMS(Cart)= 0.00010094 RMS(Int)= 0.00896459 Iteration 13 RMS(Cart)= 0.00006550 RMS(Int)= 0.00898219 Iteration 14 RMS(Cart)= 0.00004250 RMS(Int)= 0.00899362 Iteration 15 RMS(Cart)= 0.00002758 RMS(Int)= 0.00900105 Iteration 16 RMS(Cart)= 0.00001790 RMS(Int)= 0.00900586 Iteration 17 RMS(Cart)= 0.00001161 RMS(Int)= 0.00900899 Iteration 18 RMS(Cart)= 0.00000754 RMS(Int)= 0.00901102 Iteration 19 RMS(Cart)= 0.00000489 RMS(Int)= 0.00901234 Iteration 20 RMS(Cart)= 0.00000317 RMS(Int)= 0.00901319 Iteration 21 RMS(Cart)= 0.00000206 RMS(Int)= 0.00901375 Iteration 22 RMS(Cart)= 0.00000134 RMS(Int)= 0.00901411 Iteration 23 RMS(Cart)= 0.00000087 RMS(Int)= 0.00901434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.226973 0.356993 -0.315873 2 6 0 0.626164 1.090181 0.929979 3 6 0 2.031831 0.805586 1.466609 4 6 0 2.048673 -0.455486 2.339691 5 1 0 3.063006 -0.667742 2.683937 6 1 0 1.416517 -0.326816 3.221841 7 1 0 1.692591 -1.333148 1.793846 8 6 0 -0.968184 -0.364616 -0.333452 9 6 0 -1.355534 -1.079086 -1.462761 10 6 0 -0.552038 -1.075298 -2.596142 11 6 0 0.639330 -0.353073 -2.592701 12 6 0 1.025843 0.354871 -1.463554 13 1 0 1.944564 0.928514 -1.482603 14 1 0 1.267113 -0.339252 -3.475774 15 1 0 -0.851150 -1.627597 -3.478938 16 1 0 -2.285366 -1.635263 -1.455483 17 1 0 -1.602670 -0.366085 0.546068 18 1 0 2.728285 0.659961 0.639840 19 1 0 2.383877 1.672685 2.026005 20 35 0 0.398673 3.103615 0.673925 21 1 0 -0.118937 0.892082 1.695369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499688 0.000000 3 C 2.576042 1.531296 0.000000 4 C 3.321255 2.529803 1.533902 0.000000 5 H 4.253472 3.479204 2.171613 1.091984 0.000000 6 H 3.794474 2.808054 2.177564 1.092871 1.765361 7 H 3.074984 2.784969 2.190057 1.093175 1.764388 8 C 1.396219 2.500927 3.689130 4.031795 5.044503 9 C 2.425284 3.789201 4.858748 5.141608 6.073533 10 C 2.803202 4.302440 5.169144 5.613404 6.412010 11 C 2.420368 3.806893 4.445172 5.130811 5.815164 12 C 1.398345 2.535631 3.130656 4.020886 4.732594 13 H 2.153605 2.754064 2.953063 4.066476 4.599892 14 H 3.398768 4.675977 5.130555 5.868899 6.424576 15 H 3.886634 5.385844 6.220160 6.606001 7.363624 16 H 3.402887 4.647093 5.756262 5.880400 6.831982 17 H 2.147878 2.689944 3.928079 4.069076 5.141013 18 H 2.694761 2.165222 1.090781 2.143733 2.460319 19 H 3.444949 2.151776 1.090285 2.177125 2.524221 20 Br 2.924570 2.042360 2.928565 4.261980 5.036065 21 H 2.109756 1.086388 2.164629 2.632418 3.679005 6 7 8 9 10 6 H 0.000000 7 H 1.768641 0.000000 8 C 4.281160 3.541634 0.000000 9 C 5.495058 4.467784 1.391347 0.000000 10 C 6.187435 4.937290 2.407906 1.389307 0.000000 11 C 5.866311 4.616459 2.772804 2.404858 1.393190 12 C 4.750815 3.728888 2.402277 2.779782 2.412022 13 H 4.897600 3.989201 3.387747 3.862835 3.389432 14 H 6.699292 5.379382 3.856343 3.387898 2.150541 15 H 7.192689 5.861703 3.391592 2.149474 1.083435 16 H 6.106826 5.145245 2.146734 1.083500 2.149206 17 H 4.034450 3.653889 1.084496 2.145889 3.388258 18 H 3.059607 2.525248 3.957390 4.911496 4.923740 19 H 2.522660 3.093026 4.577548 5.807489 6.126602 20 Br 4.392692 4.755346 3.861571 5.013747 5.390779 21 H 2.484642 2.871059 2.533106 3.922813 4.740804 11 12 13 14 15 11 C 0.000000 12 C 1.387643 0.000000 13 H 2.139724 1.083271 0.000000 14 H 1.083568 2.142206 2.457417 0.000000 15 H 2.152058 3.393384 4.281947 2.479290 0.000000 16 H 3.389856 3.863263 4.946311 4.287345 2.480202 17 H 3.857280 3.386361 4.286533 4.940808 4.284491 18 H 3.979861 2.723169 2.278399 4.480148 5.916891 19 H 5.336627 3.969623 3.613463 5.963608 7.187604 20 Br 4.762085 3.538044 3.430956 5.461458 6.418153 21 H 4.529120 3.402633 3.789310 5.493454 5.801583 16 17 18 19 20 16 H 0.000000 17 H 2.466393 0.000000 18 H 5.898739 4.451824 0.000000 19 H 6.698142 4.715862 1.750909 0.000000 20 Br 5.847684 4.007560 3.376344 2.795839 0.000000 21 H 4.583531 2.259500 3.045439 2.642488 2.490411 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3140490 0.5909104 0.4842793 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 737.8718800298 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.28D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.005584 0.037255 0.027528 Rot= 1.000000 0.000080 -0.000348 -0.000257 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83473308 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000478133 0.000756539 -0.000669787 2 6 -0.000934159 -0.000825783 -0.000095209 3 6 -0.000223549 -0.001577096 -0.001147312 4 6 -0.000447880 0.000798530 0.001043683 5 1 0.000002364 0.000104686 0.000008493 6 1 0.000019932 -0.000571046 0.000296217 7 1 0.000056885 0.000788065 -0.000285633 8 6 -0.000079839 0.000099198 -0.000111113 9 6 0.000036380 -0.000045422 0.000211214 10 6 0.000163473 0.000093047 -0.000004881 11 6 0.000091832 -0.000142314 -0.000224732 12 6 -0.000272800 0.000189012 -0.000103302 13 1 0.000071321 0.000041586 0.000127011 14 1 -0.000022695 -0.000030608 -0.000029201 15 1 -0.000003858 0.000013796 0.000007275 16 1 0.000011884 -0.000000499 0.000012238 17 1 -0.000046749 0.000024156 -0.000007563 18 1 -0.000164272 0.002862782 -0.001698492 19 1 0.000038277 -0.002078339 0.002291661 20 35 0.000307773 -0.002458576 -0.001780656 21 1 0.000917548 0.001958286 0.002160089 ------------------------------------------------------------------- Cartesian Forces: Max 0.002862782 RMS 0.000885499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002234547 RMS 0.000718728 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 47 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00278 0.00309 0.01301 0.01653 0.02036 Eigenvalues --- 0.02059 0.02184 0.02245 0.02308 0.02568 Eigenvalues --- 0.02714 0.02858 0.03403 0.04242 0.05160 Eigenvalues --- 0.05380 0.05541 0.07578 0.10047 0.11346 Eigenvalues --- 0.12095 0.12589 0.13740 0.14422 0.14764 Eigenvalues --- 0.15259 0.15862 0.15961 0.16380 0.17198 Eigenvalues --- 0.20728 0.21315 0.21960 0.22045 0.22738 Eigenvalues --- 0.22925 0.27272 0.29719 0.31491 0.32926 Eigenvalues --- 0.33918 0.34580 0.34702 0.34988 0.35245 Eigenvalues --- 0.35312 0.35448 0.35577 0.35592 0.35651 Eigenvalues --- 0.35994 0.42486 0.42679 0.45905 0.47260 Eigenvalues --- 0.483511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.14905709D-03 EMin= 2.78300454D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02753887 RMS(Int)= 0.00060179 Iteration 2 RMS(Cart)= 0.00069793 RMS(Int)= 0.00013701 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00013701 Iteration 1 RMS(Cart)= 0.00000617 RMS(Int)= 0.00000283 Iteration 2 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000314 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000360 Iteration 4 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000398 Iteration 5 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000425 Iteration 6 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83400 0.00006 0.00000 0.00022 0.00022 2.83422 R2 2.63847 -0.00007 0.00000 0.00038 0.00038 2.63885 R3 2.64249 0.00004 0.00000 0.00001 0.00001 2.64250 R4 2.89373 -0.00054 0.00000 -0.00443 -0.00443 2.88930 R5 3.85950 -0.00223 0.00000 -0.00322 -0.00322 3.85629 R6 2.05298 0.00054 0.00000 0.00040 0.00040 2.05338 R7 2.89866 -0.00032 0.00000 0.00009 0.00009 2.89875 R8 2.06128 0.00080 0.00000 0.00055 0.00055 2.06183 R9 2.06034 -0.00046 0.00000 -0.00006 -0.00006 2.06028 R10 2.06355 -0.00002 0.00000 -0.00006 -0.00006 2.06349 R11 2.06523 0.00016 0.00000 -0.00023 -0.00023 2.06499 R12 2.06580 -0.00051 0.00000 -0.00088 -0.00088 2.06492 R13 2.62926 -0.00011 0.00000 -0.00067 -0.00067 2.62860 R14 2.04940 0.00002 0.00000 0.00003 0.00003 2.04943 R15 2.62541 0.00016 0.00000 0.00028 0.00028 2.62569 R16 2.04752 -0.00001 0.00000 0.00004 0.00004 2.04756 R17 2.63275 -0.00009 0.00000 0.00010 0.00010 2.63285 R18 2.04739 -0.00001 0.00000 -0.00010 -0.00010 2.04730 R19 2.62226 0.00011 0.00000 -0.00017 -0.00017 2.62209 R20 2.04765 0.00001 0.00000 0.00004 0.00004 2.04769 R21 2.04709 0.00008 0.00000 -0.00012 -0.00012 2.04697 A1 2.08402 0.00015 0.00000 -0.00013 -0.00013 2.08389 A2 2.12998 -0.00019 0.00000 -0.00013 -0.00013 2.12985 A3 2.06907 0.00004 0.00000 0.00025 0.00025 2.06932 A4 2.03153 -0.00015 0.00000 0.00099 0.00058 2.03211 A5 1.92641 -0.00223 0.00000 -0.03486 -0.03495 1.89146 A6 1.88975 0.00206 0.00000 0.03634 0.03632 1.92607 A7 1.90647 0.00148 0.00000 -0.00646 -0.00686 1.89961 A8 1.92709 -0.00142 0.00000 0.00096 0.00059 1.92767 A9 1.76369 0.00029 0.00000 0.00357 0.00394 1.76762 A10 1.94158 -0.00006 0.00000 0.00214 0.00177 1.94335 A11 1.92335 -0.00159 0.00000 -0.00148 -0.00191 1.92144 A12 1.90540 0.00150 0.00000 -0.00176 -0.00212 1.90328 A13 1.89089 0.00195 0.00000 0.03973 0.03980 1.93068 A14 1.93720 -0.00182 0.00000 -0.03856 -0.03849 1.89870 A15 1.86387 -0.00002 0.00000 0.00005 0.00047 1.86434 A16 1.92777 -0.00009 0.00000 -0.00135 -0.00135 1.92642 A17 1.93510 0.00112 0.00000 0.00128 0.00128 1.93638 A18 1.95225 -0.00115 0.00000 0.00021 0.00021 1.95245 A19 1.88150 -0.00031 0.00000 -0.00019 -0.00019 1.88130 A20 1.87960 0.00044 0.00000 0.00078 0.00078 1.88039 A21 1.88510 0.00000 0.00000 -0.00075 -0.00075 1.88435 A22 2.11055 -0.00008 0.00000 0.00008 0.00008 2.11063 A23 2.08437 0.00006 0.00000 -0.00138 -0.00138 2.08299 A24 2.08827 0.00002 0.00000 0.00130 0.00130 2.08957 A25 2.09409 0.00005 0.00000 -0.00032 -0.00032 2.09377 A26 2.09100 -0.00004 0.00000 0.00060 0.00060 2.09160 A27 2.09809 -0.00002 0.00000 -0.00028 -0.00028 2.09781 A28 2.08744 0.00008 0.00000 0.00034 0.00034 2.08778 A29 2.09862 -0.00004 0.00000 0.00031 0.00031 2.09893 A30 2.09712 -0.00004 0.00000 -0.00065 -0.00065 2.09647 A31 2.09980 -0.00019 0.00000 -0.00006 -0.00006 2.09974 A32 2.09444 0.00005 0.00000 -0.00143 -0.00143 2.09301 A33 2.08894 0.00014 0.00000 0.00149 0.00149 2.09043 A34 2.10540 0.00010 0.00000 -0.00028 -0.00028 2.10511 A35 2.09225 -0.00017 0.00000 0.00018 0.00018 2.09243 A36 2.08528 0.00008 0.00000 0.00011 0.00011 2.08539 D1 2.22658 -0.00011 0.00000 0.02315 0.02316 2.24974 D2 -1.87118 -0.00013 0.00000 -0.01527 -0.01497 -1.88615 D3 0.04441 0.00018 0.00000 -0.00932 -0.00964 0.03476 D4 -0.89837 -0.00012 0.00000 0.02402 0.02403 -0.87434 D5 1.28704 -0.00014 0.00000 -0.01440 -0.01410 1.27295 D6 -3.08055 0.00017 0.00000 -0.00845 -0.00877 -3.08932 D7 -3.11802 0.00009 0.00000 0.00079 0.00079 -3.11723 D8 0.02479 0.00004 0.00000 0.00094 0.00094 0.02573 D9 0.00751 0.00010 0.00000 -0.00005 -0.00005 0.00746 D10 -3.13285 0.00005 0.00000 0.00009 0.00009 -3.13276 D11 3.12162 -0.00008 0.00000 -0.00122 -0.00122 3.12039 D12 -0.04450 0.00001 0.00000 -0.00078 -0.00078 -0.04528 D13 -0.00348 -0.00009 0.00000 -0.00035 -0.00035 -0.00383 D14 3.11359 -0.00000 0.00000 0.00009 0.00009 3.11368 D15 -1.46608 -0.00105 0.00000 0.00000 0.00001 -1.46607 D16 0.63150 0.00030 0.00000 0.05029 0.05026 0.68176 D17 2.67336 0.00025 0.00000 0.04845 0.04848 2.72184 D18 2.62162 0.00083 0.00000 0.05244 0.05245 2.67406 D19 -1.56398 0.00218 0.00000 0.10273 0.10270 -1.46129 D20 0.47787 0.00213 0.00000 0.10089 0.10092 0.57879 D21 0.69701 0.00043 0.00000 0.05113 0.05110 0.74811 D22 2.79460 0.00179 0.00000 0.10141 0.10135 2.89595 D23 -1.44673 0.00173 0.00000 0.09958 0.09957 -1.34716 D24 3.10391 -0.00060 0.00000 0.02199 0.02202 3.12593 D25 -1.09475 -0.00034 0.00000 0.02170 0.02173 -1.07302 D26 1.01057 -0.00034 0.00000 0.02178 0.02181 1.03238 D27 0.98723 0.00012 0.00000 -0.00358 -0.00384 0.98339 D28 3.07175 0.00039 0.00000 -0.00387 -0.00413 3.06763 D29 -1.10610 0.00039 0.00000 -0.00380 -0.00405 -1.11015 D30 -1.05392 0.00001 0.00000 -0.00558 -0.00536 -1.05928 D31 1.03060 0.00028 0.00000 -0.00587 -0.00565 1.02495 D32 3.13593 0.00027 0.00000 -0.00579 -0.00557 3.13036 D33 -0.00568 -0.00005 0.00000 0.00037 0.00037 -0.00532 D34 3.13840 -0.00004 0.00000 0.00001 0.00001 3.13841 D35 3.13468 -0.00000 0.00000 0.00022 0.00022 3.13490 D36 -0.00442 0.00001 0.00000 -0.00014 -0.00014 -0.00456 D37 -0.00030 0.00000 0.00000 -0.00027 -0.00027 -0.00057 D38 -3.13817 0.00001 0.00000 0.00033 0.00033 -3.13784 D39 3.13879 -0.00001 0.00000 0.00009 0.00009 3.13888 D40 0.00093 -0.00000 0.00000 0.00069 0.00069 0.00162 D41 0.00430 0.00001 0.00000 -0.00013 -0.00013 0.00417 D42 -3.13318 0.00000 0.00000 0.00039 0.00039 -3.13279 D43 -3.14102 -0.00000 0.00000 -0.00073 -0.00073 3.14144 D44 0.00469 -0.00001 0.00000 -0.00021 -0.00021 0.00448 D45 -0.00238 0.00004 0.00000 0.00045 0.00045 -0.00193 D46 -3.11955 -0.00004 0.00000 0.00001 0.00001 -3.11954 D47 3.13511 0.00004 0.00000 -0.00008 -0.00008 3.13504 D48 0.01794 -0.00004 0.00000 -0.00052 -0.00052 0.01743 Item Value Threshold Converged? Maximum Force 0.002235 0.000450 NO RMS Force 0.000701 0.000300 NO Maximum Displacement 0.124035 0.001800 NO RMS Displacement 0.027460 0.001200 NO Predicted change in Energy=-6.087515D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220355 0.350838 -0.309764 2 6 0 0.618073 1.078576 0.939886 3 6 0 2.027239 0.806135 1.466871 4 6 0 2.065078 -0.461010 2.330535 5 1 0 3.080556 -0.649250 2.685113 6 1 0 1.419713 -0.356402 3.206126 7 1 0 1.737936 -1.342707 1.774119 8 6 0 -0.980859 -0.360779 -0.335726 9 6 0 -1.366956 -1.070718 -1.467882 10 6 0 -0.555698 -1.072741 -2.595908 11 6 0 0.641776 -0.360667 -2.584197 12 6 0 1.026776 0.343264 -1.452138 13 1 0 1.950365 0.909097 -1.464626 14 1 0 1.274214 -0.352217 -3.464038 15 1 0 -0.853416 -1.621194 -3.481505 16 1 0 -2.301379 -1.619234 -1.467658 17 1 0 -1.620043 -0.356777 0.540395 18 1 0 2.729221 0.725597 0.635501 19 1 0 2.350819 1.653327 2.072031 20 35 0 0.413726 3.082028 0.610174 21 1 0 -0.117937 0.915865 1.722519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499802 0.000000 3 C 2.574598 1.528949 0.000000 4 C 3.321638 2.529438 1.533950 0.000000 5 H 4.260307 3.477790 2.170653 1.091950 0.000000 6 H 3.781551 2.799577 2.178437 1.092748 1.765110 7 H 3.084431 2.795112 2.189890 1.092708 1.764489 8 C 1.396420 2.501103 3.695903 4.049288 5.069889 9 C 2.425204 3.789083 4.863734 5.155442 6.099620 10 C 2.802729 4.302062 5.167969 5.613602 6.425797 11 C 2.420099 3.806723 4.437577 5.117661 5.813481 12 C 1.398353 2.535646 3.120223 4.004191 4.724399 13 H 2.153669 2.754160 2.934311 4.036533 4.574506 14 H 3.399169 4.676777 5.120810 5.849306 6.415852 15 H 3.886108 5.385419 6.219045 6.606319 7.378888 16 H 3.403094 4.647327 5.764617 5.902008 6.866702 17 H 2.147220 2.688679 3.938704 4.098241 5.175034 18 H 2.707098 2.161988 1.091073 2.173077 2.492900 19 H 3.450840 2.148138 1.090255 2.149161 2.492037 20 Br 2.888439 2.040658 2.918398 4.270799 5.033864 21 H 2.136322 1.086601 2.163141 2.651608 3.688703 6 7 8 9 10 6 H 0.000000 7 H 1.767684 0.000000 8 C 4.278724 3.578754 0.000000 9 C 5.488362 4.497211 1.390993 0.000000 10 C 6.170817 4.942749 2.407504 1.389455 0.000000 11 C 5.842349 4.600097 2.772826 2.405272 1.393244 12 C 4.726876 3.709041 2.402634 2.780205 2.411949 13 H 4.868161 3.950344 3.388078 3.863197 3.389370 14 H 6.671752 5.351112 3.856393 3.387722 2.149740 15 H 7.175738 5.866365 3.391285 2.149750 1.083383 16 H 6.106187 5.186680 2.146800 1.083521 2.149188 17 H 4.043048 3.710816 1.084509 2.146379 3.388485 18 H 3.081176 2.560660 3.986000 4.942635 4.946385 19 H 2.488401 3.072555 4.577553 5.811476 6.137502 20 Br 4.424226 4.763043 3.833082 4.973374 5.336745 21 H 2.486789 2.923710 2.571153 3.960457 4.774411 11 12 13 14 15 11 C 0.000000 12 C 1.387552 0.000000 13 H 2.139660 1.083208 0.000000 14 H 1.083591 2.143050 2.458809 0.000000 15 H 2.151671 3.393014 4.281513 2.477381 0.000000 16 H 3.390105 3.863710 4.946695 4.286693 2.480359 17 H 3.857320 3.386133 4.286065 4.940873 4.285108 18 H 3.987964 2.720798 2.247404 4.481624 5.940746 19 H 5.353266 3.986116 3.636232 5.985762 7.199400 20 Br 4.701932 3.482785 3.374564 5.397563 6.361430 21 H 4.555711 3.422965 3.799449 5.517834 5.836048 16 17 18 19 20 16 H 0.000000 17 H 2.467852 0.000000 18 H 5.935356 4.482932 0.000000 19 H 6.699402 4.706821 1.751424 0.000000 20 Br 5.813007 3.995806 3.303774 2.816121 0.000000 21 H 4.622918 2.296379 3.053542 2.600147 2.492436 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3042019 0.6014790 0.4899186 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 740.0295398396 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.28D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.004342 -0.011524 -0.023044 Rot= 0.999985 0.004501 0.000756 0.002978 Ang= 0.62 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83533551 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001055572 -0.002447409 0.001650097 2 6 0.001740347 0.002681905 -0.003101021 3 6 -0.001285812 0.000779123 0.003594456 4 6 0.000507081 -0.001560704 -0.002442621 5 1 -0.000015989 0.000006701 0.000016929 6 1 -0.000004115 0.000037484 0.000020079 7 1 0.000025747 0.000047128 -0.000055006 8 6 0.000251442 0.000265257 0.000257938 9 6 0.000007755 -0.000121384 -0.000221482 10 6 0.000042521 0.000082327 0.000043155 11 6 -0.000226487 -0.000181661 -0.000168784 12 6 -0.000006122 0.000040307 0.000150601 13 1 0.000015720 0.000016187 -0.000001436 14 1 0.000095554 0.000078013 0.000097663 15 1 -0.000043267 -0.000043742 0.000012949 16 1 -0.000000463 0.000033415 0.000027764 17 1 -0.000080694 -0.000090088 -0.000071119 18 1 0.000026140 0.000183456 0.000055776 19 1 0.000034272 0.000130002 0.000145187 20 35 0.000049929 -0.000107479 -0.000019671 21 1 -0.000077986 0.000171162 0.000008545 ------------------------------------------------------------------- Cartesian Forces: Max 0.003594456 RMS 0.000926690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002762311 RMS 0.000460355 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 47 out of 61 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= -6.02D-04 DEPred=-6.09D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 1.4283D+00 7.3587D-01 Trust test= 9.90D-01 RLast= 2.45D-01 DXMaxT set to 8.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00278 0.00309 0.01327 0.01653 0.02035 Eigenvalues --- 0.02059 0.02184 0.02246 0.02308 0.02568 Eigenvalues --- 0.02714 0.02858 0.03401 0.04225 0.05174 Eigenvalues --- 0.05380 0.05556 0.07580 0.10096 0.11333 Eigenvalues --- 0.12057 0.12585 0.13708 0.14433 0.14783 Eigenvalues --- 0.15267 0.15859 0.15963 0.16373 0.17221 Eigenvalues --- 0.20757 0.21275 0.21928 0.22055 0.22761 Eigenvalues --- 0.22964 0.27266 0.29728 0.31488 0.32894 Eigenvalues --- 0.33921 0.34581 0.34697 0.34997 0.35249 Eigenvalues --- 0.35305 0.35446 0.35577 0.35593 0.35651 Eigenvalues --- 0.35987 0.42487 0.42676 0.45910 0.47259 Eigenvalues --- 0.483551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.21508849D-06 EMin= 2.78263244D-03 Quartic linear search produced a step of 0.04441. Iteration 1 RMS(Cart)= 0.00225603 RMS(Int)= 0.00000733 Iteration 2 RMS(Cart)= 0.00000419 RMS(Int)= 0.00000653 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000653 Iteration 1 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83422 -0.00007 0.00001 -0.00013 -0.00012 2.83409 R2 2.63885 -0.00014 0.00002 -0.00033 -0.00032 2.63854 R3 2.64250 -0.00010 0.00000 -0.00020 -0.00020 2.64230 R4 2.88930 -0.00013 -0.00020 -0.00047 -0.00067 2.88863 R5 3.85629 -0.00011 -0.00014 0.00062 0.00047 3.85676 R6 2.05338 0.00003 0.00002 -0.00005 -0.00004 2.05334 R7 2.89875 -0.00016 0.00000 -0.00042 -0.00042 2.89833 R8 2.06183 -0.00004 0.00002 -0.00030 -0.00028 2.06155 R9 2.06028 0.00019 -0.00000 0.00068 0.00068 2.06097 R10 2.06349 -0.00001 -0.00000 -0.00004 -0.00004 2.06345 R11 2.06499 0.00002 -0.00001 0.00003 0.00002 2.06501 R12 2.06492 -0.00002 -0.00004 0.00001 -0.00003 2.06489 R13 2.62860 0.00017 -0.00003 0.00043 0.00040 2.62899 R14 2.04943 -0.00001 0.00000 -0.00003 -0.00003 2.04940 R15 2.62569 -0.00008 0.00001 -0.00020 -0.00019 2.62550 R16 2.04756 -0.00002 0.00000 -0.00004 -0.00004 2.04752 R17 2.63285 -0.00007 0.00000 -0.00015 -0.00015 2.63270 R18 2.04730 0.00002 -0.00000 0.00006 0.00006 2.04736 R19 2.62209 0.00011 -0.00001 0.00023 0.00022 2.62232 R20 2.04769 -0.00002 0.00000 -0.00006 -0.00006 2.04763 R21 2.04697 0.00002 -0.00001 0.00002 0.00001 2.04698 A1 2.08389 0.00004 -0.00001 0.00007 0.00007 2.08395 A2 2.12985 -0.00003 -0.00001 0.00004 0.00003 2.12988 A3 2.06932 -0.00001 0.00001 -0.00011 -0.00010 2.06922 A4 2.03211 -0.00022 0.00003 -0.00055 -0.00054 2.03157 A5 1.89146 0.00112 -0.00155 0.00041 -0.00115 1.89032 A6 1.92607 -0.00094 0.00161 0.00001 0.00162 1.92769 A7 1.89961 0.00009 -0.00030 -0.00079 -0.00112 1.89850 A8 1.92767 0.00009 0.00003 0.00173 0.00174 1.92942 A9 1.76762 -0.00006 0.00017 -0.00091 -0.00072 1.76691 A10 1.94335 -0.00017 0.00008 -0.00061 -0.00055 1.94280 A11 1.92144 0.00011 -0.00008 0.00116 0.00106 1.92250 A12 1.90328 -0.00001 -0.00009 -0.00086 -0.00097 1.90231 A13 1.93068 -0.00101 0.00177 0.00070 0.00247 1.93316 A14 1.89870 0.00117 -0.00171 0.00032 -0.00139 1.89732 A15 1.86434 -0.00007 0.00002 -0.00077 -0.00072 1.86362 A16 1.92642 0.00003 -0.00006 0.00037 0.00031 1.92673 A17 1.93638 -0.00003 0.00006 -0.00060 -0.00055 1.93584 A18 1.95245 -0.00009 0.00001 -0.00023 -0.00022 1.95223 A19 1.88130 -0.00000 -0.00001 -0.00005 -0.00006 1.88125 A20 1.88039 0.00003 0.00003 0.00003 0.00006 1.88045 A21 1.88435 0.00007 -0.00003 0.00051 0.00048 1.88483 A22 2.11063 -0.00002 0.00000 -0.00003 -0.00003 2.11060 A23 2.08299 0.00015 -0.00006 0.00101 0.00094 2.08393 A24 2.08957 -0.00013 0.00006 -0.00097 -0.00091 2.08866 A25 2.09377 0.00004 -0.00001 0.00020 0.00019 2.09396 A26 2.09160 -0.00006 0.00003 -0.00037 -0.00035 2.09126 A27 2.09781 0.00002 -0.00001 0.00017 0.00016 2.09797 A28 2.08778 -0.00005 0.00002 -0.00027 -0.00025 2.08752 A29 2.09893 -0.00003 0.00001 -0.00024 -0.00022 2.09871 A30 2.09647 0.00008 -0.00003 0.00051 0.00048 2.09695 A31 2.09974 0.00001 -0.00000 0.00009 0.00008 2.09983 A32 2.09301 0.00015 -0.00006 0.00107 0.00101 2.09402 A33 2.09043 -0.00016 0.00007 -0.00116 -0.00110 2.08933 A34 2.10511 0.00003 -0.00001 0.00013 0.00011 2.10523 A35 2.09243 -0.00002 0.00001 0.00008 0.00009 2.09252 A36 2.08539 -0.00002 0.00001 -0.00021 -0.00020 2.08519 D1 2.24974 -0.00059 0.00103 0.00128 0.00231 2.25206 D2 -1.88615 0.00028 -0.00066 0.00017 -0.00048 -1.88663 D3 0.03476 0.00032 -0.00043 -0.00068 -0.00112 0.03364 D4 -0.87434 -0.00059 0.00107 0.00142 0.00249 -0.87185 D5 1.27295 0.00028 -0.00063 0.00031 -0.00030 1.27264 D6 -3.08932 0.00032 -0.00039 -0.00054 -0.00095 -3.09027 D7 -3.11723 -0.00000 0.00004 -0.00004 -0.00000 -3.11723 D8 0.02573 -0.00000 0.00004 -0.00011 -0.00006 0.02567 D9 0.00746 -0.00000 -0.00000 -0.00017 -0.00017 0.00729 D10 -3.13276 -0.00000 0.00000 -0.00024 -0.00023 -3.13299 D11 3.12039 -0.00000 -0.00005 -0.00002 -0.00008 3.12032 D12 -0.04528 -0.00000 -0.00003 -0.00011 -0.00014 -0.04542 D13 -0.00383 0.00000 -0.00002 0.00011 0.00010 -0.00374 D14 3.11368 0.00000 0.00000 0.00003 0.00003 3.11371 D15 -1.46607 0.00276 0.00000 0.00000 0.00000 -1.46607 D16 0.68176 0.00144 0.00223 0.00130 0.00353 0.68529 D17 2.72184 0.00142 0.00215 0.00054 0.00269 2.72453 D18 2.67406 0.00136 0.00233 0.00049 0.00282 2.67688 D19 -1.46129 0.00004 0.00456 0.00179 0.00635 -1.45494 D20 0.57879 0.00001 0.00448 0.00103 0.00551 0.58430 D21 0.74811 0.00134 0.00227 0.00111 0.00338 0.75149 D22 2.89595 0.00002 0.00450 0.00241 0.00690 2.90285 D23 -1.34716 -0.00001 0.00442 0.00164 0.00607 -1.34110 D24 3.12593 -0.00044 0.00098 0.00309 0.00407 3.13000 D25 -1.07302 -0.00044 0.00097 0.00289 0.00385 -1.06917 D26 1.03238 -0.00043 0.00097 0.00296 0.00393 1.03631 D27 0.98339 0.00024 -0.00017 0.00153 0.00135 0.98474 D28 3.06763 0.00024 -0.00018 0.00132 0.00113 3.06876 D29 -1.11015 0.00025 -0.00018 0.00140 0.00120 -1.10895 D30 -1.05928 0.00021 -0.00024 0.00186 0.00164 -1.05764 D31 1.02495 0.00021 -0.00025 0.00166 0.00142 1.02637 D32 3.13036 0.00022 -0.00025 0.00173 0.00149 3.13185 D33 -0.00532 0.00000 0.00002 0.00007 0.00009 -0.00523 D34 3.13841 0.00001 0.00000 0.00018 0.00018 3.13858 D35 3.13490 0.00000 0.00001 0.00015 0.00015 3.13506 D36 -0.00456 0.00001 -0.00001 0.00025 0.00024 -0.00432 D37 -0.00057 0.00000 -0.00001 0.00007 0.00006 -0.00051 D38 -3.13784 -0.00001 0.00001 -0.00042 -0.00041 -3.13825 D39 3.13888 -0.00000 0.00000 -0.00003 -0.00003 3.13885 D40 0.00162 -0.00001 0.00003 -0.00053 -0.00050 0.00112 D41 0.00417 -0.00000 -0.00001 -0.00013 -0.00013 0.00403 D42 -3.13279 -0.00001 0.00002 -0.00042 -0.00040 -3.13320 D43 3.14144 0.00001 -0.00003 0.00037 0.00034 -3.14141 D44 0.00448 0.00000 -0.00001 0.00008 0.00007 0.00455 D45 -0.00193 0.00000 0.00002 0.00003 0.00005 -0.00188 D46 -3.11954 0.00000 0.00000 0.00011 0.00011 -3.11943 D47 3.13504 0.00001 -0.00000 0.00033 0.00032 3.13536 D48 0.01743 0.00001 -0.00002 0.00041 0.00039 0.01781 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.008993 0.001800 NO RMS Displacement 0.002255 0.001200 NO Predicted change in Energy=-2.723034D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219903 0.350415 -0.308846 2 6 0 0.617522 1.077843 0.940940 3 6 0 2.027132 0.806262 1.466155 4 6 0 2.066111 -0.461453 2.328536 5 1 0 3.081025 -0.647575 2.685771 6 1 0 1.418166 -0.358828 3.202467 7 1 0 1.742661 -1.343303 1.770234 8 6 0 -0.981684 -0.360217 -0.335497 9 6 0 -1.367691 -1.069949 -1.468071 10 6 0 -0.555942 -1.072782 -2.595620 11 6 0 0.642051 -0.361752 -2.583030 12 6 0 1.026911 0.342001 -1.450669 13 1 0 1.950987 0.907057 -1.462810 14 1 0 1.275986 -0.353437 -3.461756 15 1 0 -0.853738 -1.621450 -3.481096 16 1 0 -2.302645 -1.617518 -1.468120 17 1 0 -1.621997 -0.356396 0.539782 18 1 0 2.729717 0.730356 0.635052 19 1 0 2.348714 1.652812 2.073923 20 35 0 0.415011 3.081296 0.608560 21 1 0 -0.118640 0.917646 1.723922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499738 0.000000 3 C 2.573811 1.528597 0.000000 4 C 3.320150 2.528491 1.533728 0.000000 5 H 4.260250 3.477118 2.170666 1.091929 0.000000 6 H 3.777324 2.796347 2.177855 1.092758 1.765064 7 H 3.083836 2.795642 2.189524 1.092695 1.764501 8 C 1.396253 2.500953 3.695890 4.049244 5.071119 9 C 2.425220 3.789118 4.863607 5.155142 6.101137 10 C 2.802991 4.302262 5.167310 5.612147 6.426618 11 C 2.420187 3.806757 4.436058 5.114819 5.812964 12 C 1.398245 2.535518 3.118307 4.000983 4.723217 13 H 2.153632 2.754143 2.931688 4.032416 4.572154 14 H 3.398758 4.676095 5.117951 5.844951 6.413795 15 H 3.886403 5.385646 6.218399 6.604766 7.379772 16 H 3.402929 4.647140 5.764689 5.902297 6.868733 17 H 2.147638 2.689501 3.940316 4.100344 5.177690 18 H 2.708222 2.162332 1.090926 2.174551 2.495508 19 H 3.450458 2.147385 1.090616 2.148210 2.490465 20 Br 2.887457 2.040909 2.917222 4.270306 5.032585 21 H 2.137407 1.086582 2.164068 2.653415 3.689570 6 7 8 9 10 6 H 0.000000 7 H 1.767987 0.000000 8 C 4.275099 3.580868 0.000000 9 C 5.484580 4.498403 1.391202 0.000000 10 C 6.166412 4.941400 2.407729 1.389356 0.000000 11 C 5.837323 4.596269 2.772711 2.404941 1.393165 12 C 4.721855 3.704964 2.402326 2.779932 2.412042 13 H 4.863247 3.944628 3.387828 3.862927 3.389353 14 H 6.665741 5.345216 3.856243 3.387801 2.150258 15 H 7.171176 5.864735 3.391441 2.149551 1.083415 16 H 6.102713 5.189087 2.146759 1.083499 2.149177 17 H 4.041347 3.716036 1.084494 2.145996 3.388277 18 H 3.081900 2.561832 3.988210 4.944996 4.948142 19 H 2.487213 3.071845 4.577023 5.811266 6.137631 20 Br 4.423700 4.763319 3.832233 4.972249 5.335342 21 H 2.485408 2.928904 2.572739 3.962257 4.776136 11 12 13 14 15 11 C 0.000000 12 C 1.387670 0.000000 13 H 2.139645 1.083214 0.000000 14 H 1.083559 2.142462 2.457693 0.000000 15 H 2.151917 3.393319 4.281741 2.478700 0.000000 16 H 3.389868 3.863412 4.946401 4.287083 2.480205 17 H 3.857188 3.386202 4.286362 4.940710 4.284628 18 H 3.988371 2.720405 2.244698 4.480154 5.942627 19 H 5.353352 3.985992 3.636319 5.984941 7.199633 20 Br 4.700252 3.481175 3.372997 5.395010 6.360096 21 H 4.556901 3.423694 3.799833 5.518323 5.837773 16 17 18 19 20 16 H 0.000000 17 H 2.466856 0.000000 18 H 5.938056 4.486371 0.000000 19 H 6.698974 4.707128 1.751124 0.000000 20 Br 5.811807 3.996481 3.299315 2.815503 0.000000 21 H 4.624507 2.299012 3.055136 2.598231 2.492027 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3045242 0.6017829 0.4901669 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 740.1420776136 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.28D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.000005 -0.000398 -0.000266 Rot= 1.000000 0.000140 -0.000015 0.000178 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83533840 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001162490 -0.002512524 0.001813108 2 6 0.001873509 0.002974987 -0.003508642 3 6 -0.001347647 0.001194988 0.004230418 4 6 0.000607030 -0.001701138 -0.002544166 5 1 0.000003085 0.000001476 0.000007529 6 1 0.000003549 -0.000001398 0.000003897 7 1 0.000000008 0.000007203 -0.000000732 8 6 0.000054082 0.000068049 0.000062969 9 6 0.000001963 -0.000031700 -0.000048533 10 6 0.000029756 0.000020733 0.000004841 11 6 -0.000057089 -0.000046336 -0.000048052 12 6 0.000000163 -0.000004490 0.000022034 13 1 0.000002425 0.000006665 -0.000003404 14 1 0.000027381 0.000021389 0.000020878 15 1 -0.000010625 -0.000007657 0.000006167 16 1 -0.000006392 0.000013014 0.000010286 17 1 -0.000022000 -0.000028012 -0.000018161 18 1 0.000007143 0.000002836 0.000000242 19 1 0.000007383 0.000017355 -0.000002723 20 35 -0.000002516 -0.000002467 -0.000000800 21 1 -0.000008717 0.000007025 -0.000007157 ------------------------------------------------------------------- Cartesian Forces: Max 0.004230418 RMS 0.001027614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002941585 RMS 0.000484826 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 47 out of 61 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= -2.89D-06 DEPred=-2.72D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 1.4283D+00 5.1502D-02 Trust test= 1.06D+00 RLast= 1.72D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00279 0.00308 0.01382 0.01654 0.02031 Eigenvalues --- 0.02062 0.02184 0.02246 0.02308 0.02569 Eigenvalues --- 0.02714 0.02858 0.03404 0.04211 0.05170 Eigenvalues --- 0.05382 0.05555 0.07566 0.10095 0.11326 Eigenvalues --- 0.12072 0.12567 0.13350 0.14138 0.14568 Eigenvalues --- 0.15271 0.15853 0.15959 0.16372 0.17204 Eigenvalues --- 0.20738 0.21273 0.21848 0.22049 0.22616 Eigenvalues --- 0.22896 0.27266 0.29690 0.31487 0.32873 Eigenvalues --- 0.33932 0.34562 0.34679 0.35015 0.35202 Eigenvalues --- 0.35302 0.35448 0.35577 0.35591 0.35651 Eigenvalues --- 0.35969 0.42484 0.42572 0.45590 0.47265 Eigenvalues --- 0.483491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.32695688D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03220 -0.03220 Iteration 1 RMS(Cart)= 0.00045943 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83409 -0.00000 -0.00000 0.00002 0.00001 2.83411 R2 2.63854 -0.00003 -0.00001 -0.00006 -0.00007 2.63846 R3 2.64230 -0.00000 -0.00001 0.00000 -0.00001 2.64229 R4 2.88863 0.00001 -0.00002 0.00001 -0.00001 2.88862 R5 3.85676 -0.00000 0.00002 0.00002 0.00003 3.85679 R6 2.05334 -0.00000 -0.00000 -0.00001 -0.00001 2.05333 R7 2.89833 -0.00001 -0.00001 -0.00003 -0.00004 2.89828 R8 2.06155 0.00000 -0.00001 0.00001 0.00001 2.06156 R9 2.06097 0.00001 0.00002 0.00003 0.00006 2.06102 R10 2.06345 0.00001 -0.00000 0.00001 0.00001 2.06346 R11 2.06501 0.00000 0.00000 0.00000 0.00000 2.06502 R12 2.06489 -0.00001 -0.00000 -0.00001 -0.00002 2.06488 R13 2.62899 0.00004 0.00001 0.00008 0.00010 2.62909 R14 2.04940 -0.00000 -0.00000 -0.00000 -0.00001 2.04939 R15 2.62550 -0.00000 -0.00001 -0.00000 -0.00001 2.62549 R16 2.04752 -0.00000 -0.00000 -0.00000 -0.00000 2.04751 R17 2.63270 -0.00003 -0.00000 -0.00006 -0.00007 2.63263 R18 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R19 2.62232 0.00002 0.00001 0.00005 0.00006 2.62238 R20 2.04763 -0.00000 -0.00000 -0.00000 -0.00000 2.04763 R21 2.04698 0.00001 0.00000 0.00001 0.00001 2.04699 A1 2.08395 0.00001 0.00000 0.00005 0.00005 2.08400 A2 2.12988 -0.00000 0.00000 0.00001 0.00001 2.12989 A3 2.06922 -0.00001 -0.00000 -0.00006 -0.00006 2.06916 A4 2.03157 -0.00004 -0.00002 -0.00012 -0.00014 2.03143 A5 1.89032 0.00111 -0.00004 -0.00002 -0.00006 1.89026 A6 1.92769 -0.00105 0.00005 0.00001 0.00006 1.92775 A7 1.89850 0.00012 -0.00004 0.00005 0.00001 1.89851 A8 1.92942 -0.00006 0.00006 0.00013 0.00019 1.92960 A9 1.76691 -0.00002 -0.00002 -0.00004 -0.00006 1.76685 A10 1.94280 0.00000 -0.00002 0.00005 0.00003 1.94283 A11 1.92250 0.00005 0.00003 -0.00002 0.00001 1.92251 A12 1.90231 -0.00003 -0.00003 0.00002 -0.00001 1.90230 A13 1.93316 -0.00117 0.00008 -0.00007 0.00001 1.93316 A14 1.89732 0.00119 -0.00004 0.00013 0.00009 1.89740 A15 1.86362 -0.00002 -0.00002 -0.00011 -0.00013 1.86349 A16 1.92673 0.00000 0.00001 0.00001 0.00002 1.92675 A17 1.93584 0.00000 -0.00002 0.00004 0.00003 1.93586 A18 1.95223 -0.00001 -0.00001 -0.00004 -0.00005 1.95219 A19 1.88125 -0.00001 -0.00000 -0.00005 -0.00005 1.88119 A20 1.88045 0.00000 0.00000 0.00004 0.00004 1.88049 A21 1.88483 0.00000 0.00002 -0.00000 0.00001 1.88484 A22 2.11060 -0.00001 -0.00000 -0.00003 -0.00003 2.11057 A23 2.08393 0.00004 0.00003 0.00029 0.00033 2.08426 A24 2.08866 -0.00004 -0.00003 -0.00027 -0.00030 2.08836 A25 2.09396 0.00001 0.00001 0.00007 0.00008 2.09404 A26 2.09126 -0.00002 -0.00001 -0.00014 -0.00015 2.09111 A27 2.09797 0.00001 0.00001 0.00006 0.00007 2.09804 A28 2.08752 -0.00001 -0.00001 -0.00005 -0.00005 2.08747 A29 2.09871 -0.00001 -0.00001 -0.00008 -0.00009 2.09862 A30 2.09695 0.00002 0.00002 0.00013 0.00014 2.09709 A31 2.09983 -0.00001 0.00000 -0.00003 -0.00003 2.09980 A32 2.09402 0.00004 0.00003 0.00029 0.00033 2.09435 A33 2.08933 -0.00004 -0.00004 -0.00026 -0.00030 2.08903 A34 2.10523 0.00002 0.00000 0.00009 0.00009 2.10532 A35 2.09252 -0.00001 0.00000 -0.00003 -0.00002 2.09250 A36 2.08519 -0.00001 -0.00001 -0.00007 -0.00007 2.08511 D1 2.25206 -0.00070 0.00007 0.00058 0.00066 2.25272 D2 -1.88663 0.00033 -0.00002 0.00054 0.00053 -1.88611 D3 0.03364 0.00037 -0.00004 0.00049 0.00046 0.03410 D4 -0.87185 -0.00070 0.00008 0.00050 0.00058 -0.87127 D5 1.27264 0.00033 -0.00001 0.00046 0.00045 1.27310 D6 -3.09027 0.00037 -0.00003 0.00041 0.00038 -3.08988 D7 -3.11723 -0.00000 -0.00000 -0.00009 -0.00009 -3.11732 D8 0.02567 -0.00000 -0.00000 -0.00015 -0.00015 0.02552 D9 0.00729 -0.00000 -0.00001 -0.00002 -0.00002 0.00727 D10 -3.13299 -0.00000 -0.00001 -0.00007 -0.00008 -3.13307 D11 3.12032 -0.00000 -0.00000 0.00005 0.00004 3.12036 D12 -0.04542 -0.00000 -0.00000 -0.00005 -0.00005 -0.04548 D13 -0.00374 -0.00000 0.00000 -0.00003 -0.00003 -0.00376 D14 3.11371 -0.00000 0.00000 -0.00013 -0.00013 3.11358 D15 -1.46607 0.00294 0.00000 0.00000 0.00000 -1.46607 D16 0.68529 0.00148 0.00011 -0.00007 0.00004 0.68533 D17 2.72453 0.00148 0.00009 -0.00020 -0.00012 2.72441 D18 2.67688 0.00139 0.00009 0.00008 0.00017 2.67706 D19 -1.45494 -0.00006 0.00020 0.00001 0.00021 -1.45473 D20 0.58430 -0.00007 0.00018 -0.00012 0.00005 0.58435 D21 0.75149 0.00138 0.00011 0.00003 0.00014 0.75163 D22 2.90285 -0.00008 0.00022 -0.00004 0.00018 2.90303 D23 -1.34110 -0.00008 0.00020 -0.00017 0.00002 -1.34107 D24 3.13000 -0.00050 0.00013 -0.00005 0.00009 3.13009 D25 -1.06917 -0.00050 0.00012 -0.00008 0.00005 -1.06912 D26 1.03631 -0.00050 0.00013 -0.00007 0.00005 1.03637 D27 0.98474 0.00026 0.00004 0.00000 0.00005 0.98479 D28 3.06876 0.00026 0.00004 -0.00003 0.00001 3.06876 D29 -1.10895 0.00026 0.00004 -0.00003 0.00001 -1.10894 D30 -1.05764 0.00024 0.00005 0.00010 0.00015 -1.05749 D31 1.02637 0.00024 0.00005 0.00006 0.00011 1.02648 D32 3.13185 0.00024 0.00005 0.00007 0.00011 3.13197 D33 -0.00523 0.00000 0.00000 0.00006 0.00006 -0.00517 D34 3.13858 0.00000 0.00001 0.00019 0.00019 3.13878 D35 3.13506 0.00000 0.00000 0.00011 0.00012 3.13517 D36 -0.00432 0.00001 0.00001 0.00024 0.00025 -0.00407 D37 -0.00051 -0.00000 0.00000 -0.00005 -0.00005 -0.00056 D38 -3.13825 -0.00000 -0.00001 -0.00004 -0.00005 -3.13830 D39 3.13885 -0.00000 -0.00000 -0.00018 -0.00018 3.13867 D40 0.00112 -0.00000 -0.00002 -0.00017 -0.00019 0.00093 D41 0.00403 0.00000 -0.00000 0.00000 0.00000 0.00403 D42 -3.13320 -0.00000 -0.00001 -0.00002 -0.00003 -3.13322 D43 -3.14141 0.00000 0.00001 -0.00001 0.00000 -3.14141 D44 0.00455 -0.00000 0.00000 -0.00003 -0.00003 0.00452 D45 -0.00188 0.00000 0.00000 0.00004 0.00004 -0.00184 D46 -3.11943 0.00000 0.00000 0.00013 0.00014 -3.11929 D47 3.13536 0.00000 0.00001 0.00006 0.00007 3.13543 D48 0.01781 0.00000 0.00001 0.00016 0.00017 0.01798 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001413 0.001800 YES RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-5.437072D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4997 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3963 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3982 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5286 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0409 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0866 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5337 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0909 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0906 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0927 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3912 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3894 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3932 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3877 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0832 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.4018 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.0332 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.5575 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.4004 -DE/DX = 0.0 ! ! A5 A(1,2,20) 108.3072 -DE/DX = 0.0011 ! ! A6 A(1,2,21) 110.4483 -DE/DX = -0.0011 ! ! A7 A(3,2,20) 108.7758 -DE/DX = 0.0001 ! ! A8 A(3,2,21) 110.5473 -DE/DX = -0.0001 ! ! A9 A(20,2,21) 101.2362 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.3142 -DE/DX = 0.0 ! ! A11 A(2,3,18) 110.1511 -DE/DX = 0.0001 ! ! A12 A(2,3,19) 108.9945 -DE/DX = 0.0 ! ! A13 A(4,3,18) 110.7618 -DE/DX = -0.0012 ! ! A14 A(4,3,19) 108.7083 -DE/DX = 0.0012 ! ! A15 A(18,3,19) 106.7775 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.3935 -DE/DX = 0.0 ! ! A17 A(3,4,6) 110.9152 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.8546 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.7875 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.742 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.9928 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.9284 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.4004 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.6712 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.9748 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.8201 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.2049 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.6063 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.247 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1464 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.3111 -DE/DX = 0.0 ! ! A32 A(10,11,14) 119.9786 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.7098 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6205 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.8928 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.4723 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 129.0334 -DE/DX = -0.0007 ! ! D2 D(8,1,2,20) -108.0961 -DE/DX = 0.0003 ! ! D3 D(8,1,2,21) 1.9275 -DE/DX = 0.0004 ! ! D4 D(12,1,2,3) -49.9533 -DE/DX = -0.0007 ! ! D5 D(12,1,2,20) 72.9171 -DE/DX = 0.0003 ! ! D6 D(12,1,2,21) -177.0592 -DE/DX = 0.0004 ! ! D7 D(2,1,8,9) -178.6042 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.4706 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.4179 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.5073 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 178.781 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -2.6025 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.214 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 178.4025 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -83.9998 -DE/DX = 0.0029 ! ! D16 D(1,2,3,18) 39.2641 -DE/DX = 0.0015 ! ! D17 D(1,2,3,19) 156.1039 -DE/DX = 0.0015 ! ! D18 D(20,2,3,4) 153.3741 -DE/DX = 0.0014 ! ! D19 D(20,2,3,18) -83.3619 -DE/DX = -0.0001 ! ! D20 D(20,2,3,19) 33.4779 -DE/DX = -0.0001 ! ! D21 D(21,2,3,4) 43.0571 -DE/DX = 0.0014 ! ! D22 D(21,2,3,18) 166.3211 -DE/DX = -0.0001 ! ! D23 D(21,2,3,19) -76.8391 -DE/DX = -0.0001 ! ! D24 D(2,3,4,5) 179.336 -DE/DX = -0.0005 ! ! D25 D(2,3,4,6) -61.2589 -DE/DX = -0.0005 ! ! D26 D(2,3,4,7) 59.3764 -DE/DX = -0.0005 ! ! D27 D(18,3,4,5) 56.4216 -DE/DX = 0.0003 ! ! D28 D(18,3,4,6) 175.8267 -DE/DX = 0.0003 ! ! D29 D(18,3,4,7) -63.538 -DE/DX = 0.0003 ! ! D30 D(19,3,4,5) -60.5984 -DE/DX = 0.0002 ! ! D31 D(19,3,4,6) 58.8067 -DE/DX = 0.0002 ! ! D32 D(19,3,4,7) 179.442 -DE/DX = 0.0002 ! ! D33 D(1,8,9,10) -0.2994 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.8277 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.6256 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.2473 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.0293 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.8084 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.8431 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) 0.064 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.2311 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.5189 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) -179.9896 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.2604 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) -0.1077 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.73 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.643 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 1.0207 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01793885 RMS(Int)= 0.00823453 Iteration 2 RMS(Cart)= 0.00020105 RMS(Int)= 0.00823352 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00823352 Iteration 1 RMS(Cart)= 0.01166832 RMS(Int)= 0.00534460 Iteration 2 RMS(Cart)= 0.00758665 RMS(Int)= 0.00592110 Iteration 3 RMS(Cart)= 0.00492944 RMS(Int)= 0.00680018 Iteration 4 RMS(Cart)= 0.00320168 RMS(Int)= 0.00751259 Iteration 5 RMS(Cart)= 0.00207903 RMS(Int)= 0.00801848 Iteration 6 RMS(Cart)= 0.00134984 RMS(Int)= 0.00836170 Iteration 7 RMS(Cart)= 0.00087633 RMS(Int)= 0.00858995 Iteration 8 RMS(Cart)= 0.00056890 RMS(Int)= 0.00874022 Iteration 9 RMS(Cart)= 0.00036930 RMS(Int)= 0.00883860 Iteration 10 RMS(Cart)= 0.00023973 RMS(Int)= 0.00890281 Iteration 11 RMS(Cart)= 0.00015562 RMS(Int)= 0.00894463 Iteration 12 RMS(Cart)= 0.00010101 RMS(Int)= 0.00897183 Iteration 13 RMS(Cart)= 0.00006557 RMS(Int)= 0.00898951 Iteration 14 RMS(Cart)= 0.00004256 RMS(Int)= 0.00900100 Iteration 15 RMS(Cart)= 0.00002763 RMS(Int)= 0.00900846 Iteration 16 RMS(Cart)= 0.00001793 RMS(Int)= 0.00901331 Iteration 17 RMS(Cart)= 0.00001164 RMS(Int)= 0.00901645 Iteration 18 RMS(Cart)= 0.00000756 RMS(Int)= 0.00901850 Iteration 19 RMS(Cart)= 0.00000491 RMS(Int)= 0.00901982 Iteration 20 RMS(Cart)= 0.00000318 RMS(Int)= 0.00902068 Iteration 21 RMS(Cart)= 0.00000207 RMS(Int)= 0.00902124 Iteration 22 RMS(Cart)= 0.00000134 RMS(Int)= 0.00902160 Iteration 23 RMS(Cart)= 0.00000087 RMS(Int)= 0.00902184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.225978 0.370451 -0.302602 2 6 0 0.619102 1.123223 0.933562 3 6 0 2.015172 0.837877 1.486968 4 6 0 2.047530 -0.486655 2.260158 5 1 0 3.056908 -0.690634 2.623346 6 1 0 1.382391 -0.449163 3.126597 7 1 0 1.741457 -1.329819 1.635730 8 6 0 -0.975064 -0.341348 -0.318875 9 6 0 -1.356942 -1.073958 -1.438295 10 6 0 -0.541540 -1.099002 -2.562944 11 6 0 0.655959 -0.387097 -2.560739 12 6 0 1.036657 0.339566 -1.441449 13 1 0 1.960387 0.904962 -1.462020 14 1 0 1.293020 -0.395869 -3.437210 15 1 0 -0.836232 -1.665626 -3.438116 16 1 0 -2.291675 -1.621848 -1.430328 17 1 0 -1.618429 -0.320622 0.553938 18 1 0 2.739123 0.778910 0.672944 19 1 0 2.321642 1.670873 2.120846 20 35 0 0.418198 3.133300 0.642418 21 1 0 -0.134084 0.943505 1.695900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499772 0.000000 3 C 2.573377 1.528624 0.000000 4 C 3.258899 2.528235 1.534032 0.000000 5 H 4.207285 3.476830 2.170925 1.091951 0.000000 6 H 3.710589 2.804356 2.178364 1.092947 1.765100 7 H 2.990773 2.787496 2.189967 1.092939 1.764754 8 C 1.396217 2.500986 3.686889 3.976003 5.003545 9 C 2.425232 3.789203 4.856278 5.061019 6.010486 10 C 2.803127 4.302433 5.166243 5.508227 6.325599 11 C 2.420319 3.806910 4.442066 5.018708 5.721139 12 C 1.398258 2.535576 3.127528 3.925099 4.654599 13 H 2.153631 2.754177 2.950259 3.974770 4.520896 14 H 3.398763 4.676051 5.127491 5.747828 6.318902 15 H 3.886559 5.385837 6.217273 6.494334 7.269695 16 H 3.402880 4.647151 5.754111 5.808360 6.775454 17 H 2.147807 2.689860 3.926286 4.046975 5.126220 18 H 2.726615 2.163553 1.090971 2.144576 2.462644 19 H 3.457746 2.146673 1.090691 2.179328 2.523854 20 Br 2.926320 2.040965 2.921054 4.286710 5.050677 21 H 2.109988 1.086622 2.161969 2.668929 3.703107 6 7 8 9 10 6 H 0.000000 7 H 1.768380 0.000000 8 C 4.176182 3.489561 0.000000 9 C 5.360276 4.372090 1.391276 0.000000 10 C 6.041083 4.784790 2.407868 1.389368 0.000000 11 C 5.733877 4.435919 2.772776 2.404877 1.393132 12 C 4.648513 3.571081 2.402257 2.779816 2.412040 13 H 4.819039 3.825994 3.387764 3.862818 3.389329 14 H 6.564632 5.177652 3.856318 3.387885 2.150430 15 H 7.035448 5.700978 3.391556 2.149533 1.083435 16 H 5.969884 5.074657 2.146736 1.083501 2.149224 17 H 3.954746 3.671183 1.084504 2.145899 3.388291 18 H 3.060932 2.523694 4.004231 4.966709 4.975970 19 H 2.527505 3.094528 4.568319 5.808060 6.148813 20 Br 4.464847 4.759949 3.865029 5.018118 5.395167 21 H 2.507213 2.947757 2.533261 3.922846 4.740845 11 12 13 14 15 11 C 0.000000 12 C 1.387725 0.000000 13 H 2.139658 1.083224 0.000000 14 H 1.083570 2.142346 2.457421 0.000000 15 H 2.151990 3.393403 4.281817 2.479112 0.000000 16 H 3.389836 3.863297 4.946293 4.287265 2.480211 17 H 3.857262 3.386280 4.286498 4.940795 4.284549 18 H 4.019434 2.749922 2.276046 4.512725 5.971577 19 H 5.378381 4.014164 3.681582 6.018427 7.211550 20 Br 4.765495 3.539766 3.431107 5.464770 6.422931 21 H 4.529200 3.402695 3.789558 5.493575 5.801612 16 17 18 19 20 16 H 0.000000 17 H 2.466528 0.000000 18 H 5.957879 4.495708 0.000000 19 H 6.688464 4.684593 1.751088 0.000000 20 Br 5.852446 4.010643 3.306173 2.819138 0.000000 21 H 4.583616 2.259507 3.054317 2.596196 2.491996 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3231645 0.5913254 0.4854931 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 738.5138130805 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.28D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.005877 0.036157 0.028005 Rot= 1.000000 -0.000066 -0.000374 -0.000197 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83556824 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000527323 0.001016701 -0.000918806 2 6 -0.001077938 -0.000986617 0.000113145 3 6 -0.000035615 -0.001643586 -0.001551782 4 6 -0.000491174 0.000828398 0.001358191 5 1 -0.000000557 0.000111121 0.000042466 6 1 0.000029467 -0.000604413 0.000263790 7 1 0.000061490 0.000842371 -0.000180415 8 6 -0.000054613 0.000138794 -0.000095666 9 6 0.000043039 -0.000053472 0.000191919 10 6 0.000166286 0.000092370 -0.000004421 11 6 0.000081651 -0.000165825 -0.000235073 12 6 -0.000281490 0.000200805 -0.000087842 13 1 0.000082853 0.000054211 0.000131191 14 1 -0.000014612 -0.000026442 -0.000022369 15 1 -0.000006748 0.000011136 0.000008375 16 1 0.000008810 0.000004730 0.000016226 17 1 -0.000051712 0.000016473 -0.000013872 18 1 -0.000218465 0.002917380 -0.001504668 19 1 0.000068926 -0.002234487 0.002078567 20 35 0.000263312 -0.002482687 -0.001704254 21 1 0.000899766 0.001963040 0.002115297 ------------------------------------------------------------------- Cartesian Forces: Max 0.002917380 RMS 0.000909884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002392645 RMS 0.000730163 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 48 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00279 0.00308 0.01379 0.01655 0.02031 Eigenvalues --- 0.02063 0.02184 0.02246 0.02309 0.02570 Eigenvalues --- 0.02714 0.02858 0.03405 0.04227 0.05150 Eigenvalues --- 0.05378 0.05544 0.07566 0.10047 0.11325 Eigenvalues --- 0.12101 0.12569 0.13359 0.14123 0.14561 Eigenvalues --- 0.15270 0.15853 0.15960 0.16370 0.17223 Eigenvalues --- 0.20706 0.21299 0.21897 0.22040 0.22589 Eigenvalues --- 0.22891 0.27271 0.29675 0.31492 0.32894 Eigenvalues --- 0.33932 0.34562 0.34678 0.35017 0.35217 Eigenvalues --- 0.35303 0.35450 0.35577 0.35592 0.35652 Eigenvalues --- 0.35976 0.42484 0.42579 0.45590 0.47267 Eigenvalues --- 0.483491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.06453676D-03 EMin= 2.78518189D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02745103 RMS(Int)= 0.00052895 Iteration 2 RMS(Cart)= 0.00063930 RMS(Int)= 0.00011986 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00011986 Iteration 1 RMS(Cart)= 0.00000584 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000380 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000343 Iteration 4 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000379 Iteration 5 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000404 Iteration 6 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83416 0.00007 0.00000 0.00052 0.00052 2.83467 R2 2.63847 -0.00010 0.00000 -0.00053 -0.00053 2.63794 R3 2.64233 0.00002 0.00000 -0.00018 -0.00018 2.64215 R4 2.88868 -0.00039 0.00000 -0.00370 -0.00370 2.88499 R5 3.85686 -0.00223 0.00000 -0.00461 -0.00461 3.85226 R6 2.05342 0.00054 0.00000 0.00048 0.00048 2.05389 R7 2.89890 -0.00028 0.00000 -0.00065 -0.00065 2.89825 R8 2.06164 0.00082 0.00000 0.00079 0.00079 2.06242 R9 2.06111 -0.00048 0.00000 0.00055 0.00055 2.06166 R10 2.06349 -0.00001 0.00000 0.00006 0.00006 2.06355 R11 2.06537 0.00017 0.00000 -0.00010 -0.00010 2.06527 R12 2.06536 -0.00056 0.00000 -0.00123 -0.00123 2.06412 R13 2.62913 -0.00009 0.00000 0.00043 0.00043 2.62956 R14 2.04942 0.00002 0.00000 -0.00004 -0.00004 2.04938 R15 2.62553 0.00016 0.00000 0.00016 0.00016 2.62568 R16 2.04752 -0.00001 0.00000 0.00001 0.00001 2.04753 R17 2.63264 -0.00010 0.00000 -0.00064 -0.00064 2.63200 R18 2.04740 -0.00001 0.00000 -0.00003 -0.00003 2.04736 R19 2.62242 0.00012 0.00000 0.00056 0.00056 2.62298 R20 2.04765 0.00001 0.00000 -0.00001 -0.00001 2.04764 R21 2.04700 0.00010 0.00000 0.00009 0.00009 2.04709 A1 2.08400 0.00019 0.00000 0.00062 0.00062 2.08462 A2 2.12991 -0.00024 0.00000 -0.00030 -0.00030 2.12961 A3 2.06915 0.00005 0.00000 -0.00033 -0.00033 2.06882 A4 2.03096 -0.00003 0.00000 -0.00067 -0.00104 2.02992 A5 1.92938 -0.00239 0.00000 -0.03314 -0.03323 1.89615 A6 1.88973 0.00213 0.00000 0.03470 0.03471 1.92444 A7 1.90222 0.00145 0.00000 -0.00523 -0.00562 1.89660 A8 1.92642 -0.00143 0.00000 0.00168 0.00138 1.92780 A9 1.76679 0.00028 0.00000 0.00330 0.00363 1.77042 A10 1.94219 0.00021 0.00000 0.00334 0.00304 1.94523 A11 1.92411 -0.00168 0.00000 -0.00302 -0.00342 1.92068 A12 1.90123 0.00143 0.00000 -0.00124 -0.00150 1.89973 A13 1.89169 0.00200 0.00000 0.03704 0.03710 1.92879 A14 1.93969 -0.00203 0.00000 -0.03514 -0.03506 1.90462 A15 1.86341 0.00002 0.00000 -0.00113 -0.00079 1.86263 A16 1.92669 -0.00010 0.00000 -0.00125 -0.00125 1.92544 A17 1.93597 0.00114 0.00000 0.00201 0.00201 1.93798 A18 1.95221 -0.00113 0.00000 -0.00066 -0.00066 1.95155 A19 1.88104 -0.00033 0.00000 -0.00092 -0.00092 1.88012 A20 1.88051 0.00044 0.00000 0.00131 0.00131 1.88182 A21 1.88489 -0.00001 0.00000 -0.00051 -0.00051 1.88438 A22 2.11057 -0.00009 0.00000 -0.00030 -0.00030 2.11026 A23 2.08424 0.00007 0.00000 0.00223 0.00223 2.08648 A24 2.08837 0.00001 0.00000 -0.00193 -0.00193 2.08644 A25 2.09405 0.00006 0.00000 0.00060 0.00060 2.09465 A26 2.09111 -0.00005 0.00000 -0.00100 -0.00100 2.09011 A27 2.09803 -0.00001 0.00000 0.00040 0.00040 2.09843 A28 2.08746 0.00007 0.00000 -0.00030 -0.00030 2.08716 A29 2.09863 -0.00004 0.00000 -0.00068 -0.00068 2.09795 A30 2.09709 -0.00003 0.00000 0.00097 0.00097 2.09807 A31 2.09979 -0.00020 0.00000 -0.00039 -0.00039 2.09940 A32 2.09434 0.00006 0.00000 0.00221 0.00221 2.09655 A33 2.08905 0.00013 0.00000 -0.00182 -0.00182 2.08723 A34 2.10533 0.00010 0.00000 0.00072 0.00072 2.10605 A35 2.09249 -0.00018 0.00000 -0.00021 -0.00021 2.09228 A36 2.08511 0.00008 0.00000 -0.00051 -0.00051 2.08460 D1 2.22766 -0.00003 0.00000 0.02612 0.02611 2.25377 D2 -1.87384 -0.00014 0.00000 -0.01036 -0.01008 -1.88392 D3 0.04682 0.00013 0.00000 -0.00464 -0.00491 0.04190 D4 -0.89632 -0.00004 0.00000 0.02627 0.02626 -0.87006 D5 1.28536 -0.00015 0.00000 -0.01021 -0.00992 1.27544 D6 -3.07717 0.00012 0.00000 -0.00449 -0.00476 -3.08193 D7 -3.11732 0.00009 0.00000 0.00011 0.00011 -3.11722 D8 0.02552 0.00004 0.00000 -0.00046 -0.00046 0.02506 D9 0.00727 0.00010 0.00000 -0.00004 -0.00004 0.00723 D10 -3.13307 0.00005 0.00000 -0.00060 -0.00060 -3.13367 D11 3.12036 -0.00008 0.00000 -0.00099 -0.00099 3.11937 D12 -0.04548 0.00001 0.00000 -0.00124 -0.00124 -0.04672 D13 -0.00376 -0.00009 0.00000 -0.00085 -0.00085 -0.00461 D14 3.11358 -0.00001 0.00000 -0.00110 -0.00110 3.11248 D15 -1.36136 -0.00140 0.00000 0.00000 0.00001 -1.36135 D16 0.73812 0.00013 0.00000 0.04674 0.04670 0.78483 D17 2.77740 0.00004 0.00000 0.04291 0.04294 2.82034 D18 2.72640 0.00063 0.00000 0.05016 0.05017 2.77657 D19 -1.45730 0.00216 0.00000 0.09690 0.09687 -1.36044 D20 0.58197 0.00207 0.00000 0.09308 0.09310 0.67507 D21 0.80070 0.00027 0.00000 0.04816 0.04814 0.84884 D22 2.90018 0.00180 0.00000 0.09489 0.09484 2.99502 D23 -1.34373 0.00171 0.00000 0.09107 0.09107 -1.25266 D24 3.11231 -0.00054 0.00000 0.02146 0.02151 3.13382 D25 -1.08706 -0.00029 0.00000 0.02080 0.02085 -1.06621 D26 1.01859 -0.00029 0.00000 0.02109 0.02114 1.03972 D27 0.99380 0.00009 0.00000 -0.00129 -0.00151 0.99228 D28 3.07761 0.00035 0.00000 -0.00195 -0.00218 3.07543 D29 -1.09993 0.00035 0.00000 -0.00166 -0.00189 -1.10182 D30 -1.04869 0.00002 0.00000 -0.00223 -0.00205 -1.05074 D31 1.03512 0.00027 0.00000 -0.00289 -0.00272 1.03241 D32 3.14077 0.00027 0.00000 -0.00260 -0.00243 3.13834 D33 -0.00517 -0.00005 0.00000 0.00081 0.00081 -0.00436 D34 3.13878 -0.00004 0.00000 0.00190 0.00190 3.14068 D35 3.13517 -0.00000 0.00000 0.00138 0.00138 3.13655 D36 -0.00407 0.00001 0.00000 0.00247 0.00247 -0.00160 D37 -0.00056 -0.00000 0.00000 -0.00070 -0.00070 -0.00126 D38 -3.13830 0.00001 0.00000 -0.00020 -0.00020 -3.13850 D39 3.13867 -0.00001 0.00000 -0.00179 -0.00179 3.13687 D40 0.00093 -0.00000 0.00000 -0.00130 -0.00130 -0.00037 D41 0.00403 0.00001 0.00000 -0.00018 -0.00018 0.00385 D42 -3.13322 0.00000 0.00000 -0.00004 -0.00004 -3.13326 D43 -3.14141 -0.00000 0.00000 -0.00068 -0.00068 3.14109 D44 0.00452 -0.00001 0.00000 -0.00054 -0.00054 0.00398 D45 -0.00184 0.00004 0.00000 0.00096 0.00096 -0.00087 D46 -3.11929 -0.00004 0.00000 0.00121 0.00121 -3.11808 D47 3.13543 0.00005 0.00000 0.00083 0.00083 3.13626 D48 0.01798 -0.00004 0.00000 0.00108 0.00108 0.01906 Item Value Threshold Converged? Maximum Force 0.002228 0.000450 NO RMS Force 0.000696 0.000300 NO Maximum Displacement 0.118515 0.001800 NO RMS Displacement 0.027375 0.001200 NO Predicted change in Energy=-5.599398D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.218135 0.364207 -0.295082 2 6 0 0.609496 1.112417 0.944738 3 6 0 2.010316 0.838535 1.486410 4 6 0 2.066675 -0.490586 2.249599 5 1 0 3.077219 -0.671651 2.621680 6 1 0 1.392700 -0.477936 3.109837 7 1 0 1.787686 -1.334984 1.615369 8 6 0 -0.989363 -0.335706 -0.321668 9 6 0 -1.369006 -1.063665 -1.445158 10 6 0 -0.544596 -1.096773 -2.563115 11 6 0 0.659484 -0.396837 -2.550571 12 6 0 1.037310 0.326041 -1.427494 13 1 0 1.966202 0.883239 -1.440614 14 1 0 1.305424 -0.410339 -3.420451 15 1 0 -0.838502 -1.660232 -3.440568 16 1 0 -2.310029 -1.600753 -1.445173 17 1 0 -1.640851 -0.311275 0.544975 18 1 0 2.734407 0.841626 0.669828 19 1 0 2.292715 1.649439 2.159407 20 35 0 0.428441 3.110650 0.584356 21 1 0 -0.134303 0.965609 1.723523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500045 0.000000 3 C 2.571111 1.526669 0.000000 4 C 3.259321 2.528962 1.533687 0.000000 5 H 4.213652 3.476304 2.169742 1.091984 0.000000 6 H 3.698957 2.798264 2.179463 1.092892 1.764491 7 H 3.000094 2.797793 2.188693 1.092287 1.765097 8 C 1.395936 2.501439 3.694058 3.996845 5.031227 9 C 2.424977 3.789645 4.861304 5.077751 6.038358 10 C 2.803604 4.303194 5.164459 5.508939 6.338798 11 C 2.420993 3.807563 4.432619 5.003059 5.716042 12 C 1.398163 2.535527 3.114519 3.904802 4.642459 13 H 2.153456 2.753739 2.927698 3.938928 4.489351 14 H 3.398536 4.675252 5.112127 5.721486 6.301975 15 H 3.887019 5.386575 6.215683 6.495085 7.284299 16 H 3.402263 4.647213 5.762784 5.834324 6.813586 17 H 2.148907 2.692726 3.942003 4.084562 5.167472 18 H 2.736897 2.159665 1.091387 2.171711 2.493442 19 H 3.461246 2.144071 1.090981 2.153819 2.493312 20 Br 2.891469 2.038527 2.911793 4.292522 5.047030 21 H 2.135571 1.086874 2.161425 2.691015 3.714993 6 7 8 9 10 6 H 0.000000 7 H 1.767479 0.000000 8 C 4.179675 3.530250 0.000000 9 C 5.358925 4.405127 1.391504 0.000000 10 C 6.026480 4.791243 2.408552 1.389451 0.000000 11 C 5.708275 4.416787 2.773165 2.404447 1.392794 12 C 4.621694 3.546982 2.401700 2.778840 2.411734 13 H 4.784172 3.780398 3.387216 3.861873 3.388887 14 H 6.531221 5.142667 3.856692 3.388390 2.151462 15 H 7.020249 5.706588 3.391853 2.149183 1.083417 16 H 5.976540 5.121407 2.146337 1.083507 2.149545 17 H 3.976019 3.734781 1.084483 2.144906 3.388068 18 H 3.081406 2.554987 4.029347 4.994126 4.996115 19 H 2.497813 3.075356 4.568214 5.810510 6.155829 20 Br 4.492861 4.761743 3.835156 4.977415 5.343761 21 H 2.517424 2.999744 2.570478 3.960175 4.774623 11 12 13 14 15 11 C 0.000000 12 C 1.388023 0.000000 13 H 2.139652 1.083274 0.000000 14 H 1.083564 2.141499 2.455550 0.000000 15 H 2.152260 3.393585 4.281989 2.481745 0.000000 16 H 3.389591 3.862321 4.945340 4.288392 2.480026 17 H 3.857624 3.386643 4.287220 4.941149 4.283457 18 H 4.026172 2.746766 2.246293 4.509965 5.993357 19 H 5.388746 4.024088 3.695108 6.029283 7.219292 20 Br 4.709949 3.488884 3.380322 5.404160 6.369182 21 H 4.555682 3.422080 3.798772 5.516023 5.835990 16 17 18 19 20 16 H 0.000000 17 H 2.463988 0.000000 18 H 5.990390 4.526329 0.000000 19 H 6.688946 4.682279 1.751143 0.000000 20 Br 5.815112 3.999137 3.236241 2.844546 0.000000 21 H 4.621756 2.299804 3.058617 2.558913 2.493108 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3136758 0.6015096 0.4910378 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 740.6146098216 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.27D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.005347 -0.012908 -0.020549 Rot= 0.999989 0.004077 0.000674 0.002380 Ang= 0.55 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83613198 A.U. after 11 cycles NFock= 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000946408 -0.001743262 0.001421425 2 6 0.001444601 0.001974678 -0.002779241 3 6 -0.000955243 0.000670595 0.002991402 4 6 0.000537429 -0.000985156 -0.001791262 5 1 -0.000030239 -0.000002098 -0.000025878 6 1 -0.000043053 0.000008242 -0.000009220 7 1 0.000031540 -0.000005681 -0.000049626 8 6 -0.000238454 -0.000329319 -0.000301183 9 6 0.000008800 0.000141193 0.000160669 10 6 -0.000219625 -0.000094459 0.000009401 11 6 0.000317134 0.000263376 0.000270845 12 6 0.000027040 0.000090847 -0.000063395 13 1 -0.000008881 -0.000060665 0.000018059 14 1 -0.000149200 -0.000115761 -0.000098246 15 1 0.000061750 0.000015250 -0.000037304 16 1 0.000048147 -0.000074167 -0.000048130 17 1 0.000122399 0.000163073 0.000098521 18 1 -0.000023080 0.000203050 0.000050105 19 1 -0.000030020 -0.000148943 0.000151271 20 35 0.000053240 -0.000135042 -0.000002623 21 1 -0.000007876 0.000164250 0.000034408 ------------------------------------------------------------------- Cartesian Forces: Max 0.002991402 RMS 0.000748781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002133165 RMS 0.000359592 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 48 out of 61 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= -5.64D-04 DEPred=-5.60D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 1.4283D+00 6.8590D-01 Trust test= 1.01D+00 RLast= 2.29D-01 DXMaxT set to 8.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00278 0.00308 0.01376 0.01655 0.02033 Eigenvalues --- 0.02059 0.02184 0.02246 0.02309 0.02568 Eigenvalues --- 0.02714 0.02858 0.03398 0.04212 0.05181 Eigenvalues --- 0.05380 0.05575 0.07576 0.10050 0.11322 Eigenvalues --- 0.12044 0.12571 0.13397 0.14119 0.14553 Eigenvalues --- 0.15254 0.15854 0.15956 0.16393 0.17263 Eigenvalues --- 0.20733 0.21275 0.21849 0.22049 0.22596 Eigenvalues --- 0.22896 0.27271 0.29690 0.31492 0.32876 Eigenvalues --- 0.33937 0.34562 0.34680 0.35021 0.35199 Eigenvalues --- 0.35301 0.35448 0.35577 0.35592 0.35652 Eigenvalues --- 0.35969 0.42483 0.42573 0.45597 0.47271 Eigenvalues --- 0.483501000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.48205208D-06 EMin= 2.78345046D-03 Quartic linear search produced a step of 0.05596. Iteration 1 RMS(Cart)= 0.00343549 RMS(Int)= 0.00001316 Iteration 2 RMS(Cart)= 0.00001177 RMS(Int)= 0.00000741 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000741 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83467 -0.00006 0.00003 -0.00046 -0.00043 2.83424 R2 2.63794 0.00011 -0.00003 0.00030 0.00027 2.63821 R3 2.64215 -0.00003 -0.00001 -0.00005 -0.00006 2.64208 R4 2.88499 0.00004 -0.00021 0.00012 -0.00009 2.88489 R5 3.85226 -0.00014 -0.00026 0.00072 0.00046 3.85272 R6 2.05389 0.00001 0.00003 -0.00008 -0.00006 2.05384 R7 2.89825 -0.00006 -0.00004 0.00001 -0.00003 2.89822 R8 2.06242 -0.00005 0.00004 -0.00038 -0.00034 2.06208 R9 2.06166 -0.00003 0.00003 0.00002 0.00005 2.06171 R10 2.06355 -0.00004 0.00000 -0.00009 -0.00009 2.06346 R11 2.06527 0.00002 -0.00001 0.00002 0.00001 2.06528 R12 2.06412 0.00003 -0.00007 0.00015 0.00008 2.06420 R13 2.62956 -0.00017 0.00002 -0.00044 -0.00042 2.62914 R14 2.04938 0.00001 -0.00000 0.00003 0.00003 2.04940 R15 2.62568 -0.00004 0.00001 -0.00012 -0.00011 2.62557 R16 2.04753 -0.00000 0.00000 -0.00002 -0.00002 2.04751 R17 2.63200 0.00017 -0.00004 0.00045 0.00041 2.63241 R18 2.04736 0.00001 -0.00000 0.00002 0.00002 2.04738 R19 2.62298 -0.00013 0.00003 -0.00031 -0.00027 2.62271 R20 2.04764 -0.00001 -0.00000 -0.00003 -0.00003 2.04761 R21 2.04709 -0.00004 0.00001 -0.00015 -0.00015 2.04694 A1 2.08462 -0.00005 0.00003 -0.00034 -0.00031 2.08432 A2 2.12961 -0.00003 -0.00002 -0.00007 -0.00009 2.12952 A3 2.06882 0.00008 -0.00002 0.00040 0.00039 2.06921 A4 2.02992 0.00022 -0.00006 0.00149 0.00141 2.03133 A5 1.89615 0.00078 -0.00186 0.00054 -0.00133 1.89482 A6 1.92444 -0.00084 0.00194 -0.00055 0.00139 1.92583 A7 1.89660 -0.00005 -0.00031 -0.00133 -0.00166 1.89494 A8 1.92780 -0.00011 0.00008 0.00048 0.00054 1.92834 A9 1.77042 0.00001 0.00020 -0.00100 -0.00078 1.76963 A10 1.94523 -0.00008 0.00017 -0.00058 -0.00043 1.94480 A11 1.92068 0.00004 -0.00019 0.00132 0.00111 1.92179 A12 1.89973 0.00004 -0.00008 -0.00086 -0.00096 1.89877 A13 1.92879 -0.00074 0.00208 0.00098 0.00306 1.93185 A14 1.90462 0.00078 -0.00196 -0.00103 -0.00299 1.90163 A15 1.86263 -0.00002 -0.00004 0.00015 0.00013 1.86276 A16 1.92544 0.00001 -0.00007 0.00013 0.00006 1.92550 A17 1.93798 -0.00002 0.00011 -0.00064 -0.00052 1.93746 A18 1.95155 -0.00005 -0.00004 0.00019 0.00016 1.95171 A19 1.88012 0.00002 -0.00005 0.00032 0.00027 1.88039 A20 1.88182 -0.00000 0.00007 -0.00029 -0.00021 1.88161 A21 1.88438 0.00003 -0.00003 0.00030 0.00027 1.88465 A22 2.11026 0.00004 -0.00002 0.00023 0.00021 2.11047 A23 2.08648 -0.00025 0.00012 -0.00192 -0.00180 2.08468 A24 2.08644 0.00021 -0.00011 0.00170 0.00159 2.08803 A25 2.09465 -0.00008 0.00003 -0.00050 -0.00047 2.09418 A26 2.09011 0.00012 -0.00006 0.00075 0.00069 2.09080 A27 2.09843 -0.00004 0.00002 -0.00024 -0.00022 2.09821 A28 2.08716 0.00004 -0.00002 0.00024 0.00023 2.08739 A29 2.09795 0.00005 -0.00004 0.00052 0.00048 2.09843 A30 2.09807 -0.00009 0.00005 -0.00076 -0.00071 2.09736 A31 2.09940 0.00005 -0.00002 0.00032 0.00029 2.09970 A32 2.09655 -0.00024 0.00012 -0.00184 -0.00172 2.09483 A33 2.08723 0.00019 -0.00010 0.00152 0.00142 2.08865 A34 2.10605 -0.00012 0.00004 -0.00069 -0.00065 2.10540 A35 2.09228 0.00006 -0.00001 0.00050 0.00049 2.09276 A36 2.08460 0.00006 -0.00003 0.00022 0.00019 2.08479 D1 2.25377 -0.00049 0.00146 0.00072 0.00218 2.25595 D2 -1.88392 0.00024 -0.00056 0.00047 -0.00008 -1.88400 D3 0.04190 0.00023 -0.00027 -0.00071 -0.00100 0.04090 D4 -0.87006 -0.00048 0.00147 0.00142 0.00289 -0.86717 D5 1.27544 0.00024 -0.00056 0.00117 0.00064 1.27607 D6 -3.08193 0.00024 -0.00027 0.00000 -0.00028 -3.08221 D7 -3.11722 0.00002 0.00001 0.00074 0.00074 -3.11648 D8 0.02506 0.00002 -0.00003 0.00100 0.00097 0.02603 D9 0.00723 0.00001 -0.00000 0.00005 0.00004 0.00728 D10 -3.13367 0.00001 -0.00003 0.00031 0.00027 -3.13340 D11 3.11937 -0.00001 -0.00006 -0.00042 -0.00048 3.11889 D12 -0.04672 0.00002 -0.00007 0.00073 0.00066 -0.04605 D13 -0.00461 -0.00000 -0.00005 0.00029 0.00024 -0.00437 D14 3.11248 0.00002 -0.00006 0.00144 0.00138 3.11386 D15 -1.36135 0.00213 0.00000 0.00000 0.00000 -1.36135 D16 0.78483 0.00117 0.00261 0.00178 0.00440 0.78922 D17 2.82034 0.00119 0.00240 0.00221 0.00462 2.82495 D18 2.77657 0.00098 0.00281 -0.00072 0.00209 2.77865 D19 -1.36044 0.00001 0.00542 0.00106 0.00648 -1.35396 D20 0.67507 0.00003 0.00521 0.00149 0.00670 0.68178 D21 0.84884 0.00105 0.00269 0.00091 0.00361 0.85244 D22 2.99502 0.00008 0.00531 0.00270 0.00800 3.00302 D23 -1.25266 0.00010 0.00510 0.00313 0.00822 -1.24443 D24 3.13382 -0.00035 0.00120 0.00549 0.00670 3.14052 D25 -1.06621 -0.00032 0.00117 0.00556 0.00673 -1.05948 D26 1.03972 -0.00033 0.00118 0.00564 0.00682 1.04655 D27 0.99228 0.00017 -0.00008 0.00350 0.00341 0.99569 D28 3.07543 0.00020 -0.00012 0.00358 0.00344 3.07888 D29 -1.10182 0.00020 -0.00011 0.00365 0.00353 -1.09828 D30 -1.05074 0.00016 -0.00012 0.00337 0.00327 -1.04748 D31 1.03241 0.00019 -0.00015 0.00345 0.00330 1.03571 D32 3.13834 0.00019 -0.00014 0.00352 0.00340 -3.14145 D33 -0.00436 -0.00001 0.00005 -0.00037 -0.00033 -0.00468 D34 3.14068 -0.00003 0.00011 -0.00149 -0.00139 3.13929 D35 3.13655 -0.00001 0.00008 -0.00063 -0.00056 3.13599 D36 -0.00160 -0.00003 0.00014 -0.00175 -0.00161 -0.00322 D37 -0.00126 0.00001 -0.00004 0.00037 0.00033 -0.00093 D38 -3.13850 -0.00001 -0.00001 -0.00031 -0.00032 -3.13882 D39 3.13687 0.00003 -0.00010 0.00149 0.00139 3.13827 D40 -0.00037 0.00002 -0.00007 0.00082 0.00074 0.00037 D41 0.00385 -0.00000 -0.00001 -0.00004 -0.00005 0.00380 D42 -3.13326 -0.00001 -0.00000 -0.00025 -0.00026 -3.13352 D43 3.14109 0.00001 -0.00004 0.00064 0.00061 -3.14149 D44 0.00398 0.00001 -0.00003 0.00043 0.00040 0.00438 D45 -0.00087 0.00000 0.00005 -0.00029 -0.00024 -0.00111 D46 -3.11808 -0.00003 0.00007 -0.00145 -0.00138 -3.11946 D47 3.13626 0.00000 0.00005 -0.00009 -0.00004 3.13623 D48 0.01906 -0.00002 0.00006 -0.00124 -0.00118 0.01788 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.018420 0.001800 NO RMS Displacement 0.003434 0.001200 NO Predicted change in Energy=-4.378612D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217799 0.363785 -0.295402 2 6 0 0.609531 1.110784 0.944756 3 6 0 2.010662 0.838883 1.486485 4 6 0 2.068448 -0.490721 2.248693 5 1 0 3.077435 -0.667538 2.626854 6 1 0 1.388924 -0.481536 3.104606 7 1 0 1.797433 -1.335912 1.611991 8 6 0 -0.990553 -0.334932 -0.322262 9 6 0 -1.370772 -1.062674 -1.445425 10 6 0 -0.546003 -1.096341 -2.563027 11 6 0 0.658994 -0.397557 -2.550171 12 6 0 1.037630 0.324894 -1.427272 13 1 0 1.967692 0.880000 -1.439799 14 1 0 1.303977 -0.412931 -3.420712 15 1 0 -0.839399 -1.659691 -3.440735 16 1 0 -2.311657 -1.599982 -1.445657 17 1 0 -1.641138 -0.308322 0.545013 18 1 0 2.736289 0.847892 0.671553 19 1 0 2.288794 1.647898 2.163564 20 35 0 0.429727 3.109114 0.582901 21 1 0 -0.134254 0.965914 1.723875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499818 0.000000 3 C 2.572003 1.526620 0.000000 4 C 3.259985 2.528539 1.533671 0.000000 5 H 4.216720 3.475980 2.169735 1.091937 0.000000 6 H 3.694070 2.794261 2.179078 1.092897 1.764629 7 H 3.003725 2.800471 2.188824 1.092330 1.764957 8 C 1.396081 2.501140 3.695498 3.998946 5.035518 9 C 2.425056 3.789259 4.862727 5.079555 6.043686 10 C 2.803120 4.302464 5.165286 5.509517 6.344134 11 C 2.420388 3.806843 4.432876 5.002433 5.720431 12 C 1.398130 2.535234 3.114636 3.903913 4.645607 13 H 2.153659 2.753899 2.926888 3.936242 4.490442 14 H 3.398622 4.675604 5.113416 5.721243 6.307379 15 H 3.886546 5.385857 6.216367 6.495510 7.289828 16 H 3.402589 4.647113 5.764370 5.836437 6.818879 17 H 2.147946 2.690570 3.941839 4.086175 5.169916 18 H 2.740831 2.160290 1.091207 2.173768 2.497221 19 H 3.461861 2.143340 1.091007 2.151625 2.489546 20 Br 2.890184 2.038772 2.910287 4.291746 5.044919 21 H 2.136347 1.086844 2.161748 2.692417 3.714631 6 7 8 9 10 6 H 0.000000 7 H 1.767692 0.000000 8 C 4.174546 3.537820 0.000000 9 C 5.353170 4.411347 1.391283 0.000000 10 C 6.020298 4.793732 2.407985 1.389392 0.000000 11 C 5.702312 4.415898 2.772816 2.404744 1.393012 12 C 4.616455 3.545800 2.402072 2.779582 2.412000 13 H 4.779160 3.775271 3.387648 3.862558 3.389134 14 H 6.526231 5.140378 3.856338 3.387950 2.150605 15 H 7.013912 5.708569 3.391564 2.149430 1.083428 16 H 5.970772 5.128701 2.146551 1.083496 2.149349 17 H 3.970239 3.744083 1.084498 2.145691 3.388245 18 H 3.082616 2.556340 4.034364 4.999981 5.001598 19 H 2.495960 3.073888 4.567829 5.810716 6.156913 20 Br 4.491305 4.763182 3.833793 4.975914 5.341794 21 H 2.514279 3.007047 2.571406 3.960885 4.774930 11 12 13 14 15 11 C 0.000000 12 C 1.387877 0.000000 13 H 2.139572 1.083196 0.000000 14 H 1.083550 2.142225 2.456869 0.000000 15 H 2.152038 3.393501 4.281768 2.479692 0.000000 16 H 3.389770 3.863057 4.946025 4.287510 2.480211 17 H 3.857297 3.386248 4.286635 4.940812 4.284294 18 H 4.030608 2.750279 2.247126 4.515287 5.998702 19 H 5.390680 4.026146 3.698242 6.033325 7.220381 20 Br 4.708019 3.487438 3.380177 5.403520 6.367246 21 H 4.555850 3.422565 3.799261 5.516928 5.836457 16 17 18 19 20 16 H 0.000000 17 H 2.465917 0.000000 18 H 5.996367 4.529317 0.000000 19 H 6.688748 4.678768 1.751102 0.000000 20 Br 5.814277 3.996096 3.231287 2.844253 0.000000 21 H 4.622860 2.298715 3.059629 2.555306 2.492630 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3136450 0.6018277 0.4912564 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 740.7043291267 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.27D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.000145 -0.000801 -0.000621 Rot= 1.000000 0.000087 -0.000057 0.000185 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83613662 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000942741 -0.001942818 0.001500392 2 6 0.001594133 0.002376488 -0.002921555 3 6 -0.001269361 0.000717948 0.003541545 4 6 0.000633750 -0.001165404 -0.002082890 5 1 -0.000003508 -0.000003139 -0.000002986 6 1 -0.000009854 -0.000005303 -0.000014224 7 1 -0.000006555 -0.000010919 0.000000850 8 6 -0.000056796 -0.000073849 -0.000053029 9 6 -0.000010599 0.000039871 0.000068220 10 6 -0.000027587 -0.000029128 -0.000009593 11 6 0.000068362 0.000055431 0.000060794 12 6 0.000002295 -0.000016407 -0.000058434 13 1 0.000000497 0.000003066 0.000019700 14 1 -0.000027166 -0.000021591 -0.000027113 15 1 0.000012899 0.000014443 -0.000007879 16 1 0.000007700 -0.000016540 -0.000020981 17 1 0.000020274 0.000028312 0.000014915 18 1 0.000013078 0.000012461 -0.000003025 19 1 0.000001731 0.000005977 -0.000012374 20 35 -0.000009437 0.000017955 0.000002473 21 1 0.000008883 0.000013146 0.000005195 ------------------------------------------------------------------- Cartesian Forces: Max 0.003541545 RMS 0.000839953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002347943 RMS 0.000387251 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 48 out of 61 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= -4.64D-06 DEPred=-4.38D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-02 DXNew= 1.4283D+00 7.0846D-02 Trust test= 1.06D+00 RLast= 2.36D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00275 0.00307 0.01390 0.01654 0.02020 Eigenvalues --- 0.02057 0.02187 0.02246 0.02311 0.02576 Eigenvalues --- 0.02714 0.02858 0.03419 0.04222 0.05182 Eigenvalues --- 0.05384 0.05558 0.07577 0.10022 0.11380 Eigenvalues --- 0.11969 0.12516 0.12883 0.13957 0.14575 Eigenvalues --- 0.15239 0.15854 0.15949 0.16393 0.17301 Eigenvalues --- 0.20773 0.21324 0.21829 0.22067 0.22693 Eigenvalues --- 0.22894 0.27290 0.29692 0.31501 0.32880 Eigenvalues --- 0.33950 0.34554 0.34678 0.35025 0.35203 Eigenvalues --- 0.35305 0.35448 0.35577 0.35594 0.35651 Eigenvalues --- 0.35972 0.42480 0.42555 0.45331 0.47252 Eigenvalues --- 0.483661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.06104750D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09124 -0.09124 Iteration 1 RMS(Cart)= 0.00084249 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83424 -0.00000 -0.00004 -0.00003 -0.00007 2.83417 R2 2.63821 0.00004 0.00002 0.00009 0.00011 2.63832 R3 2.64208 0.00002 -0.00001 0.00004 0.00004 2.64212 R4 2.88489 -0.00000 -0.00001 -0.00009 -0.00010 2.88480 R5 3.85272 0.00002 0.00004 0.00032 0.00036 3.85308 R6 2.05384 -0.00000 -0.00001 -0.00000 -0.00001 2.05383 R7 2.89822 0.00001 -0.00000 0.00001 0.00001 2.89822 R8 2.06208 0.00001 -0.00003 0.00006 0.00003 2.06211 R9 2.06171 -0.00000 0.00000 -0.00001 -0.00000 2.06170 R10 2.06346 -0.00000 -0.00001 -0.00001 -0.00001 2.06345 R11 2.06528 -0.00000 0.00000 -0.00001 -0.00001 2.06527 R12 2.06420 0.00001 0.00001 0.00003 0.00003 2.06424 R13 2.62914 -0.00004 -0.00004 -0.00009 -0.00013 2.62901 R14 2.04940 0.00000 0.00000 -0.00000 0.00000 2.04941 R15 2.62557 0.00002 -0.00001 0.00006 0.00005 2.62562 R16 2.04751 0.00000 -0.00000 0.00001 0.00000 2.04752 R17 2.63241 0.00003 0.00004 0.00004 0.00008 2.63249 R18 2.04738 -0.00000 0.00000 -0.00002 -0.00001 2.04737 R19 2.62271 -0.00004 -0.00003 -0.00007 -0.00009 2.62262 R20 2.04761 0.00001 -0.00000 0.00002 0.00002 2.04763 R21 2.04694 0.00000 -0.00001 0.00001 -0.00000 2.04694 A1 2.08432 -0.00000 -0.00003 -0.00001 -0.00004 2.08428 A2 2.12952 -0.00001 -0.00001 -0.00003 -0.00004 2.12948 A3 2.06921 0.00002 0.00004 0.00004 0.00008 2.06928 A4 2.03133 0.00000 0.00013 0.00007 0.00020 2.03153 A5 1.89482 0.00088 -0.00012 0.00003 -0.00010 1.89473 A6 1.92583 -0.00084 0.00013 0.00005 0.00018 1.92601 A7 1.89494 0.00009 -0.00015 0.00009 -0.00006 1.89488 A8 1.92834 -0.00008 0.00005 -0.00007 -0.00002 1.92832 A9 1.76963 -0.00001 -0.00007 -0.00020 -0.00027 1.76936 A10 1.94480 0.00004 -0.00004 0.00032 0.00028 1.94508 A11 1.92179 0.00003 0.00010 -0.00006 0.00004 1.92183 A12 1.89877 -0.00004 -0.00009 -0.00004 -0.00013 1.89865 A13 1.93185 -0.00094 0.00028 -0.00025 0.00003 1.93188 A14 1.90163 0.00094 -0.00027 0.00022 -0.00006 1.90157 A15 1.86276 -0.00001 0.00001 -0.00021 -0.00019 1.86256 A16 1.92550 0.00001 0.00001 0.00004 0.00004 1.92555 A17 1.93746 -0.00001 -0.00005 0.00002 -0.00003 1.93744 A18 1.95171 0.00001 0.00001 0.00003 0.00004 1.95175 A19 1.88039 0.00001 0.00002 0.00006 0.00008 1.88047 A20 1.88161 -0.00000 -0.00002 0.00003 0.00001 1.88162 A21 1.88465 -0.00001 0.00002 -0.00017 -0.00015 1.88451 A22 2.11047 -0.00000 0.00002 -0.00001 0.00001 2.11048 A23 2.08468 -0.00004 -0.00016 -0.00018 -0.00034 2.08433 A24 2.08803 0.00004 0.00014 0.00019 0.00034 2.08837 A25 2.09418 -0.00001 -0.00004 -0.00004 -0.00008 2.09409 A26 2.09080 0.00003 0.00006 0.00017 0.00023 2.09103 A27 2.09821 -0.00002 -0.00002 -0.00013 -0.00015 2.09806 A28 2.08739 0.00002 0.00002 0.00006 0.00008 2.08747 A29 2.09843 0.00001 0.00004 0.00007 0.00012 2.09855 A30 2.09736 -0.00003 -0.00006 -0.00014 -0.00020 2.09716 A31 2.09970 -0.00000 0.00003 -0.00002 0.00001 2.09970 A32 2.09483 -0.00004 -0.00016 -0.00022 -0.00038 2.09445 A33 2.08865 0.00005 0.00013 0.00024 0.00037 2.08902 A34 2.10540 -0.00001 -0.00006 -0.00003 -0.00009 2.10531 A35 2.09276 -0.00001 0.00004 -0.00011 -0.00007 2.09269 A36 2.08479 0.00003 0.00002 0.00014 0.00016 2.08495 D1 2.25595 -0.00056 0.00020 0.00083 0.00103 2.25697 D2 -1.88400 0.00027 -0.00001 0.00101 0.00101 -1.88299 D3 0.04090 0.00030 -0.00009 0.00082 0.00072 0.04163 D4 -0.86717 -0.00056 0.00026 0.00066 0.00092 -0.86625 D5 1.27607 0.00027 0.00006 0.00084 0.00090 1.27697 D6 -3.08221 0.00030 -0.00003 0.00064 0.00062 -3.08159 D7 -3.11648 -0.00000 0.00007 -0.00026 -0.00020 -3.11667 D8 0.02603 0.00000 0.00009 -0.00004 0.00005 0.02608 D9 0.00728 -0.00000 0.00000 -0.00010 -0.00010 0.00718 D10 -3.13340 0.00000 0.00002 0.00012 0.00015 -3.13325 D11 3.11889 0.00000 -0.00004 0.00024 0.00019 3.11909 D12 -0.04605 0.00000 0.00006 0.00020 0.00026 -0.04579 D13 -0.00437 0.00000 0.00002 0.00007 0.00009 -0.00428 D14 3.11386 0.00000 0.00013 0.00003 0.00016 3.11402 D15 -1.36135 0.00235 0.00000 0.00000 -0.00000 -1.36135 D16 0.78922 0.00119 0.00040 -0.00014 0.00026 0.78948 D17 2.82495 0.00118 0.00042 -0.00044 -0.00002 2.82494 D18 2.77865 0.00110 0.00019 -0.00015 0.00004 2.77869 D19 -1.35396 -0.00005 0.00059 -0.00029 0.00030 -1.35366 D20 0.68178 -0.00007 0.00061 -0.00059 0.00002 0.68179 D21 0.85244 0.00111 0.00033 0.00007 0.00040 0.85284 D22 3.00302 -0.00005 0.00073 -0.00007 0.00066 3.00368 D23 -1.24443 -0.00006 0.00075 -0.00037 0.00038 -1.24405 D24 3.14052 -0.00040 0.00061 0.00012 0.00073 3.14125 D25 -1.05948 -0.00039 0.00061 0.00023 0.00084 -1.05864 D26 1.04655 -0.00040 0.00062 0.00004 0.00066 1.04721 D27 0.99569 0.00020 0.00031 0.00015 0.00046 0.99615 D28 3.07888 0.00021 0.00031 0.00026 0.00057 3.07945 D29 -1.09828 0.00020 0.00032 0.00007 0.00039 -1.09789 D30 -1.04748 0.00019 0.00030 0.00041 0.00071 -1.04677 D31 1.03571 0.00020 0.00030 0.00052 0.00082 1.03653 D32 -3.14145 0.00019 0.00031 0.00033 0.00064 -3.14080 D33 -0.00468 0.00000 -0.00003 0.00006 0.00003 -0.00466 D34 3.13929 -0.00000 -0.00013 0.00004 -0.00009 3.13921 D35 3.13599 -0.00000 -0.00005 -0.00017 -0.00022 3.13577 D36 -0.00322 -0.00001 -0.00015 -0.00018 -0.00033 -0.00355 D37 -0.00093 0.00000 0.00003 0.00002 0.00005 -0.00088 D38 -3.13882 0.00000 -0.00003 0.00023 0.00020 -3.13862 D39 3.13827 0.00000 0.00013 0.00004 0.00017 3.13843 D40 0.00037 0.00001 0.00007 0.00025 0.00032 0.00069 D41 0.00380 -0.00000 -0.00000 -0.00006 -0.00006 0.00374 D42 -3.13352 0.00000 -0.00002 0.00009 0.00007 -3.13345 D43 -3.14149 -0.00000 0.00006 -0.00026 -0.00021 3.14149 D44 0.00438 -0.00000 0.00004 -0.00012 -0.00008 0.00430 D45 -0.00111 0.00000 -0.00002 0.00001 -0.00001 -0.00113 D46 -3.11946 -0.00000 -0.00013 0.00005 -0.00008 -3.11953 D47 3.13623 -0.00000 -0.00000 -0.00014 -0.00014 3.13608 D48 0.01788 -0.00000 -0.00011 -0.00010 -0.00021 0.01767 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003811 0.001800 NO RMS Displacement 0.000842 0.001200 YES Predicted change in Energy=-9.423040D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217686 0.363428 -0.295356 2 6 0 0.609328 1.110332 0.944841 3 6 0 2.010530 0.839017 1.486539 4 6 0 2.069317 -0.490574 2.248701 5 1 0 3.078275 -0.666396 2.627382 6 1 0 1.389258 -0.482165 3.104191 7 1 0 1.799450 -1.336044 1.611853 8 6 0 -0.991075 -0.334688 -0.322547 9 6 0 -1.371390 -1.062140 -1.445778 10 6 0 -0.546266 -1.096141 -2.563141 11 6 0 0.659172 -0.398045 -2.549931 12 6 0 1.037910 0.324137 -1.426953 13 1 0 1.968305 0.878690 -1.439024 14 1 0 1.304072 -0.413922 -3.420536 15 1 0 -0.839651 -1.659077 -3.441109 16 1 0 -2.312474 -1.599103 -1.446465 17 1 0 -1.641718 -0.307378 0.544664 18 1 0 2.736241 0.848685 0.671669 19 1 0 2.288180 1.648162 2.163660 20 35 0 0.428759 3.108811 0.583117 21 1 0 -0.134348 0.965439 1.724053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499779 0.000000 3 C 2.572085 1.526570 0.000000 4 C 3.260380 2.528739 1.533674 0.000000 5 H 4.217333 3.476120 2.169763 1.091929 0.000000 6 H 3.693850 2.794125 2.179059 1.092893 1.764672 7 H 3.004601 2.801081 2.188870 1.092348 1.764970 8 C 1.396141 2.501129 3.695945 4.000202 5.037035 9 C 2.425052 3.789187 4.863154 5.080780 6.045392 10 C 2.803002 4.302309 5.165458 5.510155 6.345353 11 C 2.420302 3.806720 4.432785 5.002393 5.720895 12 C 1.398150 2.535190 3.114406 3.903586 4.645629 13 H 2.153634 2.753777 2.926136 3.935022 4.489429 14 H 3.398714 4.675739 5.113543 5.721164 6.307840 15 H 3.886419 5.385697 6.216569 6.496263 7.291238 16 H 3.402688 4.647183 5.765007 5.838080 6.821022 17 H 2.147789 2.690214 3.942114 4.087675 5.171551 18 H 2.741118 2.160287 1.091221 2.173806 2.497453 19 H 3.461826 2.143204 1.091007 2.151586 2.489270 20 Br 2.890224 2.038962 2.910350 4.291989 5.044913 21 H 2.136436 1.086840 2.161688 2.692836 3.714813 6 7 8 9 10 6 H 0.000000 7 H 1.767609 0.000000 8 C 4.174957 3.540007 0.000000 9 C 5.353482 4.413429 1.391213 0.000000 10 C 6.020123 4.794843 2.407889 1.389419 0.000000 11 C 5.701684 4.415940 2.772827 2.404861 1.393052 12 C 4.615715 3.545488 2.402195 2.779719 2.411997 13 H 4.777868 3.773779 3.387734 3.862697 3.389199 14 H 6.525640 5.140102 3.856360 3.387912 2.150419 15 H 7.013851 5.709784 3.391514 2.149517 1.083420 16 H 5.971502 5.131318 2.146632 1.083499 2.149285 17 H 3.970963 3.746823 1.084499 2.145834 3.388306 18 H 3.082643 2.556280 4.035062 5.000746 5.002119 19 H 2.496187 3.073895 4.567979 5.810871 6.156941 20 Br 4.491490 4.763805 3.833255 4.975318 5.341464 21 H 2.514302 3.008154 2.571553 3.960957 4.774917 11 12 13 14 15 11 C 0.000000 12 C 1.387829 0.000000 13 H 2.139626 1.083195 0.000000 14 H 1.083559 2.142416 2.457324 0.000000 15 H 2.151946 3.393405 4.281732 2.479190 0.000000 16 H 3.389817 3.863198 4.946168 4.287309 2.480204 17 H 3.857310 3.386220 4.286495 4.940834 4.284483 18 H 4.030789 2.750217 2.246252 4.515686 5.999235 19 H 5.390600 4.026005 3.697801 6.033564 7.220428 20 Br 4.708198 3.487959 3.381227 5.404170 6.366791 21 H 4.555844 3.422615 3.799175 5.517109 5.836475 16 17 18 19 20 16 H 0.000000 17 H 2.466386 0.000000 18 H 5.997306 4.529805 0.000000 19 H 6.689076 4.678608 1.750988 0.000000 20 Br 5.813606 3.994835 3.231174 2.844127 0.000000 21 H 4.623126 2.298518 3.059645 2.554996 2.492563 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3133824 0.6018650 0.4912569 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 740.6921235415 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.27D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.000348 -0.000418 0.000025 Rot= 1.000000 -0.000034 -0.000009 -0.000084 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) = -2923.83613672 A.U. after 7 cycles NFock= 7 Conv=0.10D-07 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000955692 -0.001966205 0.001487460 2 6 0.001579053 0.002402179 -0.002909824 3 6 -0.001218814 0.000745471 0.003539064 4 6 0.000592689 -0.001180222 -0.002107090 5 1 -0.000002040 0.000001795 -0.000002636 6 1 -0.000002521 -0.000000984 -0.000002434 7 1 -0.000000520 -0.000001030 0.000000108 8 6 -0.000001931 -0.000002022 -0.000000306 9 6 -0.000002971 0.000002926 0.000008470 10 6 -0.000001905 -0.000000829 -0.000000233 11 6 0.000007093 0.000008106 0.000006939 12 6 0.000000164 -0.000006253 -0.000014247 13 1 -0.000001303 0.000002221 0.000005673 14 1 -0.000002200 -0.000001406 -0.000001815 15 1 0.000000959 0.000000185 -0.000000792 16 1 0.000002155 -0.000003099 -0.000005310 17 1 0.000001235 0.000000233 0.000000777 18 1 0.000005471 0.000001488 0.000000303 19 1 -0.000000481 0.000004838 -0.000004056 20 35 -0.000000992 -0.000001536 0.000001657 21 1 0.000002550 -0.000005854 -0.000001706 ------------------------------------------------------------------- Cartesian Forces: Max 0.003539064 RMS 0.000840198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002354081 RMS 0.000387995 Search for a local minimum. Step number 4 out of a maximum of 115 on scan point 48 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.01D-07 DEPred=-9.42D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 3.38D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00269 0.00304 0.01409 0.01656 0.02011 Eigenvalues --- 0.02058 0.02188 0.02246 0.02314 0.02580 Eigenvalues --- 0.02713 0.02858 0.03477 0.04176 0.05191 Eigenvalues --- 0.05362 0.05535 0.07584 0.09968 0.11075 Eigenvalues --- 0.11915 0.12427 0.12723 0.13804 0.14606 Eigenvalues --- 0.15224 0.15846 0.15924 0.16331 0.17367 Eigenvalues --- 0.20790 0.21347 0.21956 0.22077 0.22735 Eigenvalues --- 0.22910 0.27340 0.29728 0.31545 0.32877 Eigenvalues --- 0.33931 0.34523 0.34698 0.35031 0.35199 Eigenvalues --- 0.35298 0.35449 0.35577 0.35599 0.35652 Eigenvalues --- 0.35974 0.42491 0.42548 0.45053 0.47248 Eigenvalues --- 0.483381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.87169018D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18078 -0.18828 0.00751 Iteration 1 RMS(Cart)= 0.00011166 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83417 -0.00000 -0.00001 0.00001 -0.00000 2.83417 R2 2.63832 0.00000 0.00002 -0.00001 0.00000 2.63833 R3 2.64212 0.00000 0.00001 0.00000 0.00001 2.64213 R4 2.88480 0.00001 -0.00002 0.00005 0.00003 2.88483 R5 3.85308 -0.00000 0.00006 -0.00011 -0.00004 3.85304 R6 2.05383 -0.00000 -0.00000 -0.00000 -0.00001 2.05382 R7 2.89822 -0.00000 0.00000 -0.00002 -0.00002 2.89821 R8 2.06211 0.00000 0.00001 0.00000 0.00001 2.06212 R9 2.06170 0.00000 -0.00000 0.00000 0.00000 2.06171 R10 2.06345 -0.00000 -0.00000 -0.00001 -0.00001 2.06344 R11 2.06527 -0.00000 -0.00000 0.00000 0.00000 2.06527 R12 2.06424 0.00000 0.00001 -0.00000 0.00000 2.06424 R13 2.62901 -0.00000 -0.00002 0.00001 -0.00001 2.62900 R14 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R15 2.62562 0.00000 0.00001 -0.00000 0.00001 2.62563 R16 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04751 R17 2.63249 0.00000 0.00001 -0.00000 0.00001 2.63250 R18 2.04737 0.00000 -0.00000 0.00000 0.00000 2.04737 R19 2.62262 -0.00001 -0.00001 -0.00001 -0.00002 2.62260 R20 2.04763 0.00000 0.00000 -0.00000 0.00000 2.04763 R21 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 A1 2.08428 -0.00000 -0.00000 -0.00001 -0.00001 2.08426 A2 2.12948 -0.00000 -0.00001 0.00000 -0.00000 2.12948 A3 2.06928 0.00000 0.00001 0.00001 0.00002 2.06930 A4 2.03153 -0.00000 0.00003 -0.00001 0.00002 2.03155 A5 1.89473 0.00089 -0.00001 0.00003 0.00003 1.89475 A6 1.92601 -0.00085 0.00002 -0.00006 -0.00004 1.92597 A7 1.89488 0.00009 0.00000 0.00001 0.00001 1.89489 A8 1.92832 -0.00007 -0.00001 -0.00004 -0.00005 1.92828 A9 1.76936 -0.00001 -0.00004 0.00008 0.00004 1.76940 A10 1.94508 -0.00000 0.00005 -0.00004 0.00001 1.94509 A11 1.92183 0.00004 -0.00000 0.00004 0.00004 1.92187 A12 1.89865 -0.00003 -0.00002 -0.00002 -0.00004 1.89861 A13 1.93188 -0.00093 -0.00002 0.00001 -0.00001 1.93187 A14 1.90157 0.00095 0.00001 0.00003 0.00004 1.90161 A15 1.86256 -0.00001 -0.00004 -0.00000 -0.00004 1.86252 A16 1.92555 -0.00000 0.00001 -0.00001 -0.00001 1.92554 A17 1.93744 -0.00000 -0.00000 0.00000 -0.00000 1.93744 A18 1.95175 0.00000 0.00001 -0.00001 -0.00000 1.95175 A19 1.88047 0.00000 0.00001 0.00002 0.00003 1.88050 A20 1.88162 0.00000 0.00000 0.00000 0.00001 1.88162 A21 1.88451 -0.00000 -0.00003 0.00000 -0.00002 1.88448 A22 2.11048 -0.00000 -0.00000 -0.00001 -0.00001 2.11047 A23 2.08433 -0.00000 -0.00005 0.00003 -0.00002 2.08431 A24 2.08837 0.00000 0.00005 -0.00002 0.00003 2.08840 A25 2.09409 -0.00000 -0.00001 0.00000 -0.00001 2.09409 A26 2.09103 0.00001 0.00004 0.00001 0.00005 2.09108 A27 2.09806 -0.00001 -0.00003 -0.00002 -0.00004 2.09801 A28 2.08747 0.00000 0.00001 0.00000 0.00002 2.08749 A29 2.09855 -0.00000 0.00002 -0.00002 0.00000 2.09855 A30 2.09716 -0.00000 -0.00003 0.00001 -0.00002 2.09714 A31 2.09970 -0.00000 -0.00000 -0.00001 -0.00001 2.09969 A32 2.09445 -0.00000 -0.00006 0.00002 -0.00004 2.09442 A33 2.08902 0.00000 0.00006 -0.00001 0.00005 2.08907 A34 2.10531 -0.00000 -0.00001 0.00001 -0.00001 2.10531 A35 2.09269 -0.00001 -0.00002 -0.00003 -0.00004 2.09265 A36 2.08495 0.00001 0.00003 0.00002 0.00005 2.08499 D1 2.25697 -0.00056 0.00017 -0.00006 0.00011 2.25708 D2 -1.88299 0.00027 0.00018 -0.00003 0.00015 -1.88284 D3 0.04163 0.00030 0.00014 0.00006 0.00019 0.04182 D4 -0.86625 -0.00056 0.00014 -0.00004 0.00010 -0.86614 D5 1.27697 0.00027 0.00016 -0.00001 0.00015 1.27713 D6 -3.08159 0.00030 0.00011 0.00008 0.00019 -3.08140 D7 -3.11667 0.00000 -0.00004 0.00003 -0.00001 -3.11668 D8 0.02608 0.00000 0.00000 -0.00000 -0.00000 0.02608 D9 0.00718 -0.00000 -0.00002 0.00001 -0.00000 0.00718 D10 -3.13325 -0.00000 0.00002 -0.00002 0.00000 -3.13325 D11 3.11909 -0.00000 0.00004 -0.00003 0.00001 3.11909 D12 -0.04579 0.00000 0.00004 -0.00001 0.00003 -0.04577 D13 -0.00428 0.00000 0.00001 -0.00001 0.00000 -0.00428 D14 3.11402 0.00000 0.00002 0.00001 0.00003 3.11405 D15 -1.36135 0.00235 -0.00000 0.00000 -0.00000 -1.36135 D16 0.78948 0.00119 0.00001 0.00001 0.00002 0.78951 D17 2.82494 0.00119 -0.00004 0.00001 -0.00003 2.82491 D18 2.77869 0.00111 -0.00001 -0.00005 -0.00006 2.77863 D19 -1.35366 -0.00006 0.00001 -0.00004 -0.00003 -1.35369 D20 0.68179 -0.00006 -0.00005 -0.00004 -0.00008 0.68171 D21 0.85284 0.00110 0.00004 -0.00013 -0.00008 0.85276 D22 3.00368 -0.00006 0.00006 -0.00012 -0.00006 3.00362 D23 -1.24405 -0.00006 0.00001 -0.00012 -0.00011 -1.24417 D24 3.14125 -0.00040 0.00008 0.00008 0.00017 3.14141 D25 -1.05864 -0.00040 0.00010 0.00009 0.00020 -1.05844 D26 1.04721 -0.00040 0.00007 0.00010 0.00016 1.04737 D27 0.99615 0.00021 0.00006 0.00006 0.00012 0.99627 D28 3.07945 0.00021 0.00008 0.00007 0.00015 3.07959 D29 -1.09789 0.00021 0.00004 0.00007 0.00012 -1.09777 D30 -1.04677 0.00019 0.00010 0.00004 0.00015 -1.04662 D31 1.03653 0.00019 0.00012 0.00006 0.00018 1.03671 D32 -3.14080 0.00019 0.00009 0.00006 0.00015 -3.14066 D33 -0.00466 0.00000 0.00001 -0.00001 0.00000 -0.00466 D34 3.13921 -0.00000 -0.00001 -0.00002 -0.00003 3.13918 D35 3.13577 0.00000 -0.00004 0.00003 -0.00001 3.13577 D36 -0.00355 -0.00000 -0.00005 0.00001 -0.00003 -0.00358 D37 -0.00088 0.00000 0.00001 -0.00001 0.00000 -0.00088 D38 -3.13862 -0.00000 0.00004 -0.00005 -0.00001 -3.13863 D39 3.13843 0.00000 0.00002 0.00001 0.00003 3.13846 D40 0.00069 0.00000 0.00005 -0.00003 0.00002 0.00071 D41 0.00374 -0.00000 -0.00001 0.00001 -0.00000 0.00374 D42 -3.13345 -0.00000 0.00001 -0.00003 -0.00001 -3.13346 D43 3.14149 0.00000 -0.00004 0.00005 0.00001 3.14150 D44 0.00430 -0.00000 -0.00002 0.00001 -0.00000 0.00429 D45 -0.00113 -0.00000 -0.00000 -0.00000 -0.00000 -0.00113 D46 -3.11953 -0.00000 -0.00000 -0.00002 -0.00002 -3.11956 D47 3.13608 0.00000 -0.00003 0.00004 0.00001 3.13609 D48 0.01767 0.00000 -0.00003 0.00002 -0.00001 0.01766 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000518 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-1.815995D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4998 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3961 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3981 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5266 -DE/DX = 0.0 ! ! R5 R(2,20) 2.039 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0868 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5337 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0912 -DE/DX = 0.0 ! ! R9 R(3,19) 1.091 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0929 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0923 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3912 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3894 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3931 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3878 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0832 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.4203 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.0103 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.5613 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.3982 -DE/DX = 0.0 ! ! A5 A(1,2,20) 108.5599 -DE/DX = 0.0009 ! ! A6 A(1,2,21) 110.3521 -DE/DX = -0.0009 ! ! A7 A(3,2,20) 108.5685 -DE/DX = 0.0001 ! ! A8 A(3,2,21) 110.4848 -DE/DX = -0.0001 ! ! A9 A(20,2,21) 101.377 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.4447 -DE/DX = 0.0 ! ! A11 A(2,3,18) 110.113 -DE/DX = 0.0 ! ! A12 A(2,3,19) 108.7845 -DE/DX = 0.0 ! ! A13 A(4,3,18) 110.6885 -DE/DX = -0.0009 ! ! A14 A(4,3,19) 108.9521 -DE/DX = 0.001 ! ! A15 A(18,3,19) 106.717 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.3256 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.0069 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.8269 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.7428 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.8086 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.9743 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.9217 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.4235 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.6547 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.9828 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.8073 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.2098 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.6033 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.238 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1583 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.3041 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0033 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.6921 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6256 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.9026 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.4585 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 129.315 -DE/DX = -0.0006 ! ! D2 D(8,1,2,20) -107.8876 -DE/DX = 0.0003 ! ! D3 D(8,1,2,21) 2.3851 -DE/DX = 0.0003 ! ! D4 D(12,1,2,3) -49.6322 -DE/DX = -0.0006 ! ! D5 D(12,1,2,20) 73.1652 -DE/DX = 0.0003 ! ! D6 D(12,1,2,21) -176.5621 -DE/DX = 0.0003 ! ! D7 D(2,1,8,9) -178.5721 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.4942 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.4115 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.5222 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 178.7105 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -2.6238 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.2454 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 178.4202 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -77.9998 -DE/DX = 0.0024 ! ! D16 D(1,2,3,18) 45.2341 -DE/DX = 0.0012 ! ! D17 D(1,2,3,19) 161.8569 -DE/DX = 0.0012 ! ! D18 D(20,2,3,4) 159.2072 -DE/DX = 0.0011 ! ! D19 D(20,2,3,18) -77.5588 -DE/DX = -0.0001 ! ! D20 D(20,2,3,19) 39.0639 -DE/DX = -0.0001 ! ! D21 D(21,2,3,4) 48.8642 -DE/DX = 0.0011 ! ! D22 D(21,2,3,18) 172.0982 -DE/DX = -0.0001 ! ! D23 D(21,2,3,19) -71.2791 -DE/DX = -0.0001 ! ! D24 D(2,3,4,5) 179.9803 -DE/DX = -0.0004 ! ! D25 D(2,3,4,6) -60.6555 -DE/DX = -0.0004 ! ! D26 D(2,3,4,7) 60.0007 -DE/DX = -0.0004 ! ! D27 D(18,3,4,5) 57.0751 -DE/DX = 0.0002 ! ! D28 D(18,3,4,6) 176.4393 -DE/DX = 0.0002 ! ! D29 D(18,3,4,7) -62.9045 -DE/DX = 0.0002 ! ! D30 D(19,3,4,5) -59.9752 -DE/DX = 0.0002 ! ! D31 D(19,3,4,6) 59.3889 -DE/DX = 0.0002 ! ! D32 D(19,3,4,7) -179.9548 -DE/DX = 0.0002 ! ! D33 D(1,8,9,10) -0.2669 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.8633 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.6666 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.2032 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.0502 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.8297 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.8191 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) 0.0396 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.2145 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.5335 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.9941 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.2462 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) -0.0645 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.736 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.6842 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 1.0127 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01785474 RMS(Int)= 0.00823600 Iteration 2 RMS(Cart)= 0.00019938 RMS(Int)= 0.00823500 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00823500 Iteration 1 RMS(Cart)= 0.01161252 RMS(Int)= 0.00534749 Iteration 2 RMS(Cart)= 0.00755115 RMS(Int)= 0.00592401 Iteration 3 RMS(Cart)= 0.00490735 RMS(Int)= 0.00680368 Iteration 4 RMS(Cart)= 0.00318816 RMS(Int)= 0.00751694 Iteration 5 RMS(Cart)= 0.00207088 RMS(Int)= 0.00802366 Iteration 6 RMS(Cart)= 0.00134500 RMS(Int)= 0.00836759 Iteration 7 RMS(Cart)= 0.00087349 RMS(Int)= 0.00859641 Iteration 8 RMS(Cart)= 0.00056726 RMS(Int)= 0.00874711 Iteration 9 RMS(Cart)= 0.00036837 RMS(Int)= 0.00884582 Iteration 10 RMS(Cart)= 0.00023922 RMS(Int)= 0.00891026 Iteration 11 RMS(Cart)= 0.00015534 RMS(Int)= 0.00895225 Iteration 12 RMS(Cart)= 0.00010087 RMS(Int)= 0.00897957 Iteration 13 RMS(Cart)= 0.00006550 RMS(Int)= 0.00899734 Iteration 14 RMS(Cart)= 0.00004254 RMS(Int)= 0.00900889 Iteration 15 RMS(Cart)= 0.00002762 RMS(Int)= 0.00901639 Iteration 16 RMS(Cart)= 0.00001794 RMS(Int)= 0.00902127 Iteration 17 RMS(Cart)= 0.00001165 RMS(Int)= 0.00902443 Iteration 18 RMS(Cart)= 0.00000756 RMS(Int)= 0.00902649 Iteration 19 RMS(Cart)= 0.00000491 RMS(Int)= 0.00902783 Iteration 20 RMS(Cart)= 0.00000319 RMS(Int)= 0.00902869 Iteration 21 RMS(Cart)= 0.00000207 RMS(Int)= 0.00902926 Iteration 22 RMS(Cart)= 0.00000134 RMS(Int)= 0.00902962 Iteration 23 RMS(Cart)= 0.00000087 RMS(Int)= 0.00902986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.223432 0.382172 -0.289005 2 6 0 0.610562 1.153362 0.937699 3 6 0 1.997002 0.867107 1.509035 4 6 0 2.052597 -0.511813 2.178817 5 1 0 3.055494 -0.705808 2.564687 6 1 0 1.355880 -0.567737 3.019226 7 1 0 1.802659 -1.313412 1.479708 8 6 0 -0.985436 -0.316067 -0.306998 9 6 0 -1.361688 -1.065492 -1.417096 10 6 0 -0.532310 -1.121759 -2.530427 11 6 0 0.673292 -0.423816 -2.526422 12 6 0 1.047963 0.320331 -1.416483 13 1 0 1.978571 0.874324 -1.435900 14 1 0 1.321476 -0.457088 -3.394108 15 1 0 -0.822507 -1.701877 -3.398232 16 1 0 -2.302906 -1.602189 -1.410806 17 1 0 -1.639354 -0.271445 0.557042 18 1 0 2.744760 0.892906 0.714634 19 1 0 2.257282 1.660921 2.210829 20 35 0 0.433693 3.159335 0.617969 21 1 0 -0.150899 0.989072 1.695658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499802 0.000000 3 C 2.571704 1.526625 0.000000 4 C 3.199249 2.528368 1.533987 0.000000 5 H 4.165073 3.475816 2.169992 1.091940 0.000000 6 H 3.623418 2.801863 2.179562 1.093083 1.764754 7 H 2.915014 2.792820 2.189359 1.092604 1.765208 8 C 1.396146 2.501140 3.686843 3.930297 4.972685 9 C 2.425062 3.789214 4.855716 4.989438 5.957807 10 C 2.803021 4.302352 5.164326 5.406547 6.245442 11 C 2.420336 3.806779 4.438874 4.904029 5.627948 12 C 1.398172 2.535239 3.123827 3.824648 4.575244 13 H 2.153624 2.753777 2.945002 3.872084 4.434104 14 H 3.398783 4.675843 5.123538 5.620945 6.210952 15 H 3.886456 5.385757 6.215350 6.386387 7.182440 16 H 3.402720 4.647239 5.754311 5.748453 6.732049 17 H 2.147786 2.690186 3.927554 4.039608 5.124540 18 H 2.761383 2.161573 1.091275 2.143865 2.464780 19 H 3.467119 2.142467 1.091055 2.182588 2.522650 20 Br 2.929069 2.038979 2.914146 4.305162 5.059930 21 H 2.108871 1.086884 2.159441 2.709518 3.729449 6 7 8 9 10 6 H 0.000000 7 H 1.767981 0.000000 8 C 4.075398 3.458394 0.000000 9 C 5.226269 4.297211 1.391230 0.000000 10 C 5.888196 4.644351 2.407924 1.389439 0.000000 11 C 5.589352 4.256281 2.772875 2.404890 1.393060 12 C 4.534203 3.409781 2.402223 2.779735 2.412003 13 H 4.723922 3.649370 3.387741 3.862715 3.389226 14 H 6.414381 4.971812 3.856421 3.387935 2.150409 15 H 6.871347 5.553080 3.391569 2.149558 1.083437 16 H 5.837978 5.029326 2.146678 1.083500 2.149273 17 H 3.888646 3.712743 1.084512 2.145887 3.388369 18 H 3.061636 2.518082 4.052125 5.024193 5.032742 19 H 2.536326 3.096430 4.556661 5.804491 6.164790 20 Br 4.528525 4.756273 3.866252 5.021359 5.401233 21 H 2.538872 3.027285 2.531891 3.921286 4.739291 11 12 13 14 15 11 C 0.000000 12 C 1.387840 0.000000 13 H 2.139663 1.083196 0.000000 14 H 1.083572 2.142473 2.457439 0.000000 15 H 2.151954 3.393422 4.281774 2.479149 0.000000 16 H 3.389825 3.863216 4.946189 4.287294 2.480197 17 H 3.857370 3.386249 4.286489 4.940908 4.284573 18 H 4.065610 2.783635 2.283022 4.553020 6.031083 19 H 5.412643 4.051793 3.740996 6.064406 7.228767 20 Br 4.773214 3.546303 3.438939 5.473887 6.429563 21 H 4.527859 3.401457 3.788729 5.492267 5.799998 16 17 18 19 20 16 H 0.000000 17 H 2.466496 0.000000 18 H 6.018465 4.538834 0.000000 19 H 6.675285 4.653259 1.751023 0.000000 20 Br 5.854657 4.008926 3.238375 2.847442 0.000000 21 H 4.582126 2.258505 3.058840 2.552669 2.492630 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3351453 0.5909364 0.4865595 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 739.1351713709 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.27D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.006273 0.035059 0.028252 Rot= 1.000000 -0.000202 -0.000402 -0.000063 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83617680 A.U. after 11 cycles NFock= 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000714815 0.001545847 -0.001386255 2 6 -0.001482079 -0.001508892 0.000744612 3 6 0.000382437 -0.001733617 -0.002488410 4 6 -0.000625609 0.000923853 0.002036847 5 1 -0.000003461 0.000110282 0.000072275 6 1 0.000041013 -0.000621319 0.000211964 7 1 0.000043239 0.000863804 -0.000075852 8 6 -0.000044968 0.000153049 -0.000099652 9 6 0.000047346 -0.000050938 0.000193255 10 6 0.000147957 0.000077131 -0.000001935 11 6 0.000103952 -0.000159331 -0.000214600 12 6 -0.000302714 0.000210929 -0.000122986 13 1 0.000092371 0.000065617 0.000140001 14 1 -0.000017996 -0.000030464 -0.000024977 15 1 -0.000005526 0.000013640 0.000006466 16 1 0.000009893 0.000001996 0.000012649 17 1 -0.000047434 0.000019169 -0.000013690 18 1 -0.000267388 0.002976452 -0.001296262 19 1 0.000117979 -0.002369071 0.001865446 20 35 0.000211543 -0.002477143 -0.001637919 21 1 0.000884631 0.001989006 0.002079023 ------------------------------------------------------------------- Cartesian Forces: Max 0.002976452 RMS 0.001006409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002715724 RMS 0.000770473 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 49 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00269 0.00304 0.01404 0.01656 0.02011 Eigenvalues --- 0.02059 0.02188 0.02246 0.02314 0.02581 Eigenvalues --- 0.02713 0.02858 0.03488 0.04186 0.05174 Eigenvalues --- 0.05355 0.05525 0.07583 0.09922 0.11078 Eigenvalues --- 0.11934 0.12434 0.12716 0.13808 0.14595 Eigenvalues --- 0.15222 0.15846 0.15924 0.16328 0.17390 Eigenvalues --- 0.20762 0.21347 0.22001 0.22100 0.22695 Eigenvalues --- 0.22902 0.27347 0.29712 0.31553 0.32898 Eigenvalues --- 0.33932 0.34523 0.34697 0.35033 0.35213 Eigenvalues --- 0.35299 0.35451 0.35577 0.35599 0.35652 Eigenvalues --- 0.35982 0.42492 0.42554 0.45054 0.47249 Eigenvalues --- 0.483391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.02593616D-03 EMin= 2.68559416D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02712250 RMS(Int)= 0.00051482 Iteration 2 RMS(Cart)= 0.00062290 RMS(Int)= 0.00011454 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00011454 Iteration 1 RMS(Cart)= 0.00000604 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000311 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000357 Iteration 4 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000394 Iteration 5 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000421 Iteration 6 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83422 0.00011 0.00000 0.00028 0.00028 2.83449 R2 2.63833 -0.00012 0.00000 -0.00019 -0.00019 2.63814 R3 2.64216 0.00002 0.00000 -0.00003 -0.00003 2.64213 R4 2.88490 -0.00019 0.00000 -0.00245 -0.00245 2.88245 R5 3.85311 -0.00220 0.00000 -0.00589 -0.00589 3.84722 R6 2.05391 0.00053 0.00000 0.00050 0.00050 2.05441 R7 2.89882 -0.00019 0.00000 -0.00092 -0.00092 2.89790 R8 2.06221 0.00083 0.00000 0.00105 0.00105 2.06326 R9 2.06180 -0.00050 0.00000 0.00048 0.00048 2.06228 R10 2.06347 0.00000 0.00000 -0.00017 -0.00017 2.06330 R11 2.06563 0.00017 0.00000 -0.00006 -0.00006 2.06557 R12 2.06472 -0.00060 0.00000 -0.00119 -0.00119 2.06353 R13 2.62904 -0.00009 0.00000 -0.00016 -0.00016 2.62888 R14 2.04943 0.00002 0.00000 -0.00003 -0.00003 2.04940 R15 2.62566 0.00015 0.00000 0.00023 0.00023 2.62589 R16 2.04752 -0.00001 0.00000 0.00000 0.00000 2.04752 R17 2.63250 -0.00008 0.00000 -0.00001 -0.00001 2.63249 R18 2.04740 -0.00001 0.00000 -0.00004 -0.00004 2.04736 R19 2.62264 0.00011 0.00000 -0.00015 -0.00015 2.62249 R20 2.04766 0.00001 0.00000 0.00001 0.00001 2.04766 R21 2.04694 0.00011 0.00000 0.00007 0.00007 2.04702 A1 2.08426 0.00020 0.00000 0.00032 0.00032 2.08457 A2 2.12949 -0.00025 0.00000 -0.00073 -0.00073 2.12876 A3 2.06929 0.00005 0.00000 0.00041 0.00041 2.06970 A4 2.03097 0.00018 0.00000 0.00102 0.00069 2.03166 A5 1.93395 -0.00272 0.00000 -0.03204 -0.03209 1.90186 A6 1.88791 0.00231 0.00000 0.03353 0.03354 1.92145 A7 1.89857 0.00141 0.00000 -0.00495 -0.00528 1.89330 A8 1.92509 -0.00148 0.00000 -0.00025 -0.00055 1.92453 A9 1.76939 0.00027 0.00000 0.00311 0.00340 1.77279 A10 1.94429 0.00050 0.00000 0.00512 0.00482 1.94912 A11 1.92349 -0.00177 0.00000 -0.00336 -0.00380 1.91968 A12 1.89753 0.00136 0.00000 -0.00185 -0.00207 1.89546 A13 1.89048 0.00218 0.00000 0.03673 0.03677 1.92725 A14 1.94392 -0.00239 0.00000 -0.03489 -0.03480 1.90911 A15 1.86249 0.00006 0.00000 -0.00203 -0.00169 1.86080 A16 1.92547 -0.00010 0.00000 -0.00147 -0.00147 1.92400 A17 1.93755 0.00113 0.00000 0.00201 0.00201 1.93956 A18 1.95177 -0.00109 0.00000 -0.00059 -0.00059 1.95118 A19 1.88034 -0.00033 0.00000 -0.00026 -0.00026 1.88009 A20 1.88165 0.00043 0.00000 0.00140 0.00140 1.88305 A21 1.88453 -0.00002 0.00000 -0.00108 -0.00108 1.88345 A22 2.11047 -0.00009 0.00000 -0.00039 -0.00039 2.11008 A23 2.08430 0.00007 0.00000 0.00016 0.00016 2.08447 A24 2.08841 0.00002 0.00000 0.00022 0.00022 2.08864 A25 2.09410 0.00006 0.00000 0.00003 0.00003 2.09413 A26 2.09108 -0.00004 0.00000 0.00072 0.00073 2.09180 A27 2.09800 -0.00002 0.00000 -0.00076 -0.00076 2.09725 A28 2.08748 0.00007 0.00000 0.00029 0.00029 2.08777 A29 2.09856 -0.00004 0.00000 -0.00017 -0.00017 2.09840 A30 2.09714 -0.00003 0.00000 -0.00012 -0.00012 2.09701 A31 2.09969 -0.00020 0.00000 -0.00040 -0.00040 2.09929 A32 2.09441 0.00006 0.00000 -0.00020 -0.00020 2.09421 A33 2.08908 0.00014 0.00000 0.00060 0.00060 2.08968 A34 2.10532 0.00010 0.00000 0.00006 0.00006 2.10538 A35 2.09264 -0.00019 0.00000 -0.00097 -0.00097 2.09168 A36 2.08499 0.00009 0.00000 0.00093 0.00093 2.08592 D1 2.23202 0.00010 0.00000 0.02369 0.02371 2.25573 D2 -1.87052 -0.00018 0.00000 -0.01020 -0.00995 -1.88047 D3 0.05448 0.00002 0.00000 -0.00460 -0.00486 0.04962 D4 -0.89120 0.00008 0.00000 0.02432 0.02433 -0.86686 D5 1.28945 -0.00019 0.00000 -0.00957 -0.00932 1.28013 D6 -3.06874 0.00001 0.00000 -0.00397 -0.00424 -3.07297 D7 -3.11668 0.00009 0.00000 0.00070 0.00070 -3.11598 D8 0.02608 0.00004 0.00000 0.00057 0.00057 0.02665 D9 0.00718 0.00011 0.00000 0.00008 0.00008 0.00726 D10 -3.13325 0.00005 0.00000 -0.00005 -0.00005 -3.13330 D11 3.11909 -0.00008 0.00000 -0.00131 -0.00131 3.11778 D12 -0.04577 0.00001 0.00000 -0.00016 -0.00016 -0.04593 D13 -0.00428 -0.00010 0.00000 -0.00069 -0.00069 -0.00497 D14 3.11405 -0.00001 0.00000 0.00046 0.00046 3.11451 D15 -1.25664 -0.00209 0.00000 0.00000 0.00001 -1.25663 D16 0.84229 -0.00020 0.00000 0.04730 0.04726 0.88955 D17 2.87794 -0.00034 0.00000 0.04189 0.04191 2.91985 D18 2.82802 0.00026 0.00000 0.04708 0.04710 2.87512 D19 -1.35623 0.00214 0.00000 0.09439 0.09435 -1.26188 D20 0.67942 0.00201 0.00000 0.08897 0.08900 0.76841 D21 0.90182 -0.00005 0.00000 0.04613 0.04611 0.94793 D22 3.00075 0.00183 0.00000 0.09343 0.09337 3.09412 D23 -1.24678 0.00170 0.00000 0.08802 0.08801 -1.15877 D24 3.12356 -0.00042 0.00000 0.02580 0.02587 -3.13375 D25 -1.07645 -0.00018 0.00000 0.02581 0.02588 -1.05057 D26 1.02952 -0.00018 0.00000 0.02542 0.02549 1.05501 D27 1.00529 0.00003 0.00000 0.00250 0.00227 1.00756 D28 3.08846 0.00027 0.00000 0.00251 0.00228 3.09074 D29 -1.08875 0.00027 0.00000 0.00212 0.00189 -1.08687 D30 -1.03776 -0.00000 0.00000 0.00257 0.00273 -1.03503 D31 1.04541 0.00024 0.00000 0.00257 0.00273 1.04815 D32 -3.13180 0.00024 0.00000 0.00219 0.00235 -3.12946 D33 -0.00466 -0.00006 0.00000 0.00040 0.00040 -0.00426 D34 3.13918 -0.00004 0.00000 0.00031 0.00031 3.13949 D35 3.13577 -0.00000 0.00000 0.00053 0.00053 3.13630 D36 -0.00358 0.00001 0.00000 0.00044 0.00044 -0.00314 D37 -0.00088 -0.00000 0.00000 -0.00027 -0.00027 -0.00115 D38 -3.13863 0.00001 0.00000 0.00006 0.00006 -3.13856 D39 3.13846 -0.00001 0.00000 -0.00018 -0.00018 3.13828 D40 0.00071 -0.00000 0.00000 0.00015 0.00015 0.00087 D41 0.00374 0.00001 0.00000 -0.00033 -0.00033 0.00341 D42 -3.13346 0.00000 0.00000 -0.00024 -0.00024 -3.13370 D43 3.14150 -0.00000 0.00000 -0.00067 -0.00067 3.14083 D44 0.00429 -0.00001 0.00000 -0.00057 -0.00057 0.00372 D45 -0.00113 0.00004 0.00000 0.00082 0.00082 -0.00031 D46 -3.11955 -0.00004 0.00000 -0.00030 -0.00030 -3.11986 D47 3.13609 0.00005 0.00000 0.00072 0.00072 3.13681 D48 0.01766 -0.00004 0.00000 -0.00040 -0.00040 0.01727 Item Value Threshold Converged? Maximum Force 0.002198 0.000450 NO RMS Force 0.000693 0.000300 NO Maximum Displacement 0.115027 0.001800 NO RMS Displacement 0.027042 0.001200 NO Predicted change in Energy=-5.383026D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215502 0.376266 -0.283195 2 6 0 0.601872 1.142408 0.947086 3 6 0 1.992835 0.866620 1.509031 4 6 0 2.072954 -0.514669 2.170280 5 1 0 3.074485 -0.684176 2.570704 6 1 0 1.365040 -0.596379 2.999100 7 1 0 1.854750 -1.316536 1.461901 8 6 0 -0.999685 -0.310408 -0.310455 9 6 0 -1.374481 -1.055322 -1.423970 10 6 0 -0.537005 -1.118826 -2.530985 11 6 0 0.675144 -0.432450 -2.517594 12 6 0 1.047895 0.307759 -1.404477 13 1 0 1.983782 0.853098 -1.415205 14 1 0 1.329438 -0.471867 -3.380430 15 1 0 -0.826232 -1.695487 -3.401388 16 1 0 -2.320670 -1.583240 -1.426114 17 1 0 -1.659454 -0.260353 0.548808 18 1 0 2.739364 0.953776 0.717076 19 1 0 2.229069 1.635513 2.246567 20 35 0 0.444994 3.135367 0.562065 21 1 0 -0.150036 1.009932 1.721021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499949 0.000000 3 C 2.571272 1.525326 0.000000 4 C 3.203660 2.531045 1.533502 0.000000 5 H 4.176490 3.476544 2.168429 1.091850 0.000000 6 H 3.611224 2.795813 2.180550 1.093052 1.764492 7 H 2.932248 2.807338 2.188027 1.091973 1.765524 8 C 1.396045 2.501413 3.694739 3.954349 5.003962 9 C 2.424636 3.789181 4.861602 5.009565 5.990699 10 C 2.802521 4.302000 5.163702 5.410987 6.265701 11 C 2.420296 3.806515 4.431434 4.892524 5.631251 12 C 1.398157 2.534843 3.113482 3.808677 4.570894 13 H 2.153051 2.752053 2.924282 3.838546 4.409117 14 H 3.398977 4.675749 5.112580 5.600448 6.205341 15 H 3.885935 5.385383 6.214801 6.390860 7.204459 16 H 3.402659 4.647847 5.763958 5.777527 6.774257 17 H 2.147784 2.690717 3.940979 4.077342 5.165062 18 H 2.775597 2.158092 1.091831 2.170767 2.496223 19 H 3.469849 2.139994 1.091312 2.157191 2.490131 20 Br 2.894783 2.035862 2.905127 4.308058 5.053490 21 H 2.133550 1.087148 2.158094 2.732750 3.740253 6 7 8 9 10 6 H 0.000000 7 H 1.766755 0.000000 8 C 4.077604 3.507326 0.000000 9 C 5.222945 4.338712 1.391145 0.000000 10 C 5.871334 4.658618 2.407980 1.389562 0.000000 11 C 5.562081 4.243756 2.773339 2.405192 1.393053 12 C 4.506610 3.391972 2.402415 2.779618 2.411653 13 H 4.687207 3.605787 3.387520 3.862652 3.389368 14 H 6.380844 4.943438 3.856894 3.388117 2.150284 15 H 6.853901 5.566224 3.391518 2.149551 1.083416 16 H 5.843019 5.083885 2.147044 1.083501 2.148925 17 H 3.906969 3.781388 1.084497 2.145935 3.388509 18 H 3.082106 2.547866 4.078537 5.054134 5.057685 19 H 2.508824 3.077403 4.555197 5.805084 6.169485 20 Br 4.550994 4.755686 3.836893 4.981636 5.350649 21 H 2.551308 3.082006 2.567507 3.956704 4.770840 11 12 13 14 15 11 C 0.000000 12 C 1.387761 0.000000 13 H 2.140194 1.083234 0.000000 14 H 1.083577 2.142772 2.458822 0.000000 15 H 2.151856 3.393081 4.282101 2.478830 0.000000 16 H 3.389770 3.863103 4.946126 4.286932 2.479445 17 H 3.857822 3.386416 4.286058 4.941369 4.284614 18 H 4.079917 2.789157 2.264434 4.561787 6.057542 19 H 5.421105 4.060570 3.752454 6.075646 7.233935 20 Br 4.718748 3.496591 3.389133 5.416423 6.376686 21 H 4.552719 3.420062 3.796537 5.514469 5.832290 16 17 18 19 20 16 H 0.000000 17 H 2.467297 0.000000 18 H 6.052574 4.566402 0.000000 19 H 6.674509 4.647290 1.750574 0.000000 20 Br 5.819536 3.994971 3.169779 2.875765 0.000000 21 H 4.619594 2.294788 3.059361 2.515489 2.492932 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3252931 0.6008937 0.4919895 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 741.1727212262 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.26D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.005061 -0.013327 -0.019998 Rot= 0.999989 0.003909 0.000564 0.002409 Ang= 0.53 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83671262 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000648241 -0.001128316 0.000899787 2 6 0.000900248 0.001118576 -0.001703864 3 6 -0.000534204 0.000408540 0.001844296 4 6 0.000295811 -0.000545646 -0.001236606 5 1 0.000021380 -0.000024091 0.000043404 6 1 0.000009688 0.000013597 0.000027427 7 1 0.000040436 0.000034088 -0.000045602 8 6 0.000030954 0.000025007 0.000000895 9 6 0.000058297 -0.000060532 -0.000156144 10 6 -0.000020688 0.000023586 0.000028451 11 6 -0.000057085 -0.000065353 -0.000071082 12 6 0.000015461 0.000133991 0.000194531 13 1 0.000021004 -0.000043456 -0.000058858 14 1 0.000014697 0.000023312 0.000023300 15 1 -0.000000580 -0.000016189 0.000003813 16 1 -0.000013607 0.000027528 0.000069329 17 1 -0.000004804 0.000000760 0.000000843 18 1 -0.000059671 0.000081759 0.000054371 19 1 0.000015225 -0.000145709 0.000121256 20 35 -0.000001389 -0.000057118 -0.000012016 21 1 -0.000082930 0.000195667 -0.000027529 ------------------------------------------------------------------- Cartesian Forces: Max 0.001844296 RMS 0.000462223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001326450 RMS 0.000223021 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 49 out of 61 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= -5.36D-04 DEPred=-5.38D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 1.4283D+00 6.7011D-01 Trust test= 9.95D-01 RLast= 2.23D-01 DXMaxT set to 8.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00269 0.00304 0.01421 0.01656 0.02011 Eigenvalues --- 0.02058 0.02188 0.02247 0.02314 0.02580 Eigenvalues --- 0.02713 0.02858 0.03483 0.04174 0.05199 Eigenvalues --- 0.05358 0.05541 0.07600 0.09984 0.10978 Eigenvalues --- 0.11901 0.12430 0.12728 0.13830 0.14598 Eigenvalues --- 0.15228 0.15841 0.15926 0.16297 0.17413 Eigenvalues --- 0.20787 0.21345 0.21975 0.22080 0.22729 Eigenvalues --- 0.22915 0.27346 0.29728 0.31547 0.32882 Eigenvalues --- 0.33936 0.34522 0.34700 0.35030 0.35197 Eigenvalues --- 0.35297 0.35449 0.35577 0.35599 0.35652 Eigenvalues --- 0.35975 0.42493 0.42548 0.45053 0.47248 Eigenvalues --- 0.483421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.04825728D-06 EMin= 2.68629836D-03 Quartic linear search produced a step of 0.04105. Iteration 1 RMS(Cart)= 0.00278998 RMS(Int)= 0.00000647 Iteration 2 RMS(Cart)= 0.00000519 RMS(Int)= 0.00000502 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000502 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83449 -0.00006 0.00001 -0.00038 -0.00036 2.83413 R2 2.63814 -0.00004 -0.00001 -0.00005 -0.00006 2.63808 R3 2.64213 -0.00006 -0.00000 -0.00012 -0.00012 2.64201 R4 2.88245 0.00014 -0.00010 0.00024 0.00014 2.88259 R5 3.84722 -0.00005 -0.00024 0.00134 0.00110 3.84832 R6 2.05441 0.00001 0.00002 -0.00010 -0.00008 2.05433 R7 2.89790 -0.00003 -0.00004 0.00008 0.00004 2.89794 R8 2.06326 -0.00007 0.00004 -0.00042 -0.00038 2.06288 R9 2.06228 -0.00002 0.00002 0.00005 0.00007 2.06235 R10 2.06330 0.00004 -0.00001 0.00012 0.00011 2.06341 R11 2.06557 0.00001 -0.00000 0.00002 0.00001 2.06558 R12 2.06353 -0.00000 -0.00005 0.00004 -0.00001 2.06352 R13 2.62888 0.00004 -0.00001 0.00008 0.00007 2.62895 R14 2.04940 0.00000 -0.00000 0.00001 0.00001 2.04942 R15 2.62589 -0.00006 0.00001 -0.00014 -0.00013 2.62576 R16 2.04752 -0.00000 0.00000 -0.00001 -0.00001 2.04751 R17 2.63249 -0.00001 -0.00000 -0.00003 -0.00003 2.63245 R18 2.04736 0.00001 -0.00000 0.00002 0.00002 2.04738 R19 2.62249 0.00009 -0.00001 0.00022 0.00021 2.62270 R20 2.04766 -0.00001 0.00000 -0.00003 -0.00003 2.04763 R21 2.04702 -0.00000 0.00000 -0.00003 -0.00003 2.04698 A1 2.08457 0.00007 0.00001 0.00023 0.00024 2.08482 A2 2.12876 -0.00006 -0.00003 -0.00012 -0.00015 2.12861 A3 2.06970 -0.00001 0.00002 -0.00011 -0.00009 2.06961 A4 2.03166 -0.00003 0.00003 0.00035 0.00036 2.03202 A5 1.90186 0.00051 -0.00132 0.00008 -0.00124 1.90062 A6 1.92145 -0.00051 0.00138 -0.00014 0.00123 1.92268 A7 1.89330 0.00004 -0.00022 -0.00065 -0.00088 1.89241 A8 1.92453 0.00007 -0.00002 0.00166 0.00162 1.92615 A9 1.77279 -0.00006 0.00014 -0.00159 -0.00144 1.77136 A10 1.94912 -0.00010 0.00020 -0.00079 -0.00060 1.94852 A11 1.91968 0.00003 -0.00016 0.00069 0.00051 1.92020 A12 1.89546 0.00009 -0.00008 0.00012 0.00003 1.89549 A13 1.92725 -0.00046 0.00151 0.00017 0.00168 1.92893 A14 1.90911 0.00046 -0.00143 -0.00051 -0.00193 1.90718 A15 1.86080 -0.00001 -0.00007 0.00036 0.00030 1.86110 A16 1.92400 0.00005 -0.00006 0.00037 0.00031 1.92431 A17 1.93956 0.00000 0.00008 -0.00042 -0.00034 1.93922 A18 1.95118 -0.00008 -0.00002 -0.00013 -0.00016 1.95102 A19 1.88009 -0.00003 -0.00001 -0.00024 -0.00025 1.87984 A20 1.88305 0.00000 0.00006 -0.00012 -0.00006 1.88298 A21 1.88345 0.00005 -0.00004 0.00055 0.00050 1.88395 A22 2.11008 0.00002 -0.00002 0.00014 0.00012 2.11020 A23 2.08447 -0.00001 0.00001 -0.00000 0.00000 2.08447 A24 2.08864 -0.00001 0.00001 -0.00014 -0.00013 2.08851 A25 2.09413 0.00001 0.00000 0.00004 0.00004 2.09417 A26 2.09180 -0.00008 0.00003 -0.00061 -0.00058 2.09122 A27 2.09725 0.00007 -0.00003 0.00057 0.00054 2.09779 A28 2.08777 -0.00003 0.00001 -0.00018 -0.00016 2.08760 A29 2.09840 0.00001 -0.00001 0.00005 0.00004 2.09844 A30 2.09701 0.00002 -0.00001 0.00013 0.00012 2.09714 A31 2.09929 0.00002 -0.00002 0.00017 0.00015 2.09945 A32 2.09421 0.00002 -0.00001 0.00025 0.00024 2.09445 A33 2.08968 -0.00005 0.00002 -0.00042 -0.00040 2.08928 A34 2.10538 -0.00002 0.00000 -0.00007 -0.00006 2.10532 A35 2.09168 0.00008 -0.00004 0.00069 0.00065 2.09232 A36 2.08592 -0.00006 0.00004 -0.00062 -0.00058 2.08534 D1 2.25573 -0.00027 0.00097 0.00277 0.00374 2.25947 D2 -1.88047 0.00017 -0.00041 0.00222 0.00182 -1.87865 D3 0.04962 0.00010 -0.00020 0.00031 0.00010 0.04972 D4 -0.86686 -0.00027 0.00100 0.00272 0.00372 -0.86314 D5 1.28013 0.00017 -0.00038 0.00217 0.00180 1.28192 D6 -3.07297 0.00010 -0.00017 0.00027 0.00008 -3.07289 D7 -3.11598 0.00001 0.00003 -0.00006 -0.00003 -3.11601 D8 0.02665 0.00000 0.00002 -0.00014 -0.00011 0.02653 D9 0.00726 0.00000 0.00000 -0.00001 -0.00001 0.00725 D10 -3.13330 0.00000 -0.00000 -0.00009 -0.00009 -3.13339 D11 3.11778 -0.00000 -0.00005 0.00018 0.00013 3.11791 D12 -0.04593 0.00001 -0.00001 0.00055 0.00054 -0.04539 D13 -0.00497 -0.00000 -0.00003 0.00013 0.00011 -0.00486 D14 3.11451 0.00001 0.00002 0.00049 0.00051 3.11502 D15 -1.25663 0.00133 0.00000 0.00000 0.00000 -1.25663 D16 0.88955 0.00069 0.00194 0.00016 0.00210 0.89165 D17 2.91985 0.00075 0.00172 0.00104 0.00276 2.92261 D18 2.87512 0.00064 0.00193 0.00017 0.00210 2.87722 D19 -1.26188 0.00001 0.00387 0.00033 0.00420 -1.25768 D20 0.76841 0.00007 0.00365 0.00122 0.00487 0.77328 D21 0.94793 0.00066 0.00189 0.00156 0.00345 0.95138 D22 3.09412 0.00003 0.00383 0.00172 0.00555 3.09967 D23 -1.15877 0.00009 0.00361 0.00260 0.00622 -1.15255 D24 -3.13375 -0.00023 0.00106 0.00332 0.00438 -3.12937 D25 -1.05057 -0.00024 0.00106 0.00299 0.00406 -1.04652 D26 1.05501 -0.00022 0.00105 0.00331 0.00436 1.05937 D27 1.00756 0.00012 0.00009 0.00286 0.00295 1.01051 D28 3.09074 0.00012 0.00009 0.00253 0.00262 3.09336 D29 -1.08687 0.00014 0.00008 0.00285 0.00292 -1.08395 D30 -1.03503 0.00013 0.00011 0.00263 0.00275 -1.03228 D31 1.04815 0.00012 0.00011 0.00231 0.00243 1.05057 D32 -3.12946 0.00014 0.00010 0.00262 0.00273 -3.12673 D33 -0.00426 -0.00000 0.00002 -0.00012 -0.00011 -0.00437 D34 3.13949 -0.00000 0.00001 -0.00009 -0.00008 3.13941 D35 3.13630 -0.00000 0.00002 -0.00004 -0.00002 3.13627 D36 -0.00314 0.00000 0.00002 -0.00002 0.00000 -0.00314 D37 -0.00115 0.00000 -0.00001 0.00013 0.00012 -0.00102 D38 -3.13856 -0.00001 0.00000 -0.00028 -0.00028 -3.13884 D39 3.13828 0.00000 -0.00001 0.00010 0.00010 3.13838 D40 0.00087 -0.00001 0.00001 -0.00031 -0.00031 0.00056 D41 0.00341 0.00000 -0.00001 -0.00001 -0.00003 0.00339 D42 -3.13370 -0.00000 -0.00001 -0.00016 -0.00017 -3.13387 D43 3.14083 0.00001 -0.00003 0.00040 0.00038 3.14121 D44 0.00372 0.00000 -0.00002 0.00026 0.00023 0.00395 D45 -0.00031 -0.00000 0.00003 -0.00012 -0.00009 -0.00040 D46 -3.11986 -0.00001 -0.00001 -0.00050 -0.00051 -3.12037 D47 3.13681 0.00000 0.00003 0.00003 0.00006 3.13687 D48 0.01727 -0.00001 -0.00002 -0.00035 -0.00037 0.01690 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.013664 0.001800 NO RMS Displacement 0.002789 0.001200 NO Predicted change in Energy=-1.880146D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214833 0.375457 -0.282403 2 6 0 0.601175 1.141060 0.947988 3 6 0 1.993101 0.867322 1.508748 4 6 0 2.075267 -0.514467 2.168753 5 1 0 3.075891 -0.681601 2.572587 6 1 0 1.364862 -0.598859 2.995181 7 1 0 1.861981 -1.316102 1.458621 8 6 0 -1.001265 -0.309482 -0.311014 9 6 0 -1.376043 -1.053906 -1.424908 10 6 0 -0.537688 -1.118603 -2.531102 11 6 0 0.675409 -0.433967 -2.516353 12 6 0 1.048245 0.305713 -1.402772 13 1 0 1.985276 0.849061 -1.413003 14 1 0 1.330787 -0.474185 -3.378307 15 1 0 -0.826768 -1.695086 -3.401682 16 1 0 -2.323082 -1.580287 -1.427374 17 1 0 -1.661881 -0.258576 0.547558 18 1 0 2.739392 0.958319 0.717279 19 1 0 2.227399 1.634494 2.248745 20 35 0 0.443519 3.134210 0.561212 21 1 0 -0.150851 1.010513 1.722074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499756 0.000000 3 C 2.571457 1.525399 0.000000 4 C 3.203333 2.530609 1.533525 0.000000 5 H 4.177798 3.476440 2.168721 1.091909 0.000000 6 H 3.607550 2.793123 2.180333 1.093060 1.764384 7 H 2.933535 2.808562 2.187932 1.091969 1.765529 8 C 1.396014 2.501393 3.696299 3.956805 5.007677 9 C 2.424724 3.789182 4.862982 5.011680 5.994856 10 C 2.802704 4.301993 5.164221 5.411206 6.268697 11 C 2.420295 3.806294 4.430700 4.890429 5.632135 12 C 1.398093 2.534511 3.112090 3.805688 4.570516 13 H 2.153376 2.752322 2.921819 3.833574 4.406507 14 H 3.398803 4.675272 5.110930 5.596940 6.204962 15 H 3.886127 5.385385 6.215298 6.391041 7.207621 16 H 3.402485 4.647511 5.765505 5.780447 6.779103 17 H 2.147764 2.690864 3.943403 4.081669 5.169737 18 H 2.777138 2.158377 1.091629 2.171851 2.498947 19 H 3.470203 2.140106 1.091350 2.155824 2.487792 20 Br 2.893908 2.036443 2.904791 4.308090 5.053259 21 H 2.134233 1.087105 2.159292 2.735084 3.741455 6 7 8 9 10 6 H 0.000000 7 H 1.767083 0.000000 8 C 4.075932 3.513270 0.000000 9 C 5.220806 4.343764 1.391182 0.000000 10 C 5.867677 4.659968 2.407981 1.389493 0.000000 11 C 5.556936 4.241053 2.773130 2.405002 1.393035 12 C 4.501165 3.388218 2.402268 2.779610 2.411843 13 H 4.681183 3.598522 3.387629 3.862628 3.389276 14 H 6.374798 4.938305 3.856667 3.388034 2.150401 15 H 6.850169 5.567364 3.391546 2.149523 1.083425 16 H 5.841501 5.090532 2.146721 1.083497 2.149186 17 H 3.907406 3.790250 1.084504 2.145897 3.388451 18 H 3.082689 2.548024 4.081326 5.057156 5.060122 19 H 2.507788 3.076336 4.555840 5.805861 6.170267 20 Br 4.550702 4.756328 3.834996 4.979538 5.348980 21 H 2.551130 3.087724 2.568859 3.958083 4.772031 11 12 13 14 15 11 C 0.000000 12 C 1.387874 0.000000 13 H 2.139928 1.083217 0.000000 14 H 1.083560 2.142617 2.457998 0.000000 15 H 2.151922 3.393305 4.281953 2.479151 0.000000 16 H 3.389819 3.863088 4.946099 4.287231 2.479924 17 H 3.857620 3.386294 4.286305 4.941149 4.284562 18 H 4.081037 2.789353 2.262462 4.561805 6.060025 19 H 5.421565 4.060744 3.752857 6.075702 7.234734 20 Br 4.717739 3.496186 3.390641 5.415493 6.374972 21 H 4.553404 3.420415 3.797080 5.514840 5.833525 16 17 18 19 20 16 H 0.000000 17 H 2.466671 0.000000 18 H 6.055800 4.569556 0.000000 19 H 6.674995 4.648038 1.750639 0.000000 20 Br 5.816790 3.992981 3.167001 2.877351 0.000000 21 H 4.620591 2.296364 3.060367 2.514520 2.492181 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3248925 0.6012184 0.4921637 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 741.2188365750 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.26D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.000764 -0.001125 -0.000232 Rot= 1.000000 0.000033 -0.000040 -0.000095 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) = -2923.83671457 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000638606 -0.001215756 0.000946198 2 6 0.001048626 0.001492630 -0.001873505 3 6 -0.000840902 0.000371572 0.002289360 4 6 0.000414164 -0.000628014 -0.001357516 5 1 0.000006433 -0.000000958 0.000006362 6 1 0.000005871 -0.000008107 -0.000001501 7 1 0.000003277 -0.000000902 0.000002276 8 6 0.000001581 0.000000107 0.000002235 9 6 0.000009641 -0.000007743 -0.000029339 10 6 0.000002179 -0.000000302 0.000002761 11 6 -0.000007670 -0.000008938 -0.000006354 12 6 0.000008385 0.000019643 0.000027807 13 1 0.000000107 -0.000009839 -0.000014119 14 1 0.000000686 0.000002691 -0.000001717 15 1 0.000001710 0.000000292 0.000001000 16 1 -0.000004135 0.000004685 0.000013797 17 1 0.000002157 0.000003297 0.000001619 18 1 -0.000002584 -0.000003481 -0.000003821 19 1 -0.000000629 -0.000024257 -0.000008446 20 35 -0.000003031 0.000000478 0.000007614 21 1 -0.000007260 0.000012902 -0.000004711 ------------------------------------------------------------------- Cartesian Forces: Max 0.002289360 RMS 0.000536273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001472278 RMS 0.000242806 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 49 out of 61 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= -1.95D-06 DEPred=-1.88D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 1.4283D+00 5.1489D-02 Trust test= 1.04D+00 RLast= 1.72D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00263 0.00303 0.01444 0.01659 0.02011 Eigenvalues --- 0.02057 0.02187 0.02246 0.02314 0.02580 Eigenvalues --- 0.02713 0.02858 0.03468 0.04167 0.05194 Eigenvalues --- 0.05357 0.05540 0.07586 0.09980 0.10919 Eigenvalues --- 0.11885 0.12418 0.12708 0.13734 0.14631 Eigenvalues --- 0.15253 0.15820 0.15905 0.16255 0.17361 Eigenvalues --- 0.20787 0.21341 0.22005 0.22074 0.22732 Eigenvalues --- 0.22894 0.27400 0.29687 0.31546 0.32887 Eigenvalues --- 0.33939 0.34526 0.34693 0.35027 0.35183 Eigenvalues --- 0.35301 0.35450 0.35578 0.35603 0.35652 Eigenvalues --- 0.35980 0.42483 0.42556 0.44994 0.47253 Eigenvalues --- 0.483321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.07069260D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08689 -0.08689 Iteration 1 RMS(Cart)= 0.00045470 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83413 0.00000 -0.00003 0.00002 -0.00001 2.83412 R2 2.63808 -0.00001 -0.00001 -0.00000 -0.00001 2.63808 R3 2.64201 0.00000 -0.00001 0.00001 -0.00000 2.64201 R4 2.88259 0.00002 0.00001 -0.00000 0.00001 2.88260 R5 3.84832 -0.00000 0.00010 0.00000 0.00010 3.84842 R6 2.05433 -0.00000 -0.00001 0.00000 -0.00000 2.05433 R7 2.89794 0.00002 0.00000 0.00006 0.00007 2.89801 R8 2.06288 0.00000 -0.00003 0.00002 -0.00001 2.06287 R9 2.06235 -0.00002 0.00001 -0.00007 -0.00006 2.06229 R10 2.06341 0.00001 0.00001 0.00002 0.00003 2.06343 R11 2.06558 -0.00000 0.00000 -0.00001 -0.00001 2.06557 R12 2.06352 -0.00000 -0.00000 -0.00000 -0.00000 2.06352 R13 2.62895 0.00001 0.00001 0.00000 0.00001 2.62896 R14 2.04942 0.00000 0.00000 -0.00000 0.00000 2.04942 R15 2.62576 -0.00001 -0.00001 -0.00000 -0.00001 2.62575 R16 2.04751 0.00000 -0.00000 0.00000 0.00000 2.04752 R17 2.63245 -0.00000 -0.00000 -0.00001 -0.00001 2.63244 R18 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R19 2.62270 0.00001 0.00002 0.00002 0.00004 2.62274 R20 2.04763 0.00000 -0.00000 0.00001 0.00000 2.04764 R21 2.04698 -0.00000 -0.00000 -0.00001 -0.00001 2.04697 A1 2.08482 0.00000 0.00002 -0.00002 -0.00000 2.08481 A2 2.12861 0.00000 -0.00001 0.00003 0.00002 2.12863 A3 2.06961 -0.00000 -0.00001 -0.00001 -0.00001 2.06959 A4 2.03202 -0.00000 0.00003 0.00005 0.00008 2.03210 A5 1.90062 0.00056 -0.00011 0.00011 0.00000 1.90062 A6 1.92268 -0.00054 0.00011 -0.00009 0.00002 1.92270 A7 1.89241 0.00005 -0.00008 0.00001 -0.00006 1.89235 A8 1.92615 -0.00003 0.00014 -0.00003 0.00011 1.92626 A9 1.77136 -0.00001 -0.00012 -0.00006 -0.00018 1.77117 A10 1.94852 0.00001 -0.00005 0.00009 0.00003 1.94855 A11 1.92020 0.00002 0.00004 -0.00005 -0.00001 1.92019 A12 1.89549 -0.00001 0.00000 0.00005 0.00006 1.89555 A13 1.92893 -0.00059 0.00015 -0.00016 -0.00002 1.92891 A14 1.90718 0.00058 -0.00017 0.00007 -0.00010 1.90708 A15 1.86110 -0.00000 0.00003 0.00001 0.00004 1.86114 A16 1.92431 -0.00000 0.00003 -0.00006 -0.00003 1.92428 A17 1.93922 0.00001 -0.00003 0.00010 0.00007 1.93929 A18 1.95102 0.00000 -0.00001 0.00004 0.00003 1.95105 A19 1.87984 -0.00001 -0.00002 -0.00003 -0.00005 1.87979 A20 1.88298 -0.00000 -0.00001 -0.00001 -0.00002 1.88297 A21 1.88395 -0.00001 0.00004 -0.00005 -0.00000 1.88395 A22 2.11020 0.00000 0.00001 0.00001 0.00002 2.11023 A23 2.08447 -0.00001 0.00000 -0.00004 -0.00004 2.08443 A24 2.08851 0.00000 -0.00001 0.00003 0.00002 2.08853 A25 2.09417 0.00000 0.00000 -0.00000 0.00000 2.09418 A26 2.09122 -0.00002 -0.00005 -0.00006 -0.00011 2.09111 A27 2.09779 0.00001 0.00005 0.00006 0.00011 2.09790 A28 2.08760 -0.00000 -0.00001 -0.00001 -0.00002 2.08758 A29 2.09844 0.00000 0.00000 0.00002 0.00002 2.09847 A30 2.09714 0.00000 0.00001 -0.00001 -0.00000 2.09713 A31 2.09945 0.00000 0.00001 0.00001 0.00003 2.09947 A32 2.09445 -0.00000 0.00002 -0.00003 -0.00001 2.09444 A33 2.08928 -0.00000 -0.00003 0.00001 -0.00002 2.08926 A34 2.10532 -0.00000 -0.00001 -0.00001 -0.00002 2.10530 A35 2.09232 0.00002 0.00006 0.00008 0.00014 2.09246 A36 2.08534 -0.00002 -0.00005 -0.00007 -0.00012 2.08522 D1 2.25947 -0.00035 0.00033 0.00028 0.00060 2.26007 D2 -1.87865 0.00017 0.00016 0.00042 0.00058 -1.87807 D3 0.04972 0.00018 0.00001 0.00036 0.00037 0.05009 D4 -0.86314 -0.00035 0.00032 0.00027 0.00059 -0.86256 D5 1.28192 0.00017 0.00016 0.00041 0.00056 1.28248 D6 -3.07289 0.00018 0.00001 0.00035 0.00036 -3.07253 D7 -3.11601 0.00000 -0.00000 -0.00000 -0.00001 -3.11601 D8 0.02653 0.00000 -0.00001 0.00002 0.00001 0.02654 D9 0.00725 0.00000 -0.00000 0.00001 0.00001 0.00726 D10 -3.13339 0.00000 -0.00001 0.00003 0.00002 -3.13337 D11 3.11791 -0.00000 0.00001 -0.00001 0.00001 3.11792 D12 -0.04539 0.00000 0.00005 0.00002 0.00007 -0.04533 D13 -0.00486 -0.00000 0.00001 -0.00002 -0.00001 -0.00487 D14 3.11502 0.00000 0.00004 0.00001 0.00005 3.11507 D15 -1.25663 0.00147 0.00000 0.00000 -0.00000 -1.25663 D16 0.89165 0.00074 0.00018 -0.00018 -0.00000 0.89165 D17 2.92261 0.00075 0.00024 -0.00017 0.00007 2.92268 D18 2.87722 0.00069 0.00018 -0.00019 -0.00001 2.87721 D19 -1.25768 -0.00004 0.00037 -0.00037 -0.00001 -1.25769 D20 0.77328 -0.00004 0.00042 -0.00036 0.00006 0.77335 D21 0.95138 0.00069 0.00030 -0.00011 0.00019 0.95157 D22 3.09967 -0.00004 0.00048 -0.00030 0.00019 3.09986 D23 -1.15255 -0.00003 0.00054 -0.00028 0.00026 -1.15230 D24 -3.12937 -0.00025 0.00038 0.00010 0.00048 -3.12888 D25 -1.04652 -0.00025 0.00035 0.00009 0.00044 -1.04607 D26 1.05937 -0.00025 0.00038 0.00013 0.00050 1.05987 D27 1.01051 0.00013 0.00026 0.00022 0.00048 1.01098 D28 3.09336 0.00013 0.00023 0.00021 0.00044 3.09380 D29 -1.08395 0.00013 0.00025 0.00025 0.00050 -1.08345 D30 -1.03228 0.00012 0.00024 0.00026 0.00050 -1.03177 D31 1.05057 0.00012 0.00021 0.00025 0.00047 1.05104 D32 -3.12673 0.00013 0.00024 0.00029 0.00053 -3.12620 D33 -0.00437 0.00000 -0.00001 0.00002 0.00001 -0.00436 D34 3.13941 0.00000 -0.00001 0.00002 0.00001 3.13942 D35 3.13627 -0.00000 -0.00000 -0.00000 -0.00001 3.13627 D36 -0.00314 -0.00000 0.00000 -0.00001 -0.00001 -0.00315 D37 -0.00102 -0.00000 0.00001 -0.00004 -0.00003 -0.00105 D38 -3.13884 -0.00000 -0.00002 0.00000 -0.00002 -3.13886 D39 3.13838 -0.00000 0.00001 -0.00003 -0.00002 3.13835 D40 0.00056 -0.00000 -0.00003 0.00001 -0.00002 0.00054 D41 0.00339 0.00000 -0.00000 0.00003 0.00003 0.00341 D42 -3.13387 0.00000 -0.00001 0.00006 0.00004 -3.13383 D43 3.14121 0.00000 0.00003 -0.00001 0.00002 3.14123 D44 0.00395 0.00000 0.00002 0.00002 0.00004 0.00399 D45 -0.00040 -0.00000 -0.00001 -0.00000 -0.00001 -0.00041 D46 -3.12037 -0.00000 -0.00004 -0.00003 -0.00007 -3.12044 D47 3.13687 -0.00000 0.00000 -0.00003 -0.00003 3.13684 D48 0.01690 -0.00000 -0.00003 -0.00006 -0.00009 0.01681 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002099 0.001800 NO RMS Displacement 0.000455 0.001200 YES Predicted change in Energy=-1.566843D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214743 0.375355 -0.282355 2 6 0 0.601044 1.140886 0.948087 3 6 0 1.993073 0.867460 1.508757 4 6 0 2.075686 -0.514395 2.168654 5 1 0 3.076265 -0.681046 2.572836 6 1 0 1.365071 -0.599290 2.994840 7 1 0 1.863092 -1.316075 1.458370 8 6 0 -1.001535 -0.309247 -0.311191 9 6 0 -1.376323 -1.053605 -1.425131 10 6 0 -0.537785 -1.118591 -2.531162 11 6 0 0.675483 -0.434278 -2.516199 12 6 0 1.048341 0.305349 -1.402566 13 1 0 1.985571 0.848339 -1.412756 14 1 0 1.331003 -0.474680 -3.378039 15 1 0 -0.826842 -1.695031 -3.401776 16 1 0 -2.323539 -1.579671 -1.427642 17 1 0 -1.662285 -0.258098 0.547263 18 1 0 2.739294 0.958727 0.717259 19 1 0 2.227223 1.634533 2.248856 20 35 0 0.442957 3.134104 0.561554 21 1 0 -0.150977 1.010281 1.722166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499751 0.000000 3 C 2.571519 1.525404 0.000000 4 C 3.203468 2.530673 1.533561 0.000000 5 H 4.178086 3.476488 2.168741 1.091923 0.000000 6 H 3.607380 2.793054 2.180409 1.093053 1.764358 7 H 2.933959 2.808881 2.187981 1.091967 1.765527 8 C 1.396010 2.501385 3.696556 3.957398 5.008423 9 C 2.424739 3.789187 4.863232 5.012226 5.995672 10 C 2.802732 4.302016 5.164357 5.411428 6.269258 11 C 2.420299 3.806305 4.430670 4.890279 5.632310 12 C 1.398092 2.534515 3.111959 3.805394 4.570478 13 H 2.153452 2.752467 2.921585 3.832970 4.406083 14 H 3.398802 4.675281 5.110817 5.596599 6.204952 15 H 3.886153 5.385406 6.215434 6.391264 7.208218 16 H 3.402452 4.647441 5.765763 5.781119 6.780061 17 H 2.147734 2.690813 3.943728 4.082526 5.170656 18 H 2.777213 2.158374 1.091625 2.171868 2.499113 19 H 3.470250 2.140128 1.091318 2.155756 2.487517 20 Br 2.893952 2.036496 2.904777 4.308145 5.053210 21 H 2.134241 1.087102 2.159373 2.735326 3.741566 6 7 8 9 10 6 H 0.000000 7 H 1.767073 0.000000 8 C 4.076124 3.514418 0.000000 9 C 5.220900 4.344799 1.391186 0.000000 10 C 5.867472 4.660426 2.407981 1.389486 0.000000 11 C 5.556466 4.240893 2.773100 2.404975 1.393028 12 C 4.500652 3.387889 2.402253 2.779616 2.411873 13 H 4.680550 3.597646 3.387662 3.862626 3.389244 14 H 6.374188 4.937804 3.856638 3.388011 2.150393 15 H 6.849951 5.567798 3.391553 2.149530 1.083423 16 H 5.841689 5.091800 2.146657 1.083498 2.149248 17 H 3.907932 3.791796 1.084504 2.145914 3.388458 18 H 3.082739 2.547882 4.081577 5.057433 5.060310 19 H 2.507940 3.076288 4.555985 5.806016 6.170376 20 Br 4.550758 4.756591 3.834698 4.979318 5.349034 21 H 2.551238 3.088364 2.568880 3.958104 4.772056 11 12 13 14 15 11 C 0.000000 12 C 1.387894 0.000000 13 H 2.139866 1.083209 0.000000 14 H 1.083562 2.142623 2.457881 0.000000 15 H 2.151912 3.393328 4.281893 2.479136 0.000000 16 H 3.389840 3.863095 4.946098 4.287275 2.480044 17 H 3.857589 3.386266 4.286342 4.941121 4.284583 18 H 4.081058 2.789245 2.262134 4.561733 6.060216 19 H 5.421589 4.060711 3.752852 6.075684 7.234843 20 Br 4.718048 3.496586 3.391500 5.415934 6.375023 21 H 4.553408 3.420416 3.797209 5.514840 5.833549 16 17 18 19 20 16 H 0.000000 17 H 2.466589 0.000000 18 H 6.056100 4.569843 0.000000 19 H 6.675117 4.648198 1.750634 0.000000 20 Br 5.816363 3.992403 3.166966 2.877378 0.000000 21 H 4.620516 2.296353 3.060418 2.514543 2.492068 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3248318 0.6012079 0.4921505 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 741.2104288977 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.26D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.000183 -0.000182 0.000099 Rot= 1.000000 -0.000034 -0.000008 -0.000053 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) = -2923.83671459 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000623227 -0.001211257 0.000948018 2 6 0.001048680 0.001510271 -0.001870031 3 6 -0.000855587 0.000333451 0.002292078 4 6 0.000427205 -0.000625337 -0.001365359 5 1 0.000001196 0.000000593 0.000000350 6 1 0.000000420 -0.000001897 -0.000000596 7 1 -0.000000051 -0.000000423 0.000000796 8 6 0.000001232 0.000000424 0.000001184 9 6 0.000000990 -0.000002213 -0.000005951 10 6 0.000000798 0.000000414 0.000000351 11 6 -0.000001790 -0.000001356 -0.000000364 12 6 0.000001988 0.000002939 0.000004410 13 1 -0.000000051 -0.000001628 -0.000002841 14 1 0.000000756 0.000001046 -0.000000120 15 1 0.000000036 -0.000000236 0.000000462 16 1 -0.000000514 0.000000406 0.000002508 17 1 0.000000028 0.000000229 -0.000000155 18 1 0.000000224 -0.000001872 -0.000001794 19 1 -0.000001716 -0.000003414 -0.000002468 20 35 -0.000000639 0.000000455 0.000000332 21 1 0.000000020 -0.000000594 -0.000000810 ------------------------------------------------------------------- Cartesian Forces: Max 0.002292078 RMS 0.000536992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001474697 RMS 0.000243130 Search for a local minimum. Step number 4 out of a maximum of 115 on scan point 49 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.77D-08 DEPred=-1.57D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 2.02D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00257 0.00300 0.01451 0.01656 0.02011 Eigenvalues --- 0.02056 0.02185 0.02244 0.02314 0.02580 Eigenvalues --- 0.02714 0.02858 0.03470 0.04158 0.05215 Eigenvalues --- 0.05353 0.05550 0.07581 0.09969 0.10889 Eigenvalues --- 0.11891 0.12333 0.12650 0.13384 0.14640 Eigenvalues --- 0.14847 0.15754 0.15866 0.16203 0.17476 Eigenvalues --- 0.20785 0.21328 0.22011 0.22147 0.22731 Eigenvalues --- 0.22853 0.27444 0.29408 0.31539 0.32894 Eigenvalues --- 0.33943 0.34479 0.34589 0.34836 0.35142 Eigenvalues --- 0.35298 0.35430 0.35574 0.35587 0.35652 Eigenvalues --- 0.35930 0.42489 0.42560 0.44843 0.47236 Eigenvalues --- 0.483281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.85660600D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.18255 -0.19067 0.00812 Iteration 1 RMS(Cart)= 0.00007189 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83412 0.00000 0.00000 -0.00000 -0.00000 2.83412 R2 2.63808 -0.00000 -0.00000 -0.00000 -0.00000 2.63807 R3 2.64201 0.00000 0.00000 -0.00000 0.00000 2.64201 R4 2.88260 0.00000 0.00000 0.00000 0.00001 2.88260 R5 3.84842 0.00000 0.00001 -0.00000 0.00001 3.84843 R6 2.05433 -0.00000 -0.00000 -0.00000 -0.00000 2.05432 R7 2.89801 0.00000 0.00001 -0.00001 0.00000 2.89801 R8 2.06287 0.00000 0.00000 0.00000 0.00000 2.06288 R9 2.06229 -0.00000 -0.00001 -0.00000 -0.00002 2.06228 R10 2.06343 0.00000 0.00000 0.00000 0.00000 2.06344 R11 2.06557 -0.00000 -0.00000 0.00000 -0.00000 2.06557 R12 2.06352 -0.00000 -0.00000 0.00000 -0.00000 2.06352 R13 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R14 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R15 2.62575 -0.00000 -0.00000 -0.00000 -0.00000 2.62575 R16 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 R17 2.63244 -0.00000 -0.00000 -0.00000 -0.00000 2.63244 R18 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R19 2.62274 0.00000 0.00000 0.00000 0.00001 2.62274 R20 2.04764 0.00000 0.00000 0.00000 0.00000 2.04764 R21 2.04697 -0.00000 -0.00000 -0.00000 -0.00000 2.04697 A1 2.08481 0.00000 -0.00000 0.00000 0.00000 2.08481 A2 2.12863 0.00000 0.00000 -0.00000 0.00000 2.12863 A3 2.06959 -0.00000 -0.00000 -0.00000 -0.00000 2.06959 A4 2.03210 -0.00000 0.00001 -0.00000 0.00001 2.03211 A5 1.90062 0.00056 0.00001 -0.00001 0.00000 1.90062 A6 1.92270 -0.00053 -0.00001 -0.00000 -0.00001 1.92269 A7 1.89235 0.00005 -0.00000 0.00000 -0.00000 1.89235 A8 1.92626 -0.00004 0.00001 -0.00000 0.00000 1.92626 A9 1.77117 -0.00000 -0.00002 0.00002 -0.00001 1.77117 A10 1.94855 0.00000 0.00001 0.00001 0.00002 1.94858 A11 1.92019 0.00002 -0.00001 -0.00000 -0.00001 1.92018 A12 1.89555 -0.00002 0.00001 -0.00001 -0.00000 1.89554 A13 1.92891 -0.00059 -0.00002 -0.00001 -0.00002 1.92889 A14 1.90708 0.00059 -0.00000 -0.00000 -0.00001 1.90707 A15 1.86114 -0.00000 0.00000 0.00001 0.00002 1.86116 A16 1.92428 -0.00000 -0.00001 -0.00001 -0.00001 1.92426 A17 1.93929 0.00000 0.00002 0.00001 0.00002 1.93931 A18 1.95105 0.00000 0.00001 0.00000 0.00001 1.95105 A19 1.87979 -0.00000 -0.00001 0.00000 -0.00000 1.87978 A20 1.88297 0.00000 -0.00000 0.00000 -0.00000 1.88297 A21 1.88395 -0.00000 -0.00000 -0.00001 -0.00001 1.88394 A22 2.11023 0.00000 0.00000 0.00000 0.00001 2.11023 A23 2.08443 -0.00000 -0.00001 0.00000 -0.00000 2.08442 A24 2.08853 -0.00000 0.00000 -0.00001 -0.00000 2.08853 A25 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A26 2.09111 -0.00000 -0.00002 -0.00001 -0.00002 2.09109 A27 2.09790 0.00000 0.00002 0.00001 0.00002 2.09792 A28 2.08758 -0.00000 -0.00000 -0.00000 -0.00000 2.08758 A29 2.09847 -0.00000 0.00000 -0.00000 0.00000 2.09847 A30 2.09713 0.00000 -0.00000 0.00001 0.00000 2.09714 A31 2.09947 0.00000 0.00000 0.00000 0.00001 2.09948 A32 2.09444 0.00000 -0.00000 0.00001 0.00000 2.09445 A33 2.08926 -0.00000 -0.00000 -0.00001 -0.00001 2.08925 A34 2.10530 -0.00000 -0.00000 -0.00000 -0.00000 2.10530 A35 2.09246 0.00000 0.00002 0.00001 0.00003 2.09249 A36 2.08522 -0.00000 -0.00002 -0.00001 -0.00003 2.08520 D1 2.26007 -0.00035 0.00008 0.00001 0.00009 2.26016 D2 -1.87807 0.00017 0.00009 -0.00000 0.00009 -1.87798 D3 0.05009 0.00018 0.00007 0.00001 0.00008 0.05017 D4 -0.86256 -0.00035 0.00008 0.00001 0.00009 -0.86247 D5 1.28248 0.00017 0.00009 0.00001 0.00009 1.28258 D6 -3.07253 0.00018 0.00006 0.00002 0.00008 -3.07245 D7 -3.11601 0.00000 -0.00000 0.00001 0.00001 -3.11601 D8 0.02654 0.00000 0.00000 0.00001 0.00001 0.02656 D9 0.00726 0.00000 0.00000 -0.00000 0.00000 0.00726 D10 -3.13337 0.00000 0.00000 0.00000 0.00001 -3.13336 D11 3.11792 -0.00000 0.00000 -0.00000 -0.00000 3.11792 D12 -0.04533 -0.00000 0.00001 -0.00000 0.00000 -0.04532 D13 -0.00487 0.00000 -0.00000 0.00000 0.00000 -0.00487 D14 3.11507 0.00000 0.00001 0.00000 0.00001 3.11508 D15 -1.25663 0.00147 -0.00000 0.00000 -0.00000 -1.25663 D16 0.89165 0.00074 -0.00002 -0.00000 -0.00002 0.89163 D17 2.92268 0.00075 -0.00001 0.00000 -0.00001 2.92267 D18 2.87721 0.00069 -0.00002 0.00001 -0.00000 2.87721 D19 -1.25769 -0.00004 -0.00004 0.00001 -0.00003 -1.25771 D20 0.77335 -0.00003 -0.00003 0.00002 -0.00001 0.77333 D21 0.95157 0.00069 0.00001 -0.00000 0.00000 0.95157 D22 3.09986 -0.00004 -0.00001 -0.00001 -0.00002 3.09984 D23 -1.15230 -0.00004 -0.00000 -0.00000 -0.00001 -1.15230 D24 -3.12888 -0.00025 0.00005 -0.00001 0.00005 -3.12884 D25 -1.04607 -0.00025 0.00005 -0.00000 0.00005 -1.04603 D26 1.05987 -0.00025 0.00006 -0.00000 0.00005 1.05992 D27 1.01098 0.00013 0.00006 -0.00001 0.00006 1.01104 D28 3.09380 0.00013 0.00006 0.00000 0.00006 3.09386 D29 -1.08345 0.00013 0.00007 -0.00000 0.00007 -1.08338 D30 -1.03177 0.00012 0.00007 -0.00001 0.00006 -1.03172 D31 1.05104 0.00012 0.00007 -0.00001 0.00006 1.05110 D32 -3.12620 0.00012 0.00007 -0.00001 0.00006 -3.12614 D33 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D34 3.13942 -0.00000 0.00000 -0.00001 -0.00000 3.13941 D35 3.13627 -0.00000 -0.00000 -0.00001 -0.00001 3.13626 D36 -0.00315 -0.00000 -0.00000 -0.00001 -0.00001 -0.00316 D37 -0.00105 -0.00000 -0.00001 0.00000 -0.00000 -0.00105 D38 -3.13886 -0.00000 -0.00000 -0.00000 -0.00001 -3.13887 D39 3.13835 -0.00000 -0.00001 0.00001 0.00000 3.13835 D40 0.00054 -0.00000 -0.00000 -0.00000 -0.00000 0.00054 D41 0.00341 0.00000 0.00001 0.00000 0.00001 0.00342 D42 -3.13383 0.00000 0.00001 -0.00000 0.00001 -3.13382 D43 3.14123 0.00000 0.00000 0.00001 0.00001 3.14124 D44 0.00399 0.00000 0.00000 0.00001 0.00001 0.00400 D45 -0.00041 -0.00000 -0.00000 -0.00001 -0.00001 -0.00041 D46 -3.12044 -0.00000 -0.00001 -0.00000 -0.00001 -3.12045 D47 3.13684 -0.00000 -0.00001 -0.00000 -0.00001 3.13684 D48 0.01681 -0.00000 -0.00001 -0.00000 -0.00001 0.01680 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000295 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-6.075852D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4998 -DE/DX = 0.0 ! ! R2 R(1,8) 1.396 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3981 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5254 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0365 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0871 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5336 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0916 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0913 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0931 -DE/DX = 0.0 ! ! R12 R(4,7) 1.092 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3912 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3895 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.393 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3879 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0832 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.4511 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.9613 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.579 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.4306 -DE/DX = 0.0 ! ! A5 A(1,2,20) 108.8975 -DE/DX = 0.0006 ! ! A6 A(1,2,21) 110.1626 -DE/DX = -0.0005 ! ! A7 A(3,2,20) 108.4237 -DE/DX = 0.0001 ! ! A8 A(3,2,21) 110.3666 -DE/DX = 0.0 ! ! A9 A(20,2,21) 101.4808 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.6439 -DE/DX = 0.0 ! ! A11 A(2,3,18) 110.0189 -DE/DX = 0.0 ! ! A12 A(2,3,19) 108.6067 -DE/DX = 0.0 ! ! A13 A(4,3,18) 110.5184 -DE/DX = -0.0006 ! ! A14 A(4,3,19) 109.2674 -DE/DX = 0.0006 ! ! A15 A(18,3,19) 106.6355 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.253 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.113 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.7867 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.7039 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.8861 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.9425 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.907 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.429 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.664 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.9874 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.8118 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.2006 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.6096 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2332 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1569 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.2909 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0027 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.7059 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6248 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.8892 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.4745 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 129.4927 -DE/DX = -0.0004 ! ! D2 D(8,1,2,20) -107.6056 -DE/DX = 0.0002 ! ! D3 D(8,1,2,21) 2.8702 -DE/DX = 0.0002 ! ! D4 D(12,1,2,3) -49.4208 -DE/DX = -0.0004 ! ! D5 D(12,1,2,20) 73.481 -DE/DX = 0.0002 ! ! D6 D(12,1,2,21) -176.0433 -DE/DX = 0.0002 ! ! D7 D(2,1,8,9) -178.5344 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.5209 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.4159 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.5288 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 178.6436 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -2.597 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.279 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 178.4804 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -71.9999 -DE/DX = 0.0015 ! ! D16 D(1,2,3,18) 51.0879 -DE/DX = 0.0007 ! ! D17 D(1,2,3,19) 167.4574 -DE/DX = 0.0007 ! ! D18 D(20,2,3,4) 164.8522 -DE/DX = 0.0007 ! ! D19 D(20,2,3,18) -72.0601 -DE/DX = 0.0 ! ! D20 D(20,2,3,19) 44.3094 -DE/DX = 0.0 ! ! D21 D(21,2,3,4) 54.5211 -DE/DX = 0.0007 ! ! D22 D(21,2,3,18) 177.6088 -DE/DX = 0.0 ! ! D23 D(21,2,3,19) -66.0217 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -179.2719 -DE/DX = -0.0003 ! ! D25 D(2,3,4,6) -59.9355 -DE/DX = -0.0003 ! ! D26 D(2,3,4,7) 60.7261 -DE/DX = -0.0003 ! ! D27 D(18,3,4,5) 57.9251 -DE/DX = 0.0001 ! ! D28 D(18,3,4,6) 177.2614 -DE/DX = 0.0001 ! ! D29 D(18,3,4,7) -62.0769 -DE/DX = 0.0001 ! ! D30 D(19,3,4,5) -59.1163 -DE/DX = 0.0001 ! ! D31 D(19,3,4,6) 60.2201 -DE/DX = 0.0001 ! ! D32 D(19,3,4,7) -179.1182 -DE/DX = 0.0001 ! ! D33 D(1,8,9,10) -0.2496 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.8752 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.6949 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.1802 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.0602 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.8436 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.8144 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) 0.0311 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.1955 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.555 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.979 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.2286 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) -0.0234 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.7879 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.7278 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.9633 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01773200 RMS(Int)= 0.00823745 Iteration 2 RMS(Cart)= 0.00019825 RMS(Int)= 0.00823646 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00823646 Iteration 1 RMS(Cart)= 0.01153086 RMS(Int)= 0.00535036 Iteration 2 RMS(Cart)= 0.00749852 RMS(Int)= 0.00592691 Iteration 3 RMS(Cart)= 0.00487402 RMS(Int)= 0.00680718 Iteration 4 RMS(Cart)= 0.00316731 RMS(Int)= 0.00752128 Iteration 5 RMS(Cart)= 0.00205796 RMS(Int)= 0.00802884 Iteration 6 RMS(Cart)= 0.00133706 RMS(Int)= 0.00837348 Iteration 7 RMS(Cart)= 0.00086865 RMS(Int)= 0.00860287 Iteration 8 RMS(Cart)= 0.00056432 RMS(Int)= 0.00875401 Iteration 9 RMS(Cart)= 0.00036661 RMS(Int)= 0.00885305 Iteration 10 RMS(Cart)= 0.00023816 RMS(Int)= 0.00891773 Iteration 11 RMS(Cart)= 0.00015472 RMS(Int)= 0.00895990 Iteration 12 RMS(Cart)= 0.00010051 RMS(Int)= 0.00898735 Iteration 13 RMS(Cart)= 0.00006529 RMS(Int)= 0.00900520 Iteration 14 RMS(Cart)= 0.00004242 RMS(Int)= 0.00901681 Iteration 15 RMS(Cart)= 0.00002755 RMS(Int)= 0.00902436 Iteration 16 RMS(Cart)= 0.00001790 RMS(Int)= 0.00902926 Iteration 17 RMS(Cart)= 0.00001163 RMS(Int)= 0.00903245 Iteration 18 RMS(Cart)= 0.00000755 RMS(Int)= 0.00903452 Iteration 19 RMS(Cart)= 0.00000491 RMS(Int)= 0.00903587 Iteration 20 RMS(Cart)= 0.00000319 RMS(Int)= 0.00903674 Iteration 21 RMS(Cart)= 0.00000207 RMS(Int)= 0.00903731 Iteration 22 RMS(Cart)= 0.00000135 RMS(Int)= 0.00903768 Iteration 23 RMS(Cart)= 0.00000087 RMS(Int)= 0.00903792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220058 0.392677 -0.275849 2 6 0 0.601888 1.181401 0.941294 3 6 0 1.977930 0.891969 1.532678 4 6 0 2.061347 -0.531564 2.097809 5 1 0 3.055360 -0.716845 2.510058 6 1 0 1.335348 -0.679448 2.901700 7 1 0 1.870993 -1.284455 1.329780 8 6 0 -0.997058 -0.290719 -0.296946 9 6 0 -1.367877 -1.056040 -1.397962 10 6 0 -0.524442 -1.143595 -2.498720 11 6 0 0.689725 -0.460750 -2.491505 12 6 0 1.058612 0.299836 -1.390712 13 1 0 1.996666 0.841246 -1.407190 14 1 0 1.349079 -0.518732 -3.349426 15 1 0 -0.810384 -1.736428 -3.359316 16 1 0 -2.315831 -1.580773 -1.394555 17 1 0 -1.661611 -0.222035 0.557356 18 1 0 2.746491 0.998579 0.764750 19 1 0 2.192483 1.642087 2.295799 20 35 0 0.449429 3.182885 0.597317 21 1 0 -0.168648 1.031730 1.693470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499773 0.000000 3 C 2.571027 1.525450 0.000000 4 C 3.143059 2.530177 1.533876 0.000000 5 H 4.126894 3.476188 2.168965 1.091944 0.000000 6 H 3.534140 2.800699 2.180937 1.093245 1.764433 7 H 2.848931 2.800356 2.188475 1.092221 1.765775 8 C 1.396011 2.501400 3.687388 3.891875 4.948024 9 C 2.424759 3.789227 4.855699 4.924943 5.912081 10 C 2.802779 4.302084 5.163096 5.309328 6.171301 11 C 2.420342 3.806374 4.436594 4.790424 5.538722 12 C 1.398110 2.534563 3.121214 3.723772 4.498516 13 H 2.153482 2.752543 2.940365 3.764812 4.346644 14 H 3.398857 4.675363 5.120592 5.493619 6.106078 15 H 3.886216 5.385489 6.214079 6.283212 7.101625 16 H 3.402461 4.647460 5.754957 5.697116 6.696422 17 H 2.147738 2.690812 3.929188 4.040943 5.129103 18 H 2.798720 2.159610 1.091680 2.141916 2.466613 19 H 3.473451 2.139371 1.091359 2.186585 2.520917 20 Br 2.932625 2.036541 2.908524 4.318204 5.065308 21 H 2.106584 1.087150 2.157125 2.753226 3.757467 6 7 8 9 10 6 H 0.000000 7 H 1.767450 0.000000 8 C 3.977758 3.443758 0.000000 9 C 5.092773 4.240640 1.391208 0.000000 10 C 5.730514 4.518337 2.408023 1.389503 0.000000 11 C 5.436112 4.083639 2.773128 2.404981 1.393029 12 C 4.411392 3.251310 2.402261 2.779622 2.411894 13 H 4.616967 3.467767 3.387680 3.862633 3.389251 14 H 6.253206 4.770083 3.856681 3.388032 2.150404 15 H 6.702365 5.420488 3.391613 2.149567 1.083439 16 H 5.709755 5.003929 2.146660 1.083500 2.149274 17 H 3.832354 3.768908 1.084518 2.145953 3.388515 18 H 3.061642 2.509582 4.099225 5.082009 5.092952 19 H 2.547807 3.098579 4.542162 5.796544 6.174879 20 Br 4.583956 4.744942 3.867551 5.025159 5.408540 21 H 2.578750 3.107590 2.529207 3.918403 4.736358 11 12 13 14 15 11 C 0.000000 12 C 1.387917 0.000000 13 H 2.139866 1.083210 0.000000 14 H 1.083577 2.142658 2.457882 0.000000 15 H 2.151925 3.393364 4.281908 2.479146 0.000000 16 H 3.389855 3.863103 4.946106 4.287309 2.480098 17 H 3.857631 3.386286 4.286374 4.941177 4.284658 18 H 4.118632 2.825455 2.303110 4.602329 6.094223 19 H 5.440449 4.083830 3.793655 6.103198 7.239607 20 Br 4.782743 3.554622 3.448951 5.485263 6.437524 21 H 4.525297 3.399120 3.786683 5.489829 5.796997 16 17 18 19 20 16 H 0.000000 17 H 2.466603 0.000000 18 H 6.078056 4.578677 0.000000 19 H 6.658111 4.620734 1.750753 0.000000 20 Br 5.857188 4.006441 3.174228 2.880476 0.000000 21 H 4.579461 2.256462 3.059682 2.512027 2.492196 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3492265 0.5899742 0.4874332 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 739.7260895423 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.27D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.006533 0.033733 0.028389 Rot= 1.000000 -0.000338 -0.000424 0.000059 Ang= -0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83648015 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001003543 0.002282896 -0.002053621 2 6 -0.002151590 -0.002327581 0.001760588 3 6 0.001067715 -0.001731355 -0.003886414 4 6 -0.000884289 0.001006763 0.002993815 5 1 -0.000004453 0.000102943 0.000099400 6 1 0.000060831 -0.000635691 0.000159655 7 1 0.000052562 0.000884643 0.000055388 8 6 -0.000020618 0.000174840 -0.000094029 9 6 0.000052970 -0.000057938 0.000172879 10 6 0.000125784 0.000063722 0.000004904 11 6 0.000123134 -0.000149691 -0.000195615 12 6 -0.000350994 0.000222806 -0.000190038 13 1 0.000105799 0.000073275 0.000143061 14 1 -0.000017682 -0.000032680 -0.000024780 15 1 -0.000005596 0.000013773 0.000006112 16 1 0.000009279 0.000002483 0.000013383 17 1 -0.000046791 0.000022398 -0.000015923 18 1 -0.000324841 0.003002235 -0.001062456 19 1 0.000178544 -0.002483493 0.001654316 20 35 0.000158458 -0.002453496 -0.001583127 21 1 0.000868236 0.002019149 0.002042502 ------------------------------------------------------------------- Cartesian Forces: Max 0.003886414 RMS 0.001208344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003206731 RMS 0.000855679 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 50 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00257 0.00300 0.01447 0.01657 0.02011 Eigenvalues --- 0.02057 0.02185 0.02244 0.02314 0.02580 Eigenvalues --- 0.02714 0.02858 0.03477 0.04163 0.05200 Eigenvalues --- 0.05344 0.05539 0.07582 0.09925 0.10892 Eigenvalues --- 0.11914 0.12328 0.12647 0.13398 0.14619 Eigenvalues --- 0.14847 0.15753 0.15866 0.16200 0.17502 Eigenvalues --- 0.20756 0.21330 0.22012 0.22199 0.22688 Eigenvalues --- 0.22852 0.27449 0.29394 0.31549 0.32915 Eigenvalues --- 0.33944 0.34479 0.34590 0.34844 0.35153 Eigenvalues --- 0.35299 0.35431 0.35574 0.35587 0.35652 Eigenvalues --- 0.35935 0.42490 0.42567 0.44844 0.47237 Eigenvalues --- 0.483291000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.87331027D-04 EMin= 2.56730919D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02741149 RMS(Int)= 0.00049706 Iteration 2 RMS(Cart)= 0.00060699 RMS(Int)= 0.00010845 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00010845 Iteration 1 RMS(Cart)= 0.00000527 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000315 Iteration 4 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000348 Iteration 5 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83416 0.00019 0.00000 0.00018 0.00018 2.83434 R2 2.63808 -0.00014 0.00000 -0.00039 -0.00039 2.63768 R3 2.64205 0.00004 0.00000 -0.00010 -0.00010 2.64195 R4 2.88268 0.00011 0.00000 -0.00109 -0.00109 2.88159 R5 3.84851 -0.00216 0.00000 -0.00580 -0.00580 3.84271 R6 2.05442 0.00052 0.00000 0.00055 0.00055 2.05497 R7 2.89861 -0.00008 0.00000 -0.00059 -0.00059 2.89801 R8 2.06298 0.00081 0.00000 0.00106 0.00106 2.06404 R9 2.06237 -0.00052 0.00000 -0.00014 -0.00014 2.06222 R10 2.06347 0.00002 0.00000 0.00009 0.00009 2.06356 R11 2.06593 0.00016 0.00000 -0.00007 -0.00007 2.06586 R12 2.06400 -0.00066 0.00000 -0.00143 -0.00143 2.06257 R13 2.62900 -0.00007 0.00000 0.00008 0.00008 2.62908 R14 2.04944 0.00002 0.00000 -0.00003 -0.00003 2.04941 R15 2.62578 0.00014 0.00000 -0.00002 -0.00002 2.62576 R16 2.04752 -0.00001 0.00000 0.00003 0.00003 2.04755 R17 2.63244 -0.00007 0.00000 -0.00004 -0.00004 2.63241 R18 2.04740 -0.00001 0.00000 -0.00006 -0.00006 2.04734 R19 2.62278 0.00010 0.00000 0.00016 0.00016 2.62294 R20 2.04766 0.00001 0.00000 0.00003 0.00003 2.04770 R21 2.04697 0.00013 0.00000 0.00005 0.00005 2.04701 A1 2.08481 0.00018 0.00000 0.00055 0.00055 2.08536 A2 2.12864 -0.00022 0.00000 -0.00081 -0.00081 2.12783 A3 2.06958 0.00004 0.00000 0.00025 0.00025 2.06983 A4 2.03141 0.00057 0.00000 0.00278 0.00248 2.03389 A5 1.93983 -0.00321 0.00000 -0.03129 -0.03131 1.90852 A6 1.88457 0.00254 0.00000 0.03217 0.03215 1.91672 A7 1.89598 0.00132 0.00000 -0.00475 -0.00502 1.89096 A8 1.92304 -0.00157 0.00000 -0.00032 -0.00065 1.92239 A9 1.77124 0.00027 0.00000 0.00152 0.00180 1.77304 A10 1.94763 0.00092 0.00000 0.00756 0.00729 1.95492 A11 1.92179 -0.00187 0.00000 -0.00479 -0.00524 1.91654 A12 1.89442 0.00125 0.00000 -0.00119 -0.00135 1.89307 A13 1.88758 0.00242 0.00000 0.03461 0.03465 1.92223 A14 1.94934 -0.00290 0.00000 -0.03509 -0.03498 1.91436 A15 1.86121 0.00010 0.00000 -0.00146 -0.00114 1.86006 A16 1.92418 -0.00010 0.00000 -0.00228 -0.00228 1.92190 A17 1.93943 0.00112 0.00000 0.00300 0.00300 1.94243 A18 1.95108 -0.00104 0.00000 -0.00026 -0.00026 1.95081 A19 1.87964 -0.00034 0.00000 -0.00069 -0.00069 1.87894 A20 1.88301 0.00040 0.00000 0.00125 0.00125 1.88426 A21 1.88398 -0.00004 0.00000 -0.00105 -0.00105 1.88293 A22 2.11023 -0.00008 0.00000 -0.00015 -0.00015 2.11008 A23 2.08442 0.00007 0.00000 -0.00005 -0.00005 2.08436 A24 2.08854 0.00002 0.00000 0.00020 0.00020 2.08874 A25 2.09419 0.00006 0.00000 0.00008 0.00008 2.09427 A26 2.09108 -0.00004 0.00000 -0.00056 -0.00056 2.09053 A27 2.09791 -0.00002 0.00000 0.00048 0.00048 2.09839 A28 2.08757 0.00006 0.00000 -0.00001 -0.00001 2.08756 A29 2.09848 -0.00004 0.00000 -0.00006 -0.00006 2.09842 A30 2.09713 -0.00003 0.00000 0.00007 0.00007 2.09720 A31 2.09947 -0.00020 0.00000 -0.00008 -0.00008 2.09939 A32 2.09444 0.00006 0.00000 -0.00002 -0.00002 2.09442 A33 2.08927 0.00014 0.00000 0.00010 0.00010 2.08936 A34 2.10531 0.00011 0.00000 -0.00009 -0.00009 2.10522 A35 2.09248 -0.00020 0.00000 0.00034 0.00033 2.09282 A36 2.08519 0.00009 0.00000 -0.00021 -0.00021 2.08498 D1 2.23509 0.00029 0.00000 0.02282 0.02285 2.25794 D2 -1.86555 -0.00023 0.00000 -0.00894 -0.00871 -1.87426 D3 0.06274 -0.00013 0.00000 -0.00532 -0.00558 0.05716 D4 -0.88753 0.00026 0.00000 0.02335 0.02339 -0.86415 D5 1.29501 -0.00026 0.00000 -0.00840 -0.00818 1.28683 D6 -3.05988 -0.00016 0.00000 -0.00478 -0.00504 -3.06493 D7 -3.11601 0.00009 0.00000 0.00091 0.00091 -3.11510 D8 0.02656 0.00003 0.00000 0.00084 0.00084 0.02740 D9 0.00726 0.00012 0.00000 0.00038 0.00038 0.00764 D10 -3.13336 0.00006 0.00000 0.00031 0.00031 -3.13305 D11 3.11792 -0.00008 0.00000 -0.00135 -0.00134 3.11657 D12 -0.04532 0.00002 0.00000 0.00066 0.00066 -0.04466 D13 -0.00487 -0.00011 0.00000 -0.00082 -0.00082 -0.00569 D14 3.11508 -0.00001 0.00000 0.00119 0.00119 3.11627 D15 -1.15192 -0.00305 0.00000 0.00000 0.00001 -1.15191 D16 0.94441 -0.00067 0.00000 0.04526 0.04522 0.98963 D17 2.97576 -0.00086 0.00000 0.04017 0.04019 3.01595 D18 2.92663 -0.00026 0.00000 0.04459 0.04461 2.97124 D19 -1.26023 0.00212 0.00000 0.08985 0.08982 -1.17041 D20 0.77112 0.00193 0.00000 0.08475 0.08479 0.85591 D21 1.00062 -0.00048 0.00000 0.04542 0.04540 1.04603 D22 3.09695 0.00190 0.00000 0.09068 0.09061 -3.09562 D23 -1.15488 0.00170 0.00000 0.08558 0.08558 -1.06930 D24 3.13639 -0.00024 0.00000 0.02789 0.02798 -3.11881 D25 -1.06414 -0.00001 0.00000 0.02745 0.02755 -1.03659 D26 1.04196 0.00001 0.00000 0.02802 0.02811 1.07007 D27 1.02007 -0.00008 0.00000 0.00622 0.00600 1.02606 D28 3.10272 0.00015 0.00000 0.00579 0.00556 3.10828 D29 -1.07437 0.00016 0.00000 0.00636 0.00613 -1.06824 D30 -1.02274 -0.00003 0.00000 0.00679 0.00693 -1.01582 D31 1.05991 0.00019 0.00000 0.00636 0.00650 1.06641 D32 -3.11718 0.00021 0.00000 0.00692 0.00706 -3.11012 D33 -0.00436 -0.00006 0.00000 0.00016 0.00016 -0.00420 D34 3.13941 -0.00005 0.00000 0.00016 0.00016 3.13958 D35 3.13626 -0.00000 0.00000 0.00023 0.00023 3.13649 D36 -0.00316 0.00001 0.00000 0.00023 0.00023 -0.00292 D37 -0.00105 -0.00000 0.00000 -0.00027 -0.00027 -0.00132 D38 -3.13887 0.00001 0.00000 -0.00013 -0.00013 -3.13900 D39 3.13835 -0.00002 0.00000 -0.00027 -0.00027 3.13808 D40 0.00054 -0.00000 0.00000 -0.00013 -0.00013 0.00041 D41 0.00342 0.00001 0.00000 -0.00017 -0.00017 0.00325 D42 -3.13382 0.00001 0.00000 -0.00008 -0.00008 -3.13389 D43 3.14124 -0.00000 0.00000 -0.00031 -0.00031 3.14092 D44 0.00400 -0.00001 0.00000 -0.00022 -0.00022 0.00378 D45 -0.00041 0.00005 0.00000 0.00072 0.00072 0.00031 D46 -3.12045 -0.00004 0.00000 -0.00129 -0.00129 -3.12173 D47 3.13683 0.00005 0.00000 0.00063 0.00063 3.13746 D48 0.01680 -0.00004 0.00000 -0.00138 -0.00138 0.01542 Item Value Threshold Converged? Maximum Force 0.002156 0.000450 NO RMS Force 0.000696 0.000300 NO Maximum Displacement 0.111273 0.001800 NO RMS Displacement 0.027320 0.001200 NO Predicted change in Energy=-5.168399D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211629 0.386686 -0.271256 2 6 0 0.593394 1.169862 0.949603 3 6 0 1.973995 0.890756 1.533793 4 6 0 2.084505 -0.533157 2.092431 5 1 0 3.075500 -0.691916 2.522744 6 1 0 1.348456 -0.708258 2.881527 7 1 0 1.929876 -1.285456 1.316913 8 6 0 -1.011692 -0.284736 -0.301955 9 6 0 -1.381647 -1.045397 -1.406538 10 6 0 -0.530884 -1.140240 -2.501020 11 6 0 0.689669 -0.469091 -2.484174 12 6 0 1.057418 0.287295 -1.380007 13 1 0 2.001316 0.818685 -1.388683 14 1 0 1.354873 -0.532838 -3.337179 15 1 0 -0.816162 -1.729564 -3.364201 16 1 0 -2.334815 -1.560625 -1.410266 17 1 0 -1.681738 -0.210394 0.547548 18 1 0 2.738741 1.056060 0.771672 19 1 0 2.165454 1.613412 2.328783 20 35 0 0.460236 3.157946 0.543641 21 1 0 -0.168565 1.051999 1.716452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499869 0.000000 3 C 2.572591 1.524873 0.000000 4 C 3.152902 2.535694 1.533563 0.000000 5 H 4.143860 3.478770 2.167069 1.091991 0.000000 6 H 3.525807 2.798175 2.182780 1.093206 1.763994 7 H 2.875884 2.819519 2.187437 1.091464 1.766004 8 C 1.395802 2.501711 3.696766 3.921892 4.984963 9 C 2.424511 3.789401 4.863596 4.951705 5.952341 10 C 2.802619 4.302019 5.165179 5.320583 6.200420 11 C 2.420306 3.806083 4.432013 4.784871 5.550773 12 C 1.398058 2.534033 3.113601 3.712933 4.501441 13 H 2.153659 2.751936 2.923492 3.735312 4.328400 14 H 3.398884 4.674991 5.112368 5.478415 6.109383 15 H 3.886023 5.385390 6.216221 6.294450 7.132873 16 H 3.402020 4.647468 5.765640 5.731926 6.744979 17 H 2.147507 2.691279 3.943298 4.083556 5.173449 18 H 2.814615 2.155719 1.092242 2.167496 2.497015 19 H 3.475988 2.137813 1.091282 2.161058 2.486030 20 Br 2.899266 2.033473 2.900348 4.319866 5.057459 21 H 2.130299 1.087442 2.156369 2.780360 3.770319 6 7 8 9 10 6 H 0.000000 7 H 1.766132 0.000000 8 C 3.985502 3.503569 0.000000 9 C 5.094567 4.294298 1.391249 0.000000 10 C 5.717546 4.544561 2.408100 1.389490 0.000000 11 C 5.411280 4.080788 2.773211 2.404949 1.393009 12 C 4.385943 3.241620 2.402214 2.779534 2.411894 13 H 4.581754 3.428230 3.387733 3.862585 3.389207 14 H 6.221183 4.749488 3.856783 3.388013 2.150391 15 H 6.688629 5.445254 3.391624 2.149490 1.083406 16 H 5.719484 5.069598 2.146369 1.083515 2.149566 17 H 3.857123 3.845964 1.084502 2.146098 3.388634 18 H 3.081753 2.536581 4.125065 5.112564 5.121005 19 H 2.522531 3.079417 4.540705 5.796879 6.178983 20 Br 4.604582 4.743586 3.838445 4.986363 5.359727 21 H 2.599472 3.166509 2.563531 3.952683 4.766996 11 12 13 14 15 11 C 0.000000 12 C 1.388000 0.000000 13 H 2.139834 1.083234 0.000000 14 H 1.083595 2.142807 2.457873 0.000000 15 H 2.151922 3.393383 4.281872 2.479169 0.000000 16 H 3.390019 3.863026 4.946071 4.287556 2.480466 17 H 3.857698 3.386169 4.286361 4.941264 4.284727 18 H 4.138274 2.836823 2.295054 4.617612 6.123927 19 H 5.447873 4.091632 3.805008 6.112819 7.244004 20 Br 4.730296 3.506805 3.403079 5.429827 6.386562 21 H 4.549235 3.416996 3.795350 5.511058 5.828337 16 17 18 19 20 16 H 0.000000 17 H 2.466307 0.000000 18 H 6.111372 4.603779 0.000000 19 H 6.656382 4.615187 1.750399 0.000000 20 Br 5.821939 3.991714 3.108297 2.912059 0.000000 21 H 4.614630 2.291215 3.056969 2.477454 2.491162 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3379617 0.5996104 0.4925263 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 741.5837374082 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.27D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.005409 -0.013897 -0.019663 Rot= 0.999990 0.003712 0.000495 0.002315 Ang= 0.50 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83699305 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057664 -0.000209253 0.000244356 2 6 -0.000026853 0.000112664 -0.000279166 3 6 0.000065976 -0.000154757 0.000116981 4 6 0.000096367 -0.000031956 -0.000219457 5 1 -0.000032586 -0.000029539 0.000005277 6 1 -0.000034100 0.000055838 0.000006250 7 1 0.000016787 0.000025020 -0.000072065 8 6 0.000002151 0.000018112 -0.000000279 9 6 -0.000022515 0.000029296 0.000106045 10 6 -0.000027574 0.000008434 0.000007988 11 6 0.000038353 0.000024384 -0.000014446 12 6 -0.000041038 -0.000048951 -0.000106234 13 1 0.000022033 0.000042773 0.000086985 14 1 -0.000007251 -0.000009010 0.000014706 15 1 0.000002227 -0.000007923 -0.000010270 16 1 0.000021775 -0.000017173 -0.000054100 17 1 -0.000014215 -0.000015230 -0.000003119 18 1 -0.000000334 0.000108177 0.000110924 19 1 0.000059314 0.000000842 0.000146550 20 35 -0.000021312 -0.000055615 -0.000055232 21 1 -0.000039540 0.000153867 -0.000031693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279166 RMS 0.000083464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242257 RMS 0.000068426 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 50 out of 61 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= -5.13D-04 DEPred=-5.17D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 1.4283D+00 6.5020D-01 Trust test= 9.92D-01 RLast= 2.17D-01 DXMaxT set to 8.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00257 0.00300 0.01465 0.01654 0.02011 Eigenvalues --- 0.02056 0.02185 0.02244 0.02314 0.02580 Eigenvalues --- 0.02714 0.02858 0.03470 0.04155 0.05204 Eigenvalues --- 0.05350 0.05554 0.07601 0.09968 0.10877 Eigenvalues --- 0.11881 0.12325 0.12643 0.13353 0.14633 Eigenvalues --- 0.14838 0.15754 0.15865 0.16212 0.17491 Eigenvalues --- 0.20787 0.21327 0.22035 0.22191 0.22739 Eigenvalues --- 0.22863 0.27448 0.29414 0.31541 0.32898 Eigenvalues --- 0.33944 0.34481 0.34591 0.34854 0.35147 Eigenvalues --- 0.35298 0.35431 0.35575 0.35588 0.35652 Eigenvalues --- 0.35932 0.42490 0.42562 0.44844 0.47237 Eigenvalues --- 0.483281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.18113381D-06 EMin= 2.57392515D-03 Quartic linear search produced a step of 0.03671. Iteration 1 RMS(Cart)= 0.00163683 RMS(Int)= 0.00000465 Iteration 2 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000418 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000418 Iteration 1 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83434 -0.00010 0.00001 -0.00035 -0.00035 2.83400 R2 2.63768 0.00000 -0.00001 0.00000 -0.00001 2.63767 R3 2.64195 -0.00002 -0.00000 0.00005 0.00004 2.64199 R4 2.88159 0.00020 -0.00004 0.00063 0.00059 2.88219 R5 3.84271 -0.00004 -0.00021 0.00070 0.00049 3.84319 R6 2.05497 -0.00001 0.00002 -0.00017 -0.00015 2.05482 R7 2.89801 -0.00012 -0.00002 -0.00025 -0.00028 2.89774 R8 2.06404 -0.00006 0.00004 -0.00036 -0.00032 2.06372 R9 2.06222 0.00012 -0.00001 0.00044 0.00044 2.06266 R10 2.06356 -0.00002 0.00000 -0.00009 -0.00008 2.06348 R11 2.06586 0.00002 -0.00000 0.00004 0.00003 2.06589 R12 2.06257 0.00003 -0.00005 0.00017 0.00012 2.06268 R13 2.62908 -0.00002 0.00000 -0.00004 -0.00003 2.62905 R14 2.04941 0.00001 -0.00000 0.00002 0.00002 2.04943 R15 2.62576 0.00003 -0.00000 0.00004 0.00004 2.62579 R16 2.04755 -0.00001 0.00000 -0.00003 -0.00003 2.04752 R17 2.63241 0.00002 -0.00000 0.00008 0.00008 2.63249 R18 2.04734 0.00001 -0.00000 0.00003 0.00003 2.04737 R19 2.62294 -0.00004 0.00001 -0.00014 -0.00014 2.62280 R20 2.04770 -0.00002 0.00000 -0.00004 -0.00004 2.04766 R21 2.04701 0.00004 0.00000 0.00008 0.00008 2.04710 A1 2.08536 0.00005 0.00002 0.00023 0.00025 2.08561 A2 2.12783 -0.00009 -0.00003 -0.00033 -0.00036 2.12747 A3 2.06983 0.00003 0.00001 0.00011 0.00012 2.06995 A4 2.03389 -0.00013 0.00009 -0.00047 -0.00039 2.03350 A5 1.90852 0.00006 -0.00115 -0.00011 -0.00126 1.90726 A6 1.91672 -0.00006 0.00118 0.00010 0.00128 1.91800 A7 1.89096 0.00011 -0.00018 0.00007 -0.00013 1.89083 A8 1.92239 0.00009 -0.00002 0.00116 0.00112 1.92351 A9 1.77304 -0.00006 0.00007 -0.00081 -0.00073 1.77231 A10 1.95492 -0.00023 0.00027 -0.00128 -0.00103 1.95389 A11 1.91654 0.00010 -0.00019 0.00117 0.00096 1.91751 A12 1.89307 0.00010 -0.00005 -0.00007 -0.00013 1.89295 A13 1.92223 -0.00001 0.00127 0.00046 0.00174 1.92397 A14 1.91436 0.00012 -0.00128 0.00006 -0.00122 1.91315 A15 1.86006 -0.00007 -0.00004 -0.00031 -0.00033 1.85973 A16 1.92190 0.00008 -0.00008 0.00083 0.00075 1.92265 A17 1.94243 -0.00008 0.00011 -0.00088 -0.00077 1.94166 A18 1.95081 -0.00009 -0.00001 -0.00041 -0.00042 1.95039 A19 1.87894 0.00001 -0.00003 0.00016 0.00013 1.87908 A20 1.88426 0.00000 0.00005 -0.00001 0.00004 1.88430 A21 1.88293 0.00008 -0.00004 0.00035 0.00031 1.88324 A22 2.11008 -0.00004 -0.00001 -0.00015 -0.00016 2.10992 A23 2.08436 0.00004 -0.00000 0.00019 0.00018 2.08455 A24 2.08874 -0.00000 0.00001 -0.00003 -0.00003 2.08872 A25 2.09427 0.00000 0.00000 0.00003 0.00003 2.09430 A26 2.09053 0.00006 -0.00002 0.00047 0.00045 2.09097 A27 2.09839 -0.00006 0.00002 -0.00050 -0.00048 2.09792 A28 2.08756 0.00002 -0.00000 0.00012 0.00012 2.08768 A29 2.09842 -0.00001 -0.00000 -0.00004 -0.00004 2.09838 A30 2.09720 -0.00002 0.00000 -0.00008 -0.00007 2.09713 A31 2.09939 -0.00004 -0.00000 -0.00017 -0.00017 2.09922 A32 2.09442 0.00002 -0.00000 0.00004 0.00004 2.09446 A33 2.08936 0.00002 0.00000 0.00013 0.00013 2.08950 A34 2.10522 0.00002 -0.00000 0.00007 0.00007 2.10529 A35 2.09282 -0.00010 0.00001 -0.00067 -0.00065 2.09216 A36 2.08498 0.00009 -0.00001 0.00059 0.00059 2.08557 D1 2.25794 -0.00004 0.00084 0.00049 0.00133 2.25927 D2 -1.87426 0.00005 -0.00032 0.00014 -0.00017 -1.87443 D3 0.05716 -0.00001 -0.00020 -0.00082 -0.00103 0.05613 D4 -0.86415 -0.00005 0.00086 0.00015 0.00101 -0.86314 D5 1.28683 0.00005 -0.00030 -0.00020 -0.00049 1.28634 D6 -3.06493 -0.00002 -0.00019 -0.00116 -0.00135 -3.06628 D7 -3.11510 -0.00000 0.00003 -0.00043 -0.00040 -3.11550 D8 0.02740 -0.00001 0.00003 -0.00046 -0.00043 0.02696 D9 0.00764 0.00000 0.00001 -0.00011 -0.00009 0.00755 D10 -3.13305 -0.00000 0.00001 -0.00014 -0.00013 -3.13318 D11 3.11657 0.00001 -0.00005 0.00052 0.00047 3.11705 D12 -0.04466 0.00001 0.00002 0.00062 0.00065 -0.04401 D13 -0.00569 -0.00000 -0.00003 0.00018 0.00015 -0.00553 D14 3.11627 0.00001 0.00004 0.00029 0.00033 3.11660 D15 -1.15191 0.00024 0.00000 0.00000 -0.00000 -1.15191 D16 0.98963 0.00014 0.00166 0.00055 0.00220 0.99183 D17 3.01595 0.00017 0.00148 0.00078 0.00226 3.01821 D18 2.97124 0.00017 0.00164 0.00044 0.00207 2.97331 D19 -1.17041 0.00007 0.00330 0.00098 0.00428 -1.16613 D20 0.85591 0.00010 0.00311 0.00122 0.00433 0.86025 D21 1.04603 0.00014 0.00167 0.00078 0.00245 1.04847 D22 -3.09562 0.00003 0.00333 0.00133 0.00465 -3.09097 D23 -1.06930 0.00007 0.00314 0.00156 0.00471 -1.06459 D24 -3.11881 -0.00003 0.00103 0.00273 0.00376 -3.11505 D25 -1.03659 -0.00001 0.00101 0.00291 0.00392 -1.03267 D26 1.07007 -0.00003 0.00103 0.00245 0.00349 1.07356 D27 1.02606 0.00001 0.00022 0.00179 0.00200 1.02806 D28 3.10828 0.00003 0.00020 0.00196 0.00216 3.11044 D29 -1.06824 0.00001 0.00022 0.00151 0.00172 -1.06651 D30 -1.01582 0.00003 0.00025 0.00185 0.00211 -1.01371 D31 1.06641 0.00004 0.00024 0.00202 0.00227 1.06867 D32 -3.11012 0.00003 0.00026 0.00157 0.00183 -3.10828 D33 -0.00420 -0.00000 0.00001 -0.00011 -0.00010 -0.00429 D34 3.13958 -0.00000 0.00001 -0.00013 -0.00013 3.13945 D35 3.13649 -0.00000 0.00001 -0.00007 -0.00007 3.13643 D36 -0.00292 0.00000 0.00001 -0.00010 -0.00009 -0.00302 D37 -0.00132 0.00000 -0.00001 0.00024 0.00023 -0.00109 D38 -3.13900 -0.00000 -0.00000 0.00000 -0.00000 -3.13900 D39 3.13808 0.00000 -0.00001 0.00027 0.00026 3.13834 D40 0.00041 -0.00000 -0.00000 0.00003 0.00002 0.00043 D41 0.00325 -0.00000 -0.00001 -0.00016 -0.00017 0.00308 D42 -3.13389 -0.00001 -0.00000 -0.00033 -0.00033 -3.13423 D43 3.14092 0.00000 -0.00001 0.00008 0.00006 3.14099 D44 0.00378 -0.00000 -0.00001 -0.00009 -0.00010 0.00368 D45 0.00031 0.00000 0.00003 -0.00005 -0.00002 0.00028 D46 -3.12173 -0.00000 -0.00005 -0.00014 -0.00018 -3.12192 D47 3.13746 0.00001 0.00002 0.00011 0.00014 3.13760 D48 0.01542 0.00000 -0.00005 0.00003 -0.00003 0.01540 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.007517 0.001800 NO RMS Displacement 0.001637 0.001200 NO Predicted change in Energy=-1.749812D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211327 0.386160 -0.270418 2 6 0 0.593189 1.169477 0.950096 3 6 0 1.974716 0.890889 1.533163 4 6 0 2.084910 -0.533217 2.090970 5 1 0 3.074526 -0.692130 2.524278 6 1 0 1.346285 -0.708899 2.877549 7 1 0 1.932955 -1.284765 1.314110 8 6 0 -1.012157 -0.284942 -0.301370 9 6 0 -1.381975 -1.045280 -1.406198 10 6 0 -0.531024 -1.139975 -2.500572 11 6 0 0.689803 -0.469243 -2.483392 12 6 0 1.057399 0.286722 -1.378976 13 1 0 2.001450 0.817949 -1.386568 14 1 0 1.355218 -0.533172 -3.336192 15 1 0 -0.816267 -1.729086 -3.363931 16 1 0 -2.335080 -1.560587 -1.410673 17 1 0 -1.682414 -0.210700 0.547988 18 1 0 2.739519 1.058590 0.771864 19 1 0 2.165465 1.612239 2.329824 20 35 0 0.460340 3.157195 0.540968 21 1 0 -0.168625 1.053802 1.717308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499686 0.000000 3 C 2.572392 1.525187 0.000000 4 C 3.151463 2.534954 1.533417 0.000000 5 H 4.143784 3.478600 2.167450 1.091947 0.000000 6 H 3.520935 2.794732 2.182114 1.093224 1.764057 7 H 2.875191 2.819713 2.187052 1.091525 1.766043 8 C 1.395797 2.501727 3.697229 3.921321 4.985085 9 C 2.424382 3.789267 4.863740 4.950928 5.952626 10 C 2.802456 4.301690 5.164703 5.319165 6.200780 11 C 2.420311 3.805729 4.430990 4.782803 5.550976 12 C 1.398080 2.533639 3.112402 3.710607 4.501371 13 H 2.153317 2.750776 2.920764 3.731740 4.327417 14 H 3.398915 4.674608 5.111002 5.475996 6.109533 15 H 3.885876 5.385078 6.215737 6.293081 7.133341 16 H 3.402087 4.647714 5.766303 5.731780 6.745510 17 H 2.147622 2.691644 3.944447 4.083814 5.173584 18 H 2.816074 2.156570 1.092074 2.168502 2.499641 19 H 3.476088 2.138163 1.091513 2.160213 2.484818 20 Br 2.898102 2.033730 2.900678 4.319824 5.058141 21 H 2.131001 1.087362 2.157397 2.781487 3.770611 6 7 8 9 10 6 H 0.000000 7 H 1.766393 0.000000 8 C 3.980894 3.504726 0.000000 9 C 5.089897 4.294903 1.391231 0.000000 10 C 5.712644 4.543561 2.408123 1.389510 0.000000 11 C 5.406301 4.078176 2.773419 2.405084 1.393053 12 C 4.380950 3.238654 2.402311 2.779481 2.411748 13 H 4.576374 3.423413 3.387603 3.862586 3.389380 14 H 6.216231 4.745943 3.856971 3.388120 2.150437 15 H 6.683823 5.444236 3.391637 2.149496 1.083422 16 H 5.715477 5.071158 2.146613 1.083500 2.149282 17 H 3.853320 3.848564 1.084511 2.146073 3.388653 18 H 3.082049 2.536905 4.126983 5.114386 5.122400 19 H 2.521654 3.078696 4.540899 5.796948 6.178872 20 Br 4.603390 4.743137 3.837459 4.984614 5.357186 21 H 2.597735 3.169874 2.564926 3.954068 4.768071 11 12 13 14 15 11 C 0.000000 12 C 1.387928 0.000000 13 H 2.140164 1.083278 0.000000 14 H 1.083573 2.142805 2.458491 0.000000 15 H 2.151929 3.393251 4.282158 2.479178 0.000000 16 H 3.389938 3.862962 4.946060 4.287366 2.480001 17 H 3.857916 3.386324 4.286196 4.941462 4.284719 18 H 4.139119 2.837503 2.293792 4.618021 6.125321 19 H 5.447678 4.091455 3.803862 6.112530 7.243896 20 Br 4.727627 3.504609 3.400366 5.426968 6.383863 21 H 4.549994 3.417386 3.794588 5.511664 5.829485 16 17 18 19 20 16 H 0.000000 17 H 2.466682 0.000000 18 H 6.113520 4.605943 0.000000 19 H 6.656805 4.615649 1.750230 0.000000 20 Br 5.820717 3.991762 3.106786 2.914507 0.000000 21 H 4.616582 2.292996 3.057972 2.476894 2.490710 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3376421 0.6000886 0.4928232 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 741.6766962568 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.27D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.000150 -0.000514 -0.000662 Rot= 1.000000 0.000201 -0.000020 0.000051 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83699490 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000151922 -0.000307238 0.000236665 2 6 0.000278367 0.000358975 -0.000473835 3 6 -0.000234100 0.000035632 0.000572749 4 6 0.000109616 -0.000133916 -0.000357432 5 1 -0.000002475 -0.000002652 0.000004313 6 1 -0.000001589 0.000006184 -0.000000081 7 1 0.000005875 0.000004300 0.000000859 8 6 -0.000003066 0.000009415 0.000004433 9 6 0.000000922 0.000003848 0.000017336 10 6 0.000000224 0.000001145 0.000003681 11 6 0.000001264 0.000000092 -0.000007177 12 6 -0.000005114 -0.000012609 -0.000016519 13 1 -0.000001033 0.000009075 0.000015525 14 1 -0.000001689 -0.000002448 0.000002782 15 1 0.000000692 -0.000001356 -0.000001472 16 1 0.000000230 0.000000409 -0.000009895 17 1 -0.000001269 -0.000006340 -0.000001654 18 1 0.000004098 0.000012162 0.000009357 19 1 0.000015339 0.000006273 0.000000157 20 35 -0.000006974 0.000004828 0.000005411 21 1 -0.000007394 0.000014221 -0.000005204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000572749 RMS 0.000135029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000369742 RMS 0.000061294 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 50 out of 61 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= -1.85D-06 DEPred=-1.75D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 1.4283D+00 4.1450D-02 Trust test= 1.06D+00 RLast= 1.38D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00252 0.00300 0.01486 0.01652 0.02011 Eigenvalues --- 0.02059 0.02185 0.02244 0.02314 0.02580 Eigenvalues --- 0.02714 0.02858 0.03471 0.04159 0.05234 Eigenvalues --- 0.05348 0.05559 0.07597 0.09971 0.10884 Eigenvalues --- 0.11900 0.12274 0.12636 0.13167 0.14473 Eigenvalues --- 0.14764 0.15756 0.15863 0.16210 0.17491 Eigenvalues --- 0.20779 0.21336 0.21738 0.22100 0.22699 Eigenvalues --- 0.22879 0.27395 0.29397 0.31542 0.32898 Eigenvalues --- 0.33944 0.34467 0.34588 0.34869 0.35145 Eigenvalues --- 0.35297 0.35431 0.35573 0.35587 0.35652 Eigenvalues --- 0.35927 0.42490 0.42559 0.44841 0.47233 Eigenvalues --- 0.483281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.50422913D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11462 -0.11462 Iteration 1 RMS(Cart)= 0.00032006 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83400 0.00000 -0.00004 0.00003 -0.00001 2.83399 R2 2.63767 0.00000 -0.00000 0.00000 0.00000 2.63768 R3 2.64199 -0.00000 0.00000 -0.00001 -0.00001 2.64198 R4 2.88219 0.00001 0.00007 -0.00007 -0.00000 2.88218 R5 3.84319 0.00000 0.00006 0.00006 0.00012 3.84331 R6 2.05482 0.00000 -0.00002 0.00001 -0.00001 2.05481 R7 2.89774 -0.00000 -0.00003 0.00004 0.00000 2.89774 R8 2.06372 -0.00000 -0.00004 0.00002 -0.00001 2.06371 R9 2.06266 0.00001 0.00005 -0.00001 0.00004 2.06270 R10 2.06348 -0.00000 -0.00001 0.00000 -0.00000 2.06348 R11 2.06589 -0.00000 0.00000 -0.00000 -0.00000 2.06589 R12 2.06268 -0.00000 0.00001 -0.00003 -0.00001 2.06267 R13 2.62905 -0.00000 -0.00000 -0.00001 -0.00001 2.62903 R14 2.04943 -0.00000 0.00000 -0.00001 -0.00000 2.04943 R15 2.62579 0.00000 0.00000 0.00001 0.00001 2.62580 R16 2.04752 -0.00000 -0.00000 0.00000 -0.00000 2.04752 R17 2.63249 -0.00000 0.00001 -0.00001 -0.00000 2.63248 R18 2.04737 0.00000 0.00000 0.00000 0.00001 2.04738 R19 2.62280 -0.00000 -0.00002 0.00001 -0.00001 2.62280 R20 2.04766 -0.00000 -0.00000 -0.00001 -0.00001 2.04765 R21 2.04710 0.00000 0.00001 -0.00000 0.00001 2.04711 A1 2.08561 -0.00000 0.00003 -0.00003 -0.00001 2.08561 A2 2.12747 -0.00000 -0.00004 0.00002 -0.00002 2.12746 A3 2.06995 0.00000 0.00001 0.00001 0.00002 2.06997 A4 2.03350 -0.00001 -0.00004 0.00007 0.00003 2.03353 A5 1.90726 0.00015 -0.00014 0.00016 0.00001 1.90727 A6 1.91800 -0.00013 0.00015 -0.00012 0.00003 1.91802 A7 1.89083 0.00002 -0.00001 0.00003 0.00002 1.89085 A8 1.92351 -0.00000 0.00013 -0.00004 0.00009 1.92360 A9 1.77231 -0.00001 -0.00008 -0.00012 -0.00020 1.77210 A10 1.95389 -0.00003 -0.00012 -0.00003 -0.00015 1.95375 A11 1.91751 0.00002 0.00011 -0.00001 0.00010 1.91761 A12 1.89295 0.00001 -0.00001 0.00008 0.00007 1.89301 A13 1.92397 -0.00013 0.00020 -0.00007 0.00013 1.92410 A14 1.91315 0.00016 -0.00014 0.00014 -0.00000 1.91314 A15 1.85973 -0.00001 -0.00004 -0.00012 -0.00016 1.85957 A16 1.92265 0.00001 0.00009 -0.00001 0.00007 1.92272 A17 1.94166 -0.00001 -0.00009 -0.00001 -0.00010 1.94157 A18 1.95039 -0.00000 -0.00005 0.00004 -0.00000 1.95039 A19 1.87908 -0.00000 0.00002 -0.00003 -0.00001 1.87907 A20 1.88430 -0.00000 0.00000 -0.00000 0.00000 1.88430 A21 1.88324 0.00001 0.00004 0.00001 0.00004 1.88328 A22 2.10992 -0.00001 -0.00002 -0.00002 -0.00004 2.10988 A23 2.08455 0.00001 0.00002 0.00003 0.00005 2.08460 A24 2.08872 -0.00000 -0.00000 -0.00001 -0.00002 2.08870 A25 2.09430 0.00000 0.00000 0.00001 0.00001 2.09431 A26 2.09097 0.00001 0.00005 0.00002 0.00007 2.09104 A27 2.09792 -0.00001 -0.00005 -0.00003 -0.00008 2.09783 A28 2.08768 0.00000 0.00001 0.00001 0.00002 2.08770 A29 2.09838 -0.00000 -0.00000 -0.00001 -0.00001 2.09836 A30 2.09713 -0.00000 -0.00001 -0.00000 -0.00001 2.09711 A31 2.09922 -0.00001 -0.00002 -0.00002 -0.00004 2.09918 A32 2.09446 0.00000 0.00000 0.00000 0.00001 2.09447 A33 2.08950 0.00000 0.00002 0.00002 0.00003 2.08953 A34 2.10529 0.00000 0.00001 0.00001 0.00002 2.10531 A35 2.09216 -0.00002 -0.00008 -0.00006 -0.00014 2.09202 A36 2.08557 0.00002 0.00007 0.00006 0.00012 2.08569 D1 2.25927 -0.00009 0.00015 0.00020 0.00036 2.25963 D2 -1.87443 0.00005 -0.00002 0.00043 0.00041 -1.87402 D3 0.05613 0.00004 -0.00012 0.00031 0.00019 0.05632 D4 -0.86314 -0.00009 0.00012 0.00015 0.00026 -0.86287 D5 1.28634 0.00005 -0.00006 0.00037 0.00032 1.28666 D6 -3.06628 0.00004 -0.00016 0.00025 0.00009 -3.06618 D7 -3.11550 -0.00000 -0.00005 -0.00003 -0.00008 -3.11558 D8 0.02696 -0.00000 -0.00005 -0.00009 -0.00013 0.02683 D9 0.00755 0.00000 -0.00001 0.00002 0.00001 0.00756 D10 -3.13318 -0.00000 -0.00001 -0.00003 -0.00004 -3.13322 D11 3.11705 0.00000 0.00005 0.00001 0.00006 3.11711 D12 -0.04401 0.00000 0.00007 -0.00001 0.00007 -0.04394 D13 -0.00553 -0.00000 0.00002 -0.00005 -0.00003 -0.00556 D14 3.11660 -0.00000 0.00004 -0.00007 -0.00003 3.11657 D15 -1.15191 0.00037 -0.00000 0.00000 -0.00000 -1.15191 D16 0.99183 0.00019 0.00025 -0.00011 0.00014 0.99197 D17 3.01821 0.00019 0.00026 -0.00021 0.00005 3.01825 D18 2.97331 0.00017 0.00024 -0.00029 -0.00005 2.97326 D19 -1.16613 -0.00001 0.00049 -0.00040 0.00009 -1.16604 D20 0.86025 -0.00001 0.00050 -0.00050 -0.00000 0.86024 D21 1.04847 0.00017 0.00028 -0.00014 0.00014 1.04861 D22 -3.09097 -0.00001 0.00053 -0.00026 0.00028 -3.09069 D23 -1.06459 -0.00001 0.00054 -0.00036 0.00018 -1.06441 D24 -3.11505 -0.00006 0.00043 0.00036 0.00079 -3.11426 D25 -1.03267 -0.00006 0.00045 0.00031 0.00076 -1.03190 D26 1.07356 -0.00006 0.00040 0.00035 0.00075 1.07431 D27 1.02806 0.00003 0.00023 0.00045 0.00067 1.02873 D28 3.11044 0.00003 0.00025 0.00040 0.00064 3.11109 D29 -1.06651 0.00003 0.00020 0.00043 0.00063 -1.06589 D30 -1.01371 0.00003 0.00024 0.00054 0.00078 -1.01292 D31 1.06867 0.00003 0.00026 0.00049 0.00075 1.06943 D32 -3.10828 0.00003 0.00021 0.00053 0.00074 -3.10754 D33 -0.00429 0.00000 -0.00001 0.00002 0.00001 -0.00429 D34 3.13945 0.00000 -0.00001 0.00007 0.00006 3.13951 D35 3.13643 0.00000 -0.00001 0.00007 0.00006 3.13649 D36 -0.00302 0.00000 -0.00001 0.00012 0.00011 -0.00290 D37 -0.00109 -0.00000 0.00003 -0.00004 -0.00001 -0.00110 D38 -3.13900 -0.00000 -0.00000 -0.00000 -0.00000 -3.13900 D39 3.13834 -0.00000 0.00003 -0.00009 -0.00006 3.13828 D40 0.00043 -0.00000 0.00000 -0.00006 -0.00005 0.00038 D41 0.00308 0.00000 -0.00002 0.00001 -0.00001 0.00307 D42 -3.13423 -0.00000 -0.00004 0.00001 -0.00002 -3.13425 D43 3.14099 -0.00000 0.00001 -0.00002 -0.00001 3.14098 D44 0.00368 -0.00000 -0.00001 -0.00002 -0.00003 0.00365 D45 0.00028 0.00000 -0.00000 0.00003 0.00003 0.00031 D46 -3.12192 0.00000 -0.00002 0.00005 0.00003 -3.12189 D47 3.13760 0.00000 0.00002 0.00003 0.00004 3.13764 D48 0.01540 0.00000 -0.00000 0.00005 0.00005 0.01544 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001673 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-2.118311D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4997 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3958 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3981 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5252 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0337 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0874 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5334 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0921 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0915 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0932 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0915 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3912 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3895 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3931 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3879 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.4968 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.8952 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.5991 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.5107 -DE/DX = 0.0 ! ! A5 A(1,2,20) 109.2777 -DE/DX = 0.0001 ! ! A6 A(1,2,21) 109.8931 -DE/DX = -0.0001 ! ! A7 A(3,2,20) 108.3368 -DE/DX = 0.0 ! ! A8 A(3,2,21) 110.2093 -DE/DX = 0.0 ! ! A9 A(20,2,21) 101.5457 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9499 -DE/DX = 0.0 ! ! A11 A(2,3,18) 109.8651 -DE/DX = 0.0 ! ! A12 A(2,3,19) 108.4578 -DE/DX = 0.0 ! ! A13 A(4,3,18) 110.2353 -DE/DX = -0.0001 ! ! A14 A(4,3,19) 109.6151 -DE/DX = 0.0002 ! ! A15 A(18,3,19) 106.5547 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.1595 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.2492 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.7491 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.6631 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.9623 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.9014 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.8895 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.4359 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.6746 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.9943 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.8039 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.2017 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.6151 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.228 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1565 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.2764 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0039 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.7192 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6242 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.8722 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.4943 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 129.4469 -DE/DX = -0.0001 ! ! D2 D(8,1,2,20) -107.3972 -DE/DX = 0.0 ! ! D3 D(8,1,2,21) 3.216 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) -49.454 -DE/DX = -0.0001 ! ! D5 D(12,1,2,20) 73.7019 -DE/DX = 0.0 ! ! D6 D(12,1,2,21) -175.6849 -DE/DX = 0.0 ! ! D7 D(2,1,8,9) -178.5049 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.5449 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.4323 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.5179 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 178.5935 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -2.5217 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.3169 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 178.5679 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -65.9998 -DE/DX = 0.0004 ! ! D16 D(1,2,3,18) 56.8277 -DE/DX = 0.0002 ! ! D17 D(1,2,3,19) 172.9305 -DE/DX = 0.0002 ! ! D18 D(20,2,3,4) 170.3583 -DE/DX = 0.0002 ! ! D19 D(20,2,3,18) -66.8142 -DE/DX = 0.0 ! ! D20 D(20,2,3,19) 49.2886 -DE/DX = 0.0 ! ! D21 D(21,2,3,4) 60.0732 -DE/DX = 0.0002 ! ! D22 D(21,2,3,18) -177.0994 -DE/DX = 0.0 ! ! D23 D(21,2,3,19) -60.9965 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -178.4792 -DE/DX = -0.0001 ! ! D25 D(2,3,4,6) -59.1675 -DE/DX = -0.0001 ! ! D26 D(2,3,4,7) 61.5104 -DE/DX = -0.0001 ! ! D27 D(18,3,4,5) 58.9035 -DE/DX = 0.0 ! ! D28 D(18,3,4,6) 178.2153 -DE/DX = 0.0 ! ! D29 D(18,3,4,7) -61.1068 -DE/DX = 0.0 ! ! D30 D(19,3,4,5) -58.0812 -DE/DX = 0.0 ! ! D31 D(19,3,4,6) 61.2305 -DE/DX = 0.0 ! ! D32 D(19,3,4,7) -178.0915 -DE/DX = 0.0 ! ! D33 D(1,8,9,10) -0.2461 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.8772 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.704 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.1728 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.0626 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.8514 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.8136 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) 0.0249 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.1765 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.5779 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.9654 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.211 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) 0.0162 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.8728 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.7712 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.8823 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01756237 RMS(Int)= 0.00823868 Iteration 2 RMS(Cart)= 0.00019769 RMS(Int)= 0.00823769 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00823769 Iteration 1 RMS(Cart)= 0.01141812 RMS(Int)= 0.00535306 Iteration 2 RMS(Cart)= 0.00742533 RMS(Int)= 0.00592965 Iteration 3 RMS(Cart)= 0.00482716 RMS(Int)= 0.00681048 Iteration 4 RMS(Cart)= 0.00313761 RMS(Int)= 0.00752540 Iteration 5 RMS(Cart)= 0.00203926 RMS(Int)= 0.00803375 Iteration 6 RMS(Cart)= 0.00132535 RMS(Int)= 0.00837909 Iteration 7 RMS(Cart)= 0.00086135 RMS(Int)= 0.00860904 Iteration 8 RMS(Cart)= 0.00055979 RMS(Int)= 0.00876061 Iteration 9 RMS(Cart)= 0.00036380 RMS(Int)= 0.00885997 Iteration 10 RMS(Cart)= 0.00023643 RMS(Int)= 0.00892490 Iteration 11 RMS(Cart)= 0.00015365 RMS(Int)= 0.00896723 Iteration 12 RMS(Cart)= 0.00009986 RMS(Int)= 0.00899480 Iteration 13 RMS(Cart)= 0.00006490 RMS(Int)= 0.00901275 Iteration 14 RMS(Cart)= 0.00004217 RMS(Int)= 0.00902442 Iteration 15 RMS(Cart)= 0.00002741 RMS(Int)= 0.00903201 Iteration 16 RMS(Cart)= 0.00001781 RMS(Int)= 0.00903694 Iteration 17 RMS(Cart)= 0.00001158 RMS(Int)= 0.00904015 Iteration 18 RMS(Cart)= 0.00000752 RMS(Int)= 0.00904223 Iteration 19 RMS(Cart)= 0.00000489 RMS(Int)= 0.00904359 Iteration 20 RMS(Cart)= 0.00000318 RMS(Int)= 0.00904447 Iteration 21 RMS(Cart)= 0.00000206 RMS(Int)= 0.00904504 Iteration 22 RMS(Cart)= 0.00000134 RMS(Int)= 0.00904541 Iteration 23 RMS(Cart)= 0.00000087 RMS(Int)= 0.00904566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216260 0.401900 -0.263904 2 6 0 0.593902 1.207275 0.943515 3 6 0 1.958156 0.911801 1.558203 4 6 0 2.073313 -0.546257 2.019845 5 1 0 3.055353 -0.724249 2.462909 6 1 0 1.320307 -0.783054 2.776465 7 1 0 1.946640 -1.244511 1.190168 8 6 0 -1.008881 -0.266443 -0.288521 9 6 0 -1.375019 -1.046590 -1.380706 10 6 0 -0.518659 -1.164236 -2.468646 11 6 0 0.703889 -0.496514 -2.457807 12 6 0 1.067785 0.279276 -1.365966 13 1 0 2.013269 0.807866 -1.378545 14 1 0 1.373538 -0.578363 -3.305759 15 1 0 -0.801036 -1.768850 -3.322196 16 1 0 -2.329494 -1.559378 -1.380521 17 1 0 -1.683324 -0.174429 0.555785 18 1 0 2.745445 1.094153 0.823587 19 1 0 2.126997 1.614781 2.376046 20 35 0 0.468148 3.203984 0.577690 21 1 0 -0.187030 1.072866 1.688187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499701 0.000000 3 C 2.571824 1.525233 0.000000 4 C 3.092435 2.534170 1.533724 0.000000 5 H 4.094407 3.478230 2.167716 1.091966 0.000000 6 H 3.444834 2.801568 2.182555 1.093419 1.764131 7 H 2.796285 2.811048 2.187525 1.091772 1.766291 8 C 1.395800 2.501734 3.688083 3.860928 4.929295 9 C 2.424364 3.789270 4.856186 4.868786 5.874136 10 C 2.802459 4.301709 5.163338 5.219844 6.106340 11 C 2.420359 3.805783 4.436764 4.682645 5.458451 12 C 1.398096 2.533663 3.121476 3.627162 4.429195 13 H 2.153247 2.750653 2.939103 3.658730 4.264983 14 H 3.398984 4.674684 5.120596 5.371478 6.010600 15 H 3.885896 5.385114 6.214284 6.188215 7.030673 16 H 3.402103 4.647769 5.755586 5.654521 6.668280 17 H 2.147664 2.691691 3.930027 4.048956 5.137556 18 H 2.838773 2.157850 1.092125 2.138630 2.467793 19 H 3.477260 2.137425 1.091584 2.190856 2.518025 20 Br 2.936564 2.033836 2.904416 4.326739 5.067415 21 H 2.103212 1.087409 2.155148 2.800126 3.787197 6 7 8 9 10 6 H 0.000000 7 H 1.766798 0.000000 8 C 3.884089 3.446483 0.000000 9 C 4.961483 4.204996 1.391242 0.000000 10 C 5.571202 4.412603 2.408172 1.389534 0.000000 11 C 5.278227 3.925768 2.773502 2.405117 1.393053 12 C 4.283929 3.102924 2.402340 2.779466 2.411729 13 H 4.502814 3.288613 3.387577 3.862578 3.389420 14 H 6.085901 4.581000 3.857063 3.388160 2.150445 15 H 6.531888 5.309057 3.391696 2.149534 1.083439 16 H 5.586078 4.999291 2.146663 1.083500 2.149250 17 H 3.784659 3.837206 1.084524 2.146093 3.388708 18 H 3.060826 2.498363 4.145235 5.140031 5.156888 19 H 2.561386 3.100707 4.524672 5.784480 6.180087 20 Br 4.632198 4.727597 3.869858 5.029907 5.416207 21 H 2.626947 3.189170 2.525186 3.914271 4.732216 11 12 13 14 15 11 C 0.000000 12 C 1.387943 0.000000 13 H 2.140254 1.083285 0.000000 14 H 1.083583 2.142855 2.458667 0.000000 15 H 2.151931 3.393250 4.282237 2.479173 0.000000 16 H 3.389932 3.862947 4.946052 4.287351 2.479952 17 H 3.858012 3.386380 4.286179 4.941567 4.284780 18 H 4.179201 2.876232 2.338253 4.661645 6.161317 19 H 5.463418 4.111953 3.842004 6.136814 7.245156 20 Br 4.792025 3.562483 3.457693 5.496095 6.445853 21 H 4.521721 3.395909 3.783700 5.486477 5.792779 16 17 18 19 20 16 H 0.000000 17 H 2.466758 0.000000 18 H 6.136312 4.614652 0.000000 19 H 6.636821 4.586193 1.750332 0.000000 20 Br 5.860973 4.005370 3.114151 2.917435 0.000000 21 H 4.575568 2.253214 3.057352 2.474176 2.490809 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3640803 0.5886971 0.4880899 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 740.2589184333 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.29D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.006716 0.032191 0.028419 Rot= 1.000000 -0.000490 -0.000455 0.000163 Ang= -0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83641993 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001419747 0.003146081 -0.002877800 2 6 -0.003077171 -0.003384450 0.003109254 3 6 0.002022801 -0.001551707 -0.005659649 4 6 -0.001288031 0.000990348 0.004172156 5 1 -0.000002858 0.000090196 0.000123307 6 1 0.000094311 -0.000647285 0.000105730 7 1 0.000048513 0.000884636 0.000199326 8 6 0.000008920 0.000192020 -0.000083532 9 6 0.000060592 -0.000068462 0.000150279 10 6 0.000098758 0.000051141 0.000014995 11 6 0.000144881 -0.000125246 -0.000177409 12 6 -0.000405711 0.000233740 -0.000287659 13 1 0.000113208 0.000081760 0.000142014 14 1 -0.000017200 -0.000034494 -0.000024149 15 1 -0.000004975 0.000013354 0.000005865 16 1 0.000008103 0.000003677 0.000011828 17 1 -0.000045093 0.000022920 -0.000018402 18 1 -0.000378364 0.003030007 -0.000824379 19 1 0.000239890 -0.002582291 0.001451172 20 35 0.000103434 -0.002415130 -0.001541485 21 1 0.000856246 0.002069184 0.002008538 ------------------------------------------------------------------- Cartesian Forces: Max 0.005659649 RMS 0.001528864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004226513 RMS 0.000993801 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 51 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00252 0.00300 0.01482 0.01652 0.02011 Eigenvalues --- 0.02059 0.02185 0.02244 0.02314 0.02580 Eigenvalues --- 0.02714 0.02858 0.03477 0.04164 0.05222 Eigenvalues --- 0.05338 0.05547 0.07597 0.09927 0.10888 Eigenvalues --- 0.11922 0.12272 0.12637 0.13178 0.14449 Eigenvalues --- 0.14765 0.15755 0.15863 0.16207 0.17518 Eigenvalues --- 0.20748 0.21344 0.21769 0.22109 0.22652 Eigenvalues --- 0.22876 0.27398 0.29382 0.31553 0.32919 Eigenvalues --- 0.33945 0.34467 0.34588 0.34876 0.35157 Eigenvalues --- 0.35298 0.35432 0.35574 0.35587 0.35653 Eigenvalues --- 0.35932 0.42491 0.42565 0.44841 0.47234 Eigenvalues --- 0.483281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.47006411D-04 EMin= 2.52089525D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02554019 RMS(Int)= 0.00045936 Iteration 2 RMS(Cart)= 0.00055724 RMS(Int)= 0.00010172 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00010172 Iteration 1 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000224 Iteration 4 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000247 Iteration 5 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83402 0.00029 0.00000 0.00019 0.00019 2.83421 R2 2.63768 -0.00016 0.00000 -0.00048 -0.00048 2.63719 R3 2.64202 0.00008 0.00000 -0.00012 -0.00012 2.64190 R4 2.88227 0.00044 0.00000 0.00023 0.00023 2.88250 R5 3.84339 -0.00210 0.00000 -0.00520 -0.00520 3.83819 R6 2.05491 0.00050 0.00000 0.00056 0.00056 2.05547 R7 2.89832 0.00005 0.00000 -0.00056 -0.00056 2.89776 R8 2.06382 0.00079 0.00000 0.00097 0.00097 2.06479 R9 2.06279 -0.00054 0.00000 0.00034 0.00034 2.06314 R10 2.06352 0.00003 0.00000 0.00003 0.00003 2.06354 R11 2.06626 0.00015 0.00000 -0.00003 -0.00003 2.06623 R12 2.06315 -0.00072 0.00000 -0.00173 -0.00173 2.06142 R13 2.62907 -0.00005 0.00000 0.00004 0.00004 2.62910 R14 2.04945 0.00002 0.00000 -0.00007 -0.00007 2.04938 R15 2.62584 0.00012 0.00000 0.00000 0.00000 2.62584 R16 2.04752 -0.00001 0.00000 0.00000 0.00000 2.04752 R17 2.63249 -0.00006 0.00000 0.00007 0.00007 2.63256 R18 2.04740 -0.00001 0.00000 0.00002 0.00002 2.04742 R19 2.62283 0.00008 0.00000 -0.00006 -0.00006 2.62277 R20 2.04767 0.00001 0.00000 -0.00009 -0.00009 2.04758 R21 2.04711 0.00014 0.00000 0.00029 0.00029 2.04740 A1 2.08560 0.00014 0.00000 0.00057 0.00057 2.08617 A2 2.12747 -0.00015 0.00000 -0.00114 -0.00114 2.12633 A3 2.06996 0.00001 0.00000 0.00058 0.00058 2.07055 A4 2.03272 0.00105 0.00000 0.00423 0.00397 2.03668 A5 1.94640 -0.00382 0.00000 -0.02975 -0.02973 1.91668 A6 1.87982 0.00283 0.00000 0.03044 0.03040 1.91022 A7 1.89440 0.00121 0.00000 -0.00365 -0.00385 1.89055 A8 1.92030 -0.00168 0.00000 -0.00046 -0.00078 1.91951 A9 1.77228 0.00027 0.00000 -0.00103 -0.00079 1.77149 A10 1.95264 0.00140 0.00000 0.00796 0.00772 1.96035 A11 1.91916 -0.00199 0.00000 -0.00470 -0.00515 1.91402 A12 1.89182 0.00113 0.00000 -0.00022 -0.00035 1.89147 A13 1.88291 0.00273 0.00000 0.03406 0.03408 1.91699 A14 1.95530 -0.00352 0.00000 -0.03400 -0.03387 1.92143 A15 1.85973 0.00015 0.00000 -0.00349 -0.00319 1.85654 A16 1.92262 -0.00011 0.00000 -0.00187 -0.00187 1.92076 A17 1.94170 0.00112 0.00000 0.00203 0.00203 1.94373 A18 1.95041 -0.00097 0.00000 0.00001 0.00001 1.95042 A19 1.87892 -0.00035 0.00000 -0.00088 -0.00088 1.87805 A20 1.88435 0.00037 0.00000 0.00117 0.00117 1.88552 A21 1.88331 -0.00006 0.00000 -0.00049 -0.00049 1.88282 A22 2.10988 -0.00007 0.00000 -0.00065 -0.00065 2.10922 A23 2.08460 0.00006 0.00000 0.00064 0.00064 2.08524 A24 2.08871 0.00001 0.00000 0.00001 0.00001 2.08873 A25 2.09432 0.00007 0.00000 0.00024 0.00024 2.09456 A26 2.09104 -0.00005 0.00000 0.00041 0.00041 2.09145 A27 2.09783 -0.00002 0.00000 -0.00065 -0.00065 2.09717 A28 2.08770 0.00006 0.00000 0.00029 0.00029 2.08799 A29 2.09838 -0.00003 0.00000 -0.00024 -0.00024 2.09814 A30 2.09711 -0.00002 0.00000 -0.00006 -0.00006 2.09705 A31 2.09917 -0.00020 0.00000 -0.00060 -0.00060 2.09857 A32 2.09446 0.00005 0.00000 0.00003 0.00003 2.09449 A33 2.08954 0.00014 0.00000 0.00057 0.00057 2.09011 A34 2.10532 0.00013 0.00000 0.00014 0.00014 2.10546 A35 2.09202 -0.00020 0.00000 -0.00175 -0.00175 2.09027 A36 2.08568 0.00008 0.00000 0.00165 0.00165 2.08733 D1 2.23452 0.00051 0.00000 0.01665 0.01670 2.25122 D2 -1.86142 -0.00032 0.00000 -0.01137 -0.01118 -1.87261 D3 0.06877 -0.00033 0.00000 -0.01067 -0.01091 0.05785 D4 -0.88799 0.00045 0.00000 0.01588 0.01593 -0.87205 D5 1.29926 -0.00037 0.00000 -0.01214 -0.01195 1.28731 D6 -3.05374 -0.00038 0.00000 -0.01144 -0.01168 -3.06542 D7 -3.11558 0.00008 0.00000 0.00001 0.00001 -3.11557 D8 0.02683 0.00002 0.00000 -0.00076 -0.00076 0.02607 D9 0.00756 0.00013 0.00000 0.00073 0.00073 0.00829 D10 -3.13322 0.00007 0.00000 -0.00004 -0.00004 -3.13326 D11 3.11711 -0.00006 0.00000 -0.00049 -0.00049 3.11662 D12 -0.04395 0.00003 0.00000 0.00164 0.00163 -0.04231 D13 -0.00556 -0.00012 0.00000 -0.00125 -0.00125 -0.00681 D14 3.11657 -0.00003 0.00000 0.00088 0.00087 3.11744 D15 -1.04720 -0.00423 0.00000 0.00000 0.00001 -1.04719 D16 1.04475 -0.00122 0.00000 0.04487 0.04482 1.08957 D17 3.07140 -0.00150 0.00000 0.03798 0.03800 3.10940 D18 3.02270 -0.00089 0.00000 0.04056 0.04059 3.06329 D19 -1.16853 0.00211 0.00000 0.08543 0.08540 -1.08313 D20 0.85812 0.00184 0.00000 0.07855 0.07859 0.93671 D21 1.09765 -0.00101 0.00000 0.04387 0.04386 1.14151 D22 -3.09359 0.00200 0.00000 0.08874 0.08867 -3.00492 D23 -1.06694 0.00172 0.00000 0.08186 0.08186 -0.98508 D24 -3.13236 -0.00001 0.00000 0.03171 0.03181 -3.10055 D25 -1.05016 0.00019 0.00000 0.03069 0.03079 -1.01937 D26 1.05619 0.00023 0.00000 0.03149 0.03158 1.08778 D27 1.03775 -0.00021 0.00000 0.01003 0.00981 1.04756 D28 3.11995 -0.00000 0.00000 0.00902 0.00879 3.12874 D29 -1.05689 0.00003 0.00000 0.00981 0.00959 -1.04730 D30 -1.00379 -0.00009 0.00000 0.01254 0.01267 -0.99112 D31 1.07841 0.00012 0.00000 0.01152 0.01165 1.09006 D32 -3.09842 0.00016 0.00000 0.01232 0.01244 -3.08598 D33 -0.00429 -0.00007 0.00000 -0.00003 -0.00003 -0.00431 D34 3.13951 -0.00005 0.00000 0.00080 0.00080 3.14030 D35 3.13649 -0.00001 0.00000 0.00074 0.00074 3.13723 D36 -0.00290 0.00001 0.00000 0.00156 0.00156 -0.00134 D37 -0.00110 -0.00001 0.00000 -0.00018 -0.00018 -0.00128 D38 -3.13900 0.00001 0.00000 0.00011 0.00011 -3.13890 D39 3.13828 -0.00002 0.00000 -0.00100 -0.00100 3.13728 D40 0.00038 -0.00001 0.00000 -0.00072 -0.00072 -0.00034 D41 0.00307 0.00001 0.00000 -0.00033 -0.00033 0.00274 D42 -3.13425 0.00001 0.00000 -0.00049 -0.00050 -3.13474 D43 3.14098 -0.00000 0.00000 -0.00062 -0.00062 3.14036 D44 0.00365 -0.00001 0.00000 -0.00078 -0.00078 0.00287 D45 0.00031 0.00005 0.00000 0.00106 0.00106 0.00137 D46 -3.12189 -0.00004 0.00000 -0.00102 -0.00102 -3.12291 D47 3.13764 0.00005 0.00000 0.00122 0.00122 3.13886 D48 0.01544 -0.00004 0.00000 -0.00086 -0.00086 0.01458 Item Value Threshold Converged? Maximum Force 0.002247 0.000450 NO RMS Force 0.000712 0.000300 NO Maximum Displacement 0.113855 0.001800 NO RMS Displacement 0.025439 0.001200 NO Predicted change in Energy=-4.943249D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.208951 0.395580 -0.261061 2 6 0 0.588032 1.196162 0.949217 3 6 0 1.956056 0.909051 1.559777 4 6 0 2.094887 -0.547493 2.018694 5 1 0 3.069613 -0.701424 2.486278 6 1 0 1.329942 -0.807705 2.755361 7 1 0 2.006890 -1.244412 1.184109 8 6 0 -1.020865 -0.263294 -0.292373 9 6 0 -1.387207 -1.038500 -1.388027 10 6 0 -0.526517 -1.160319 -2.472087 11 6 0 0.700882 -0.501623 -2.454510 12 6 0 1.064594 0.269685 -1.359480 13 1 0 2.014069 0.791514 -1.364217 14 1 0 1.373955 -0.587280 -3.299306 15 1 0 -0.809502 -1.761131 -3.328126 16 1 0 -2.345607 -1.543873 -1.394413 17 1 0 -1.698508 -0.168678 0.549027 18 1 0 2.739031 1.145760 0.835359 19 1 0 2.104322 1.584243 2.404813 20 35 0 0.482272 3.179374 0.523785 21 1 0 -0.185730 1.095390 1.707006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499802 0.000000 3 C 2.575166 1.525355 0.000000 4 C 3.105386 2.540616 1.533428 0.000000 5 H 4.115176 3.481614 2.166113 1.091980 0.000000 6 H 3.435596 2.797869 2.183734 1.093403 1.763564 7 H 2.830313 2.832797 2.186576 1.090858 1.766313 8 C 1.395543 2.502020 3.696879 3.889693 4.964360 9 C 2.423707 3.789194 4.864146 4.896102 5.914990 10 C 2.801851 4.301225 5.167338 5.235878 6.142321 11 C 2.420370 3.805334 4.436211 4.685607 5.482900 12 C 1.398034 2.532894 3.118582 3.625099 4.444436 13 H 2.152248 2.747599 2.926930 3.639170 4.262552 14 H 3.399144 4.674215 5.117473 5.366791 6.030030 15 H 3.885298 5.384640 6.218503 6.204585 7.069498 16 H 3.401724 4.648293 5.766141 5.688590 6.715213 17 H 2.147796 2.692806 3.941948 4.085739 5.174141 18 H 2.857658 2.154600 1.092640 2.163865 2.499382 19 H 3.480264 2.137406 1.091766 2.166443 2.482478 20 Br 2.905202 2.031085 2.898221 4.327218 5.060267 21 H 2.125746 1.087707 2.154912 2.827972 3.799087 6 7 8 9 10 6 H 0.000000 7 H 1.765731 0.000000 8 C 3.887334 3.508545 0.000000 9 C 4.960225 4.263587 1.391261 0.000000 10 C 5.558506 4.448931 2.408357 1.389537 0.000000 11 C 5.256631 3.936616 2.774175 2.405356 1.393089 12 C 4.261818 3.106486 2.402482 2.779116 2.411314 13 H 4.471740 3.261750 3.387078 3.862408 3.389927 14 H 6.058838 4.575307 3.857690 3.388303 2.150455 15 H 6.518823 5.344092 3.391752 2.149400 1.083448 16 H 5.592157 5.067808 2.146932 1.083500 2.148856 17 H 3.801023 3.910308 1.084485 2.146084 3.388812 18 H 3.080254 2.524001 4.170615 5.171100 5.188545 19 H 2.538496 3.082353 4.522720 5.784046 6.183695 20 Br 4.647072 4.725502 3.844151 4.994041 5.368971 21 H 2.649166 3.248950 2.557536 3.946678 4.761216 11 12 13 14 15 11 C 0.000000 12 C 1.387909 0.000000 13 H 2.141356 1.083436 0.000000 14 H 1.083533 2.143132 2.460770 0.000000 15 H 2.151935 3.392936 4.283164 2.479162 0.000000 16 H 3.389865 3.862600 4.945879 4.287053 2.479126 17 H 3.858648 3.386634 4.285523 4.942157 4.284688 18 H 4.206086 2.896302 2.342903 4.686396 6.194894 19 H 5.471152 4.120559 3.852552 6.147025 7.249034 20 Br 4.740018 3.514553 3.407761 5.440478 6.396444 21 H 4.544750 3.412981 3.789970 5.507010 5.822488 16 17 18 19 20 16 H 0.000000 17 H 2.467156 0.000000 18 H 6.169242 4.636969 0.000000 19 H 6.634839 4.580195 1.748803 0.000000 20 Br 5.829704 3.995735 3.053788 2.951907 0.000000 21 H 4.609727 2.286325 3.052299 2.443409 2.487816 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3515864 0.5979320 0.4928686 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 741.9274311420 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.31D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.004087 -0.013141 -0.020023 Rot= 0.999990 0.003753 0.000402 0.002546 Ang= 0.52 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83692003 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000443210 0.000905587 -0.000568801 2 6 -0.001220181 -0.001011413 0.001422003 3 6 0.001071756 -0.000040144 -0.001728201 4 6 -0.000326558 0.000451353 0.001135578 5 1 0.000017123 -0.000008041 -0.000008239 6 1 -0.000000418 -0.000042703 -0.000023720 7 1 -0.000032462 -0.000000926 -0.000098865 8 6 0.000011724 -0.000068159 -0.000020720 9 6 -0.000016225 -0.000019449 -0.000097184 10 6 -0.000007159 0.000007066 -0.000019610 11 6 0.000013343 0.000013023 0.000032926 12 6 0.000037240 0.000074778 0.000061499 13 1 0.000023499 -0.000046812 -0.000082703 14 1 0.000019235 0.000015131 -0.000018494 15 1 0.000009096 0.000001427 0.000012326 16 1 0.000001372 -0.000005621 0.000065546 17 1 -0.000002802 0.000045688 0.000009910 18 1 -0.000006898 -0.000005860 0.000003340 19 1 -0.000096911 -0.000233803 0.000079468 20 35 0.000010372 -0.000132314 -0.000166118 21 1 0.000051641 0.000101191 0.000010058 ------------------------------------------------------------------- Cartesian Forces: Max 0.001728201 RMS 0.000432754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001055385 RMS 0.000184965 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 51 out of 61 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= -5.00D-04 DEPred=-4.94D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 1.4283D+00 6.3001D-01 Trust test= 1.01D+00 RLast= 2.10D-01 DXMaxT set to 8.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00254 0.00300 0.01487 0.01653 0.02011 Eigenvalues --- 0.02057 0.02185 0.02244 0.02314 0.02580 Eigenvalues --- 0.02714 0.02858 0.03468 0.04161 0.05197 Eigenvalues --- 0.05335 0.05540 0.07621 0.09970 0.10843 Eigenvalues --- 0.11858 0.12316 0.12638 0.13178 0.14475 Eigenvalues --- 0.14764 0.15736 0.15863 0.16162 0.17435 Eigenvalues --- 0.20789 0.21330 0.21756 0.22092 0.22702 Eigenvalues --- 0.22901 0.27387 0.29379 0.31547 0.32906 Eigenvalues --- 0.33938 0.34465 0.34588 0.34875 0.35150 Eigenvalues --- 0.35297 0.35431 0.35573 0.35587 0.35653 Eigenvalues --- 0.35929 0.42493 0.42559 0.44841 0.47232 Eigenvalues --- 0.483281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.86478352D-06 EMin= 2.53992489D-03 Quartic linear search produced a step of 0.05724. Iteration 1 RMS(Cart)= 0.00246725 RMS(Int)= 0.00000706 Iteration 2 RMS(Cart)= 0.00000414 RMS(Int)= 0.00000617 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000617 Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83421 -0.00012 0.00001 -0.00028 -0.00027 2.83394 R2 2.63719 0.00000 -0.00003 -0.00002 -0.00005 2.63715 R3 2.64190 0.00005 -0.00001 0.00019 0.00018 2.64208 R4 2.88250 0.00028 0.00001 0.00124 0.00126 2.88376 R5 3.83819 -0.00009 -0.00030 -0.00026 -0.00056 3.83763 R6 2.05547 -0.00004 0.00003 -0.00026 -0.00023 2.05524 R7 2.89776 -0.00011 -0.00003 -0.00030 -0.00033 2.89743 R8 2.06479 -0.00001 0.00006 -0.00024 -0.00019 2.06460 R9 2.06314 -0.00010 0.00002 -0.00033 -0.00031 2.06283 R10 2.06354 0.00001 0.00000 0.00008 0.00008 2.06362 R11 2.06623 -0.00001 -0.00000 -0.00006 -0.00006 2.06617 R12 2.06142 0.00008 -0.00010 0.00038 0.00028 2.06170 R13 2.62910 0.00002 0.00000 0.00012 0.00012 2.62923 R14 2.04938 0.00001 -0.00000 0.00006 0.00005 2.04943 R15 2.62584 0.00001 0.00000 -0.00006 -0.00006 2.62578 R16 2.04752 0.00000 0.00000 0.00001 0.00001 2.04753 R17 2.63256 0.00002 0.00000 0.00011 0.00012 2.63267 R18 2.04742 -0.00001 0.00000 -0.00005 -0.00005 2.04737 R19 2.62277 -0.00002 -0.00000 -0.00009 -0.00010 2.62267 R20 2.04758 0.00002 -0.00001 0.00008 0.00008 2.04766 R21 2.04740 -0.00000 0.00002 -0.00003 -0.00001 2.04738 A1 2.08617 0.00007 0.00003 0.00031 0.00034 2.08651 A2 2.12633 -0.00006 -0.00007 -0.00020 -0.00026 2.12606 A3 2.07055 -0.00001 0.00003 -0.00012 -0.00009 2.07046 A4 2.03668 -0.00012 0.00023 -0.00144 -0.00123 2.03545 A5 1.91668 -0.00055 -0.00170 -0.00061 -0.00232 1.91436 A6 1.91022 0.00048 0.00174 0.00030 0.00204 1.91225 A7 1.89055 0.00014 -0.00022 0.00036 0.00013 1.89068 A8 1.91951 0.00004 -0.00004 0.00088 0.00082 1.92033 A9 1.77149 0.00002 -0.00005 0.00083 0.00080 1.77229 A10 1.96035 0.00007 0.00044 -0.00042 0.00001 1.96036 A11 1.91402 -0.00002 -0.00029 0.00068 0.00036 1.91438 A12 1.89147 0.00003 -0.00002 -0.00053 -0.00056 1.89091 A13 1.91699 0.00036 0.00195 -0.00104 0.00091 1.91790 A14 1.92143 -0.00051 -0.00194 -0.00019 -0.00213 1.91931 A15 1.85654 0.00007 -0.00018 0.00163 0.00146 1.85800 A16 1.92076 0.00002 -0.00011 0.00029 0.00018 1.92094 A17 1.94373 0.00007 0.00012 0.00043 0.00054 1.94427 A18 1.95042 -0.00012 0.00000 -0.00065 -0.00065 1.94977 A19 1.87805 -0.00001 -0.00005 0.00021 0.00016 1.87821 A20 1.88552 0.00004 0.00007 -0.00007 -0.00000 1.88551 A21 1.88282 0.00000 -0.00003 -0.00020 -0.00022 1.88259 A22 2.10922 0.00002 -0.00004 0.00018 0.00014 2.10937 A23 2.08524 -0.00004 0.00004 -0.00032 -0.00029 2.08495 A24 2.08873 0.00002 0.00000 0.00014 0.00014 2.08887 A25 2.09456 -0.00001 0.00001 -0.00008 -0.00006 2.09450 A26 2.09145 -0.00005 0.00002 -0.00047 -0.00045 2.09100 A27 2.09717 0.00007 -0.00004 0.00055 0.00051 2.09769 A28 2.08799 -0.00000 0.00002 -0.00010 -0.00008 2.08791 A29 2.09814 0.00000 -0.00001 0.00013 0.00011 2.09825 A30 2.09705 -0.00000 -0.00000 -0.00003 -0.00003 2.09702 A31 2.09857 0.00002 -0.00003 0.00020 0.00017 2.09874 A32 2.09449 0.00000 0.00000 -0.00001 -0.00000 2.09449 A33 2.09011 -0.00002 0.00003 -0.00020 -0.00016 2.08995 A34 2.10546 -0.00002 0.00001 -0.00009 -0.00008 2.10537 A35 2.09027 0.00011 -0.00010 0.00082 0.00072 2.09099 A36 2.08733 -0.00009 0.00009 -0.00074 -0.00064 2.08669 D1 2.25122 0.00024 0.00096 -0.00324 -0.00228 2.24894 D2 -1.87261 -0.00013 -0.00064 -0.00438 -0.00500 -1.87761 D3 0.05785 -0.00014 -0.00062 -0.00356 -0.00420 0.05365 D4 -0.87205 0.00024 0.00091 -0.00259 -0.00168 -0.87373 D5 1.28731 -0.00013 -0.00068 -0.00372 -0.00440 1.28291 D6 -3.06542 -0.00014 -0.00067 -0.00291 -0.00359 -3.06901 D7 -3.11557 0.00001 0.00000 0.00048 0.00048 -3.11510 D8 0.02607 0.00001 -0.00004 0.00094 0.00090 0.02697 D9 0.00829 0.00000 0.00004 -0.00016 -0.00012 0.00817 D10 -3.13326 0.00001 -0.00000 0.00031 0.00031 -3.13295 D11 3.11662 0.00000 -0.00003 -0.00027 -0.00029 3.11633 D12 -0.04231 0.00000 0.00009 -0.00049 -0.00040 -0.04271 D13 -0.00681 0.00000 -0.00007 0.00038 0.00030 -0.00650 D14 3.11744 0.00000 0.00005 0.00015 0.00020 3.11764 D15 -1.04719 -0.00106 0.00000 0.00000 0.00000 -1.04719 D16 1.08957 -0.00057 0.00257 -0.00113 0.00143 1.09100 D17 3.10940 -0.00048 0.00218 0.00088 0.00306 3.11246 D18 3.06329 -0.00034 0.00232 0.00160 0.00393 3.06722 D19 -1.08313 0.00015 0.00489 0.00047 0.00535 -1.07778 D20 0.93671 0.00024 0.00450 0.00248 0.00698 0.94369 D21 1.14151 -0.00045 0.00251 0.00002 0.00253 1.14404 D22 -3.00492 0.00003 0.00508 -0.00111 0.00396 -3.00096 D23 -0.98508 0.00012 0.00469 0.00090 0.00559 -0.97949 D24 -3.10055 0.00016 0.00182 -0.00183 -0.00000 -3.10055 D25 -1.01937 0.00020 0.00176 -0.00111 0.00066 -1.01871 D26 1.08778 0.00018 0.00181 -0.00151 0.00030 1.08808 D27 1.04756 -0.00012 0.00056 -0.00167 -0.00112 1.04644 D28 3.12874 -0.00007 0.00050 -0.00095 -0.00046 3.12828 D29 -1.04730 -0.00010 0.00055 -0.00135 -0.00082 -1.04812 D30 -0.99112 -0.00011 0.00072 -0.00292 -0.00219 -0.99331 D31 1.09006 -0.00006 0.00067 -0.00220 -0.00152 1.08854 D32 -3.08598 -0.00009 0.00071 -0.00260 -0.00188 -3.08786 D33 -0.00431 -0.00001 -0.00000 -0.00007 -0.00007 -0.00439 D34 3.14030 -0.00002 0.00005 -0.00055 -0.00051 3.13980 D35 3.13723 -0.00001 0.00004 -0.00054 -0.00050 3.13673 D36 -0.00134 -0.00002 0.00009 -0.00102 -0.00093 -0.00227 D37 -0.00128 0.00000 -0.00001 0.00009 0.00007 -0.00121 D38 -3.13890 -0.00000 0.00001 -0.00025 -0.00024 -3.13914 D39 3.13728 0.00001 -0.00006 0.00057 0.00051 3.13779 D40 -0.00034 0.00001 -0.00004 0.00023 0.00019 -0.00015 D41 0.00274 0.00000 -0.00002 0.00013 0.00011 0.00285 D42 -3.13474 0.00000 -0.00003 0.00015 0.00012 -3.13462 D43 3.14036 0.00001 -0.00004 0.00047 0.00043 3.14079 D44 0.00287 0.00001 -0.00004 0.00049 0.00044 0.00332 D45 0.00137 -0.00001 0.00006 -0.00037 -0.00031 0.00106 D46 -3.12291 -0.00001 -0.00006 -0.00016 -0.00021 -3.12313 D47 3.13886 -0.00000 0.00007 -0.00039 -0.00032 3.13854 D48 0.01458 -0.00001 -0.00005 -0.00018 -0.00023 0.01436 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.011699 0.001800 NO RMS Displacement 0.002468 0.001200 NO Predicted change in Energy=-2.917818D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.208514 0.396563 -0.260536 2 6 0 0.587504 1.197272 0.949509 3 6 0 1.956106 0.908311 1.559566 4 6 0 2.093463 -0.548319 2.018072 5 1 0 3.068248 -0.703675 2.485165 6 1 0 1.328430 -0.808523 2.754604 7 1 0 2.004418 -1.244503 1.182794 8 6 0 -1.020286 -0.264173 -0.291378 9 6 0 -1.386055 -1.040023 -1.386850 10 6 0 -0.525724 -1.160528 -2.471299 11 6 0 0.700732 -0.499934 -2.454191 12 6 0 1.063969 0.271774 -1.359351 13 1 0 2.012901 0.794565 -1.365162 14 1 0 1.373556 -0.584427 -3.299353 15 1 0 -0.807987 -1.761935 -3.327128 16 1 0 -2.343621 -1.547000 -1.392084 17 1 0 -1.697733 -0.170079 0.550276 18 1 0 2.739243 1.145492 0.835629 19 1 0 2.103718 1.581170 2.406366 20 35 0 0.486411 3.179021 0.517594 21 1 0 -0.186248 1.099979 1.707586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499659 0.000000 3 C 2.574633 1.526021 0.000000 4 C 3.104496 2.541029 1.533254 0.000000 5 H 4.114301 3.482230 2.166123 1.092023 0.000000 6 H 3.434751 2.798312 2.183944 1.093371 1.763676 7 H 2.828705 2.832725 2.186070 1.091005 1.766465 8 C 1.395519 2.502121 3.695893 3.887125 4.961699 9 C 2.423842 3.789326 4.862860 4.893089 5.911551 10 C 2.801983 4.301212 5.165989 5.233488 6.139371 11 C 2.420352 3.805062 4.435015 4.684355 5.481229 12 C 1.398131 2.532667 3.117878 3.624832 4.443978 13 H 2.152769 2.748023 2.927490 3.640894 4.264211 14 H 3.399128 4.673880 5.116319 5.366059 6.028835 15 H 3.885405 5.384601 6.216929 6.201810 7.065965 16 H 3.401651 4.648180 5.764411 5.684562 6.710632 17 H 2.147621 2.692832 3.941082 4.082972 5.171372 18 H 2.857807 2.155373 1.092540 2.164302 2.499726 19 H 3.479578 2.137456 1.091604 2.164625 2.481338 20 Br 2.902548 2.030788 2.898591 4.327484 5.060883 21 H 2.127002 1.087584 2.155998 2.830260 3.801254 6 7 8 9 10 6 H 0.000000 7 H 1.765680 0.000000 8 C 3.884687 3.504721 0.000000 9 C 4.957183 4.259130 1.391326 0.000000 10 C 5.556244 4.445342 2.408340 1.389504 0.000000 11 C 5.255547 3.934671 2.774031 2.405325 1.393151 12 C 4.261644 3.105808 2.402483 2.779241 2.411439 13 H 4.473350 3.263426 3.387353 3.862522 3.389770 14 H 6.058271 4.574202 3.857584 3.388316 2.150542 15 H 6.516190 5.340108 3.391776 2.149418 1.083424 16 H 5.587873 5.062306 2.146721 1.083507 2.149143 17 H 3.797938 3.906455 1.084513 2.146253 3.388880 18 H 3.080752 2.524395 4.170295 5.170490 5.187823 19 H 2.536330 3.080815 4.521340 5.782530 6.182434 20 Br 4.649055 4.723812 3.844497 4.993332 5.365593 21 H 2.651956 3.251311 2.559764 3.949010 4.763215 11 12 13 14 15 11 C 0.000000 12 C 1.387857 0.000000 13 H 2.140910 1.083428 0.000000 14 H 1.083573 2.143019 2.459974 0.000000 15 H 2.151952 3.392983 4.282804 2.479199 0.000000 16 H 3.390059 3.862729 4.946001 4.287380 2.479670 17 H 3.858530 3.386577 4.285819 4.942078 4.284847 18 H 4.205457 2.896181 2.343972 4.685701 6.193910 19 H 5.470318 4.120222 3.853755 6.146396 7.247575 20 Br 4.734147 3.508359 3.400085 5.433199 6.392996 21 H 4.546080 3.413953 3.790952 5.508144 5.824557 16 17 18 19 20 16 H 0.000000 17 H 2.466950 0.000000 18 H 6.168284 4.636692 0.000000 19 H 6.632684 4.578534 1.749549 0.000000 20 Br 5.830199 3.998503 3.051498 2.955718 0.000000 21 H 4.611801 2.288450 3.053011 2.442086 2.488165 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3512829 0.5986160 0.4933237 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 742.0888928484 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.30D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.000733 0.000827 -0.001761 Rot= 1.000000 0.000525 0.000099 0.000472 Ang= 0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83692291 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000380758 0.000680342 -0.000572537 2 6 -0.000676800 -0.000921833 0.001132310 3 6 0.000590927 -0.000016261 -0.001429240 4 6 -0.000284288 0.000224125 0.000851462 5 1 -0.000012598 0.000007097 -0.000013633 6 1 -0.000011984 0.000003444 -0.000007125 7 1 -0.000001170 -0.000010243 -0.000001645 8 6 0.000017039 -0.000000212 0.000000443 9 6 -0.000006143 -0.000006149 -0.000024227 10 6 0.000004062 -0.000001299 0.000002916 11 6 -0.000011496 -0.000011512 -0.000000280 12 6 0.000001214 0.000024032 0.000028776 13 1 0.000001089 -0.000010246 -0.000012009 14 1 -0.000000063 0.000004577 0.000000153 15 1 -0.000005551 0.000001825 -0.000002587 16 1 0.000006544 -0.000004646 0.000006483 17 1 -0.000000962 0.000008196 -0.000004513 18 1 -0.000009152 -0.000010820 0.000015093 19 1 0.000013430 0.000021429 0.000028728 20 35 0.000004503 0.000013944 0.000001549 21 1 0.000000643 0.000004212 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.001429240 RMS 0.000328049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000862067 RMS 0.000142442 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 51 out of 61 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= -2.88D-06 DEPred=-2.92D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-02 DXNew= 1.4283D+00 5.0473D-02 Trust test= 9.88D-01 RLast= 1.68D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00254 0.00297 0.01479 0.01653 0.02006 Eigenvalues --- 0.02053 0.02185 0.02244 0.02314 0.02580 Eigenvalues --- 0.02714 0.02859 0.03479 0.04182 0.05201 Eigenvalues --- 0.05347 0.05558 0.07601 0.09973 0.10838 Eigenvalues --- 0.11959 0.12290 0.12637 0.13163 0.14498 Eigenvalues --- 0.14740 0.15767 0.15863 0.16212 0.17404 Eigenvalues --- 0.20814 0.21304 0.21777 0.22091 0.22778 Eigenvalues --- 0.22922 0.27381 0.29373 0.31519 0.32946 Eigenvalues --- 0.33971 0.34534 0.34641 0.34900 0.35149 Eigenvalues --- 0.35297 0.35431 0.35574 0.35589 0.35652 Eigenvalues --- 0.35933 0.42494 0.42558 0.44859 0.47232 Eigenvalues --- 0.483401000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.38200136D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03284 -0.03284 Iteration 1 RMS(Cart)= 0.00039280 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83394 0.00000 -0.00001 -0.00001 -0.00002 2.83392 R2 2.63715 -0.00001 -0.00000 -0.00001 -0.00002 2.63713 R3 2.64208 -0.00001 0.00001 -0.00003 -0.00002 2.64206 R4 2.88376 -0.00001 0.00004 -0.00009 -0.00005 2.88371 R5 3.83763 0.00001 -0.00002 0.00019 0.00017 3.83780 R6 2.05524 -0.00000 -0.00001 0.00000 -0.00000 2.05523 R7 2.89743 0.00001 -0.00001 0.00003 0.00002 2.89745 R8 2.06460 -0.00002 -0.00001 -0.00003 -0.00004 2.06456 R9 2.06283 0.00004 -0.00001 0.00012 0.00011 2.06294 R10 2.06362 -0.00002 0.00000 -0.00006 -0.00005 2.06357 R11 2.06617 0.00000 -0.00000 0.00001 0.00001 2.06618 R12 2.06170 0.00001 0.00001 0.00002 0.00003 2.06173 R13 2.62923 0.00001 0.00000 0.00003 0.00004 2.62926 R14 2.04943 -0.00000 0.00000 -0.00001 -0.00001 2.04943 R15 2.62578 -0.00001 -0.00000 -0.00003 -0.00003 2.62575 R16 2.04753 -0.00000 0.00000 -0.00001 -0.00001 2.04752 R17 2.63267 -0.00000 0.00000 -0.00001 -0.00001 2.63267 R18 2.04737 0.00000 -0.00000 0.00001 0.00001 2.04738 R19 2.62267 0.00001 -0.00000 0.00003 0.00003 2.62270 R20 2.04766 -0.00000 0.00000 -0.00000 -0.00000 2.04766 R21 2.04738 -0.00000 -0.00000 -0.00001 -0.00001 2.04737 A1 2.08651 0.00000 0.00001 0.00002 0.00003 2.08654 A2 2.12606 0.00000 -0.00001 0.00001 -0.00000 2.12606 A3 2.07046 -0.00001 -0.00000 -0.00002 -0.00003 2.07043 A4 2.03545 0.00004 -0.00004 0.00016 0.00012 2.03557 A5 1.91436 -0.00033 -0.00008 0.00009 0.00001 1.91437 A6 1.91225 0.00030 0.00007 -0.00006 0.00001 1.91226 A7 1.89068 -0.00005 0.00000 -0.00011 -0.00010 1.89057 A8 1.92033 0.00002 0.00003 -0.00002 0.00000 1.92033 A9 1.77229 0.00000 0.00003 -0.00010 -0.00007 1.77221 A10 1.96036 0.00002 0.00000 0.00011 0.00011 1.96047 A11 1.91438 -0.00001 0.00001 -0.00001 0.00000 1.91438 A12 1.89091 0.00001 -0.00002 0.00007 0.00005 1.89096 A13 1.91790 0.00033 0.00003 -0.00011 -0.00008 1.91782 A14 1.91931 -0.00035 -0.00007 0.00003 -0.00004 1.91927 A15 1.85800 0.00000 0.00005 -0.00010 -0.00005 1.85795 A16 1.92094 -0.00001 0.00001 -0.00006 -0.00006 1.92088 A17 1.94427 -0.00001 0.00002 -0.00008 -0.00006 1.94421 A18 1.94977 0.00001 -0.00002 0.00008 0.00006 1.94982 A19 1.87821 0.00001 0.00001 0.00011 0.00011 1.87832 A20 1.88551 -0.00000 -0.00000 -0.00000 -0.00000 1.88551 A21 1.88259 -0.00000 -0.00001 -0.00003 -0.00004 1.88256 A22 2.10937 0.00001 0.00000 0.00004 0.00004 2.10941 A23 2.08495 -0.00001 -0.00001 -0.00002 -0.00003 2.08492 A24 2.08887 -0.00000 0.00000 -0.00002 -0.00001 2.08886 A25 2.09450 -0.00000 -0.00000 -0.00001 -0.00001 2.09448 A26 2.09100 -0.00000 -0.00001 -0.00001 -0.00003 2.09097 A27 2.09769 0.00000 0.00002 0.00002 0.00004 2.09773 A28 2.08791 -0.00001 -0.00000 -0.00003 -0.00003 2.08788 A29 2.09825 -0.00000 0.00000 -0.00002 -0.00001 2.09824 A30 2.09702 0.00001 -0.00000 0.00004 0.00004 2.09706 A31 2.09874 0.00001 0.00001 0.00004 0.00005 2.09879 A32 2.09449 -0.00000 -0.00000 0.00000 0.00000 2.09449 A33 2.08995 -0.00001 -0.00001 -0.00004 -0.00005 2.08990 A34 2.10537 -0.00000 -0.00000 -0.00002 -0.00002 2.10535 A35 2.09099 0.00002 0.00002 0.00009 0.00011 2.09110 A36 2.08669 -0.00001 -0.00002 -0.00007 -0.00009 2.08660 D1 2.24894 0.00021 -0.00007 -0.00046 -0.00053 2.24840 D2 -1.87761 -0.00010 -0.00016 -0.00041 -0.00057 -1.87818 D3 0.05365 -0.00011 -0.00014 -0.00051 -0.00065 0.05301 D4 -0.87373 0.00021 -0.00006 -0.00039 -0.00044 -0.87417 D5 1.28291 -0.00010 -0.00014 -0.00034 -0.00048 1.28243 D6 -3.06901 -0.00011 -0.00012 -0.00044 -0.00056 -3.06957 D7 -3.11510 0.00000 0.00002 0.00011 0.00013 -3.11497 D8 0.02697 0.00000 0.00003 0.00018 0.00021 0.02718 D9 0.00817 0.00000 -0.00000 0.00004 0.00004 0.00821 D10 -3.13295 0.00000 0.00001 0.00011 0.00012 -3.13283 D11 3.11633 0.00000 -0.00001 -0.00003 -0.00004 3.11629 D12 -0.04271 0.00000 -0.00001 -0.00001 -0.00003 -0.04274 D13 -0.00650 0.00000 0.00001 0.00004 0.00005 -0.00645 D14 3.11764 0.00000 0.00001 0.00006 0.00006 3.11771 D15 -1.04719 -0.00086 0.00000 0.00000 -0.00000 -1.04720 D16 1.09100 -0.00044 0.00005 -0.00007 -0.00003 1.09097 D17 3.11246 -0.00044 0.00010 -0.00016 -0.00006 3.11240 D18 3.06722 -0.00041 0.00013 -0.00015 -0.00002 3.06720 D19 -1.07778 0.00001 0.00018 -0.00022 -0.00005 -1.07782 D20 0.94369 0.00001 0.00023 -0.00031 -0.00008 0.94361 D21 1.14404 -0.00040 0.00008 0.00003 0.00011 1.14415 D22 -3.00096 0.00003 0.00013 -0.00004 0.00009 -3.00087 D23 -0.97949 0.00002 0.00018 -0.00013 0.00006 -0.97943 D24 -3.10055 0.00015 -0.00000 0.00032 0.00032 -3.10024 D25 -1.01871 0.00015 0.00002 0.00036 0.00038 -1.01833 D26 1.08808 0.00015 0.00001 0.00031 0.00032 1.08840 D27 1.04644 -0.00008 -0.00004 0.00033 0.00030 1.04673 D28 3.12828 -0.00008 -0.00001 0.00037 0.00036 3.12864 D29 -1.04812 -0.00008 -0.00003 0.00033 0.00030 -1.04781 D30 -0.99331 -0.00007 -0.00007 0.00050 0.00043 -0.99288 D31 1.08854 -0.00007 -0.00005 0.00054 0.00049 1.08903 D32 -3.08786 -0.00007 -0.00006 0.00050 0.00044 -3.08742 D33 -0.00439 -0.00000 -0.00000 -0.00009 -0.00009 -0.00448 D34 3.13980 -0.00000 -0.00002 -0.00016 -0.00018 3.13961 D35 3.13673 -0.00000 -0.00002 -0.00016 -0.00018 3.13656 D36 -0.00227 -0.00001 -0.00003 -0.00023 -0.00026 -0.00253 D37 -0.00121 0.00000 0.00000 0.00006 0.00006 -0.00115 D38 -3.13914 0.00000 -0.00001 0.00014 0.00013 -3.13901 D39 3.13779 0.00000 0.00002 0.00013 0.00015 3.13793 D40 -0.00015 0.00000 0.00001 0.00021 0.00022 0.00007 D41 0.00285 0.00000 0.00000 0.00002 0.00003 0.00288 D42 -3.13462 0.00000 0.00000 0.00007 0.00007 -3.13455 D43 3.14079 -0.00000 0.00001 -0.00005 -0.00004 3.14075 D44 0.00332 0.00000 0.00001 -0.00001 0.00000 0.00332 D45 0.00106 -0.00000 -0.00001 -0.00007 -0.00009 0.00098 D46 -3.12313 -0.00000 -0.00001 -0.00009 -0.00010 -3.12323 D47 3.13854 -0.00000 -0.00001 -0.00012 -0.00013 3.13842 D48 0.01436 -0.00000 -0.00001 -0.00013 -0.00014 0.01422 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001311 0.001800 YES RMS Displacement 0.000393 0.001200 YES Predicted change in Energy=-2.942238D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4997 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3981 -DE/DX = 0.0 ! ! R4 R(2,3) 1.526 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0308 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0876 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5333 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0925 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0916 -DE/DX = 0.0 ! ! R10 R(4,5) 1.092 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0934 -DE/DX = 0.0 ! ! R12 R(4,7) 1.091 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3913 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3895 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3932 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3879 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0834 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.5483 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.8144 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.6287 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.6226 -DE/DX = 0.0 ! ! A5 A(1,2,20) 109.6847 -DE/DX = -0.0003 ! ! A6 A(1,2,21) 109.5641 -DE/DX = 0.0003 ! ! A7 A(3,2,20) 108.3278 -DE/DX = 0.0 ! ! A8 A(3,2,21) 110.0269 -DE/DX = 0.0 ! ! A9 A(20,2,21) 101.5445 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3204 -DE/DX = 0.0 ! ! A11 A(2,3,18) 109.6856 -DE/DX = 0.0 ! ! A12 A(2,3,19) 108.3412 -DE/DX = 0.0 ! ! A13 A(4,3,18) 109.8877 -DE/DX = 0.0003 ! ! A14 A(4,3,19) 109.9682 -DE/DX = -0.0004 ! ! A15 A(18,3,19) 106.4558 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.0617 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.3984 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.7134 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.6133 -DE/DX = 0.0 ! ! A20 A(5,4,7) 108.032 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.8647 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.8578 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.4589 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.6833 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.0058 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.8055 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.1886 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.6283 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2211 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1502 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.2488 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0054 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.7453 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6291 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.8049 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.5586 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 128.8546 -DE/DX = 0.0002 ! ! D2 D(8,1,2,20) -107.5791 -DE/DX = -0.0001 ! ! D3 D(8,1,2,21) 3.0741 -DE/DX = -0.0001 ! ! D4 D(12,1,2,3) -50.0609 -DE/DX = 0.0002 ! ! D5 D(12,1,2,20) 73.5055 -DE/DX = -0.0001 ! ! D6 D(12,1,2,21) -175.8414 -DE/DX = -0.0001 ! ! D7 D(2,1,8,9) -178.4818 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.5452 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.4682 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.5047 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 178.5526 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -2.4471 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.3725 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 178.6278 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -59.9998 -DE/DX = -0.0009 ! ! D16 D(1,2,3,18) 62.5094 -DE/DX = -0.0004 ! ! D17 D(1,2,3,19) 178.3308 -DE/DX = -0.0004 ! ! D18 D(20,2,3,4) 175.7386 -DE/DX = -0.0004 ! ! D19 D(20,2,3,18) -61.7521 -DE/DX = 0.0 ! ! D20 D(20,2,3,19) 54.0692 -DE/DX = 0.0 ! ! D21 D(21,2,3,4) 65.5486 -DE/DX = -0.0004 ! ! D22 D(21,2,3,18) -171.9421 -DE/DX = 0.0 ! ! D23 D(21,2,3,19) -56.1208 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -177.6486 -DE/DX = 0.0002 ! ! D25 D(2,3,4,6) -58.3677 -DE/DX = 0.0002 ! ! D26 D(2,3,4,7) 62.3423 -DE/DX = 0.0002 ! ! D27 D(18,3,4,5) 59.9564 -DE/DX = -0.0001 ! ! D28 D(18,3,4,6) 179.2374 -DE/DX = -0.0001 ! ! D29 D(18,3,4,7) -60.0526 -DE/DX = -0.0001 ! ! D30 D(19,3,4,5) -56.9123 -DE/DX = -0.0001 ! ! D31 D(19,3,4,6) 62.3686 -DE/DX = -0.0001 ! ! D32 D(19,3,4,7) -176.9214 -DE/DX = -0.0001 ! ! D33 D(1,8,9,10) -0.2513 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.8971 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.7216 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.13 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.0692 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.8595 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.7819 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) -0.0084 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.1634 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.6005 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.9539 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.19 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) 0.0608 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.942 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.8253 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.8225 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01735097 RMS(Int)= 0.00823992 Iteration 2 RMS(Cart)= 0.00019797 RMS(Int)= 0.00823895 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00823895 Iteration 1 RMS(Cart)= 0.01127767 RMS(Int)= 0.00535564 Iteration 2 RMS(Cart)= 0.00733384 RMS(Int)= 0.00593229 Iteration 3 RMS(Cart)= 0.00476827 RMS(Int)= 0.00681367 Iteration 4 RMS(Cart)= 0.00310000 RMS(Int)= 0.00752936 Iteration 5 RMS(Cart)= 0.00201538 RMS(Int)= 0.00803848 Iteration 6 RMS(Cart)= 0.00131025 RMS(Int)= 0.00838449 Iteration 7 RMS(Cart)= 0.00085183 RMS(Int)= 0.00861498 Iteration 8 RMS(Cart)= 0.00055380 RMS(Int)= 0.00876697 Iteration 9 RMS(Cart)= 0.00036005 RMS(Int)= 0.00886665 Iteration 10 RMS(Cart)= 0.00023408 RMS(Int)= 0.00893180 Iteration 11 RMS(Cart)= 0.00015218 RMS(Int)= 0.00897430 Iteration 12 RMS(Cart)= 0.00009894 RMS(Int)= 0.00900199 Iteration 13 RMS(Cart)= 0.00006433 RMS(Int)= 0.00902002 Iteration 14 RMS(Cart)= 0.00004182 RMS(Int)= 0.00903176 Iteration 15 RMS(Cart)= 0.00002719 RMS(Int)= 0.00903939 Iteration 16 RMS(Cart)= 0.00001768 RMS(Int)= 0.00904435 Iteration 17 RMS(Cart)= 0.00001149 RMS(Int)= 0.00904758 Iteration 18 RMS(Cart)= 0.00000747 RMS(Int)= 0.00904968 Iteration 19 RMS(Cart)= 0.00000486 RMS(Int)= 0.00905104 Iteration 20 RMS(Cart)= 0.00000316 RMS(Int)= 0.00905193 Iteration 21 RMS(Cart)= 0.00000205 RMS(Int)= 0.00905251 Iteration 22 RMS(Cart)= 0.00000133 RMS(Int)= 0.00905288 Iteration 23 RMS(Cart)= 0.00000087 RMS(Int)= 0.00905313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.213139 0.411028 -0.254472 2 6 0 0.588419 1.232482 0.942765 3 6 0 1.937905 0.925380 1.585717 4 6 0 2.084549 -0.557509 1.948119 5 1 0 3.050908 -0.732460 2.425659 6 1 0 1.307070 -0.876025 2.648104 7 1 0 2.022991 -1.196816 1.065865 8 6 0 -1.017813 -0.245905 -0.279966 9 6 0 -1.380368 -1.040588 -1.362979 10 6 0 -0.514602 -1.183992 -2.440299 11 6 0 0.714067 -0.527411 -2.428561 12 6 0 1.074127 0.263043 -1.346075 13 1 0 2.024985 0.782246 -1.356347 14 1 0 1.391163 -0.629685 -3.268349 15 1 0 -0.794385 -1.800023 -3.286508 16 1 0 -2.339633 -1.544362 -1.364051 17 1 0 -1.699549 -0.133874 0.556025 18 1 0 2.743565 1.175725 0.891472 19 1 0 2.061167 1.578878 2.451505 20 35 0 0.497033 3.223891 0.554713 21 1 0 -0.205178 1.117004 1.677490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499667 0.000000 3 C 2.574038 1.526045 0.000000 4 C 3.048220 2.540317 1.533558 0.000000 5 H 4.067382 3.481928 2.166267 1.092018 0.000000 6 H 3.358294 2.805431 2.184417 1.093573 1.763820 7 H 2.757538 2.823941 2.186597 1.091273 1.766715 8 C 1.395512 2.502135 3.686319 3.832246 4.910360 9 C 2.423890 3.789384 4.854975 4.816886 5.838230 10 C 2.802059 4.301294 5.164596 5.138704 6.049322 11 C 2.420384 3.805109 4.441037 4.586334 5.391319 12 C 1.398140 2.532690 3.127333 3.542030 4.373176 13 H 2.152839 2.748155 2.946831 3.566229 4.201240 14 H 3.399158 4.673922 5.126316 5.262845 5.931867 15 H 3.885498 5.384699 6.215449 6.101920 6.968129 16 H 3.401670 4.648199 5.753094 5.614066 6.639203 17 H 2.147604 2.692823 3.925985 4.054231 5.140105 18 H 2.881146 2.156503 1.092582 2.134223 2.467663 19 H 3.478706 2.136650 1.091715 2.195016 2.514466 20 Br 2.940676 2.030923 2.902109 4.331372 5.067093 21 H 2.099016 1.087635 2.153589 2.849576 3.818687 6 7 8 9 10 6 H 0.000000 7 H 1.766049 0.000000 8 C 3.791533 3.458610 0.000000 9 C 4.830962 4.184082 1.391361 0.000000 10 C 5.413425 4.328132 2.408374 1.389508 0.000000 11 C 5.123056 3.791094 2.774007 2.405301 1.393149 12 C 4.159952 2.974724 2.402463 2.779259 2.411492 13 H 4.393277 3.127906 3.387375 3.862538 3.389771 14 H 5.922176 4.416588 3.857575 3.388312 2.150550 15 H 6.363136 5.219637 3.391828 2.149437 1.083440 16 H 5.462829 5.005773 2.146728 1.083503 2.149165 17 H 3.737291 3.904753 1.084526 2.146296 3.388924 18 H 3.059240 2.485677 4.188229 5.196289 5.223468 19 H 2.575628 3.102569 4.502320 5.766807 6.180436 20 Br 4.674159 4.704517 3.876975 5.038647 5.424291 21 H 2.683496 3.269952 2.519827 3.909057 4.727209 11 12 13 14 15 11 C 0.000000 12 C 1.387889 0.000000 13 H 2.140876 1.083425 0.000000 14 H 1.083588 2.143038 2.459884 0.000000 15 H 2.151985 3.393060 4.282812 2.479242 0.000000 16 H 3.390052 3.862744 4.946014 4.287403 2.479716 17 H 3.858519 3.386562 4.285860 4.942081 4.284908 18 H 4.247606 2.937113 2.392462 4.732083 6.231186 19 H 5.483263 4.138513 3.890459 6.167932 7.245408 20 Br 4.797843 3.565481 3.456649 5.501392 6.454646 21 H 4.517606 3.392317 3.780192 5.482750 5.787701 16 17 18 19 20 16 H 0.000000 17 H 2.466957 0.000000 18 H 6.190731 4.644226 0.000000 19 H 6.609095 4.546356 1.749829 0.000000 20 Br 5.870653 4.012426 3.058643 2.958109 0.000000 21 H 4.570529 2.248449 3.052270 2.439005 2.488514 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3791959 0.5871213 0.4885543 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 740.7184485741 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.32D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.007249 0.031016 0.028060 Rot= 1.000000 -0.000598 -0.000456 0.000406 Ang= -0.10 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83597129 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001977198 0.004053876 -0.003781442 2 6 -0.004237658 -0.004571473 0.004674977 3 6 0.003231955 -0.001130021 -0.007649369 4 6 -0.001816281 0.000819430 0.005463344 5 1 -0.000002705 0.000076038 0.000134106 6 1 0.000128512 -0.000646949 0.000045896 7 1 0.000030062 0.000847901 0.000338873 8 6 0.000043315 0.000194819 -0.000076029 9 6 0.000062540 -0.000077309 0.000122460 10 6 0.000078411 0.000040635 0.000025972 11 6 0.000160771 -0.000095929 -0.000165205 12 6 -0.000471136 0.000236146 -0.000380713 13 1 0.000106952 0.000079963 0.000118977 14 1 -0.000016908 -0.000033467 -0.000024640 15 1 -0.000005023 0.000014525 0.000004650 16 1 0.000009809 0.000002973 0.000013862 17 1 -0.000045376 0.000028113 -0.000020895 18 1 -0.000432357 0.003062421 -0.000583222 19 1 0.000295597 -0.002656850 0.001268913 20 35 0.000049829 -0.002372904 -0.001511812 21 1 0.000852491 0.002128064 0.001981299 ------------------------------------------------------------------- Cartesian Forces: Max 0.007649369 RMS 0.001939836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005510448 RMS 0.001171357 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 52 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00254 0.00297 0.01479 0.01653 0.02006 Eigenvalues --- 0.02054 0.02185 0.02244 0.02314 0.02581 Eigenvalues --- 0.02714 0.02859 0.03487 0.04185 0.05190 Eigenvalues --- 0.05336 0.05549 0.07600 0.09929 0.10840 Eigenvalues --- 0.11980 0.12290 0.12638 0.13176 0.14472 Eigenvalues --- 0.14741 0.15766 0.15863 0.16210 0.17433 Eigenvalues --- 0.20788 0.21320 0.21802 0.22094 0.22747 Eigenvalues --- 0.22894 0.27384 0.29358 0.31530 0.32967 Eigenvalues --- 0.33972 0.34534 0.34640 0.34908 0.35161 Eigenvalues --- 0.35298 0.35432 0.35574 0.35589 0.35652 Eigenvalues --- 0.35938 0.42494 0.42564 0.44860 0.47234 Eigenvalues --- 0.483401000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.68222531D-04 EMin= 2.54283697D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02479082 RMS(Int)= 0.00045104 Iteration 2 RMS(Cart)= 0.00052673 RMS(Int)= 0.00010439 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00010439 Iteration 1 RMS(Cart)= 0.00000371 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000228 Iteration 4 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000252 Iteration 5 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83396 0.00041 0.00000 -0.00006 -0.00006 2.83390 R2 2.63714 -0.00017 0.00000 -0.00073 -0.00073 2.63640 R3 2.64210 0.00012 0.00000 -0.00012 -0.00012 2.64198 R4 2.88381 0.00078 0.00000 0.00194 0.00194 2.88574 R5 3.83789 -0.00204 0.00000 -0.00458 -0.00458 3.83331 R6 2.05533 0.00049 0.00000 0.00046 0.00046 2.05580 R7 2.89801 0.00020 0.00000 -0.00053 -0.00053 2.89748 R8 2.06468 0.00075 0.00000 0.00049 0.00049 2.06517 R9 2.06304 -0.00055 0.00000 0.00108 0.00108 2.06412 R10 2.06361 0.00004 0.00000 -0.00042 -0.00042 2.06320 R11 2.06655 0.00013 0.00000 -0.00002 -0.00002 2.06653 R12 2.06221 -0.00077 0.00000 -0.00135 -0.00135 2.06085 R13 2.62929 -0.00003 0.00000 0.00057 0.00057 2.62986 R14 2.04946 0.00002 0.00000 -0.00008 -0.00008 2.04938 R15 2.62579 0.00009 0.00000 -0.00041 -0.00041 2.62538 R16 2.04752 -0.00001 0.00000 -0.00009 -0.00009 2.04744 R17 2.63267 -0.00005 0.00000 0.00018 0.00018 2.63285 R18 2.04741 -0.00001 0.00000 0.00004 0.00004 2.04744 R19 2.62273 0.00005 0.00000 0.00002 0.00002 2.62275 R20 2.04768 0.00001 0.00000 -0.00003 -0.00003 2.04765 R21 2.04738 0.00013 0.00000 0.00026 0.00026 2.04763 A1 2.08653 0.00007 0.00000 0.00103 0.00103 2.08756 A2 2.12607 -0.00003 0.00000 -0.00120 -0.00120 2.12488 A3 2.07043 -0.00004 0.00000 0.00016 0.00016 2.07059 A4 2.03467 0.00161 0.00000 0.00618 0.00592 2.04059 A5 1.95336 -0.00450 0.00000 -0.03053 -0.03049 1.92287 A6 1.87397 0.00315 0.00000 0.03014 0.03009 1.90406 A7 1.89401 0.00109 0.00000 -0.00373 -0.00391 1.89011 A8 1.91692 -0.00182 0.00000 -0.00109 -0.00144 1.91549 A9 1.77251 0.00029 0.00000 -0.00117 -0.00093 1.77158 A10 1.95920 0.00189 0.00000 0.01154 0.01131 1.97051 A11 1.91586 -0.00212 0.00000 -0.00550 -0.00599 1.90987 A12 1.88968 0.00101 0.00000 -0.00014 -0.00021 1.88948 A13 1.87676 0.00310 0.00000 0.03193 0.03192 1.90868 A14 1.96126 -0.00419 0.00000 -0.03534 -0.03519 1.92606 A15 1.85824 0.00018 0.00000 -0.00290 -0.00262 1.85562 A16 1.92077 -0.00013 0.00000 -0.00293 -0.00293 1.91785 A17 1.94434 0.00111 0.00000 0.00218 0.00218 1.94652 A18 1.94984 -0.00088 0.00000 0.00059 0.00059 1.95043 A19 1.87818 -0.00035 0.00000 0.00034 0.00034 1.87853 A20 1.88557 0.00033 0.00000 0.00103 0.00103 1.88660 A21 1.88258 -0.00009 0.00000 -0.00121 -0.00121 1.88137 A22 2.10940 -0.00004 0.00000 -0.00006 -0.00006 2.10933 A23 2.08492 0.00005 0.00000 0.00005 0.00005 2.08496 A24 2.08887 -0.00000 0.00000 0.00002 0.00002 2.08889 A25 2.09450 0.00007 0.00000 0.00007 0.00007 2.09457 A26 2.09096 -0.00005 0.00000 -0.00027 -0.00027 2.09070 A27 2.09772 -0.00003 0.00000 0.00020 0.00020 2.09792 A28 2.08787 0.00005 0.00000 -0.00015 -0.00015 2.08772 A29 2.09826 -0.00003 0.00000 -0.00025 -0.00025 2.09801 A30 2.09705 -0.00002 0.00000 0.00039 0.00039 2.09745 A31 2.09878 -0.00019 0.00000 0.00003 0.00003 2.09881 A32 2.09449 0.00005 0.00000 -0.00001 -0.00001 2.09448 A33 2.08991 0.00014 0.00000 -0.00003 -0.00003 2.08989 A34 2.10537 0.00015 0.00000 -0.00005 -0.00006 2.10531 A35 2.09109 -0.00020 0.00000 -0.00014 -0.00014 2.09095 A36 2.08659 0.00004 0.00000 0.00023 0.00023 2.08682 D1 2.22322 0.00074 0.00000 0.00173 0.00180 2.22502 D2 -1.86536 -0.00042 0.00000 -0.02589 -0.02571 -1.89107 D3 0.06531 -0.00054 0.00000 -0.02560 -0.02585 0.03945 D4 -0.89935 0.00066 0.00000 0.00175 0.00182 -0.89753 D5 1.29525 -0.00051 0.00000 -0.02587 -0.02569 1.26956 D6 -3.05727 -0.00062 0.00000 -0.02558 -0.02583 -3.08310 D7 -3.11497 0.00006 0.00000 0.00115 0.00115 -3.11382 D8 0.02718 -0.00000 0.00000 0.00166 0.00166 0.02884 D9 0.00821 0.00014 0.00000 0.00111 0.00111 0.00932 D10 -3.13283 0.00008 0.00000 0.00162 0.00162 -3.13121 D11 3.11629 -0.00004 0.00000 -0.00044 -0.00044 3.11585 D12 -0.04274 0.00004 0.00000 0.00147 0.00147 -0.04127 D13 -0.00645 -0.00013 0.00000 -0.00043 -0.00043 -0.00688 D14 3.11771 -0.00004 0.00000 0.00148 0.00148 3.11918 D15 -0.94248 -0.00551 0.00000 0.00000 0.00001 -0.94248 D16 1.14375 -0.00182 0.00000 0.04391 0.04386 1.18761 D17 -3.11757 -0.00218 0.00000 0.03739 0.03741 -3.08016 D18 3.11665 -0.00158 0.00000 0.04039 0.04043 -3.12611 D19 -1.08030 0.00212 0.00000 0.08430 0.08428 -0.99603 D20 0.94156 0.00175 0.00000 0.07779 0.07783 1.01939 D21 1.19317 -0.00158 0.00000 0.04419 0.04418 1.23735 D22 -3.00378 0.00212 0.00000 0.08810 0.08803 -2.91575 D23 -0.98191 0.00176 0.00000 0.08159 0.08159 -0.90033 D24 -3.11852 0.00023 0.00000 0.02864 0.02877 -3.08976 D25 -1.03677 0.00042 0.00000 0.02855 0.02867 -1.00810 D26 1.07010 0.00047 0.00000 0.02893 0.02905 1.09915 D27 1.05573 -0.00036 0.00000 0.00717 0.00694 1.06268 D28 3.13749 -0.00017 0.00000 0.00708 0.00685 -3.13885 D29 -1.03883 -0.00012 0.00000 0.00746 0.00723 -1.03160 D30 -0.98354 -0.00015 0.00000 0.01075 0.01086 -0.97268 D31 1.09822 0.00004 0.00000 0.01066 0.01077 1.10898 D32 -3.07810 0.00008 0.00000 0.01104 0.01115 -3.06695 D33 -0.00448 -0.00007 0.00000 -0.00123 -0.00123 -0.00571 D34 3.13961 -0.00005 0.00000 -0.00143 -0.00143 3.13819 D35 3.13656 -0.00002 0.00000 -0.00174 -0.00174 3.13481 D36 -0.00253 0.00001 0.00000 -0.00194 -0.00194 -0.00447 D37 -0.00115 -0.00001 0.00000 0.00065 0.00065 -0.00050 D38 -3.13901 0.00002 0.00000 0.00144 0.00144 -3.13757 D39 3.13793 -0.00003 0.00000 0.00085 0.00085 3.13878 D40 0.00007 -0.00001 0.00000 0.00164 0.00164 0.00170 D41 0.00288 0.00002 0.00000 0.00002 0.00002 0.00290 D42 -3.13455 0.00002 0.00000 0.00030 0.00030 -3.13425 D43 3.14075 -0.00000 0.00000 -0.00077 -0.00077 3.13998 D44 0.00332 -0.00001 0.00000 -0.00049 -0.00050 0.00282 D45 0.00098 0.00005 0.00000 -0.00013 -0.00013 0.00085 D46 -3.12323 -0.00003 0.00000 -0.00203 -0.00203 -3.12526 D47 3.13842 0.00005 0.00000 -0.00040 -0.00040 3.13801 D48 0.01422 -0.00003 0.00000 -0.00231 -0.00231 0.01191 Item Value Threshold Converged? Maximum Force 0.002458 0.000450 NO RMS Force 0.000742 0.000300 NO Maximum Displacement 0.118307 0.001800 NO RMS Displacement 0.024666 0.001200 NO Predicted change in Energy=-5.060020D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206959 0.406666 -0.255017 2 6 0 0.585509 1.223230 0.944496 3 6 0 1.935801 0.919158 1.589629 4 6 0 2.102192 -0.560264 1.956462 5 1 0 3.058910 -0.712691 2.459926 6 1 0 1.313441 -0.896575 2.635171 7 1 0 2.078003 -1.200637 1.074050 8 6 0 -1.024661 -0.248114 -0.282351 9 6 0 -1.388469 -1.039275 -1.367908 10 6 0 -0.523713 -1.179716 -2.446148 11 6 0 0.705716 -0.524388 -2.432685 12 6 0 1.067231 0.261726 -1.347510 13 1 0 2.019522 0.778622 -1.355397 14 1 0 1.382114 -0.624055 -3.273325 15 1 0 -0.805276 -1.791872 -3.294603 16 1 0 -2.347954 -1.542529 -1.369610 17 1 0 -1.706409 -0.137090 0.553709 18 1 0 2.738455 1.216406 0.910148 19 1 0 2.038915 1.545022 2.478868 20 35 0 0.526605 3.199764 0.492107 21 1 0 -0.203332 1.147639 1.689815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499635 0.000000 3 C 2.579585 1.527070 0.000000 4 C 3.068795 2.550540 1.533279 0.000000 5 H 4.093592 3.487410 2.163729 1.091796 0.000000 6 H 3.357965 2.807462 2.185722 1.093563 1.763855 7 H 2.801900 2.849465 2.186224 1.090556 1.766614 8 C 1.395125 2.502530 3.692041 3.858359 4.940796 9 C 2.423771 3.789819 4.861405 4.844131 5.876917 10 C 2.802062 4.301278 5.171265 5.163533 6.092854 11 C 2.420301 3.804466 4.447015 4.606087 5.432368 12 C 1.398076 2.531765 3.132637 3.558517 4.406001 13 H 2.152806 2.746557 2.949565 3.573214 4.226231 14 H 3.399053 4.673013 5.131900 5.279512 5.974083 15 H 3.885521 5.384707 6.222451 6.127308 7.015067 16 H 3.401362 4.648624 5.759128 5.641932 6.677436 17 H 2.147251 2.693709 3.931219 4.080715 5.164614 18 H 2.902026 2.153231 1.092842 2.157814 2.495179 19 H 3.482247 2.137812 1.092284 2.170056 2.477501 20 Br 2.908911 2.028501 2.896817 4.331815 5.058872 21 H 2.121262 1.087881 2.153632 2.881575 3.833552 6 7 8 9 10 6 H 0.000000 7 H 1.764684 0.000000 8 C 3.794623 3.517620 0.000000 9 C 4.831700 4.243303 1.391663 0.000000 10 C 5.410648 4.377346 2.408495 1.389290 0.000000 11 C 5.117716 3.825920 2.773890 2.405092 1.393245 12 C 4.155001 3.004016 2.402189 2.779115 2.411610 13 H 4.385142 3.134182 3.387133 3.862552 3.390114 14 H 5.915176 4.440312 3.857437 3.388089 2.150618 15 H 6.360247 5.267635 3.391899 2.149108 1.083461 16 H 5.464553 5.067293 2.146799 1.083457 2.149051 17 H 3.745504 3.965307 1.084483 2.146541 3.388951 18 H 3.077508 2.511007 4.210453 5.225815 5.258124 19 H 2.551890 3.084426 4.497241 5.763961 6.184420 20 Br 4.689545 4.702023 3.859285 5.009653 5.377394 21 H 2.715347 3.331374 2.551891 3.941677 4.756619 11 12 13 14 15 11 C 0.000000 12 C 1.387902 0.000000 13 H 2.141138 1.083561 0.000000 14 H 1.083570 2.143017 2.460130 0.000000 15 H 2.152328 3.393334 4.283392 2.479702 0.000000 16 H 3.389932 3.862552 4.945988 4.287322 2.479440 17 H 3.858354 3.386261 4.285531 4.941893 4.284840 18 H 4.282163 2.966720 2.416860 4.767432 6.267990 19 H 5.493927 4.151167 3.910157 6.182557 7.249638 20 Br 4.738755 3.508353 3.391755 5.434332 6.405428 21 H 4.540600 3.409475 3.788215 5.503208 5.817859 16 17 18 19 20 16 H 0.000000 17 H 2.466981 0.000000 18 H 6.219371 4.660023 0.000000 19 H 6.602149 4.534666 1.748778 0.000000 20 Br 5.849652 4.015563 3.000124 2.995409 0.000000 21 H 4.603965 2.280462 3.044128 2.410019 2.485665 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3646614 0.5961835 0.4931258 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 742.2319239205 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.32D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.000290 -0.009521 -0.023573 Rot= 0.999981 0.004538 0.000552 0.004037 Ang= 0.70 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. EnCoef did 1 forward-backward iterations SCF Done: E(RB3LYP) = -2923.83647263 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001325022 0.001695678 -0.001459905 2 6 -0.002423042 -0.002161202 0.003217164 3 6 0.002259229 0.000231977 -0.003581358 4 6 -0.001275466 0.000535678 0.002119532 5 1 0.000093278 -0.000085828 0.000101114 6 1 0.000085095 -0.000042192 0.000020150 7 1 -0.000002675 0.000091984 -0.000055315 8 6 -0.000128615 -0.000028660 0.000002197 9 6 0.000024536 0.000084705 0.000200527 10 6 0.000009663 0.000023017 -0.000017029 11 6 0.000086616 0.000061805 -0.000040689 12 6 0.000013823 -0.000174345 -0.000221924 13 1 -0.000021009 0.000068147 0.000058889 14 1 0.000008174 -0.000026858 -0.000006571 15 1 0.000058234 -0.000006362 0.000016959 16 1 -0.000048076 0.000034752 -0.000033205 17 1 -0.000009368 -0.000048094 0.000032159 18 1 0.000094319 0.000110123 -0.000016624 19 1 -0.000096610 -0.000333233 -0.000220209 20 35 -0.000053901 -0.000165221 -0.000095996 21 1 0.000000773 0.000134130 -0.000019866 ------------------------------------------------------------------- Cartesian Forces: Max 0.003581358 RMS 0.000913046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002249988 RMS 0.000384778 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 52 out of 61 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= -5.01D-04 DEPred=-5.06D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 1.4283D+00 6.3316D-01 Trust test= 9.91D-01 RLast= 2.11D-01 DXMaxT set to 8.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00255 0.00298 0.01492 0.01654 0.02004 Eigenvalues --- 0.02053 0.02185 0.02244 0.02314 0.02580 Eigenvalues --- 0.02714 0.02859 0.03473 0.04184 0.05181 Eigenvalues --- 0.05336 0.05554 0.07630 0.09973 0.10795 Eigenvalues --- 0.11902 0.12301 0.12637 0.13147 0.14538 Eigenvalues --- 0.14740 0.15742 0.15862 0.16147 0.17398 Eigenvalues --- 0.20847 0.21323 0.21984 0.22094 0.22795 Eigenvalues --- 0.22994 0.27369 0.29370 0.31525 0.33002 Eigenvalues --- 0.33961 0.34540 0.34641 0.34833 0.35153 Eigenvalues --- 0.35298 0.35433 0.35574 0.35587 0.35652 Eigenvalues --- 0.35938 0.42494 0.42556 0.44867 0.47231 Eigenvalues --- 0.483351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.34653119D-06 EMin= 2.55053016D-03 Quartic linear search produced a step of 0.03561. Iteration 1 RMS(Cart)= 0.00305594 RMS(Int)= 0.00000509 Iteration 2 RMS(Cart)= 0.00000534 RMS(Int)= 0.00000384 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000384 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83390 -0.00008 -0.00000 0.00004 0.00004 2.83394 R2 2.63640 0.00004 -0.00003 0.00010 0.00007 2.63648 R3 2.64198 0.00012 -0.00000 0.00031 0.00031 2.64229 R4 2.88574 0.00023 0.00007 0.00111 0.00118 2.88692 R5 3.83331 -0.00014 -0.00016 -0.00119 -0.00135 3.83196 R6 2.05580 -0.00002 0.00002 -0.00022 -0.00021 2.05559 R7 2.89748 -0.00008 -0.00002 -0.00007 -0.00009 2.89739 R8 2.06517 0.00011 0.00002 0.00006 0.00008 2.06525 R9 2.06412 -0.00038 0.00004 -0.00104 -0.00100 2.06311 R10 2.06320 0.00014 -0.00001 0.00044 0.00042 2.06362 R11 2.06653 -0.00004 -0.00000 -0.00014 -0.00015 2.06639 R12 2.06085 -0.00001 -0.00005 0.00005 0.00000 2.06086 R13 2.62986 -0.00013 0.00002 -0.00024 -0.00022 2.62964 R14 2.04938 0.00003 -0.00000 0.00007 0.00007 2.04945 R15 2.62538 0.00014 -0.00001 0.00024 0.00023 2.62561 R16 2.04744 0.00003 -0.00000 0.00008 0.00007 2.04751 R17 2.63285 0.00001 0.00001 0.00005 0.00006 2.63291 R18 2.04744 -0.00002 0.00000 -0.00007 -0.00007 2.04738 R19 2.62275 -0.00010 0.00000 -0.00026 -0.00026 2.62250 R20 2.04765 0.00001 -0.00000 0.00003 0.00003 2.04768 R21 2.04763 0.00001 0.00001 0.00002 0.00003 2.04766 A1 2.08756 -0.00007 0.00004 -0.00029 -0.00025 2.08731 A2 2.12488 0.00001 -0.00004 0.00010 0.00006 2.12494 A3 2.07059 0.00006 0.00001 0.00020 0.00020 2.07079 A4 2.04059 -0.00042 0.00021 -0.00256 -0.00236 2.03822 A5 1.92287 -0.00087 -0.00109 -0.00032 -0.00141 1.92146 A6 1.90406 0.00097 0.00107 0.00069 0.00176 1.90582 A7 1.89011 0.00022 -0.00014 0.00129 0.00114 1.89125 A8 1.91549 0.00022 -0.00005 0.00112 0.00105 1.91654 A9 1.77158 -0.00008 -0.00003 0.00019 0.00016 1.77175 A10 1.97051 -0.00034 0.00040 -0.00246 -0.00206 1.96845 A11 1.90987 0.00009 -0.00021 0.00124 0.00102 1.91088 A12 1.88948 0.00015 -0.00001 -0.00021 -0.00022 1.88925 A13 1.90868 0.00099 0.00114 0.00074 0.00187 1.91055 A14 1.92606 -0.00083 -0.00125 -0.00002 -0.00127 1.92479 A15 1.85562 -0.00004 -0.00009 0.00091 0.00083 1.85645 A16 1.91785 0.00011 -0.00010 0.00117 0.00106 1.91891 A17 1.94652 0.00012 0.00008 0.00048 0.00056 1.94708 A18 1.95043 -0.00019 0.00002 -0.00113 -0.00111 1.94932 A19 1.87853 -0.00010 0.00001 -0.00063 -0.00062 1.87791 A20 1.88660 0.00002 0.00004 -0.00012 -0.00008 1.88652 A21 1.88137 0.00004 -0.00004 0.00021 0.00016 1.88153 A22 2.10933 -0.00009 -0.00000 -0.00034 -0.00035 2.10899 A23 2.08496 0.00007 0.00000 0.00030 0.00030 2.08526 A24 2.08889 0.00003 0.00000 0.00005 0.00005 2.08893 A25 2.09457 0.00003 0.00000 0.00009 0.00010 2.09466 A26 2.09070 -0.00001 -0.00001 0.00010 0.00009 2.09079 A27 2.09792 -0.00002 0.00001 -0.00019 -0.00019 2.09773 A28 2.08772 0.00007 -0.00001 0.00030 0.00030 2.08802 A29 2.09801 0.00001 -0.00001 0.00013 0.00013 2.09813 A30 2.09745 -0.00008 0.00001 -0.00044 -0.00042 2.09702 A31 2.09881 -0.00010 0.00000 -0.00042 -0.00042 2.09840 A32 2.09448 0.00004 -0.00000 0.00010 0.00010 2.09458 A33 2.08989 0.00006 -0.00000 0.00031 0.00031 2.09020 A34 2.10531 0.00003 -0.00000 0.00017 0.00017 2.10548 A35 2.09095 -0.00010 -0.00001 -0.00069 -0.00070 2.09025 A36 2.08682 0.00007 0.00001 0.00051 0.00052 2.08734 D1 2.22502 0.00053 0.00006 -0.00096 -0.00090 2.22413 D2 -1.89107 -0.00024 -0.00092 -0.00150 -0.00240 -1.89348 D3 0.03945 -0.00028 -0.00092 -0.00108 -0.00201 0.03744 D4 -0.89753 0.00053 0.00006 -0.00112 -0.00105 -0.89858 D5 1.26956 -0.00025 -0.00091 -0.00166 -0.00256 1.26700 D6 -3.08310 -0.00028 -0.00092 -0.00124 -0.00217 -3.08527 D7 -3.11382 -0.00001 0.00004 -0.00038 -0.00034 -3.11416 D8 0.02884 -0.00002 0.00006 -0.00082 -0.00076 0.02808 D9 0.00932 -0.00001 0.00004 -0.00023 -0.00019 0.00913 D10 -3.13121 -0.00001 0.00006 -0.00066 -0.00060 -3.13181 D11 3.11585 -0.00000 -0.00002 -0.00021 -0.00023 3.11562 D12 -0.04127 -0.00001 0.00005 -0.00084 -0.00078 -0.04205 D13 -0.00688 -0.00001 -0.00002 -0.00036 -0.00038 -0.00726 D14 3.11918 -0.00001 0.00005 -0.00099 -0.00094 3.11825 D15 -0.94248 -0.00225 0.00000 0.00000 0.00000 -0.94248 D16 1.18761 -0.00115 0.00156 0.00017 0.00173 1.18933 D17 -3.08016 -0.00107 0.00133 0.00180 0.00313 -3.07703 D18 -3.12611 -0.00094 0.00144 0.00129 0.00273 -3.12338 D19 -0.99603 0.00016 0.00300 0.00146 0.00446 -0.99157 D20 1.01939 0.00024 0.00277 0.00309 0.00586 1.02525 D21 1.23735 -0.00106 0.00157 -0.00011 0.00146 1.23881 D22 -2.91575 0.00004 0.00313 0.00005 0.00319 -2.91256 D23 -0.90033 0.00012 0.00291 0.00168 0.00459 -0.89574 D24 -3.08976 0.00040 0.00102 -0.00107 -0.00004 -3.08980 D25 -1.00810 0.00042 0.00102 -0.00078 0.00024 -1.00786 D26 1.09915 0.00042 0.00103 -0.00097 0.00007 1.09922 D27 1.06268 -0.00020 0.00025 -0.00152 -0.00128 1.06139 D28 -3.13885 -0.00018 0.00024 -0.00124 -0.00100 -3.13985 D29 -1.03160 -0.00018 0.00026 -0.00142 -0.00117 -1.03277 D30 -0.97268 -0.00025 0.00039 -0.00305 -0.00266 -0.97533 D31 1.10898 -0.00023 0.00038 -0.00277 -0.00238 1.10661 D32 -3.06695 -0.00023 0.00040 -0.00295 -0.00255 -3.06950 D33 -0.00571 0.00002 -0.00004 0.00073 0.00068 -0.00503 D34 3.13819 0.00003 -0.00005 0.00121 0.00116 3.13935 D35 3.13481 0.00002 -0.00006 0.00116 0.00110 3.13591 D36 -0.00447 0.00003 -0.00007 0.00165 0.00158 -0.00289 D37 -0.00050 -0.00001 0.00002 -0.00063 -0.00061 -0.00111 D38 -3.13757 -0.00002 0.00005 -0.00103 -0.00098 -3.13855 D39 3.13878 -0.00002 0.00003 -0.00112 -0.00109 3.13769 D40 0.00170 -0.00003 0.00006 -0.00152 -0.00146 0.00025 D41 0.00290 0.00000 0.00000 0.00005 0.00005 0.00295 D42 -3.13425 -0.00000 0.00001 -0.00009 -0.00008 -3.13433 D43 3.13998 0.00001 -0.00003 0.00045 0.00042 3.14040 D44 0.00282 0.00000 -0.00002 0.00031 0.00029 0.00312 D45 0.00085 0.00001 -0.00000 0.00045 0.00045 0.00130 D46 -3.12526 0.00002 -0.00007 0.00109 0.00102 -3.12424 D47 3.13801 0.00001 -0.00001 0.00059 0.00057 3.13859 D48 0.01191 0.00002 -0.00008 0.00122 0.00114 0.01305 Item Value Threshold Converged? Maximum Force 0.000438 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.010823 0.001800 NO RMS Displacement 0.003058 0.001200 NO Predicted change in Energy=-3.783526D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.207254 0.407515 -0.253972 2 6 0 0.585080 1.224996 0.945171 3 6 0 1.936509 0.919303 1.588634 4 6 0 2.099159 -0.560983 1.953459 5 1 0 3.055910 -0.717849 2.455980 6 1 0 1.310295 -0.896560 2.632276 7 1 0 2.072275 -1.199207 1.069567 8 6 0 -1.023678 -0.248675 -0.280461 9 6 0 -1.386788 -1.040268 -1.365788 10 6 0 -0.521864 -1.180381 -2.444092 11 6 0 0.706912 -0.523744 -2.431498 12 6 0 1.067423 0.263318 -1.346851 13 1 0 2.018563 0.782359 -1.354913 14 1 0 1.383271 -0.623331 -3.272198 15 1 0 -0.802491 -1.793629 -3.292024 16 1 0 -2.346099 -1.543937 -1.367737 17 1 0 -1.705127 -0.138774 0.556039 18 1 0 2.739327 1.217418 0.909659 19 1 0 2.039721 1.542150 2.479326 20 35 0 0.527268 3.199793 0.488287 21 1 0 -0.203361 1.151514 1.690963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499656 0.000000 3 C 2.578264 1.527695 0.000000 4 C 3.064318 2.549274 1.533232 0.000000 5 H 4.089636 3.487433 2.164628 1.092019 0.000000 6 H 3.353764 2.805933 2.186022 1.093486 1.763573 7 H 2.794927 2.846749 2.185394 1.090558 1.766744 8 C 1.395163 2.502395 3.690581 3.852278 4.934700 9 C 2.423465 3.789487 4.859303 4.837245 5.869193 10 C 2.801724 4.300961 5.168670 5.156731 6.084826 11 C 2.420438 3.804579 4.444744 4.600824 5.426132 12 C 1.398238 2.531964 3.130925 3.554714 4.402078 13 H 2.152539 2.746122 2.947873 3.571608 4.224881 14 H 3.399316 4.673287 5.129666 5.274834 5.968138 15 H 3.885149 5.384354 6.219561 6.119974 7.006005 16 H 3.401213 4.648477 5.757465 5.635322 6.669702 17 H 2.147499 2.693760 3.930304 4.074756 5.158738 18 H 2.901960 2.154552 1.092885 2.159177 2.497317 19 H 3.480840 2.137803 1.091753 2.168695 2.478059 20 Br 2.906918 2.027785 2.897819 4.331398 5.061004 21 H 2.122477 1.087771 2.154864 2.881519 3.834399 6 7 8 9 10 6 H 0.000000 7 H 1.764729 0.000000 8 C 3.788300 3.508705 0.000000 9 C 4.824876 4.233360 1.391547 0.000000 10 C 5.404339 4.367576 2.408566 1.389411 0.000000 11 C 5.113205 3.818105 2.774448 2.405433 1.393277 12 C 4.151837 2.997963 2.402504 2.779001 2.411232 13 H 4.383844 3.131708 3.387138 3.862448 3.390049 14 H 5.911243 4.433654 3.858012 3.388430 2.150721 15 H 6.353419 5.257480 3.391949 2.149265 1.083426 16 H 5.457876 5.057798 2.146781 1.083496 2.149080 17 H 3.738685 3.956892 1.084520 2.146498 3.389077 18 H 3.078708 2.512092 4.210228 5.224904 5.256658 19 H 2.550051 3.082778 4.495319 5.761489 6.181743 20 Br 4.689342 4.698525 3.858541 5.007926 5.374519 21 H 2.715112 3.330247 2.553421 3.943112 4.757926 11 12 13 14 15 11 C 0.000000 12 C 1.387766 0.000000 13 H 2.141348 1.083575 0.000000 14 H 1.083585 2.143098 2.460801 0.000000 15 H 2.152071 3.392832 4.283276 2.479424 0.000000 16 H 3.390170 3.862479 4.945917 4.287503 2.479507 17 H 3.858952 3.386695 4.285568 4.942509 4.284961 18 H 4.280851 2.966041 2.416001 4.766043 6.266180 19 H 5.491857 4.149748 3.908852 6.180636 7.246659 20 Br 4.735203 3.504624 3.386051 5.430494 6.402599 21 H 4.542001 3.410586 3.788217 5.504584 5.819191 16 17 18 19 20 16 H 0.000000 17 H 2.467031 0.000000 18 H 6.218775 4.660201 0.000000 19 H 6.599943 4.533037 1.748930 0.000000 20 Br 5.848422 4.016741 3.000095 2.999922 0.000000 21 H 4.605695 2.282147 3.045356 2.409467 2.485094 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3652773 0.5967526 0.4936470 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 742.4272442062 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.31D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.000442 0.000386 -0.000634 Rot= 1.000000 0.000346 0.000047 0.000077 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83647631 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001050521 0.001608143 -0.001454967 2 6 -0.001830121 -0.002174541 0.002852602 3 6 0.001701179 0.000113458 -0.003407434 4 6 -0.000911436 0.000411965 0.001988634 5 1 0.000006343 0.000003124 0.000016295 6 1 0.000006118 0.000012206 0.000008821 7 1 0.000016600 0.000003160 0.000014829 8 6 -0.000024057 0.000005301 -0.000003033 9 6 0.000015755 -0.000003274 0.000011609 10 6 -0.000014930 -0.000002888 0.000001012 11 6 -0.000002516 0.000010520 0.000002513 12 6 -0.000007380 -0.000013486 -0.000005607 13 1 -0.000003287 0.000015482 0.000019501 14 1 -0.000003577 -0.000009915 0.000004141 15 1 0.000002258 -0.000004447 -0.000000092 16 1 -0.000007492 0.000006962 -0.000012442 17 1 0.000006525 -0.000010397 0.000000111 18 1 0.000003520 0.000002214 -0.000003090 19 1 0.000008526 -0.000003260 -0.000013264 20 35 -0.000010629 0.000028745 -0.000005934 21 1 -0.000001919 0.000000928 -0.000014206 ------------------------------------------------------------------- Cartesian Forces: Max 0.003407434 RMS 0.000811621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002111801 RMS 0.000348589 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 52 out of 61 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= -3.68D-06 DEPred=-3.78D-06 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-02 DXNew= 1.4283D+00 4.2853D-02 Trust test= 9.73D-01 RLast= 1.43D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00258 0.00298 0.01491 0.01652 0.01973 Eigenvalues --- 0.02056 0.02185 0.02244 0.02315 0.02580 Eigenvalues --- 0.02714 0.02858 0.03481 0.04199 0.05261 Eigenvalues --- 0.05332 0.05564 0.07622 0.09988 0.10843 Eigenvalues --- 0.11880 0.12318 0.12634 0.13144 0.14586 Eigenvalues --- 0.14709 0.15740 0.15860 0.16173 0.17366 Eigenvalues --- 0.20866 0.21315 0.22069 0.22122 0.22812 Eigenvalues --- 0.23099 0.27163 0.29374 0.31507 0.33183 Eigenvalues --- 0.33969 0.34333 0.34561 0.34809 0.35160 Eigenvalues --- 0.35316 0.35447 0.35573 0.35585 0.35659 Eigenvalues --- 0.35955 0.42495 0.42553 0.44846 0.47239 Eigenvalues --- 0.484661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.25794152D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92304 0.07696 Iteration 1 RMS(Cart)= 0.00061241 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83394 0.00002 -0.00000 0.00001 0.00000 2.83394 R2 2.63648 0.00002 -0.00001 0.00006 0.00005 2.63653 R3 2.64229 -0.00003 -0.00002 -0.00003 -0.00005 2.64224 R4 2.88692 0.00004 -0.00009 0.00019 0.00010 2.88702 R5 3.83196 0.00003 0.00010 0.00020 0.00030 3.83226 R6 2.05559 -0.00001 0.00002 -0.00004 -0.00002 2.05557 R7 2.89739 -0.00003 0.00001 -0.00010 -0.00010 2.89729 R8 2.06525 0.00000 -0.00001 0.00003 0.00002 2.06527 R9 2.06311 -0.00001 0.00008 -0.00012 -0.00004 2.06308 R10 2.06362 0.00001 -0.00003 0.00007 0.00004 2.06365 R11 2.06639 -0.00000 0.00001 -0.00001 -0.00000 2.06639 R12 2.06086 -0.00001 -0.00000 -0.00005 -0.00005 2.06081 R13 2.62964 -0.00000 0.00002 -0.00004 -0.00003 2.62962 R14 2.04945 -0.00001 -0.00001 -0.00001 -0.00001 2.04943 R15 2.62561 -0.00001 -0.00002 0.00001 -0.00000 2.62560 R16 2.04751 0.00000 -0.00001 0.00001 0.00001 2.04752 R17 2.63291 0.00001 -0.00000 0.00001 0.00001 2.63292 R18 2.04738 0.00000 0.00001 -0.00000 0.00000 2.04738 R19 2.62250 0.00000 0.00002 -0.00002 -0.00000 2.62250 R20 2.04768 -0.00000 -0.00000 -0.00001 -0.00001 2.04767 R21 2.04766 0.00000 -0.00000 0.00001 0.00001 2.04767 A1 2.08731 0.00000 0.00002 -0.00002 -0.00000 2.08731 A2 2.12494 -0.00000 -0.00000 -0.00001 -0.00002 2.12492 A3 2.07079 0.00000 -0.00002 0.00004 0.00002 2.07081 A4 2.03822 0.00005 0.00018 0.00005 0.00023 2.03845 A5 1.92146 -0.00080 0.00011 -0.00019 -0.00008 1.92138 A6 1.90582 0.00075 -0.00014 0.00003 -0.00010 1.90571 A7 1.89125 -0.00007 -0.00009 0.00011 0.00002 1.89127 A8 1.91654 0.00006 -0.00008 0.00012 0.00004 1.91658 A9 1.77175 -0.00000 -0.00001 -0.00016 -0.00017 1.77157 A10 1.96845 0.00003 0.00016 -0.00011 0.00005 1.96850 A11 1.91088 -0.00003 -0.00008 0.00007 -0.00001 1.91087 A12 1.88925 0.00002 0.00002 -0.00003 -0.00001 1.88924 A13 1.91055 0.00082 -0.00014 0.00017 0.00003 1.91058 A14 1.92479 -0.00085 0.00010 -0.00010 -0.00000 1.92479 A15 1.85645 -0.00000 -0.00006 0.00000 -0.00006 1.85639 A16 1.91891 -0.00001 -0.00008 -0.00004 -0.00012 1.91879 A17 1.94708 -0.00001 -0.00004 -0.00004 -0.00009 1.94700 A18 1.94932 0.00002 0.00009 0.00010 0.00018 1.94950 A19 1.87791 -0.00000 0.00005 -0.00017 -0.00012 1.87779 A20 1.88652 -0.00000 0.00001 -0.00001 -0.00000 1.88652 A21 1.88153 0.00001 -0.00001 0.00016 0.00015 1.88168 A22 2.10899 -0.00000 0.00003 -0.00005 -0.00002 2.10897 A23 2.08526 0.00000 -0.00002 0.00003 0.00001 2.08527 A24 2.08893 -0.00000 -0.00000 0.00001 0.00001 2.08894 A25 2.09466 0.00000 -0.00001 0.00001 0.00000 2.09467 A26 2.09079 0.00001 -0.00001 0.00006 0.00006 2.09084 A27 2.09773 -0.00001 0.00001 -0.00007 -0.00006 2.09767 A28 2.08802 -0.00000 -0.00002 0.00003 0.00000 2.08803 A29 2.09813 0.00000 -0.00001 0.00003 0.00002 2.09815 A30 2.09702 -0.00000 0.00003 -0.00005 -0.00002 2.09700 A31 2.09840 0.00000 0.00003 -0.00003 -0.00000 2.09840 A32 2.09458 -0.00001 -0.00001 -0.00005 -0.00006 2.09452 A33 2.09020 0.00000 -0.00002 0.00008 0.00006 2.09026 A34 2.10548 -0.00000 -0.00001 0.00001 -0.00001 2.10547 A35 2.09025 -0.00002 0.00005 -0.00023 -0.00018 2.09008 A36 2.08734 0.00003 -0.00004 0.00022 0.00018 2.08752 D1 2.22413 0.00051 0.00007 0.00044 0.00051 2.22464 D2 -1.89348 -0.00024 0.00018 0.00047 0.00066 -1.89282 D3 0.03744 -0.00026 0.00015 0.00021 0.00036 0.03780 D4 -0.89858 0.00051 0.00008 0.00032 0.00040 -0.89818 D5 1.26700 -0.00024 0.00020 0.00035 0.00054 1.26754 D6 -3.08527 -0.00027 0.00017 0.00008 0.00025 -3.08502 D7 -3.11416 -0.00000 0.00003 -0.00017 -0.00014 -3.11430 D8 0.02808 -0.00000 0.00006 -0.00036 -0.00030 0.02778 D9 0.00913 0.00000 0.00001 -0.00004 -0.00003 0.00911 D10 -3.13181 -0.00000 0.00005 -0.00023 -0.00019 -3.13200 D11 3.11562 -0.00000 0.00002 0.00004 0.00006 3.11568 D12 -0.04205 -0.00000 0.00006 -0.00003 0.00003 -0.04202 D13 -0.00726 -0.00000 0.00003 -0.00008 -0.00005 -0.00732 D14 3.11825 -0.00000 0.00007 -0.00015 -0.00008 3.11817 D15 -0.94248 -0.00211 -0.00000 0.00000 -0.00000 -0.94248 D16 1.18933 -0.00106 -0.00013 0.00019 0.00006 1.18940 D17 -3.07703 -0.00107 -0.00024 0.00021 -0.00003 -3.07705 D18 -3.12338 -0.00100 -0.00021 0.00012 -0.00009 -3.12347 D19 -0.99157 0.00005 -0.00034 0.00031 -0.00003 -0.99160 D20 1.02525 0.00004 -0.00045 0.00034 -0.00012 1.02514 D21 1.23881 -0.00099 -0.00011 0.00019 0.00008 1.23889 D22 -2.91256 0.00006 -0.00025 0.00039 0.00014 -2.91242 D23 -0.89574 0.00005 -0.00035 0.00041 0.00005 -0.89569 D24 -3.08980 0.00038 0.00000 0.00124 0.00125 -3.08855 D25 -1.00786 0.00037 -0.00002 0.00098 0.00096 -1.00690 D26 1.09922 0.00038 -0.00001 0.00122 0.00121 1.10044 D27 1.06139 -0.00018 0.00010 0.00111 0.00120 1.06260 D28 -3.13985 -0.00020 0.00008 0.00084 0.00092 -3.13893 D29 -1.03277 -0.00018 0.00009 0.00108 0.00117 -1.03160 D30 -0.97533 -0.00018 0.00020 0.00106 0.00126 -0.97407 D31 1.10661 -0.00019 0.00018 0.00080 0.00098 1.10758 D32 -3.06950 -0.00018 0.00020 0.00104 0.00123 -3.06827 D33 -0.00503 0.00000 -0.00005 0.00013 0.00008 -0.00495 D34 3.13935 0.00000 -0.00009 0.00033 0.00024 3.13959 D35 3.13591 0.00000 -0.00008 0.00032 0.00023 3.13615 D36 -0.00289 0.00001 -0.00012 0.00052 0.00040 -0.00249 D37 -0.00111 -0.00000 0.00005 -0.00009 -0.00004 -0.00115 D38 -3.13855 -0.00000 0.00008 -0.00018 -0.00011 -3.13865 D39 3.13769 -0.00000 0.00008 -0.00029 -0.00021 3.13748 D40 0.00025 -0.00001 0.00011 -0.00039 -0.00027 -0.00003 D41 0.00295 -0.00000 -0.00000 -0.00004 -0.00004 0.00291 D42 -3.13433 -0.00000 0.00001 -0.00015 -0.00014 -3.13447 D43 3.14040 0.00000 -0.00003 0.00006 0.00002 3.14042 D44 0.00312 -0.00000 -0.00002 -0.00006 -0.00008 0.00304 D45 0.00130 0.00000 -0.00003 0.00012 0.00009 0.00139 D46 -3.12424 0.00000 -0.00008 0.00020 0.00012 -3.12412 D47 3.13859 0.00000 -0.00004 0.00024 0.00019 3.13878 D48 0.01305 0.00000 -0.00009 0.00031 0.00022 0.01327 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003791 0.001800 NO RMS Displacement 0.000612 0.001200 YES Predicted change in Energy=-6.777314D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.207196 0.407286 -0.253989 2 6 0 0.585095 1.224689 0.945186 3 6 0 1.936636 0.919329 1.588691 4 6 0 2.099723 -0.560852 1.953535 5 1 0 3.056004 -0.717075 2.457193 6 1 0 1.310365 -0.896813 2.631587 7 1 0 2.074281 -1.199140 1.069678 8 6 0 -1.023950 -0.248555 -0.280629 9 6 0 -1.387184 -1.039926 -1.366058 10 6 0 -0.522173 -1.180248 -2.444261 11 6 0 0.706812 -0.523996 -2.431483 12 6 0 1.067418 0.262933 -1.346772 13 1 0 2.018639 0.781843 -1.354560 14 1 0 1.383252 -0.623896 -3.272073 15 1 0 -0.802844 -1.793406 -3.292247 16 1 0 -2.346725 -1.543166 -1.368299 17 1 0 -1.705369 -0.138662 0.555889 18 1 0 2.739390 1.217712 0.909741 19 1 0 2.039673 1.542214 2.479352 20 35 0 0.526672 3.199658 0.488405 21 1 0 -0.203353 1.151098 1.690942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499659 0.000000 3 C 2.578492 1.527746 0.000000 4 C 3.064655 2.549318 1.533181 0.000000 5 H 4.090281 3.487406 2.164508 1.092039 0.000000 6 H 3.353238 2.805483 2.185914 1.093485 1.763511 7 H 2.796195 2.847476 2.185459 1.090533 1.766738 8 C 1.395191 2.502418 3.690986 3.853096 4.935707 9 C 2.423462 3.789487 4.859733 4.838154 5.870554 10 C 2.801702 4.300944 5.169010 5.157383 6.086224 11 C 2.420410 3.804550 4.444935 4.601080 5.427258 12 C 1.398212 2.531932 3.131028 3.554757 4.402844 13 H 2.152412 2.745905 2.947602 3.571120 4.225203 14 H 3.399305 4.673284 5.129795 5.274873 5.969193 15 H 3.885130 5.384339 6.219906 6.120646 7.007514 16 H 3.401244 4.648527 5.758025 5.636526 6.671304 17 H 2.147525 2.693790 3.930678 4.075584 5.159476 18 H 2.902252 2.154597 1.092895 2.159160 2.497650 19 H 3.480975 2.137823 1.091733 2.168635 2.477460 20 Br 2.906984 2.027946 2.898021 4.331574 5.061071 21 H 2.122395 1.087759 2.154931 2.881647 3.834138 6 7 8 9 10 6 H 0.000000 7 H 1.764802 0.000000 8 C 3.788174 3.510837 0.000000 9 C 4.824771 4.235553 1.391533 0.000000 10 C 5.403958 4.369176 2.408555 1.389409 0.000000 11 C 5.112528 3.818890 2.774451 2.405438 1.393282 12 C 4.151069 2.998443 2.402520 2.779008 2.411235 13 H 4.382797 3.131185 3.387093 3.862461 3.390129 14 H 5.910414 4.433873 3.858009 3.388405 2.150684 15 H 6.353057 5.259029 3.391945 2.149276 1.083429 16 H 5.458128 5.060374 2.146806 1.083501 2.149045 17 H 3.738712 3.959085 1.084514 2.146485 3.389064 18 H 3.078649 2.511797 4.210659 5.225400 5.257122 19 H 2.550279 3.082759 4.495569 5.761769 6.181976 20 Br 4.689187 4.699191 3.858240 5.007589 5.374401 21 H 2.714792 3.331247 2.553330 3.943005 4.757806 11 12 13 14 15 11 C 0.000000 12 C 1.387765 0.000000 13 H 2.141464 1.083582 0.000000 14 H 1.083578 2.143128 2.461030 0.000000 15 H 2.152063 3.392828 4.283375 2.479349 0.000000 16 H 3.390156 3.862490 4.945934 4.287440 2.479469 17 H 3.858949 3.386702 4.285485 4.942501 4.284959 18 H 4.281202 2.966301 2.415890 4.766360 6.266654 19 H 5.491998 4.149827 3.908643 6.180761 7.246904 20 Br 4.735377 3.504945 3.386491 5.430882 6.402470 21 H 4.541885 3.410484 3.787965 5.504491 5.819077 16 17 18 19 20 16 H 0.000000 17 H 2.467077 0.000000 18 H 6.219363 4.660563 0.000000 19 H 6.600339 4.533255 1.748881 0.000000 20 Br 5.847918 4.016334 3.000292 3.000027 0.000000 21 H 4.605654 2.282077 3.045398 2.409508 2.485081 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3650132 0.5967735 0.4936236 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 742.4090793573 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.31D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.000224 -0.000223 -0.000019 Rot= 1.000000 -0.000023 -0.000018 -0.000050 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) = -2923.83647638 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001040507 0.001603172 -0.001434406 2 6 -0.001835509 -0.002155753 0.002854206 3 6 0.001680641 0.000141836 -0.003462334 4 6 -0.000891636 0.000411291 0.002035328 5 1 0.000002274 -0.000002699 0.000004145 6 1 0.000002566 -0.000000030 0.000001314 7 1 0.000001317 0.000000664 0.000001247 8 6 -0.000002298 0.000004437 0.000004133 9 6 0.000002596 -0.000001285 -0.000000289 10 6 -0.000000780 0.000000584 0.000000116 11 6 -0.000001251 -0.000000793 -0.000000897 12 6 0.000000246 -0.000004070 0.000000041 13 1 -0.000000561 0.000002101 0.000001376 14 1 0.000000848 -0.000001560 0.000000608 15 1 -0.000000009 -0.000000873 0.000000874 16 1 -0.000001748 0.000002149 -0.000001419 17 1 0.000000406 -0.000001273 -0.000000741 18 1 0.000000715 0.000000466 -0.000000437 19 1 0.000000679 0.000002062 -0.000002300 20 35 -0.000000559 0.000001601 -0.000001151 21 1 0.000001558 -0.000002026 0.000000587 ------------------------------------------------------------------- Cartesian Forces: Max 0.003462334 RMS 0.000814672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002111737 RMS 0.000348423 Search for a local minimum. Step number 4 out of a maximum of 115 on scan point 52 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.17D-08 DEPred=-6.78D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.77D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00250 0.00298 0.01504 0.01658 0.01898 Eigenvalues --- 0.02053 0.02185 0.02244 0.02315 0.02580 Eigenvalues --- 0.02714 0.02858 0.03490 0.04191 0.05211 Eigenvalues --- 0.05327 0.05555 0.07600 0.09976 0.10840 Eigenvalues --- 0.11883 0.12181 0.12633 0.13173 0.14539 Eigenvalues --- 0.14750 0.15742 0.15868 0.16204 0.17309 Eigenvalues --- 0.20846 0.21301 0.22050 0.22093 0.22816 Eigenvalues --- 0.23077 0.27746 0.29403 0.31502 0.33116 Eigenvalues --- 0.33962 0.34129 0.34544 0.34805 0.35155 Eigenvalues --- 0.35300 0.35429 0.35572 0.35583 0.35655 Eigenvalues --- 0.35949 0.42483 0.42553 0.44853 0.47247 Eigenvalues --- 0.484471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.41018208D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09370 -0.10071 0.00701 Iteration 1 RMS(Cart)= 0.00006742 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83394 0.00001 0.00000 0.00003 0.00003 2.83398 R2 2.63653 0.00000 0.00000 -0.00000 0.00000 2.63653 R3 2.64224 -0.00000 -0.00001 0.00000 -0.00001 2.64223 R4 2.88702 -0.00000 0.00000 -0.00002 -0.00002 2.88700 R5 3.83226 0.00000 0.00004 -0.00004 -0.00000 3.83226 R6 2.05557 -0.00000 -0.00000 0.00000 0.00000 2.05557 R7 2.89729 -0.00000 -0.00001 -0.00001 -0.00002 2.89728 R8 2.06527 0.00000 0.00000 0.00000 0.00000 2.06528 R9 2.06308 -0.00000 0.00000 -0.00001 -0.00000 2.06307 R10 2.06365 0.00000 0.00000 0.00001 0.00002 2.06367 R11 2.06639 -0.00000 0.00000 -0.00001 -0.00001 2.06638 R12 2.06081 -0.00000 -0.00000 -0.00000 -0.00001 2.06080 R13 2.62962 0.00000 -0.00000 0.00000 0.00000 2.62962 R14 2.04943 -0.00000 -0.00000 -0.00000 -0.00000 2.04943 R15 2.62560 -0.00000 -0.00000 0.00000 0.00000 2.62560 R16 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 R17 2.63292 -0.00000 0.00000 -0.00000 -0.00000 2.63292 R18 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R19 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R20 2.04767 0.00000 -0.00000 0.00000 0.00000 2.04767 R21 2.04767 0.00000 0.00000 0.00000 0.00000 2.04767 A1 2.08731 -0.00000 0.00000 -0.00001 -0.00001 2.08730 A2 2.12492 -0.00000 -0.00000 0.00000 -0.00000 2.12492 A3 2.07081 0.00000 0.00000 0.00001 0.00001 2.07082 A4 2.03845 0.00001 0.00004 -0.00002 0.00001 2.03847 A5 1.92138 -0.00079 0.00000 -0.00000 -0.00000 1.92138 A6 1.90571 0.00077 -0.00002 -0.00000 -0.00002 1.90569 A7 1.89127 -0.00007 -0.00001 0.00003 0.00003 1.89130 A8 1.91658 0.00006 -0.00000 -0.00002 -0.00003 1.91655 A9 1.77157 -0.00000 -0.00002 0.00003 0.00001 1.77158 A10 1.96850 0.00001 0.00002 -0.00004 -0.00003 1.96848 A11 1.91087 -0.00003 -0.00001 0.00001 0.00000 1.91087 A12 1.88924 0.00003 0.00000 0.00000 0.00000 1.88924 A13 1.91058 0.00083 -0.00001 0.00002 0.00001 1.91059 A14 1.92479 -0.00084 0.00001 0.00002 0.00003 1.92482 A15 1.85639 -0.00000 -0.00001 -0.00001 -0.00002 1.85637 A16 1.91879 0.00000 -0.00002 0.00003 0.00001 1.91880 A17 1.94700 0.00000 -0.00001 0.00002 0.00001 1.94701 A18 1.94950 -0.00000 0.00002 -0.00002 0.00000 1.94950 A19 1.87779 -0.00000 -0.00001 -0.00003 -0.00003 1.87775 A20 1.88652 -0.00000 0.00000 -0.00001 -0.00001 1.88650 A21 1.88168 0.00000 0.00001 0.00001 0.00002 1.88170 A22 2.10897 -0.00000 0.00000 -0.00001 -0.00001 2.10895 A23 2.08527 0.00000 -0.00000 0.00002 0.00002 2.08529 A24 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A25 2.09467 0.00000 -0.00000 0.00001 0.00001 2.09467 A26 2.09084 -0.00000 0.00000 -0.00000 0.00000 2.09084 A27 2.09767 -0.00000 -0.00000 -0.00001 -0.00001 2.09766 A28 2.08803 0.00000 -0.00000 0.00000 0.00000 2.08803 A29 2.09815 -0.00000 0.00000 -0.00000 -0.00000 2.09815 A30 2.09700 0.00000 0.00000 -0.00000 -0.00000 2.09700 A31 2.09840 -0.00000 0.00000 -0.00001 -0.00001 2.09839 A32 2.09452 0.00000 -0.00001 0.00001 0.00000 2.09453 A33 2.09026 0.00000 0.00000 -0.00000 0.00000 2.09026 A34 2.10547 0.00000 -0.00000 0.00000 0.00000 2.10547 A35 2.09008 -0.00000 -0.00001 -0.00001 -0.00003 2.09005 A36 2.08752 0.00000 0.00001 0.00001 0.00002 2.08755 D1 2.22464 0.00051 0.00005 0.00002 0.00008 2.22472 D2 -1.89282 -0.00025 0.00008 0.00005 0.00013 -1.89269 D3 0.03780 -0.00025 0.00005 0.00007 0.00012 0.03793 D4 -0.89818 0.00051 0.00004 0.00002 0.00007 -0.89812 D5 1.26754 -0.00025 0.00007 0.00005 0.00012 1.26766 D6 -3.08502 -0.00025 0.00004 0.00008 0.00011 -3.08491 D7 -3.11430 -0.00000 -0.00001 -0.00000 -0.00001 -3.11431 D8 0.02778 -0.00000 -0.00002 -0.00001 -0.00004 0.02774 D9 0.00911 -0.00000 -0.00000 -0.00000 -0.00000 0.00910 D10 -3.13200 -0.00000 -0.00001 -0.00002 -0.00003 -3.13202 D11 3.11568 -0.00000 0.00001 -0.00002 -0.00001 3.11567 D12 -0.04202 -0.00000 0.00001 -0.00004 -0.00004 -0.04206 D13 -0.00732 -0.00000 -0.00000 -0.00001 -0.00002 -0.00733 D14 3.11817 -0.00000 -0.00000 -0.00004 -0.00004 3.11812 D15 -0.94248 -0.00211 -0.00000 0.00000 -0.00000 -0.94248 D16 1.18940 -0.00107 -0.00001 -0.00000 -0.00001 1.18939 D17 -3.07705 -0.00107 -0.00002 -0.00000 -0.00003 -3.07708 D18 -3.12347 -0.00100 -0.00003 -0.00001 -0.00004 -3.12351 D19 -0.99160 0.00005 -0.00003 -0.00001 -0.00004 -0.99164 D20 1.02514 0.00004 -0.00005 -0.00001 -0.00006 1.02508 D21 1.23889 -0.00099 -0.00000 -0.00004 -0.00005 1.23885 D22 -2.91242 0.00005 -0.00001 -0.00004 -0.00005 -2.91247 D23 -0.89569 0.00005 -0.00003 -0.00004 -0.00007 -0.89576 D24 -3.08855 0.00037 0.00012 -0.00002 0.00010 -3.08845 D25 -1.00690 0.00037 0.00009 -0.00002 0.00007 -1.00682 D26 1.10044 0.00037 0.00011 -0.00001 0.00011 1.10054 D27 1.06260 -0.00019 0.00012 -0.00001 0.00011 1.06271 D28 -3.13893 -0.00019 0.00009 -0.00001 0.00008 -3.13885 D29 -1.03160 -0.00019 0.00012 -0.00000 0.00011 -1.03149 D30 -0.97407 -0.00019 0.00014 -0.00003 0.00011 -0.97396 D31 1.10758 -0.00019 0.00011 -0.00003 0.00008 1.10766 D32 -3.06827 -0.00019 0.00013 -0.00002 0.00011 -3.06816 D33 -0.00495 0.00000 0.00000 0.00002 0.00002 -0.00493 D34 3.13959 0.00000 0.00001 0.00004 0.00005 3.13964 D35 3.13615 0.00000 0.00001 0.00003 0.00004 3.13619 D36 -0.00249 0.00000 0.00003 0.00005 0.00008 -0.00241 D37 -0.00115 -0.00000 0.00000 -0.00002 -0.00001 -0.00116 D38 -3.13865 -0.00000 -0.00000 -0.00002 -0.00003 -3.13868 D39 3.13748 -0.00000 -0.00001 -0.00003 -0.00005 3.13743 D40 -0.00003 -0.00000 -0.00002 -0.00004 -0.00006 -0.00008 D41 0.00291 -0.00000 -0.00000 -0.00000 -0.00001 0.00291 D42 -3.13447 -0.00000 -0.00001 0.00000 -0.00001 -3.13448 D43 3.14042 0.00000 -0.00000 0.00001 0.00001 3.14043 D44 0.00304 -0.00000 -0.00001 0.00001 -0.00000 0.00304 D45 0.00139 0.00000 0.00001 0.00002 0.00002 0.00141 D46 -3.12412 0.00000 0.00000 0.00004 0.00005 -3.12407 D47 3.13878 0.00000 0.00001 0.00001 0.00003 3.13881 D48 0.01327 0.00000 0.00001 0.00004 0.00005 0.01333 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000254 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-9.284486D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4997 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3952 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3982 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5277 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0279 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0878 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5332 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0929 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0917 -DE/DX = 0.0 ! ! R10 R(4,5) 1.092 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0935 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0905 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3915 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3894 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3933 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3878 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0836 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.5938 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.749 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.6487 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.7948 -DE/DX = 0.0 ! ! A5 A(1,2,20) 110.0872 -DE/DX = -0.0008 ! ! A6 A(1,2,21) 109.1894 -DE/DX = 0.0008 ! ! A7 A(3,2,20) 108.3618 -DE/DX = -0.0001 ! ! A8 A(3,2,21) 109.8121 -DE/DX = 0.0001 ! ! A9 A(20,2,21) 101.5036 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.7868 -DE/DX = 0.0 ! ! A11 A(2,3,18) 109.4849 -DE/DX = 0.0 ! ! A12 A(2,3,19) 108.2455 -DE/DX = 0.0 ! ! A13 A(4,3,18) 109.4683 -DE/DX = 0.0008 ! ! A14 A(4,3,19) 110.2824 -DE/DX = -0.0008 ! ! A15 A(18,3,19) 106.3633 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.9384 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.5547 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.6982 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.5893 -DE/DX = 0.0 ! ! A20 A(5,4,7) 108.0894 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.8122 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.8349 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.4774 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.6877 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.0156 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7964 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.1878 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.6351 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2153 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1492 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.2292 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0074 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.763 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6346 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.7526 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.6063 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 127.4625 -DE/DX = 0.0005 ! ! D2 D(8,1,2,20) -108.4504 -DE/DX = -0.0003 ! ! D3 D(8,1,2,21) 2.166 -DE/DX = -0.0003 ! ! D4 D(12,1,2,3) -51.4622 -DE/DX = 0.0005 ! ! D5 D(12,1,2,20) 72.6248 -DE/DX = -0.0003 ! ! D6 D(12,1,2,21) -176.7587 -DE/DX = -0.0003 ! ! D7 D(2,1,8,9) -178.4364 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.5918 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.5217 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.4502 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 178.5154 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -2.4076 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.4192 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 178.6578 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -54.0 -DE/DX = -0.0021 ! ! D16 D(1,2,3,18) 68.1474 -DE/DX = -0.0011 ! ! D17 D(1,2,3,19) -176.3022 -DE/DX = -0.0011 ! ! D18 D(20,2,3,4) -178.9617 -DE/DX = -0.001 ! ! D19 D(20,2,3,18) -56.8144 -DE/DX = 0.0 ! ! D20 D(20,2,3,19) 58.7361 -DE/DX = 0.0 ! ! D21 D(21,2,3,4) 70.9832 -DE/DX = -0.001 ! ! D22 D(21,2,3,18) -166.8695 -DE/DX = 0.0001 ! ! D23 D(21,2,3,19) -51.319 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -176.9608 -DE/DX = 0.0004 ! ! D25 D(2,3,4,6) -57.6909 -DE/DX = 0.0004 ! ! D26 D(2,3,4,7) 63.0503 -DE/DX = 0.0004 ! ! D27 D(18,3,4,5) 60.8825 -DE/DX = -0.0002 ! ! D28 D(18,3,4,6) -179.8476 -DE/DX = -0.0002 ! ! D29 D(18,3,4,7) -59.1063 -DE/DX = -0.0002 ! ! D30 D(19,3,4,5) -55.8101 -DE/DX = -0.0002 ! ! D31 D(19,3,4,6) 63.4599 -DE/DX = -0.0002 ! ! D32 D(19,3,4,7) -175.7989 -DE/DX = -0.0002 ! ! D33 D(1,8,9,10) -0.2838 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.8855 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.688 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.1427 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.0657 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.8317 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.7644 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) -0.0016 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.1668 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.5921 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.9329 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.174 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) 0.0794 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.9989 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.8389 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.7606 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01709923 RMS(Int)= 0.00824119 Iteration 2 RMS(Cart)= 0.00019912 RMS(Int)= 0.00824023 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00824023 Iteration 1 RMS(Cart)= 0.01111069 RMS(Int)= 0.00535805 Iteration 2 RMS(Cart)= 0.00722487 RMS(Int)= 0.00593478 Iteration 3 RMS(Cart)= 0.00469787 RMS(Int)= 0.00681667 Iteration 4 RMS(Cart)= 0.00305482 RMS(Int)= 0.00753307 Iteration 5 RMS(Cart)= 0.00198652 RMS(Int)= 0.00804290 Iteration 6 RMS(Cart)= 0.00129187 RMS(Int)= 0.00838953 Iteration 7 RMS(Cart)= 0.00084015 RMS(Int)= 0.00862051 Iteration 8 RMS(Cart)= 0.00054639 RMS(Int)= 0.00877289 Iteration 9 RMS(Cart)= 0.00035535 RMS(Int)= 0.00887286 Iteration 10 RMS(Cart)= 0.00023111 RMS(Int)= 0.00893823 Iteration 11 RMS(Cart)= 0.00015031 RMS(Int)= 0.00898089 Iteration 12 RMS(Cart)= 0.00009776 RMS(Int)= 0.00900869 Iteration 13 RMS(Cart)= 0.00006358 RMS(Int)= 0.00902680 Iteration 14 RMS(Cart)= 0.00004135 RMS(Int)= 0.00903859 Iteration 15 RMS(Cart)= 0.00002689 RMS(Int)= 0.00904626 Iteration 16 RMS(Cart)= 0.00001749 RMS(Int)= 0.00905125 Iteration 17 RMS(Cart)= 0.00001138 RMS(Int)= 0.00905450 Iteration 18 RMS(Cart)= 0.00000740 RMS(Int)= 0.00905661 Iteration 19 RMS(Cart)= 0.00000481 RMS(Int)= 0.00905799 Iteration 20 RMS(Cart)= 0.00000313 RMS(Int)= 0.00905888 Iteration 21 RMS(Cart)= 0.00000204 RMS(Int)= 0.00905946 Iteration 22 RMS(Cart)= 0.00000132 RMS(Int)= 0.00905984 Iteration 23 RMS(Cart)= 0.00000086 RMS(Int)= 0.00906009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211467 0.420155 -0.248258 2 6 0 0.586202 1.257022 0.938461 3 6 0 1.916937 0.932994 1.615441 4 6 0 2.094364 -0.566148 1.884842 5 1 0 3.041277 -0.742404 2.399538 6 1 0 1.295047 -0.957701 2.520396 7 1 0 2.098794 -1.144366 0.959935 8 6 0 -1.022781 -0.229991 -0.270737 9 6 0 -1.383403 -1.038846 -1.344102 10 6 0 -0.512583 -1.202697 -2.414308 11 6 0 0.719590 -0.552380 -2.405702 12 6 0 1.077559 0.252053 -1.333004 13 1 0 2.031386 0.766101 -1.344208 14 1 0 1.400612 -0.670641 -3.240208 15 1 0 -0.791185 -1.829550 -3.252925 16 1 0 -2.345451 -1.537286 -1.343281 17 1 0 -1.708691 -0.101832 0.559507 18 1 0 2.741654 1.243617 0.968965 19 1 0 1.992939 1.535591 2.522693 20 35 0 0.538278 3.242161 0.526537 21 1 0 -0.222454 1.165174 1.660248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499692 0.000000 3 C 2.577790 1.527793 0.000000 4 C 3.011347 2.548360 1.533455 0.000000 5 H 4.046009 3.487097 2.164696 1.092072 0.000000 6 H 3.276901 2.812469 2.186417 1.093687 1.763598 7 H 2.733031 2.838144 2.185905 1.090784 1.767004 8 C 1.395193 2.502438 3.681323 3.804749 4.889734 9 C 2.423462 3.789518 4.851730 4.769108 5.803491 10 C 2.801726 4.301001 5.167457 5.067945 6.001242 11 C 2.420450 3.804623 4.450793 4.505437 5.340100 12 C 1.398230 2.531985 3.140313 3.472446 4.333244 13 H 2.152414 2.745931 2.966559 3.493654 4.160661 14 H 3.399363 4.673374 5.139607 5.172848 5.873982 15 H 3.885165 5.384407 6.218244 6.026544 6.915200 16 H 3.401247 4.648558 5.746674 5.574571 6.607372 17 H 2.147548 2.693812 3.915487 4.054051 5.134028 18 H 2.926016 2.155710 1.092966 2.129099 2.465885 19 H 3.477931 2.136890 1.091790 2.198738 2.510666 20 Br 2.944628 2.027993 2.901494 4.332392 5.064573 21 H 2.094215 1.087813 2.152420 2.900960 3.851928 6 7 8 9 10 6 H 0.000000 7 H 1.765189 0.000000 8 C 3.700313 3.477767 0.000000 9 C 4.702662 4.176771 1.391549 0.000000 10 C 5.261070 4.267108 2.408601 1.389430 0.000000 11 C 4.976131 3.685127 2.774503 2.405457 1.393283 12 C 4.044689 2.872365 2.402542 2.779006 2.411237 13 H 4.295213 2.993911 3.387104 3.862461 3.390140 14 H 5.768719 4.284049 3.858078 3.388441 2.150699 15 H 6.200300 5.154575 3.392001 2.149311 1.083440 16 H 5.340145 5.021006 2.146818 1.083504 2.149059 17 H 3.687823 3.967891 1.084528 2.146517 3.389123 18 H 3.057027 2.473017 4.228398 5.251287 5.293491 19 H 2.589124 3.104124 4.473823 5.742778 6.176555 20 Br 4.710310 4.675967 3.889523 5.051650 5.432277 21 H 2.747593 3.348523 2.513108 3.902772 4.721546 11 12 13 14 15 11 C 0.000000 12 C 1.387780 0.000000 13 H 2.141487 1.083585 0.000000 14 H 1.083594 2.143165 2.461081 0.000000 15 H 2.152067 3.392841 4.283399 2.479356 0.000000 16 H 3.390170 3.862491 4.945936 4.287469 2.479496 17 H 3.859016 3.386742 4.285511 4.942585 4.285028 18 H 4.324665 3.008567 2.466429 4.814553 6.304734 19 H 5.501828 4.165548 3.942907 6.199140 7.241082 20 Br 4.798900 3.562227 3.443825 5.499273 6.463285 21 H 4.513246 3.388714 3.777011 5.478963 5.781963 16 17 18 19 20 16 H 0.000000 17 H 2.467102 0.000000 18 H 6.241678 4.667275 0.000000 19 H 6.573427 4.498590 1.749255 0.000000 20 Br 5.886869 4.028926 3.007456 3.002176 0.000000 21 H 4.564164 2.241837 3.044662 2.406031 2.485536 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3936913 0.5853333 0.4888932 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 741.0852053821 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.31D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.007307 0.029219 0.027768 Rot= 0.999999 -0.000788 -0.000469 0.000469 Ang= -0.12 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83514954 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002665078 0.004877805 -0.004693820 2 6 -0.005592563 -0.005721511 0.006314385 3 6 0.004652643 -0.000498736 -0.009617450 4 6 -0.002483065 0.000489691 0.006691975 5 1 0.000002797 0.000058318 0.000141438 6 1 0.000173214 -0.000637088 -0.000006747 7 1 0.000015521 0.000803922 0.000456608 8 6 0.000060636 0.000193596 -0.000072549 9 6 0.000070840 -0.000087746 0.000106106 10 6 0.000061762 0.000034710 0.000035158 11 6 0.000167817 -0.000063378 -0.000162584 12 6 -0.000532647 0.000230457 -0.000482622 13 1 0.000090390 0.000085895 0.000086204 14 1 -0.000017484 -0.000035748 -0.000023876 15 1 -0.000005385 0.000012117 0.000005526 16 1 0.000008627 0.000005150 0.000012474 17 1 -0.000044334 0.000028159 -0.000022322 18 1 -0.000490501 0.003083810 -0.000320537 19 1 0.000339558 -0.002723874 0.001097321 20 35 -0.000004556 -0.002331084 -0.001498924 21 1 0.000861649 0.002195534 0.001954236 ------------------------------------------------------------------- Cartesian Forces: Max 0.009617450 RMS 0.002390768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006754684 RMS 0.001362028 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 53 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00250 0.00298 0.01502 0.01658 0.01898 Eigenvalues --- 0.02053 0.02185 0.02244 0.02315 0.02581 Eigenvalues --- 0.02714 0.02859 0.03498 0.04195 0.05205 Eigenvalues --- 0.05310 0.05546 0.07600 0.09934 0.10839 Eigenvalues --- 0.11897 0.12195 0.12636 0.13191 0.14535 Eigenvalues --- 0.14720 0.15741 0.15868 0.16204 0.17328 Eigenvalues --- 0.20821 0.21309 0.22050 0.22129 0.22816 Eigenvalues --- 0.23014 0.27748 0.29384 0.31513 0.33139 Eigenvalues --- 0.33963 0.34134 0.34545 0.34810 0.35166 Eigenvalues --- 0.35301 0.35430 0.35572 0.35583 0.35655 Eigenvalues --- 0.35955 0.42484 0.42559 0.44854 0.47248 Eigenvalues --- 0.484471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.93628237D-04 EMin= 2.49553075D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02528481 RMS(Int)= 0.00044209 Iteration 2 RMS(Cart)= 0.00050709 RMS(Int)= 0.00010260 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010260 Iteration 1 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000168 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83401 0.00055 0.00000 0.00043 0.00043 2.83443 R2 2.63653 -0.00016 0.00000 -0.00060 -0.00060 2.63593 R3 2.64227 0.00018 0.00000 0.00014 0.00014 2.64241 R4 2.88711 0.00111 0.00000 0.00394 0.00394 2.89105 R5 3.83235 -0.00198 0.00000 -0.00586 -0.00586 3.82649 R6 2.05567 0.00047 0.00000 0.00036 0.00036 2.05603 R7 2.89781 0.00031 0.00000 -0.00075 -0.00075 2.89706 R8 2.06541 0.00070 0.00000 0.00066 0.00066 2.06607 R9 2.06318 -0.00057 0.00000 0.00005 0.00005 2.06323 R10 2.06372 0.00006 0.00000 0.00015 0.00015 2.06387 R11 2.06677 0.00010 0.00000 -0.00021 -0.00021 2.06656 R12 2.06128 -0.00081 0.00000 -0.00155 -0.00155 2.05973 R13 2.62965 -0.00002 0.00000 0.00040 0.00040 2.63004 R14 2.04946 0.00001 0.00000 -0.00005 -0.00005 2.04941 R15 2.62564 0.00006 0.00000 -0.00027 -0.00027 2.62538 R16 2.04753 -0.00001 0.00000 0.00001 0.00001 2.04753 R17 2.63292 -0.00006 0.00000 0.00030 0.00030 2.63322 R18 2.04740 -0.00001 0.00000 -0.00002 -0.00002 2.04739 R19 2.62252 0.00004 0.00000 -0.00030 -0.00030 2.62223 R20 2.04770 0.00001 0.00000 -0.00002 -0.00002 2.04767 R21 2.04768 0.00012 0.00000 0.00036 0.00036 2.04804 A1 2.08729 -0.00004 0.00000 0.00044 0.00044 2.08773 A2 2.12493 0.00014 0.00000 -0.00076 -0.00076 2.12417 A3 2.07082 -0.00010 0.00000 0.00033 0.00033 2.07115 A4 2.03748 0.00221 0.00000 0.00622 0.00598 2.04346 A5 1.96016 -0.00519 0.00000 -0.03090 -0.03085 1.92931 A6 1.86730 0.00346 0.00000 0.02937 0.02932 1.89663 A7 1.89462 0.00097 0.00000 -0.00168 -0.00184 1.89278 A8 1.91301 -0.00197 0.00000 -0.00159 -0.00192 1.91109 A9 1.77201 0.00031 0.00000 -0.00135 -0.00111 1.77089 A10 1.96706 0.00237 0.00000 0.01185 0.01161 1.97867 A11 1.91227 -0.00222 0.00000 -0.00535 -0.00585 1.90642 A12 1.88787 0.00089 0.00000 -0.00040 -0.00047 1.88740 A13 1.86968 0.00346 0.00000 0.03183 0.03182 1.90149 A14 1.96659 -0.00483 0.00000 -0.03538 -0.03523 1.93136 A15 1.85680 0.00021 0.00000 -0.00279 -0.00251 1.85430 A16 1.91868 -0.00014 0.00000 -0.00257 -0.00257 1.91611 A17 1.94715 0.00111 0.00000 0.00300 0.00300 1.95015 A18 1.94952 -0.00080 0.00000 0.00029 0.00029 1.94981 A19 1.87763 -0.00035 0.00000 -0.00065 -0.00065 1.87698 A20 1.88657 0.00030 0.00000 0.00067 0.00067 1.88725 A21 1.88171 -0.00012 0.00000 -0.00080 -0.00080 1.88091 A22 2.10894 -0.00001 0.00000 -0.00046 -0.00046 2.10848 A23 2.08529 0.00003 0.00000 0.00044 0.00044 2.08573 A24 2.08895 -0.00002 0.00000 0.00002 0.00002 2.08898 A25 2.09469 0.00008 0.00000 0.00022 0.00022 2.09491 A26 2.09083 -0.00005 0.00000 -0.00008 -0.00008 2.09076 A27 2.09766 -0.00003 0.00000 -0.00015 -0.00015 2.09751 A28 2.08803 0.00004 0.00000 0.00012 0.00012 2.08815 A29 2.09816 -0.00002 0.00000 -0.00014 -0.00014 2.09803 A30 2.09699 -0.00001 0.00000 0.00001 0.00001 2.09700 A31 2.09838 -0.00019 0.00000 -0.00040 -0.00040 2.09798 A32 2.09453 0.00005 0.00000 -0.00001 -0.00001 2.09451 A33 2.09027 0.00014 0.00000 0.00041 0.00041 2.09069 A34 2.10549 0.00018 0.00000 0.00018 0.00018 2.10566 A35 2.09005 -0.00018 0.00000 -0.00132 -0.00132 2.08873 A36 2.08754 0.00001 0.00000 0.00116 0.00116 2.08869 D1 2.19944 0.00095 0.00000 -0.00562 -0.00555 2.19388 D2 -1.87962 -0.00053 0.00000 -0.03117 -0.03099 -1.91060 D3 0.05007 -0.00075 0.00000 -0.03137 -0.03161 0.01846 D4 -0.92340 0.00084 0.00000 -0.00656 -0.00649 -0.92989 D5 1.28074 -0.00065 0.00000 -0.03211 -0.03193 1.24881 D6 -3.07276 -0.00087 0.00000 -0.03231 -0.03256 -3.10532 D7 -3.11431 0.00004 0.00000 0.00025 0.00025 -3.11407 D8 0.02774 -0.00002 0.00000 -0.00004 -0.00005 0.02770 D9 0.00910 0.00016 0.00000 0.00115 0.00115 0.01025 D10 -3.13202 0.00009 0.00000 0.00086 0.00086 -3.13117 D11 3.11567 -0.00002 0.00000 -0.00014 -0.00014 3.11554 D12 -0.04206 0.00005 0.00000 0.00064 0.00064 -0.04142 D13 -0.00733 -0.00014 0.00000 -0.00107 -0.00107 -0.00841 D14 3.11812 -0.00007 0.00000 -0.00030 -0.00030 3.11783 D15 -0.83776 -0.00675 0.00000 0.00000 0.00001 -0.83776 D16 1.24218 -0.00239 0.00000 0.04404 0.04398 1.28616 D17 -3.02379 -0.00284 0.00000 0.03764 0.03765 -2.98613 D18 -3.07406 -0.00224 0.00000 0.03933 0.03937 -3.03469 D19 -0.99411 0.00213 0.00000 0.08337 0.08335 -0.91077 D20 1.02310 0.00168 0.00000 0.07697 0.07702 1.10012 D21 1.28784 -0.00212 0.00000 0.04253 0.04253 1.33037 D22 -2.91540 0.00224 0.00000 0.08657 0.08650 -2.82890 D23 -0.89818 0.00179 0.00000 0.08017 0.08017 -0.81801 D24 -3.10696 0.00048 0.00000 0.02608 0.02620 -3.08075 D25 -1.02548 0.00066 0.00000 0.02549 0.02561 -0.99986 D26 1.08202 0.00072 0.00000 0.02676 0.02689 1.10891 D27 1.07170 -0.00051 0.00000 0.00429 0.00406 1.07576 D28 -3.13001 -0.00033 0.00000 0.00370 0.00347 -3.12654 D29 -1.02251 -0.00027 0.00000 0.00498 0.00475 -1.01777 D30 -0.96439 -0.00023 0.00000 0.00751 0.00762 -0.95678 D31 1.11709 -0.00005 0.00000 0.00692 0.00703 1.12411 D32 -3.05861 0.00001 0.00000 0.00819 0.00830 -3.05030 D33 -0.00493 -0.00008 0.00000 -0.00063 -0.00063 -0.00556 D34 3.13964 -0.00006 0.00000 0.00031 0.00031 3.13995 D35 3.13619 -0.00002 0.00000 -0.00033 -0.00033 3.13586 D36 -0.00241 0.00000 0.00000 0.00060 0.00060 -0.00181 D37 -0.00116 -0.00001 0.00000 0.00000 0.00000 -0.00116 D38 -3.13868 0.00002 0.00000 0.00044 0.00044 -3.13824 D39 3.13743 -0.00004 0.00000 -0.00094 -0.00094 3.13650 D40 -0.00008 -0.00001 0.00000 -0.00050 -0.00050 -0.00059 D41 0.00291 0.00003 0.00000 0.00007 0.00007 0.00298 D42 -3.13448 0.00002 0.00000 0.00001 0.00001 -3.13448 D43 3.14043 0.00000 0.00000 -0.00036 -0.00036 3.14007 D44 0.00304 -0.00001 0.00000 -0.00043 -0.00043 0.00261 D45 0.00141 0.00004 0.00000 0.00047 0.00047 0.00188 D46 -3.12407 -0.00002 0.00000 -0.00028 -0.00028 -3.12436 D47 3.13881 0.00005 0.00000 0.00053 0.00053 3.13934 D48 0.01333 -0.00002 0.00000 -0.00022 -0.00022 0.01311 Item Value Threshold Converged? Maximum Force 0.002703 0.000450 NO RMS Force 0.000786 0.000300 NO Maximum Displacement 0.125805 0.001800 NO RMS Displacement 0.025151 0.001200 NO Predicted change in Energy=-5.188839D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206790 0.416525 -0.250637 2 6 0 0.585204 1.249423 0.937992 3 6 0 1.915794 0.925731 1.620103 4 6 0 2.108867 -0.569558 1.897769 5 1 0 3.044497 -0.727338 2.438603 6 1 0 1.300385 -0.975000 2.512490 7 1 0 2.148265 -1.149199 0.975551 8 6 0 -1.026352 -0.235094 -0.271358 9 6 0 -1.389024 -1.040370 -1.346993 10 6 0 -0.521827 -1.198145 -2.420865 11 6 0 0.709263 -0.545423 -2.414195 12 6 0 1.069168 0.255127 -1.339446 13 1 0 2.021907 0.771597 -1.350479 14 1 0 1.387403 -0.659036 -3.251673 15 1 0 -0.802506 -1.821850 -3.261122 16 1 0 -2.350413 -1.540086 -1.345278 17 1 0 -1.709774 -0.111543 0.561594 18 1 0 2.737846 1.279191 0.991899 19 1 0 1.971112 1.499938 2.547082 20 35 0 0.572179 3.217037 0.459963 21 1 0 -0.219223 1.199101 1.668828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499918 0.000000 3 C 2.584502 1.529876 0.000000 4 C 3.034123 2.559572 1.533057 0.000000 5 H 4.073453 3.493929 2.162534 1.092154 0.000000 6 H 3.281336 2.817549 2.188118 1.093576 1.763157 7 H 2.779272 2.863207 2.185137 1.089964 1.766839 8 C 1.394875 2.502684 3.685289 3.827084 4.915079 9 C 2.423047 3.789707 4.857059 4.794307 5.838222 10 C 2.801416 4.300933 5.175159 5.095712 6.046054 11 C 2.420497 3.804473 4.460445 4.533487 5.388512 12 C 1.398303 2.531713 3.150463 3.498663 4.375022 13 H 2.151831 2.743999 2.976469 3.515305 4.201147 14 H 3.399543 4.673225 5.150231 5.200507 5.927046 15 H 3.884845 5.384330 6.226131 6.054625 6.963064 16 H 3.400861 4.648927 5.751022 5.598612 6.639531 17 H 2.147509 2.694592 3.916774 4.071506 5.148345 18 H 2.948616 2.153523 1.093317 2.152693 2.492618 19 H 3.480495 2.138380 1.091817 2.173337 2.474809 20 Br 2.912272 2.024892 2.898501 4.332089 5.058208 21 H 2.116190 1.088006 2.152999 2.932673 3.867246 6 7 8 9 10 6 H 0.000000 7 H 1.763925 0.000000 8 C 3.702833 3.531085 0.000000 9 C 4.704551 4.233021 1.391758 0.000000 10 C 5.263863 4.320583 2.408816 1.389289 0.000000 11 C 4.980581 3.731709 2.774962 2.405556 1.393440 12 C 4.050196 2.914754 2.402568 2.778682 2.410961 13 H 4.300433 3.019244 3.386710 3.862341 3.390603 14 H 5.773473 4.323031 3.858525 3.388476 2.150823 15 H 6.202734 5.206622 3.392137 2.149094 1.083430 16 H 5.341351 5.077120 2.146962 1.083508 2.148846 17 H 3.689527 4.016535 1.084499 2.146695 3.389245 18 H 3.075690 2.498990 4.249478 5.280325 5.330068 19 H 2.564446 3.085290 4.465280 5.736505 6.178583 20 Br 4.724015 4.670534 3.873931 5.023636 5.384222 21 H 2.783467 3.405899 2.544149 3.934316 4.750153 11 12 13 14 15 11 C 0.000000 12 C 1.387622 0.000000 13 H 2.142211 1.083777 0.000000 14 H 1.083582 2.143263 2.462488 0.000000 15 H 2.152208 3.392615 4.284137 2.479501 0.000000 16 H 3.390215 3.862170 4.945815 4.287407 2.479085 17 H 3.859445 3.386875 4.285020 4.943001 4.285025 18 H 4.364154 3.044399 2.501391 4.856782 6.343401 19 H 5.512715 4.179493 3.965355 6.215098 7.243098 20 Br 4.736632 3.501112 3.370399 5.428146 6.413004 21 H 4.536136 3.405988 3.784394 5.499569 5.811263 16 17 18 19 20 16 H 0.000000 17 H 2.467248 0.000000 18 H 6.269059 4.679811 0.000000 19 H 6.562605 4.481959 1.747914 0.000000 20 Br 5.867764 4.036965 2.954372 3.043272 0.000000 21 H 4.596733 2.272773 3.034618 2.378949 2.481881 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3775214 0.5945285 0.4935483 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 742.5541161827 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.29D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.001134 -0.008727 -0.025256 Rot= 0.999978 0.004867 0.000582 0.004427 Ang= 0.76 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83566918 A.U. after 11 cycles NFock= 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001918162 0.002551557 -0.002280158 2 6 -0.003580436 -0.003608879 0.004788065 3 6 0.003310660 0.000651905 -0.005766709 4 6 -0.001622108 0.000447720 0.003412482 5 1 -0.000010478 -0.000016396 -0.000030050 6 1 -0.000002535 0.000002813 -0.000028664 7 1 -0.000005938 0.000004163 -0.000092932 8 6 0.000004354 -0.000049555 -0.000009672 9 6 -0.000022034 0.000019507 0.000011125 10 6 0.000031782 0.000010240 0.000002415 11 6 -0.000009689 -0.000029555 -0.000027436 12 6 0.000017589 0.000020621 0.000013964 13 1 -0.000022113 -0.000021282 -0.000038648 14 1 0.000000198 0.000009143 -0.000002395 15 1 0.000004234 0.000001269 -0.000001484 16 1 0.000003640 -0.000003147 0.000015660 17 1 -0.000010046 0.000013156 0.000000923 18 1 -0.000003835 0.000053640 0.000118518 19 1 -0.000006254 -0.000196901 0.000042921 20 35 -0.000014313 -0.000045055 -0.000108473 21 1 0.000019160 0.000185035 -0.000019452 ------------------------------------------------------------------- Cartesian Forces: Max 0.005766709 RMS 0.001399563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003402309 RMS 0.000564481 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 53 out of 61 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= -5.20D-04 DEPred=-5.19D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 1.4283D+00 6.3123D-01 Trust test= 1.00D+00 RLast= 2.10D-01 DXMaxT set to 8.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00250 0.00299 0.01482 0.01660 0.01898 Eigenvalues --- 0.02052 0.02185 0.02244 0.02315 0.02581 Eigenvalues --- 0.02714 0.02858 0.03490 0.04192 0.05194 Eigenvalues --- 0.05317 0.05554 0.07631 0.09993 0.10797 Eigenvalues --- 0.11868 0.12191 0.12633 0.13178 0.14542 Eigenvalues --- 0.14772 0.15738 0.15869 0.16189 0.17294 Eigenvalues --- 0.20867 0.21309 0.22051 0.22235 0.22811 Eigenvalues --- 0.23191 0.27737 0.29391 0.31504 0.33135 Eigenvalues --- 0.33963 0.34127 0.34549 0.34830 0.35160 Eigenvalues --- 0.35303 0.35430 0.35572 0.35583 0.35655 Eigenvalues --- 0.35951 0.42485 0.42551 0.44853 0.47246 Eigenvalues --- 0.484451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.32290836D-06 EMin= 2.49876299D-03 Quartic linear search produced a step of 0.04781. Iteration 1 RMS(Cart)= 0.00390045 RMS(Int)= 0.00000688 Iteration 2 RMS(Cart)= 0.00000664 RMS(Int)= 0.00000517 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000517 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83443 -0.00005 0.00002 -0.00017 -0.00015 2.83428 R2 2.63593 0.00002 -0.00003 0.00007 0.00005 2.63598 R3 2.64241 0.00004 0.00001 0.00007 0.00007 2.64248 R4 2.89105 0.00020 0.00019 0.00070 0.00088 2.89193 R5 3.82649 -0.00002 -0.00028 0.00078 0.00050 3.82699 R6 2.05603 -0.00004 0.00002 -0.00031 -0.00029 2.05575 R7 2.89706 -0.00004 -0.00004 0.00005 0.00001 2.89707 R8 2.06607 -0.00005 0.00003 -0.00037 -0.00034 2.06573 R9 2.06323 -0.00007 0.00000 -0.00011 -0.00011 2.06313 R10 2.06387 -0.00002 0.00001 -0.00008 -0.00007 2.06380 R11 2.06656 -0.00002 -0.00001 -0.00008 -0.00009 2.06647 R12 2.05973 0.00008 -0.00007 0.00036 0.00028 2.06002 R13 2.63004 -0.00002 0.00002 0.00000 0.00002 2.63006 R14 2.04941 0.00001 -0.00000 0.00003 0.00002 2.04943 R15 2.62538 0.00002 -0.00001 -0.00002 -0.00003 2.62535 R16 2.04753 -0.00000 0.00000 -0.00000 -0.00000 2.04753 R17 2.63322 -0.00002 0.00001 -0.00002 -0.00001 2.63321 R18 2.04739 -0.00000 -0.00000 0.00000 0.00000 2.04739 R19 2.62223 0.00002 -0.00001 0.00002 0.00000 2.62223 R20 2.04767 0.00000 -0.00000 -0.00000 -0.00000 2.04767 R21 2.04804 -0.00003 0.00002 -0.00009 -0.00007 2.04797 A1 2.08773 -0.00005 0.00002 -0.00021 -0.00018 2.08755 A2 2.12417 0.00007 -0.00004 0.00034 0.00030 2.12447 A3 2.07115 -0.00002 0.00002 -0.00015 -0.00013 2.07102 A4 2.04346 -0.00019 0.00029 -0.00165 -0.00138 2.04208 A5 1.92931 -0.00132 -0.00147 -0.00023 -0.00170 1.92761 A6 1.89663 0.00134 0.00140 0.00069 0.00209 1.89872 A7 1.89278 0.00006 -0.00009 0.00034 0.00024 1.89302 A8 1.91109 0.00019 -0.00009 0.00150 0.00139 1.91249 A9 1.77089 -0.00006 -0.00005 -0.00046 -0.00050 1.77040 A10 1.97867 -0.00022 0.00056 -0.00180 -0.00126 1.97741 A11 1.90642 0.00006 -0.00028 0.00141 0.00111 1.90753 A12 1.88740 0.00018 -0.00002 0.00019 0.00016 1.88755 A13 1.90149 0.00138 0.00152 0.00020 0.00172 1.90322 A14 1.93136 -0.00136 -0.00168 -0.00035 -0.00203 1.92934 A15 1.85430 -0.00004 -0.00012 0.00052 0.00041 1.85471 A16 1.91611 0.00004 -0.00012 0.00069 0.00057 1.91667 A17 1.95015 0.00001 0.00014 -0.00036 -0.00021 1.94993 A18 1.94981 -0.00009 0.00001 -0.00045 -0.00044 1.94937 A19 1.87698 0.00000 -0.00003 0.00034 0.00031 1.87729 A20 1.88725 0.00001 0.00003 -0.00016 -0.00013 1.88712 A21 1.88091 0.00002 -0.00004 -0.00004 -0.00008 1.88083 A22 2.10848 0.00002 -0.00002 0.00015 0.00013 2.10860 A23 2.08573 -0.00001 0.00002 -0.00005 -0.00003 2.08570 A24 2.08898 -0.00001 0.00000 -0.00010 -0.00009 2.08888 A25 2.09491 -0.00000 0.00001 -0.00005 -0.00004 2.09487 A26 2.09076 -0.00001 -0.00000 -0.00006 -0.00006 2.09069 A27 2.09751 0.00001 -0.00001 0.00011 0.00010 2.09762 A28 2.08815 0.00001 0.00001 -0.00004 -0.00004 2.08811 A29 2.09803 0.00000 -0.00001 0.00002 0.00001 2.09804 A30 2.09700 -0.00001 0.00000 0.00002 0.00002 2.09702 A31 2.09798 -0.00000 -0.00002 0.00010 0.00008 2.09806 A32 2.09451 0.00001 -0.00000 0.00008 0.00008 2.09459 A33 2.09069 -0.00000 0.00002 -0.00018 -0.00016 2.09053 A34 2.10566 0.00000 0.00001 -0.00000 0.00000 2.10567 A35 2.08873 0.00004 -0.00006 0.00029 0.00022 2.08895 A36 2.08869 -0.00004 0.00006 -0.00029 -0.00023 2.08846 D1 2.19388 0.00081 -0.00027 -0.00382 -0.00408 2.18980 D2 -1.91060 -0.00042 -0.00148 -0.00490 -0.00637 -1.91698 D3 0.01846 -0.00045 -0.00151 -0.00519 -0.00671 0.01175 D4 -0.92989 0.00082 -0.00031 -0.00279 -0.00310 -0.93299 D5 1.24881 -0.00042 -0.00153 -0.00387 -0.00538 1.24342 D6 -3.10532 -0.00044 -0.00156 -0.00415 -0.00572 -3.11104 D7 -3.11407 0.00001 0.00001 0.00092 0.00093 -3.11314 D8 0.02770 0.00001 -0.00000 0.00109 0.00109 0.02879 D9 0.01025 0.00000 0.00006 -0.00008 -0.00002 0.01023 D10 -3.13117 0.00000 0.00004 0.00009 0.00013 -3.13103 D11 3.11554 -0.00001 -0.00001 -0.00085 -0.00085 3.11468 D12 -0.04142 -0.00001 0.00003 -0.00130 -0.00127 -0.04269 D13 -0.00841 -0.00000 -0.00005 0.00018 0.00013 -0.00828 D14 3.11783 -0.00001 -0.00001 -0.00028 -0.00029 3.11753 D15 -0.83776 -0.00340 0.00000 0.00000 -0.00000 -0.83776 D16 1.28616 -0.00173 0.00210 0.00006 0.00216 1.28833 D17 -2.98613 -0.00165 0.00180 0.00152 0.00332 -2.98281 D18 -3.03469 -0.00150 0.00188 0.00131 0.00320 -3.03149 D19 -0.91077 0.00017 0.00398 0.00138 0.00536 -0.90541 D20 1.10012 0.00024 0.00368 0.00283 0.00652 1.10664 D21 1.33037 -0.00156 0.00203 0.00095 0.00298 1.33335 D22 -2.82890 0.00012 0.00414 0.00102 0.00515 -2.82375 D23 -0.81801 0.00019 0.00383 0.00247 0.00630 -0.81171 D24 -3.08075 0.00060 0.00125 -0.00051 0.00075 -3.08000 D25 -0.99986 0.00064 0.00122 0.00015 0.00138 -0.99849 D26 1.10891 0.00061 0.00129 -0.00048 0.00081 1.10972 D27 1.07576 -0.00033 0.00019 -0.00125 -0.00107 1.07469 D28 -3.12654 -0.00029 0.00017 -0.00060 -0.00045 -3.12698 D29 -1.01777 -0.00032 0.00023 -0.00122 -0.00101 -1.01877 D30 -0.95678 -0.00032 0.00036 -0.00180 -0.00143 -0.95821 D31 1.12411 -0.00028 0.00034 -0.00115 -0.00080 1.12331 D32 -3.05030 -0.00031 0.00040 -0.00177 -0.00137 -3.05167 D33 -0.00556 -0.00000 -0.00003 0.00003 0.00000 -0.00556 D34 3.13995 -0.00001 0.00001 -0.00017 -0.00016 3.13980 D35 3.13586 -0.00000 -0.00002 -0.00014 -0.00016 3.13570 D36 -0.00181 -0.00001 0.00003 -0.00035 -0.00032 -0.00213 D37 -0.00116 -0.00000 0.00000 -0.00008 -0.00008 -0.00124 D38 -3.13824 -0.00000 0.00002 -0.00002 -0.00000 -3.13825 D39 3.13650 0.00000 -0.00004 0.00012 0.00008 3.13658 D40 -0.00059 0.00000 -0.00002 0.00018 0.00016 -0.00043 D41 0.00298 0.00000 0.00000 0.00018 0.00018 0.00316 D42 -3.13448 0.00001 0.00000 0.00035 0.00035 -3.13413 D43 3.14007 0.00000 -0.00002 0.00012 0.00010 3.14017 D44 0.00261 0.00000 -0.00002 0.00030 0.00028 0.00289 D45 0.00188 -0.00000 0.00002 -0.00023 -0.00020 0.00167 D46 -3.12436 0.00000 -0.00001 0.00022 0.00021 -3.12415 D47 3.13934 -0.00000 0.00003 -0.00040 -0.00037 3.13897 D48 0.01311 -0.00000 -0.00001 0.00005 0.00004 0.01315 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.011606 0.001800 NO RMS Displacement 0.003902 0.001200 NO Predicted change in Energy=-2.769273D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.207319 0.418094 -0.250517 2 6 0 0.585476 1.251167 0.937970 3 6 0 1.916114 0.925177 1.619940 4 6 0 2.105235 -0.570843 1.896429 5 1 0 3.039960 -0.732056 2.437739 6 1 0 1.294932 -0.974692 2.509712 7 1 0 2.143801 -1.149451 0.973350 8 6 0 -1.024274 -0.236555 -0.269466 9 6 0 -1.386519 -1.043056 -1.344343 10 6 0 -0.520414 -1.199080 -2.419331 11 6 0 0.709056 -0.543304 -2.414533 12 6 0 1.068596 0.258364 -1.340493 13 1 0 2.019981 0.777200 -1.353366 14 1 0 1.386271 -0.655213 -3.252986 15 1 0 -0.800719 -1.823722 -3.259017 16 1 0 -2.346661 -1.545154 -1.341000 17 1 0 -1.706967 -0.114305 0.564290 18 1 0 2.739190 1.279030 0.993616 19 1 0 1.971149 1.496383 2.548720 20 35 0 0.577398 3.217800 0.454700 21 1 0 -0.219364 1.205242 1.668415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499839 0.000000 3 C 2.583742 1.530343 0.000000 4 C 3.031412 2.558912 1.533065 0.000000 5 H 4.071047 3.493848 2.162925 1.092116 0.000000 6 H 3.277441 2.815697 2.187936 1.093526 1.763286 7 H 2.775790 2.862271 2.184948 1.090114 1.766848 8 C 1.394899 2.502501 3.683118 3.820559 4.908409 9 C 2.423166 3.789614 4.854719 4.787268 5.830487 10 C 2.801535 4.300950 5.173475 5.090629 6.040323 11 C 2.420535 3.804560 4.459865 4.531497 5.386398 12 C 1.398341 2.531888 3.150728 3.498553 4.375185 13 H 2.151970 2.744571 2.978797 3.519326 4.206029 14 H 3.399520 4.673294 5.150124 5.200049 5.926630 15 H 3.884964 5.384346 6.224295 6.049207 6.956693 16 H 3.400927 4.648713 5.748125 5.590134 6.629908 17 H 2.147522 2.694336 3.914286 4.063977 5.140501 18 H 2.949483 2.154613 1.093137 2.153835 2.494077 19 H 3.479876 2.138863 1.091760 2.171840 2.473987 20 Br 2.910781 2.025157 2.899322 4.332053 5.059448 21 H 2.117537 1.087854 2.154311 2.934319 3.868873 6 7 8 9 10 6 H 0.000000 7 H 1.763952 0.000000 8 C 3.694238 3.523445 0.000000 9 C 4.695593 4.224474 1.391770 0.000000 10 C 5.257499 4.314023 2.408785 1.389274 0.000000 11 C 4.977704 3.728761 2.774858 2.405513 1.393435 12 C 4.049164 2.914083 2.402529 2.778722 2.411013 13 H 4.303277 3.023396 3.386742 3.862338 3.390512 14 H 5.772270 4.322042 3.858419 3.388467 2.150865 15 H 6.196035 5.199786 3.392122 2.149088 1.083430 16 H 5.330535 5.067252 2.146933 1.083506 2.148893 17 H 3.679176 4.008400 1.084512 2.146659 3.389195 18 H 3.076312 2.500484 4.249239 5.280115 5.330502 19 H 2.562226 3.084159 4.462937 5.733988 6.176968 20 Br 4.723867 4.668565 3.875866 5.024781 5.382757 21 H 2.784419 3.407674 2.545985 3.936217 4.751953 11 12 13 14 15 11 C 0.000000 12 C 1.387624 0.000000 13 H 2.142039 1.083739 0.000000 14 H 1.083581 2.143169 2.462103 0.000000 15 H 2.152218 3.392661 4.283999 2.479592 0.000000 16 H 3.390218 3.862208 4.945810 4.287478 2.479179 17 H 3.859351 3.386861 4.285128 4.942905 4.284982 18 H 4.365526 3.046425 2.505478 4.858530 6.343730 19 H 5.512448 4.180104 3.968108 6.215404 7.241282 20 Br 4.732413 3.496034 3.362540 5.422310 6.411540 21 H 4.537603 3.407190 3.785372 5.500868 5.813104 16 17 18 19 20 16 H 0.000000 17 H 2.467117 0.000000 18 H 6.268359 4.679104 0.000000 19 H 6.559294 4.478930 1.747993 0.000000 20 Br 5.870297 4.041443 2.953405 3.048071 0.000000 21 H 4.598548 2.274480 3.035431 2.378665 2.481597 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3781696 0.5948092 0.4938572 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 742.6598316707 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.29D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.001567 0.001703 -0.001208 Rot= 1.000000 0.000504 0.000080 0.000508 Ang= 0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83567196 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001714150 0.002356272 -0.002218716 2 6 -0.003063855 -0.003293383 0.004406306 3 6 0.002857410 0.000549482 -0.005330255 4 6 -0.001502295 0.000362945 0.003106387 5 1 0.000000724 0.000008709 0.000000463 6 1 -0.000003105 0.000002902 -0.000002754 7 1 0.000001543 0.000006930 0.000006601 8 6 -0.000003182 -0.000010468 -0.000002576 9 6 -0.000005305 0.000013149 0.000010930 10 6 0.000010406 -0.000003097 -0.000000691 11 6 -0.000006340 -0.000005252 -0.000007765 12 6 -0.000004101 0.000019662 0.000015179 13 1 -0.000003152 -0.000006427 -0.000006816 14 1 -0.000002049 -0.000003656 -0.000002584 15 1 0.000004117 0.000003405 -0.000003184 16 1 0.000000586 0.000000460 0.000003506 17 1 -0.000000230 0.000004213 0.000001891 18 1 -0.000000331 -0.000014162 0.000014254 19 1 0.000004251 -0.000004591 0.000006260 20 35 0.000001144 0.000007551 0.000005481 21 1 -0.000000388 0.000005355 -0.000001916 ------------------------------------------------------------------- Cartesian Forces: Max 0.005330255 RMS 0.001272300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003228160 RMS 0.000532763 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 53 out of 61 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= -2.78D-06 DEPred=-2.77D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 1.4283D+00 5.8863D-02 Trust test= 1.00D+00 RLast= 1.96D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00250 0.00291 0.01499 0.01657 0.01898 Eigenvalues --- 0.02051 0.02185 0.02244 0.02314 0.02580 Eigenvalues --- 0.02714 0.02858 0.03490 0.04189 0.05217 Eigenvalues --- 0.05330 0.05571 0.07584 0.09992 0.10855 Eigenvalues --- 0.11884 0.12189 0.12635 0.13194 0.14569 Eigenvalues --- 0.14775 0.15746 0.15871 0.16188 0.17283 Eigenvalues --- 0.20843 0.21247 0.22045 0.22171 0.22786 Eigenvalues --- 0.23488 0.27664 0.29388 0.31505 0.33157 Eigenvalues --- 0.33971 0.34130 0.34564 0.34849 0.35165 Eigenvalues --- 0.35313 0.35432 0.35572 0.35583 0.35654 Eigenvalues --- 0.35957 0.42483 0.42546 0.44852 0.47246 Eigenvalues --- 0.484321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.25407297D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07756 -0.07756 Iteration 1 RMS(Cart)= 0.00076633 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83428 0.00001 -0.00001 0.00001 0.00000 2.83429 R2 2.63598 -0.00000 0.00000 -0.00000 0.00000 2.63598 R3 2.64248 -0.00001 0.00001 -0.00003 -0.00003 2.64246 R4 2.89193 0.00001 0.00007 -0.00004 0.00003 2.89196 R5 3.82699 0.00001 0.00004 -0.00004 -0.00000 3.82699 R6 2.05575 -0.00000 -0.00002 0.00002 -0.00000 2.05574 R7 2.89707 0.00000 0.00000 0.00003 0.00003 2.89710 R8 2.06573 -0.00001 -0.00003 -0.00000 -0.00003 2.06570 R9 2.06313 0.00000 -0.00001 0.00002 0.00001 2.06314 R10 2.06380 -0.00000 -0.00001 0.00000 -0.00000 2.06380 R11 2.06647 -0.00000 -0.00001 0.00000 -0.00000 2.06646 R12 2.06002 -0.00001 0.00002 -0.00005 -0.00002 2.05999 R13 2.63006 -0.00001 0.00000 -0.00002 -0.00002 2.63004 R14 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R15 2.62535 0.00001 -0.00000 0.00002 0.00002 2.62537 R16 2.04753 -0.00000 -0.00000 -0.00000 -0.00000 2.04753 R17 2.63321 -0.00001 -0.00000 -0.00001 -0.00001 2.63320 R18 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R19 2.62223 0.00001 0.00000 0.00002 0.00002 2.62225 R20 2.04767 0.00000 -0.00000 0.00000 0.00000 2.04768 R21 2.04797 -0.00001 -0.00001 -0.00000 -0.00001 2.04796 A1 2.08755 -0.00002 -0.00001 -0.00008 -0.00009 2.08746 A2 2.12447 0.00002 0.00002 0.00003 0.00005 2.12453 A3 2.07102 0.00000 -0.00001 0.00005 0.00004 2.07105 A4 2.04208 0.00005 -0.00011 0.00015 0.00004 2.04213 A5 1.92761 -0.00120 -0.00013 0.00023 0.00010 1.92771 A6 1.89872 0.00117 0.00016 -0.00020 -0.00004 1.89869 A7 1.89302 -0.00012 0.00002 -0.00005 -0.00003 1.89299 A8 1.91249 0.00009 0.00011 -0.00015 -0.00004 1.91244 A9 1.77040 -0.00001 -0.00004 -0.00001 -0.00005 1.77035 A10 1.97741 0.00002 -0.00010 0.00007 -0.00003 1.97738 A11 1.90753 -0.00003 0.00009 0.00004 0.00012 1.90766 A12 1.88755 0.00004 0.00001 0.00001 0.00002 1.88757 A13 1.90322 0.00125 0.00013 -0.00018 -0.00005 1.90317 A14 1.92934 -0.00128 -0.00016 0.00007 -0.00008 1.92926 A15 1.85471 -0.00001 0.00003 -0.00001 0.00003 1.85473 A16 1.91667 -0.00001 0.00004 -0.00013 -0.00008 1.91659 A17 1.94993 -0.00000 -0.00002 0.00000 -0.00001 1.94992 A18 1.94937 -0.00000 -0.00003 0.00002 -0.00001 1.94936 A19 1.87729 0.00001 0.00002 0.00003 0.00005 1.87734 A20 1.88712 0.00001 -0.00001 0.00004 0.00003 1.88715 A21 1.88083 0.00000 -0.00001 0.00004 0.00003 1.88086 A22 2.10860 0.00000 0.00001 -0.00002 -0.00001 2.10860 A23 2.08570 -0.00000 -0.00000 -0.00002 -0.00002 2.08567 A24 2.08888 0.00000 -0.00001 0.00004 0.00003 2.08891 A25 2.09487 -0.00000 -0.00000 -0.00001 -0.00002 2.09485 A26 2.09069 -0.00000 -0.00000 0.00000 -0.00000 2.09069 A27 2.09762 0.00000 0.00001 0.00001 0.00002 2.09764 A28 2.08811 0.00000 -0.00000 0.00002 0.00001 2.08812 A29 2.09804 0.00001 0.00000 0.00002 0.00002 2.09807 A30 2.09702 -0.00001 0.00000 -0.00004 -0.00004 2.09699 A31 2.09806 -0.00000 0.00001 -0.00000 0.00000 2.09806 A32 2.09459 -0.00000 0.00001 -0.00004 -0.00003 2.09456 A33 2.09053 0.00000 -0.00001 0.00004 0.00003 2.09056 A34 2.10567 -0.00000 0.00000 -0.00003 -0.00003 2.10564 A35 2.08895 0.00001 0.00002 0.00003 0.00005 2.08900 A36 2.08846 -0.00001 -0.00002 -0.00000 -0.00002 2.08844 D1 2.18980 0.00078 -0.00032 -0.00077 -0.00108 2.18872 D2 -1.91698 -0.00040 -0.00049 -0.00051 -0.00100 -1.91798 D3 0.01175 -0.00039 -0.00052 -0.00050 -0.00102 0.01073 D4 -0.93299 0.00078 -0.00024 -0.00082 -0.00107 -0.93405 D5 1.24342 -0.00040 -0.00042 -0.00056 -0.00098 1.24244 D6 -3.11104 -0.00039 -0.00044 -0.00056 -0.00100 -3.11204 D7 -3.11314 -0.00000 0.00007 -0.00003 0.00005 -3.11309 D8 0.02879 -0.00000 0.00008 0.00001 0.00009 0.02888 D9 0.01023 0.00000 -0.00000 0.00003 0.00003 0.01026 D10 -3.13103 0.00000 0.00001 0.00007 0.00008 -3.13096 D11 3.11468 0.00000 -0.00007 -0.00000 -0.00007 3.11461 D12 -0.04269 0.00000 -0.00010 0.00007 -0.00002 -0.04272 D13 -0.00828 -0.00000 0.00001 -0.00006 -0.00005 -0.00833 D14 3.11753 -0.00000 -0.00002 0.00002 -0.00001 3.11753 D15 -0.83776 -0.00323 -0.00000 0.00000 -0.00000 -0.83776 D16 1.28833 -0.00163 0.00017 -0.00016 0.00000 1.28833 D17 -2.98281 -0.00163 0.00026 -0.00015 0.00011 -2.98270 D18 -3.03149 -0.00153 0.00025 -0.00040 -0.00015 -3.03164 D19 -0.90541 0.00006 0.00042 -0.00056 -0.00014 -0.90555 D20 1.10664 0.00006 0.00051 -0.00054 -0.00004 1.10660 D21 1.33335 -0.00151 0.00023 -0.00029 -0.00006 1.33329 D22 -2.82375 0.00008 0.00040 -0.00045 -0.00005 -2.82380 D23 -0.81171 0.00008 0.00049 -0.00044 0.00005 -0.81165 D24 -3.08000 0.00058 0.00006 0.00044 0.00050 -3.07950 D25 -0.99849 0.00058 0.00011 0.00039 0.00050 -0.99799 D26 1.10972 0.00059 0.00006 0.00046 0.00052 1.11024 D27 1.07469 -0.00029 -0.00008 0.00048 0.00039 1.07508 D28 -3.12698 -0.00029 -0.00003 0.00043 0.00039 -3.12659 D29 -1.01877 -0.00029 -0.00008 0.00050 0.00042 -1.01835 D30 -0.95821 -0.00029 -0.00011 0.00055 0.00044 -0.95777 D31 1.12331 -0.00029 -0.00006 0.00050 0.00044 1.12374 D32 -3.05167 -0.00029 -0.00011 0.00057 0.00046 -3.05121 D33 -0.00556 0.00000 0.00000 0.00002 0.00002 -0.00554 D34 3.13980 -0.00000 -0.00001 -0.00001 -0.00002 3.13977 D35 3.13570 -0.00000 -0.00001 -0.00001 -0.00002 3.13568 D36 -0.00213 -0.00000 -0.00002 -0.00004 -0.00007 -0.00220 D37 -0.00124 -0.00000 -0.00001 -0.00005 -0.00006 -0.00129 D38 -3.13825 0.00000 -0.00000 0.00002 0.00001 -3.13823 D39 3.13658 -0.00000 0.00001 -0.00002 -0.00001 3.13657 D40 -0.00043 0.00000 0.00001 0.00005 0.00006 -0.00037 D41 0.00316 0.00000 0.00001 0.00002 0.00003 0.00319 D42 -3.13413 0.00000 0.00003 0.00001 0.00003 -3.13409 D43 3.14017 -0.00000 0.00001 -0.00004 -0.00004 3.14014 D44 0.00289 -0.00000 0.00002 -0.00006 -0.00004 0.00285 D45 0.00167 0.00000 -0.00002 0.00003 0.00002 0.00169 D46 -3.12415 -0.00000 0.00002 -0.00004 -0.00003 -3.12417 D47 3.13897 0.00000 -0.00003 0.00005 0.00002 3.13899 D48 0.01315 0.00000 0.00000 -0.00003 -0.00003 0.01312 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002178 0.001800 NO RMS Displacement 0.000766 0.001200 YES Predicted change in Energy=-4.849346D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.207539 0.418257 -0.250764 2 6 0 0.585763 1.251369 0.937676 3 6 0 1.916143 0.925030 1.620015 4 6 0 2.104641 -0.571032 1.896791 5 1 0 3.038947 -0.732369 2.438786 6 1 0 1.293779 -0.974577 2.509531 7 1 0 2.143731 -1.149722 0.973801 8 6 0 -1.023770 -0.236943 -0.269190 9 6 0 -1.386124 -1.043550 -1.343936 10 6 0 -0.520391 -1.199145 -2.419299 11 6 0 0.708763 -0.542787 -2.415030 12 6 0 1.068409 0.259019 -1.341116 13 1 0 2.019552 0.778277 -1.354408 14 1 0 1.385632 -0.654366 -3.253809 15 1 0 -0.800753 -1.823854 -3.258916 16 1 0 -2.346029 -1.546094 -1.340179 17 1 0 -1.706148 -0.114982 0.564870 18 1 0 2.739564 1.278444 0.993924 19 1 0 1.971128 1.496284 2.548775 20 35 0 0.578419 3.217989 0.454342 21 1 0 -0.219236 1.205780 1.667963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499840 0.000000 3 C 2.583789 1.530358 0.000000 4 C 3.031449 2.558914 1.533082 0.000000 5 H 4.071178 3.493803 2.162879 1.092115 0.000000 6 H 3.277061 2.815466 2.187940 1.093524 1.763315 7 H 2.776141 2.862483 2.184946 1.090101 1.766855 8 C 1.394900 2.502438 3.682712 3.819692 4.907571 9 C 2.423152 3.789557 4.854409 4.786546 5.829843 10 C 2.801502 4.300916 5.173479 5.090575 6.040510 11 C 2.420512 3.804571 4.460252 4.532227 5.387507 12 C 1.398328 2.531915 3.151273 3.499543 4.376474 13 H 2.151984 2.744670 2.979836 3.521103 4.208270 14 H 3.399515 4.673346 5.150738 5.201212 5.928337 15 H 3.884931 5.384311 6.224296 6.049148 6.956899 16 H 3.400912 4.648637 5.747636 5.589024 6.628777 17 H 2.147510 2.694208 3.913560 4.062525 5.138935 18 H 2.949631 2.154706 1.093121 2.153801 2.494118 19 H 3.479915 2.138893 1.091764 2.171798 2.473708 20 Br 2.910881 2.025157 2.899303 4.332054 5.059401 21 H 2.117508 1.087851 2.154289 2.934251 3.868636 6 7 8 9 10 6 H 0.000000 7 H 1.763961 0.000000 8 C 3.692753 3.522961 0.000000 9 C 4.694235 4.224103 1.391759 0.000000 10 C 5.256901 4.314292 2.408774 1.389284 0.000000 11 C 4.977950 3.729836 2.774858 2.405526 1.393428 12 C 4.049695 2.915426 2.402543 2.778745 2.411017 13 H 4.304563 3.025418 3.386765 3.862356 3.390501 14 H 5.772959 4.323515 3.858420 3.388467 2.150840 15 H 6.195427 5.200032 3.392121 2.149112 1.083430 16 H 5.328705 5.066513 2.146919 1.083504 2.148914 17 H 3.676979 4.007428 1.084514 2.146670 3.389202 18 H 3.076274 2.500283 4.249063 5.280014 5.330651 19 H 2.562323 3.084102 4.462558 5.733681 6.176955 20 Br 4.723680 4.668719 3.876476 5.025331 5.382961 21 H 2.784135 3.407912 2.545837 3.936070 4.751849 11 12 13 14 15 11 C 0.000000 12 C 1.387635 0.000000 13 H 2.142031 1.083734 0.000000 14 H 1.083583 2.143199 2.462122 0.000000 15 H 2.152188 3.392651 4.283965 2.479517 0.000000 16 H 3.390233 3.862230 4.945826 4.287476 2.479230 17 H 3.859354 3.386860 4.285135 4.942909 4.285011 18 H 4.366006 3.047031 2.506640 4.859231 6.343875 19 H 5.512780 4.180548 3.968969 6.215955 7.241265 20 Br 4.732201 3.495606 3.361642 5.421910 6.411753 21 H 4.537565 3.407189 3.785453 5.500871 5.813001 16 17 18 19 20 16 H 0.000000 17 H 2.467132 0.000000 18 H 6.268118 4.678684 0.000000 19 H 6.558801 4.478216 1.748002 0.000000 20 Br 5.871047 4.042296 2.953562 3.048041 0.000000 21 H 4.598367 2.274233 3.035474 2.378638 2.481554 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3782551 0.5947638 0.4938378 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 742.6540543846 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.29D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.000330 0.000326 -0.000134 Rot= 1.000000 0.000038 0.000005 0.000090 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) = -2923.83567201 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001714803 0.002366010 -0.002208705 2 6 -0.003054523 -0.003276002 0.004414928 3 6 0.002848262 0.000528653 -0.005314976 4 6 -0.001501583 0.000380921 0.003105200 5 1 -0.000000252 0.000000926 0.000000035 6 1 -0.000000204 0.000000179 -0.000000661 7 1 -0.000000626 0.000000667 -0.000001176 8 6 -0.000002849 -0.000003132 -0.000003552 9 6 -0.000000367 0.000004069 0.000004026 10 6 0.000001876 -0.000001156 -0.000001111 11 6 -0.000004638 -0.000003618 -0.000003454 12 6 0.000000587 0.000001702 0.000007257 13 1 -0.000001903 -0.000000898 -0.000002227 14 1 -0.000000412 -0.000000867 0.000000011 15 1 0.000001003 0.000001343 -0.000001001 16 1 -0.000000369 0.000000533 0.000000780 17 1 -0.000000280 0.000000612 -0.000000649 18 1 -0.000000978 -0.000005192 0.000002891 19 1 0.000000945 -0.000000243 0.000000551 20 35 0.000000539 0.000003444 0.000000841 21 1 0.000000970 0.000002047 0.000000993 ------------------------------------------------------------------- Cartesian Forces: Max 0.005314976 RMS 0.001270260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003226248 RMS 0.000532407 Search for a local minimum. Step number 4 out of a maximum of 115 on scan point 53 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.28D-08 DEPred=-4.85D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 2.89D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00250 0.00280 0.01500 0.01673 0.01896 Eigenvalues --- 0.02057 0.02183 0.02242 0.02311 0.02587 Eigenvalues --- 0.02719 0.02859 0.03515 0.04169 0.05218 Eigenvalues --- 0.05286 0.05478 0.07382 0.09999 0.10752 Eigenvalues --- 0.11820 0.12196 0.12623 0.13164 0.14409 Eigenvalues --- 0.14861 0.15707 0.15859 0.16189 0.17264 Eigenvalues --- 0.19843 0.20959 0.21902 0.22161 0.22789 Eigenvalues --- 0.23131 0.27988 0.29701 0.31525 0.33037 Eigenvalues --- 0.33717 0.34126 0.34563 0.34961 0.35113 Eigenvalues --- 0.35337 0.35431 0.35572 0.35583 0.35655 Eigenvalues --- 0.35906 0.42400 0.42564 0.44829 0.47249 Eigenvalues --- 0.485001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.24914103D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17236 -0.17338 0.00102 Iteration 1 RMS(Cart)= 0.00015655 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83429 0.00001 0.00000 0.00001 0.00001 2.83430 R2 2.63598 0.00000 0.00000 0.00001 0.00001 2.63599 R3 2.64246 -0.00000 -0.00000 -0.00001 -0.00002 2.64244 R4 2.89196 -0.00001 0.00000 -0.00004 -0.00004 2.89192 R5 3.82699 0.00000 -0.00000 0.00004 0.00004 3.82703 R6 2.05574 0.00000 -0.00000 0.00000 -0.00000 2.05574 R7 2.89710 0.00000 0.00001 0.00001 0.00002 2.89712 R8 2.06570 -0.00000 -0.00000 -0.00001 -0.00001 2.06569 R9 2.06314 0.00000 0.00000 -0.00000 0.00000 2.06314 R10 2.06380 -0.00000 -0.00000 -0.00000 -0.00000 2.06380 R11 2.06646 -0.00000 -0.00000 -0.00000 -0.00000 2.06646 R12 2.05999 0.00000 -0.00000 0.00001 0.00000 2.05999 R13 2.63004 -0.00000 -0.00000 -0.00001 -0.00001 2.63003 R14 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R15 2.62537 0.00000 0.00000 0.00000 0.00001 2.62537 R16 2.04753 0.00000 -0.00000 0.00000 0.00000 2.04753 R17 2.63320 -0.00000 -0.00000 -0.00001 -0.00001 2.63318 R18 2.04739 -0.00000 -0.00000 -0.00000 -0.00000 2.04739 R19 2.62225 0.00001 0.00000 0.00002 0.00002 2.62227 R20 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04767 R21 2.04796 -0.00000 -0.00000 -0.00000 -0.00001 2.04795 A1 2.08746 -0.00001 -0.00002 -0.00002 -0.00003 2.08742 A2 2.12453 0.00001 0.00001 0.00003 0.00004 2.12457 A3 2.07105 -0.00000 0.00001 -0.00001 -0.00001 2.07105 A4 2.04213 0.00003 0.00001 0.00003 0.00004 2.04216 A5 1.92771 -0.00119 0.00002 -0.00001 0.00001 1.92772 A6 1.89869 0.00118 -0.00001 0.00001 -0.00000 1.89869 A7 1.89299 -0.00011 -0.00001 -0.00000 -0.00001 1.89298 A8 1.91244 0.00010 -0.00001 -0.00001 -0.00001 1.91243 A9 1.77035 -0.00001 -0.00001 -0.00003 -0.00003 1.77032 A10 1.97738 0.00001 -0.00000 -0.00005 -0.00006 1.97733 A11 1.90766 -0.00004 0.00002 0.00002 0.00004 1.90769 A12 1.88757 0.00004 0.00000 0.00003 0.00003 1.88760 A13 1.90317 0.00126 -0.00001 -0.00002 -0.00003 1.90313 A14 1.92926 -0.00128 -0.00001 0.00002 0.00001 1.92927 A15 1.85473 -0.00001 0.00000 0.00001 0.00002 1.85475 A16 1.91659 -0.00000 -0.00001 0.00001 -0.00001 1.91658 A17 1.94992 0.00000 -0.00000 0.00001 0.00000 1.94993 A18 1.94936 -0.00000 -0.00000 -0.00003 -0.00003 1.94934 A19 1.87734 0.00000 0.00001 0.00001 0.00002 1.87736 A20 1.88715 0.00000 0.00000 0.00000 0.00001 1.88715 A21 1.88086 0.00000 0.00001 0.00000 0.00001 1.88087 A22 2.10860 0.00000 -0.00000 0.00001 0.00001 2.10861 A23 2.08567 -0.00000 -0.00000 0.00000 -0.00000 2.08567 A24 2.08891 -0.00000 0.00001 -0.00001 -0.00001 2.08891 A25 2.09485 0.00000 -0.00000 -0.00000 -0.00000 2.09485 A26 2.09069 -0.00000 -0.00000 -0.00000 -0.00000 2.09068 A27 2.09764 0.00000 0.00000 0.00000 0.00001 2.09764 A28 2.08812 -0.00000 0.00000 -0.00001 -0.00001 2.08812 A29 2.09807 0.00000 0.00000 0.00001 0.00002 2.09808 A30 2.09699 -0.00000 -0.00001 -0.00000 -0.00001 2.09698 A31 2.09806 0.00000 0.00000 0.00001 0.00001 2.09807 A32 2.09456 -0.00000 -0.00001 0.00000 -0.00001 2.09455 A33 2.09056 -0.00000 0.00001 -0.00001 -0.00000 2.09056 A34 2.10564 -0.00000 -0.00001 0.00000 -0.00000 2.10563 A35 2.08900 0.00000 0.00001 0.00001 0.00002 2.08902 A36 2.08844 -0.00000 -0.00000 -0.00001 -0.00001 2.08843 D1 2.18872 0.00078 -0.00018 -0.00002 -0.00020 2.18851 D2 -1.91798 -0.00040 -0.00017 -0.00001 -0.00018 -1.91815 D3 0.01073 -0.00039 -0.00017 -0.00004 -0.00021 0.01052 D4 -0.93405 0.00078 -0.00018 0.00001 -0.00017 -0.93423 D5 1.24244 -0.00040 -0.00016 0.00001 -0.00015 1.24229 D6 -3.11204 -0.00039 -0.00017 -0.00002 -0.00018 -3.11223 D7 -3.11309 0.00000 0.00001 0.00002 0.00003 -3.11306 D8 0.02888 -0.00000 0.00002 0.00002 0.00003 0.02891 D9 0.01026 0.00000 0.00001 -0.00000 0.00000 0.01026 D10 -3.13096 0.00000 0.00001 -0.00001 0.00001 -3.13095 D11 3.11461 0.00000 -0.00001 -0.00001 -0.00002 3.11459 D12 -0.04272 -0.00000 -0.00000 -0.00006 -0.00006 -0.04278 D13 -0.00833 0.00000 -0.00001 0.00001 0.00000 -0.00833 D14 3.11753 -0.00000 -0.00000 -0.00004 -0.00004 3.11749 D15 -0.83776 -0.00323 -0.00000 0.00000 -0.00000 -0.83776 D16 1.28833 -0.00163 -0.00000 -0.00006 -0.00006 1.28828 D17 -2.98270 -0.00164 0.00002 -0.00002 -0.00000 -2.98270 D18 -3.03164 -0.00152 -0.00003 -0.00001 -0.00004 -3.03168 D19 -0.90555 0.00007 -0.00003 -0.00006 -0.00009 -0.90564 D20 1.10660 0.00007 -0.00001 -0.00002 -0.00004 1.10656 D21 1.33329 -0.00151 -0.00001 0.00003 0.00001 1.33331 D22 -2.82380 0.00008 -0.00001 -0.00003 -0.00004 -2.82384 D23 -0.81165 0.00008 0.00000 0.00001 0.00001 -0.81164 D24 -3.07950 0.00058 0.00008 -0.00005 0.00004 -3.07947 D25 -0.99799 0.00058 0.00008 -0.00003 0.00006 -0.99793 D26 1.11024 0.00058 0.00009 -0.00004 0.00005 1.11030 D27 1.07508 -0.00029 0.00007 -0.00002 0.00005 1.07514 D28 -3.12659 -0.00029 0.00007 0.00000 0.00007 -3.12652 D29 -1.01835 -0.00029 0.00007 -0.00001 0.00007 -1.01829 D30 -0.95777 -0.00029 0.00008 -0.00003 0.00005 -0.95772 D31 1.12374 -0.00029 0.00008 -0.00001 0.00006 1.12381 D32 -3.05121 -0.00029 0.00008 -0.00002 0.00006 -3.05115 D33 -0.00554 -0.00000 0.00000 -0.00001 -0.00000 -0.00554 D34 3.13977 -0.00000 -0.00000 -0.00001 -0.00002 3.13976 D35 3.13568 -0.00000 -0.00000 -0.00000 -0.00001 3.13567 D36 -0.00220 -0.00000 -0.00001 -0.00001 -0.00002 -0.00221 D37 -0.00129 -0.00000 -0.00001 0.00000 -0.00001 -0.00130 D38 -3.13823 0.00000 0.00000 0.00002 0.00002 -3.13821 D39 3.13657 0.00000 -0.00000 0.00001 0.00001 3.13657 D40 -0.00037 0.00000 0.00001 0.00002 0.00003 -0.00034 D41 0.00319 0.00000 0.00001 0.00001 0.00002 0.00321 D42 -3.13409 0.00000 0.00001 0.00001 0.00002 -3.13408 D43 3.14014 -0.00000 -0.00001 -0.00000 -0.00001 3.14013 D44 0.00285 -0.00000 -0.00001 -0.00000 -0.00001 0.00284 D45 0.00169 -0.00000 0.00000 -0.00002 -0.00001 0.00168 D46 -3.12417 0.00000 -0.00000 0.00003 0.00003 -3.12415 D47 3.13899 -0.00000 0.00000 -0.00002 -0.00002 3.13897 D48 0.01312 0.00000 -0.00000 0.00003 0.00002 0.01315 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000473 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-1.912738D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4998 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3949 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3983 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5304 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0252 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0879 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5331 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0931 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0918 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0921 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0935 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0901 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3918 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3934 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3876 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0837 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.6024 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.7265 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.6626 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.0052 -DE/DX = 0.0 ! ! A5 A(1,2,20) 110.4497 -DE/DX = -0.0012 ! ! A6 A(1,2,21) 108.7867 -DE/DX = 0.0012 ! ! A7 A(3,2,20) 108.4602 -DE/DX = -0.0001 ! ! A8 A(3,2,21) 109.5749 -DE/DX = 0.0001 ! ! A9 A(20,2,21) 101.4335 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.2957 -DE/DX = 0.0 ! ! A11 A(2,3,18) 109.3006 -DE/DX = 0.0 ! ! A12 A(2,3,19) 108.1499 -DE/DX = 0.0 ! ! A13 A(4,3,18) 109.0435 -DE/DX = 0.0013 ! ! A14 A(4,3,19) 110.5382 -DE/DX = -0.0013 ! ! A15 A(18,3,19) 106.2684 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.8126 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.7223 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.6903 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.5637 -DE/DX = 0.0 ! ! A20 A(5,4,7) 108.1256 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.7655 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.8137 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.5004 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.6859 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.0263 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7877 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.1857 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.6407 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2103 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1484 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.21 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0093 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.7802 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6441 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.691 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.6588 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 125.4042 -DE/DX = 0.0008 ! ! D2 D(8,1,2,20) -109.8919 -DE/DX = -0.0004 ! ! D3 D(8,1,2,21) 0.6146 -DE/DX = -0.0004 ! ! D4 D(12,1,2,3) -53.5173 -DE/DX = 0.0008 ! ! D5 D(12,1,2,20) 71.1866 -DE/DX = -0.0004 ! ! D6 D(12,1,2,21) -178.3069 -DE/DX = -0.0004 ! ! D7 D(2,1,8,9) -178.3668 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.6548 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.5877 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.3906 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 178.454 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -2.4475 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.4773 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 178.6212 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -48.0 -DE/DX = -0.0032 ! ! D16 D(1,2,3,18) 73.816 -DE/DX = -0.0016 ! ! D17 D(1,2,3,19) -170.8963 -DE/DX = -0.0016 ! ! D18 D(20,2,3,4) -173.7001 -DE/DX = -0.0015 ! ! D19 D(20,2,3,18) -51.8841 -DE/DX = 0.0001 ! ! D20 D(20,2,3,19) 63.4035 -DE/DX = 0.0001 ! ! D21 D(21,2,3,4) 76.3921 -DE/DX = -0.0015 ! ! D22 D(21,2,3,18) -161.792 -DE/DX = 0.0001 ! ! D23 D(21,2,3,19) -46.5043 -DE/DX = 0.0001 ! ! D24 D(2,3,4,5) -176.4426 -DE/DX = 0.0006 ! ! D25 D(2,3,4,6) -57.1807 -DE/DX = 0.0006 ! ! D26 D(2,3,4,7) 63.6123 -DE/DX = 0.0006 ! ! D27 D(18,3,4,5) 61.5978 -DE/DX = -0.0003 ! ! D28 D(18,3,4,6) -179.1403 -DE/DX = -0.0003 ! ! D29 D(18,3,4,7) -58.3474 -DE/DX = -0.0003 ! ! D30 D(19,3,4,5) -54.8761 -DE/DX = -0.0003 ! ! D31 D(19,3,4,6) 64.3858 -DE/DX = -0.0003 ! ! D32 D(19,3,4,7) -174.8213 -DE/DX = -0.0003 ! ! D33 D(1,8,9,10) -0.3172 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.8959 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.6611 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.1259 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.074 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.8074 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.7121 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) -0.0213 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.183 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.5703 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.9165 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.1632 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) 0.0968 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -179.002 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.8507 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.7519 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01681382 RMS(Int)= 0.00824210 Iteration 2 RMS(Cart)= 0.00020108 RMS(Int)= 0.00824114 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00824114 Iteration 1 RMS(Cart)= 0.01092195 RMS(Int)= 0.00535999 Iteration 2 RMS(Cart)= 0.00710155 RMS(Int)= 0.00593683 Iteration 3 RMS(Cart)= 0.00461795 RMS(Int)= 0.00681913 Iteration 4 RMS(Cart)= 0.00300331 RMS(Int)= 0.00753612 Iteration 5 RMS(Cart)= 0.00195343 RMS(Int)= 0.00804654 Iteration 6 RMS(Cart)= 0.00127066 RMS(Int)= 0.00839367 Iteration 7 RMS(Cart)= 0.00082658 RMS(Int)= 0.00862507 Iteration 8 RMS(Cart)= 0.00053773 RMS(Int)= 0.00877778 Iteration 9 RMS(Cart)= 0.00034982 RMS(Int)= 0.00887799 Iteration 10 RMS(Cart)= 0.00022758 RMS(Int)= 0.00894354 Iteration 11 RMS(Cart)= 0.00014806 RMS(Int)= 0.00898633 Iteration 12 RMS(Cart)= 0.00009633 RMS(Int)= 0.00901423 Iteration 13 RMS(Cart)= 0.00006267 RMS(Int)= 0.00903241 Iteration 14 RMS(Cart)= 0.00004077 RMS(Int)= 0.00904425 Iteration 15 RMS(Cart)= 0.00002653 RMS(Int)= 0.00905195 Iteration 16 RMS(Cart)= 0.00001726 RMS(Int)= 0.00905697 Iteration 17 RMS(Cart)= 0.00001123 RMS(Int)= 0.00906023 Iteration 18 RMS(Cart)= 0.00000730 RMS(Int)= 0.00906235 Iteration 19 RMS(Cart)= 0.00000475 RMS(Int)= 0.00906374 Iteration 20 RMS(Cart)= 0.00000309 RMS(Int)= 0.00906463 Iteration 21 RMS(Cart)= 0.00000201 RMS(Int)= 0.00906522 Iteration 22 RMS(Cart)= 0.00000131 RMS(Int)= 0.00906560 Iteration 23 RMS(Cart)= 0.00000085 RMS(Int)= 0.00906585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211604 0.429672 -0.245730 2 6 0 0.587472 1.280814 0.930649 3 6 0 1.894845 0.935238 1.647218 4 6 0 2.102897 -0.572834 1.830594 5 1 0 3.026529 -0.754300 2.384441 6 1 0 1.284617 -1.028810 2.395177 7 1 0 2.174534 -1.089135 0.872901 8 6 0 -1.023559 -0.218343 -0.260685 9 6 0 -1.384141 -1.041159 -1.323683 10 6 0 -0.512691 -1.220462 -2.390738 11 6 0 0.720396 -0.571518 -2.389979 12 6 0 1.078256 0.246500 -1.327728 13 1 0 2.032612 0.759744 -1.343963 14 1 0 1.401775 -0.701588 -3.222440 15 1 0 -0.791627 -1.857836 -3.221274 16 1 0 -2.347106 -1.537792 -1.317344 17 1 0 -1.710367 -0.077928 0.566832 18 1 0 2.739491 1.299485 1.056489 19 1 0 1.920086 1.485635 2.589827 20 35 0 0.592141 3.258205 0.493081 21 1 0 -0.238206 1.217438 1.636184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499862 0.000000 3 C 2.583050 1.530399 0.000000 4 C 2.982135 2.557817 1.533361 0.000000 5 H 4.030309 3.493451 2.163040 1.092141 0.000000 6 H 3.202017 2.822271 2.188448 1.093732 1.763442 7 H 2.722352 2.852851 2.185378 1.090355 1.767134 8 C 1.394911 2.502432 3.672592 3.778074 4.866945 9 C 2.423165 3.789568 4.846045 4.725275 5.769444 10 C 2.801536 4.300970 5.171882 5.008030 5.962022 11 C 2.420548 3.804651 4.466386 4.441232 5.305350 12 C 1.398341 2.531983 3.160931 3.419971 4.310171 13 H 2.152007 2.744777 2.999491 3.443620 4.145020 14 H 3.399568 4.673452 5.160997 5.103068 5.837783 15 H 3.884975 5.384375 6.222589 5.962455 6.871692 16 H 3.400922 4.648630 5.735735 5.535629 6.572140 17 H 2.147530 2.694180 3.897601 4.047593 5.118531 18 H 2.973644 2.155776 1.093189 2.123692 2.462494 19 H 3.474817 2.137917 1.091827 2.201625 2.506732 20 Br 2.948092 2.025231 2.902627 4.329917 5.060008 21 H 2.089140 1.087907 2.151666 2.953580 3.886661 6 7 8 9 10 6 H 0.000000 7 H 1.764346 0.000000 8 C 3.610836 3.503013 0.000000 9 C 4.577373 4.182278 1.391765 0.000000 10 C 5.115860 4.229629 2.408807 1.389310 0.000000 11 C 4.839956 3.609547 2.774888 2.405540 1.393424 12 C 3.940688 2.797949 2.402558 2.778755 2.411032 13 H 4.211839 2.890152 3.386787 3.862365 3.390504 14 H 5.628358 4.185590 3.858467 3.388498 2.150846 15 H 6.045047 5.113832 3.392170 2.149160 1.083440 16 H 5.218360 5.044175 2.146916 1.083507 2.148942 17 H 3.635512 4.026000 1.084530 2.146691 3.389252 18 H 3.054455 2.461378 4.266063 5.305485 5.367512 19 H 2.600796 3.105160 4.437794 5.711232 6.168257 20 Br 4.740884 4.641938 3.907050 5.068614 5.440176 21 H 2.817923 3.424062 2.505267 3.895541 4.715379 11 12 13 14 15 11 C 0.000000 12 C 1.387658 0.000000 13 H 2.142036 1.083733 0.000000 14 H 1.083600 2.143238 2.462138 0.000000 15 H 2.152180 3.392670 4.283964 2.479501 0.000000 16 H 3.390251 3.862242 4.945838 4.287510 2.479293 17 H 3.859400 3.386891 4.285175 4.942971 4.285080 18 H 4.410843 3.090788 2.559916 4.909482 6.382533 19 H 5.519928 4.194208 4.001786 6.231777 7.231949 20 Br 4.795337 3.552747 3.419355 5.490041 6.471871 21 H 4.508799 3.385346 3.774570 5.475256 5.775681 16 17 18 19 20 16 H 0.000000 17 H 2.467136 0.000000 18 H 6.289570 4.683830 0.000000 19 H 6.528096 4.440431 1.748485 0.000000 20 Br 5.909179 4.054228 2.960595 3.049883 0.000000 21 H 4.556543 2.233550 3.034709 2.374783 2.482114 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4070868 0.5833785 0.4891408 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 741.3444445702 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.28D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.007645 0.027707 0.027180 Rot= 0.999999 -0.000947 -0.000463 0.000639 Ang= -0.14 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83401881 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003431788 0.005489788 -0.005492813 2 6 -0.007033052 -0.006669268 0.007794277 3 6 0.006173418 0.000309201 -0.011281589 4 6 -0.003221416 0.000008579 0.007688807 5 1 0.000008471 0.000040625 0.000136509 6 1 0.000221286 -0.000617826 -0.000053046 7 1 -0.000010364 0.000761091 0.000549921 8 6 0.000064168 0.000182780 -0.000080201 9 6 0.000072661 -0.000087708 0.000101211 10 6 0.000061514 0.000032409 0.000041177 11 6 0.000162036 -0.000040214 -0.000170545 12 6 -0.000585302 0.000218129 -0.000560900 13 1 0.000068063 0.000088214 0.000052321 14 1 -0.000018444 -0.000035739 -0.000024042 15 1 -0.000004427 0.000011660 0.000004934 16 1 0.000009243 0.000005961 0.000012514 17 1 -0.000045500 0.000027545 -0.000023513 18 1 -0.000556054 0.003087883 -0.000072180 19 1 0.000371537 -0.002783746 0.000941663 20 35 -0.000053800 -0.002292941 -0.001495250 21 1 0.000884172 0.002263579 0.001930746 ------------------------------------------------------------------- Cartesian Forces: Max 0.011281589 RMS 0.002816339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007812869 RMS 0.001533609 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 54 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00250 0.00280 0.01500 0.01673 0.01896 Eigenvalues --- 0.02057 0.02183 0.02242 0.02311 0.02587 Eigenvalues --- 0.02719 0.02859 0.03522 0.04169 0.05211 Eigenvalues --- 0.05268 0.05478 0.07380 0.09956 0.10754 Eigenvalues --- 0.11833 0.12212 0.12625 0.13181 0.14400 Eigenvalues --- 0.14827 0.15707 0.15858 0.16190 0.17287 Eigenvalues --- 0.19845 0.20934 0.21897 0.22151 0.22799 Eigenvalues --- 0.23121 0.27991 0.29680 0.31535 0.33054 Eigenvalues --- 0.33717 0.34131 0.34562 0.34967 0.35125 Eigenvalues --- 0.35340 0.35432 0.35572 0.35583 0.35655 Eigenvalues --- 0.35911 0.42400 0.42568 0.44829 0.47249 Eigenvalues --- 0.485001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.03075570D-03 EMin= 2.49600856D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02747177 RMS(Int)= 0.00045552 Iteration 2 RMS(Cart)= 0.00052432 RMS(Int)= 0.00010250 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00010250 Iteration 1 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83433 0.00067 0.00000 0.00077 0.00077 2.83510 R2 2.63600 -0.00015 0.00000 -0.00022 -0.00022 2.63578 R3 2.64248 0.00023 0.00000 0.00001 0.00001 2.64249 R4 2.89203 0.00139 0.00000 0.00452 0.00452 2.89655 R5 3.82713 -0.00192 0.00000 -0.00486 -0.00486 3.82228 R6 2.05585 0.00045 0.00000 0.00024 0.00024 2.05608 R7 2.89763 0.00040 0.00000 -0.00042 -0.00042 2.89721 R8 2.06583 0.00064 0.00000 0.00022 0.00022 2.06605 R9 2.06325 -0.00058 0.00000 -0.00006 -0.00006 2.06319 R10 2.06385 0.00007 0.00000 0.00008 0.00008 2.06393 R11 2.06685 0.00006 0.00000 -0.00040 -0.00040 2.06645 R12 2.06047 -0.00084 0.00000 -0.00130 -0.00130 2.05917 R13 2.63005 -0.00001 0.00000 0.00016 0.00016 2.63021 R14 2.04947 0.00001 0.00000 -0.00006 -0.00006 2.04941 R15 2.62542 0.00005 0.00000 -0.00018 -0.00018 2.62524 R16 2.04753 -0.00001 0.00000 0.00001 0.00001 2.04754 R17 2.63319 -0.00007 0.00000 0.00006 0.00006 2.63325 R18 2.04740 -0.00001 0.00000 -0.00003 -0.00003 2.04737 R19 2.62229 0.00003 0.00000 -0.00001 -0.00001 2.62228 R20 2.04771 0.00001 0.00000 -0.00004 -0.00004 2.04767 R21 2.04796 0.00010 0.00000 0.00024 0.00024 2.04820 A1 2.08741 -0.00013 0.00000 -0.00049 -0.00049 2.08692 A2 2.12458 0.00029 0.00000 0.00062 0.00062 2.12520 A3 2.07105 -0.00016 0.00000 -0.00012 -0.00012 2.07093 A4 2.04113 0.00272 0.00000 0.00762 0.00738 2.04851 A5 1.96621 -0.00579 0.00000 -0.03173 -0.03165 1.93456 A6 1.86022 0.00373 0.00000 0.02935 0.02929 1.88951 A7 1.89617 0.00088 0.00000 -0.00094 -0.00108 1.89510 A8 1.90874 -0.00210 0.00000 -0.00176 -0.00211 1.90663 A9 1.77088 0.00032 0.00000 -0.00247 -0.00223 1.76865 A10 1.97576 0.00278 0.00000 0.01173 0.01150 1.98726 A11 1.90900 -0.00230 0.00000 -0.00462 -0.00510 1.90390 A12 1.88615 0.00079 0.00000 0.00034 0.00027 1.88642 A13 1.86240 0.00376 0.00000 0.03094 0.03092 1.89332 A14 1.97079 -0.00538 0.00000 -0.03591 -0.03576 1.93503 A15 1.85531 0.00022 0.00000 -0.00255 -0.00226 1.85305 A16 1.91645 -0.00014 0.00000 -0.00250 -0.00250 1.91395 A17 1.95007 0.00111 0.00000 0.00330 0.00330 1.95337 A18 1.94935 -0.00076 0.00000 -0.00037 -0.00037 1.94898 A19 1.87725 -0.00035 0.00000 -0.00007 -0.00007 1.87717 A20 1.88723 0.00027 0.00000 0.00046 0.00046 1.88768 A21 1.88088 -0.00013 0.00000 -0.00084 -0.00084 1.88004 A22 2.10860 0.00002 0.00000 -0.00008 -0.00008 2.10852 A23 2.08567 0.00002 0.00000 0.00036 0.00036 2.08603 A24 2.08892 -0.00003 0.00000 -0.00028 -0.00028 2.08864 A25 2.09486 0.00009 0.00000 0.00019 0.00019 2.09505 A26 2.09067 -0.00005 0.00000 -0.00020 -0.00020 2.09047 A27 2.09764 -0.00003 0.00000 0.00001 0.00001 2.09766 A28 2.08812 0.00003 0.00000 -0.00008 -0.00008 2.08804 A29 2.09809 -0.00002 0.00000 0.00010 0.00010 2.09820 A30 2.09696 -0.00001 0.00000 -0.00003 -0.00003 2.09694 A31 2.09806 -0.00018 0.00000 -0.00016 -0.00016 2.09790 A32 2.09455 0.00004 0.00000 -0.00001 -0.00001 2.09454 A33 2.09057 0.00013 0.00000 0.00017 0.00017 2.09073 A34 2.10564 0.00020 0.00000 0.00024 0.00024 2.10588 A35 2.08902 -0.00017 0.00000 -0.00088 -0.00088 2.08814 A36 2.08841 -0.00003 0.00000 0.00063 0.00063 2.08905 D1 2.16311 0.00113 0.00000 -0.01362 -0.01354 2.14956 D2 -1.90480 -0.00064 0.00000 -0.03821 -0.03803 -1.94283 D3 0.02251 -0.00093 0.00000 -0.03981 -0.04007 -0.01755 D4 -0.95964 0.00099 0.00000 -0.01433 -0.01425 -0.97389 D5 1.25565 -0.00078 0.00000 -0.03892 -0.03874 1.21691 D6 -3.10023 -0.00107 0.00000 -0.04052 -0.04078 -3.14100 D7 -3.11306 0.00002 0.00000 0.00068 0.00069 -3.11237 D8 0.02891 -0.00004 0.00000 0.00051 0.00051 0.02942 D9 0.01026 0.00017 0.00000 0.00138 0.00138 0.01164 D10 -3.13095 0.00010 0.00000 0.00120 0.00120 -3.12975 D11 3.11459 0.00000 0.00000 -0.00009 -0.00009 3.11450 D12 -0.04278 0.00005 0.00000 -0.00093 -0.00093 -0.04371 D13 -0.00833 -0.00014 0.00000 -0.00078 -0.00078 -0.00911 D14 3.11749 -0.00009 0.00000 -0.00163 -0.00163 3.11587 D15 -0.73304 -0.00781 0.00000 0.00000 0.00001 -0.73304 D16 1.34108 -0.00287 0.00000 0.04334 0.04329 1.38437 D17 -2.92934 -0.00340 0.00000 0.03808 0.03809 -2.89124 D18 -2.98224 -0.00280 0.00000 0.03897 0.03901 -2.94324 D19 -0.90812 0.00214 0.00000 0.08231 0.08230 -0.82583 D20 1.10465 0.00162 0.00000 0.07704 0.07709 1.18174 D21 1.38228 -0.00258 0.00000 0.04316 0.04316 1.42544 D22 -2.82678 0.00236 0.00000 0.08651 0.08645 -2.74034 D23 -0.81401 0.00183 0.00000 0.08124 0.08124 -0.73277 D24 -3.09821 0.00069 0.00000 0.02181 0.02193 -3.07628 D25 -1.01682 0.00087 0.00000 0.02217 0.02228 -0.99453 D26 1.09154 0.00094 0.00000 0.02314 0.02326 1.11480 D27 1.08414 -0.00065 0.00000 -0.00029 -0.00052 1.08362 D28 -3.11766 -0.00047 0.00000 0.00007 -0.00016 -3.11782 D29 -1.00930 -0.00039 0.00000 0.00104 0.00081 -1.00849 D30 -0.94793 -0.00031 0.00000 0.00316 0.00327 -0.94465 D31 1.13347 -0.00014 0.00000 0.00352 0.00363 1.13710 D32 -3.04136 -0.00006 0.00000 0.00449 0.00460 -3.03676 D33 -0.00554 -0.00009 0.00000 -0.00102 -0.00102 -0.00656 D34 3.13976 -0.00006 0.00000 -0.00023 -0.00023 3.13953 D35 3.13567 -0.00003 0.00000 -0.00085 -0.00085 3.13483 D36 -0.00221 0.00000 0.00000 -0.00005 -0.00005 -0.00226 D37 -0.00130 -0.00001 0.00000 0.00005 0.00005 -0.00125 D38 -3.13821 0.00002 0.00000 0.00100 0.00100 -3.13721 D39 3.13657 -0.00004 0.00000 -0.00075 -0.00075 3.13582 D40 -0.00034 -0.00001 0.00000 0.00020 0.00020 -0.00014 D41 0.00321 0.00004 0.00000 0.00054 0.00054 0.00375 D42 -3.13408 0.00003 0.00000 0.00067 0.00067 -3.13341 D43 3.14013 0.00000 0.00000 -0.00041 -0.00041 3.13972 D44 0.00284 -0.00000 0.00000 -0.00029 -0.00029 0.00255 D45 0.00168 0.00004 0.00000 -0.00017 -0.00017 0.00150 D46 -3.12415 -0.00001 0.00000 0.00068 0.00069 -3.12346 D47 3.13897 0.00005 0.00000 -0.00030 -0.00030 3.13867 D48 0.01315 -0.00000 0.00000 0.00056 0.00056 0.01371 Item Value Threshold Converged? Maximum Force 0.002935 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.132633 0.001800 NO RMS Displacement 0.027323 0.001200 NO Predicted change in Energy=-5.392441D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.209192 0.427059 -0.250516 2 6 0 0.588884 1.274081 0.928128 3 6 0 1.893797 0.927561 1.653777 4 6 0 2.114083 -0.577028 1.849210 5 1 0 3.025068 -0.742863 2.428411 6 1 0 1.287949 -1.043290 2.393160 7 1 0 2.218354 -1.095492 0.896480 8 6 0 -1.022956 -0.226521 -0.260081 9 6 0 -1.386822 -1.046316 -1.324401 10 6 0 -0.522419 -1.215996 -2.398614 11 6 0 0.707202 -0.560459 -2.403803 12 6 0 1.068576 0.253904 -1.339942 13 1 0 2.019698 0.773235 -1.360247 14 1 0 1.382853 -0.682479 -3.242106 15 1 0 -0.804396 -1.850227 -3.230507 16 1 0 -2.347380 -1.547527 -1.313602 17 1 0 -1.704993 -0.093305 0.572518 18 1 0 2.736608 1.330266 1.085608 19 1 0 1.896895 1.448924 2.613039 20 35 0 0.632738 3.232135 0.422894 21 1 0 -0.233369 1.255365 1.640423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500271 0.000000 3 C 2.591279 1.532789 0.000000 4 C 3.007598 2.569286 1.533136 0.000000 5 H 4.058881 3.500557 2.161051 1.092185 0.000000 6 H 3.211645 2.829349 2.190432 1.093517 1.763259 7 H 2.769565 2.875943 2.184394 1.089665 1.766903 8 C 1.394793 2.502334 3.674535 3.796442 4.886828 9 C 2.423081 3.789662 4.850587 4.748513 5.800039 10 C 2.801644 4.301475 5.182163 5.040181 6.009050 11 C 2.420713 3.805429 4.481759 4.479699 5.362467 12 C 1.398346 2.532786 3.177603 3.457488 4.361408 13 H 2.151574 2.744947 3.020598 3.483207 4.202767 14 H 3.399730 4.674330 5.179089 5.144639 5.903835 15 H 3.885066 5.384865 6.233184 5.995171 6.922023 16 H 3.400764 4.648490 5.737506 5.554268 6.596464 17 H 2.147619 2.694081 3.893916 4.055770 5.122474 18 H 2.998140 2.154223 1.093306 2.146718 2.486804 19 H 3.477427 2.140185 1.091794 2.176026 2.472001 20 Br 2.915703 2.022661 2.901104 4.328797 5.054299 21 H 2.111303 1.088032 2.152317 2.985261 3.902723 6 7 8 9 10 6 H 0.000000 7 H 1.763074 0.000000 8 C 3.612074 3.549483 0.000000 9 C 4.579811 4.234622 1.391847 0.000000 10 C 5.125267 4.287657 2.408926 1.389215 0.000000 11 C 4.856053 3.669020 2.774979 2.405432 1.393457 12 C 3.958142 2.853846 2.402377 2.778452 2.410945 13 H 4.233591 2.936737 3.386388 3.862179 3.390812 14 H 5.647603 4.242232 3.858535 3.388373 2.150855 15 H 6.054312 5.170944 3.392289 2.149124 1.083423 16 H 5.216316 5.092614 2.146872 1.083512 2.148871 17 H 3.629726 4.062263 1.084500 2.146570 3.389181 18 H 3.072796 2.487701 4.285883 5.334694 5.407819 19 H 2.574935 3.086092 4.425773 5.701970 6.170215 20 Br 4.752947 4.633229 3.894879 5.043491 5.392695 21 H 2.857417 3.477200 2.536011 3.926623 4.743943 11 12 13 14 15 11 C 0.000000 12 C 1.387652 0.000000 13 H 2.142520 1.083859 0.000000 14 H 1.083580 2.143317 2.462939 0.000000 15 H 2.152178 3.392584 4.284383 2.479482 0.000000 16 H 3.390178 3.861942 4.945652 4.287431 2.479304 17 H 3.859456 3.386848 4.284833 4.943002 4.284956 18 H 4.457501 3.134354 2.608917 4.961139 6.425192 19 H 5.533687 4.211917 4.032201 6.252187 7.233838 20 Br 4.730700 3.488181 3.339077 5.414711 6.422079 21 H 4.531849 3.403022 3.783224 5.496044 5.804889 16 17 18 19 20 16 H 0.000000 17 H 2.466753 0.000000 18 H 6.315444 4.692295 0.000000 19 H 6.512380 4.417669 1.747067 0.000000 20 Br 5.894207 4.067668 2.912484 3.094296 0.000000 21 H 4.588192 2.263848 3.022283 2.349781 2.477930 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3896473 0.5924153 0.4936259 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 742.6934089929 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.25D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.003227 -0.007388 -0.026832 Rot= 0.999974 0.005205 0.000639 0.005039 Ang= 0.83 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83456248 A.U. after 11 cycles NFock= 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002513127 0.003001546 -0.002898101 2 6 -0.004961618 -0.004277913 0.006070132 3 6 0.004643414 0.000938978 -0.007252735 4 6 -0.002272248 0.000286577 0.004155550 5 1 -0.000003241 -0.000031057 -0.000011949 6 1 -0.000000235 0.000014175 -0.000000292 7 1 0.000014941 -0.000004911 -0.000048317 8 6 0.000043872 0.000001854 0.000066753 9 6 -0.000014465 -0.000025161 -0.000039045 10 6 -0.000000816 0.000020400 0.000019424 11 6 0.000048152 0.000028369 0.000027871 12 6 -0.000003905 0.000021115 -0.000085346 13 1 -0.000002092 -0.000016419 0.000001599 14 1 0.000007048 0.000000646 -0.000001953 15 1 -0.000006398 -0.000013643 0.000008619 16 1 -0.000002309 0.000010987 -0.000007251 17 1 -0.000000889 0.000010993 0.000014898 18 1 0.000006885 0.000131295 0.000124450 19 1 -0.000030872 -0.000210968 0.000035813 20 35 -0.000006104 -0.000057160 -0.000133520 21 1 0.000027753 0.000170298 -0.000046603 ------------------------------------------------------------------- Cartesian Forces: Max 0.007252735 RMS 0.001787108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004335696 RMS 0.000718816 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 54 out of 61 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= -5.44D-04 DEPred=-5.39D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 1.4283D+00 6.4391D-01 Trust test= 1.01D+00 RLast= 2.15D-01 DXMaxT set to 8.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00250 0.00282 0.01464 0.01672 0.01896 Eigenvalues --- 0.02056 0.02183 0.02242 0.02311 0.02586 Eigenvalues --- 0.02719 0.02859 0.03510 0.04168 0.05203 Eigenvalues --- 0.05268 0.05483 0.07406 0.10018 0.10698 Eigenvalues --- 0.11797 0.12204 0.12623 0.13170 0.14406 Eigenvalues --- 0.14872 0.15701 0.15862 0.16196 0.17263 Eigenvalues --- 0.19844 0.20959 0.21900 0.22160 0.22798 Eigenvalues --- 0.23541 0.27991 0.29652 0.31523 0.33075 Eigenvalues --- 0.33709 0.34119 0.34564 0.34976 0.35129 Eigenvalues --- 0.35344 0.35434 0.35572 0.35583 0.35655 Eigenvalues --- 0.35911 0.42401 0.42569 0.44830 0.47249 Eigenvalues --- 0.484981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.41684687D-06 EMin= 2.49680435D-03 Quartic linear search produced a step of 0.05988. Iteration 1 RMS(Cart)= 0.00465392 RMS(Int)= 0.00000932 Iteration 2 RMS(Cart)= 0.00000974 RMS(Int)= 0.00000660 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000660 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83510 -0.00010 0.00005 -0.00018 -0.00013 2.83497 R2 2.63578 -0.00004 -0.00001 -0.00013 -0.00014 2.63563 R3 2.64249 0.00004 0.00000 0.00015 0.00015 2.64264 R4 2.89655 0.00033 0.00027 0.00127 0.00154 2.89809 R5 3.82228 -0.00002 -0.00029 0.00044 0.00015 3.82243 R6 2.05608 -0.00005 0.00001 -0.00038 -0.00037 2.05572 R7 2.89721 -0.00007 -0.00003 -0.00015 -0.00018 2.89703 R8 2.06605 -0.00001 0.00001 -0.00032 -0.00031 2.06574 R9 2.06319 -0.00007 -0.00000 -0.00007 -0.00008 2.06311 R10 2.06393 -0.00000 0.00000 -0.00001 -0.00001 2.06392 R11 2.06645 -0.00001 -0.00002 -0.00004 -0.00006 2.06639 R12 2.05917 0.00005 -0.00008 0.00026 0.00019 2.05936 R13 2.63021 0.00003 0.00001 0.00019 0.00020 2.63041 R14 2.04941 0.00001 -0.00000 0.00004 0.00003 2.04944 R15 2.62524 0.00000 -0.00001 -0.00009 -0.00010 2.62513 R16 2.04754 -0.00000 0.00000 -0.00001 -0.00001 2.04754 R17 2.63325 0.00002 0.00000 0.00013 0.00013 2.63338 R18 2.04737 0.00000 -0.00000 0.00001 0.00001 2.04738 R19 2.62228 -0.00006 -0.00000 -0.00021 -0.00021 2.62207 R20 2.04767 0.00001 -0.00000 0.00002 0.00002 2.04768 R21 2.04820 -0.00001 0.00001 -0.00006 -0.00005 2.04815 A1 2.08692 -0.00001 -0.00003 -0.00001 -0.00004 2.08688 A2 2.12520 -0.00002 0.00004 -0.00008 -0.00005 2.12515 A3 2.07093 0.00003 -0.00001 0.00008 0.00008 2.07100 A4 2.04851 -0.00030 0.00044 -0.00249 -0.00206 2.04644 A5 1.93456 -0.00162 -0.00190 0.00014 -0.00175 1.93281 A6 1.88951 0.00170 0.00175 0.00051 0.00227 1.89178 A7 1.89510 0.00008 -0.00006 0.00058 0.00051 1.89560 A8 1.90663 0.00027 -0.00013 0.00168 0.00154 1.90816 A9 1.76865 -0.00007 -0.00013 -0.00004 -0.00016 1.76849 A10 1.98726 -0.00011 0.00069 -0.00148 -0.00081 1.98646 A11 1.90390 0.00001 -0.00031 0.00146 0.00113 1.90503 A12 1.88642 0.00015 0.00002 -0.00041 -0.00040 1.88602 A13 1.89332 0.00175 0.00185 0.00086 0.00271 1.89603 A14 1.93503 -0.00174 -0.00214 -0.00063 -0.00276 1.93227 A15 1.85305 -0.00004 -0.00014 0.00034 0.00022 1.85327 A16 1.91395 0.00005 -0.00015 0.00062 0.00047 1.91442 A17 1.95337 -0.00002 0.00020 -0.00068 -0.00048 1.95289 A18 1.94898 -0.00003 -0.00002 0.00023 0.00021 1.94919 A19 1.87717 -0.00001 -0.00000 -0.00002 -0.00002 1.87715 A20 1.88768 -0.00001 0.00003 -0.00024 -0.00022 1.88747 A21 1.88004 0.00002 -0.00005 0.00008 0.00003 1.88007 A22 2.10852 -0.00003 -0.00000 -0.00006 -0.00007 2.10845 A23 2.08603 0.00000 0.00002 -0.00001 0.00001 2.08604 A24 2.08864 0.00003 -0.00002 0.00007 0.00005 2.08869 A25 2.09505 -0.00001 0.00001 -0.00004 -0.00003 2.09502 A26 2.09047 0.00001 -0.00001 0.00006 0.00005 2.09052 A27 2.09766 0.00000 0.00000 -0.00002 -0.00002 2.09763 A28 2.08804 0.00002 -0.00000 0.00006 0.00005 2.08809 A29 2.09820 -0.00002 0.00001 -0.00009 -0.00008 2.09811 A30 2.09694 0.00000 -0.00000 0.00003 0.00003 2.09697 A31 2.09790 -0.00002 -0.00001 -0.00001 -0.00002 2.09788 A32 2.09454 0.00002 -0.00000 0.00005 0.00005 2.09459 A33 2.09073 0.00001 0.00001 -0.00004 -0.00003 2.09070 A34 2.10588 0.00000 0.00001 -0.00003 -0.00001 2.10587 A35 2.08814 0.00000 -0.00005 -0.00000 -0.00006 2.08808 A36 2.08905 -0.00001 0.00004 0.00004 0.00007 2.08912 D1 2.14956 0.00105 -0.00081 -0.00449 -0.00530 2.14427 D2 -1.94283 -0.00056 -0.00228 -0.00563 -0.00789 -1.95072 D3 -0.01755 -0.00054 -0.00240 -0.00534 -0.00775 -0.02531 D4 -0.97389 0.00105 -0.00085 -0.00347 -0.00432 -0.97820 D5 1.21691 -0.00055 -0.00232 -0.00460 -0.00691 1.21000 D6 -3.14100 -0.00054 -0.00244 -0.00431 -0.00677 3.13541 D7 -3.11237 0.00000 0.00004 0.00080 0.00084 -3.11153 D8 0.02942 0.00001 0.00003 0.00094 0.00097 0.03039 D9 0.01164 -0.00000 0.00008 -0.00020 -0.00011 0.01153 D10 -3.12975 0.00000 0.00007 -0.00006 0.00002 -3.12973 D11 3.11450 -0.00001 -0.00001 -0.00118 -0.00118 3.11332 D12 -0.04371 0.00000 -0.00006 -0.00086 -0.00091 -0.04462 D13 -0.00911 -0.00001 -0.00005 -0.00016 -0.00021 -0.00932 D14 3.11587 0.00001 -0.00010 0.00016 0.00006 3.11593 D15 -0.73304 -0.00434 0.00000 0.00000 -0.00000 -0.73304 D16 1.38437 -0.00215 0.00259 0.00118 0.00377 1.38814 D17 -2.89124 -0.00212 0.00228 0.00213 0.00441 -2.88683 D18 -2.94324 -0.00193 0.00234 0.00128 0.00362 -2.93962 D19 -0.82583 0.00026 0.00493 0.00246 0.00739 -0.81844 D20 1.18174 0.00029 0.00462 0.00341 0.00803 1.18977 D21 1.42544 -0.00202 0.00258 0.00023 0.00282 1.42826 D22 -2.74034 0.00016 0.00518 0.00141 0.00659 -2.73375 D23 -0.73277 0.00019 0.00486 0.00236 0.00723 -0.72554 D24 -3.07628 0.00080 0.00131 0.00037 0.00169 -3.07459 D25 -0.99453 0.00081 0.00133 0.00033 0.00167 -0.99286 D26 1.11480 0.00080 0.00139 0.00012 0.00152 1.11631 D27 1.08362 -0.00041 -0.00003 -0.00115 -0.00119 1.08243 D28 -3.11782 -0.00040 -0.00001 -0.00119 -0.00121 -3.11903 D29 -1.00849 -0.00040 0.00005 -0.00140 -0.00137 -1.00986 D30 -0.94465 -0.00041 0.00020 -0.00171 -0.00151 -0.94616 D31 1.13710 -0.00040 0.00022 -0.00176 -0.00153 1.13556 D32 -3.03676 -0.00040 0.00028 -0.00197 -0.00169 -3.03845 D33 -0.00656 0.00001 -0.00006 0.00043 0.00037 -0.00620 D34 3.13953 0.00001 -0.00001 0.00045 0.00043 3.13996 D35 3.13483 0.00000 -0.00005 0.00029 0.00024 3.13507 D36 -0.00226 0.00000 -0.00000 0.00031 0.00030 -0.00196 D37 -0.00125 -0.00001 0.00000 -0.00030 -0.00030 -0.00155 D38 -3.13721 -0.00001 0.00006 -0.00045 -0.00039 -3.13760 D39 3.13582 -0.00000 -0.00005 -0.00031 -0.00036 3.13546 D40 -0.00014 -0.00001 0.00001 -0.00046 -0.00045 -0.00059 D41 0.00375 -0.00000 0.00003 -0.00006 -0.00003 0.00373 D42 -3.13341 -0.00000 0.00004 -0.00002 0.00002 -3.13339 D43 3.13972 0.00000 -0.00002 0.00009 0.00007 3.13978 D44 0.00255 0.00000 -0.00002 0.00013 0.00011 0.00267 D45 0.00150 0.00001 -0.00001 0.00029 0.00028 0.00179 D46 -3.12346 -0.00001 0.00004 -0.00003 0.00001 -3.12345 D47 3.13867 0.00001 -0.00002 0.00025 0.00024 3.13891 D48 0.01371 -0.00001 0.00003 -0.00007 -0.00003 0.01368 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.014001 0.001800 NO RMS Displacement 0.004657 0.001200 NO Predicted change in Energy=-3.954544D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.209451 0.429002 -0.250461 2 6 0 0.589069 1.276506 0.927771 3 6 0 1.894171 0.926557 1.653154 4 6 0 2.109913 -0.578728 1.847551 5 1 0 3.019611 -0.748160 2.427726 6 1 0 1.281566 -1.042620 2.390094 7 1 0 2.213770 -1.096937 0.894525 8 6 0 -1.020656 -0.228280 -0.257679 9 6 0 -1.383885 -1.049449 -1.321293 10 6 0 -0.520657 -1.216998 -2.396714 11 6 0 0.707041 -0.557742 -2.404154 12 6 0 1.067580 0.258164 -1.341341 13 1 0 2.017058 0.780375 -1.363310 14 1 0 1.381766 -0.678089 -3.243455 15 1 0 -0.802035 -1.852549 -3.227809 16 1 0 -2.343037 -1.553303 -1.308966 17 1 0 -1.701672 -0.096864 0.576063 18 1 0 2.738107 1.330221 1.087654 19 1 0 1.896474 1.444238 2.614364 20 35 0 0.639317 3.232912 0.416470 21 1 0 -0.233396 1.262774 1.639638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500201 0.000000 3 C 2.590289 1.533602 0.000000 4 C 3.004818 2.569212 1.533042 0.000000 5 H 4.056525 3.500953 2.161308 1.092182 0.000000 6 H 3.207434 2.827770 2.189982 1.093484 1.763214 7 H 2.767089 2.876454 2.184534 1.089764 1.766841 8 C 1.394717 2.502177 3.671668 3.788835 4.879081 9 C 2.423060 3.789578 4.847431 4.740229 5.791087 10 C 2.801567 4.301309 5.179543 5.033992 6.002377 11 C 2.420672 3.805274 4.480421 4.477219 5.360159 12 C 1.398424 2.532758 3.177579 3.457727 4.362222 13 H 2.151590 2.744877 3.022503 3.487895 4.208739 14 H 3.399704 4.674178 5.178246 5.143774 5.903367 15 H 3.884994 5.384700 6.230309 5.988433 6.914457 16 H 3.400759 4.648447 5.733916 5.544561 6.585523 17 H 2.147573 2.693945 3.890707 4.046857 5.113057 18 H 2.999475 2.155647 1.093144 2.148524 2.488916 19 H 3.476201 2.140569 1.091752 2.173924 2.470400 20 Br 2.914016 2.022740 2.902295 4.328884 5.055678 21 H 2.112763 1.087839 2.154012 2.987550 3.904740 6 7 8 9 10 6 H 0.000000 7 H 1.763145 0.000000 8 C 3.601954 3.541702 0.000000 9 C 4.569362 4.225545 1.391951 0.000000 10 C 5.117807 4.280627 2.408949 1.389160 0.000000 11 C 4.852834 3.666368 2.775038 2.405480 1.393527 12 C 3.957453 2.854671 2.402432 2.778477 2.410895 13 H 4.237015 2.942926 3.386372 3.862180 3.390785 14 H 5.646220 4.241526 3.858603 3.388428 2.150955 15 H 6.046338 5.163300 3.392302 2.149028 1.083427 16 H 5.203997 5.082139 2.146994 1.083510 2.148805 17 H 3.617301 4.053671 1.084518 2.146711 3.389234 18 H 3.073798 2.490647 4.285691 5.334480 5.408206 19 H 2.571550 3.084816 4.422171 5.698125 6.167302 20 Br 4.752667 4.631958 3.897414 5.044976 5.390849 21 H 2.858869 3.480238 2.538274 3.929009 4.745939 11 12 13 14 15 11 C 0.000000 12 C 1.387538 0.000000 13 H 2.142442 1.083834 0.000000 14 H 1.083588 2.143203 2.462856 0.000000 15 H 2.152264 3.392540 4.284382 2.479634 0.000000 16 H 3.390214 3.861964 4.945648 4.287471 2.479151 17 H 3.859534 3.386922 4.284819 4.943090 4.284999 18 H 4.458964 3.136875 2.613325 4.963011 6.425406 19 H 5.532468 4.212059 4.034494 6.251659 7.230611 20 Br 4.725417 3.481729 3.328772 5.407607 6.420294 21 H 4.533317 3.404118 3.783511 5.497300 5.806946 16 17 18 19 20 16 H 0.000000 17 H 2.466962 0.000000 18 H 6.314786 4.691475 0.000000 19 H 6.507782 4.413198 1.747052 0.000000 20 Br 5.897408 4.073464 2.911296 3.100086 0.000000 21 H 4.590767 2.266195 3.023090 2.349334 2.477744 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3904099 0.5927652 0.4939938 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 742.8232250358 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.25D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.001886 0.002143 -0.001564 Rot= 1.000000 0.000607 0.000083 0.000638 Ang= 0.10 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83456644 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002334285 0.002873938 -0.002841777 2 6 -0.004280977 -0.004091837 0.005663849 3 6 0.004031511 0.000981543 -0.006740260 4 6 -0.002107913 0.000205528 0.003882794 5 1 0.000003501 0.000003982 0.000000357 6 1 -0.000005098 0.000008469 -0.000000717 7 1 0.000004662 0.000001167 0.000005032 8 6 0.000000532 -0.000000745 0.000012524 9 6 -0.000002409 -0.000002954 -0.000006771 10 6 0.000007190 0.000007712 0.000002187 11 6 0.000002633 -0.000002788 -0.000001903 12 6 -0.000001669 0.000013835 0.000009941 13 1 0.000004005 -0.000006616 0.000001207 14 1 -0.000002634 -0.000000119 -0.000001653 15 1 -0.000004151 -0.000001869 0.000001229 16 1 -0.000000246 0.000002571 0.000002590 17 1 0.000000903 0.000004867 0.000002032 18 1 0.000008196 -0.000004054 0.000004693 19 1 0.000004289 0.000007261 0.000008195 20 35 0.000010145 0.000001427 0.000004146 21 1 -0.000006755 -0.000001316 -0.000007695 ------------------------------------------------------------------- Cartesian Forces: Max 0.006740260 RMS 0.001648202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004108926 RMS 0.000678171 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 54 out of 61 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= -3.95D-06 DEPred=-3.95D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 1.4283D+00 7.3057D-02 Trust test= 1.00D+00 RLast= 2.44D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00252 0.00282 0.01440 0.01673 0.01898 Eigenvalues --- 0.02057 0.02183 0.02242 0.02311 0.02585 Eigenvalues --- 0.02718 0.02859 0.03513 0.04170 0.05204 Eigenvalues --- 0.05261 0.05479 0.07404 0.10016 0.10746 Eigenvalues --- 0.11807 0.12206 0.12622 0.13170 0.14408 Eigenvalues --- 0.14919 0.15703 0.15861 0.16222 0.17312 Eigenvalues --- 0.19841 0.20979 0.21896 0.22173 0.22793 Eigenvalues --- 0.23503 0.27840 0.29617 0.31505 0.33083 Eigenvalues --- 0.33703 0.34124 0.34571 0.34983 0.35126 Eigenvalues --- 0.35347 0.35434 0.35572 0.35583 0.35655 Eigenvalues --- 0.35912 0.42401 0.42563 0.44831 0.47249 Eigenvalues --- 0.484951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.85224188D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97932 0.02068 Iteration 1 RMS(Cart)= 0.00039883 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83497 -0.00001 0.00000 -0.00002 -0.00002 2.83495 R2 2.63563 -0.00001 0.00000 -0.00001 -0.00000 2.63563 R3 2.64264 -0.00001 -0.00000 -0.00001 -0.00002 2.64262 R4 2.89809 0.00003 -0.00003 0.00013 0.00009 2.89818 R5 3.82243 0.00000 -0.00000 0.00006 0.00006 3.82249 R6 2.05572 0.00000 0.00001 -0.00001 -0.00000 2.05571 R7 2.89703 -0.00002 0.00000 -0.00007 -0.00007 2.89696 R8 2.06574 0.00000 0.00001 -0.00000 0.00000 2.06575 R9 2.06311 0.00001 0.00000 0.00003 0.00003 2.06314 R10 2.06392 0.00000 0.00000 0.00001 0.00001 2.06393 R11 2.06639 -0.00000 0.00000 -0.00000 0.00000 2.06639 R12 2.05936 -0.00001 -0.00000 -0.00001 -0.00001 2.05934 R13 2.63041 0.00000 -0.00000 -0.00000 -0.00000 2.63040 R14 2.04944 0.00000 -0.00000 0.00000 0.00000 2.04944 R15 2.62513 0.00000 0.00000 0.00001 0.00001 2.62514 R16 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04753 R17 2.63338 -0.00000 -0.00000 -0.00000 -0.00000 2.63338 R18 2.04738 0.00000 -0.00000 0.00000 0.00000 2.04738 R19 2.62207 0.00000 0.00000 0.00001 0.00001 2.62208 R20 2.04768 -0.00000 -0.00000 0.00000 0.00000 2.04769 R21 2.04815 0.00000 0.00000 -0.00000 -0.00000 2.04815 A1 2.08688 -0.00001 0.00000 -0.00004 -0.00004 2.08683 A2 2.12515 -0.00000 0.00000 -0.00001 -0.00001 2.12515 A3 2.07100 0.00001 -0.00000 0.00005 0.00005 2.07105 A4 2.04644 0.00003 0.00004 -0.00000 0.00004 2.04648 A5 1.93281 -0.00150 0.00004 -0.00002 0.00002 1.93283 A6 1.89178 0.00149 -0.00005 0.00004 -0.00001 1.89177 A7 1.89560 -0.00015 -0.00001 -0.00015 -0.00016 1.89545 A8 1.90816 0.00015 -0.00003 0.00013 0.00010 1.90826 A9 1.76849 -0.00001 0.00000 0.00001 0.00001 1.76850 A10 1.98646 0.00005 0.00002 0.00005 0.00007 1.98652 A11 1.90503 -0.00005 -0.00002 0.00009 0.00007 1.90510 A12 1.88602 0.00005 0.00001 -0.00006 -0.00005 1.88597 A13 1.89603 0.00158 -0.00006 0.00003 -0.00003 1.89601 A14 1.93227 -0.00162 0.00006 -0.00007 -0.00001 1.93226 A15 1.85327 -0.00001 -0.00000 -0.00005 -0.00006 1.85321 A16 1.91442 -0.00001 -0.00001 -0.00004 -0.00005 1.91436 A17 1.95289 -0.00001 0.00001 -0.00007 -0.00006 1.95283 A18 1.94919 0.00001 -0.00000 0.00005 0.00004 1.94924 A19 1.87715 0.00001 0.00000 0.00003 0.00003 1.87718 A20 1.88747 0.00000 0.00000 -0.00001 -0.00000 1.88747 A21 1.88007 0.00001 -0.00000 0.00004 0.00004 1.88011 A22 2.10845 -0.00001 0.00000 -0.00003 -0.00003 2.10843 A23 2.08604 -0.00000 -0.00000 -0.00002 -0.00002 2.08602 A24 2.08869 0.00001 -0.00000 0.00005 0.00005 2.08874 A25 2.09502 -0.00000 0.00000 -0.00001 -0.00001 2.09501 A26 2.09052 -0.00000 -0.00000 -0.00001 -0.00001 2.09051 A27 2.09763 0.00000 0.00000 0.00002 0.00002 2.09765 A28 2.08809 0.00000 -0.00000 0.00003 0.00003 2.08812 A29 2.09811 -0.00001 0.00000 -0.00003 -0.00003 2.09808 A30 2.09697 0.00000 -0.00000 0.00001 0.00001 2.09698 A31 2.09788 -0.00000 0.00000 -0.00001 -0.00001 2.09787 A32 2.09459 -0.00000 -0.00000 -0.00001 -0.00001 2.09458 A33 2.09070 0.00000 0.00000 0.00002 0.00002 2.09073 A34 2.10587 -0.00000 0.00000 -0.00002 -0.00002 2.10585 A35 2.08808 0.00000 0.00000 0.00004 0.00004 2.08812 A36 2.08912 0.00000 -0.00000 -0.00001 -0.00002 2.08911 D1 2.14427 0.00101 0.00011 0.00037 0.00048 2.14475 D2 -1.95072 -0.00052 0.00016 0.00015 0.00031 -1.95040 D3 -0.02531 -0.00049 0.00016 0.00017 0.00033 -0.02498 D4 -0.97820 0.00101 0.00009 0.00047 0.00056 -0.97765 D5 1.21000 -0.00052 0.00014 0.00024 0.00039 1.21038 D6 3.13541 -0.00049 0.00014 0.00026 0.00040 3.13581 D7 -3.11153 0.00000 -0.00002 0.00004 0.00002 -3.11151 D8 0.03039 0.00000 -0.00002 0.00010 0.00008 0.03046 D9 0.01153 -0.00000 0.00000 -0.00005 -0.00005 0.01148 D10 -3.12973 0.00000 -0.00000 0.00001 0.00001 -3.12973 D11 3.11332 -0.00000 0.00002 -0.00007 -0.00004 3.11328 D12 -0.04462 0.00000 0.00002 0.00009 0.00011 -0.04452 D13 -0.00932 0.00000 0.00000 0.00003 0.00003 -0.00929 D14 3.11593 0.00000 -0.00000 0.00018 0.00018 3.11610 D15 -0.73304 -0.00411 0.00000 0.00000 -0.00000 -0.73304 D16 1.38814 -0.00208 -0.00008 0.00013 0.00006 1.38820 D17 -2.88683 -0.00209 -0.00009 0.00009 -0.00000 -2.88684 D18 -2.93962 -0.00193 -0.00007 0.00015 0.00008 -2.93954 D19 -0.81844 0.00010 -0.00015 0.00029 0.00014 -0.81830 D20 1.18977 0.00008 -0.00017 0.00025 0.00008 1.18985 D21 1.42826 -0.00192 -0.00006 0.00015 0.00010 1.42836 D22 -2.73375 0.00011 -0.00014 0.00029 0.00016 -2.73359 D23 -0.72554 0.00009 -0.00015 0.00025 0.00010 -0.72544 D24 -3.07459 0.00075 -0.00003 0.00052 0.00048 -3.07411 D25 -0.99286 0.00075 -0.00003 0.00048 0.00045 -0.99242 D26 1.11631 0.00075 -0.00003 0.00052 0.00049 1.11680 D27 1.08243 -0.00037 0.00002 0.00034 0.00037 1.08279 D28 -3.11903 -0.00037 0.00003 0.00031 0.00033 -3.11870 D29 -1.00986 -0.00037 0.00003 0.00035 0.00037 -1.00948 D30 -0.94616 -0.00038 0.00003 0.00043 0.00046 -0.94570 D31 1.13556 -0.00038 0.00003 0.00039 0.00042 1.13599 D32 -3.03845 -0.00038 0.00003 0.00043 0.00047 -3.03798 D33 -0.00620 0.00000 -0.00001 0.00004 0.00003 -0.00617 D34 3.13996 0.00000 -0.00001 0.00002 0.00001 3.13997 D35 3.13507 -0.00000 -0.00000 -0.00002 -0.00002 3.13504 D36 -0.00196 -0.00000 -0.00001 -0.00004 -0.00005 -0.00201 D37 -0.00155 -0.00000 0.00001 0.00000 0.00001 -0.00154 D38 -3.13760 -0.00000 0.00001 -0.00005 -0.00004 -3.13764 D39 3.13546 0.00000 0.00001 0.00002 0.00003 3.13549 D40 -0.00059 -0.00000 0.00001 -0.00003 -0.00002 -0.00061 D41 0.00373 -0.00000 0.00000 -0.00003 -0.00002 0.00370 D42 -3.13339 -0.00000 -0.00000 -0.00002 -0.00003 -3.13341 D43 3.13978 0.00000 -0.00000 0.00003 0.00002 3.13981 D44 0.00267 0.00000 -0.00000 0.00003 0.00002 0.00269 D45 0.00179 0.00000 -0.00001 0.00001 0.00000 0.00179 D46 -3.12345 -0.00000 -0.00000 -0.00014 -0.00014 -3.12359 D47 3.13891 0.00000 -0.00000 0.00001 0.00000 3.13892 D48 0.01368 -0.00000 0.00000 -0.00014 -0.00014 0.01353 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001829 0.001800 NO RMS Displacement 0.000399 0.001200 YES Predicted change in Energy=-4.694002D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.209305 0.428934 -0.250434 2 6 0 0.588886 1.276347 0.927863 3 6 0 1.894165 0.926585 1.653121 4 6 0 2.110329 -0.578620 1.847375 5 1 0 3.019873 -0.747779 2.427880 6 1 0 1.281914 -1.042803 2.389566 7 1 0 2.214738 -1.096693 0.894343 8 6 0 -1.020936 -0.228093 -0.257810 9 6 0 -1.384153 -1.049205 -1.321469 10 6 0 -0.520757 -1.216961 -2.396728 11 6 0 0.707094 -0.557991 -2.403978 12 6 0 1.067617 0.257881 -1.341126 13 1 0 2.017277 0.779764 -1.362890 14 1 0 1.381933 -0.678542 -3.243158 15 1 0 -0.802130 -1.852506 -3.227831 16 1 0 -2.343409 -1.552862 -1.309283 17 1 0 -1.702048 -0.096457 0.575820 18 1 0 2.738013 1.330517 1.087677 19 1 0 1.896391 1.444188 2.614389 20 35 0 0.639024 3.232842 0.416763 21 1 0 -0.233569 1.262483 1.639736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500192 0.000000 3 C 2.590354 1.533652 0.000000 4 C 3.004973 2.569279 1.533005 0.000000 5 H 4.056762 3.500977 2.161242 1.092186 0.000000 6 H 3.207196 2.827601 2.189907 1.093484 1.763238 7 H 2.767637 2.876776 2.184529 1.089757 1.766839 8 C 1.394716 2.502137 3.671887 3.789392 4.879666 9 C 2.423039 3.789534 4.847608 4.740720 5.791711 10 C 2.801524 4.301255 5.179567 5.034134 6.002753 11 C 2.420653 3.805250 4.480307 4.476996 5.360207 12 C 1.398415 2.532738 3.177398 3.457386 4.362117 13 H 2.151605 2.744894 3.022091 3.487072 4.208150 14 H 3.399699 4.674176 5.178065 5.143352 5.903246 15 H 3.884952 5.384648 6.230332 5.988565 6.914853 16 H 3.400738 4.648397 5.734155 5.545216 6.586299 17 H 2.147558 2.693865 3.891009 4.047661 5.113794 18 H 2.999627 2.155742 1.093145 2.148472 2.488956 19 H 3.476236 2.140587 1.091767 2.173898 2.470165 20 Br 2.914054 2.022772 2.902203 4.328814 5.055529 21 H 2.112744 1.087837 2.154126 2.987747 3.904768 6 7 8 9 10 6 H 0.000000 7 H 1.763167 0.000000 8 C 3.602149 3.542811 0.000000 9 C 4.569435 4.226593 1.391949 0.000000 10 C 5.117477 4.281186 2.408943 1.389164 0.000000 11 C 4.852167 3.666349 2.775059 2.405500 1.393525 12 C 3.956737 2.854484 2.402456 2.778495 2.410889 13 H 4.235970 2.941970 3.386402 3.862198 3.390774 14 H 5.645376 4.241147 3.858624 3.388438 2.150946 15 H 6.045991 5.163823 3.392287 2.149013 1.083429 16 H 5.204288 5.083381 2.146984 1.083509 2.148820 17 H 3.617911 4.055015 1.084519 2.146739 3.389251 18 H 3.073725 2.490491 4.285942 5.334727 5.408356 19 H 2.571624 3.084798 4.422313 5.698242 6.167302 20 Br 4.752515 4.632044 3.897253 5.044861 5.390878 21 H 2.858895 3.480737 2.538198 3.928929 4.745858 11 12 13 14 15 11 C 0.000000 12 C 1.387544 0.000000 13 H 2.142436 1.083832 0.000000 14 H 1.083588 2.143224 2.462869 0.000000 15 H 2.152268 3.392542 4.284379 2.479629 0.000000 16 H 3.390235 3.861981 4.945665 4.287479 2.479143 17 H 3.859556 3.386928 4.284827 4.943112 4.285011 18 H 4.459008 3.136855 2.613058 4.963003 6.425563 19 H 5.532374 4.211923 4.034207 6.251520 7.230611 20 Br 4.725634 3.481990 3.329314 5.407943 6.420338 21 H 4.533277 3.404093 3.783529 5.497279 5.806860 16 17 18 19 20 16 H 0.000000 17 H 2.466996 0.000000 18 H 6.315073 4.691738 0.000000 19 H 6.507950 4.413403 1.747025 0.000000 20 Br 5.897211 4.073101 2.911138 3.099971 0.000000 21 H 4.590676 2.266069 3.023194 2.349403 2.477780 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3903980 0.5927561 0.4939897 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 742.8200251394 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.25D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.000126 -0.000117 0.000098 Rot= 1.000000 -0.000027 -0.000010 -0.000026 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83456648 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002341454 0.002876289 -0.002823275 2 6 -0.004244306 -0.004083795 0.005658928 3 6 0.004013718 0.001001102 -0.006733537 4 6 -0.002110281 0.000198082 0.003894777 5 1 0.000000540 -0.000000973 -0.000001178 6 1 -0.000000608 0.000000829 -0.000000759 7 1 0.000000192 -0.000000709 0.000001217 8 6 0.000001374 0.000003033 0.000003060 9 6 -0.000001458 -0.000001215 -0.000002719 10 6 0.000000887 0.000001825 0.000000947 11 6 -0.000000300 0.000000570 -0.000000109 12 6 -0.000001440 0.000000690 0.000000429 13 1 0.000001255 -0.000000052 0.000001140 14 1 -0.000001256 0.000000211 -0.000000053 15 1 -0.000002470 0.000000061 0.000000351 16 1 -0.000000345 0.000001249 0.000000091 17 1 0.000000115 0.000001016 0.000000061 18 1 -0.000000474 0.000000214 -0.000000938 19 1 0.000001561 0.000001453 0.000001746 20 35 0.000001490 0.000000926 0.000000665 21 1 0.000000349 -0.000000803 -0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.006733537 RMS 0.001645368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004109354 RMS 0.000678214 Search for a local minimum. Step number 4 out of a maximum of 115 on scan point 54 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.72D-08 DEPred=-4.69D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.73D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00258 0.00286 0.01477 0.01674 0.01888 Eigenvalues --- 0.02059 0.02178 0.02237 0.02310 0.02582 Eigenvalues --- 0.02725 0.02859 0.03519 0.04122 0.05205 Eigenvalues --- 0.05251 0.05478 0.07427 0.10015 0.10885 Eigenvalues --- 0.11800 0.12338 0.12609 0.13164 0.14429 Eigenvalues --- 0.14565 0.15701 0.15797 0.16048 0.17054 Eigenvalues --- 0.19798 0.21042 0.21736 0.22071 0.22762 Eigenvalues --- 0.23449 0.27555 0.29562 0.31497 0.33143 Eigenvalues --- 0.33695 0.34095 0.34554 0.34873 0.35129 Eigenvalues --- 0.35339 0.35434 0.35573 0.35581 0.35659 Eigenvalues --- 0.35929 0.42347 0.42466 0.44822 0.47235 Eigenvalues --- 0.485191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.88465235D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95282 0.04864 -0.00146 Iteration 1 RMS(Cart)= 0.00005558 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83495 -0.00000 0.00000 -0.00001 -0.00001 2.83494 R2 2.63563 -0.00000 -0.00000 -0.00001 -0.00001 2.63562 R3 2.64262 -0.00000 0.00000 -0.00000 -0.00000 2.64262 R4 2.89818 0.00000 -0.00000 0.00002 0.00002 2.89820 R5 3.82249 0.00000 -0.00000 -0.00001 -0.00001 3.82247 R6 2.05571 -0.00000 -0.00000 -0.00000 -0.00000 2.05571 R7 2.89696 -0.00000 0.00000 -0.00001 -0.00001 2.89695 R8 2.06575 -0.00000 -0.00000 0.00000 0.00000 2.06575 R9 2.06314 0.00000 -0.00000 0.00001 0.00001 2.06315 R10 2.06393 -0.00000 -0.00000 0.00000 0.00000 2.06393 R11 2.06639 -0.00000 -0.00000 -0.00000 -0.00000 2.06639 R12 2.05934 -0.00000 0.00000 -0.00000 -0.00000 2.05934 R13 2.63040 0.00000 0.00000 0.00001 0.00001 2.63041 R14 2.04944 -0.00000 -0.00000 -0.00000 -0.00000 2.04944 R15 2.62514 -0.00000 -0.00000 -0.00000 -0.00000 2.62514 R16 2.04753 -0.00000 0.00000 -0.00000 -0.00000 2.04753 R17 2.63338 -0.00000 0.00000 0.00000 0.00000 2.63338 R18 2.04738 0.00000 -0.00000 0.00000 0.00000 2.04739 R19 2.62208 -0.00000 -0.00000 -0.00000 -0.00000 2.62208 R20 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R21 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 A1 2.08683 0.00000 0.00000 0.00001 0.00001 2.08684 A2 2.12515 -0.00000 0.00000 -0.00002 -0.00002 2.12513 A3 2.07105 0.00000 -0.00000 0.00001 0.00001 2.07106 A4 2.04648 0.00002 -0.00000 -0.00003 -0.00003 2.04645 A5 1.93283 -0.00150 -0.00000 0.00003 0.00002 1.93285 A6 1.89177 0.00150 0.00000 -0.00001 -0.00001 1.89176 A7 1.89545 -0.00013 0.00001 -0.00000 0.00000 1.89545 A8 1.90826 0.00014 -0.00000 0.00001 0.00000 1.90827 A9 1.76850 -0.00001 -0.00000 0.00001 0.00001 1.76851 A10 1.98652 0.00004 -0.00000 0.00002 0.00002 1.98654 A11 1.90510 -0.00006 -0.00000 -0.00002 -0.00003 1.90508 A12 1.88597 0.00005 0.00000 -0.00000 -0.00000 1.88597 A13 1.89601 0.00159 0.00001 0.00001 0.00001 1.89602 A14 1.93226 -0.00162 -0.00000 0.00001 0.00001 1.93227 A15 1.85321 -0.00001 0.00000 -0.00001 -0.00001 1.85320 A16 1.91436 -0.00000 0.00000 -0.00001 -0.00000 1.91436 A17 1.95283 -0.00000 0.00000 -0.00002 -0.00001 1.95281 A18 1.94924 0.00000 -0.00000 0.00001 0.00001 1.94925 A19 1.87718 0.00000 -0.00000 0.00001 0.00001 1.87719 A20 1.88747 -0.00000 -0.00000 -0.00001 -0.00001 1.88746 A21 1.88011 0.00000 -0.00000 0.00000 0.00000 1.88011 A22 2.10843 -0.00000 0.00000 -0.00001 -0.00001 2.10842 A23 2.08602 0.00000 0.00000 0.00000 0.00000 2.08602 A24 2.08874 0.00000 -0.00000 0.00001 0.00000 2.08874 A25 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A26 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A27 2.09765 -0.00000 -0.00000 -0.00000 -0.00000 2.09765 A28 2.08812 0.00000 -0.00000 0.00000 0.00000 2.08812 A29 2.09808 -0.00000 0.00000 -0.00001 -0.00001 2.09807 A30 2.09698 0.00000 -0.00000 0.00001 0.00001 2.09698 A31 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A32 2.09458 0.00000 0.00000 -0.00000 0.00000 2.09458 A33 2.09073 0.00000 -0.00000 0.00000 0.00000 2.09073 A34 2.10585 -0.00000 0.00000 -0.00000 -0.00000 2.10585 A35 2.08812 -0.00000 -0.00000 -0.00001 -0.00001 2.08811 A36 2.08911 0.00000 0.00000 0.00001 0.00001 2.08911 D1 2.14475 0.00100 -0.00003 -0.00005 -0.00008 2.14467 D2 -1.95040 -0.00052 -0.00003 -0.00005 -0.00007 -1.95048 D3 -0.02498 -0.00049 -0.00003 -0.00003 -0.00005 -0.02503 D4 -0.97765 0.00100 -0.00003 -0.00005 -0.00008 -0.97772 D5 1.21038 -0.00052 -0.00003 -0.00005 -0.00008 1.21031 D6 3.13581 -0.00049 -0.00003 -0.00003 -0.00005 3.13576 D7 -3.11151 0.00000 0.00000 0.00001 0.00001 -3.11150 D8 0.03046 0.00000 -0.00000 0.00001 0.00001 0.03047 D9 0.01148 0.00000 0.00000 0.00001 0.00001 0.01149 D10 -3.12973 0.00000 -0.00000 0.00001 0.00001 -3.12972 D11 3.11328 0.00000 0.00000 -0.00000 -0.00000 3.11328 D12 -0.04452 0.00000 -0.00001 0.00002 0.00001 -0.04450 D13 -0.00929 0.00000 -0.00000 0.00000 -0.00000 -0.00929 D14 3.11610 0.00000 -0.00001 0.00002 0.00001 3.11612 D15 -0.73304 -0.00411 0.00000 0.00000 -0.00000 -0.73304 D16 1.38820 -0.00208 0.00000 0.00000 0.00001 1.38820 D17 -2.88684 -0.00209 0.00001 -0.00003 -0.00002 -2.88686 D18 -2.93954 -0.00194 0.00000 -0.00002 -0.00002 -2.93955 D19 -0.81830 0.00010 0.00000 -0.00001 -0.00001 -0.81831 D20 1.18985 0.00008 0.00001 -0.00004 -0.00004 1.18981 D21 1.42836 -0.00192 -0.00000 -0.00003 -0.00003 1.42832 D22 -2.73359 0.00011 0.00000 -0.00003 -0.00003 -2.73362 D23 -0.72544 0.00009 0.00001 -0.00006 -0.00005 -0.72550 D24 -3.07411 0.00075 -0.00002 0.00002 -0.00000 -3.07411 D25 -0.99242 0.00075 -0.00002 0.00001 -0.00001 -0.99242 D26 1.11680 0.00075 -0.00002 0.00002 -0.00000 1.11680 D27 1.08279 -0.00037 -0.00002 0.00003 0.00001 1.08280 D28 -3.11870 -0.00037 -0.00002 0.00003 0.00001 -3.11869 D29 -1.00948 -0.00037 -0.00002 0.00003 0.00001 -1.00947 D30 -0.94570 -0.00038 -0.00002 0.00003 0.00001 -0.94569 D31 1.13599 -0.00038 -0.00002 0.00003 0.00001 1.13600 D32 -3.03798 -0.00038 -0.00002 0.00004 0.00001 -3.03797 D33 -0.00617 -0.00000 -0.00000 -0.00001 -0.00001 -0.00618 D34 3.13997 -0.00000 0.00000 -0.00001 -0.00001 3.13996 D35 3.13504 -0.00000 0.00000 -0.00001 -0.00001 3.13503 D36 -0.00201 -0.00000 0.00000 -0.00001 -0.00000 -0.00201 D37 -0.00154 -0.00000 -0.00000 0.00000 0.00000 -0.00154 D38 -3.13764 -0.00000 0.00000 -0.00000 0.00000 -3.13764 D39 3.13549 -0.00000 -0.00000 -0.00000 -0.00000 3.13549 D40 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D41 0.00370 0.00000 0.00000 0.00001 0.00001 0.00371 D42 -3.13341 0.00000 0.00000 0.00001 0.00001 -3.13341 D43 3.13981 0.00000 -0.00000 0.00001 0.00001 3.13982 D44 0.00269 0.00000 -0.00000 0.00001 0.00001 0.00270 D45 0.00179 -0.00000 0.00000 -0.00001 -0.00001 0.00178 D46 -3.12359 -0.00000 0.00001 -0.00003 -0.00002 -3.12361 D47 3.13892 -0.00000 0.00000 -0.00001 -0.00001 3.13891 D48 0.01353 -0.00000 0.00001 -0.00003 -0.00002 0.01352 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000167 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-2.014234D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5002 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3947 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3984 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5337 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0228 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0878 -DE/DX = 0.0 ! ! R7 R(3,4) 1.533 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0931 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0918 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0922 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0935 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0898 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3919 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3892 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3935 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3875 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0838 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.5668 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.762 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.6623 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.2548 -DE/DX = 0.0 ! ! A5 A(1,2,20) 110.743 -DE/DX = -0.0015 ! ! A6 A(1,2,21) 108.3902 -DE/DX = 0.0015 ! ! A7 A(3,2,20) 108.6011 -DE/DX = -0.0001 ! ! A8 A(3,2,21) 109.3355 -DE/DX = 0.0001 ! ! A9 A(20,2,21) 101.3274 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.8194 -DE/DX = 0.0 ! ! A11 A(2,3,18) 109.1544 -DE/DX = -0.0001 ! ! A12 A(2,3,19) 108.0583 -DE/DX = 0.0001 ! ! A13 A(4,3,18) 108.6332 -DE/DX = 0.0016 ! ! A14 A(4,3,19) 110.7103 -DE/DX = -0.0016 ! ! A15 A(18,3,19) 106.1812 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.685 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.8888 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.6832 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.5545 -DE/DX = 0.0 ! ! A20 A(5,4,7) 108.1438 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.7224 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.804 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.5199 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.6761 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.0353 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7774 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.1867 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.6402 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2112 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1478 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.199 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0106 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.7899 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6561 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.6405 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.6969 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 122.8851 -DE/DX = 0.001 ! ! D2 D(8,1,2,20) -111.7499 -DE/DX = -0.0005 ! ! D3 D(8,1,2,21) -1.431 -DE/DX = -0.0005 ! ! D4 D(12,1,2,3) -56.015 -DE/DX = 0.001 ! ! D5 D(12,1,2,20) 69.3499 -DE/DX = -0.0005 ! ! D6 D(12,1,2,21) 179.6689 -DE/DX = -0.0005 ! ! D7 D(2,1,8,9) -178.2766 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.7455 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.6577 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.3202 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 178.3776 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -2.5506 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.5321 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 178.5396 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -42.0 -DE/DX = -0.0041 ! ! D16 D(1,2,3,18) 79.5379 -DE/DX = -0.0021 ! ! D17 D(1,2,3,19) -165.4036 -DE/DX = -0.0021 ! ! D18 D(20,2,3,4) -168.423 -DE/DX = -0.0019 ! ! D19 D(20,2,3,18) -46.8851 -DE/DX = 0.0001 ! ! D20 D(20,2,3,19) 68.1733 -DE/DX = 0.0001 ! ! D21 D(21,2,3,4) 81.8387 -DE/DX = -0.0019 ! ! D22 D(21,2,3,18) -156.6233 -DE/DX = 0.0001 ! ! D23 D(21,2,3,19) -41.5649 -DE/DX = 0.0001 ! ! D24 D(2,3,4,5) -176.1335 -DE/DX = 0.0007 ! ! D25 D(2,3,4,6) -56.8614 -DE/DX = 0.0007 ! ! D26 D(2,3,4,7) 63.9879 -DE/DX = 0.0007 ! ! D27 D(18,3,4,5) 62.0395 -DE/DX = -0.0004 ! ! D28 D(18,3,4,6) -178.6884 -DE/DX = -0.0004 ! ! D29 D(18,3,4,7) -57.8391 -DE/DX = -0.0004 ! ! D30 D(19,3,4,5) -54.1849 -DE/DX = -0.0004 ! ! D31 D(19,3,4,6) 65.0872 -DE/DX = -0.0004 ! ! D32 D(19,3,4,7) -174.0634 -DE/DX = -0.0004 ! ! D33 D(1,8,9,10) -0.3532 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.907 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.6246 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.1151 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.0883 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.7735 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.6504 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) -0.0348 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.2122 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.5313 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.8977 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.1541 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) 0.1026 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.9687 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.8467 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.7754 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01650501 RMS(Int)= 0.00824275 Iteration 2 RMS(Cart)= 0.00020366 RMS(Int)= 0.00824180 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00824180 Iteration 1 RMS(Cart)= 0.01071823 RMS(Int)= 0.00536135 Iteration 2 RMS(Cart)= 0.00696837 RMS(Int)= 0.00593828 Iteration 3 RMS(Cart)= 0.00453144 RMS(Int)= 0.00682089 Iteration 4 RMS(Cart)= 0.00294733 RMS(Int)= 0.00753829 Iteration 5 RMS(Cart)= 0.00191731 RMS(Int)= 0.00804913 Iteration 6 RMS(Cart)= 0.00124739 RMS(Int)= 0.00839663 Iteration 7 RMS(Cart)= 0.00081161 RMS(Int)= 0.00862833 Iteration 8 RMS(Cart)= 0.00052810 RMS(Int)= 0.00878127 Iteration 9 RMS(Cart)= 0.00034364 RMS(Int)= 0.00888166 Iteration 10 RMS(Cart)= 0.00022361 RMS(Int)= 0.00894734 Iteration 11 RMS(Cart)= 0.00014551 RMS(Int)= 0.00899023 Iteration 12 RMS(Cart)= 0.00009469 RMS(Int)= 0.00901820 Iteration 13 RMS(Cart)= 0.00006162 RMS(Int)= 0.00903643 Iteration 14 RMS(Cart)= 0.00004010 RMS(Int)= 0.00904830 Iteration 15 RMS(Cart)= 0.00002609 RMS(Int)= 0.00905603 Iteration 16 RMS(Cart)= 0.00001698 RMS(Int)= 0.00906106 Iteration 17 RMS(Cart)= 0.00001105 RMS(Int)= 0.00906434 Iteration 18 RMS(Cart)= 0.00000719 RMS(Int)= 0.00906647 Iteration 19 RMS(Cart)= 0.00000468 RMS(Int)= 0.00906786 Iteration 20 RMS(Cart)= 0.00000304 RMS(Int)= 0.00906876 Iteration 21 RMS(Cart)= 0.00000198 RMS(Int)= 0.00906935 Iteration 22 RMS(Cart)= 0.00000129 RMS(Int)= 0.00906973 Iteration 23 RMS(Cart)= 0.00000084 RMS(Int)= 0.00906998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.213020 0.438815 -0.246135 2 6 0 0.591202 1.302793 0.920536 3 6 0 1.871259 0.933438 1.680372 4 6 0 2.112815 -0.577101 1.784316 5 1 0 3.010411 -0.766055 2.377232 6 1 0 1.280256 -1.090570 2.273576 7 1 0 2.252184 -1.031144 0.803227 8 6 0 -1.021952 -0.209301 -0.250796 9 6 0 -1.384298 -1.045217 -1.303181 10 6 0 -0.515208 -1.236955 -2.369836 11 6 0 0.717480 -0.587107 -2.379848 12 6 0 1.077102 0.243564 -1.328200 13 1 0 2.030705 0.758115 -1.352279 14 1 0 1.396835 -0.726381 -3.212482 15 1 0 -0.795869 -1.884086 -3.192205 16 1 0 -2.347293 -1.541640 -1.289028 17 1 0 -1.707468 -0.058978 0.576059 18 1 0 2.734946 1.346924 1.152913 19 1 0 1.841179 1.429873 2.652358 20 35 0 0.654433 3.270589 0.456226 21 1 0 -0.252181 1.271452 1.607002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500200 0.000000 3 C 2.589563 1.533726 0.000000 4 C 2.960412 2.568155 1.533259 0.000000 5 H 4.019847 3.500666 2.161379 1.092215 0.000000 6 H 3.134798 2.834378 2.190385 1.093700 1.763375 7 H 2.723992 2.867034 2.184965 1.090007 1.767109 8 C 1.394715 2.502141 3.661410 3.755492 4.845251 9 C 2.423040 3.789547 4.838937 4.688450 5.739063 10 C 2.801540 4.301280 5.177838 4.959727 5.931813 11 C 2.420687 3.805286 4.486496 4.391734 5.283879 12 C 1.398436 2.532761 3.187180 3.381412 4.299680 13 H 2.151624 2.744910 3.041896 3.409952 4.146344 14 H 3.399752 4.674231 5.188458 5.050040 5.818085 15 H 3.884978 5.384682 6.228484 5.910534 6.837865 16 H 3.400740 4.648411 5.721846 5.501667 6.538195 17 H 2.147574 2.693876 3.874491 4.040160 5.099271 18 H 3.023592 2.156754 1.093224 2.118394 2.457543 19 H 3.469057 2.139579 1.091838 2.203458 2.502977 20 Br 2.950779 2.022820 2.905421 4.323820 5.053255 21 H 2.084181 1.087894 2.151426 3.006957 3.922907 6 7 8 9 10 6 H 0.000000 7 H 1.763548 0.000000 8 C 3.528350 3.536432 0.000000 9 C 4.460392 4.202517 1.391964 0.000000 10 C 4.980602 4.215347 2.408981 1.389185 0.000000 11 C 4.714293 3.561524 2.775108 2.405525 1.393529 12 C 3.846294 2.747486 2.402480 2.778502 2.410891 13 H 4.138555 2.810108 3.386425 3.862210 3.390782 14 H 5.499369 4.117089 3.858690 3.388479 2.150964 15 H 5.900401 5.097216 3.392331 2.149038 1.083439 16 H 5.104383 5.078713 2.146994 1.083511 2.148840 17 H 3.587791 4.083571 1.084536 2.146776 3.389308 18 H 3.051784 2.451642 4.301920 5.359376 5.445154 19 H 2.609739 3.105610 4.394622 5.672394 6.155238 20 Br 4.765933 4.601969 3.926802 5.087053 5.447259 21 H 2.893412 3.495690 2.497316 3.888162 4.709195 11 12 13 14 15 11 C 0.000000 12 C 1.387554 0.000000 13 H 2.142448 1.083837 0.000000 14 H 1.083605 2.143255 2.462900 0.000000 15 H 2.152278 3.392555 4.284399 2.479645 0.000000 16 H 3.390259 3.861990 4.945679 4.287519 2.479167 17 H 3.859622 3.386969 4.284865 4.943194 4.285072 18 H 4.504559 3.181474 2.668078 5.014560 6.464220 19 H 5.536606 4.223267 4.065009 6.264441 7.217704 20 Br 4.788435 3.539167 3.387822 5.475979 6.479591 21 H 4.504382 3.382152 3.772589 5.471564 5.769350 16 17 18 19 20 16 H 0.000000 17 H 2.467025 0.000000 18 H 6.335301 4.695143 0.000000 19 H 6.473616 4.372709 1.747580 0.000000 20 Br 5.934123 4.083987 2.917943 3.101547 0.000000 21 H 4.548622 2.225027 3.022387 2.345213 2.478464 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4187076 0.5814861 0.4893532 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 741.5070050452 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.23D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.007782 0.026040 0.026500 Rot= 0.999999 -0.001127 -0.000449 0.000776 Ang= -0.17 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83266334 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004208100 0.005825706 -0.006108903 2 6 -0.008432299 -0.007318778 0.008968260 3 6 0.007665355 0.001229263 -0.012448186 4 6 -0.003978226 -0.000589358 0.008334561 5 1 0.000016281 0.000022633 0.000120559 6 1 0.000270329 -0.000591465 -0.000092672 7 1 -0.000041388 0.000709640 0.000599578 8 6 0.000055465 0.000166431 -0.000088182 9 6 0.000071684 -0.000083488 0.000104870 10 6 0.000070469 0.000035853 0.000041051 11 6 0.000147713 -0.000024514 -0.000184677 12 6 -0.000615498 0.000198924 -0.000597221 13 1 0.000043567 0.000085724 0.000035929 14 1 -0.000020783 -0.000035271 -0.000024675 15 1 -0.000004783 0.000010622 0.000005053 16 1 0.000009928 0.000006916 0.000013906 17 1 -0.000046709 0.000026169 -0.000023609 18 1 -0.000642830 0.003091167 0.000144427 19 1 0.000400728 -0.002839562 0.000795193 20 35 -0.000094884 -0.002258440 -0.001506695 21 1 0.000917780 0.002331829 0.001911435 ------------------------------------------------------------------- Cartesian Forces: Max 0.012448186 RMS 0.003170589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008585332 RMS 0.001660920 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 55 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00258 0.00286 0.01477 0.01674 0.01888 Eigenvalues --- 0.02059 0.02178 0.02237 0.02309 0.02583 Eigenvalues --- 0.02724 0.02859 0.03529 0.04120 0.05195 Eigenvalues --- 0.05239 0.05480 0.07426 0.09972 0.10885 Eigenvalues --- 0.11815 0.12354 0.12609 0.13180 0.14408 Eigenvalues --- 0.14551 0.15700 0.15794 0.16052 0.17068 Eigenvalues --- 0.19795 0.21018 0.21727 0.22071 0.22762 Eigenvalues --- 0.23442 0.27544 0.29541 0.31508 0.33159 Eigenvalues --- 0.33695 0.34100 0.34554 0.34876 0.35145 Eigenvalues --- 0.35344 0.35436 0.35573 0.35581 0.35659 Eigenvalues --- 0.35937 0.42349 0.42467 0.44823 0.47236 Eigenvalues --- 0.485191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.08511698D-03 EMin= 2.57989093D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02846687 RMS(Int)= 0.00048145 Iteration 2 RMS(Cart)= 0.00056243 RMS(Int)= 0.00010929 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00010929 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83497 0.00075 0.00000 0.00072 0.00072 2.83568 R2 2.63563 -0.00013 0.00000 -0.00025 -0.00025 2.63538 R3 2.64266 0.00025 0.00000 0.00007 0.00007 2.64273 R4 2.89832 0.00157 0.00000 0.00649 0.00649 2.90482 R5 3.82258 -0.00185 0.00000 -0.00437 -0.00437 3.81820 R6 2.05582 0.00043 0.00000 -0.00004 -0.00004 2.05578 R7 2.89744 0.00046 0.00000 -0.00070 -0.00070 2.89674 R8 2.06589 0.00059 0.00000 -0.00008 -0.00008 2.06581 R9 2.06327 -0.00059 0.00000 -0.00007 -0.00007 2.06320 R10 2.06399 0.00007 0.00000 0.00011 0.00011 2.06409 R11 2.06679 0.00003 0.00000 -0.00052 -0.00052 2.06627 R12 2.05981 -0.00084 0.00000 -0.00116 -0.00116 2.05865 R13 2.63043 -0.00002 0.00000 0.00024 0.00024 2.63067 R14 2.04948 0.00001 0.00000 -0.00002 -0.00002 2.04945 R15 2.62518 0.00004 0.00000 -0.00020 -0.00020 2.62498 R16 2.04754 -0.00001 0.00000 -0.00000 -0.00000 2.04753 R17 2.63339 -0.00009 0.00000 0.00010 0.00010 2.63349 R18 2.04740 -0.00001 0.00000 -0.00001 -0.00001 2.04739 R19 2.62210 0.00003 0.00000 -0.00015 -0.00015 2.62194 R20 2.04772 0.00001 0.00000 -0.00003 -0.00003 2.04769 R21 2.04815 0.00008 0.00000 0.00017 0.00017 2.04832 A1 2.08683 -0.00019 0.00000 -0.00082 -0.00082 2.08601 A2 2.12514 0.00039 0.00000 0.00089 0.00089 2.12603 A3 2.07106 -0.00020 0.00000 -0.00006 -0.00006 2.07100 A4 2.04539 0.00305 0.00000 0.00734 0.00709 2.05248 A5 1.97101 -0.00622 0.00000 -0.03287 -0.03279 1.93822 A6 1.85323 0.00396 0.00000 0.02977 0.02971 1.88294 A7 1.89853 0.00084 0.00000 -0.00012 -0.00028 1.89825 A8 1.90443 -0.00216 0.00000 -0.00081 -0.00117 1.90326 A9 1.76919 0.00031 0.00000 -0.00277 -0.00252 1.76668 A10 1.98485 0.00305 0.00000 0.01243 0.01218 1.99703 A11 1.90631 -0.00236 0.00000 -0.00399 -0.00450 1.90181 A12 1.88446 0.00073 0.00000 0.00021 0.00013 1.88459 A13 1.85549 0.00399 0.00000 0.03163 0.03158 1.88707 A14 1.97352 -0.00577 0.00000 -0.03740 -0.03724 1.93628 A15 1.85387 0.00022 0.00000 -0.00281 -0.00250 1.85137 A16 1.91422 -0.00014 0.00000 -0.00237 -0.00237 1.91185 A17 1.95295 0.00110 0.00000 0.00295 0.00295 1.95590 A18 1.94927 -0.00074 0.00000 -0.00001 -0.00001 1.94926 A19 1.87709 -0.00034 0.00000 0.00014 0.00015 1.87723 A20 1.88754 0.00024 0.00000 0.00000 -0.00000 1.88754 A21 1.88012 -0.00013 0.00000 -0.00076 -0.00076 1.87936 A22 2.10841 0.00004 0.00000 -0.00016 -0.00016 2.10825 A23 2.08602 0.00001 0.00000 0.00026 0.00026 2.08628 A24 2.08875 -0.00004 0.00000 -0.00010 -0.00010 2.08866 A25 2.09502 0.00009 0.00000 0.00015 0.00015 2.09517 A26 2.09050 -0.00006 0.00000 -0.00015 -0.00015 2.09035 A27 2.09765 -0.00003 0.00000 -0.00000 -0.00000 2.09765 A28 2.08812 0.00003 0.00000 0.00002 0.00002 2.08814 A29 2.09808 -0.00002 0.00000 -0.00014 -0.00014 2.09794 A30 2.09697 -0.00001 0.00000 0.00012 0.00012 2.09709 A31 2.09785 -0.00018 0.00000 -0.00024 -0.00024 2.09761 A32 2.09458 0.00004 0.00000 0.00002 0.00002 2.09460 A33 2.09074 0.00013 0.00000 0.00022 0.00022 2.09096 A34 2.10586 0.00022 0.00000 0.00027 0.00027 2.10613 A35 2.08811 -0.00017 0.00000 -0.00085 -0.00085 2.08727 A36 2.08910 -0.00005 0.00000 0.00057 0.00057 2.08967 D1 2.11912 0.00129 0.00000 -0.01385 -0.01378 2.10534 D2 -1.93684 -0.00073 0.00000 -0.03923 -0.03904 -1.97588 D3 -0.01316 -0.00104 0.00000 -0.04119 -0.04145 -0.05461 D4 -1.00328 0.00112 0.00000 -0.01483 -0.01477 -1.01804 D5 1.22395 -0.00089 0.00000 -0.04022 -0.04002 1.18392 D6 -3.13556 -0.00121 0.00000 -0.04217 -0.04243 3.10519 D7 -3.11150 0.00001 0.00000 0.00019 0.00019 -3.11131 D8 0.03047 -0.00006 0.00000 0.00037 0.00037 0.03085 D9 0.01149 0.00017 0.00000 0.00115 0.00115 0.01264 D10 -3.12972 0.00011 0.00000 0.00134 0.00134 -3.12838 D11 3.11328 0.00003 0.00000 0.00034 0.00034 3.11361 D12 -0.04450 0.00006 0.00000 -0.00017 -0.00017 -0.04468 D13 -0.00929 -0.00014 0.00000 -0.00063 -0.00063 -0.00992 D14 3.11612 -0.00011 0.00000 -0.00114 -0.00114 3.11498 D15 -0.62832 -0.00859 0.00000 0.00000 0.00000 -0.62832 D16 1.44102 -0.00323 0.00000 0.04514 0.04509 1.48611 D17 -2.83342 -0.00381 0.00000 0.03986 0.03988 -2.79354 D18 -2.89015 -0.00318 0.00000 0.04041 0.04045 -2.84969 D19 -0.82081 0.00217 0.00000 0.08555 0.08554 -0.73527 D20 1.18794 0.00159 0.00000 0.08027 0.08033 1.26827 D21 1.47728 -0.00291 0.00000 0.04409 0.04409 1.52136 D22 -2.73657 0.00245 0.00000 0.08923 0.08917 -2.64740 D23 -0.72782 0.00187 0.00000 0.08395 0.08396 -0.64386 D24 -3.09310 0.00084 0.00000 0.02040 0.02052 -3.07258 D25 -1.01154 0.00102 0.00000 0.02088 0.02101 -0.99054 D26 1.09780 0.00111 0.00000 0.02197 0.02209 1.11989 D27 1.09183 -0.00074 0.00000 -0.00352 -0.00376 1.08807 D28 -3.10980 -0.00057 0.00000 -0.00303 -0.00327 -3.11307 D29 -1.00046 -0.00048 0.00000 -0.00194 -0.00218 -1.00264 D30 -0.93568 -0.00039 0.00000 0.00035 0.00047 -0.93521 D31 1.14588 -0.00021 0.00000 0.00084 0.00096 1.14683 D32 -3.02797 -0.00012 0.00000 0.00193 0.00205 -3.02592 D33 -0.00618 -0.00010 0.00000 -0.00086 -0.00086 -0.00703 D34 3.13996 -0.00007 0.00000 0.00001 0.00001 3.13997 D35 3.13503 -0.00004 0.00000 -0.00104 -0.00104 3.13399 D36 -0.00201 -0.00000 0.00000 -0.00018 -0.00018 -0.00219 D37 -0.00154 -0.00001 0.00000 0.00002 0.00002 -0.00152 D38 -3.13764 0.00003 0.00000 0.00074 0.00074 -3.13690 D39 3.13549 -0.00005 0.00000 -0.00085 -0.00085 3.13463 D40 -0.00061 -0.00001 0.00000 -0.00013 -0.00013 -0.00074 D41 0.00371 0.00005 0.00000 0.00050 0.00050 0.00421 D42 -3.13341 0.00004 0.00000 0.00063 0.00063 -3.13277 D43 3.13982 0.00001 0.00000 -0.00022 -0.00022 3.13960 D44 0.00270 -0.00000 0.00000 -0.00009 -0.00009 0.00261 D45 0.00178 0.00003 0.00000 -0.00019 -0.00019 0.00159 D46 -3.12361 -0.00000 0.00000 0.00033 0.00033 -3.12328 D47 3.13891 0.00004 0.00000 -0.00032 -0.00032 3.13859 D48 0.01352 0.00001 0.00000 0.00020 0.00020 0.01371 Item Value Threshold Converged? Maximum Force 0.003117 0.000450 NO RMS Force 0.000869 0.000300 NO Maximum Displacement 0.136118 0.001800 NO RMS Displacement 0.028297 0.001200 NO Predicted change in Energy=-5.691824D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.210452 0.436194 -0.251285 2 6 0 0.592094 1.296112 0.917743 3 6 0 1.870480 0.925855 1.686841 4 6 0 2.125264 -0.581123 1.804543 5 1 0 3.009535 -0.755043 2.421691 6 1 0 1.287436 -1.103934 2.273891 7 1 0 2.296228 -1.037750 0.830356 8 6 0 -1.021255 -0.217841 -0.250111 9 6 0 -1.387072 -1.050449 -1.304083 10 6 0 -0.525371 -1.231970 -2.378357 11 6 0 0.703677 -0.575279 -2.394671 12 6 0 1.066922 0.251446 -1.341267 13 1 0 2.017245 0.772007 -1.369519 14 1 0 1.376995 -0.706121 -3.233534 15 1 0 -0.809316 -1.875964 -3.202052 16 1 0 -2.347525 -1.551617 -1.285347 17 1 0 -1.701680 -0.074896 0.582224 18 1 0 2.730279 1.377916 1.185413 19 1 0 1.816917 1.390768 2.673255 20 35 0 0.695308 3.242164 0.384196 21 1 0 -0.247055 1.310554 1.609902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500579 0.000000 3 C 2.598422 1.537163 0.000000 4 C 2.987954 2.580897 1.532890 0.000000 5 H 4.049533 3.509005 2.159368 1.092271 0.000000 6 H 3.147761 2.843036 2.191942 1.093423 1.763291 7 H 2.773612 2.891128 2.184164 1.089393 1.766657 8 C 1.394584 2.501766 3.663598 3.775468 4.865632 9 C 2.422926 3.789453 4.843867 4.713844 5.770512 10 C 2.801543 4.301651 5.188656 4.994609 5.980258 11 C 2.420837 3.806132 4.502618 4.433321 5.342906 12 C 1.398475 2.533755 3.204679 3.421896 4.352771 13 H 2.151214 2.745416 3.063747 3.452144 4.205924 14 H 3.399929 4.675266 5.207395 5.094875 5.886353 15 H 3.884974 5.385046 6.239613 5.945953 6.889599 16 H 3.400576 4.648067 5.723926 5.522238 6.563136 17 H 2.147603 2.693258 3.870660 4.049176 5.103115 18 H 3.049667 2.156425 1.093180 2.141774 2.481105 19 H 3.470574 2.142656 1.091800 2.176716 2.467818 20 Br 2.917600 2.020507 2.905719 4.322000 5.048238 21 H 2.106617 1.087871 2.153571 3.040432 3.940948 6 7 8 9 10 6 H 0.000000 7 H 1.762338 0.000000 8 C 3.533525 3.584041 0.000000 9 C 4.467409 4.257075 1.392090 0.000000 10 C 4.994604 4.277263 2.409106 1.389080 0.000000 11 C 4.734524 3.626416 2.775300 2.405494 1.393582 12 C 3.867175 2.808765 2.402360 2.778200 2.410701 13 H 4.162476 2.862255 3.386053 3.861995 3.390955 14 H 5.522499 4.179733 3.858864 3.388423 2.151010 15 H 5.914249 5.158228 3.392380 2.148852 1.083432 16 H 5.107008 5.128811 2.147013 1.083508 2.148741 17 H 3.585452 4.119700 1.084524 2.146819 3.389331 18 H 3.070204 2.479901 4.322172 5.389538 5.487369 19 H 2.581352 3.086052 4.380515 5.660769 6.154986 20 Br 4.775995 4.591260 3.914150 5.060940 5.398114 21 H 2.936885 3.548312 2.528839 3.919857 4.737943 11 12 13 14 15 11 C 0.000000 12 C 1.387473 0.000000 13 H 2.142797 1.083926 0.000000 14 H 1.083590 2.143305 2.463602 0.000000 15 H 2.152392 3.392442 4.284784 2.479814 0.000000 16 H 3.390231 3.861685 4.945456 4.287464 2.478920 17 H 3.859797 3.386956 4.284501 4.943348 4.284962 18 H 4.554019 3.227971 2.720886 5.069682 6.508941 19 H 5.548741 4.239921 4.094755 6.283362 7.217193 20 Br 4.721763 3.472710 3.305255 5.398298 6.428087 21 H 4.527346 3.399653 3.780746 5.492121 5.798701 16 17 18 19 20 16 H 0.000000 17 H 2.466909 0.000000 18 H 6.361675 4.702846 0.000000 19 H 6.455287 4.347541 1.745872 0.000000 20 Br 5.918323 4.097274 2.873757 3.150471 0.000000 21 H 4.581099 2.256442 3.008196 2.323174 2.474170 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3996434 0.5908263 0.4939232 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 742.8299186974 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.21D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.002974 -0.007984 -0.027509 Rot= 0.999973 0.005343 0.000599 0.005106 Ang= 0.85 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83323677 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003152255 0.003301313 -0.003409883 2 6 -0.005773407 -0.004942366 0.007016139 3 6 0.005539354 0.001711932 -0.008135319 4 6 -0.002881285 -0.000098706 0.004615821 5 1 -0.000005774 -0.000022360 -0.000019359 6 1 0.000013135 0.000006109 -0.000001816 7 1 0.000009104 -0.000009339 -0.000072589 8 6 0.000008834 -0.000028155 0.000001871 9 6 -0.000006338 0.000005255 0.000009190 10 6 -0.000004185 -0.000004264 0.000001980 11 6 -0.000020111 -0.000014556 -0.000002835 12 6 0.000008841 -0.000000176 -0.000014756 13 1 -0.000029381 -0.000002848 -0.000024545 14 1 0.000003836 0.000000038 0.000003790 15 1 0.000007827 0.000001978 -0.000003831 16 1 -0.000004208 0.000004579 -0.000002275 17 1 -0.000003982 -0.000005986 0.000000605 18 1 -0.000047096 0.000143146 0.000134746 19 1 -0.000041161 -0.000213887 0.000023847 20 35 0.000005944 -0.000024034 -0.000141889 21 1 0.000067799 0.000192328 0.000021109 ------------------------------------------------------------------- Cartesian Forces: Max 0.008135319 RMS 0.002066459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004931698 RMS 0.000816196 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 55 out of 61 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= -5.73D-04 DEPred=-5.69D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 1.4283D+00 6.6460D-01 Trust test= 1.01D+00 RLast= 2.22D-01 DXMaxT set to 8.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00258 0.00287 0.01435 0.01675 0.01888 Eigenvalues --- 0.02059 0.02178 0.02237 0.02309 0.02582 Eigenvalues --- 0.02725 0.02859 0.03517 0.04123 0.05191 Eigenvalues --- 0.05238 0.05485 0.07451 0.10032 0.10844 Eigenvalues --- 0.11796 0.12341 0.12610 0.13170 0.14418 Eigenvalues --- 0.14550 0.15701 0.15807 0.16049 0.17044 Eigenvalues --- 0.19813 0.21035 0.21733 0.22070 0.22759 Eigenvalues --- 0.23768 0.27564 0.29590 0.31500 0.33180 Eigenvalues --- 0.33698 0.34092 0.34558 0.34898 0.35157 Eigenvalues --- 0.35357 0.35440 0.35573 0.35582 0.35659 Eigenvalues --- 0.35940 0.42344 0.42467 0.44822 0.47235 Eigenvalues --- 0.485191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.40443634D-06 EMin= 2.58048014D-03 Quartic linear search produced a step of 0.06395. Iteration 1 RMS(Cart)= 0.00478840 RMS(Int)= 0.00001045 Iteration 2 RMS(Cart)= 0.00001078 RMS(Int)= 0.00000754 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000754 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83568 0.00002 0.00005 0.00009 0.00014 2.83582 R2 2.63538 0.00002 -0.00002 0.00011 0.00010 2.63548 R3 2.64273 0.00002 0.00000 -0.00001 -0.00001 2.64273 R4 2.90482 0.00005 0.00042 0.00013 0.00055 2.90537 R5 3.81820 0.00001 -0.00028 0.00126 0.00098 3.81918 R6 2.05578 -0.00004 -0.00000 -0.00033 -0.00033 2.05545 R7 2.89674 -0.00001 -0.00004 0.00013 0.00009 2.89683 R8 2.06581 -0.00004 -0.00001 -0.00038 -0.00039 2.06543 R9 2.06320 -0.00007 -0.00000 -0.00006 -0.00007 2.06313 R10 2.06409 -0.00001 0.00001 -0.00005 -0.00004 2.06405 R11 2.06627 -0.00001 -0.00003 -0.00008 -0.00012 2.06616 R12 2.05865 0.00007 -0.00007 0.00032 0.00025 2.05890 R13 2.63067 -0.00000 0.00002 0.00002 0.00003 2.63070 R14 2.04945 0.00000 -0.00000 0.00001 0.00000 2.04946 R15 2.62498 -0.00001 -0.00001 -0.00003 -0.00005 2.62493 R16 2.04753 0.00000 -0.00000 0.00001 0.00000 2.04754 R17 2.63349 -0.00001 0.00001 -0.00002 -0.00002 2.63347 R18 2.04739 -0.00000 -0.00000 -0.00000 -0.00000 2.04739 R19 2.62194 0.00001 -0.00001 0.00002 0.00001 2.62196 R20 2.04769 -0.00000 -0.00000 0.00000 -0.00000 2.04769 R21 2.04832 -0.00003 0.00001 -0.00010 -0.00009 2.04823 A1 2.08601 -0.00006 -0.00005 -0.00038 -0.00043 2.08558 A2 2.12603 0.00009 0.00006 0.00051 0.00057 2.12660 A3 2.07100 -0.00003 -0.00000 -0.00015 -0.00015 2.07085 A4 2.05248 -0.00021 0.00045 -0.00188 -0.00144 2.05103 A5 1.93822 -0.00185 -0.00210 -0.00009 -0.00218 1.93604 A6 1.88294 0.00195 0.00190 0.00084 0.00274 1.88568 A7 1.89825 0.00004 -0.00002 0.00028 0.00025 1.89850 A8 1.90326 0.00021 -0.00007 0.00143 0.00133 1.90459 A9 1.76668 -0.00006 -0.00016 -0.00030 -0.00045 1.76623 A10 1.99703 -0.00021 0.00078 -0.00220 -0.00144 1.99559 A11 1.90181 0.00001 -0.00029 0.00160 0.00128 1.90309 A12 1.88459 0.00020 0.00001 -0.00015 -0.00016 1.88444 A13 1.88707 0.00203 0.00202 0.00104 0.00306 1.89013 A14 1.93628 -0.00193 -0.00238 -0.00048 -0.00285 1.93343 A15 1.85137 -0.00007 -0.00016 0.00042 0.00028 1.85165 A16 1.91185 0.00004 -0.00015 0.00061 0.00046 1.91231 A17 1.95590 0.00000 0.00019 -0.00072 -0.00053 1.95538 A18 1.94926 -0.00004 -0.00000 0.00011 0.00011 1.94937 A19 1.87723 -0.00001 0.00001 0.00009 0.00010 1.87734 A20 1.88754 -0.00000 -0.00000 -0.00017 -0.00017 1.88736 A21 1.87936 0.00001 -0.00005 0.00008 0.00003 1.87939 A22 2.10825 0.00002 -0.00001 0.00018 0.00017 2.10842 A23 2.08628 -0.00000 0.00002 0.00001 0.00003 2.08631 A24 2.08866 -0.00002 -0.00001 -0.00019 -0.00020 2.08846 A25 2.09517 -0.00000 0.00001 -0.00006 -0.00005 2.09512 A26 2.09035 0.00000 -0.00001 0.00003 0.00002 2.09037 A27 2.09765 0.00000 -0.00000 0.00003 0.00003 2.09768 A28 2.08814 -0.00001 0.00000 -0.00010 -0.00010 2.08804 A29 2.09794 0.00001 -0.00001 0.00014 0.00013 2.09807 A30 2.09709 -0.00001 0.00001 -0.00004 -0.00003 2.09706 A31 2.09761 0.00001 -0.00002 0.00019 0.00017 2.09778 A32 2.09460 -0.00000 0.00000 0.00002 0.00003 2.09463 A33 2.09096 -0.00001 0.00001 -0.00021 -0.00020 2.09077 A34 2.10613 0.00000 0.00002 -0.00005 -0.00003 2.10609 A35 2.08727 0.00002 -0.00005 0.00019 0.00013 2.08740 A36 2.08967 -0.00002 0.00004 -0.00015 -0.00011 2.08956 D1 2.10534 0.00118 -0.00088 -0.00429 -0.00517 2.10017 D2 -1.97588 -0.00065 -0.00250 -0.00558 -0.00807 -1.98395 D3 -0.05461 -0.00059 -0.00265 -0.00554 -0.00821 -0.06282 D4 -1.01804 0.00119 -0.00094 -0.00303 -0.00397 -1.02202 D5 1.18392 -0.00065 -0.00256 -0.00433 -0.00687 1.17705 D6 3.10519 -0.00059 -0.00271 -0.00428 -0.00701 3.09818 D7 -3.11131 0.00000 0.00001 0.00101 0.00102 -3.11029 D8 0.03085 0.00000 0.00002 0.00102 0.00104 0.03189 D9 0.01264 -0.00000 0.00007 -0.00020 -0.00013 0.01252 D10 -3.12838 -0.00000 0.00009 -0.00019 -0.00010 -3.12849 D11 3.11361 -0.00001 0.00002 -0.00124 -0.00122 3.11239 D12 -0.04468 -0.00001 -0.00001 -0.00172 -0.00173 -0.04641 D13 -0.00992 -0.00000 -0.00004 0.00001 -0.00003 -0.00996 D14 3.11498 -0.00001 -0.00007 -0.00047 -0.00054 3.11443 D15 -0.62832 -0.00493 0.00000 0.00000 0.00000 -0.62832 D16 1.48611 -0.00246 0.00288 0.00104 0.00392 1.49002 D17 -2.79354 -0.00243 0.00255 0.00228 0.00483 -2.78872 D18 -2.84969 -0.00221 0.00259 0.00142 0.00401 -2.84569 D19 -0.73527 0.00026 0.00547 0.00245 0.00792 -0.72735 D20 1.26827 0.00029 0.00514 0.00369 0.00883 1.27710 D21 1.52136 -0.00227 0.00282 0.00094 0.00376 1.52512 D22 -2.64740 0.00021 0.00570 0.00197 0.00767 -2.63972 D23 -0.64386 0.00024 0.00537 0.00321 0.00858 -0.63527 D24 -3.07258 0.00091 0.00131 -0.00047 0.00085 -3.07174 D25 -0.99054 0.00092 0.00134 -0.00040 0.00095 -0.98959 D26 1.11989 0.00091 0.00141 -0.00073 0.00069 1.12058 D27 1.08807 -0.00045 -0.00024 -0.00183 -0.00209 1.08598 D28 -3.11307 -0.00043 -0.00021 -0.00176 -0.00198 -3.11505 D29 -1.00264 -0.00044 -0.00014 -0.00209 -0.00224 -1.00488 D30 -0.93521 -0.00049 0.00003 -0.00268 -0.00264 -0.93785 D31 1.14683 -0.00048 0.00006 -0.00261 -0.00254 1.14430 D32 -3.02592 -0.00049 0.00013 -0.00294 -0.00280 -3.02872 D33 -0.00703 0.00000 -0.00005 0.00031 0.00026 -0.00677 D34 3.13997 0.00000 0.00000 0.00029 0.00029 3.14026 D35 3.13399 0.00000 -0.00007 0.00030 0.00024 3.13423 D36 -0.00219 0.00000 -0.00001 0.00027 0.00026 -0.00193 D37 -0.00152 -0.00000 0.00000 -0.00023 -0.00023 -0.00175 D38 -3.13690 -0.00000 0.00005 -0.00012 -0.00007 -3.13698 D39 3.13463 -0.00000 -0.00005 -0.00020 -0.00025 3.13438 D40 -0.00074 -0.00000 -0.00001 -0.00009 -0.00010 -0.00084 D41 0.00421 0.00000 0.00003 0.00003 0.00006 0.00428 D42 -3.13277 0.00000 0.00004 0.00013 0.00017 -3.13260 D43 3.13960 -0.00000 -0.00001 -0.00007 -0.00009 3.13951 D44 0.00261 -0.00000 -0.00001 0.00002 0.00002 0.00262 D45 0.00159 0.00000 -0.00001 0.00008 0.00007 0.00166 D46 -3.12328 0.00001 0.00002 0.00055 0.00057 -3.12271 D47 3.13859 0.00000 -0.00002 -0.00001 -0.00004 3.13855 D48 0.01371 0.00001 0.00001 0.00046 0.00047 0.01419 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.013977 0.001800 NO RMS Displacement 0.004792 0.001200 NO Predicted change in Energy=-4.225094D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211369 0.438033 -0.251459 2 6 0 0.592693 1.298160 0.917614 3 6 0 1.870588 0.925311 1.686855 4 6 0 2.120856 -0.582595 1.802937 5 1 0 3.003981 -0.760359 2.420593 6 1 0 1.280798 -1.103005 2.270823 7 1 0 2.291239 -1.038715 0.828263 8 6 0 -1.018447 -0.219646 -0.247839 9 6 0 -1.383998 -1.053599 -1.300860 10 6 0 -0.523777 -1.233143 -2.376619 11 6 0 0.703314 -0.572887 -2.395378 12 6 0 1.066248 0.255327 -1.343027 13 1 0 2.014778 0.778912 -1.373688 14 1 0 1.375479 -0.701980 -3.235435 15 1 0 -0.807327 -1.878189 -3.199625 16 1 0 -2.343083 -1.557312 -1.280204 17 1 0 -1.697757 -0.078535 0.585722 18 1 0 2.731513 1.378691 1.189006 19 1 0 1.815329 1.385941 2.675143 20 35 0 0.702347 3.242667 0.377798 21 1 0 -0.246584 1.317951 1.609210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500652 0.000000 3 C 2.597597 1.537454 0.000000 4 C 2.984688 2.579984 1.532935 0.000000 5 H 4.046565 3.508668 2.159730 1.092249 0.000000 6 H 3.143308 2.840819 2.191560 1.093362 1.763291 7 H 2.769917 2.890333 2.184382 1.089525 1.766635 8 C 1.394634 2.501557 3.660668 3.767311 4.857244 9 C 2.423099 3.789420 4.840956 4.705253 5.761038 10 C 2.801709 4.301857 5.186881 4.988585 5.973428 11 C 2.420817 3.806437 4.502416 4.431181 5.340579 12 C 1.398470 2.534216 3.205624 3.422192 4.353304 13 H 2.151251 2.746272 3.067433 3.457731 4.212416 14 H 3.399837 4.675588 5.207893 5.094608 5.886092 15 H 3.885140 5.385249 6.237670 5.939566 6.882039 16 H 3.400727 4.647893 5.720304 5.512040 6.551497 17 H 2.147668 2.692880 3.866948 4.039491 5.092933 18 H 3.051376 2.157472 1.092976 2.143934 2.483260 19 H 3.469325 2.142767 1.091763 2.174678 2.466636 20 Br 2.915990 2.021023 2.906641 4.321553 5.049233 21 H 2.108570 1.087696 2.154673 3.042101 3.942574 6 7 8 9 10 6 H 0.000000 7 H 1.762414 0.000000 8 C 3.522855 3.575316 0.000000 9 C 4.456512 4.247441 1.392106 0.000000 10 C 4.987198 4.270057 2.409062 1.389055 0.000000 11 C 4.731589 3.623584 2.775097 2.405395 1.393572 12 C 3.866653 2.808851 2.402289 2.778268 2.410817 13 H 4.166869 2.868586 3.386017 3.862005 3.390944 14 H 5.521654 4.179192 3.858660 3.388352 2.151017 15 H 5.906520 5.150699 3.392400 2.148909 1.083431 16 H 5.093986 5.117764 2.147042 1.083511 2.148740 17 H 3.572239 4.110092 1.084527 2.146716 3.389220 18 H 3.071435 2.483511 4.322198 5.390074 5.489287 19 H 2.577606 3.084868 4.376302 5.656469 6.152342 20 Br 4.775250 4.588870 3.916653 5.062473 5.396580 21 H 2.937968 3.550253 2.531522 3.922558 4.740437 11 12 13 14 15 11 C 0.000000 12 C 1.387481 0.000000 13 H 2.142697 1.083878 0.000000 14 H 1.083590 2.143192 2.463300 0.000000 15 H 2.152362 3.392511 4.284683 2.479796 0.000000 16 H 3.390168 3.861754 4.945466 4.287449 2.479049 17 H 3.859596 3.386925 4.284556 4.943147 4.284913 18 H 4.557417 3.232064 2.727791 5.073825 6.510816 19 H 5.548312 4.240884 4.098938 6.283933 7.214275 20 Br 4.716880 3.466679 3.295492 5.391549 6.426526 21 H 4.529271 3.401235 3.781799 5.493796 5.801261 16 17 18 19 20 16 H 0.000000 17 H 2.466761 0.000000 18 H 6.361496 4.701689 0.000000 19 H 6.449798 4.341905 1.745866 0.000000 20 Br 5.921437 4.102939 2.872278 3.156573 0.000000 21 H 4.583793 2.259114 3.008209 2.322137 2.474142 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4005990 0.5911232 0.4942513 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 742.9485275937 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.21D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.002139 0.002048 -0.001550 Rot= 1.000000 0.000617 0.000094 0.000672 Ang= 0.11 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83324094 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002845052 0.003111508 -0.003231253 2 6 -0.005236533 -0.004552684 0.006454483 3 6 0.005034386 0.001536579 -0.007573848 4 6 -0.002629964 -0.000097938 0.004314818 5 1 0.000002568 0.000000016 0.000006094 6 1 -0.000000435 -0.000000320 0.000004578 7 1 0.000000240 0.000000118 0.000006325 8 6 0.000000461 -0.000001206 0.000001736 9 6 0.000002104 0.000002054 -0.000001009 10 6 -0.000004747 -0.000002515 -0.000000983 11 6 -0.000001333 0.000004419 0.000003331 12 6 -0.000004352 0.000012136 0.000001872 13 1 0.000002410 -0.000003306 0.000000191 14 1 -0.000000704 -0.000002558 -0.000000806 15 1 0.000000613 0.000001644 -0.000000542 16 1 -0.000001747 0.000002538 0.000002256 17 1 0.000002126 0.000001640 0.000004257 18 1 0.000001250 -0.000009607 0.000006567 19 1 -0.000009591 0.000006190 0.000001607 20 35 0.000002873 -0.000000779 0.000004913 21 1 -0.000004678 -0.000007929 -0.000004586 ------------------------------------------------------------------- Cartesian Forces: Max 0.007573848 RMS 0.001905045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004677491 RMS 0.000772038 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 55 out of 61 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= -4.17D-06 DEPred=-4.23D-06 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 1.4283D+00 7.9292D-02 Trust test= 9.87D-01 RLast= 2.64D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00258 0.00285 0.01432 0.01672 0.01888 Eigenvalues --- 0.02059 0.02178 0.02237 0.02310 0.02582 Eigenvalues --- 0.02725 0.02859 0.03510 0.04125 0.05209 Eigenvalues --- 0.05242 0.05484 0.07449 0.10034 0.10897 Eigenvalues --- 0.11792 0.12359 0.12610 0.13168 0.14435 Eigenvalues --- 0.14596 0.15701 0.15806 0.16057 0.17047 Eigenvalues --- 0.19822 0.21028 0.21733 0.22074 0.22757 Eigenvalues --- 0.23891 0.27617 0.29613 0.31497 0.33206 Eigenvalues --- 0.33698 0.34088 0.34571 0.34909 0.35166 Eigenvalues --- 0.35371 0.35444 0.35574 0.35582 0.35659 Eigenvalues --- 0.35946 0.42347 0.42469 0.44822 0.47236 Eigenvalues --- 0.485191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.81758432D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00687 -0.00687 Iteration 1 RMS(Cart)= 0.00023984 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83582 -0.00000 0.00000 -0.00000 -0.00000 2.83582 R2 2.63548 -0.00000 0.00000 -0.00001 -0.00001 2.63546 R3 2.64273 -0.00001 -0.00000 -0.00001 -0.00001 2.64271 R4 2.90537 0.00002 0.00000 0.00009 0.00009 2.90546 R5 3.81918 -0.00000 0.00001 -0.00009 -0.00008 3.81910 R6 2.05545 0.00000 -0.00000 0.00001 0.00001 2.05546 R7 2.89683 -0.00001 0.00000 -0.00004 -0.00004 2.89678 R8 2.06543 -0.00001 -0.00000 -0.00001 -0.00002 2.06541 R9 2.06313 0.00001 -0.00000 0.00002 0.00002 2.06315 R10 2.06405 0.00001 -0.00000 0.00002 0.00002 2.06407 R11 2.06616 0.00000 -0.00000 0.00001 0.00001 2.06617 R12 2.05890 -0.00001 0.00000 -0.00002 -0.00002 2.05889 R13 2.63070 -0.00000 0.00000 -0.00000 -0.00000 2.63070 R14 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R15 2.62493 0.00000 -0.00000 -0.00000 -0.00000 2.62493 R16 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R17 2.63347 0.00000 -0.00000 0.00001 0.00001 2.63348 R18 2.04739 -0.00000 -0.00000 -0.00000 -0.00000 2.04739 R19 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R20 2.04769 0.00000 -0.00000 0.00000 0.00000 2.04769 R21 2.04823 0.00000 -0.00000 0.00000 0.00000 2.04823 A1 2.08558 -0.00001 -0.00000 -0.00002 -0.00002 2.08556 A2 2.12660 0.00000 0.00000 -0.00001 -0.00001 2.12659 A3 2.07085 0.00001 -0.00000 0.00003 0.00003 2.07087 A4 2.05103 0.00005 -0.00001 0.00003 0.00002 2.05106 A5 1.93604 -0.00170 -0.00002 0.00011 0.00010 1.93613 A6 1.88568 0.00170 0.00002 -0.00014 -0.00012 1.88555 A7 1.89850 -0.00016 0.00000 -0.00003 -0.00003 1.89847 A8 1.90459 0.00017 0.00001 -0.00004 -0.00003 1.90456 A9 1.76623 -0.00002 -0.00000 0.00006 0.00006 1.76629 A10 1.99559 0.00007 -0.00001 0.00013 0.00012 1.99572 A11 1.90309 -0.00006 0.00001 0.00004 0.00005 1.90314 A12 1.88444 0.00004 -0.00000 -0.00017 -0.00017 1.88427 A13 1.89013 0.00179 0.00002 -0.00006 -0.00004 1.89009 A14 1.93343 -0.00183 -0.00002 0.00003 0.00001 1.93345 A15 1.85165 -0.00001 0.00000 0.00001 0.00001 1.85167 A16 1.91231 -0.00000 0.00000 -0.00006 -0.00005 1.91226 A17 1.95538 -0.00000 -0.00000 0.00000 0.00000 1.95538 A18 1.94937 0.00001 0.00000 0.00006 0.00006 1.94943 A19 1.87734 -0.00000 0.00000 -0.00005 -0.00004 1.87729 A20 1.88736 0.00000 -0.00000 0.00002 0.00002 1.88738 A21 1.87939 0.00000 0.00000 0.00002 0.00002 1.87940 A22 2.10842 -0.00000 0.00000 -0.00001 -0.00001 2.10841 A23 2.08631 -0.00000 0.00000 -0.00002 -0.00002 2.08628 A24 2.08846 0.00000 -0.00000 0.00003 0.00003 2.08849 A25 2.09512 -0.00000 -0.00000 -0.00000 -0.00000 2.09512 A26 2.09037 -0.00000 0.00000 -0.00001 -0.00001 2.09036 A27 2.09768 0.00000 0.00000 0.00001 0.00002 2.09770 A28 2.08804 -0.00000 -0.00000 0.00000 -0.00000 2.08804 A29 2.09807 0.00000 0.00000 0.00002 0.00002 2.09809 A30 2.09706 -0.00000 -0.00000 -0.00002 -0.00002 2.09704 A31 2.09778 0.00000 0.00000 0.00001 0.00001 2.09779 A32 2.09463 -0.00000 0.00000 -0.00003 -0.00003 2.09460 A33 2.09077 0.00000 -0.00000 0.00002 0.00002 2.09078 A34 2.10609 -0.00000 -0.00000 -0.00002 -0.00002 2.10607 A35 2.08740 0.00000 0.00000 0.00001 0.00001 2.08742 A36 2.08956 0.00000 -0.00000 0.00001 0.00001 2.08957 D1 2.10017 0.00115 -0.00004 -0.00027 -0.00031 2.09986 D2 -1.98395 -0.00060 -0.00006 -0.00019 -0.00024 -1.98419 D3 -0.06282 -0.00055 -0.00006 -0.00013 -0.00019 -0.06301 D4 -1.02202 0.00115 -0.00003 -0.00033 -0.00036 -1.02238 D5 1.17705 -0.00060 -0.00005 -0.00024 -0.00029 1.17676 D6 3.09818 -0.00055 -0.00005 -0.00019 -0.00024 3.09794 D7 -3.11029 -0.00000 0.00001 -0.00008 -0.00007 -3.11037 D8 0.03189 -0.00000 0.00001 -0.00007 -0.00007 0.03183 D9 0.01252 -0.00000 -0.00000 -0.00003 -0.00003 0.01249 D10 -3.12849 -0.00000 -0.00000 -0.00002 -0.00002 -3.12850 D11 3.11239 0.00000 -0.00001 0.00005 0.00004 3.11243 D12 -0.04641 0.00000 -0.00001 0.00016 0.00015 -0.04626 D13 -0.00996 -0.00000 -0.00000 -0.00001 -0.00001 -0.00996 D14 3.11443 0.00000 -0.00000 0.00010 0.00010 3.11453 D15 -0.62832 -0.00468 0.00000 0.00000 -0.00000 -0.62832 D16 1.49002 -0.00236 0.00003 0.00004 0.00007 1.49009 D17 -2.78872 -0.00238 0.00003 -0.00001 0.00002 -2.78869 D18 -2.84569 -0.00221 0.00003 -0.00016 -0.00013 -2.84582 D19 -0.72735 0.00011 0.00005 -0.00011 -0.00006 -0.72741 D20 1.27710 0.00009 0.00006 -0.00017 -0.00011 1.27699 D21 1.52512 -0.00219 0.00003 -0.00020 -0.00017 1.52495 D22 -2.63972 0.00012 0.00005 -0.00015 -0.00010 -2.63982 D23 -0.63527 0.00010 0.00006 -0.00020 -0.00014 -0.63542 D24 -3.07174 0.00087 0.00001 0.00015 0.00016 -3.07158 D25 -0.98959 0.00086 0.00001 0.00006 0.00007 -0.98952 D26 1.12058 0.00087 0.00000 0.00013 0.00013 1.12072 D27 1.08598 -0.00042 -0.00001 0.00005 0.00004 1.08602 D28 -3.11505 -0.00043 -0.00001 -0.00004 -0.00005 -3.11511 D29 -1.00488 -0.00042 -0.00002 0.00003 0.00001 -1.00487 D30 -0.93785 -0.00044 -0.00002 0.00006 0.00004 -0.93781 D31 1.14430 -0.00044 -0.00002 -0.00004 -0.00005 1.14424 D32 -3.02872 -0.00044 -0.00002 0.00003 0.00001 -3.02871 D33 -0.00677 0.00000 0.00000 0.00003 0.00003 -0.00674 D34 3.14026 0.00000 0.00000 0.00004 0.00004 3.14030 D35 3.13423 0.00000 0.00000 0.00002 0.00002 3.13425 D36 -0.00193 0.00000 0.00000 0.00003 0.00003 -0.00190 D37 -0.00175 -0.00000 -0.00000 0.00000 0.00000 -0.00175 D38 -3.13698 -0.00000 -0.00000 -0.00001 -0.00001 -3.13698 D39 3.13438 -0.00000 -0.00000 -0.00000 -0.00001 3.13437 D40 -0.00084 -0.00000 -0.00000 -0.00001 -0.00002 -0.00086 D41 0.00428 -0.00000 0.00000 -0.00004 -0.00004 0.00424 D42 -3.13260 -0.00000 0.00000 -0.00007 -0.00007 -3.13267 D43 3.13951 -0.00000 -0.00000 -0.00003 -0.00003 3.13948 D44 0.00262 -0.00000 0.00000 -0.00006 -0.00006 0.00256 D45 0.00166 0.00000 0.00000 0.00004 0.00004 0.00170 D46 -3.12271 -0.00000 0.00000 -0.00007 -0.00007 -3.12278 D47 3.13855 0.00000 -0.00000 0.00007 0.00007 3.13862 D48 0.01419 -0.00000 0.00000 -0.00004 -0.00003 0.01415 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000934 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-3.373315D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5007 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3946 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3985 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5375 -DE/DX = 0.0 ! ! R5 R(2,20) 2.021 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0877 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5329 -DE/DX = 0.0 ! ! R8 R(3,18) 1.093 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0918 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0922 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0934 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0895 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3921 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3891 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3936 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3875 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0839 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.4949 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.8452 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.6507 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.5155 -DE/DX = 0.0 ! ! A5 A(1,2,20) 110.9266 -DE/DX = -0.0017 ! ! A6 A(1,2,21) 108.0413 -DE/DX = 0.0017 ! ! A7 A(3,2,20) 108.7762 -DE/DX = -0.0002 ! ! A8 A(3,2,21) 109.1248 -DE/DX = 0.0002 ! ! A9 A(20,2,21) 101.1974 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.3392 -DE/DX = 0.0001 ! ! A11 A(2,3,18) 109.0389 -DE/DX = -0.0001 ! ! A12 A(2,3,19) 107.9704 -DE/DX = 0.0 ! ! A13 A(4,3,18) 108.2964 -DE/DX = 0.0018 ! ! A14 A(4,3,19) 110.7776 -DE/DX = -0.0018 ! ! A15 A(18,3,19) 106.092 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.5675 -DE/DX = 0.0 ! ! A17 A(3,4,6) 112.0347 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.6906 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.5636 -DE/DX = 0.0 ! ! A20 A(5,4,7) 108.1379 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.6808 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.8035 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.5365 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.66 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.0417 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7694 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.1882 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.636 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2105 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1525 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.1942 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0132 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.7921 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6703 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.5993 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.7232 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 120.3309 -DE/DX = 0.0011 ! ! D2 D(8,1,2,20) -113.6717 -DE/DX = -0.0006 ! ! D3 D(8,1,2,21) -3.5993 -DE/DX = -0.0006 ! ! D4 D(12,1,2,3) -58.5572 -DE/DX = 0.0011 ! ! D5 D(12,1,2,20) 67.4402 -DE/DX = -0.0006 ! ! D6 D(12,1,2,21) 177.5125 -DE/DX = -0.0006 ! ! D7 D(2,1,8,9) -178.2067 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.8272 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.7171 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.249 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 178.3268 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -2.6589 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.5704 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 178.4439 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -36.0001 -DE/DX = -0.0047 ! ! D16 D(1,2,3,18) 85.372 -DE/DX = -0.0024 ! ! D17 D(1,2,3,19) -159.7817 -DE/DX = -0.0024 ! ! D18 D(20,2,3,4) -163.0459 -DE/DX = -0.0022 ! ! D19 D(20,2,3,18) -41.6739 -DE/DX = 0.0001 ! ! D20 D(20,2,3,19) 73.1725 -DE/DX = 0.0001 ! ! D21 D(21,2,3,4) 87.3831 -DE/DX = -0.0022 ! ! D22 D(21,2,3,18) -151.2449 -DE/DX = 0.0001 ! ! D23 D(21,2,3,19) -36.3985 -DE/DX = 0.0001 ! ! D24 D(2,3,4,5) -175.9975 -DE/DX = 0.0009 ! ! D25 D(2,3,4,6) -56.6993 -DE/DX = 0.0009 ! ! D26 D(2,3,4,7) 64.2046 -DE/DX = 0.0009 ! ! D27 D(18,3,4,5) 62.2223 -DE/DX = -0.0004 ! ! D28 D(18,3,4,6) -178.4794 -DE/DX = -0.0004 ! ! D29 D(18,3,4,7) -57.5755 -DE/DX = -0.0004 ! ! D30 D(19,3,4,5) -53.7349 -DE/DX = -0.0004 ! ! D31 D(19,3,4,6) 65.5633 -DE/DX = -0.0004 ! ! D32 D(19,3,4,7) -173.5328 -DE/DX = -0.0004 ! ! D33 D(1,8,9,10) -0.3881 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.9235 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.5779 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.1104 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.1003 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.7355 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.5868 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) -0.0484 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.2452 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.485 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.8806 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.1504 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) 0.095 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.9181 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.8258 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.8128 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01618523 RMS(Int)= 0.00824311 Iteration 2 RMS(Cart)= 0.00020654 RMS(Int)= 0.00824217 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00824217 Iteration 1 RMS(Cart)= 0.01050806 RMS(Int)= 0.00536205 Iteration 2 RMS(Cart)= 0.00683096 RMS(Int)= 0.00593910 Iteration 3 RMS(Cart)= 0.00444199 RMS(Int)= 0.00682188 Iteration 4 RMS(Cart)= 0.00288926 RMS(Int)= 0.00753949 Iteration 5 RMS(Cart)= 0.00187966 RMS(Int)= 0.00805053 Iteration 6 RMS(Cart)= 0.00122302 RMS(Int)= 0.00839821 Iteration 7 RMS(Cart)= 0.00079584 RMS(Int)= 0.00863006 Iteration 8 RMS(Cart)= 0.00051790 RMS(Int)= 0.00878312 Iteration 9 RMS(Cart)= 0.00033704 RMS(Int)= 0.00888361 Iteration 10 RMS(Cart)= 0.00021935 RMS(Int)= 0.00894936 Iteration 11 RMS(Cart)= 0.00014275 RMS(Int)= 0.00899230 Iteration 12 RMS(Cart)= 0.00009291 RMS(Int)= 0.00902031 Iteration 13 RMS(Cart)= 0.00006047 RMS(Int)= 0.00903856 Iteration 14 RMS(Cart)= 0.00003935 RMS(Int)= 0.00905045 Iteration 15 RMS(Cart)= 0.00002561 RMS(Int)= 0.00905820 Iteration 16 RMS(Cart)= 0.00001667 RMS(Int)= 0.00906324 Iteration 17 RMS(Cart)= 0.00001085 RMS(Int)= 0.00906652 Iteration 18 RMS(Cart)= 0.00000706 RMS(Int)= 0.00906866 Iteration 19 RMS(Cart)= 0.00000460 RMS(Int)= 0.00907005 Iteration 20 RMS(Cart)= 0.00000299 RMS(Int)= 0.00907095 Iteration 21 RMS(Cart)= 0.00000195 RMS(Int)= 0.00907154 Iteration 22 RMS(Cart)= 0.00000127 RMS(Int)= 0.00907192 Iteration 23 RMS(Cart)= 0.00000082 RMS(Int)= 0.00907217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214848 0.446374 -0.248182 2 6 0 0.595852 1.321550 0.909785 3 6 0 1.846154 0.928856 1.713938 4 6 0 2.127730 -0.577923 1.744059 5 1 0 2.997437 -0.774802 2.374884 6 1 0 1.287278 -1.144370 2.154810 7 1 0 2.335298 -0.968947 0.748265 8 6 0 -1.020483 -0.200868 -0.242347 9 6 0 -1.386295 -1.048118 -1.284620 10 6 0 -0.520703 -1.251679 -2.351787 11 6 0 0.712044 -0.602091 -2.372783 12 6 0 1.075181 0.239464 -1.331130 13 1 0 2.028325 0.754499 -1.363694 14 1 0 1.388508 -0.750011 -3.206284 15 1 0 -0.804373 -1.907137 -3.166492 16 1 0 -2.349737 -1.543387 -1.262398 17 1 0 -1.703905 -0.041031 0.584471 18 1 0 2.725227 1.390273 1.256681 19 1 0 1.756000 1.368266 2.709384 20 35 0 0.719722 3.277914 0.417958 21 1 0 -0.264548 1.324195 1.575309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500662 0.000000 3 C 2.596895 1.537571 0.000000 4 C 2.945730 2.578887 1.533158 0.000000 5 H 4.014293 3.508392 2.159804 1.092288 0.000000 6 H 3.074889 2.847617 2.192026 1.093589 1.763422 7 H 2.737216 2.880649 2.184821 1.089766 1.766921 8 C 1.394632 2.501541 3.649786 3.741554 4.829387 9 C 2.423090 3.789413 4.832029 4.662869 5.716973 10 C 2.801709 4.301867 5.185255 4.923830 5.911526 11 C 2.420828 3.806461 4.509023 4.353520 5.271925 12 C 1.398485 2.534239 3.215913 3.351532 4.296317 13 H 2.151280 2.746312 3.087945 3.382804 4.153903 14 H 3.399879 4.675649 5.218871 5.008189 5.808502 15 H 3.885146 5.385266 6.235924 5.871759 6.814895 16 H 3.400717 4.647875 5.707544 5.478924 6.512512 17 H 2.147670 2.692831 3.849584 4.039099 5.083957 18 H 3.075315 2.158540 1.093050 2.113844 2.451944 19 H 3.460091 2.141653 1.091843 2.204015 2.499159 20 Br 2.952332 2.021039 2.909723 4.313758 5.044012 21 H 2.079786 1.087758 2.151877 3.060967 3.960512 6 7 8 9 10 6 H 0.000000 7 H 1.762806 0.000000 8 C 3.458658 3.582252 0.000000 9 C 4.357400 4.241362 1.392115 0.000000 10 C 4.856926 4.224572 2.409092 1.389077 0.000000 11 C 4.596091 3.537015 2.775137 2.405424 1.393582 12 C 3.756562 2.715150 2.402322 2.778291 2.410829 13 H 4.066291 2.743150 3.386056 3.862034 3.390961 14 H 5.376531 4.072199 3.858720 3.388391 2.151028 15 H 5.768281 5.105199 3.392445 2.148951 1.083438 16 H 5.006436 5.130527 2.147039 1.083515 2.148774 17 H 3.553941 4.147653 1.084546 2.146765 3.389285 18 H 3.049385 2.444678 4.336953 5.413740 5.526031 19 H 2.615453 3.105501 4.345544 5.627166 6.137014 20 Br 4.784911 4.555768 3.945408 5.103786 5.452280 21 H 2.972844 3.563945 2.490206 3.881414 4.703491 11 12 13 14 15 11 C 0.000000 12 C 1.387489 0.000000 13 H 2.142707 1.083883 0.000000 14 H 1.083609 2.143231 2.463342 0.000000 15 H 2.152357 3.392518 4.284690 2.479769 0.000000 16 H 3.390206 3.861781 4.945499 4.287495 2.479121 17 H 3.859656 3.386964 4.284595 4.943227 4.285001 18 H 4.603849 3.277770 2.785004 5.126957 6.549462 19 H 5.549826 4.250112 4.128054 6.294225 7.197895 20 Br 4.779407 3.523895 3.354750 5.459541 6.485053 21 H 4.500193 3.379187 3.770883 5.467957 5.763470 16 17 18 19 20 16 H 0.000000 17 H 2.466799 0.000000 18 H 6.380233 4.702946 0.000000 19 H 6.411696 4.297943 1.746490 0.000000 20 Br 5.957358 4.113039 2.879009 3.157731 0.000000 21 H 4.541323 2.217509 3.007432 2.317473 2.474929 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4277864 0.5799596 0.4896430 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 741.6012187397 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.18D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.007951 0.024445 0.025662 Rot= 0.999999 -0.001306 -0.000427 0.000946 Ang= -0.19 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83119062 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004895158 0.005864164 -0.006465218 2 6 -0.009603048 -0.007611910 0.009699985 3 6 0.008952733 0.002163851 -0.012980292 4 6 -0.004667904 -0.001234069 0.008553747 5 1 0.000024456 0.000005498 0.000098177 6 1 0.000318754 -0.000560372 -0.000124138 7 1 -0.000078813 0.000680519 0.000609696 8 6 0.000037126 0.000145196 -0.000100039 9 6 0.000072294 -0.000076369 0.000116748 10 6 0.000083125 0.000040975 0.000035678 11 6 0.000127533 -0.000018428 -0.000201094 12 6 -0.000621439 0.000177414 -0.000604997 13 1 0.000019844 0.000086426 0.000008048 14 1 -0.000022492 -0.000034433 -0.000025126 15 1 -0.000003865 0.000009267 0.000005039 16 1 0.000010707 0.000007298 0.000016098 17 1 -0.000047371 0.000023134 -0.000023200 18 1 -0.000761289 0.003064903 0.000358213 19 1 0.000433108 -0.002893438 0.000653866 20 35 -0.000128607 -0.002236130 -0.001526665 21 1 0.000959991 0.002396502 0.001895476 ------------------------------------------------------------------- Cartesian Forces: Max 0.012980292 RMS 0.003411228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008989154 RMS 0.001727933 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 56 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00258 0.00285 0.01433 0.01672 0.01888 Eigenvalues --- 0.02060 0.02178 0.02237 0.02310 0.02583 Eigenvalues --- 0.02724 0.02859 0.03521 0.04123 0.05201 Eigenvalues --- 0.05228 0.05486 0.07448 0.09991 0.10897 Eigenvalues --- 0.11806 0.12375 0.12610 0.13185 0.14418 Eigenvalues --- 0.14579 0.15701 0.15802 0.16061 0.17059 Eigenvalues --- 0.19816 0.21004 0.21724 0.22074 0.22757 Eigenvalues --- 0.23883 0.27605 0.29590 0.31507 0.33219 Eigenvalues --- 0.33698 0.34093 0.34570 0.34911 0.35180 Eigenvalues --- 0.35377 0.35450 0.35574 0.35582 0.35659 Eigenvalues --- 0.35956 0.42349 0.42470 0.44823 0.47237 Eigenvalues --- 0.485191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.14465792D-03 EMin= 2.57795021D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03043374 RMS(Int)= 0.00052428 Iteration 2 RMS(Cart)= 0.00062476 RMS(Int)= 0.00011734 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00011734 Iteration 1 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000173 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83584 0.00080 0.00000 0.00107 0.00107 2.83691 R2 2.63547 -0.00010 0.00000 -0.00004 -0.00004 2.63544 R3 2.64275 0.00028 0.00000 -0.00008 -0.00008 2.64267 R4 2.90559 0.00164 0.00000 0.00766 0.00766 2.91324 R5 3.81921 -0.00180 0.00000 -0.00383 -0.00383 3.81538 R6 2.05557 0.00041 0.00000 -0.00027 -0.00027 2.05530 R7 2.89725 0.00046 0.00000 -0.00089 -0.00089 2.89635 R8 2.06557 0.00053 0.00000 -0.00072 -0.00072 2.06484 R9 2.06328 -0.00060 0.00000 -0.00008 -0.00008 2.06320 R10 2.06412 0.00007 0.00000 0.00020 0.00020 2.06433 R11 2.06658 -0.00000 0.00000 -0.00062 -0.00062 2.06596 R12 2.05936 -0.00082 0.00000 -0.00097 -0.00097 2.05839 R13 2.63072 -0.00003 0.00000 0.00006 0.00006 2.63078 R14 2.04950 0.00002 0.00000 0.00002 0.00002 2.04951 R15 2.62498 0.00004 0.00000 -0.00015 -0.00015 2.62482 R16 2.04755 -0.00001 0.00000 0.00001 0.00001 2.04756 R17 2.63349 -0.00010 0.00000 0.00005 0.00005 2.63353 R18 2.04740 -0.00001 0.00000 -0.00004 -0.00004 2.04736 R19 2.62197 0.00005 0.00000 -0.00006 -0.00006 2.62192 R20 2.04772 0.00001 0.00000 -0.00000 -0.00000 2.04772 R21 2.04824 0.00006 0.00000 0.00006 0.00006 2.04831 A1 2.08555 -0.00026 0.00000 -0.00177 -0.00177 2.08378 A2 2.12660 0.00050 0.00000 0.00198 0.00198 2.12859 A3 2.07088 -0.00024 0.00000 -0.00020 -0.00020 2.07068 A4 2.05000 0.00318 0.00000 0.00725 0.00698 2.05699 A5 1.97394 -0.00647 0.00000 -0.03421 -0.03413 1.93981 A6 1.84700 0.00411 0.00000 0.03020 0.03012 1.87712 A7 1.90145 0.00086 0.00000 0.00090 0.00073 1.90218 A8 1.90058 -0.00218 0.00000 -0.00025 -0.00062 1.89995 A9 1.76707 0.00030 0.00000 -0.00294 -0.00267 1.76441 A10 1.99393 0.00314 0.00000 0.01231 0.01202 2.00595 A11 1.90432 -0.00237 0.00000 -0.00254 -0.00310 1.90123 A12 1.88273 0.00073 0.00000 -0.00052 -0.00063 1.88209 A13 1.84979 0.00412 0.00000 0.03269 0.03262 1.88241 A14 1.97444 -0.00595 0.00000 -0.03914 -0.03897 1.93548 A15 1.85242 0.00020 0.00000 -0.00245 -0.00211 1.85031 A16 1.91211 -0.00012 0.00000 -0.00221 -0.00221 1.90989 A17 1.95551 0.00111 0.00000 0.00279 0.00279 1.95830 A18 1.94945 -0.00077 0.00000 0.00014 0.00014 1.94959 A19 1.87721 -0.00034 0.00000 0.00002 0.00003 1.87724 A20 1.88745 0.00023 0.00000 -0.00020 -0.00020 1.88725 A21 1.87941 -0.00012 0.00000 -0.00060 -0.00060 1.87880 A22 2.10840 0.00006 0.00000 0.00009 0.00009 2.10849 A23 2.08629 0.00000 0.00000 -0.00001 -0.00001 2.08627 A24 2.08850 -0.00006 0.00000 -0.00008 -0.00008 2.08842 A25 2.09513 0.00009 0.00000 0.00007 0.00007 2.09520 A26 2.09035 -0.00006 0.00000 -0.00019 -0.00019 2.09016 A27 2.09770 -0.00003 0.00000 0.00011 0.00011 2.09781 A28 2.08804 0.00002 0.00000 -0.00016 -0.00016 2.08789 A29 2.09810 -0.00001 0.00000 0.00020 0.00020 2.09829 A30 2.09703 -0.00001 0.00000 -0.00004 -0.00004 2.09698 A31 2.09778 -0.00017 0.00000 0.00006 0.00006 2.09784 A32 2.09460 0.00004 0.00000 -0.00017 -0.00017 2.09443 A33 2.09079 0.00013 0.00000 0.00011 0.00011 2.09091 A34 2.10608 0.00023 0.00000 0.00013 0.00013 2.10621 A35 2.08742 -0.00016 0.00000 -0.00044 -0.00045 2.08697 A36 2.08956 -0.00007 0.00000 0.00031 0.00031 2.08987 D1 2.07415 0.00137 0.00000 -0.01678 -0.01672 2.05743 D2 -1.97029 -0.00079 0.00000 -0.04269 -0.04248 -2.01277 D3 -0.05124 -0.00111 0.00000 -0.04496 -0.04523 -0.09647 D4 -1.04808 0.00118 0.00000 -0.01806 -0.01800 -1.06608 D5 1.19066 -0.00097 0.00000 -0.04397 -0.04376 1.14690 D6 3.10971 -0.00129 0.00000 -0.04624 -0.04651 3.06321 D7 -3.11037 -0.00000 0.00000 -0.00047 -0.00047 -3.11084 D8 0.03183 -0.00007 0.00000 -0.00022 -0.00022 0.03161 D9 0.01249 0.00018 0.00000 0.00079 0.00078 0.01327 D10 -3.12850 0.00011 0.00000 0.00104 0.00104 -3.12746 D11 3.11243 0.00004 0.00000 0.00075 0.00075 3.11318 D12 -0.04626 0.00006 0.00000 0.00004 0.00004 -0.04622 D13 -0.00996 -0.00014 0.00000 -0.00050 -0.00050 -0.01046 D14 3.11453 -0.00012 0.00000 -0.00120 -0.00120 3.11333 D15 -0.52360 -0.00899 0.00000 0.00000 0.00000 -0.52360 D16 1.54292 -0.00342 0.00000 0.04754 0.04750 1.59042 D17 -2.73519 -0.00402 0.00000 0.04307 0.04309 -2.69210 D18 -2.79645 -0.00336 0.00000 0.04179 0.04183 -2.75462 D19 -0.72993 0.00220 0.00000 0.08933 0.08933 -0.64060 D20 1.27515 0.00160 0.00000 0.08486 0.08492 1.36007 D21 1.57388 -0.00307 0.00000 0.04489 0.04488 1.61877 D22 -2.64278 0.00249 0.00000 0.09243 0.09238 -2.55040 D23 -0.63770 0.00190 0.00000 0.08796 0.08797 -0.54973 D24 -3.09080 0.00093 0.00000 0.01935 0.01946 -3.07134 D25 -1.00887 0.00112 0.00000 0.01968 0.01979 -0.98908 D26 1.10148 0.00121 0.00000 0.02097 0.02109 1.12257 D27 1.09511 -0.00081 0.00000 -0.00726 -0.00752 1.08759 D28 -3.10614 -0.00061 0.00000 -0.00693 -0.00719 -3.11334 D29 -0.99579 -0.00053 0.00000 -0.00563 -0.00589 -1.00169 D30 -0.92762 -0.00045 0.00000 -0.00379 -0.00365 -0.93127 D31 1.15431 -0.00025 0.00000 -0.00346 -0.00332 1.15099 D32 -3.01852 -0.00017 0.00000 -0.00216 -0.00202 -3.02054 D33 -0.00674 -0.00011 0.00000 -0.00054 -0.00054 -0.00728 D34 3.14030 -0.00007 0.00000 0.00043 0.00043 3.14072 D35 3.13425 -0.00004 0.00000 -0.00080 -0.00080 3.13345 D36 -0.00190 -0.00000 0.00000 0.00017 0.00017 -0.00173 D37 -0.00175 -0.00001 0.00000 -0.00001 -0.00001 -0.00176 D38 -3.13698 0.00003 0.00000 0.00075 0.00075 -3.13623 D39 3.13437 -0.00005 0.00000 -0.00098 -0.00098 3.13340 D40 -0.00086 -0.00001 0.00000 -0.00022 -0.00022 -0.00108 D41 0.00424 0.00005 0.00000 0.00029 0.00029 0.00454 D42 -3.13267 0.00004 0.00000 0.00026 0.00026 -3.13241 D43 3.13948 0.00001 0.00000 -0.00046 -0.00046 3.13902 D44 0.00256 -0.00000 0.00000 -0.00050 -0.00050 0.00207 D45 0.00170 0.00002 0.00000 -0.00003 -0.00003 0.00166 D46 -3.12278 0.00001 0.00000 0.00068 0.00068 -3.12209 D47 3.13862 0.00004 0.00000 -0.00000 -0.00000 3.13862 D48 0.01415 0.00002 0.00000 0.00071 0.00071 0.01487 Item Value Threshold Converged? Maximum Force 0.003250 0.000450 NO RMS Force 0.000888 0.000300 NO Maximum Displacement 0.141591 0.001800 NO RMS Displacement 0.030241 0.001200 NO Predicted change in Energy=-6.031551D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.213638 0.444140 -0.254423 2 6 0 0.597495 1.315501 0.906208 3 6 0 1.845639 0.921645 1.720833 4 6 0 2.139340 -0.581940 1.766585 5 1 0 2.994219 -0.765428 2.421447 6 1 0 1.295132 -1.156059 2.157631 7 1 0 2.377742 -0.976010 0.779496 8 6 0 -1.017501 -0.210882 -0.240786 9 6 0 -1.387805 -1.054656 -1.284336 10 6 0 -0.531388 -1.246456 -2.360938 11 6 0 0.696772 -0.588494 -2.390017 12 6 0 1.064527 0.249263 -1.346964 13 1 0 2.013557 0.771481 -1.385758 14 1 0 1.365923 -0.727054 -3.230996 15 1 0 -0.818780 -1.898585 -3.176981 16 1 0 -2.348121 -1.555659 -1.255898 17 1 0 -1.694292 -0.059754 0.593106 18 1 0 2.719199 1.420803 1.294621 19 1 0 1.729013 1.326441 2.728088 20 35 0 0.763299 3.247275 0.343031 21 1 0 -0.258047 1.365454 1.575881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501226 0.000000 3 C 2.606353 1.541623 0.000000 4 C 2.974163 2.591876 1.532685 0.000000 5 H 4.044128 3.517173 2.157849 1.092396 0.000000 6 H 3.090028 2.856811 2.193332 1.093260 1.763261 7 H 2.787322 2.904541 2.184111 1.089252 1.766462 8 C 1.394612 2.500730 3.650772 3.759371 4.846535 9 C 2.423165 3.789135 4.836524 4.687466 5.746182 10 C 2.801890 4.302586 5.197286 4.960930 5.960915 11 C 2.420850 3.807907 4.527638 4.399817 5.334769 12 C 1.398440 2.536093 3.236297 3.397104 4.353646 13 H 2.150995 2.748508 3.114747 3.432905 4.221208 14 H 3.399918 4.677496 5.241083 5.059155 5.882426 15 H 3.885304 5.385965 6.248312 5.909558 6.867707 16 H 3.400699 4.647033 5.708378 5.497348 6.533599 17 H 2.147653 2.691031 3.842658 4.043077 5.081628 18 H 3.103425 2.159533 1.092668 2.137749 2.474870 19 H 3.459796 2.144691 1.091798 2.175954 2.463877 20 Br 2.918329 2.019012 2.911761 4.310787 5.039703 21 H 2.102693 1.087616 2.154872 3.094540 3.979055 6 7 8 9 10 6 H 0.000000 7 H 1.761737 0.000000 8 C 3.463241 3.626855 0.000000 9 C 4.365268 4.294757 1.392148 0.000000 10 C 4.874609 4.289349 2.409101 1.388996 0.000000 11 C 4.621825 3.608552 2.774982 2.405266 1.393606 12 C 3.782895 2.783462 2.402125 2.778139 2.410863 13 H 4.097212 2.806186 3.385752 3.861908 3.391135 14 H 5.406141 4.143647 3.858562 3.388189 2.150946 15 H 5.786022 5.169392 3.392503 2.148979 1.083417 16 H 5.008507 5.178089 2.146957 1.083521 2.148776 17 H 3.547715 4.178005 1.084555 2.146754 3.389245 18 H 3.068057 2.475209 4.356925 5.444851 5.571688 19 H 2.583889 3.085310 4.326767 5.611036 6.134118 20 Br 4.792178 4.542363 3.933311 5.077616 5.401970 21 H 3.018084 3.614425 2.522277 3.913327 4.732371 11 12 13 14 15 11 C 0.000000 12 C 1.387458 0.000000 13 H 2.142894 1.083917 0.000000 14 H 1.083608 2.143271 2.463726 0.000000 15 H 2.152336 3.392500 4.284842 2.479582 0.000000 16 H 3.390134 3.861631 4.945369 4.287390 2.479322 17 H 3.859505 3.386804 4.284273 4.943072 4.285017 18 H 4.658760 3.329928 2.846749 5.189013 6.597792 19 H 5.561250 4.267072 4.160850 6.313427 7.194573 20 Br 4.710319 3.454693 3.268243 5.378859 6.432211 21 H 4.523046 3.396779 3.779456 5.488345 5.792932 16 17 18 19 20 16 H 0.000000 17 H 2.466584 0.000000 18 H 6.406419 4.707768 0.000000 19 H 6.387617 4.265993 1.744764 0.000000 20 Br 5.941858 4.127800 2.840259 3.211029 0.000000 21 H 4.573869 2.249414 2.991014 2.297283 2.470691 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4076466 0.5895383 0.4942570 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 742.9092136831 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.16D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.003754 -0.007861 -0.028550 Rot= 0.999970 0.005599 0.000568 0.005388 Ang= 0.89 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83179459 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003510846 0.003293214 -0.003565583 2 6 -0.006416876 -0.005191919 0.007328585 3 6 0.006068129 0.002259788 -0.008251399 4 6 -0.003279970 -0.000518877 0.004672718 5 1 -0.000010068 -0.000012412 -0.000066156 6 1 0.000000320 0.000028589 -0.000024154 7 1 0.000017309 -0.000006794 -0.000094892 8 6 0.000017802 -0.000009175 0.000026762 9 6 -0.000029143 -0.000025422 -0.000013451 10 6 0.000039932 0.000033755 0.000016120 11 6 -0.000016528 -0.000047814 -0.000029603 12 6 0.000033988 -0.000045021 0.000004273 13 1 -0.000034119 0.000008190 -0.000013250 14 1 -0.000000744 0.000021283 0.000005599 15 1 -0.000015809 -0.000009852 0.000004310 16 1 0.000004284 -0.000003589 -0.000004688 17 1 -0.000015669 -0.000010024 -0.000021833 18 1 -0.000038498 0.000215452 0.000078779 19 1 0.000011360 -0.000205061 0.000030949 20 35 0.000048594 -0.000001132 -0.000149863 21 1 0.000104860 0.000226821 0.000066776 ------------------------------------------------------------------- Cartesian Forces: Max 0.008251399 RMS 0.002185164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005154809 RMS 0.000854893 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 56 out of 61 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= -6.04D-04 DEPred=-6.03D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 1.4283D+00 6.9866D-01 Trust test= 1.00D+00 RLast= 2.33D-01 DXMaxT set to 8.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00258 0.00288 0.01387 0.01677 0.01888 Eigenvalues --- 0.02059 0.02178 0.02237 0.02310 0.02582 Eigenvalues --- 0.02725 0.02859 0.03511 0.04124 0.05187 Eigenvalues --- 0.05223 0.05489 0.07472 0.10038 0.10811 Eigenvalues --- 0.11801 0.12345 0.12610 0.13172 0.14425 Eigenvalues --- 0.14574 0.15701 0.15825 0.16065 0.17045 Eigenvalues --- 0.19827 0.21025 0.21731 0.22071 0.22755 Eigenvalues --- 0.24226 0.27671 0.29716 0.31505 0.33300 Eigenvalues --- 0.33697 0.34105 0.34575 0.34932 0.35210 Eigenvalues --- 0.35405 0.35492 0.35576 0.35582 0.35660 Eigenvalues --- 0.35992 0.42347 0.42468 0.44822 0.47235 Eigenvalues --- 0.485201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.85380229D-06 EMin= 2.57893121D-03 Quartic linear search produced a step of 0.06401. Iteration 1 RMS(Cart)= 0.00400358 RMS(Int)= 0.00001060 Iteration 2 RMS(Cart)= 0.00000983 RMS(Int)= 0.00000826 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000826 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83691 0.00003 0.00007 0.00001 0.00008 2.83698 R2 2.63544 0.00004 -0.00000 0.00010 0.00010 2.63553 R3 2.64267 0.00003 -0.00001 0.00004 0.00004 2.64271 R4 2.91324 -0.00014 0.00049 -0.00045 0.00004 2.91328 R5 3.81538 0.00005 -0.00025 0.00205 0.00180 3.81718 R6 2.05530 -0.00003 -0.00002 -0.00034 -0.00036 2.05494 R7 2.89635 0.00000 -0.00006 0.00023 0.00017 2.89652 R8 2.06484 0.00004 -0.00005 -0.00013 -0.00018 2.06467 R9 2.06320 -0.00005 -0.00001 -0.00002 -0.00002 2.06318 R10 2.06433 -0.00005 0.00001 -0.00016 -0.00014 2.06419 R11 2.06596 -0.00002 -0.00004 -0.00011 -0.00015 2.06581 R12 2.05839 0.00009 -0.00006 0.00033 0.00027 2.05866 R13 2.63078 0.00003 0.00000 0.00010 0.00010 2.63088 R14 2.04951 -0.00001 0.00000 -0.00002 -0.00002 2.04949 R15 2.62482 -0.00001 -0.00001 -0.00004 -0.00005 2.62477 R16 2.04756 -0.00000 0.00000 -0.00001 -0.00001 2.04755 R17 2.63353 -0.00003 0.00000 -0.00007 -0.00007 2.63347 R18 2.04736 0.00001 -0.00000 0.00003 0.00002 2.04738 R19 2.62192 0.00002 -0.00000 0.00003 0.00002 2.62194 R20 2.04772 -0.00001 -0.00000 -0.00002 -0.00002 2.04770 R21 2.04831 -0.00003 0.00000 -0.00011 -0.00011 2.04820 A1 2.08378 0.00002 -0.00011 -0.00004 -0.00015 2.08363 A2 2.12859 0.00002 0.00013 0.00019 0.00032 2.12890 A3 2.07068 -0.00004 -0.00001 -0.00018 -0.00019 2.07049 A4 2.05699 -0.00035 0.00045 -0.00201 -0.00159 2.05540 A5 1.93981 -0.00184 -0.00218 -0.00047 -0.00265 1.93716 A6 1.87712 0.00212 0.00193 0.00186 0.00378 1.88090 A7 1.90218 0.00003 0.00005 -0.00027 -0.00024 1.90194 A8 1.89995 0.00025 -0.00004 0.00168 0.00162 1.90157 A9 1.76441 -0.00007 -0.00017 -0.00043 -0.00059 1.76382 A10 2.00595 -0.00036 0.00077 -0.00271 -0.00196 2.00399 A11 1.90123 -0.00002 -0.00020 0.00105 0.00082 1.90204 A12 1.88209 0.00030 -0.00004 0.00062 0.00057 1.88266 A13 1.88241 0.00218 0.00209 0.00145 0.00353 1.88594 A14 1.93548 -0.00196 -0.00249 -0.00033 -0.00282 1.93266 A15 1.85031 -0.00010 -0.00014 0.00016 0.00005 1.85036 A16 1.90989 0.00005 -0.00014 0.00083 0.00069 1.91058 A17 1.95830 -0.00003 0.00018 -0.00103 -0.00085 1.95745 A18 1.94959 -0.00005 0.00001 -0.00003 -0.00002 1.94957 A19 1.87724 0.00001 0.00000 0.00043 0.00043 1.87767 A20 1.88725 -0.00001 -0.00001 -0.00025 -0.00026 1.88699 A21 1.87880 0.00002 -0.00004 0.00008 0.00004 1.87884 A22 2.10849 0.00001 0.00001 0.00011 0.00012 2.10861 A23 2.08627 0.00002 -0.00000 0.00019 0.00019 2.08646 A24 2.08842 -0.00003 -0.00001 -0.00030 -0.00031 2.08811 A25 2.09520 -0.00000 0.00000 -0.00004 -0.00003 2.09517 A26 2.09016 0.00001 -0.00001 0.00006 0.00005 2.09020 A27 2.09781 -0.00001 0.00001 -0.00002 -0.00002 2.09780 A28 2.08789 0.00001 -0.00001 -0.00002 -0.00003 2.08786 A29 2.09829 -0.00002 0.00001 -0.00014 -0.00013 2.09817 A30 2.09698 0.00001 -0.00000 0.00016 0.00016 2.09714 A31 2.09784 -0.00001 0.00000 0.00006 0.00006 2.09790 A32 2.09443 0.00002 -0.00001 0.00022 0.00021 2.09464 A33 2.09091 -0.00001 0.00001 -0.00028 -0.00027 2.09063 A34 2.10621 0.00002 0.00001 0.00007 0.00007 2.10628 A35 2.08697 -0.00001 -0.00003 0.00007 0.00004 2.08702 A36 2.08987 -0.00001 0.00002 -0.00015 -0.00013 2.08974 D1 2.05743 0.00127 -0.00107 -0.00061 -0.00168 2.05575 D2 -2.01277 -0.00074 -0.00272 -0.00321 -0.00591 -2.01869 D3 -0.09647 -0.00059 -0.00290 -0.00297 -0.00588 -0.10235 D4 -1.06608 0.00130 -0.00115 0.00124 0.00009 -1.06599 D5 1.14690 -0.00072 -0.00280 -0.00136 -0.00414 1.14276 D6 3.06321 -0.00056 -0.00298 -0.00111 -0.00411 3.05909 D7 -3.11084 0.00002 -0.00003 0.00169 0.00166 -3.10918 D8 0.03161 0.00002 -0.00001 0.00169 0.00167 0.03328 D9 0.01327 0.00000 0.00005 -0.00010 -0.00005 0.01322 D10 -3.12746 -0.00000 0.00007 -0.00010 -0.00003 -3.12750 D11 3.11318 -0.00002 0.00005 -0.00170 -0.00165 3.11153 D12 -0.04622 -0.00003 0.00000 -0.00234 -0.00234 -0.04855 D13 -0.01046 0.00000 -0.00003 0.00014 0.00011 -0.01035 D14 3.11333 -0.00001 -0.00008 -0.00050 -0.00058 3.11275 D15 -0.52360 -0.00515 0.00000 0.00000 0.00000 -0.52360 D16 1.59042 -0.00259 0.00304 0.00082 0.00385 1.59427 D17 -2.69210 -0.00256 0.00276 0.00186 0.00462 -2.68747 D18 -2.75462 -0.00228 0.00268 0.00262 0.00530 -2.74932 D19 -0.64060 0.00028 0.00572 0.00343 0.00915 -0.63145 D20 1.36007 0.00031 0.00544 0.00448 0.00992 1.36999 D21 1.61877 -0.00233 0.00287 0.00244 0.00531 1.62408 D22 -2.55040 0.00023 0.00591 0.00325 0.00916 -2.54124 D23 -0.54973 0.00026 0.00563 0.00430 0.00993 -0.53979 D24 -3.07134 0.00091 0.00125 -0.00119 0.00006 -3.07128 D25 -0.98908 0.00095 0.00127 -0.00076 0.00051 -0.98856 D26 1.12257 0.00092 0.00135 -0.00141 -0.00005 1.12252 D27 1.08759 -0.00045 -0.00048 -0.00182 -0.00232 1.08527 D28 -3.11334 -0.00041 -0.00046 -0.00139 -0.00186 -3.11520 D29 -1.00169 -0.00044 -0.00038 -0.00203 -0.00243 -1.00412 D30 -0.93127 -0.00053 -0.00023 -0.00266 -0.00288 -0.93415 D31 1.15099 -0.00049 -0.00021 -0.00223 -0.00243 1.14856 D32 -3.02054 -0.00051 -0.00013 -0.00288 -0.00299 -3.02354 D33 -0.00728 -0.00000 -0.00003 0.00013 0.00009 -0.00719 D34 3.14072 -0.00000 0.00003 -0.00002 0.00001 3.14073 D35 3.13345 0.00000 -0.00005 0.00013 0.00008 3.13353 D36 -0.00173 -0.00000 0.00001 -0.00002 -0.00000 -0.00173 D37 -0.00176 -0.00000 -0.00000 -0.00019 -0.00019 -0.00195 D38 -3.13623 -0.00000 0.00005 -0.00017 -0.00013 -3.13636 D39 3.13340 0.00000 -0.00006 -0.00005 -0.00011 3.13328 D40 -0.00108 0.00000 -0.00001 -0.00003 -0.00004 -0.00113 D41 0.00454 0.00000 0.00002 0.00024 0.00025 0.00479 D42 -3.13241 0.00001 0.00002 0.00046 0.00047 -3.13194 D43 3.13902 0.00000 -0.00003 0.00021 0.00018 3.13920 D44 0.00207 0.00001 -0.00003 0.00043 0.00040 0.00247 D45 0.00166 -0.00000 -0.00000 -0.00021 -0.00021 0.00145 D46 -3.12209 0.00001 0.00004 0.00043 0.00047 -3.12162 D47 3.13862 -0.00001 -0.00000 -0.00043 -0.00043 3.13819 D48 0.01487 0.00000 0.00005 0.00021 0.00026 0.01512 Item Value Threshold Converged? Maximum Force 0.000419 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.012955 0.001800 NO RMS Displacement 0.004008 0.001200 NO Predicted change in Energy=-5.523852D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.213597 0.445834 -0.253589 2 6 0 0.596945 1.317027 0.907389 3 6 0 1.845536 0.921537 1.720574 4 6 0 2.136105 -0.582857 1.762552 5 1 0 2.991056 -0.770409 2.416042 6 1 0 1.290438 -1.155312 2.152656 7 1 0 2.372719 -0.975177 0.774178 8 6 0 -1.016469 -0.211294 -0.239183 9 6 0 -1.385711 -1.056577 -1.281961 10 6 0 -0.529241 -1.247918 -2.358567 11 6 0 0.697725 -0.587845 -2.388541 12 6 0 1.064447 0.251335 -1.346253 13 1 0 2.012342 0.775413 -1.386138 14 1 0 1.366886 -0.725543 -3.229638 15 1 0 -0.815845 -1.901315 -3.173887 16 1 0 -2.345182 -1.559147 -1.252871 17 1 0 -1.693479 -0.060784 0.594626 18 1 0 2.718866 1.423447 1.297372 19 1 0 1.728272 1.320856 2.729925 20 35 0 0.768428 3.247445 0.337882 21 1 0 -0.257876 1.372310 1.577259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501267 0.000000 3 C 2.605155 1.541642 0.000000 4 C 2.969692 2.590343 1.532774 0.000000 5 H 4.039858 3.516417 2.158373 1.092321 0.000000 6 H 3.084359 2.853783 2.192745 1.093178 1.763412 7 H 2.781616 2.902640 2.184288 1.089396 1.766349 8 C 1.394664 2.500699 3.648976 3.752829 4.839740 9 C 2.423340 3.789218 4.834160 4.679386 5.737002 10 C 2.802059 4.302755 5.194756 4.952777 5.951251 11 C 2.420929 3.808129 4.525542 4.393238 5.326980 12 C 1.398460 2.536368 3.234918 3.392491 4.348637 13 H 2.150994 2.748993 3.114616 3.431394 4.219480 14 H 3.399863 4.677595 5.238948 5.053120 5.874831 15 H 3.885486 5.386141 6.245574 5.900913 6.857022 16 H 3.400863 4.647065 5.705899 5.488885 6.523685 17 H 2.147805 2.691138 3.841528 4.037614 5.076020 18 H 3.104445 2.160084 1.092574 2.140388 2.477602 19 H 3.458505 2.145123 1.091786 2.173997 2.463033 20 Br 2.916624 2.019965 2.912360 4.309459 5.040036 21 H 2.105385 1.087428 2.155940 3.096475 3.981250 6 7 8 9 10 6 H 0.000000 7 H 1.761812 0.000000 8 C 3.454545 3.618979 0.000000 9 C 4.355239 4.284872 1.392202 0.000000 10 C 4.865279 4.279001 2.409100 1.388968 0.000000 11 C 4.614737 3.599781 2.774886 2.405189 1.393571 12 C 3.777842 2.777073 2.402049 2.778136 2.410888 13 H 4.095352 2.803819 3.385675 3.861840 3.391037 14 H 5.399966 4.135766 3.858452 3.388189 2.151033 15 H 5.776245 5.158671 3.392478 2.148887 1.083429 16 H 4.997842 5.168031 2.147033 1.083517 2.148737 17 H 3.539662 4.171608 1.084543 2.146603 3.389113 18 H 3.069514 2.479304 4.357305 5.445276 5.572457 19 H 2.579989 3.084157 4.323967 5.607522 6.130882 20 Br 4.790633 4.538132 3.934684 5.078269 5.400284 21 H 3.019475 3.616029 2.526407 3.917479 4.736028 11 12 13 14 15 11 C 0.000000 12 C 1.387470 0.000000 13 H 2.142779 1.083861 0.000000 14 H 1.083597 2.143105 2.463326 0.000000 15 H 2.152410 3.392587 4.284806 2.479892 0.000000 16 H 3.390053 3.861624 4.945296 4.287419 2.479165 17 H 3.859396 3.386825 4.284362 4.942948 4.284798 18 H 4.660071 3.331622 2.849623 5.190359 6.598514 19 H 5.559124 4.266118 4.161752 6.311477 7.190961 20 Br 4.706148 3.449727 3.260446 5.373080 6.430565 21 H 4.525810 3.398830 3.780463 5.490638 5.796667 16 17 18 19 20 16 H 0.000000 17 H 2.466385 0.000000 18 H 6.406574 4.708033 0.000000 19 H 6.383581 4.263426 1.744709 0.000000 20 Br 5.943769 4.131740 2.837569 3.217906 0.000000 21 H 4.578201 2.253948 2.990308 2.296970 2.470928 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4091543 0.5898508 0.4946911 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 743.0656293552 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.16D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.001459 0.001441 -0.000772 Rot= 1.000000 0.000531 0.000091 0.000501 Ang= 0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83179989 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003163275 0.003067059 -0.003338525 2 6 -0.005857193 -0.004641308 0.006698607 3 6 0.005678125 0.002010112 -0.007732432 4 6 -0.002963612 -0.000456875 0.004357390 5 1 0.000004256 0.000004466 0.000002079 6 1 -0.000001673 -0.000001292 -0.000004627 7 1 0.000002815 -0.000008552 0.000016068 8 6 0.000000420 0.000002613 0.000006151 9 6 -0.000000712 0.000002049 -0.000000712 10 6 -0.000002341 0.000000311 0.000000883 11 6 0.000005583 0.000008078 0.000003479 12 6 -0.000008439 0.000011987 -0.000007103 13 1 0.000003504 0.000003967 0.000006140 14 1 -0.000005065 -0.000001248 -0.000002252 15 1 -0.000001459 0.000001379 -0.000000759 16 1 0.000000629 -0.000000072 0.000000541 17 1 0.000001833 0.000002551 0.000002350 18 1 0.000008552 -0.000013573 -0.000001106 19 1 -0.000012772 0.000008535 -0.000001823 20 35 0.000002025 0.000010563 0.000005216 21 1 -0.000017751 -0.000010750 -0.000009562 ------------------------------------------------------------------- Cartesian Forces: Max 0.007732432 RMS 0.002013177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004876229 RMS 0.000804869 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 56 out of 61 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= -5.30D-06 DEPred=-5.52D-06 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 1.4283D+00 7.7923D-02 Trust test= 9.60D-01 RLast= 2.60D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00258 0.00284 0.01377 0.01679 0.01888 Eigenvalues --- 0.02058 0.02178 0.02237 0.02310 0.02582 Eigenvalues --- 0.02725 0.02859 0.03520 0.04127 0.05213 Eigenvalues --- 0.05229 0.05493 0.07468 0.10053 0.10896 Eigenvalues --- 0.11798 0.12370 0.12609 0.13171 0.14465 Eigenvalues --- 0.14726 0.15702 0.15825 0.16073 0.17048 Eigenvalues --- 0.19881 0.21019 0.21739 0.22076 0.22750 Eigenvalues --- 0.24353 0.27736 0.29909 0.31500 0.33320 Eigenvalues --- 0.33696 0.34105 0.34586 0.34957 0.35222 Eigenvalues --- 0.35412 0.35524 0.35578 0.35586 0.35660 Eigenvalues --- 0.36010 0.42350 0.42474 0.44822 0.47238 Eigenvalues --- 0.485201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.81061718D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00734 -0.00734 Iteration 1 RMS(Cart)= 0.00094790 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83698 -0.00003 0.00000 -0.00005 -0.00005 2.83693 R2 2.63553 -0.00001 0.00000 -0.00003 -0.00003 2.63550 R3 2.64271 -0.00001 0.00000 -0.00000 -0.00000 2.64271 R4 2.91328 0.00002 0.00000 0.00009 0.00009 2.91337 R5 3.81718 0.00001 0.00001 -0.00008 -0.00007 3.81711 R6 2.05494 0.00001 -0.00000 0.00003 0.00003 2.05497 R7 2.89652 0.00001 0.00000 -0.00001 -0.00001 2.89652 R8 2.06467 0.00000 -0.00000 0.00001 0.00001 2.06467 R9 2.06318 0.00000 -0.00000 0.00002 0.00002 2.06319 R10 2.06419 0.00000 -0.00000 0.00001 0.00001 2.06420 R11 2.06581 0.00000 -0.00000 0.00001 0.00001 2.06582 R12 2.05866 -0.00001 0.00000 -0.00003 -0.00003 2.05864 R13 2.63088 0.00000 0.00000 0.00002 0.00002 2.63090 R14 2.04949 0.00000 -0.00000 0.00000 0.00000 2.04949 R15 2.62477 0.00000 -0.00000 -0.00001 -0.00001 2.62476 R16 2.04755 -0.00000 -0.00000 -0.00000 -0.00000 2.04755 R17 2.63347 0.00000 -0.00000 0.00002 0.00002 2.63349 R18 2.04738 0.00000 0.00000 0.00000 0.00000 2.04739 R19 2.62194 -0.00000 0.00000 -0.00002 -0.00002 2.62192 R20 2.04770 -0.00000 -0.00000 -0.00000 -0.00000 2.04770 R21 2.04820 0.00001 -0.00000 0.00001 0.00001 2.04821 A1 2.08363 0.00000 -0.00000 0.00003 0.00003 2.08366 A2 2.12890 -0.00001 0.00000 -0.00009 -0.00008 2.12882 A3 2.07049 0.00001 -0.00000 0.00005 0.00005 2.07054 A4 2.05540 0.00003 -0.00001 -0.00017 -0.00018 2.05522 A5 1.93716 -0.00175 -0.00002 0.00027 0.00025 1.93741 A6 1.88090 0.00177 0.00003 -0.00021 -0.00018 1.88072 A7 1.90194 -0.00015 -0.00000 0.00002 0.00002 1.90196 A8 1.90157 0.00019 0.00001 0.00005 0.00006 1.90163 A9 1.76382 -0.00002 -0.00000 0.00007 0.00006 1.76389 A10 2.00399 0.00012 -0.00001 0.00032 0.00031 2.00429 A11 1.90204 -0.00007 0.00001 0.00001 0.00002 1.90206 A12 1.88266 0.00003 0.00000 -0.00024 -0.00024 1.88243 A13 1.88594 0.00184 0.00003 -0.00017 -0.00014 1.88580 A14 1.93266 -0.00191 -0.00002 0.00004 0.00002 1.93268 A15 1.85036 -0.00001 0.00000 0.00002 0.00002 1.85037 A16 1.91058 -0.00001 0.00001 -0.00014 -0.00014 1.91044 A17 1.95745 -0.00000 -0.00001 0.00001 0.00001 1.95745 A18 1.94957 0.00002 -0.00000 0.00015 0.00015 1.94973 A19 1.87767 0.00001 0.00000 0.00001 0.00001 1.87768 A20 1.88699 -0.00000 -0.00000 -0.00001 -0.00001 1.88697 A21 1.87884 -0.00001 0.00000 -0.00002 -0.00002 1.87882 A22 2.10861 -0.00001 0.00000 -0.00003 -0.00003 2.10858 A23 2.08646 -0.00000 0.00000 -0.00001 -0.00001 2.08645 A24 2.08811 0.00001 -0.00000 0.00005 0.00004 2.08816 A25 2.09517 -0.00000 -0.00000 -0.00000 -0.00000 2.09516 A26 2.09020 0.00000 0.00000 0.00001 0.00001 2.09021 A27 2.09780 -0.00000 -0.00000 -0.00001 -0.00001 2.09779 A28 2.08786 0.00000 -0.00000 0.00002 0.00002 2.08787 A29 2.09817 -0.00000 -0.00000 -0.00001 -0.00001 2.09816 A30 2.09714 -0.00000 0.00000 -0.00001 -0.00001 2.09713 A31 2.09790 -0.00000 0.00000 -0.00001 -0.00001 2.09789 A32 2.09464 -0.00000 0.00000 -0.00004 -0.00004 2.09460 A33 2.09063 0.00001 -0.00000 0.00006 0.00005 2.09069 A34 2.10628 -0.00000 0.00000 -0.00002 -0.00002 2.10626 A35 2.08702 -0.00000 0.00000 -0.00006 -0.00005 2.08696 A36 2.08974 0.00001 -0.00000 0.00008 0.00007 2.08981 D1 2.05575 0.00120 -0.00001 -0.00138 -0.00139 2.05436 D2 -2.01869 -0.00063 -0.00004 -0.00125 -0.00129 -2.01998 D3 -0.10235 -0.00057 -0.00004 -0.00115 -0.00119 -0.10354 D4 -1.06599 0.00120 0.00000 -0.00143 -0.00143 -1.06742 D5 1.14276 -0.00064 -0.00003 -0.00130 -0.00133 1.14143 D6 3.05909 -0.00058 -0.00003 -0.00120 -0.00123 3.05787 D7 -3.10918 -0.00000 0.00001 0.00004 0.00005 -3.10913 D8 0.03328 -0.00000 0.00001 0.00003 0.00004 0.03333 D9 0.01322 0.00000 -0.00000 0.00008 0.00008 0.01331 D10 -3.12750 0.00000 -0.00000 0.00008 0.00008 -3.12742 D11 3.11153 0.00000 -0.00001 -0.00002 -0.00003 3.11150 D12 -0.04855 0.00000 -0.00002 0.00003 0.00001 -0.04855 D13 -0.01035 -0.00000 0.00000 -0.00007 -0.00007 -0.01042 D14 3.11275 -0.00000 -0.00000 -0.00003 -0.00003 3.11272 D15 -0.52360 -0.00488 0.00000 0.00000 -0.00000 -0.52360 D16 1.59427 -0.00246 0.00003 0.00001 0.00004 1.59431 D17 -2.68747 -0.00249 0.00003 -0.00009 -0.00006 -2.68753 D18 -2.74932 -0.00230 0.00004 -0.00026 -0.00022 -2.74954 D19 -0.63145 0.00012 0.00007 -0.00024 -0.00018 -0.63163 D20 1.36999 0.00009 0.00007 -0.00035 -0.00027 1.36972 D21 1.62408 -0.00229 0.00004 -0.00037 -0.00033 1.62375 D22 -2.54124 0.00012 0.00007 -0.00036 -0.00029 -2.54153 D23 -0.53979 0.00010 0.00007 -0.00046 -0.00039 -0.54018 D24 -3.07128 0.00092 0.00000 0.00054 0.00054 -3.07074 D25 -0.98856 0.00091 0.00000 0.00046 0.00047 -0.98810 D26 1.12252 0.00092 -0.00000 0.00055 0.00055 1.12307 D27 1.08527 -0.00045 -0.00002 0.00043 0.00041 1.08568 D28 -3.11520 -0.00045 -0.00001 0.00035 0.00034 -3.11486 D29 -1.00412 -0.00045 -0.00002 0.00044 0.00043 -1.00369 D30 -0.93415 -0.00046 -0.00002 0.00049 0.00047 -0.93369 D31 1.14856 -0.00047 -0.00002 0.00041 0.00039 1.14896 D32 -3.02354 -0.00046 -0.00002 0.00050 0.00048 -3.02306 D33 -0.00719 -0.00000 0.00000 -0.00005 -0.00004 -0.00724 D34 3.14073 -0.00000 0.00000 -0.00002 -0.00002 3.14071 D35 3.13353 -0.00000 0.00000 -0.00004 -0.00004 3.13349 D36 -0.00173 -0.00000 -0.00000 -0.00002 -0.00002 -0.00175 D37 -0.00195 -0.00000 -0.00000 -0.00001 -0.00001 -0.00196 D38 -3.13636 -0.00000 -0.00000 0.00002 0.00002 -3.13634 D39 3.13328 -0.00000 -0.00000 -0.00003 -0.00003 3.13325 D40 -0.00113 0.00000 -0.00000 0.00000 0.00000 -0.00112 D41 0.00479 0.00000 0.00000 0.00002 0.00002 0.00482 D42 -3.13194 0.00000 0.00000 0.00002 0.00003 -3.13191 D43 3.13920 0.00000 0.00000 -0.00001 -0.00001 3.13919 D44 0.00247 -0.00000 0.00000 -0.00001 -0.00001 0.00246 D45 0.00145 0.00000 -0.00000 0.00002 0.00002 0.00147 D46 -3.12162 -0.00000 0.00000 -0.00003 -0.00002 -3.12164 D47 3.13819 0.00000 -0.00000 0.00002 0.00001 3.13821 D48 0.01512 -0.00000 0.00000 -0.00003 -0.00003 0.01510 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002821 0.001800 NO RMS Displacement 0.000948 0.001200 YES Predicted change in Energy=-7.407161D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.213729 0.446077 -0.253822 2 6 0 0.597222 1.317399 0.906975 3 6 0 1.845470 0.921265 1.720464 4 6 0 2.135457 -0.583222 1.763051 5 1 0 2.989884 -0.770768 2.417232 6 1 0 1.289327 -1.155262 2.152771 7 1 0 2.372661 -0.976037 0.775030 8 6 0 -1.015942 -0.211740 -0.238826 9 6 0 -1.385184 -1.057202 -1.281474 10 6 0 -0.529132 -1.247953 -2.358509 11 6 0 0.697421 -0.587116 -2.389082 12 6 0 1.064151 0.252214 -1.346932 13 1 0 2.011700 0.776906 -1.387184 14 1 0 1.366198 -0.724374 -3.230556 15 1 0 -0.815753 -1.901468 -3.173731 16 1 0 -2.344337 -1.560352 -1.251953 17 1 0 -1.692615 -0.061633 0.595331 18 1 0 2.719196 1.422561 1.297343 19 1 0 1.728093 1.321008 2.729644 20 35 0 0.769802 3.247679 0.337462 21 1 0 -0.257789 1.373046 1.576594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501240 0.000000 3 C 2.605032 1.541690 0.000000 4 C 2.969895 2.590635 1.532771 0.000000 5 H 4.040085 3.516554 2.158274 1.092325 0.000000 6 H 3.084297 2.853957 2.192749 1.093182 1.763426 7 H 2.782434 2.903351 2.184384 1.089383 1.766332 8 C 1.394647 2.500685 3.648314 3.751909 4.838781 9 C 2.423312 3.789192 4.833538 4.678536 5.736174 10 C 2.802015 4.302684 5.194445 4.952692 5.951377 11 C 2.420905 3.808046 4.525659 4.394106 5.328205 12 C 1.398460 2.536285 3.235275 3.393766 4.350159 13 H 2.150966 2.748826 3.115437 3.433547 4.222052 14 H 3.399865 4.677534 5.239315 5.054483 5.876736 15 H 3.885443 5.386072 6.245244 5.900782 6.857129 16 H 3.400842 4.647063 5.705100 5.487585 6.522291 17 H 2.147784 2.691135 3.840580 4.036057 5.074248 18 H 3.104352 2.160144 1.092578 2.140280 2.477522 19 H 3.458305 2.144995 1.091795 2.174014 2.462772 20 Br 2.916815 2.019929 2.912380 4.309654 5.040053 21 H 2.105237 1.087442 2.156039 3.096671 3.981205 6 7 8 9 10 6 H 0.000000 7 H 1.761790 0.000000 8 C 3.453148 3.618658 0.000000 9 C 4.353924 4.284530 1.392214 0.000000 10 C 4.864877 4.279417 2.409103 1.388962 0.000000 11 C 4.615362 3.601290 2.774910 2.405208 1.393583 12 C 3.778838 2.779123 2.402070 2.778146 2.410879 13 H 4.097118 2.806826 3.385670 3.861858 3.391069 14 H 5.401091 4.137756 3.858476 3.388186 2.151018 15 H 5.775794 5.158984 3.392480 2.148878 1.083430 16 H 4.995974 5.167220 2.147048 1.083515 2.148727 17 H 3.537459 4.170719 1.084544 2.146641 3.389132 18 H 3.069439 2.479147 4.356836 5.444765 5.572122 19 H 2.580158 3.084218 4.323293 5.606910 6.130573 20 Br 4.790735 4.538767 3.935553 5.079067 5.400574 21 H 3.019584 3.616623 2.526280 3.917356 4.735852 11 12 13 14 15 11 C 0.000000 12 C 1.387459 0.000000 13 H 2.142821 1.083868 0.000000 14 H 1.083596 2.143127 2.463439 0.000000 15 H 2.152415 3.392577 4.284848 2.479857 0.000000 16 H 3.390065 3.861632 4.945313 4.287400 2.479145 17 H 3.859420 3.386834 4.284327 4.942972 4.284823 18 H 4.660054 3.331829 2.850282 5.190550 6.598146 19 H 5.559188 4.266335 4.162301 6.311778 7.190642 20 Br 4.705841 3.449150 3.259054 5.372490 6.430877 21 H 4.525621 3.398646 3.780204 5.490464 5.796495 16 17 18 19 20 16 H 0.000000 17 H 2.466447 0.000000 18 H 6.405939 4.707412 0.000000 19 H 6.382793 4.262421 1.744731 0.000000 20 Br 5.944853 4.132982 2.837704 3.217595 0.000000 21 H 4.578120 2.253865 2.990464 2.296946 2.470960 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4092559 0.5897961 0.4946536 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 743.0570705553 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.16D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.000417 0.000472 -0.000162 Rot= 1.000000 0.000046 0.000010 0.000121 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) = -2923.83179996 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003180589 0.003089592 -0.003373430 2 6 -0.005858975 -0.004678043 0.006717872 3 6 0.005673034 0.002046890 -0.007715362 4 6 -0.002994096 -0.000453513 0.004369194 5 1 0.000002492 -0.000000788 -0.000002098 6 1 0.000002624 -0.000001970 -0.000001984 7 1 0.000000212 0.000000681 -0.000004733 8 6 -0.000003124 -0.000003421 0.000000143 9 6 -0.000000230 0.000004847 0.000005926 10 6 0.000001790 0.000002490 -0.000002295 11 6 -0.000002538 -0.000002917 -0.000002102 12 6 -0.000001088 0.000000545 0.000002235 13 1 -0.000001201 -0.000000540 0.000001268 14 1 -0.000002147 0.000001569 -0.000000933 15 1 -0.000001240 0.000001764 -0.000000304 16 1 -0.000000669 0.000000066 0.000001219 17 1 -0.000000886 -0.000000235 0.000000584 18 1 -0.000000376 -0.000001312 -0.000002849 19 1 0.000004580 -0.000001957 0.000000764 20 35 0.000000440 -0.000004520 0.000004019 21 1 0.000000809 0.000000773 0.000002864 ------------------------------------------------------------------- Cartesian Forces: Max 0.007715362 RMS 0.002017949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004880763 RMS 0.000805553 Search for a local minimum. Step number 4 out of a maximum of 115 on scan point 56 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.48D-08 DEPred=-7.41D-08 R= 8.75D-01 Trust test= 8.75D-01 RLast= 3.62D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00258 0.00319 0.01379 0.01684 0.01887 Eigenvalues --- 0.02063 0.02180 0.02239 0.02312 0.02582 Eigenvalues --- 0.02726 0.02859 0.03573 0.04127 0.05221 Eigenvalues --- 0.05276 0.05493 0.07478 0.10071 0.11002 Eigenvalues --- 0.11785 0.12334 0.12608 0.13188 0.14394 Eigenvalues --- 0.14560 0.15699 0.15823 0.16089 0.17011 Eigenvalues --- 0.20143 0.20966 0.21680 0.22060 0.22708 Eigenvalues --- 0.24277 0.27779 0.30242 0.31543 0.33326 Eigenvalues --- 0.33710 0.34106 0.34575 0.34958 0.35226 Eigenvalues --- 0.35415 0.35569 0.35580 0.35645 0.35692 Eigenvalues --- 0.36095 0.42370 0.42456 0.44819 0.47231 Eigenvalues --- 0.485191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-7.00008885D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.79016 0.19901 0.01083 Iteration 1 RMS(Cart)= 0.00024261 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83693 0.00000 0.00001 -0.00000 0.00000 2.83694 R2 2.63550 0.00000 0.00001 0.00000 0.00001 2.63551 R3 2.64271 -0.00000 -0.00000 -0.00001 -0.00001 2.64270 R4 2.91337 -0.00001 -0.00002 -0.00000 -0.00002 2.91335 R5 3.81711 -0.00000 -0.00001 -0.00001 -0.00001 3.81710 R6 2.05497 0.00000 -0.00000 0.00000 0.00000 2.05497 R7 2.89652 -0.00000 -0.00000 0.00000 0.00000 2.89652 R8 2.06467 -0.00000 0.00000 0.00000 0.00000 2.06467 R9 2.06319 0.00000 -0.00000 0.00000 -0.00000 2.06319 R10 2.06420 0.00000 -0.00000 0.00000 0.00000 2.06420 R11 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R12 2.05864 0.00000 0.00000 0.00000 0.00000 2.05864 R13 2.63090 -0.00000 -0.00001 -0.00001 -0.00001 2.63089 R14 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R15 2.62476 0.00000 0.00000 0.00001 0.00001 2.62477 R16 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R17 2.63349 -0.00000 -0.00000 -0.00001 -0.00001 2.63348 R18 2.04739 -0.00000 -0.00000 0.00000 -0.00000 2.04738 R19 2.62192 0.00000 0.00000 0.00000 0.00001 2.62192 R20 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 R21 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 A1 2.08366 -0.00000 -0.00001 -0.00001 -0.00001 2.08365 A2 2.12882 0.00000 0.00001 -0.00000 0.00001 2.12883 A3 2.07054 0.00000 -0.00001 0.00001 -0.00000 2.07054 A4 2.05522 0.00002 0.00006 -0.00004 0.00001 2.05523 A5 1.93741 -0.00176 -0.00002 0.00001 -0.00001 1.93740 A6 1.88072 0.00179 -0.00000 0.00001 0.00001 1.88073 A7 1.90196 -0.00015 -0.00000 -0.00001 -0.00001 1.90194 A8 1.90163 0.00018 -0.00003 0.00004 0.00001 1.90164 A9 1.76389 -0.00002 -0.00001 -0.00000 -0.00001 1.76388 A10 2.00429 0.00004 -0.00004 0.00003 -0.00001 2.00428 A11 1.90206 -0.00006 -0.00001 -0.00001 -0.00002 1.90204 A12 1.88243 0.00007 0.00004 -0.00000 0.00004 1.88247 A13 1.88580 0.00187 -0.00001 -0.00001 -0.00002 1.88577 A14 1.93268 -0.00190 0.00003 -0.00001 0.00001 1.93269 A15 1.85037 -0.00002 -0.00000 0.00000 -0.00000 1.85037 A16 1.91044 -0.00000 0.00002 -0.00002 0.00000 1.91044 A17 1.95745 0.00000 0.00001 0.00002 0.00003 1.95748 A18 1.94973 -0.00000 -0.00003 0.00001 -0.00003 1.94970 A19 1.87768 -0.00000 -0.00001 0.00001 0.00001 1.87769 A20 1.88697 0.00000 0.00001 -0.00001 -0.00000 1.88697 A21 1.87882 0.00000 0.00000 -0.00001 -0.00001 1.87881 A22 2.10858 -0.00000 0.00001 -0.00001 -0.00000 2.10857 A23 2.08645 0.00000 0.00000 0.00000 0.00000 2.08646 A24 2.08816 -0.00000 -0.00001 0.00000 -0.00000 2.08816 A25 2.09516 0.00000 0.00000 0.00000 0.00000 2.09517 A26 2.09021 -0.00000 -0.00000 0.00000 -0.00000 2.09021 A27 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A28 2.08787 0.00000 -0.00000 0.00000 0.00000 2.08788 A29 2.09816 0.00000 0.00000 -0.00000 0.00000 2.09816 A30 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A31 2.09789 -0.00000 0.00000 -0.00001 -0.00000 2.09788 A32 2.09460 0.00000 0.00001 -0.00000 0.00000 2.09460 A33 2.09069 0.00000 -0.00001 0.00001 0.00000 2.09069 A34 2.10626 0.00000 0.00000 -0.00000 0.00000 2.10626 A35 2.08696 -0.00000 0.00001 -0.00001 0.00000 2.08696 A36 2.08981 0.00000 -0.00001 0.00001 -0.00000 2.08981 D1 2.05436 0.00121 0.00031 0.00004 0.00035 2.05471 D2 -2.01998 -0.00064 0.00033 -0.00000 0.00033 -2.01964 D3 -0.10354 -0.00057 0.00031 0.00001 0.00032 -0.10322 D4 -1.06742 0.00121 0.00030 0.00005 0.00034 -1.06707 D5 1.14143 -0.00063 0.00032 0.00000 0.00033 1.14176 D6 3.05787 -0.00057 0.00030 0.00001 0.00032 3.05818 D7 -3.10913 0.00000 -0.00003 0.00001 -0.00002 -3.10916 D8 0.03333 0.00000 -0.00003 0.00002 -0.00001 0.03332 D9 0.01331 -0.00000 -0.00002 0.00000 -0.00002 0.01329 D10 -3.12742 -0.00000 -0.00002 0.00002 -0.00000 -3.12742 D11 3.11150 -0.00000 0.00002 -0.00001 0.00002 3.11152 D12 -0.04855 -0.00000 0.00002 0.00002 0.00005 -0.04850 D13 -0.01042 0.00000 0.00001 -0.00000 0.00001 -0.01041 D14 3.11272 0.00000 0.00001 0.00003 0.00004 3.11276 D15 -0.52360 -0.00488 0.00000 0.00000 -0.00000 -0.52360 D16 1.59431 -0.00247 -0.00005 -0.00001 -0.00005 1.59425 D17 -2.68753 -0.00249 -0.00004 -0.00001 -0.00004 -2.68757 D18 -2.74954 -0.00229 -0.00001 0.00002 0.00001 -2.74953 D19 -0.63163 0.00012 -0.00006 0.00002 -0.00004 -0.63167 D20 1.36972 0.00010 -0.00005 0.00002 -0.00003 1.36969 D21 1.62375 -0.00228 0.00001 0.00002 0.00003 1.62378 D22 -2.54153 0.00013 -0.00004 0.00001 -0.00002 -2.54155 D23 -0.54018 0.00011 -0.00003 0.00001 -0.00001 -0.54019 D24 -3.07074 0.00090 -0.00011 0.00002 -0.00009 -3.07083 D25 -0.98810 0.00091 -0.00010 0.00004 -0.00007 -0.98816 D26 1.12307 0.00091 -0.00011 0.00004 -0.00007 1.12300 D27 1.08568 -0.00044 -0.00006 0.00002 -0.00004 1.08564 D28 -3.11486 -0.00044 -0.00005 0.00003 -0.00002 -3.11487 D29 -1.00369 -0.00044 -0.00006 0.00004 -0.00002 -1.00371 D30 -0.93369 -0.00047 -0.00007 0.00003 -0.00003 -0.93372 D31 1.14896 -0.00046 -0.00006 0.00005 -0.00001 1.14895 D32 -3.02306 -0.00046 -0.00007 0.00005 -0.00002 -3.02308 D33 -0.00724 0.00000 0.00001 -0.00000 0.00001 -0.00723 D34 3.14071 -0.00000 0.00000 -0.00001 -0.00001 3.14070 D35 3.13349 -0.00000 0.00001 -0.00002 -0.00001 3.13348 D36 -0.00175 -0.00000 0.00000 -0.00003 -0.00003 -0.00178 D37 -0.00196 0.00000 0.00000 0.00001 0.00001 -0.00195 D38 -3.13634 -0.00000 -0.00000 -0.00000 -0.00001 -3.13634 D39 3.13325 0.00000 0.00001 0.00002 0.00002 3.13328 D40 -0.00112 0.00000 0.00000 0.00001 0.00001 -0.00112 D41 0.00482 -0.00000 -0.00001 -0.00001 -0.00002 0.00480 D42 -3.13191 -0.00000 -0.00001 0.00000 -0.00001 -3.13193 D43 3.13919 -0.00000 -0.00000 0.00000 0.00000 3.13920 D44 0.00246 0.00000 -0.00000 0.00001 0.00001 0.00247 D45 0.00147 0.00000 -0.00000 0.00000 0.00000 0.00147 D46 -3.12164 -0.00000 -0.00000 -0.00002 -0.00002 -3.12167 D47 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D48 0.01510 -0.00000 0.00000 -0.00003 -0.00003 0.01507 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000731 0.001800 YES RMS Displacement 0.000243 0.001200 YES Predicted change in Energy=-1.160546D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5012 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3946 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3985 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5417 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0199 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0874 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5328 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0926 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0918 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0923 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0932 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0894 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3922 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.389 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3936 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3875 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0839 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.3852 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.9723 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.633 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.7553 -DE/DX = 0.0 ! ! A5 A(1,2,20) 111.0056 -DE/DX = -0.0018 ! ! A6 A(1,2,21) 107.7571 -DE/DX = 0.0018 ! ! A7 A(3,2,20) 108.9741 -DE/DX = -0.0001 ! ! A8 A(3,2,21) 108.9555 -DE/DX = 0.0002 ! ! A9 A(20,2,21) 101.0632 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.8376 -DE/DX = 0.0 ! ! A11 A(2,3,18) 108.9802 -DE/DX = -0.0001 ! ! A12 A(2,3,19) 107.855 -DE/DX = 0.0001 ! ! A13 A(4,3,18) 108.0483 -DE/DX = 0.0019 ! ! A14 A(4,3,19) 110.7343 -DE/DX = -0.0019 ! ! A15 A(18,3,19) 106.0185 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.4603 -DE/DX = 0.0 ! ! A17 A(3,4,6) 112.1538 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.7111 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.583 -DE/DX = 0.0 ! ! A20 A(5,4,7) 108.1155 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.6485 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.8125 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.545 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.6425 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.0439 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7605 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.1946 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.6264 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2156 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1567 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.2001 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0119 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.7874 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6799 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.5742 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.7374 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 117.7062 -DE/DX = 0.0012 ! ! D2 D(8,1,2,20) -115.7361 -DE/DX = -0.0006 ! ! D3 D(8,1,2,21) -5.9324 -DE/DX = -0.0006 ! ! D4 D(12,1,2,3) -61.1585 -DE/DX = 0.0012 ! ! D5 D(12,1,2,20) 65.3993 -DE/DX = -0.0006 ! ! D6 D(12,1,2,21) 175.2029 -DE/DX = -0.0006 ! ! D7 D(2,1,8,9) -178.1402 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.9095 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.7625 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.1878 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 178.2758 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -2.7815 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.5971 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 178.3456 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -30.0002 -DE/DX = -0.0049 ! ! D16 D(1,2,3,18) 91.347 -DE/DX = -0.0025 ! ! D17 D(1,2,3,19) -153.9842 -DE/DX = -0.0025 ! ! D18 D(20,2,3,4) -157.537 -DE/DX = -0.0023 ! ! D19 D(20,2,3,18) -36.1898 -DE/DX = 0.0001 ! ! D20 D(20,2,3,19) 78.479 -DE/DX = 0.0001 ! ! D21 D(21,2,3,4) 93.0339 -DE/DX = -0.0023 ! ! D22 D(21,2,3,18) -145.6189 -DE/DX = 0.0001 ! ! D23 D(21,2,3,19) -30.9501 -DE/DX = 0.0001 ! ! D24 D(2,3,4,5) -175.9405 -DE/DX = 0.0009 ! ! D25 D(2,3,4,6) -56.6137 -DE/DX = 0.0009 ! ! D26 D(2,3,4,7) 64.3473 -DE/DX = 0.0009 ! ! D27 D(18,3,4,5) 62.205 -DE/DX = -0.0004 ! ! D28 D(18,3,4,6) -178.4682 -DE/DX = -0.0004 ! ! D29 D(18,3,4,7) -57.5072 -DE/DX = -0.0004 ! ! D30 D(19,3,4,5) -53.4964 -DE/DX = -0.0005 ! ! D31 D(19,3,4,6) 65.8305 -DE/DX = -0.0005 ! ! D32 D(19,3,4,7) -173.2086 -DE/DX = -0.0005 ! ! D33 D(1,8,9,10) -0.4145 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.9494 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.5357 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.1003 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.1124 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.6989 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.522 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) -0.0644 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.2759 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.4455 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.8626 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.1412 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) 0.084 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.857 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.806 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.865 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01587853 RMS(Int)= 0.00824322 Iteration 2 RMS(Cart)= 0.00020961 RMS(Int)= 0.00824229 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00824229 Iteration 1 RMS(Cart)= 0.01030728 RMS(Int)= 0.00536202 Iteration 2 RMS(Cart)= 0.00669976 RMS(Int)= 0.00593917 Iteration 3 RMS(Cart)= 0.00435644 RMS(Int)= 0.00682197 Iteration 4 RMS(Cart)= 0.00283355 RMS(Int)= 0.00753956 Iteration 5 RMS(Cart)= 0.00184340 RMS(Int)= 0.00805058 Iteration 6 RMS(Cart)= 0.00119943 RMS(Int)= 0.00839824 Iteration 7 RMS(Cart)= 0.00078050 RMS(Int)= 0.00863009 Iteration 8 RMS(Cart)= 0.00050792 RMS(Int)= 0.00878315 Iteration 9 RMS(Cart)= 0.00033055 RMS(Int)= 0.00888363 Iteration 10 RMS(Cart)= 0.00021513 RMS(Int)= 0.00894938 Iteration 11 RMS(Cart)= 0.00014001 RMS(Int)= 0.00899232 Iteration 12 RMS(Cart)= 0.00009112 RMS(Int)= 0.00902033 Iteration 13 RMS(Cart)= 0.00005931 RMS(Int)= 0.00903859 Iteration 14 RMS(Cart)= 0.00003860 RMS(Int)= 0.00905048 Iteration 15 RMS(Cart)= 0.00002512 RMS(Int)= 0.00905822 Iteration 16 RMS(Cart)= 0.00001635 RMS(Int)= 0.00906327 Iteration 17 RMS(Cart)= 0.00001064 RMS(Int)= 0.00906655 Iteration 18 RMS(Cart)= 0.00000693 RMS(Int)= 0.00906869 Iteration 19 RMS(Cart)= 0.00000451 RMS(Int)= 0.00907008 Iteration 20 RMS(Cart)= 0.00000293 RMS(Int)= 0.00907098 Iteration 21 RMS(Cart)= 0.00000191 RMS(Int)= 0.00907157 Iteration 22 RMS(Cart)= 0.00000124 RMS(Int)= 0.00907195 Iteration 23 RMS(Cart)= 0.00000081 RMS(Int)= 0.00907220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216841 0.452837 -0.251383 2 6 0 0.601068 1.337595 0.898976 3 6 0 1.819602 0.921722 1.747045 4 6 0 2.147010 -0.575415 1.708395 5 1 0 2.986965 -0.781421 2.375687 6 1 0 1.305065 -1.190396 2.037735 7 1 0 2.422507 -0.902032 0.706035 8 6 0 -1.019318 -0.192697 -0.235036 9 6 0 -1.389856 -1.049955 -1.267544 10 6 0 -0.528515 -1.265044 -2.335777 11 6 0 0.704660 -0.616712 -2.367757 12 6 0 1.072629 0.234443 -1.335668 13 1 0 2.025557 0.749208 -1.377202 14 1 0 1.377686 -0.772993 -3.202521 15 1 0 -0.816077 -1.927810 -3.143169 16 1 0 -2.354083 -1.543265 -1.237117 17 1 0 -1.700066 -0.023603 0.592165 18 1 0 2.708982 1.429765 1.366504 19 1 0 1.665582 1.300020 2.759638 20 35 0 0.788295 3.280412 0.378648 21 1 0 -0.274976 1.376370 1.542174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501251 0.000000 3 C 2.604306 1.541751 0.000000 4 C 2.936594 2.589344 1.533006 0.000000 5 H 4.012291 3.516164 2.158385 1.092356 0.000000 6 H 3.020681 2.860616 2.193238 1.093406 1.763593 7 H 2.759942 2.893233 2.184782 1.089634 1.766606 8 C 1.394658 2.500686 3.637312 3.734840 4.817964 9 C 2.423312 3.789193 4.824507 4.646592 5.701035 10 C 2.802029 4.302710 5.192787 4.897893 5.898338 11 C 2.420938 3.808096 4.532270 4.324014 5.266527 12 C 1.398478 2.536326 3.245526 3.328135 4.297768 13 H 2.150989 2.748883 3.135777 3.360103 4.165490 14 H 3.399916 4.677606 5.250291 4.974736 5.805709 15 H 3.885463 5.386103 6.243463 5.843504 6.799640 16 H 3.400845 4.647061 5.692191 5.465585 6.493039 17 H 2.147814 2.691136 3.823016 4.043570 5.071834 18 H 3.127733 2.161106 1.092665 2.110320 2.446440 19 H 3.447147 2.143984 1.091869 2.203212 2.495170 20 Br 2.952741 2.019983 2.915394 4.299039 5.031978 21 H 2.076450 1.087502 2.153122 3.114982 3.998884 6 7 8 9 10 6 H 0.000000 7 H 1.762173 0.000000 8 C 3.400537 3.637984 0.000000 9 C 4.266989 4.295464 1.392215 0.000000 10 C 4.742911 4.253579 2.409134 1.388990 0.000000 11 C 4.483075 3.532790 2.774957 2.405237 1.393585 12 C 3.669338 2.698573 2.402099 2.778156 2.410880 13 H 3.992865 2.687758 3.385704 3.861871 3.391070 14 H 5.257355 4.047854 3.858541 3.388234 2.151037 15 H 5.646662 5.133909 3.392515 2.148911 1.083436 16 H 4.923266 5.196426 2.147044 1.083521 2.148758 17 H 3.532972 4.216659 1.084561 2.146660 3.389182 18 H 3.047422 2.440402 4.370072 5.466963 5.608054 19 H 2.617879 3.104715 4.290101 5.574610 6.112027 20 Br 4.796639 4.502295 3.963150 5.119215 5.455571 21 H 3.054571 3.628589 2.484853 3.876148 4.698921 11 12 13 14 15 11 C 0.000000 12 C 1.387471 0.000000 13 H 2.142826 1.083872 0.000000 14 H 1.083613 2.143158 2.463457 0.000000 15 H 2.152413 3.392582 4.284851 2.479863 0.000000 16 H 3.390097 3.861647 4.945332 4.287451 2.479188 17 H 3.859486 3.386882 4.284380 4.943054 4.284876 18 H 4.706387 3.377599 2.908290 5.244090 6.636000 19 H 5.557645 4.273006 4.188846 6.318830 7.170820 20 Br 4.768366 3.506801 3.319762 5.440794 6.488665 21 H 4.496624 3.376686 3.769422 5.464722 5.758718 16 17 18 19 20 16 H 0.000000 17 H 2.466452 0.000000 18 H 6.422802 4.706547 0.000000 19 H 6.341612 4.216338 1.745377 0.000000 20 Br 5.979389 4.141744 2.844256 3.218804 0.000000 21 H 4.535572 2.212086 2.989601 2.292120 2.471783 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4349928 0.5787544 0.4900899 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 741.6655864543 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.14D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.007843 0.022684 0.024955 Rot= 0.999998 -0.001509 -0.000394 0.001045 Ang= -0.22 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82971153 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005413631 0.005616424 -0.006523287 2 6 -0.010390218 -0.007497362 0.009909849 3 6 0.009845910 0.003004998 -0.012821975 4 6 -0.005194891 -0.001854240 0.008333196 5 1 0.000034368 -0.000010179 0.000069510 6 1 0.000361742 -0.000521658 -0.000140933 7 1 -0.000117868 0.000642912 0.000595312 8 6 0.000010605 0.000125449 -0.000108068 9 6 0.000071329 -0.000066185 0.000133438 10 6 0.000099760 0.000047686 0.000028707 11 6 0.000109085 -0.000017645 -0.000214152 12 6 -0.000607006 0.000154126 -0.000584222 13 1 -0.000001048 0.000090192 -0.000013236 14 1 -0.000025341 -0.000032242 -0.000026298 15 1 -0.000003174 0.000008557 0.000004491 16 1 0.000012475 0.000006947 0.000017166 17 1 -0.000049411 0.000020350 -0.000023230 18 1 -0.000899560 0.003027327 0.000524434 19 1 0.000472083 -0.002950610 0.000513455 20 35 -0.000150630 -0.002237375 -0.001552703 21 1 0.001008158 0.002442527 0.001878544 ------------------------------------------------------------------- Cartesian Forces: Max 0.012821975 RMS 0.003508485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009031526 RMS 0.001734460 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 57 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00257 0.00319 0.01379 0.01684 0.01887 Eigenvalues --- 0.02063 0.02180 0.02238 0.02312 0.02582 Eigenvalues --- 0.02725 0.02860 0.03581 0.04127 0.05213 Eigenvalues --- 0.05264 0.05495 0.07476 0.10026 0.11001 Eigenvalues --- 0.11800 0.12349 0.12607 0.13205 0.14369 Eigenvalues --- 0.14547 0.15698 0.15820 0.16094 0.17025 Eigenvalues --- 0.20133 0.20939 0.21674 0.22060 0.22711 Eigenvalues --- 0.24279 0.27772 0.30225 0.31545 0.33328 Eigenvalues --- 0.33711 0.34111 0.34574 0.34959 0.35230 Eigenvalues --- 0.35415 0.35569 0.35581 0.35648 0.35700 Eigenvalues --- 0.36127 0.42371 0.42457 0.44821 0.47231 Eigenvalues --- 0.485191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.18713896D-03 EMin= 2.57424450D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02949182 RMS(Int)= 0.00054774 Iteration 2 RMS(Cart)= 0.00065964 RMS(Int)= 0.00012402 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00012402 Iteration 1 RMS(Cart)= 0.00000438 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000285 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000295 Iteration 4 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000326 Iteration 5 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83695 0.00081 0.00000 0.00121 0.00121 2.83816 R2 2.63552 -0.00007 0.00000 0.00016 0.00016 2.63568 R3 2.64274 0.00028 0.00000 -0.00004 -0.00004 2.64270 R4 2.91349 0.00158 0.00000 0.00738 0.00738 2.92087 R5 3.81721 -0.00177 0.00000 -0.00215 -0.00215 3.81506 R6 2.05508 0.00039 0.00000 -0.00054 -0.00054 2.05454 R7 2.89696 0.00043 0.00000 -0.00070 -0.00070 2.89626 R8 2.06484 0.00049 0.00000 -0.00088 -0.00088 2.06396 R9 2.06333 -0.00061 0.00000 -0.00021 -0.00021 2.06313 R10 2.06425 0.00007 0.00000 0.00004 0.00004 2.06430 R11 2.06624 -0.00003 0.00000 -0.00081 -0.00081 2.06543 R12 2.05911 -0.00077 0.00000 -0.00066 -0.00066 2.05845 R13 2.63090 -0.00005 0.00000 0.00008 0.00008 2.63098 R14 2.04952 0.00002 0.00000 -0.00001 -0.00001 2.04952 R15 2.62481 0.00004 0.00000 -0.00016 -0.00016 2.62465 R16 2.04756 -0.00001 0.00000 0.00000 0.00000 2.04756 R17 2.63349 -0.00012 0.00000 -0.00006 -0.00006 2.63344 R18 2.04740 -0.00001 0.00000 -0.00002 -0.00002 2.04738 R19 2.62194 0.00005 0.00000 -0.00002 -0.00002 2.62192 R20 2.04773 0.00001 0.00000 -0.00003 -0.00003 2.04770 R21 2.04822 0.00004 0.00000 -0.00004 -0.00004 2.04818 A1 2.08364 -0.00029 0.00000 -0.00188 -0.00188 2.08176 A2 2.12884 0.00054 0.00000 0.00238 0.00238 2.13122 A3 2.07054 -0.00025 0.00000 -0.00049 -0.00049 2.07005 A4 2.05422 0.00311 0.00000 0.00570 0.00540 2.05961 A5 1.97488 -0.00652 0.00000 -0.03592 -0.03584 1.93904 A6 1.84216 0.00418 0.00000 0.03214 0.03207 1.87423 A7 1.90485 0.00095 0.00000 0.00193 0.00170 1.90655 A8 1.89754 -0.00216 0.00000 0.00100 0.00061 1.89815 A9 1.76473 0.00028 0.00000 -0.00321 -0.00291 1.76182 A10 2.00244 0.00308 0.00000 0.01034 0.01003 2.01246 A11 1.90321 -0.00237 0.00000 -0.00228 -0.00282 1.90039 A12 1.88093 0.00078 0.00000 0.00081 0.00064 1.88157 A13 1.84571 0.00415 0.00000 0.03408 0.03403 1.87973 A14 1.97346 -0.00596 0.00000 -0.04024 -0.04007 1.93339 A15 1.85116 0.00018 0.00000 -0.00217 -0.00180 1.84936 A16 1.91028 -0.00009 0.00000 -0.00142 -0.00142 1.90886 A17 1.95761 0.00111 0.00000 0.00208 0.00207 1.95968 A18 1.94973 -0.00080 0.00000 -0.00004 -0.00004 1.94968 A19 1.87762 -0.00034 0.00000 0.00057 0.00057 1.87818 A20 1.88704 0.00021 0.00000 -0.00067 -0.00067 1.88638 A21 1.87882 -0.00010 0.00000 -0.00056 -0.00056 1.87826 A22 2.10856 0.00006 0.00000 0.00026 0.00026 2.10882 A23 2.08646 0.00000 0.00000 0.00011 0.00011 2.08657 A24 2.08816 -0.00006 0.00000 -0.00037 -0.00037 2.08779 A25 2.09517 0.00010 0.00000 0.00005 0.00004 2.09522 A26 2.09020 -0.00006 0.00000 -0.00008 -0.00008 2.09012 A27 2.09779 -0.00003 0.00000 0.00003 0.00003 2.09782 A28 2.08788 0.00002 0.00000 -0.00020 -0.00020 2.08768 A29 2.09816 -0.00001 0.00000 0.00005 0.00005 2.09821 A30 2.09712 -0.00001 0.00000 0.00015 0.00015 2.09727 A31 2.09787 -0.00016 0.00000 0.00012 0.00012 2.09799 A32 2.09461 0.00003 0.00000 0.00002 0.00002 2.09462 A33 2.09069 0.00013 0.00000 -0.00014 -0.00014 2.09056 A34 2.10627 0.00023 0.00000 0.00026 0.00026 2.10653 A35 2.08697 -0.00015 0.00000 -0.00037 -0.00037 2.08660 A36 2.08980 -0.00009 0.00000 0.00008 0.00008 2.08988 D1 2.02887 0.00138 0.00000 -0.01493 -0.01489 2.01397 D2 -2.00554 -0.00083 0.00000 -0.04309 -0.04284 -2.04838 D3 -0.09151 -0.00111 0.00000 -0.04518 -0.04547 -0.13698 D4 -1.09292 0.00119 0.00000 -0.01561 -0.01558 -1.10850 D5 1.15586 -0.00101 0.00000 -0.04378 -0.04353 1.11233 D6 3.06989 -0.00130 0.00000 -0.04587 -0.04616 3.02374 D7 -3.10916 -0.00001 0.00000 0.00029 0.00029 -3.10887 D8 0.03332 -0.00008 0.00000 0.00037 0.00037 0.03369 D9 0.01329 0.00018 0.00000 0.00098 0.00098 0.01427 D10 -3.12742 0.00011 0.00000 0.00107 0.00107 -3.12635 D11 3.11152 0.00005 0.00000 0.00033 0.00033 3.11185 D12 -0.04850 0.00005 0.00000 -0.00167 -0.00167 -0.05017 D13 -0.01041 -0.00013 0.00000 -0.00033 -0.00033 -0.01074 D14 3.11276 -0.00013 0.00000 -0.00233 -0.00233 3.11042 D15 -0.41888 -0.00903 0.00000 0.00000 0.00000 -0.41888 D16 1.64710 -0.00345 0.00000 0.04843 0.04838 1.69548 D17 -2.63401 -0.00404 0.00000 0.04514 0.04517 -2.58885 D18 -2.70021 -0.00334 0.00000 0.04499 0.04504 -2.65516 D19 -0.63423 0.00223 0.00000 0.09342 0.09343 -0.54080 D20 1.36785 0.00165 0.00000 0.09013 0.09021 1.45806 D21 1.67269 -0.00308 0.00000 0.04731 0.04731 1.72000 D22 -2.54452 0.00250 0.00000 0.09575 0.09569 -2.44882 D23 -0.54244 0.00191 0.00000 0.09246 0.09248 -0.44996 D24 -3.09028 0.00093 0.00000 0.01699 0.01709 -3.07319 D25 -1.00772 0.00115 0.00000 0.01808 0.01817 -0.98955 D26 1.10356 0.00123 0.00000 0.01879 0.01888 1.12244 D27 1.09480 -0.00083 0.00000 -0.01007 -0.01033 1.08447 D28 -3.10582 -0.00061 0.00000 -0.00899 -0.00925 -3.11507 D29 -0.99455 -0.00053 0.00000 -0.00828 -0.00854 -1.00309 D30 -0.92340 -0.00048 0.00000 -0.00736 -0.00718 -0.93058 D31 1.15916 -0.00027 0.00000 -0.00627 -0.00610 1.15306 D32 -3.01275 -0.00019 0.00000 -0.00556 -0.00539 -3.01814 D33 -0.00723 -0.00011 0.00000 -0.00080 -0.00080 -0.00803 D34 3.14070 -0.00007 0.00000 0.00018 0.00018 3.14088 D35 3.13348 -0.00004 0.00000 -0.00088 -0.00088 3.13260 D36 -0.00178 -0.00000 0.00000 0.00010 0.00010 -0.00168 D37 -0.00195 -0.00001 0.00000 -0.00005 -0.00005 -0.00201 D38 -3.13634 0.00003 0.00000 0.00081 0.00081 -3.13553 D39 3.13328 -0.00005 0.00000 -0.00104 -0.00104 3.13224 D40 -0.00112 -0.00001 0.00000 -0.00018 -0.00018 -0.00129 D41 0.00480 0.00006 0.00000 0.00070 0.00070 0.00550 D42 -3.13193 0.00005 0.00000 0.00092 0.00092 -3.13101 D43 3.13920 0.00001 0.00000 -0.00016 -0.00017 3.13903 D44 0.00247 0.00000 0.00000 0.00006 0.00006 0.00253 D45 0.00147 0.00002 0.00000 -0.00050 -0.00050 0.00097 D46 -3.12167 0.00002 0.00000 0.00151 0.00151 -3.12016 D47 3.13821 0.00003 0.00000 -0.00072 -0.00072 3.13748 D48 0.01507 0.00003 0.00000 0.00129 0.00129 0.01635 Item Value Threshold Converged? Maximum Force 0.003317 0.000450 NO RMS Force 0.000889 0.000300 NO Maximum Displacement 0.143098 0.001800 NO RMS Displacement 0.029308 0.001200 NO Predicted change in Energy=-6.277340D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215680 0.451482 -0.256266 2 6 0 0.601770 1.332637 0.897067 3 6 0 1.819105 0.915587 1.753347 4 6 0 2.157009 -0.579110 1.727521 5 1 0 2.982957 -0.775763 2.414855 6 1 0 1.313073 -1.200198 2.038368 7 1 0 2.459006 -0.906801 0.733557 8 6 0 -1.016246 -0.202058 -0.232739 9 6 0 -1.390292 -1.056788 -1.266135 10 6 0 -0.537322 -1.260744 -2.343122 11 6 0 0.690964 -0.603684 -2.382860 12 6 0 1.062746 0.244295 -1.349534 13 1 0 2.011021 0.766966 -1.397682 14 1 0 1.357186 -0.750459 -3.224756 15 1 0 -0.827985 -1.920909 -3.151520 16 1 0 -2.351221 -1.556102 -1.229822 17 1 0 -1.691212 -0.041311 0.600837 18 1 0 2.699233 1.461067 1.405888 19 1 0 1.640065 1.254526 2.775602 20 35 0 0.831442 3.248356 0.302924 21 1 0 -0.267419 1.420037 1.544299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501891 0.000000 3 C 2.612453 1.545656 0.000000 4 C 2.960792 2.600616 1.532634 0.000000 5 H 4.037182 3.524072 2.157037 1.092379 0.000000 6 H 3.032764 2.867712 2.194048 1.092979 1.763633 7 H 2.803069 2.913957 2.184157 1.089287 1.765916 8 C 1.394744 2.499946 3.637703 3.748911 4.830375 9 C 2.423604 3.789077 4.827811 4.666207 5.723108 10 C 2.802445 4.303717 5.202906 4.928913 5.938512 11 C 2.421089 3.809884 4.548527 4.364072 5.319861 12 C 1.398457 2.538544 3.263523 3.368037 4.347224 13 H 2.150723 2.751698 3.160364 3.405895 4.226122 14 H 3.399946 4.679676 5.269781 5.019375 5.869326 15 H 3.885868 5.387098 6.253840 5.875002 6.842454 16 H 3.401056 4.646356 5.692114 5.479464 6.507385 17 H 2.147955 2.689471 3.816577 4.045671 5.067341 18 H 3.154370 2.162115 1.092200 2.135364 2.470208 19 H 3.444703 2.147802 1.091760 2.174380 2.460807 20 Br 2.917939 2.018845 2.919078 4.293729 5.028201 21 H 2.100837 1.087215 2.156792 3.147699 4.018003 6 7 8 9 10 6 H 0.000000 7 H 1.761185 0.000000 8 C 3.402930 3.675292 0.000000 9 C 4.271824 4.340318 1.392257 0.000000 10 C 4.756583 4.309202 2.409129 1.388905 0.000000 11 C 4.504454 3.595819 2.774688 2.404995 1.393554 12 C 3.691490 2.759318 2.401806 2.777978 2.410929 13 H 4.020360 2.746701 3.385328 3.861646 3.391094 14 H 5.282488 4.111775 3.858250 3.388018 2.151007 15 H 5.660255 5.189080 3.392518 2.148854 1.083425 16 H 4.922883 5.235908 2.147036 1.083521 2.148698 17 H 3.526364 4.241580 1.084559 2.146469 3.389008 18 H 3.066562 2.473164 4.388151 5.495772 5.651427 19 H 2.583816 3.084144 4.269396 5.555256 6.104829 20 Br 4.799309 4.483274 3.950475 5.092378 5.404356 21 H 3.099627 3.674897 2.519881 3.910759 4.729849 11 12 13 14 15 11 C 0.000000 12 C 1.387463 0.000000 13 H 2.142850 1.083849 0.000000 14 H 1.083598 2.143056 2.463388 0.000000 15 H 2.152470 3.392657 4.284924 2.479977 0.000000 16 H 3.389909 3.861467 4.945095 4.287319 2.479164 17 H 3.859206 3.386710 4.284147 4.942751 4.284651 18 H 4.759302 3.427970 2.969077 5.304225 6.681991 19 H 5.564483 4.286096 4.218012 6.332794 7.162782 20 Br 4.698019 3.436350 3.231217 5.358307 6.434920 21 H 4.520677 3.394993 3.777967 5.485825 5.790239 16 17 18 19 20 16 H 0.000000 17 H 2.466073 0.000000 18 H 6.446499 4.709698 0.000000 19 H 6.314540 4.184042 1.743735 0.000000 20 Br 5.963344 4.156254 2.810618 3.277708 0.000000 21 H 4.571146 2.247853 2.970162 2.276400 2.468048 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4158725 0.5885095 0.4949970 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 743.0740545502 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.12D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.003804 -0.007849 -0.027765 Rot= 0.999969 0.005766 0.000559 0.005368 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83034919 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003568151 0.002978726 -0.003521887 2 6 -0.006727670 -0.004875918 0.007051049 3 6 0.006502141 0.002527248 -0.007979714 4 6 -0.003371344 -0.000820374 0.004307057 5 1 0.000009397 0.000000005 -0.000008510 6 1 -0.000004231 0.000011138 -0.000001045 7 1 0.000018505 -0.000007060 -0.000016523 8 6 0.000019435 -0.000033221 0.000033948 9 6 -0.000008427 0.000005415 0.000001213 10 6 0.000015643 0.000011332 -0.000002300 11 6 -0.000011325 -0.000021565 -0.000001909 12 6 -0.000014854 0.000055285 -0.000000436 13 1 -0.000011456 -0.000018116 -0.000004587 14 1 -0.000001007 -0.000001484 -0.000000953 15 1 0.000001518 -0.000000215 -0.000002509 16 1 -0.000001127 0.000003840 0.000006178 17 1 -0.000005227 0.000002570 0.000001901 18 1 -0.000061130 0.000210497 0.000146485 19 1 -0.000078590 -0.000199946 0.000045787 20 35 0.000091367 -0.000047075 -0.000125974 21 1 0.000070231 0.000218919 0.000072731 ------------------------------------------------------------------- Cartesian Forces: Max 0.007979714 RMS 0.002167227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005054263 RMS 0.000835378 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 57 out of 61 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= -6.38D-04 DEPred=-6.28D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 1.4283D+00 7.2441D-01 Trust test= 1.02D+00 RLast= 2.41D-01 DXMaxT set to 8.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00258 0.00321 0.01329 0.01685 0.01888 Eigenvalues --- 0.02063 0.02180 0.02239 0.02312 0.02581 Eigenvalues --- 0.02726 0.02859 0.03572 0.04124 0.05209 Eigenvalues --- 0.05264 0.05496 0.07497 0.10074 0.11002 Eigenvalues --- 0.11795 0.12339 0.12609 0.13192 0.14388 Eigenvalues --- 0.14559 0.15699 0.15830 0.16121 0.17023 Eigenvalues --- 0.20141 0.20962 0.21680 0.22060 0.22705 Eigenvalues --- 0.24366 0.27787 0.30275 0.31550 0.33354 Eigenvalues --- 0.33711 0.34115 0.34575 0.34960 0.35230 Eigenvalues --- 0.35416 0.35570 0.35581 0.35651 0.35721 Eigenvalues --- 0.36165 0.42370 0.42456 0.44820 0.47231 Eigenvalues --- 0.485191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.19381962D-06 EMin= 2.57627932D-03 Quartic linear search produced a step of 0.08523. Iteration 1 RMS(Cart)= 0.00429794 RMS(Int)= 0.00001505 Iteration 2 RMS(Cart)= 0.00001322 RMS(Int)= 0.00001191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001191 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83816 0.00002 0.00010 -0.00008 0.00002 2.83818 R2 2.63568 -0.00000 0.00001 0.00002 0.00004 2.63572 R3 2.64270 -0.00001 -0.00000 -0.00009 -0.00009 2.64261 R4 2.92087 -0.00004 0.00063 -0.00019 0.00044 2.92130 R5 3.81506 0.00000 -0.00018 0.00177 0.00159 3.81665 R6 2.05454 0.00000 -0.00005 -0.00022 -0.00026 2.05428 R7 2.89626 -0.00002 -0.00006 -0.00003 -0.00009 2.89616 R8 2.06396 0.00001 -0.00007 -0.00022 -0.00029 2.06367 R9 2.06313 -0.00001 -0.00002 0.00019 0.00017 2.06330 R10 2.06430 0.00000 0.00000 -0.00001 -0.00001 2.06429 R11 2.06543 -0.00000 -0.00007 -0.00002 -0.00009 2.06534 R12 2.05845 0.00002 -0.00006 0.00019 0.00014 2.05859 R13 2.63098 -0.00001 0.00001 0.00004 0.00005 2.63103 R14 2.04952 0.00000 -0.00000 0.00001 0.00001 2.04953 R15 2.62465 0.00001 -0.00001 -0.00001 -0.00003 2.62462 R16 2.04756 -0.00000 0.00000 -0.00001 -0.00000 2.04755 R17 2.63344 -0.00001 -0.00000 -0.00001 -0.00002 2.63342 R18 2.04738 0.00000 -0.00000 0.00001 0.00001 2.04739 R19 2.62192 0.00001 -0.00000 0.00001 0.00001 2.62193 R20 2.04770 0.00000 -0.00000 0.00001 0.00000 2.04771 R21 2.04818 -0.00002 -0.00000 -0.00009 -0.00009 2.04809 A1 2.08176 -0.00005 -0.00016 -0.00032 -0.00048 2.08128 A2 2.13122 0.00004 0.00020 0.00021 0.00042 2.13164 A3 2.07005 0.00000 -0.00004 0.00008 0.00004 2.07009 A4 2.05961 -0.00011 0.00046 -0.00166 -0.00123 2.05839 A5 1.93904 -0.00182 -0.00305 0.00056 -0.00249 1.93654 A6 1.87423 0.00198 0.00273 0.00084 0.00357 1.87780 A7 1.90655 -0.00010 0.00014 -0.00106 -0.00094 1.90561 A8 1.89815 0.00019 0.00005 0.00170 0.00172 1.89987 A9 1.76182 -0.00002 -0.00025 -0.00003 -0.00024 1.76158 A10 2.01246 -0.00002 0.00085 -0.00122 -0.00040 2.01207 A11 1.90039 -0.00007 -0.00024 0.00156 0.00127 1.90166 A12 1.88157 0.00011 0.00005 -0.00113 -0.00110 1.88047 A13 1.87973 0.00203 0.00290 0.00113 0.00402 1.88376 A14 1.93339 -0.00199 -0.00341 -0.00027 -0.00367 1.92972 A15 1.84936 -0.00005 -0.00015 0.00008 -0.00003 1.84933 A16 1.90886 0.00000 -0.00012 0.00022 0.00010 1.90896 A17 1.95968 -0.00002 0.00018 -0.00103 -0.00085 1.95883 A18 1.94968 0.00001 -0.00000 0.00072 0.00071 1.95040 A19 1.87818 0.00001 0.00005 0.00016 0.00020 1.87839 A20 1.88638 -0.00001 -0.00006 -0.00015 -0.00021 1.88617 A21 1.87826 0.00001 -0.00005 0.00008 0.00004 1.87829 A22 2.10882 0.00000 0.00002 0.00003 0.00005 2.10888 A23 2.08657 0.00000 0.00001 0.00000 0.00001 2.08658 A24 2.08779 -0.00000 -0.00003 -0.00003 -0.00006 2.08773 A25 2.09522 -0.00000 0.00000 -0.00008 -0.00008 2.09514 A26 2.09012 -0.00000 -0.00001 0.00001 0.00000 2.09013 A27 2.09782 0.00001 0.00000 0.00007 0.00007 2.09789 A28 2.08768 0.00000 -0.00002 -0.00001 -0.00002 2.08765 A29 2.09821 0.00000 0.00000 0.00002 0.00002 2.09823 A30 2.09727 -0.00000 0.00001 -0.00001 0.00000 2.09727 A31 2.09799 0.00000 0.00001 0.00012 0.00013 2.09812 A32 2.09462 -0.00000 0.00000 -0.00002 -0.00002 2.09461 A33 2.09056 0.00000 -0.00001 -0.00010 -0.00011 2.09044 A34 2.10653 -0.00001 0.00002 -0.00014 -0.00012 2.10641 A35 2.08660 0.00001 -0.00003 0.00020 0.00016 2.08676 A36 2.08988 -0.00001 0.00001 -0.00005 -0.00005 2.08983 D1 2.01397 0.00126 -0.00127 -0.00272 -0.00398 2.00999 D2 -2.04838 -0.00074 -0.00365 -0.00518 -0.00881 -2.05719 D3 -0.13698 -0.00059 -0.00388 -0.00451 -0.00841 -0.14539 D4 -1.10850 0.00127 -0.00133 -0.00123 -0.00255 -1.11105 D5 1.11233 -0.00074 -0.00371 -0.00369 -0.00737 1.10496 D6 3.02374 -0.00058 -0.00393 -0.00302 -0.00698 3.01676 D7 -3.10887 0.00000 0.00002 0.00102 0.00104 -3.10783 D8 0.03369 0.00001 0.00003 0.00125 0.00128 0.03497 D9 0.01427 -0.00000 0.00008 -0.00042 -0.00033 0.01394 D10 -3.12635 0.00000 0.00009 -0.00019 -0.00010 -3.12645 D11 3.11185 -0.00001 0.00003 -0.00133 -0.00131 3.11054 D12 -0.05017 -0.00000 -0.00014 -0.00099 -0.00114 -0.05131 D13 -0.01074 -0.00000 -0.00003 0.00015 0.00012 -0.01062 D14 3.11042 0.00001 -0.00020 0.00049 0.00029 3.11072 D15 -0.41888 -0.00505 0.00000 0.00000 0.00000 -0.41888 D16 1.69548 -0.00248 0.00412 0.00182 0.00594 1.70142 D17 -2.58885 -0.00251 0.00385 0.00212 0.00597 -2.58288 D18 -2.65516 -0.00227 0.00384 0.00164 0.00548 -2.64968 D19 -0.54080 0.00031 0.00796 0.00346 0.01142 -0.52938 D20 1.45806 0.00028 0.00769 0.00376 0.01145 1.46951 D21 1.72000 -0.00229 0.00403 0.00135 0.00538 1.72538 D22 -2.44882 0.00029 0.00816 0.00317 0.01132 -2.43751 D23 -0.44996 0.00026 0.00788 0.00347 0.01135 -0.43861 D24 -3.07319 0.00096 0.00146 0.00115 0.00262 -3.07057 D25 -0.98955 0.00097 0.00155 0.00085 0.00240 -0.98715 D26 1.12244 0.00097 0.00161 0.00074 0.00236 1.12479 D27 1.08447 -0.00046 -0.00088 -0.00090 -0.00180 1.08267 D28 -3.11507 -0.00046 -0.00079 -0.00121 -0.00202 -3.11709 D29 -1.00309 -0.00046 -0.00073 -0.00131 -0.00206 -1.00515 D30 -0.93058 -0.00051 -0.00061 -0.00150 -0.00210 -0.93268 D31 1.15306 -0.00050 -0.00052 -0.00181 -0.00231 1.15075 D32 -3.01814 -0.00050 -0.00046 -0.00191 -0.00236 -3.02050 D33 -0.00803 0.00000 -0.00007 0.00040 0.00034 -0.00769 D34 3.14088 0.00000 0.00002 0.00023 0.00025 3.14113 D35 3.13260 0.00000 -0.00008 0.00018 0.00010 3.13270 D36 -0.00168 -0.00000 0.00001 0.00001 0.00001 -0.00166 D37 -0.00201 -0.00000 -0.00000 -0.00011 -0.00012 -0.00212 D38 -3.13553 -0.00000 0.00007 -0.00018 -0.00012 -3.13565 D39 3.13224 0.00000 -0.00009 0.00006 -0.00003 3.13220 D40 -0.00129 -0.00000 -0.00002 -0.00001 -0.00003 -0.00132 D41 0.00550 -0.00000 0.00006 -0.00015 -0.00009 0.00541 D42 -3.13101 -0.00000 0.00008 -0.00011 -0.00003 -3.13104 D43 3.13903 -0.00000 -0.00001 -0.00008 -0.00009 3.13894 D44 0.00253 -0.00000 0.00000 -0.00004 -0.00004 0.00249 D45 0.00097 0.00001 -0.00004 0.00013 0.00009 0.00106 D46 -3.12016 -0.00000 0.00013 -0.00021 -0.00008 -3.12024 D47 3.13748 0.00001 -0.00006 0.00009 0.00003 3.13752 D48 0.01635 -0.00000 0.00011 -0.00025 -0.00014 0.01622 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.016549 0.001800 NO RMS Displacement 0.004302 0.001200 NO Predicted change in Energy=-5.921177D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215883 0.453024 -0.256476 2 6 0 0.601681 1.334056 0.897064 3 6 0 1.818780 0.914930 1.753084 4 6 0 2.154484 -0.580186 1.725783 5 1 0 2.978462 -0.779243 2.414783 6 1 0 1.308454 -1.199673 2.033952 7 1 0 2.458260 -0.907612 0.732195 8 6 0 -1.014415 -0.203537 -0.230836 9 6 0 -1.388140 -1.059341 -1.263494 10 6 0 -0.536264 -1.261628 -2.341643 11 6 0 0.690432 -0.601739 -2.383301 12 6 0 1.061829 0.247497 -1.350863 13 1 0 2.008852 0.772181 -1.400629 14 1 0 1.355798 -0.747233 -3.226099 15 1 0 -0.826549 -1.922682 -3.149456 16 1 0 -2.347888 -1.560798 -1.225604 17 1 0 -1.688499 -0.044173 0.603723 18 1 0 2.698914 1.463438 1.410934 19 1 0 1.636368 1.248427 2.776631 20 35 0 0.840200 3.247525 0.296330 21 1 0 -0.267081 1.427794 1.543749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501903 0.000000 3 C 2.611698 1.545887 0.000000 4 C 2.958893 2.600442 1.532584 0.000000 5 H 4.035586 3.524003 2.157066 1.092376 0.000000 6 H 3.028396 2.865628 2.193369 1.092931 1.763724 7 H 2.803044 2.915329 2.184676 1.089360 1.765840 8 C 1.394763 2.499624 3.635093 3.743280 4.824294 9 C 2.423680 3.788898 4.825124 4.659995 5.716239 10 C 2.802442 4.303687 5.201003 4.924271 5.933767 11 C 2.420973 3.809984 4.547872 4.362166 5.318666 12 C 1.398409 2.538803 3.263883 3.368190 4.348307 13 H 2.150740 2.752313 3.162659 3.409481 4.231363 14 H 3.399806 4.679843 5.269668 5.018659 5.869720 15 H 3.885869 5.387069 6.251776 5.869992 6.837128 16 H 3.401119 4.646058 5.688843 5.472078 6.498711 17 H 2.147981 2.688958 3.813387 4.039165 5.059723 18 H 3.156997 2.163143 1.092045 2.138208 2.472950 19 H 3.442409 2.147249 1.091852 2.171762 2.458373 20 Br 2.916265 2.019687 2.919032 4.292092 5.027412 21 H 2.103387 1.087076 2.158163 3.151047 4.020356 6 7 8 9 10 6 H 0.000000 7 H 1.761228 0.000000 8 C 3.393711 3.671869 0.000000 9 C 4.261979 4.335964 1.392283 0.000000 10 C 4.748964 4.305924 2.409085 1.388891 0.000000 11 C 4.500178 3.595148 2.774558 2.404958 1.393546 12 C 3.689458 2.761055 2.401808 2.778094 2.411017 13 H 4.021830 2.751838 3.385349 3.861713 3.391091 14 H 5.279685 4.112084 3.858123 3.387981 2.150990 15 H 5.652318 5.185320 3.392505 2.148859 1.083430 16 H 4.911614 5.230553 2.147060 1.083518 2.148728 17 H 3.516029 4.237646 1.084563 2.146458 3.388956 18 H 3.068174 2.477999 4.388966 5.497362 5.654573 19 H 2.579204 3.082812 4.263767 5.549419 6.100609 20 Br 4.797516 4.480319 3.953142 5.093883 5.402408 21 H 3.102610 3.679704 2.523668 3.914489 4.733045 11 12 13 14 15 11 C 0.000000 12 C 1.387468 0.000000 13 H 2.142786 1.083800 0.000000 14 H 1.083599 2.142992 2.463217 0.000000 15 H 2.152467 3.392725 4.284878 2.479958 0.000000 16 H 3.389903 3.861579 4.945160 4.287325 2.479242 17 H 3.859081 3.386707 4.284188 4.942628 4.284636 18 H 4.763946 3.433086 2.976392 5.309717 6.685196 19 H 5.562626 4.285809 4.220788 6.331993 7.158239 20 Br 4.692514 3.429655 3.220675 5.350836 6.432926 21 H 4.523003 3.396745 3.778764 5.487797 5.793519 16 17 18 19 20 16 H 0.000000 17 H 2.466045 0.000000 18 H 6.447289 4.708914 0.000000 19 H 6.307449 4.176971 1.743663 0.000000 20 Br 5.966587 4.162222 2.807156 3.283621 0.000000 21 H 4.575014 2.251836 2.969181 2.274926 2.468511 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4168595 0.5888609 0.4953715 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 743.2110550314 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.12D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.002234 0.001731 -0.001649 Rot= 0.999999 0.000639 0.000081 0.000854 Ang= 0.12 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83035511 A.U. after 9 cycles NFock= 9 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003242211 0.002797781 -0.003239124 2 6 -0.006022430 -0.004393087 0.006378536 3 6 0.005899015 0.002360188 -0.007205286 4 6 -0.003096981 -0.000756937 0.004016387 5 1 0.000005198 -0.000000699 0.000004388 6 1 0.000003861 -0.000003055 0.000002496 7 1 0.000002362 0.000002307 -0.000000772 8 6 -0.000010234 -0.000007847 -0.000005474 9 6 0.000005672 0.000010705 0.000010247 10 6 -0.000001387 0.000000060 -0.000006806 11 6 -0.000006407 -0.000005804 -0.000001346 12 6 -0.000004355 0.000010365 0.000007083 13 1 -0.000000841 -0.000000605 0.000004031 14 1 -0.000002665 -0.000000951 -0.000000901 15 1 0.000001492 0.000003226 -0.000001570 16 1 -0.000002091 0.000001258 0.000003150 17 1 0.000000204 0.000000490 0.000002991 18 1 -0.000003394 -0.000015222 0.000007710 19 1 -0.000004619 0.000002747 0.000009498 20 35 -0.000000019 -0.000009226 0.000012455 21 1 -0.000004593 0.000004306 0.000002306 ------------------------------------------------------------------- Cartesian Forces: Max 0.007205286 RMS 0.001966660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004693662 RMS 0.000774625 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 57 out of 61 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= -5.92D-06 DEPred=-5.92D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-02 DXNew= 1.4283D+00 9.6528D-02 Trust test= 1.00D+00 RLast= 3.22D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00258 0.00322 0.01314 0.01684 0.01888 Eigenvalues --- 0.02064 0.02180 0.02239 0.02312 0.02581 Eigenvalues --- 0.02726 0.02859 0.03571 0.04124 0.05209 Eigenvalues --- 0.05276 0.05500 0.07499 0.10071 0.11014 Eigenvalues --- 0.11792 0.12352 0.12609 0.13193 0.14397 Eigenvalues --- 0.14564 0.15699 0.15830 0.16122 0.17026 Eigenvalues --- 0.20136 0.20956 0.21679 0.22060 0.22700 Eigenvalues --- 0.24371 0.27821 0.30283 0.31547 0.33380 Eigenvalues --- 0.33712 0.34115 0.34578 0.34960 0.35230 Eigenvalues --- 0.35416 0.35570 0.35581 0.35651 0.35726 Eigenvalues --- 0.36176 0.42370 0.42455 0.44820 0.47231 Eigenvalues --- 0.485201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.70945329D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98721 0.01279 Iteration 1 RMS(Cart)= 0.00028501 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83818 0.00001 -0.00000 0.00002 0.00002 2.83820 R2 2.63572 0.00000 -0.00000 0.00002 0.00002 2.63574 R3 2.64261 -0.00001 0.00000 -0.00004 -0.00004 2.64257 R4 2.92130 0.00002 -0.00001 0.00007 0.00006 2.92137 R5 3.81665 -0.00001 -0.00002 -0.00007 -0.00009 3.81656 R6 2.05428 0.00001 0.00000 0.00001 0.00002 2.05429 R7 2.89616 -0.00001 0.00000 -0.00005 -0.00005 2.89611 R8 2.06367 -0.00001 0.00000 -0.00004 -0.00004 2.06363 R9 2.06330 0.00001 -0.00000 0.00004 0.00004 2.06334 R10 2.06429 0.00001 0.00000 0.00002 0.00002 2.06431 R11 2.06534 -0.00000 0.00000 -0.00000 0.00000 2.06534 R12 2.05859 -0.00000 -0.00000 0.00000 0.00000 2.05859 R13 2.63103 -0.00001 -0.00000 -0.00004 -0.00004 2.63100 R14 2.04953 0.00000 -0.00000 0.00000 0.00000 2.04953 R15 2.62462 0.00000 0.00000 0.00002 0.00002 2.62464 R16 2.04755 0.00000 0.00000 0.00000 0.00000 2.04756 R17 2.63342 -0.00000 0.00000 -0.00002 -0.00002 2.63340 R18 2.04739 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 R19 2.62193 0.00001 -0.00000 0.00003 0.00003 2.62196 R20 2.04771 -0.00000 -0.00000 -0.00000 -0.00000 2.04771 R21 2.04809 -0.00000 0.00000 -0.00000 -0.00000 2.04808 A1 2.08128 -0.00001 0.00001 -0.00005 -0.00005 2.08123 A2 2.13164 0.00001 -0.00001 0.00004 0.00003 2.13167 A3 2.07009 0.00000 -0.00000 0.00002 0.00001 2.07010 A4 2.05839 0.00004 0.00002 0.00004 0.00006 2.05844 A5 1.93654 -0.00167 0.00003 0.00003 0.00007 1.93661 A6 1.87780 0.00171 -0.00005 0.00002 -0.00002 1.87777 A7 1.90561 -0.00015 0.00001 -0.00008 -0.00006 1.90554 A8 1.89987 0.00018 -0.00002 0.00001 -0.00001 1.89986 A9 1.76158 -0.00002 0.00000 -0.00005 -0.00004 1.76154 A10 2.01207 0.00007 0.00001 0.00011 0.00012 2.01218 A11 1.90166 -0.00006 -0.00002 0.00007 0.00006 1.90172 A12 1.88047 0.00005 0.00001 -0.00010 -0.00009 1.88038 A13 1.88376 0.00177 -0.00005 -0.00003 -0.00008 1.88368 A14 1.92972 -0.00182 0.00005 -0.00005 -0.00001 1.92972 A15 1.84933 -0.00001 0.00000 -0.00001 -0.00001 1.84932 A16 1.90896 -0.00000 -0.00000 -0.00006 -0.00006 1.90891 A17 1.95883 0.00001 0.00001 0.00007 0.00008 1.95891 A18 1.95040 -0.00000 -0.00001 -0.00000 -0.00001 1.95039 A19 1.87839 -0.00000 -0.00000 -0.00002 -0.00003 1.87836 A20 1.88617 0.00000 0.00000 -0.00001 -0.00000 1.88617 A21 1.87829 0.00000 -0.00000 0.00002 0.00002 1.87831 A22 2.10888 0.00000 -0.00000 -0.00000 -0.00000 2.10887 A23 2.08658 -0.00000 -0.00000 -0.00002 -0.00002 2.08656 A24 2.08773 0.00000 0.00000 0.00002 0.00002 2.08775 A25 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A26 2.09013 -0.00000 -0.00000 -0.00001 -0.00001 2.09011 A27 2.09789 0.00000 -0.00000 0.00001 0.00001 2.09790 A28 2.08765 -0.00000 0.00000 -0.00001 -0.00001 2.08765 A29 2.09823 0.00001 -0.00000 0.00003 0.00003 2.09826 A30 2.09727 -0.00000 -0.00000 -0.00002 -0.00002 2.09725 A31 2.09812 0.00000 -0.00000 0.00001 0.00001 2.09813 A32 2.09461 -0.00000 0.00000 -0.00002 -0.00002 2.09458 A33 2.09044 0.00000 0.00000 0.00001 0.00001 2.09046 A34 2.10641 -0.00000 0.00000 -0.00002 -0.00002 2.10640 A35 2.08676 -0.00000 -0.00000 -0.00000 -0.00001 2.08676 A36 2.08983 0.00000 0.00000 0.00002 0.00002 2.08986 D1 2.00999 0.00117 0.00005 0.00026 0.00031 2.01030 D2 -2.05719 -0.00062 0.00011 0.00022 0.00033 -2.05686 D3 -0.14539 -0.00055 0.00011 0.00020 0.00030 -0.14509 D4 -1.11105 0.00116 0.00003 0.00021 0.00025 -1.11080 D5 1.10496 -0.00062 0.00009 0.00017 0.00027 1.10523 D6 3.01676 -0.00055 0.00009 0.00015 0.00024 3.01700 D7 -3.10783 -0.00000 -0.00001 -0.00007 -0.00008 -3.10791 D8 0.03497 -0.00000 -0.00002 -0.00006 -0.00008 0.03489 D9 0.01394 -0.00000 0.00000 -0.00003 -0.00002 0.01392 D10 -3.12645 -0.00000 0.00000 -0.00002 -0.00002 -3.12647 D11 3.11054 0.00000 0.00002 0.00004 0.00006 3.11060 D12 -0.05131 0.00000 0.00001 0.00013 0.00014 -0.05117 D13 -0.01062 -0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D14 3.11072 0.00000 -0.00000 0.00008 0.00008 3.11080 D15 -0.41888 -0.00469 -0.00000 0.00000 -0.00000 -0.41888 D16 1.70142 -0.00238 -0.00008 0.00009 0.00002 1.70144 D17 -2.58288 -0.00239 -0.00008 0.00007 -0.00001 -2.58288 D18 -2.64968 -0.00221 -0.00007 -0.00002 -0.00009 -2.64976 D19 -0.52938 0.00011 -0.00015 0.00008 -0.00007 -0.52945 D20 1.46951 0.00009 -0.00015 0.00005 -0.00009 1.46942 D21 1.72538 -0.00219 -0.00007 0.00007 -0.00000 1.72538 D22 -2.43751 0.00013 -0.00014 0.00017 0.00002 -2.43748 D23 -0.43861 0.00011 -0.00015 0.00014 -0.00001 -0.43862 D24 -3.07057 0.00088 -0.00003 0.00003 -0.00001 -3.07058 D25 -0.98715 0.00088 -0.00003 0.00000 -0.00003 -0.98718 D26 1.12479 0.00089 -0.00003 0.00007 0.00004 1.12484 D27 1.08267 -0.00044 0.00002 -0.00012 -0.00010 1.08257 D28 -3.11709 -0.00044 0.00003 -0.00015 -0.00012 -3.11722 D29 -1.00515 -0.00043 0.00003 -0.00008 -0.00005 -1.00520 D30 -0.93268 -0.00045 0.00003 -0.00007 -0.00004 -0.93272 D31 1.15075 -0.00045 0.00003 -0.00010 -0.00007 1.15068 D32 -3.02050 -0.00045 0.00003 -0.00002 0.00001 -3.02049 D33 -0.00769 0.00000 -0.00000 0.00001 0.00001 -0.00768 D34 3.14113 -0.00000 -0.00000 -0.00001 -0.00001 3.14112 D35 3.13270 0.00000 -0.00000 0.00000 0.00000 3.13270 D36 -0.00166 -0.00000 -0.00000 -0.00001 -0.00001 -0.00168 D37 -0.00212 0.00000 0.00000 0.00003 0.00003 -0.00209 D38 -3.13565 -0.00000 0.00000 -0.00000 0.00000 -3.13565 D39 3.13220 0.00000 0.00000 0.00005 0.00005 3.13225 D40 -0.00132 0.00000 0.00000 0.00002 0.00002 -0.00131 D41 0.00541 -0.00000 0.00000 -0.00006 -0.00006 0.00535 D42 -3.13104 -0.00000 0.00000 -0.00006 -0.00006 -3.13110 D43 3.13894 -0.00000 0.00000 -0.00003 -0.00003 3.13891 D44 0.00249 -0.00000 0.00000 -0.00002 -0.00002 0.00247 D45 0.00106 0.00000 -0.00000 0.00005 0.00004 0.00110 D46 -3.12024 -0.00000 0.00000 -0.00004 -0.00004 -3.12028 D47 3.13752 0.00000 -0.00000 0.00004 0.00004 3.13756 D48 0.01622 -0.00000 0.00000 -0.00004 -0.00004 0.01617 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000983 0.001800 YES RMS Displacement 0.000285 0.001200 YES Predicted change in Energy=-2.356150D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5019 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3948 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3984 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5459 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0197 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0871 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5326 -DE/DX = 0.0 ! ! R8 R(3,18) 1.092 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0919 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0924 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0929 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0894 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3923 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0846 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3889 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3935 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3875 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0838 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.2487 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.1338 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.6073 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9368 -DE/DX = 0.0 ! ! A5 A(1,2,20) 110.9558 -DE/DX = -0.0017 ! ! A6 A(1,2,21) 107.5898 -DE/DX = 0.0017 ! ! A7 A(3,2,20) 109.1832 -DE/DX = -0.0002 ! ! A8 A(3,2,21) 108.8546 -DE/DX = 0.0002 ! ! A9 A(20,2,21) 100.9311 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.2829 -DE/DX = 0.0001 ! ! A11 A(2,3,18) 108.9573 -DE/DX = -0.0001 ! ! A12 A(2,3,19) 107.7433 -DE/DX = 0.0001 ! ! A13 A(4,3,18) 107.9313 -DE/DX = 0.0018 ! ! A14 A(4,3,19) 110.5649 -DE/DX = -0.0018 ! ! A15 A(18,3,19) 105.9586 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.3755 -DE/DX = 0.0 ! ! A17 A(3,4,6) 112.2328 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.7495 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.6238 -DE/DX = 0.0 ! ! A20 A(5,4,7) 108.0696 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.6182 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.8297 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.5521 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.6181 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.0426 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7556 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.2005 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.6137 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2199 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1648 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.2135 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0122 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.7736 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6885 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.5626 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.7387 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 115.1638 -DE/DX = 0.0012 ! ! D2 D(8,1,2,20) -117.8683 -DE/DX = -0.0006 ! ! D3 D(8,1,2,21) -8.3303 -DE/DX = -0.0005 ! ! D4 D(12,1,2,3) -63.6584 -DE/DX = 0.0012 ! ! D5 D(12,1,2,20) 63.3095 -DE/DX = -0.0006 ! ! D6 D(12,1,2,21) 172.8474 -DE/DX = -0.0005 ! ! D7 D(2,1,8,9) -178.0653 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 2.0037 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.7987 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.1324 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 178.221 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -2.9396 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.6085 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 178.2309 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -24.0002 -DE/DX = -0.0047 ! ! D16 D(1,2,3,18) 97.484 -DE/DX = -0.0024 ! ! D17 D(1,2,3,19) -147.988 -DE/DX = -0.0024 ! ! D18 D(20,2,3,4) -151.8154 -DE/DX = -0.0022 ! ! D19 D(20,2,3,18) -30.3312 -DE/DX = 0.0001 ! ! D20 D(20,2,3,19) 84.1968 -DE/DX = 0.0001 ! ! D21 D(21,2,3,4) 98.8571 -DE/DX = -0.0022 ! ! D22 D(21,2,3,18) -139.6588 -DE/DX = 0.0001 ! ! D23 D(21,2,3,19) -25.1307 -DE/DX = 0.0001 ! ! D24 D(2,3,4,5) -175.9308 -DE/DX = 0.0009 ! ! D25 D(2,3,4,6) -56.5593 -DE/DX = 0.0009 ! ! D26 D(2,3,4,7) 64.446 -DE/DX = 0.0009 ! ! D27 D(18,3,4,5) 62.0322 -DE/DX = -0.0004 ! ! D28 D(18,3,4,6) -178.5963 -DE/DX = -0.0004 ! ! D29 D(18,3,4,7) -57.5909 -DE/DX = -0.0004 ! ! D30 D(19,3,4,5) -53.4387 -DE/DX = -0.0005 ! ! D31 D(19,3,4,6) 65.9328 -DE/DX = -0.0005 ! ! D32 D(19,3,4,7) -173.0618 -DE/DX = -0.0004 ! ! D33 D(1,8,9,10) -0.4407 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.9737 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.4903 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.0953 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.1217 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.6595 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.462 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) -0.0758 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.3098 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.3954 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.8478 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.1427 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) 0.0606 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.7768 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.7665 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.9291 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01560260 RMS(Int)= 0.00824279 Iteration 2 RMS(Cart)= 0.00021258 RMS(Int)= 0.00824187 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00824187 Iteration 1 RMS(Cart)= 0.01012810 RMS(Int)= 0.00536130 Iteration 2 RMS(Cart)= 0.00658291 RMS(Int)= 0.00593857 Iteration 3 RMS(Cart)= 0.00428020 RMS(Int)= 0.00682124 Iteration 4 RMS(Cart)= 0.00278378 RMS(Int)= 0.00753860 Iteration 5 RMS(Cart)= 0.00181090 RMS(Int)= 0.00804939 Iteration 6 RMS(Cart)= 0.00117819 RMS(Int)= 0.00839686 Iteration 7 RMS(Cart)= 0.00076661 RMS(Int)= 0.00862855 Iteration 8 RMS(Cart)= 0.00049885 RMS(Int)= 0.00878149 Iteration 9 RMS(Cart)= 0.00032462 RMS(Int)= 0.00888189 Iteration 10 RMS(Cart)= 0.00021125 RMS(Int)= 0.00894758 Iteration 11 RMS(Cart)= 0.00013748 RMS(Int)= 0.00899047 Iteration 12 RMS(Cart)= 0.00008947 RMS(Int)= 0.00901845 Iteration 13 RMS(Cart)= 0.00005822 RMS(Int)= 0.00903668 Iteration 14 RMS(Cart)= 0.00003789 RMS(Int)= 0.00904856 Iteration 15 RMS(Cart)= 0.00002466 RMS(Int)= 0.00905629 Iteration 16 RMS(Cart)= 0.00001605 RMS(Int)= 0.00906133 Iteration 17 RMS(Cart)= 0.00001044 RMS(Int)= 0.00906461 Iteration 18 RMS(Cart)= 0.00000680 RMS(Int)= 0.00906674 Iteration 19 RMS(Cart)= 0.00000442 RMS(Int)= 0.00906813 Iteration 20 RMS(Cart)= 0.00000288 RMS(Int)= 0.00906903 Iteration 21 RMS(Cart)= 0.00000187 RMS(Int)= 0.00906962 Iteration 22 RMS(Cart)= 0.00000122 RMS(Int)= 0.00907000 Iteration 23 RMS(Cart)= 0.00000079 RMS(Int)= 0.00907025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.218732 0.458206 -0.255222 2 6 0 0.606460 1.351097 0.888530 3 6 0 1.791692 0.912212 1.778871 4 6 0 2.170691 -0.569439 1.676465 5 1 0 2.978875 -0.785939 2.378849 6 1 0 1.333770 -1.228566 1.921656 7 1 0 2.513690 -0.830240 0.675675 8 6 0 -1.018806 -0.184611 -0.228681 9 6 0 -1.395071 -1.050633 -1.251835 10 6 0 -0.538411 -1.277137 -2.321385 11 6 0 0.695667 -0.631221 -2.363978 12 6 0 1.069538 0.228303 -1.340961 13 1 0 2.022559 0.741934 -1.391630 14 1 0 1.364917 -0.795691 -3.200207 15 1 0 -0.830575 -1.946213 -3.121887 16 1 0 -2.360460 -1.541118 -1.213379 17 1 0 -1.696547 -0.006336 0.599089 18 1 0 2.684753 1.465898 1.481234 19 1 0 1.570881 1.224409 2.801676 20 35 0 0.860469 3.277789 0.338493 21 1 0 -0.283265 1.428323 1.508456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501918 0.000000 3 C 2.611103 1.545996 0.000000 4 C 2.932169 2.599254 1.532781 0.000000 5 H 4.013055 3.523681 2.157103 1.092417 0.000000 6 H 2.971078 2.872454 2.193857 1.093162 1.763891 7 H 2.791682 2.905351 2.185054 1.089608 1.766115 8 C 1.394783 2.499610 3.623836 3.735046 4.810640 9 C 2.423674 3.788879 4.815953 4.639090 5.690636 10 C 2.802447 4.303707 5.199493 4.880868 5.891075 11 C 2.420986 3.810034 4.554850 4.301709 5.266060 12 C 1.398412 2.538847 3.274537 3.309651 4.302469 13 H 2.150747 2.752372 3.183453 3.339888 4.179168 14 H 3.399843 4.679929 5.281126 4.947969 5.807824 15 H 3.885878 5.387093 6.250145 5.824714 6.790894 16 H 3.401116 4.646024 5.675628 5.461382 6.479421 17 H 2.148008 2.688910 3.795185 4.053808 5.063092 18 H 3.179934 2.164204 1.092114 2.108310 2.441923 19 H 3.429286 2.146226 1.091950 2.200855 2.490528 20 Br 2.952012 2.019704 2.921955 4.278787 5.016431 21 H 2.074534 1.087144 2.155213 3.168783 4.037586 6 7 8 9 10 6 H 0.000000 7 H 1.761630 0.000000 8 C 3.353864 3.703137 0.000000 9 C 4.189186 4.363746 1.392269 0.000000 10 C 4.637975 4.300860 2.409108 1.388923 0.000000 11 C 4.373860 3.547437 2.774594 2.404986 1.393545 12 C 3.582869 2.696833 2.401843 2.778114 2.411032 13 H 3.916013 2.643234 3.385386 3.861740 3.391114 14 H 5.140217 4.042689 3.858176 3.388021 2.150994 15 H 5.535046 5.181793 3.392538 2.148910 1.083433 16 H 4.855251 5.275529 2.147039 1.083526 2.148773 17 H 3.525032 4.290778 1.084582 2.146477 3.389009 18 H 3.046187 2.439351 4.400493 5.517931 5.689721 19 H 2.616819 3.103281 4.227870 5.513950 6.078865 20 Br 4.799755 4.441028 3.980148 5.133405 5.457029 21 H 3.137610 3.690202 2.481980 3.873054 4.695987 11 12 13 14 15 11 C 0.000000 12 C 1.387489 0.000000 13 H 2.142816 1.083805 0.000000 14 H 1.083616 2.143037 2.463277 0.000000 15 H 2.152451 3.392734 4.284892 2.479923 0.000000 16 H 3.389942 3.861608 4.945195 4.287375 2.479325 17 H 3.859137 3.386750 4.284229 4.942701 4.284705 18 H 4.810409 3.479274 3.035782 5.364014 6.722258 19 H 5.558179 4.290107 4.245069 6.336074 7.135015 20 Br 4.755089 3.487642 3.282429 5.419419 6.490305 21 H 4.493972 3.374805 3.768084 5.462074 5.755617 16 17 18 19 20 16 H 0.000000 17 H 2.466044 0.000000 18 H 6.461985 4.705469 0.000000 19 H 6.262926 4.128221 1.744303 0.000000 20 Br 6.000380 4.170338 2.813684 3.284559 0.000000 21 H 4.532185 2.209651 2.968381 2.269771 2.469305 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4407782 0.5778791 0.4907844 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 741.7414202075 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.09D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.007884 0.021121 0.024071 Rot= 0.999998 -0.001707 -0.000351 0.001210 Ang= -0.24 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82834787 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005671840 0.005125775 -0.006279793 2 6 -0.010658620 -0.007002208 0.009578068 3 6 0.010211194 0.003656726 -0.011987515 4 6 -0.005488911 -0.002381822 0.007690167 5 1 0.000043762 -0.000025021 0.000039250 6 1 0.000397504 -0.000483568 -0.000141627 7 1 -0.000141769 0.000619530 0.000534102 8 6 -0.000018804 0.000105801 -0.000112568 9 6 0.000070182 -0.000053675 0.000150833 10 6 0.000117383 0.000052389 0.000021116 11 6 0.000091485 -0.000023771 -0.000222515 12 6 -0.000569553 0.000137516 -0.000534539 13 1 -0.000018861 0.000091912 -0.000022481 14 1 -0.000026843 -0.000031073 -0.000026602 15 1 -0.000001573 0.000007614 0.000004244 16 1 0.000013462 0.000008092 0.000019197 17 1 -0.000050339 0.000018182 -0.000022189 18 1 -0.001058632 0.002967667 0.000670584 19 1 0.000516386 -0.003001838 0.000365056 20 35 -0.000163276 -0.002264053 -0.001588477 21 1 0.001063983 0.002475825 0.001865689 ------------------------------------------------------------------- Cartesian Forces: Max 0.011987515 RMS 0.003447159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008674180 RMS 0.001674477 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 58 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00257 0.00322 0.01316 0.01684 0.01887 Eigenvalues --- 0.02064 0.02180 0.02239 0.02312 0.02582 Eigenvalues --- 0.02725 0.02860 0.03579 0.04123 0.05201 Eigenvalues --- 0.05265 0.05502 0.07496 0.10027 0.11014 Eigenvalues --- 0.11807 0.12367 0.12608 0.13211 0.14373 Eigenvalues --- 0.14550 0.15698 0.15827 0.16127 0.17042 Eigenvalues --- 0.20126 0.20929 0.21673 0.22061 0.22703 Eigenvalues --- 0.24373 0.27814 0.30266 0.31548 0.33381 Eigenvalues --- 0.33712 0.34119 0.34577 0.34961 0.35233 Eigenvalues --- 0.35416 0.35570 0.35581 0.35652 0.35733 Eigenvalues --- 0.36216 0.42372 0.42456 0.44821 0.47232 Eigenvalues --- 0.485201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.24706741D-03 EMin= 2.57488186D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02908866 RMS(Int)= 0.00059308 Iteration 2 RMS(Cart)= 0.00073447 RMS(Int)= 0.00013847 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00013847 Iteration 1 RMS(Cart)= 0.00000603 RMS(Int)= 0.00000324 Iteration 2 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000359 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000412 Iteration 4 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000455 Iteration 5 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000486 Iteration 6 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83821 0.00076 0.00000 0.00147 0.00147 2.83968 R2 2.63576 -0.00005 0.00000 0.00052 0.00052 2.63628 R3 2.64262 0.00027 0.00000 -0.00048 -0.00048 2.64213 R4 2.92151 0.00142 0.00000 0.00771 0.00771 2.92922 R5 3.81669 -0.00175 0.00000 -0.00174 -0.00174 3.81495 R6 2.05440 0.00037 0.00000 -0.00058 -0.00058 2.05383 R7 2.89654 0.00036 0.00000 -0.00124 -0.00124 2.89529 R8 2.06380 0.00046 0.00000 -0.00149 -0.00149 2.06231 R9 2.06349 -0.00062 0.00000 0.00014 0.00014 2.06363 R10 2.06437 0.00006 0.00000 0.00021 0.00021 2.06458 R11 2.06578 -0.00004 0.00000 -0.00092 -0.00092 2.06486 R12 2.05906 -0.00068 0.00000 -0.00038 -0.00038 2.05868 R13 2.63101 -0.00006 0.00000 -0.00035 -0.00035 2.63066 R14 2.04956 0.00002 0.00000 0.00004 0.00004 2.04960 R15 2.62468 0.00006 0.00000 0.00006 0.00006 2.62475 R16 2.04757 -0.00002 0.00000 0.00003 0.00003 2.04760 R17 2.63342 -0.00013 0.00000 -0.00026 -0.00026 2.63316 R18 2.04739 -0.00001 0.00000 -0.00004 -0.00004 2.04735 R19 2.62197 0.00006 0.00000 0.00028 0.00028 2.62225 R20 2.04774 0.00001 0.00000 -0.00003 -0.00003 2.04770 R21 2.04809 0.00003 0.00000 -0.00018 -0.00018 2.04792 A1 2.08122 -0.00028 0.00000 -0.00267 -0.00267 2.07856 A2 2.13168 0.00052 0.00000 0.00310 0.00310 2.13477 A3 2.07011 -0.00024 0.00000 -0.00042 -0.00042 2.06969 A4 2.05749 0.00283 0.00000 0.00492 0.00457 2.06207 A5 1.97382 -0.00638 0.00000 -0.03751 -0.03744 1.93638 A6 1.83921 0.00415 0.00000 0.03406 0.03398 1.87319 A7 1.90841 0.00111 0.00000 0.00186 0.00158 1.90999 A8 1.89568 -0.00209 0.00000 0.00226 0.00184 1.89752 A9 1.76243 0.00026 0.00000 -0.00338 -0.00304 1.75939 A10 2.01031 0.00285 0.00000 0.01030 0.00994 2.02025 A11 1.90290 -0.00233 0.00000 -0.00104 -0.00163 1.90127 A12 1.87889 0.00087 0.00000 0.00022 0.00001 1.87890 A13 1.84385 0.00406 0.00000 0.03540 0.03532 1.87917 A14 1.97029 -0.00575 0.00000 -0.04229 -0.04211 1.92818 A15 1.85010 0.00016 0.00000 -0.00193 -0.00152 1.84858 A16 1.90874 -0.00005 0.00000 -0.00146 -0.00146 1.90728 A17 1.95903 0.00110 0.00000 0.00213 0.00213 1.96116 A18 1.95042 -0.00086 0.00000 -0.00001 -0.00001 1.95040 A19 1.87831 -0.00034 0.00000 0.00055 0.00055 1.87886 A20 1.88623 0.00021 0.00000 -0.00104 -0.00104 1.88519 A21 1.87832 -0.00007 0.00000 -0.00024 -0.00024 1.87808 A22 2.10886 0.00005 0.00000 0.00034 0.00034 2.10920 A23 2.08657 0.00001 0.00000 -0.00011 -0.00011 2.08646 A24 2.08776 -0.00006 0.00000 -0.00023 -0.00023 2.08753 A25 2.09515 0.00010 0.00000 0.00002 0.00002 2.09517 A26 2.09010 -0.00006 0.00000 -0.00012 -0.00012 2.08999 A27 2.09791 -0.00003 0.00000 0.00009 0.00009 2.09800 A28 2.08765 0.00003 0.00000 -0.00032 -0.00032 2.08733 A29 2.09826 -0.00002 0.00000 0.00028 0.00028 2.09855 A30 2.09724 -0.00001 0.00000 0.00004 0.00004 2.09728 A31 2.09812 -0.00016 0.00000 0.00032 0.00032 2.09844 A32 2.09459 0.00003 0.00000 -0.00019 -0.00019 2.09441 A33 2.09046 0.00013 0.00000 -0.00014 -0.00014 2.09033 A34 2.10640 0.00023 0.00000 0.00006 0.00006 2.10646 A35 2.08676 -0.00014 0.00000 -0.00020 -0.00020 2.08656 A36 2.08985 -0.00009 0.00000 0.00012 0.00012 2.08997 D1 1.98435 0.00131 0.00000 -0.00934 -0.00932 1.97503 D2 -2.04263 -0.00082 0.00000 -0.04042 -0.04012 -2.08275 D3 -0.13340 -0.00105 0.00000 -0.04226 -0.04257 -0.17597 D4 -1.13675 0.00113 0.00000 -0.00988 -0.00987 -1.14662 D5 1.11946 -0.00100 0.00000 -0.04097 -0.04067 1.07879 D6 3.02869 -0.00123 0.00000 -0.04281 -0.04312 2.98557 D7 -3.10791 -0.00000 0.00000 -0.00011 -0.00011 -3.10802 D8 0.03489 -0.00007 0.00000 0.00004 0.00004 0.03493 D9 0.01392 0.00018 0.00000 0.00046 0.00046 0.01438 D10 -3.12647 0.00011 0.00000 0.00061 0.00061 -3.12586 D11 3.11060 0.00005 0.00000 0.00046 0.00046 3.11106 D12 -0.05117 0.00004 0.00000 -0.00098 -0.00098 -0.05215 D13 -0.01062 -0.00013 0.00000 -0.00006 -0.00006 -0.01069 D14 3.11079 -0.00014 0.00000 -0.00150 -0.00150 3.10929 D15 -0.31416 -0.00867 0.00000 0.00000 0.00000 -0.31416 D16 1.75430 -0.00331 0.00000 0.05127 0.05122 1.80552 D17 -2.52929 -0.00385 0.00000 0.04859 0.04862 -2.48067 D18 -2.60050 -0.00309 0.00000 0.04839 0.04845 -2.55206 D19 -0.53204 0.00227 0.00000 0.09966 0.09966 -0.43237 D20 1.46756 0.00173 0.00000 0.09698 0.09707 1.56462 D21 1.77428 -0.00290 0.00000 0.05032 0.05032 1.82459 D22 -2.44045 0.00246 0.00000 0.10159 0.10154 -2.33891 D23 -0.44085 0.00192 0.00000 0.09891 0.09894 -0.34191 D24 -3.09022 0.00086 0.00000 0.01737 0.01746 -3.07276 D25 -1.00692 0.00110 0.00000 0.01844 0.01853 -0.98839 D26 1.10521 0.00117 0.00000 0.01964 0.01973 1.12494 D27 1.09185 -0.00080 0.00000 -0.01261 -0.01290 1.07895 D28 -3.10804 -0.00057 0.00000 -0.01154 -0.01183 -3.11987 D29 -0.99591 -0.00049 0.00000 -0.01034 -0.01063 -1.00654 D30 -0.92233 -0.00049 0.00000 -0.00996 -0.00976 -0.93209 D31 1.16097 -0.00026 0.00000 -0.00889 -0.00869 1.15228 D32 -3.01009 -0.00018 0.00000 -0.00769 -0.00749 -3.01758 D33 -0.00768 -0.00011 0.00000 -0.00055 -0.00055 -0.00824 D34 3.14112 -0.00007 0.00000 0.00019 0.00019 3.14131 D35 3.13270 -0.00004 0.00000 -0.00071 -0.00070 3.13199 D36 -0.00168 -0.00000 0.00000 0.00004 0.00004 -0.00164 D37 -0.00209 -0.00001 0.00000 0.00024 0.00024 -0.00185 D38 -3.13565 0.00003 0.00000 0.00073 0.00073 -3.13492 D39 3.13225 -0.00005 0.00000 -0.00050 -0.00050 3.13175 D40 -0.00131 -0.00001 0.00000 -0.00002 -0.00002 -0.00132 D41 0.00535 0.00006 0.00000 0.00015 0.00015 0.00550 D42 -3.13110 0.00005 0.00000 0.00043 0.00043 -3.13066 D43 3.13891 0.00002 0.00000 -0.00033 -0.00033 3.13858 D44 0.00247 0.00000 0.00000 -0.00005 -0.00005 0.00242 D45 0.00110 0.00001 0.00000 -0.00024 -0.00024 0.00086 D46 -3.12028 0.00002 0.00000 0.00121 0.00121 -3.11907 D47 3.13756 0.00002 0.00000 -0.00052 -0.00052 3.13704 D48 0.01617 0.00003 0.00000 0.00093 0.00093 0.01710 Item Value Threshold Converged? Maximum Force 0.003319 0.000450 NO RMS Force 0.000871 0.000300 NO Maximum Displacement 0.141545 0.001800 NO RMS Displacement 0.028873 0.001200 NO Predicted change in Energy=-6.631148D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216945 0.456507 -0.259280 2 6 0 0.605091 1.345673 0.888247 3 6 0 1.791350 0.907061 1.784427 4 6 0 2.183720 -0.571141 1.692948 5 1 0 2.977908 -0.778822 2.413884 6 1 0 1.348157 -1.237895 1.919250 7 1 0 2.552771 -0.830220 0.701240 8 6 0 -1.017680 -0.192238 -0.227238 9 6 0 -1.397358 -1.055239 -1.251434 10 6 0 -0.547627 -1.272690 -2.328408 11 6 0 0.682900 -0.620720 -2.376677 12 6 0 1.060530 0.235622 -1.352174 13 1 0 2.010156 0.754789 -1.407879 14 1 0 1.346569 -0.777703 -3.218748 15 1 0 -0.842575 -1.938893 -3.130253 16 1 0 -2.360395 -1.549980 -1.208299 17 1 0 -1.690520 -0.020697 0.605961 18 1 0 2.669955 1.499703 1.523999 19 1 0 1.544703 1.173809 2.814246 20 35 0 0.900639 3.242497 0.263591 21 1 0 -0.275680 1.471604 1.512428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502695 0.000000 3 C 2.618871 1.550074 0.000000 4 C 2.955581 2.610324 1.532123 0.000000 5 H 4.036677 3.531474 2.155536 1.092526 0.000000 6 H 2.982722 2.879226 2.194410 1.092676 1.763944 7 H 2.834493 2.926250 2.184307 1.089406 1.765370 8 C 1.395061 2.498572 3.625728 3.752285 4.825384 9 C 2.423989 3.788459 4.820263 4.661316 5.714361 10 C 2.802853 4.304818 5.209370 4.911591 5.929808 11 C 2.420931 3.812150 4.569197 4.337830 5.314276 12 C 1.398158 2.541481 3.289862 3.344427 4.346105 13 H 2.150316 2.756002 3.203417 3.376884 4.230174 14 H 3.399674 4.682513 5.297926 4.986808 5.864112 15 H 3.886259 5.388178 6.260279 5.855978 6.832226 16 H 3.401369 4.644828 5.677186 5.479447 6.497105 17 H 2.148205 2.686351 3.791165 4.061313 5.063354 18 H 3.207117 2.166003 1.091327 2.133861 2.465442 19 H 3.424036 2.149855 1.092024 2.170369 2.455022 20 Br 2.915917 2.018783 2.925846 4.270034 5.010969 21 H 2.100488 1.086838 2.159932 3.202194 4.057447 6 7 8 9 10 6 H 0.000000 7 H 1.760921 0.000000 8 C 3.361249 3.743957 0.000000 9 C 4.198149 4.412153 1.392086 0.000000 10 C 4.651645 4.357408 2.408992 1.388957 0.000000 11 C 4.390725 3.607476 2.774105 2.404673 1.393410 12 C 3.599472 2.753055 2.401562 2.778072 2.411266 13 H 3.934313 2.693523 3.385050 3.861584 3.391209 14 H 5.158566 4.101705 3.857665 3.387697 2.150743 15 H 5.548710 5.238117 3.392486 2.149091 1.083410 16 H 4.861308 5.320112 2.146818 1.083545 2.148874 17 H 3.527018 4.320871 1.084601 2.146191 3.388836 18 H 3.065586 2.473703 4.419066 5.547414 5.734111 19 H 2.579916 3.081741 4.205058 5.491278 6.067132 20 Br 4.797436 4.416797 3.964626 5.103589 5.403966 21 H 3.184924 3.735847 2.519002 3.909224 4.728332 11 12 13 14 15 11 C 0.000000 12 C 1.387636 0.000000 13 H 2.142943 1.083710 0.000000 14 H 1.083598 2.143069 2.463357 0.000000 15 H 2.152331 3.392917 4.284923 2.479626 0.000000 16 H 3.389731 3.861580 4.945049 4.287179 2.479705 17 H 3.858663 3.386483 4.283915 4.942203 4.284598 18 H 4.864140 3.529947 3.096149 5.425088 6.769333 19 H 5.559561 4.298101 4.268321 6.343869 7.122154 20 Br 4.684322 3.417244 3.195861 5.337373 6.434576 21 H 4.519052 3.393973 3.777176 5.484077 5.788553 16 17 18 19 20 16 H 0.000000 17 H 2.465559 0.000000 18 H 6.486173 4.708307 0.000000 19 H 6.232952 4.095123 1.742738 0.000000 20 Br 5.980689 4.180879 2.785039 3.346660 0.000000 21 H 4.569285 2.247313 2.945792 2.257700 2.465640 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4217083 0.5879555 0.4960318 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 743.2588927101 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.08D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.002520 -0.009525 -0.026974 Rot= 0.999970 0.005728 0.000451 0.005177 Ang= 0.89 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82901800 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003236321 0.002497934 -0.002909057 2 6 -0.006247936 -0.004408213 0.006281530 3 6 0.005939127 0.002681217 -0.006768398 4 6 -0.003136766 -0.001157441 0.003583753 5 1 -0.000020856 -0.000005550 -0.000056147 6 1 -0.000038706 0.000042244 -0.000010582 7 1 0.000016017 -0.000043299 -0.000000985 8 6 0.000097149 0.000049954 0.000076530 9 6 -0.000055725 -0.000084965 -0.000097906 10 6 0.000005467 0.000018343 0.000061455 11 6 0.000028361 0.000037115 0.000008248 12 6 0.000027232 -0.000027135 -0.000061340 13 1 -0.000005959 0.000004466 -0.000032202 14 1 0.000012379 0.000014486 0.000003020 15 1 -0.000016431 -0.000009321 0.000003742 16 1 0.000006333 0.000007429 -0.000009710 17 1 -0.000005160 -0.000006704 -0.000017766 18 1 -0.000031347 0.000346447 0.000099489 19 1 -0.000081336 -0.000192636 -0.000042962 20 35 0.000140610 0.000063885 -0.000183390 21 1 0.000131228 0.000171743 0.000072681 ------------------------------------------------------------------- Cartesian Forces: Max 0.006768398 RMS 0.001934422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004509867 RMS 0.000748086 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 58 out of 61 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= -6.70D-04 DEPred=-6.63D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 1.4283D+00 7.5861D-01 Trust test= 1.01D+00 RLast= 2.53D-01 DXMaxT set to 8.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00258 0.00323 0.01270 0.01686 0.01888 Eigenvalues --- 0.02063 0.02180 0.02239 0.02312 0.02581 Eigenvalues --- 0.02726 0.02859 0.03569 0.04121 0.05198 Eigenvalues --- 0.05262 0.05502 0.07519 0.10082 0.11012 Eigenvalues --- 0.11830 0.12327 0.12610 0.13199 0.14388 Eigenvalues --- 0.14560 0.15700 0.15845 0.16176 0.17022 Eigenvalues --- 0.20140 0.20958 0.21678 0.22057 0.22710 Eigenvalues --- 0.24430 0.27864 0.30325 0.31551 0.33470 Eigenvalues --- 0.33708 0.34130 0.34579 0.34961 0.35244 Eigenvalues --- 0.35418 0.35571 0.35581 0.35654 0.35757 Eigenvalues --- 0.36346 0.42374 0.42454 0.44821 0.47230 Eigenvalues --- 0.485201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.58940072D-06 EMin= 2.57698479D-03 Quartic linear search produced a step of 0.08518. Iteration 1 RMS(Cart)= 0.00559885 RMS(Int)= 0.00001838 Iteration 2 RMS(Cart)= 0.00001745 RMS(Int)= 0.00001333 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001333 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83968 -0.00006 0.00013 -0.00037 -0.00025 2.83943 R2 2.63628 -0.00003 0.00004 -0.00020 -0.00015 2.63613 R3 2.64213 0.00007 -0.00004 0.00027 0.00023 2.64236 R4 2.92922 -0.00030 0.00066 -0.00096 -0.00031 2.92891 R5 3.81495 0.00014 -0.00015 0.00304 0.00289 3.81783 R6 2.05383 -0.00004 -0.00005 -0.00036 -0.00041 2.05342 R7 2.89529 0.00009 -0.00011 0.00039 0.00029 2.89558 R8 2.06231 0.00014 -0.00013 0.00021 0.00009 2.06240 R9 2.06363 -0.00007 0.00001 -0.00002 -0.00001 2.06362 R10 2.06458 -0.00005 0.00002 -0.00018 -0.00017 2.06441 R11 2.06486 0.00000 -0.00008 -0.00001 -0.00009 2.06477 R12 2.05868 0.00002 -0.00003 0.00011 0.00008 2.05876 R13 2.63066 0.00010 -0.00003 0.00041 0.00038 2.63104 R14 2.04960 -0.00001 0.00000 -0.00003 -0.00003 2.04957 R15 2.62475 -0.00003 0.00001 -0.00020 -0.00020 2.62455 R16 2.04760 -0.00001 0.00000 -0.00004 -0.00003 2.04757 R17 2.63316 0.00002 -0.00002 0.00014 0.00012 2.63328 R18 2.04735 0.00001 -0.00000 0.00003 0.00003 2.04737 R19 2.62225 -0.00006 0.00002 -0.00025 -0.00023 2.62202 R20 2.04770 0.00000 -0.00000 0.00001 0.00001 2.04771 R21 2.04792 -0.00000 -0.00002 -0.00004 -0.00006 2.04786 A1 2.07856 0.00007 -0.00023 0.00028 0.00006 2.07861 A2 2.13477 -0.00006 0.00026 -0.00029 -0.00002 2.13475 A3 2.06969 -0.00001 -0.00004 -0.00003 -0.00006 2.06963 A4 2.06207 -0.00023 0.00039 -0.00190 -0.00155 2.06052 A5 1.93638 -0.00159 -0.00319 0.00053 -0.00266 1.93372 A6 1.87319 0.00183 0.00289 0.00110 0.00399 1.87717 A7 1.90999 -0.00006 0.00013 -0.00117 -0.00106 1.90892 A8 1.89752 0.00018 0.00016 0.00166 0.00178 1.89930 A9 1.75939 0.00000 -0.00026 0.00023 0.00001 1.75940 A10 2.02025 -0.00018 0.00085 -0.00189 -0.00108 2.01917 A11 1.90127 -0.00009 -0.00014 0.00103 0.00084 1.90211 A12 1.87890 0.00014 0.00000 -0.00112 -0.00115 1.87775 A13 1.87917 0.00192 0.00301 0.00211 0.00511 1.88428 A14 1.92818 -0.00171 -0.00359 -0.00002 -0.00360 1.92458 A15 1.84858 -0.00007 -0.00013 0.00007 -0.00002 1.84857 A16 1.90728 0.00003 -0.00012 0.00060 0.00048 1.90775 A17 1.96116 -0.00010 0.00018 -0.00191 -0.00172 1.95944 A18 1.95040 0.00007 -0.00000 0.00114 0.00114 1.95154 A19 1.87886 0.00003 0.00005 0.00030 0.00035 1.87921 A20 1.88519 -0.00004 -0.00009 -0.00018 -0.00027 1.88491 A21 1.87808 0.00000 -0.00002 0.00006 0.00004 1.87812 A22 2.10920 -0.00000 0.00003 0.00004 0.00007 2.10927 A23 2.08646 0.00002 -0.00001 0.00020 0.00019 2.08665 A24 2.08753 -0.00001 -0.00002 -0.00024 -0.00026 2.08727 A25 2.09517 -0.00002 0.00000 -0.00012 -0.00012 2.09505 A26 2.08999 0.00002 -0.00001 0.00007 0.00006 2.09005 A27 2.09800 0.00000 0.00001 0.00005 0.00006 2.09806 A28 2.08733 0.00003 -0.00003 0.00007 0.00005 2.08738 A29 2.09855 -0.00003 0.00002 -0.00016 -0.00014 2.09841 A30 2.09728 0.00000 0.00000 0.00008 0.00009 2.09736 A31 2.09844 -0.00001 0.00003 0.00004 0.00006 2.09851 A32 2.09441 0.00002 -0.00002 0.00018 0.00016 2.09457 A33 2.09033 -0.00002 -0.00001 -0.00021 -0.00023 2.09010 A34 2.10646 0.00002 0.00000 -0.00001 -0.00000 2.10646 A35 2.08656 0.00002 -0.00002 0.00014 0.00012 2.08668 A36 2.08997 -0.00003 0.00001 -0.00014 -0.00013 2.08983 D1 1.97503 0.00112 -0.00079 -0.00435 -0.00514 1.96989 D2 -2.08275 -0.00071 -0.00342 -0.00721 -0.01060 -2.09335 D3 -0.17597 -0.00050 -0.00363 -0.00613 -0.00979 -0.18575 D4 -1.14662 0.00113 -0.00084 -0.00260 -0.00344 -1.15006 D5 1.07879 -0.00070 -0.00346 -0.00547 -0.00891 1.06988 D6 2.98557 -0.00049 -0.00367 -0.00439 -0.00809 2.97748 D7 -3.10802 0.00001 -0.00001 0.00166 0.00165 -3.10637 D8 0.03493 0.00001 0.00000 0.00171 0.00172 0.03665 D9 0.01438 0.00000 0.00004 -0.00002 0.00002 0.01439 D10 -3.12586 0.00000 0.00005 0.00003 0.00008 -3.12577 D11 3.11106 -0.00001 0.00004 -0.00178 -0.00174 3.10932 D12 -0.05215 -0.00002 -0.00008 -0.00218 -0.00227 -0.05441 D13 -0.01069 -0.00000 -0.00001 -0.00005 -0.00006 -0.01074 D14 3.10929 -0.00001 -0.00013 -0.00045 -0.00058 3.10871 D15 -0.31416 -0.00451 0.00000 0.00000 0.00000 -0.31416 D16 1.80552 -0.00219 0.00436 0.00225 0.00660 1.81212 D17 -2.48067 -0.00224 0.00414 0.00227 0.00641 -2.47426 D18 -2.55206 -0.00199 0.00413 0.00201 0.00614 -2.54591 D19 -0.43237 0.00034 0.00849 0.00426 0.01275 -0.41963 D20 1.56462 0.00028 0.00827 0.00428 0.01255 1.57717 D21 1.82459 -0.00205 0.00429 0.00149 0.00577 1.83037 D22 -2.33891 0.00027 0.00865 0.00373 0.01238 -2.32653 D23 -0.34191 0.00022 0.00843 0.00375 0.01218 -0.32973 D24 -3.07276 0.00086 0.00149 0.00151 0.00300 -3.06976 D25 -0.98839 0.00086 0.00158 0.00108 0.00267 -0.98572 D26 1.12494 0.00085 0.00168 0.00063 0.00231 1.12725 D27 1.07895 -0.00037 -0.00110 -0.00017 -0.00130 1.07765 D28 -3.11987 -0.00037 -0.00101 -0.00060 -0.00163 -3.12150 D29 -1.00654 -0.00039 -0.00091 -0.00105 -0.00199 -1.00853 D30 -0.93209 -0.00048 -0.00083 -0.00143 -0.00224 -0.93433 D31 1.15228 -0.00048 -0.00074 -0.00186 -0.00258 1.14970 D32 -3.01758 -0.00049 -0.00064 -0.00232 -0.00293 -3.02051 D33 -0.00824 0.00000 -0.00005 0.00028 0.00024 -0.00800 D34 3.14131 0.00000 0.00002 0.00029 0.00030 -3.14157 D35 3.13199 0.00000 -0.00006 0.00023 0.00017 3.13216 D36 -0.00164 0.00000 0.00000 0.00023 0.00024 -0.00140 D37 -0.00185 -0.00001 0.00002 -0.00047 -0.00045 -0.00229 D38 -3.13492 -0.00000 0.00006 -0.00018 -0.00011 -3.13503 D39 3.13175 -0.00001 -0.00004 -0.00047 -0.00052 3.13123 D40 -0.00132 -0.00000 -0.00000 -0.00018 -0.00018 -0.00150 D41 0.00550 0.00001 0.00001 0.00040 0.00041 0.00591 D42 -3.13066 0.00001 0.00004 0.00037 0.00041 -3.13026 D43 3.13858 0.00000 -0.00003 0.00010 0.00007 3.13865 D44 0.00242 0.00000 -0.00000 0.00008 0.00007 0.00249 D45 0.00086 -0.00000 -0.00002 -0.00014 -0.00016 0.00071 D46 -3.11907 0.00000 0.00010 0.00026 0.00036 -3.11871 D47 3.13704 -0.00000 -0.00004 -0.00011 -0.00015 3.13688 D48 0.01710 0.00001 0.00008 0.00029 0.00037 0.01747 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.020880 0.001800 NO RMS Displacement 0.005605 0.001200 NO Predicted change in Energy=-7.827996D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217081 0.458573 -0.258968 2 6 0 0.605328 1.347693 0.888389 3 6 0 1.790942 0.906473 1.783861 4 6 0 2.179579 -0.572732 1.690145 5 1 0 2.971411 -0.784583 2.412324 6 1 0 1.340689 -1.236182 1.913611 7 1 0 2.549848 -0.832028 0.698902 8 6 0 -1.015337 -0.194061 -0.224533 9 6 0 -1.394163 -1.058829 -1.247829 10 6 0 -0.545502 -1.274160 -2.325936 11 6 0 0.682797 -0.618055 -2.376721 12 6 0 1.059481 0.239883 -1.353369 13 1 0 2.007119 0.762362 -1.411365 14 1 0 1.345560 -0.773025 -3.219886 15 1 0 -0.839744 -1.941734 -3.126920 16 1 0 -2.355645 -1.556395 -1.202964 17 1 0 -1.687434 -0.024413 0.609632 18 1 0 2.669242 1.502016 1.528877 19 1 0 1.541076 1.167441 2.814380 20 35 0 0.911688 3.241903 0.256119 21 1 0 -0.274457 1.480880 1.512077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502563 0.000000 3 C 2.617404 1.549911 0.000000 4 C 2.951954 2.609427 1.532276 0.000000 5 H 4.033308 3.530910 2.155956 1.092438 0.000000 6 H 2.975700 2.875455 2.193293 1.092629 1.764060 7 H 2.832838 2.927156 2.185283 1.089448 1.765158 8 C 1.394980 2.498430 3.622157 3.743911 4.816211 9 C 2.424141 3.788501 4.816477 4.651840 5.703522 10 C 2.802901 4.304696 5.206204 4.903772 5.921104 11 C 2.420929 3.811969 4.567561 4.333799 5.310409 12 C 1.398277 2.541452 3.289618 3.343343 4.345739 13 H 2.150475 2.756175 3.205771 3.381063 4.235977 14 H 3.399609 4.682234 5.296845 4.984387 5.862194 15 H 3.886322 5.388067 6.256881 5.847614 6.822545 16 H 3.401491 4.644872 5.672832 5.468631 6.484098 17 H 2.148235 2.686473 3.787408 4.052400 5.052959 18 H 3.209090 2.166513 1.091374 2.137839 2.469883 19 H 3.420661 2.148850 1.092020 2.167900 2.453142 20 Br 2.914570 2.020311 2.925973 4.267953 5.010417 21 H 2.103169 1.086622 2.160945 3.204890 4.059363 6 7 8 9 10 6 H 0.000000 7 H 1.760944 0.000000 8 C 3.347916 3.737683 0.000000 9 C 4.183967 4.404137 1.392289 0.000000 10 C 4.640358 4.350438 2.408995 1.388852 0.000000 11 C 4.384274 3.604320 2.774048 2.404671 1.393474 12 C 3.595971 2.753543 2.401552 2.778158 2.411262 13 H 3.936213 2.699974 3.385049 3.861631 3.391125 14 H 5.154351 4.100084 3.857613 3.387739 2.150905 15 H 5.537061 5.230458 3.392498 2.148926 1.083424 16 H 4.845458 5.310900 2.147023 1.083527 2.148800 17 H 3.512588 4.314483 1.084585 2.146202 3.388722 18 H 3.067702 2.480096 4.418964 5.547908 5.735967 19 H 2.574673 3.080705 4.198086 5.483926 6.061194 20 Br 4.794222 4.413223 3.968664 5.106378 5.402336 21 H 3.186276 3.739986 2.523914 3.914197 4.732236 11 12 13 14 15 11 C 0.000000 12 C 1.387515 0.000000 13 H 2.142729 1.083681 0.000000 14 H 1.083604 2.142827 2.462889 0.000000 15 H 2.152453 3.392932 4.284843 2.479934 0.000000 16 H 3.389737 3.861647 4.945075 4.287255 2.479526 17 H 3.858589 3.386557 4.284059 4.942133 4.284450 18 H 4.867685 3.534353 3.103308 5.429429 6.771177 19 H 5.556273 4.296793 4.270622 6.341609 7.115779 20 Br 4.677982 3.409460 3.182546 5.328274 6.432927 21 H 4.521572 3.395621 3.777349 5.485984 5.792592 16 17 18 19 20 16 H 0.000000 17 H 2.465558 0.000000 18 H 6.485855 4.706975 0.000000 19 H 6.224369 4.087139 1.742761 0.000000 20 Br 5.985653 4.189179 2.781388 3.353241 0.000000 21 H 4.574694 2.253179 2.943822 2.256191 2.466895 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4235440 0.5882421 0.4964478 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 743.4175587524 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.08D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.003070 0.002527 -0.001538 Rot= 0.999999 0.000768 0.000113 0.001046 Ang= 0.15 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82902570 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002989520 0.002308561 -0.002802522 2 6 -0.005571744 -0.003769638 0.005506205 3 6 0.005488214 0.002426744 -0.006093206 4 6 -0.002872765 -0.000951344 0.003349429 5 1 0.000002292 0.000003266 0.000004200 6 1 0.000002006 -0.000006345 -0.000005290 7 1 -0.000004740 -0.000003561 -0.000004371 8 6 0.000000417 -0.000003831 -0.000002675 9 6 0.000000097 0.000006829 0.000001832 10 6 -0.000000250 0.000006073 -0.000004234 11 6 0.000001270 -0.000002997 -0.000000952 12 6 -0.000003590 0.000012635 0.000005608 13 1 0.000001608 -0.000004613 0.000002261 14 1 -0.000004330 -0.000000113 -0.000001148 15 1 -0.000002332 0.000000153 -0.000000467 16 1 0.000001612 0.000000156 0.000001499 17 1 0.000000512 0.000006228 0.000004464 18 1 0.000001972 -0.000019917 0.000013986 19 1 -0.000005931 0.000003750 0.000007750 20 35 -0.000006913 -0.000017739 0.000013003 21 1 -0.000016924 0.000005703 0.000004629 ------------------------------------------------------------------- Cartesian Forces: Max 0.006093206 RMS 0.001742144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004117617 RMS 0.000679492 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 58 out of 61 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= -7.70D-06 DEPred=-7.83D-06 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 3.63D-02 DXNew= 1.4283D+00 1.0901D-01 Trust test= 9.84D-01 RLast= 3.63D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00258 0.00327 0.01242 0.01685 0.01889 Eigenvalues --- 0.02063 0.02180 0.02239 0.02313 0.02581 Eigenvalues --- 0.02726 0.02859 0.03567 0.04119 0.05204 Eigenvalues --- 0.05271 0.05503 0.07535 0.10083 0.11021 Eigenvalues --- 0.11845 0.12401 0.12610 0.13207 0.14404 Eigenvalues --- 0.14570 0.15699 0.15847 0.16176 0.17020 Eigenvalues --- 0.20142 0.20969 0.21679 0.22059 0.22716 Eigenvalues --- 0.24429 0.27936 0.30340 0.31552 0.33500 Eigenvalues --- 0.33712 0.34127 0.34589 0.34962 0.35257 Eigenvalues --- 0.35420 0.35571 0.35581 0.35654 0.35756 Eigenvalues --- 0.36348 0.42374 0.42462 0.44820 0.47232 Eigenvalues --- 0.485201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.00742937D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96665 0.03335 Iteration 1 RMS(Cart)= 0.00074595 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83943 -0.00001 0.00001 -0.00003 -0.00003 2.83941 R2 2.63613 -0.00001 0.00001 -0.00001 -0.00000 2.63613 R3 2.64236 -0.00001 -0.00001 -0.00001 -0.00002 2.64234 R4 2.92891 0.00000 0.00001 -0.00003 -0.00002 2.92889 R5 3.81783 -0.00002 -0.00010 -0.00005 -0.00015 3.81769 R6 2.05342 0.00002 0.00001 0.00004 0.00005 2.05347 R7 2.89558 -0.00001 -0.00001 -0.00004 -0.00005 2.89553 R8 2.06240 -0.00001 -0.00000 -0.00003 -0.00004 2.06236 R9 2.06362 0.00001 0.00000 0.00003 0.00003 2.06365 R10 2.06441 0.00000 0.00001 0.00001 0.00001 2.06442 R11 2.06477 0.00000 0.00000 0.00000 0.00001 2.06478 R12 2.05876 0.00000 -0.00000 0.00001 0.00001 2.05877 R13 2.63104 -0.00001 -0.00001 -0.00002 -0.00003 2.63101 R14 2.04957 0.00000 0.00000 0.00001 0.00001 2.04958 R15 2.62455 0.00000 0.00001 0.00001 0.00001 2.62456 R16 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R17 2.63328 -0.00000 -0.00000 -0.00000 -0.00001 2.63328 R18 2.04737 0.00000 -0.00000 0.00000 0.00000 2.04738 R19 2.62202 0.00001 0.00001 0.00001 0.00002 2.62204 R20 2.04771 -0.00000 -0.00000 -0.00000 -0.00000 2.04771 R21 2.04786 -0.00000 0.00000 -0.00001 -0.00000 2.04786 A1 2.07861 -0.00002 -0.00000 -0.00006 -0.00006 2.07855 A2 2.13475 0.00001 0.00000 0.00004 0.00004 2.13479 A3 2.06963 0.00001 0.00000 0.00002 0.00002 2.06965 A4 2.06052 0.00001 0.00005 -0.00003 0.00002 2.06054 A5 1.93372 -0.00146 0.00009 -0.00007 0.00002 1.93374 A6 1.87717 0.00150 -0.00013 0.00009 -0.00005 1.87713 A7 1.90892 -0.00012 0.00004 -0.00003 0.00001 1.90893 A8 1.89930 0.00017 -0.00006 0.00011 0.00005 1.89935 A9 1.75940 -0.00003 -0.00000 -0.00007 -0.00007 1.75933 A10 2.01917 0.00007 0.00004 0.00018 0.00022 2.01938 A11 1.90211 -0.00005 -0.00003 0.00016 0.00013 1.90224 A12 1.87775 0.00003 0.00004 -0.00017 -0.00013 1.87762 A13 1.88428 0.00154 -0.00017 0.00005 -0.00012 1.88416 A14 1.92458 -0.00159 0.00012 -0.00017 -0.00005 1.92453 A15 1.84857 -0.00001 0.00000 -0.00007 -0.00007 1.84850 A16 1.90775 -0.00001 -0.00002 -0.00006 -0.00008 1.90768 A17 1.95944 0.00001 0.00006 0.00003 0.00009 1.95953 A18 1.95154 0.00000 -0.00004 0.00006 0.00003 1.95157 A19 1.87921 0.00000 -0.00001 0.00002 0.00001 1.87922 A20 1.88491 0.00001 0.00001 0.00003 0.00004 1.88495 A21 1.87812 -0.00001 -0.00000 -0.00008 -0.00008 1.87804 A22 2.10927 0.00000 -0.00000 0.00000 0.00000 2.10927 A23 2.08665 -0.00001 -0.00001 -0.00005 -0.00006 2.08658 A24 2.08727 0.00001 0.00001 0.00005 0.00006 2.08733 A25 2.09505 0.00000 0.00000 -0.00001 -0.00001 2.09504 A26 2.09005 -0.00000 -0.00000 0.00002 0.00001 2.09006 A27 2.09806 0.00000 -0.00000 -0.00001 -0.00001 2.09805 A28 2.08738 -0.00000 -0.00000 0.00001 0.00001 2.08739 A29 2.09841 -0.00000 0.00000 -0.00002 -0.00002 2.09839 A30 2.09736 0.00000 -0.00000 0.00001 0.00001 2.09737 A31 2.09851 -0.00000 -0.00000 0.00000 -0.00000 2.09850 A32 2.09457 -0.00000 -0.00001 -0.00003 -0.00003 2.09454 A33 2.09010 0.00000 0.00001 0.00003 0.00003 2.09013 A34 2.10646 -0.00000 0.00000 -0.00002 -0.00002 2.10644 A35 2.08668 0.00000 -0.00000 0.00004 0.00003 2.08671 A36 2.08983 0.00000 0.00000 -0.00001 -0.00001 2.08982 D1 1.96989 0.00103 0.00017 0.00089 0.00106 1.97095 D2 -2.09335 -0.00054 0.00035 0.00075 0.00111 -2.09224 D3 -0.18575 -0.00048 0.00033 0.00069 0.00101 -0.18474 D4 -1.15006 0.00103 0.00011 0.00073 0.00084 -1.14922 D5 1.06988 -0.00054 0.00030 0.00059 0.00089 1.07077 D6 2.97748 -0.00048 0.00027 0.00053 0.00080 2.97828 D7 -3.10637 -0.00000 -0.00006 -0.00018 -0.00023 -3.10660 D8 0.03665 -0.00000 -0.00006 -0.00009 -0.00015 0.03650 D9 0.01439 -0.00000 -0.00000 -0.00002 -0.00002 0.01437 D10 -3.12577 0.00000 -0.00000 0.00006 0.00006 -3.12571 D11 3.10932 0.00000 0.00006 0.00016 0.00022 3.10953 D12 -0.05441 0.00000 0.00008 0.00029 0.00036 -0.05405 D13 -0.01074 -0.00000 0.00000 0.00000 0.00000 -0.01074 D14 3.10871 0.00000 0.00002 0.00013 0.00015 3.10886 D15 -0.31416 -0.00412 -0.00000 0.00000 -0.00000 -0.31416 D16 1.81212 -0.00209 -0.00022 0.00032 0.00010 1.81222 D17 -2.47426 -0.00210 -0.00021 0.00023 0.00002 -2.47424 D18 -2.54591 -0.00193 -0.00020 0.00015 -0.00005 -2.54596 D19 -0.41963 0.00010 -0.00043 0.00048 0.00005 -0.41958 D20 1.57717 0.00008 -0.00042 0.00039 -0.00003 1.57714 D21 1.83037 -0.00192 -0.00019 0.00019 -0.00000 1.83036 D22 -2.32653 0.00011 -0.00041 0.00051 0.00010 -2.32644 D23 -0.32973 0.00009 -0.00041 0.00042 0.00002 -0.32971 D24 -3.06976 0.00079 -0.00010 0.00009 -0.00001 -3.06977 D25 -0.98572 0.00079 -0.00009 0.00009 0.00000 -0.98572 D26 1.12725 0.00079 -0.00008 0.00005 -0.00002 1.12723 D27 1.07765 -0.00039 0.00004 -0.00029 -0.00025 1.07740 D28 -3.12150 -0.00039 0.00005 -0.00029 -0.00023 -3.12173 D29 -1.00853 -0.00039 0.00007 -0.00032 -0.00026 -1.00878 D30 -0.93433 -0.00039 0.00007 -0.00015 -0.00007 -0.93441 D31 1.14970 -0.00039 0.00009 -0.00014 -0.00006 1.14964 D32 -3.02051 -0.00040 0.00010 -0.00018 -0.00008 -3.02060 D33 -0.00800 0.00000 -0.00001 0.00001 -0.00000 -0.00800 D34 -3.14157 -0.00000 -0.00001 -0.00004 -0.00005 3.14156 D35 3.13216 -0.00000 -0.00001 -0.00008 -0.00008 3.13208 D36 -0.00140 -0.00000 -0.00001 -0.00012 -0.00013 -0.00154 D37 -0.00229 0.00000 0.00001 0.00003 0.00004 -0.00225 D38 -3.13503 -0.00000 0.00000 -0.00003 -0.00003 -3.13506 D39 3.13123 0.00000 0.00002 0.00008 0.00010 3.13133 D40 -0.00150 -0.00000 0.00001 0.00001 0.00002 -0.00148 D41 0.00591 -0.00000 -0.00001 -0.00005 -0.00006 0.00584 D42 -3.13026 -0.00000 -0.00001 -0.00004 -0.00005 -3.13031 D43 3.13865 0.00000 -0.00000 0.00001 0.00001 3.13866 D44 0.00249 0.00000 -0.00000 0.00002 0.00002 0.00251 D45 0.00071 0.00000 0.00001 0.00004 0.00004 0.00075 D46 -3.11871 -0.00000 -0.00001 -0.00009 -0.00010 -3.11881 D47 3.13688 0.00000 0.00001 0.00003 0.00003 3.13691 D48 0.01747 -0.00000 -0.00001 -0.00010 -0.00011 0.01735 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002325 0.001800 NO RMS Displacement 0.000746 0.001200 YES Predicted change in Energy=-3.608267D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216976 0.458292 -0.258860 2 6 0 0.605079 1.347397 0.888539 3 6 0 1.790976 0.906519 1.783787 4 6 0 2.180378 -0.572459 1.690076 5 1 0 2.972405 -0.783787 2.412204 6 1 0 1.341914 -1.236424 1.913626 7 1 0 2.550672 -0.831620 0.698802 8 6 0 -1.015771 -0.193742 -0.224843 9 6 0 -1.394686 -1.058283 -1.248276 10 6 0 -0.545774 -1.273989 -2.326120 11 6 0 0.682880 -0.618523 -2.376464 12 6 0 1.059645 0.239223 -1.352967 13 1 0 2.007617 0.761131 -1.410587 14 1 0 1.345835 -0.773849 -3.219410 15 1 0 -0.840083 -1.941419 -3.127200 16 1 0 -2.356399 -1.555425 -1.203725 17 1 0 -1.688044 -0.023695 0.609105 18 1 0 2.669054 1.502403 1.528923 19 1 0 1.541020 1.167319 2.814347 20 35 0 0.910582 3.241753 0.256534 21 1 0 -0.274719 1.480206 1.512336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502550 0.000000 3 C 2.617402 1.549901 0.000000 4 C 2.952245 2.609574 1.532251 0.000000 5 H 4.033576 3.530968 2.155880 1.092444 0.000000 6 H 2.976113 2.875737 2.193335 1.092633 1.764075 7 H 2.833219 2.927362 2.185283 1.089453 1.765190 8 C 1.394980 2.498376 3.622567 3.745091 4.817439 9 C 2.424128 3.788448 4.816876 4.653066 5.704905 10 C 2.802882 4.304667 5.206376 4.904475 5.921959 11 C 2.420918 3.811973 4.567419 4.333748 5.310422 12 C 1.398268 2.541462 3.289279 3.342900 4.345310 13 H 2.150485 2.756230 3.205011 3.379707 4.234539 14 H 3.399610 4.682270 5.296581 4.983981 5.861818 15 H 3.886304 5.388039 6.257077 5.848366 6.823502 16 H 3.401483 4.644814 5.673369 5.470161 6.485871 17 H 2.148202 2.686334 3.787975 4.053928 5.054571 18 H 3.209209 2.166589 1.091354 2.137715 2.469589 19 H 3.420587 2.148756 1.092038 2.167854 2.453038 20 Br 2.914511 2.020234 2.925904 4.267978 5.010289 21 H 2.103142 1.086648 2.160994 3.205078 4.059463 6 7 8 9 10 6 H 0.000000 7 H 1.760898 0.000000 8 C 3.349465 3.738920 0.000000 9 C 4.185492 4.405489 1.392273 0.000000 10 C 4.641145 4.351300 2.408982 1.388859 0.000000 11 C 4.384176 3.604347 2.774045 2.404678 1.393470 12 C 3.595531 2.753111 2.401557 2.778169 2.411266 13 H 3.934943 2.698385 3.385063 3.861642 3.391124 14 H 5.153838 4.099677 3.857608 3.387731 2.150881 15 H 5.537875 5.231363 3.392480 2.148923 1.083425 16 H 4.847387 5.312518 2.147015 1.083526 2.148800 17 H 3.514703 4.315959 1.084590 2.146228 3.388740 18 H 3.067648 2.480076 4.419336 5.548326 5.736272 19 H 2.574669 3.080696 4.198374 5.484212 6.061278 20 Br 4.794379 4.413373 3.968020 5.105783 5.402129 21 H 3.186631 3.740215 2.523698 3.913979 4.732103 11 12 13 14 15 11 C 0.000000 12 C 1.387525 0.000000 13 H 2.142730 1.083679 0.000000 14 H 1.083602 2.142855 2.462917 0.000000 15 H 2.152458 3.392944 4.284850 2.479911 0.000000 16 H 3.389737 3.861657 4.945085 4.287234 2.479508 17 H 3.858590 3.386539 4.284042 4.942133 4.284470 18 H 4.867778 3.534277 3.102854 5.429447 6.771516 19 H 5.556091 4.296463 4.269984 6.341329 7.115890 20 Br 4.678274 3.409970 3.183749 5.328854 6.432709 21 H 4.521550 3.395663 3.777513 5.486016 5.792447 16 17 18 19 20 16 H 0.000000 17 H 2.465614 0.000000 18 H 6.486359 4.707370 0.000000 19 H 6.224799 4.087598 1.742715 0.000000 20 Br 5.984851 4.188115 2.781463 3.353078 0.000000 21 H 4.574433 2.252783 2.943903 2.256112 2.466784 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4233198 0.5882767 0.4964609 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 743.4169892649 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.08D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.000367 -0.000373 0.000089 Rot= 1.000000 -0.000050 -0.000017 -0.000095 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) = -2923.82902573 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002976228 0.002320871 -0.002799358 2 6 -0.005572441 -0.003796866 0.005512802 3 6 0.005473631 0.002442299 -0.006048766 4 6 -0.002881491 -0.000970747 0.003337534 5 1 -0.000000317 -0.000000874 -0.000001580 6 1 -0.000000505 -0.000000816 -0.000001012 7 1 0.000000903 -0.000000941 -0.000000525 8 6 0.000000725 0.000002294 0.000000135 9 6 -0.000000907 -0.000001721 -0.000003162 10 6 -0.000002746 0.000001985 0.000001619 11 6 0.000000198 0.000001526 -0.000000396 12 6 0.000000620 -0.000000553 0.000000393 13 1 -0.000000130 0.000002257 -0.000000524 14 1 -0.000000980 0.000002133 -0.000000353 15 1 -0.000000891 0.000001807 -0.000000922 16 1 -0.000000759 0.000001612 0.000000529 17 1 -0.000000028 -0.000000516 0.000000159 18 1 0.000002660 -0.000002174 0.000000439 19 1 0.000001976 -0.000000909 0.000002177 20 35 0.000000855 0.000001697 0.000000022 21 1 0.000003399 -0.000002363 0.000000789 ------------------------------------------------------------------- Cartesian Forces: Max 0.006048766 RMS 0.001740451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004121553 RMS 0.000680107 Search for a local minimum. Step number 4 out of a maximum of 115 on scan point 58 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.38D-08 DEPred=-3.61D-08 R= 9.37D-01 Trust test= 9.37D-01 RLast= 2.51D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00256 0.00349 0.01248 0.01692 0.01895 Eigenvalues --- 0.02061 0.02180 0.02239 0.02323 0.02582 Eigenvalues --- 0.02731 0.02859 0.03565 0.04111 0.05205 Eigenvalues --- 0.05264 0.05491 0.07451 0.10064 0.10967 Eigenvalues --- 0.11881 0.12450 0.12680 0.13173 0.14402 Eigenvalues --- 0.14612 0.15700 0.15843 0.16175 0.17161 Eigenvalues --- 0.20168 0.21185 0.21730 0.22091 0.22902 Eigenvalues --- 0.24464 0.27683 0.30285 0.31499 0.33515 Eigenvalues --- 0.33736 0.34077 0.34612 0.34957 0.35384 Eigenvalues --- 0.35444 0.35570 0.35581 0.35664 0.35756 Eigenvalues --- 0.36339 0.42358 0.42500 0.44819 0.47231 Eigenvalues --- 0.485551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.91263774D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87411 0.12260 0.00329 Iteration 1 RMS(Cart)= 0.00008112 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83941 -0.00000 0.00000 -0.00001 -0.00001 2.83940 R2 2.63613 0.00000 0.00000 -0.00000 -0.00000 2.63613 R3 2.64234 0.00000 0.00000 0.00000 0.00000 2.64235 R4 2.92889 -0.00000 0.00000 -0.00000 -0.00000 2.92889 R5 3.81769 0.00000 0.00001 -0.00000 0.00001 3.81770 R6 2.05347 -0.00000 -0.00001 -0.00000 -0.00001 2.05346 R7 2.89553 -0.00000 0.00001 -0.00001 -0.00000 2.89553 R8 2.06236 0.00000 0.00000 -0.00000 0.00000 2.06236 R9 2.06365 0.00000 -0.00000 0.00001 0.00000 2.06366 R10 2.06442 -0.00000 -0.00000 -0.00000 -0.00000 2.06442 R11 2.06478 0.00000 -0.00000 0.00000 0.00000 2.06478 R12 2.05877 -0.00000 -0.00000 0.00000 -0.00000 2.05877 R13 2.63101 0.00000 0.00000 0.00000 0.00001 2.63102 R14 2.04958 -0.00000 -0.00000 0.00000 -0.00000 2.04958 R15 2.62456 -0.00000 -0.00000 -0.00000 -0.00000 2.62456 R16 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R17 2.63328 0.00000 0.00000 0.00000 0.00000 2.63328 R18 2.04738 0.00000 -0.00000 0.00000 0.00000 2.04738 R19 2.62204 -0.00000 -0.00000 -0.00000 -0.00000 2.62204 R20 2.04771 -0.00000 0.00000 -0.00000 -0.00000 2.04771 R21 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 A1 2.07855 0.00000 0.00001 0.00001 0.00002 2.07857 A2 2.13479 -0.00000 -0.00001 -0.00001 -0.00002 2.13478 A3 2.06965 -0.00000 -0.00000 0.00000 -0.00000 2.06964 A4 2.06054 0.00002 0.00000 0.00000 0.00000 2.06054 A5 1.93374 -0.00147 0.00001 -0.00001 0.00000 1.93374 A6 1.87713 0.00151 -0.00001 0.00001 0.00000 1.87713 A7 1.90893 -0.00012 0.00000 0.00001 0.00001 1.90894 A8 1.89935 0.00015 -0.00001 -0.00001 -0.00002 1.89933 A9 1.75933 -0.00002 0.00001 -0.00000 0.00001 1.75934 A10 2.01938 0.00004 -0.00002 0.00001 -0.00002 2.01936 A11 1.90224 -0.00005 -0.00002 0.00003 0.00001 1.90225 A12 1.87762 0.00005 0.00002 -0.00000 0.00002 1.87764 A13 1.88416 0.00156 -0.00000 -0.00001 -0.00002 1.88415 A14 1.92453 -0.00159 0.00002 -0.00001 0.00001 1.92454 A15 1.84850 -0.00001 0.00001 -0.00001 -0.00000 1.84850 A16 1.90768 -0.00000 0.00001 -0.00001 -0.00001 1.90767 A17 1.95953 -0.00000 -0.00001 0.00000 -0.00000 1.95952 A18 1.95157 0.00000 -0.00001 0.00001 -0.00000 1.95157 A19 1.87922 0.00000 -0.00000 0.00001 0.00000 1.87922 A20 1.88495 -0.00000 -0.00000 0.00000 -0.00000 1.88495 A21 1.87804 0.00000 0.00001 -0.00000 0.00001 1.87804 A22 2.10927 0.00000 -0.00000 0.00000 0.00000 2.10927 A23 2.08658 0.00000 0.00001 -0.00000 0.00001 2.08659 A24 2.08733 -0.00000 -0.00001 0.00000 -0.00001 2.08733 A25 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A26 2.09006 -0.00000 -0.00000 -0.00000 -0.00000 2.09006 A27 2.09805 0.00000 0.00000 0.00000 0.00001 2.09806 A28 2.08739 0.00000 -0.00000 0.00000 0.00000 2.08739 A29 2.09839 0.00000 0.00000 -0.00000 0.00000 2.09839 A30 2.09737 -0.00000 -0.00000 -0.00000 -0.00000 2.09737 A31 2.09850 0.00000 -0.00000 -0.00000 -0.00000 2.09850 A32 2.09454 0.00000 0.00000 -0.00000 0.00000 2.09454 A33 2.09013 -0.00000 -0.00000 0.00000 -0.00000 2.09013 A34 2.10644 0.00000 0.00000 -0.00000 0.00000 2.10644 A35 2.08671 -0.00000 -0.00000 -0.00000 -0.00001 2.08671 A36 2.08982 0.00000 0.00000 0.00000 0.00000 2.08983 D1 1.97095 0.00102 -0.00012 0.00001 -0.00010 1.97084 D2 -2.09224 -0.00054 -0.00010 0.00001 -0.00009 -2.09233 D3 -0.18474 -0.00048 -0.00010 0.00001 -0.00008 -0.18482 D4 -1.14922 0.00102 -0.00009 -0.00000 -0.00010 -1.14932 D5 1.07077 -0.00054 -0.00008 0.00000 -0.00008 1.07069 D6 2.97828 -0.00048 -0.00007 -0.00000 -0.00007 2.97820 D7 -3.10660 0.00000 0.00002 -0.00001 0.00002 -3.10658 D8 0.03650 -0.00000 0.00001 -0.00001 0.00001 0.03650 D9 0.01437 0.00000 0.00000 0.00001 0.00001 0.01438 D10 -3.12571 0.00000 -0.00001 0.00001 0.00000 -3.12571 D11 3.10953 0.00000 -0.00002 0.00001 -0.00001 3.10952 D12 -0.05405 -0.00000 -0.00004 -0.00001 -0.00004 -0.05410 D13 -0.01074 -0.00000 -0.00000 -0.00001 -0.00001 -0.01075 D14 3.10886 -0.00000 -0.00002 -0.00002 -0.00004 3.10882 D15 -0.31416 -0.00412 0.00000 0.00000 -0.00000 -0.31416 D16 1.81222 -0.00209 -0.00003 0.00001 -0.00003 1.81220 D17 -2.47424 -0.00210 -0.00002 0.00001 -0.00001 -2.47425 D18 -2.54596 -0.00193 -0.00001 0.00000 -0.00001 -2.54597 D19 -0.41958 0.00010 -0.00005 0.00001 -0.00004 -0.41961 D20 1.57714 0.00009 -0.00004 0.00001 -0.00002 1.57712 D21 1.83036 -0.00193 -0.00002 0.00000 -0.00001 1.83035 D22 -2.32644 0.00011 -0.00005 0.00001 -0.00004 -2.32648 D23 -0.32971 0.00009 -0.00004 0.00002 -0.00003 -0.32974 D24 -3.06977 0.00078 -0.00001 0.00008 0.00007 -3.06970 D25 -0.98572 0.00078 -0.00001 0.00008 0.00007 -0.98565 D26 1.12723 0.00078 -0.00000 0.00008 0.00008 1.12731 D27 1.07740 -0.00038 0.00004 0.00005 0.00008 1.07749 D28 -3.12173 -0.00038 0.00003 0.00005 0.00008 -3.12165 D29 -1.00878 -0.00038 0.00004 0.00005 0.00009 -1.00869 D30 -0.93441 -0.00040 0.00002 0.00007 0.00009 -0.93432 D31 1.14964 -0.00040 0.00002 0.00007 0.00009 1.14973 D32 -3.02060 -0.00040 0.00002 0.00007 0.00009 -3.02050 D33 -0.00800 -0.00000 -0.00000 -0.00001 -0.00001 -0.00801 D34 3.14156 -0.00000 0.00001 -0.00001 -0.00000 3.14156 D35 3.13208 0.00000 0.00001 -0.00001 0.00000 3.13209 D36 -0.00154 0.00000 0.00002 -0.00001 0.00001 -0.00153 D37 -0.00225 -0.00000 -0.00000 0.00000 -0.00000 -0.00225 D38 -3.13506 0.00000 0.00000 -0.00000 0.00000 -3.13506 D39 3.13133 -0.00000 -0.00001 0.00000 -0.00001 3.13132 D40 -0.00148 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 D41 0.00584 0.00000 0.00001 -0.00000 0.00001 0.00585 D42 -3.13031 0.00000 0.00001 0.00001 0.00002 -3.13029 D43 3.13866 0.00000 -0.00000 0.00000 0.00000 3.13866 D44 0.00251 0.00000 -0.00000 0.00001 0.00001 0.00252 D45 0.00075 -0.00000 -0.00000 0.00000 -0.00000 0.00075 D46 -3.11881 0.00000 0.00001 0.00002 0.00003 -3.11878 D47 3.13691 -0.00000 -0.00000 -0.00001 -0.00001 3.13690 D48 0.01735 0.00000 0.00001 0.00001 0.00002 0.01737 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000277 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-5.769995D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5026 -DE/DX = 0.0 ! ! R2 R(1,8) 1.395 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3983 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5499 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0202 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0866 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5323 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0914 -DE/DX = 0.0 ! ! R9 R(3,19) 1.092 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0924 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0895 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3923 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0846 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3889 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3935 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3875 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0837 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.0924 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.3146 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.582 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.0603 -DE/DX = 0.0 ! ! A5 A(1,2,20) 110.7951 -DE/DX = -0.0015 ! ! A6 A(1,2,21) 107.5514 -DE/DX = 0.0015 ! ! A7 A(3,2,20) 109.3735 -DE/DX = -0.0001 ! ! A8 A(3,2,21) 108.8248 -DE/DX = 0.0002 ! ! A9 A(20,2,21) 100.8022 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.702 -DE/DX = 0.0 ! ! A11 A(2,3,18) 108.9905 -DE/DX = -0.0001 ! ! A12 A(2,3,19) 107.5797 -DE/DX = 0.0001 ! ! A13 A(4,3,18) 107.9547 -DE/DX = 0.0016 ! ! A14 A(4,3,19) 110.2674 -DE/DX = -0.0016 ! ! A15 A(18,3,19) 105.9111 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.3017 -DE/DX = 0.0 ! ! A17 A(3,4,6) 112.2726 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.8167 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.6714 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.9997 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.6036 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.8521 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.5525 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.5954 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.0372 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7517 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.2095 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.5984 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.229 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1707 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.2355 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0081 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.7557 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6901 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.5599 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.7381 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 112.927 -DE/DX = 0.001 ! ! D2 D(8,1,2,20) -119.8768 -DE/DX = -0.0005 ! ! D3 D(8,1,2,21) -10.5848 -DE/DX = -0.0005 ! ! D4 D(12,1,2,3) -65.8455 -DE/DX = 0.001 ! ! D5 D(12,1,2,20) 61.3507 -DE/DX = -0.0005 ! ! D6 D(12,1,2,21) 170.6426 -DE/DX = -0.0005 ! ! D7 D(2,1,8,9) -177.9953 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 2.0911 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.8234 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.0902 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 178.1632 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -3.097 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.6154 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 178.1245 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -18.0002 -DE/DX = -0.0041 ! ! D16 D(1,2,3,18) 103.8328 -DE/DX = -0.0021 ! ! D17 D(1,2,3,19) -141.7636 -DE/DX = -0.0021 ! ! D18 D(20,2,3,4) -145.873 -DE/DX = -0.0019 ! ! D19 D(20,2,3,18) -24.04 -DE/DX = 0.0001 ! ! D20 D(20,2,3,19) 90.3637 -DE/DX = 0.0001 ! ! D21 D(21,2,3,4) 104.8721 -DE/DX = -0.0019 ! ! D22 D(21,2,3,18) -133.2949 -DE/DX = 0.0001 ! ! D23 D(21,2,3,19) -18.8913 -DE/DX = 0.0001 ! ! D24 D(2,3,4,5) -175.8848 -DE/DX = 0.0008 ! ! D25 D(2,3,4,6) -56.4777 -DE/DX = 0.0008 ! ! D26 D(2,3,4,7) 64.5854 -DE/DX = 0.0008 ! ! D27 D(18,3,4,5) 61.7308 -DE/DX = -0.0004 ! ! D28 D(18,3,4,6) -178.8621 -DE/DX = -0.0004 ! ! D29 D(18,3,4,7) -57.799 -DE/DX = -0.0004 ! ! D30 D(19,3,4,5) -53.5376 -DE/DX = -0.0004 ! ! D31 D(19,3,4,6) 65.8696 -DE/DX = -0.0004 ! ! D32 D(19,3,4,7) -173.0674 -DE/DX = -0.0004 ! ! D33 D(1,8,9,10) -0.4586 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.9984 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.455 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.088 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.129 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.626 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.412 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) -0.085 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.3347 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.3535 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.832 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.1438 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) 0.0429 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.6947 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.7319 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.9943 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01537182 RMS(Int)= 0.00824227 Iteration 2 RMS(Cart)= 0.00021512 RMS(Int)= 0.00824135 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00824135 Iteration 1 RMS(Cart)= 0.00997982 RMS(Int)= 0.00536012 Iteration 2 RMS(Cart)= 0.00648664 RMS(Int)= 0.00593751 Iteration 3 RMS(Cart)= 0.00421742 RMS(Int)= 0.00681997 Iteration 4 RMS(Cart)= 0.00274272 RMS(Int)= 0.00753695 Iteration 5 RMS(Cart)= 0.00178398 RMS(Int)= 0.00804735 Iteration 6 RMS(Cart)= 0.00116052 RMS(Int)= 0.00839449 Iteration 7 RMS(Cart)= 0.00075501 RMS(Int)= 0.00862591 Iteration 8 RMS(Cart)= 0.00049122 RMS(Int)= 0.00877864 Iteration 9 RMS(Cart)= 0.00031960 RMS(Int)= 0.00887889 Iteration 10 RMS(Cart)= 0.00020795 RMS(Int)= 0.00894446 Iteration 11 RMS(Cart)= 0.00013531 RMS(Int)= 0.00898728 Iteration 12 RMS(Cart)= 0.00008804 RMS(Int)= 0.00901520 Iteration 13 RMS(Cart)= 0.00005728 RMS(Int)= 0.00903339 Iteration 14 RMS(Cart)= 0.00003727 RMS(Int)= 0.00904524 Iteration 15 RMS(Cart)= 0.00002425 RMS(Int)= 0.00905295 Iteration 16 RMS(Cart)= 0.00001578 RMS(Int)= 0.00905797 Iteration 17 RMS(Cart)= 0.00001027 RMS(Int)= 0.00906124 Iteration 18 RMS(Cart)= 0.00000668 RMS(Int)= 0.00906337 Iteration 19 RMS(Cart)= 0.00000435 RMS(Int)= 0.00906475 Iteration 20 RMS(Cart)= 0.00000283 RMS(Int)= 0.00906565 Iteration 21 RMS(Cart)= 0.00000184 RMS(Int)= 0.00906624 Iteration 22 RMS(Cart)= 0.00000120 RMS(Int)= 0.00906662 Iteration 23 RMS(Cart)= 0.00000078 RMS(Int)= 0.00906687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219593 0.462072 -0.258733 2 6 0 0.610927 1.361488 0.879498 3 6 0 1.762929 0.900693 1.808472 4 6 0 2.200580 -0.558967 1.646299 5 1 0 2.975543 -0.787240 2.381705 6 1 0 1.376263 -1.258739 1.804972 7 1 0 2.609947 -0.751290 0.654898 8 6 0 -1.020865 -0.175154 -0.224102 9 6 0 -1.403466 -1.048519 -1.238645 10 6 0 -0.550440 -1.288056 -2.308200 11 6 0 0.686066 -0.647555 -2.359232 12 6 0 1.066438 0.219035 -1.344553 13 1 0 2.020760 0.729172 -1.402919 14 1 0 1.352390 -0.821499 -3.195883 15 1 0 -0.847522 -1.962417 -3.102428 16 1 0 -2.371174 -1.533875 -1.193761 17 1 0 -1.696286 0.013506 0.603295 18 1 0 2.650855 1.499964 1.599386 19 1 0 1.473695 1.140381 2.833960 20 35 0 0.932948 3.269740 0.299396 21 1 0 -0.289620 1.478286 1.476404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502552 0.000000 3 C 2.616794 1.549978 0.000000 4 C 2.931890 2.608280 1.532465 0.000000 5 H 4.015963 3.530590 2.155956 1.092474 0.000000 6 H 2.925399 2.882330 2.193780 1.092866 1.764264 7 H 2.832095 2.917251 2.185685 1.089699 1.765450 8 C 1.394988 2.498389 3.610861 3.744786 4.810006 9 C 2.424135 3.788461 4.807328 4.642382 5.687787 10 C 2.802893 4.304680 5.204736 4.872139 5.888852 11 C 2.420943 3.811991 4.574545 4.283209 5.266660 12 C 1.398291 2.541474 3.300200 3.291923 4.306073 13 H 2.150514 2.756244 3.226287 3.315021 4.187421 14 H 3.399652 4.682300 5.308301 4.922913 5.809069 15 H 3.886320 5.388057 6.255301 5.814723 6.787679 16 H 3.401492 4.644831 5.659623 5.469672 6.475245 17 H 2.148231 2.686369 3.769049 4.074451 5.062601 18 H 3.231232 2.167653 1.091446 2.108115 2.439006 19 H 3.405529 2.147831 1.092123 2.196972 2.485117 20 Br 2.950150 2.020308 2.928918 4.252063 4.996729 21 H 2.074293 1.086704 2.157972 3.221857 4.075963 6 7 8 9 10 6 H 0.000000 7 H 1.761293 0.000000 8 C 3.322277 3.779864 0.000000 9 C 4.127311 4.447622 1.392281 0.000000 10 C 4.542161 4.365331 2.409007 1.388877 0.000000 11 C 4.265034 3.577298 2.774087 2.404710 1.393482 12 C 3.492752 2.705874 2.401589 2.778189 2.411272 13 H 3.828542 2.602599 3.385100 3.861670 3.391137 14 H 5.019990 4.051530 3.857666 3.387781 2.150910 15 H 5.433504 5.247707 3.392510 2.148947 1.083430 16 H 4.807430 5.370432 2.147020 1.083533 2.148831 17 H 3.535986 4.373925 1.084606 2.146248 3.388779 18 H 3.045865 2.441695 4.428618 5.566570 5.769798 19 H 2.612295 3.101257 4.159953 5.445682 6.036243 20 Br 4.792746 4.371200 3.994838 5.145072 5.456510 21 H 3.220936 3.748783 2.481996 3.872581 4.695093 11 12 13 14 15 11 C 0.000000 12 C 1.387529 0.000000 13 H 2.142737 1.083687 0.000000 14 H 1.083618 2.142873 2.462930 0.000000 15 H 2.152463 3.392949 4.284861 2.479928 0.000000 16 H 3.389779 3.861684 4.945120 4.287295 2.479551 17 H 3.858649 3.386591 4.284100 4.942207 4.284513 18 H 4.913542 3.580214 3.163064 5.483594 6.806892 19 H 5.548542 4.298221 4.291796 6.342137 7.089155 20 Br 4.740723 3.468024 3.245874 5.397328 6.489835 21 H 4.492579 3.373782 3.766900 5.460355 5.754598 16 17 18 19 20 16 H 0.000000 17 H 2.465617 0.000000 18 H 6.498201 4.700999 0.000000 19 H 6.177151 4.036645 1.743324 0.000000 20 Br 6.018427 4.196224 2.788061 3.354191 0.000000 21 H 4.531640 2.210568 2.943126 2.250871 2.467657 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4454240 0.5773395 0.4918275 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 741.8627942128 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.05D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.008061 0.019801 0.023167 Rot= 0.999997 -0.001864 -0.000290 0.001404 Ang= -0.27 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82721098 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005624094 0.004451501 -0.005751577 2 6 -0.010297748 -0.006176307 0.008740619 3 6 0.009920413 0.004036237 -0.010571498 4 6 -0.005469732 -0.002754185 0.006703935 5 1 0.000052205 -0.000036863 0.000008593 6 1 0.000425456 -0.000445303 -0.000128230 7 1 -0.000164961 0.000610984 0.000463197 8 6 -0.000044471 0.000088010 -0.000108250 9 6 0.000070205 -0.000041900 0.000168795 10 6 0.000133591 0.000058011 0.000011477 11 6 0.000078468 -0.000032837 -0.000227027 12 6 -0.000519710 0.000132056 -0.000477621 13 1 -0.000032394 0.000092521 -0.000024943 14 1 -0.000028446 -0.000028750 -0.000027184 15 1 -0.000000879 0.000006437 0.000004095 16 1 0.000015597 0.000008276 0.000020618 17 1 -0.000051409 0.000017926 -0.000020488 18 1 -0.001231727 0.002889110 0.000778943 19 1 0.000575695 -0.003043995 0.000206214 20 35 -0.000172282 -0.002313518 -0.001629890 21 1 0.001118034 0.002482590 0.001860224 ------------------------------------------------------------------- Cartesian Forces: Max 0.010571498 RMS 0.003223750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007965145 RMS 0.001561645 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 59 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00256 0.00349 0.01250 0.01691 0.01895 Eigenvalues --- 0.02062 0.02180 0.02239 0.02323 0.02583 Eigenvalues --- 0.02731 0.02859 0.03576 0.04108 0.05197 Eigenvalues --- 0.05254 0.05494 0.07447 0.10020 0.10970 Eigenvalues --- 0.11893 0.12461 0.12685 0.13191 0.14381 Eigenvalues --- 0.14592 0.15699 0.15841 0.16179 0.17175 Eigenvalues --- 0.20154 0.21161 0.21716 0.22092 0.22898 Eigenvalues --- 0.24469 0.27674 0.30269 0.31502 0.33511 Eigenvalues --- 0.33736 0.34082 0.34610 0.34958 0.35384 Eigenvalues --- 0.35445 0.35570 0.35581 0.35664 0.35761 Eigenvalues --- 0.36388 0.42360 0.42500 0.44820 0.47232 Eigenvalues --- 0.485551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.29450047D-03 EMin= 2.55859841D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02792450 RMS(Int)= 0.00064066 Iteration 2 RMS(Cart)= 0.00080748 RMS(Int)= 0.00015273 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00015273 Iteration 1 RMS(Cart)= 0.00000666 RMS(Int)= 0.00000361 Iteration 2 RMS(Cart)= 0.00000433 RMS(Int)= 0.00000400 Iteration 3 RMS(Cart)= 0.00000281 RMS(Int)= 0.00000460 Iteration 4 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000508 Iteration 5 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000542 Iteration 6 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83941 0.00067 0.00000 0.00127 0.00127 2.84068 R2 2.63615 -0.00003 0.00000 0.00043 0.00043 2.63657 R3 2.64239 0.00024 0.00000 -0.00034 -0.00034 2.64205 R4 2.92903 0.00116 0.00000 0.00644 0.00644 2.93548 R5 3.81783 -0.00174 0.00000 -0.00030 -0.00030 3.81753 R6 2.05357 0.00036 0.00000 -0.00063 -0.00063 2.05294 R7 2.89594 0.00028 0.00000 -0.00109 -0.00109 2.89485 R8 2.06253 0.00044 0.00000 -0.00141 -0.00141 2.06113 R9 2.06381 -0.00063 0.00000 0.00001 0.00001 2.06382 R10 2.06448 0.00005 0.00000 0.00007 0.00007 2.06455 R11 2.06522 -0.00005 0.00000 -0.00097 -0.00097 2.06425 R12 2.05923 -0.00059 0.00000 -0.00018 -0.00018 2.05905 R13 2.63103 -0.00008 0.00000 -0.00021 -0.00021 2.63082 R14 2.04961 0.00002 0.00000 0.00005 0.00005 2.04966 R15 2.62460 0.00007 0.00000 0.00001 0.00001 2.62461 R16 2.04758 -0.00002 0.00000 -0.00001 -0.00001 2.04757 R17 2.63330 -0.00014 0.00000 -0.00022 -0.00022 2.63308 R18 2.04739 -0.00001 0.00000 -0.00002 -0.00002 2.04737 R19 2.62205 0.00006 0.00000 0.00016 0.00016 2.62221 R20 2.04774 0.00001 0.00000 -0.00003 -0.00003 2.04771 R21 2.04787 0.00002 0.00000 -0.00028 -0.00028 2.04760 A1 2.07856 -0.00026 0.00000 -0.00271 -0.00271 2.07585 A2 2.13478 0.00047 0.00000 0.00317 0.00317 2.13794 A3 2.06965 -0.00021 0.00000 -0.00045 -0.00045 2.06921 A4 2.05968 0.00244 0.00000 0.00279 0.00239 2.06207 A5 1.97077 -0.00608 0.00000 -0.03916 -0.03912 1.93164 A6 1.83859 0.00402 0.00000 0.03598 0.03591 1.87450 A7 1.91180 0.00131 0.00000 0.00232 0.00195 1.91375 A8 1.89511 -0.00202 0.00000 0.00374 0.00332 1.89843 A9 1.76021 0.00026 0.00000 -0.00265 -0.00227 1.75795 A10 2.01751 0.00250 0.00000 0.00879 0.00838 2.02589 A11 1.90350 -0.00228 0.00000 -0.00087 -0.00149 1.90201 A12 1.87622 0.00099 0.00000 0.00007 -0.00021 1.87600 A13 1.84457 0.00387 0.00000 0.03785 0.03778 1.88236 A14 1.96497 -0.00536 0.00000 -0.04358 -0.04340 1.92157 A15 1.84921 0.00013 0.00000 -0.00158 -0.00112 1.84809 A16 1.90749 -0.00001 0.00000 -0.00069 -0.00069 1.90680 A17 1.95964 0.00110 0.00000 0.00091 0.00091 1.96054 A18 1.95161 -0.00093 0.00000 0.00048 0.00048 1.95209 A19 1.87919 -0.00035 0.00000 0.00084 0.00084 1.88003 A20 1.88501 0.00021 0.00000 -0.00124 -0.00124 1.88377 A21 1.87805 -0.00004 0.00000 -0.00036 -0.00036 1.87769 A22 2.10926 0.00003 0.00000 0.00040 0.00040 2.10966 A23 2.08660 0.00002 0.00000 -0.00024 -0.00024 2.08636 A24 2.08733 -0.00005 0.00000 -0.00017 -0.00017 2.08716 A25 2.09505 0.00009 0.00000 -0.00008 -0.00008 2.09497 A26 2.09005 -0.00007 0.00000 0.00011 0.00011 2.09016 A27 2.09807 -0.00003 0.00000 -0.00004 -0.00004 2.09803 A28 2.08739 0.00003 0.00000 -0.00026 -0.00026 2.08713 A29 2.09840 -0.00002 0.00000 0.00002 0.00002 2.09842 A30 2.09736 -0.00002 0.00000 0.00024 0.00024 2.09760 A31 2.09849 -0.00016 0.00000 0.00035 0.00035 2.09884 A32 2.09455 0.00003 0.00000 -0.00011 -0.00011 2.09443 A33 2.09013 0.00013 0.00000 -0.00023 -0.00023 2.08990 A34 2.10644 0.00021 0.00000 0.00004 0.00004 2.10648 A35 2.08672 -0.00013 0.00000 0.00011 0.00011 2.08683 A36 2.08982 -0.00008 0.00000 -0.00018 -0.00018 2.08964 D1 1.94483 0.00117 0.00000 -0.00357 -0.00359 1.94124 D2 -2.07806 -0.00077 0.00000 -0.03797 -0.03762 -2.11568 D3 -0.17310 -0.00095 0.00000 -0.03867 -0.03900 -0.21210 D4 -1.17533 0.00100 0.00000 -0.00407 -0.00410 -1.17943 D5 1.08496 -0.00094 0.00000 -0.03848 -0.03813 1.04683 D6 2.98992 -0.00112 0.00000 -0.03918 -0.03951 2.95041 D7 -3.10658 0.00000 0.00000 -0.00015 -0.00015 -3.10674 D8 0.03650 -0.00007 0.00000 0.00022 0.00022 0.03672 D9 0.01438 0.00017 0.00000 0.00038 0.00038 0.01477 D10 -3.12571 0.00010 0.00000 0.00076 0.00076 -3.12496 D11 3.10952 0.00005 0.00000 0.00052 0.00052 3.11004 D12 -0.05410 0.00003 0.00000 -0.00086 -0.00086 -0.05496 D13 -0.01075 -0.00012 0.00000 0.00004 0.00004 -0.01071 D14 3.10882 -0.00014 0.00000 -0.00134 -0.00134 3.10748 D15 -0.20944 -0.00797 0.00000 0.00000 0.00000 -0.20944 D16 1.86509 -0.00301 0.00000 0.05395 0.05389 1.91898 D17 -2.42064 -0.00348 0.00000 0.05169 0.05172 -2.36892 D18 -2.49677 -0.00265 0.00000 0.05253 0.05259 -2.44418 D19 -0.42224 0.00231 0.00000 0.10648 0.10649 -0.31575 D20 1.57521 0.00184 0.00000 0.10422 0.10432 1.67953 D21 1.87923 -0.00257 0.00000 0.05265 0.05265 1.93188 D22 -2.32943 0.00239 0.00000 0.10660 0.10654 -2.22288 D23 -0.33197 0.00191 0.00000 0.10434 0.10437 -0.22760 D24 -3.08950 0.00071 0.00000 0.01720 0.01727 -3.07223 D25 -1.00555 0.00097 0.00000 0.01836 0.01843 -0.98712 D26 1.10752 0.00104 0.00000 0.01889 0.01897 1.12648 D27 1.08693 -0.00073 0.00000 -0.01447 -0.01477 1.07215 D28 -3.11230 -0.00048 0.00000 -0.01330 -0.01361 -3.12591 D29 -0.99924 -0.00041 0.00000 -0.01277 -0.01308 -1.01231 D30 -0.92391 -0.00047 0.00000 -0.01292 -0.01268 -0.93660 D31 1.16004 -0.00022 0.00000 -0.01175 -0.01152 1.14852 D32 -3.01008 -0.00015 0.00000 -0.01122 -0.01099 -3.02106 D33 -0.00801 -0.00011 0.00000 -0.00044 -0.00044 -0.00845 D34 3.14156 -0.00007 0.00000 0.00020 0.00020 -3.14142 D35 3.13209 -0.00004 0.00000 -0.00081 -0.00081 3.13127 D36 -0.00153 -0.00000 0.00000 -0.00017 -0.00017 -0.00170 D37 -0.00225 -0.00001 0.00000 0.00007 0.00007 -0.00218 D38 -3.13506 0.00003 0.00000 0.00052 0.00052 -3.13455 D39 3.13132 -0.00005 0.00000 -0.00058 -0.00058 3.13075 D40 -0.00149 -0.00001 0.00000 -0.00013 -0.00013 -0.00162 D41 0.00585 0.00006 0.00000 0.00034 0.00034 0.00619 D42 -3.13029 0.00005 0.00000 0.00054 0.00054 -3.12976 D43 3.13866 0.00002 0.00000 -0.00010 -0.00010 3.13856 D44 0.00252 0.00001 0.00000 0.00009 0.00009 0.00261 D45 0.00075 0.00000 0.00000 -0.00040 -0.00040 0.00035 D46 -3.11878 0.00002 0.00000 0.00098 0.00098 -3.11780 D47 3.13690 0.00002 0.00000 -0.00059 -0.00059 3.13631 D48 0.01737 0.00004 0.00000 0.00079 0.00079 0.01816 Item Value Threshold Converged? Maximum Force 0.003287 0.000450 NO RMS Force 0.000846 0.000300 NO Maximum Displacement 0.140894 0.001800 NO RMS Displacement 0.027729 0.001200 NO Predicted change in Energy=-6.921407D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217151 0.460641 -0.260264 2 6 0 0.607411 1.356798 0.881786 3 6 0 1.762726 0.896631 1.812650 4 6 0 2.213852 -0.559002 1.656789 5 1 0 2.975916 -0.782256 2.407122 6 1 0 1.392453 -1.265349 1.796831 7 1 0 2.645480 -0.746713 0.674092 8 6 0 -1.021252 -0.180874 -0.222263 9 6 0 -1.406195 -1.051679 -1.237969 10 6 0 -0.557916 -1.284266 -2.312826 11 6 0 0.675975 -0.639286 -2.367475 12 6 0 1.058976 0.224479 -1.351262 13 1 0 2.010778 0.738569 -1.413284 14 1 0 1.338422 -0.807305 -3.208383 15 1 0 -0.856990 -1.956275 -3.108288 16 1 0 -2.372231 -1.540072 -1.190240 17 1 0 -1.693402 0.002885 0.608924 18 1 0 2.630391 1.535514 1.643491 19 1 0 1.449409 1.084258 2.841910 20 35 0 0.970392 3.232343 0.224838 21 1 0 -0.281786 1.521986 1.483649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503223 0.000000 3 C 2.622187 1.553388 0.000000 4 C 2.949844 2.617551 1.531887 0.000000 5 H 4.033673 3.537232 2.154968 1.092512 0.000000 6 H 2.931214 2.886045 2.193516 1.092353 1.764423 7 H 2.868363 2.936260 2.185441 1.089602 1.764608 8 C 1.395215 2.497179 3.612814 3.760282 4.822103 9 C 2.424514 3.787973 4.810848 4.661234 5.706328 10 C 2.803290 4.305665 5.211645 4.895564 5.917591 11 C 2.420888 3.814021 4.584051 4.308854 5.301599 12 C 1.398113 2.544123 3.310196 3.316015 4.337467 13 H 2.150302 2.760252 3.239316 3.339204 4.223731 14 H 3.399462 4.684784 5.319230 4.949539 5.849437 15 H 3.886708 5.389028 6.262397 5.838528 6.818301 16 H 3.401853 4.643643 5.661514 5.486368 6.489836 17 H 2.148311 2.683520 3.767301 4.084162 5.064829 18 H 3.256280 2.169004 1.090701 2.135575 2.464665 19 H 3.395709 2.150656 1.092129 2.165453 2.450130 20 Br 2.912908 2.020150 2.933341 4.239219 4.990140 21 H 2.101577 1.086369 2.163178 3.254029 4.095724 6 7 8 9 10 6 H 0.000000 7 H 1.760569 0.000000 8 C 3.328483 3.816877 0.000000 9 C 4.133776 4.490552 1.392172 0.000000 10 C 4.549019 4.412753 2.408860 1.388881 0.000000 11 C 4.271621 3.625138 2.773563 2.404430 1.393366 12 C 3.498755 2.749958 2.401312 2.778216 2.411484 13 H 3.834430 2.639328 3.384835 3.861532 3.391050 14 H 5.026419 4.097034 3.857122 3.387503 2.150724 15 H 5.440364 5.294973 3.392369 2.148956 1.083421 16 H 4.813617 5.411338 2.146985 1.083527 2.148808 17 H 3.541475 4.403640 1.084632 2.146069 3.388615 18 H 3.066078 2.479621 4.445393 5.593782 5.811101 19 H 2.572175 3.079363 4.134474 5.418681 6.017520 20 Br 4.783151 4.340581 3.977008 5.112809 5.401409 21 H 3.266558 3.790946 2.521245 3.910915 4.729114 11 12 13 14 15 11 C 0.000000 12 C 1.387613 0.000000 13 H 2.142584 1.083541 0.000000 14 H 1.083602 2.142794 2.462553 0.000000 15 H 2.152497 3.393193 4.284777 2.479917 0.000000 16 H 3.389522 3.861703 4.944969 4.287050 2.479534 17 H 3.858145 3.386299 4.283866 4.941680 4.284339 18 H 4.963602 3.627216 3.219148 5.540637 6.850826 19 H 5.541344 4.298179 4.305962 6.340061 7.068887 20 Br 4.668649 3.396937 3.159867 5.314246 6.432015 21 H 4.518801 3.393802 3.776482 5.483232 5.789218 16 17 18 19 20 16 H 0.000000 17 H 2.465465 0.000000 18 H 6.520390 4.702602 0.000000 19 H 6.144124 4.004104 1.741999 0.000000 20 Br 5.995959 4.203893 2.765393 3.419473 0.000000 21 H 4.571197 2.250660 2.916591 2.243549 2.465335 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4280772 0.5877264 0.4976722 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 743.5925008330 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.04D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.001784 -0.010387 -0.025438 Rot= 0.999971 0.005808 0.000375 0.004980 Ang= 0.88 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82791510 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002721130 0.001913343 -0.002389279 2 6 -0.005323360 -0.003607753 0.004955490 3 6 0.005123830 0.002485026 -0.005391554 4 6 -0.002672480 -0.001155446 0.002679054 5 1 -0.000005585 0.000010386 -0.000020876 6 1 -0.000023601 0.000027136 0.000011999 7 1 0.000043053 -0.000013607 0.000027827 8 6 0.000029061 0.000009668 0.000029756 9 6 -0.000015558 -0.000050361 -0.000053560 10 6 -0.000018293 0.000005517 0.000038246 11 6 0.000005325 -0.000001783 0.000008669 12 6 0.000004983 0.000006335 -0.000033368 13 1 -0.000010297 0.000025395 -0.000013738 14 1 0.000007113 0.000008654 0.000002915 15 1 0.000007697 0.000004290 -0.000006898 16 1 -0.000006754 0.000008408 0.000010015 17 1 -0.000007786 -0.000019982 -0.000017142 18 1 -0.000060157 0.000301644 0.000158155 19 1 -0.000125294 -0.000182492 0.000028018 20 35 0.000169544 0.000004902 -0.000122699 21 1 0.000157429 0.000220720 0.000098967 ------------------------------------------------------------------- Cartesian Forces: Max 0.005391554 RMS 0.001594392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003637218 RMS 0.000603015 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 59 out of 61 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= -7.04D-04 DEPred=-6.92D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-01 DXNew= 1.4283D+00 7.9294D-01 Trust test= 1.02D+00 RLast= 2.64D-01 DXMaxT set to 8.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00256 0.00349 0.01208 0.01693 0.01895 Eigenvalues --- 0.02061 0.02180 0.02240 0.02323 0.02582 Eigenvalues --- 0.02731 0.02859 0.03564 0.04108 0.05196 Eigenvalues --- 0.05259 0.05492 0.07466 0.10058 0.10998 Eigenvalues --- 0.11925 0.12445 0.12683 0.13177 0.14402 Eigenvalues --- 0.14624 0.15701 0.15846 0.16232 0.17166 Eigenvalues --- 0.20169 0.21187 0.21729 0.22088 0.22908 Eigenvalues --- 0.24392 0.27693 0.30311 0.31503 0.33533 Eigenvalues --- 0.33733 0.34095 0.34612 0.34957 0.35387 Eigenvalues --- 0.35449 0.35570 0.35581 0.35666 0.35762 Eigenvalues --- 0.36401 0.42359 0.42499 0.44820 0.47231 Eigenvalues --- 0.485571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.10550639D-06 EMin= 2.56234864D-03 Quartic linear search produced a step of 0.09828. Iteration 1 RMS(Cart)= 0.00482226 RMS(Int)= 0.00002196 Iteration 2 RMS(Cart)= 0.00001885 RMS(Int)= 0.00001721 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001721 Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84068 0.00000 0.00012 -0.00034 -0.00021 2.84047 R2 2.63657 0.00002 0.00004 0.00000 0.00004 2.63662 R3 2.64205 0.00001 -0.00003 0.00006 0.00003 2.64208 R4 2.93548 -0.00025 0.00063 -0.00101 -0.00037 2.93511 R5 3.81753 0.00008 -0.00003 0.00298 0.00295 3.82048 R6 2.05294 -0.00004 -0.00006 -0.00031 -0.00037 2.05257 R7 2.89485 0.00001 -0.00011 0.00004 -0.00007 2.89478 R8 2.06113 0.00010 -0.00014 0.00011 -0.00003 2.06110 R9 2.06382 0.00003 0.00000 0.00034 0.00034 2.06417 R10 2.06455 -0.00002 0.00001 -0.00008 -0.00007 2.06448 R11 2.06425 0.00000 -0.00010 -0.00001 -0.00010 2.06415 R12 2.05905 -0.00001 -0.00002 0.00010 0.00008 2.05913 R13 2.63082 0.00004 -0.00002 0.00020 0.00017 2.63100 R14 2.04966 -0.00001 0.00000 -0.00004 -0.00003 2.04963 R15 2.62461 -0.00002 0.00000 -0.00011 -0.00011 2.62450 R16 2.04757 0.00000 -0.00000 0.00000 0.00000 2.04757 R17 2.63308 0.00001 -0.00002 0.00007 0.00005 2.63313 R18 2.04737 0.00000 -0.00000 0.00001 0.00000 2.04737 R19 2.62221 -0.00002 0.00002 -0.00011 -0.00009 2.62212 R20 2.04771 0.00000 -0.00000 0.00001 0.00001 2.04772 R21 2.04760 0.00000 -0.00003 -0.00003 -0.00006 2.04754 A1 2.07585 0.00006 -0.00027 0.00011 -0.00015 2.07570 A2 2.13794 -0.00005 0.00031 -0.00017 0.00014 2.13809 A3 2.06921 -0.00002 -0.00004 0.00002 -0.00002 2.06918 A4 2.06207 0.00004 0.00024 -0.00075 -0.00056 2.06151 A5 1.93164 -0.00130 -0.00385 0.00117 -0.00268 1.92897 A6 1.87450 0.00145 0.00353 0.00091 0.00443 1.87893 A7 1.91375 -0.00021 0.00019 -0.00233 -0.00219 1.91156 A8 1.89843 0.00005 0.00033 0.00140 0.00168 1.90012 A9 1.75795 0.00004 -0.00022 -0.00020 -0.00037 1.75757 A10 2.02589 0.00004 0.00082 -0.00072 0.00005 2.02594 A11 1.90201 -0.00011 -0.00015 0.00146 0.00124 1.90325 A12 1.87600 0.00002 -0.00002 -0.00201 -0.00206 1.87394 A13 1.88236 0.00149 0.00371 0.00137 0.00507 1.88743 A14 1.92157 -0.00143 -0.00427 0.00013 -0.00412 1.91744 A15 1.84809 -0.00002 -0.00011 -0.00016 -0.00022 1.84787 A16 1.90680 -0.00001 -0.00007 0.00003 -0.00004 1.90676 A17 1.96054 -0.00006 0.00009 -0.00139 -0.00131 1.95924 A18 1.95209 0.00005 0.00005 0.00110 0.00115 1.95323 A19 1.88003 0.00002 0.00008 0.00016 0.00025 1.88027 A20 1.88377 -0.00003 -0.00012 -0.00021 -0.00033 1.88344 A21 1.87769 0.00002 -0.00004 0.00032 0.00029 1.87798 A22 2.10966 0.00001 0.00004 0.00004 0.00008 2.10974 A23 2.08636 0.00002 -0.00002 0.00019 0.00017 2.08653 A24 2.08716 -0.00003 -0.00002 -0.00024 -0.00025 2.08691 A25 2.09497 -0.00001 -0.00001 -0.00011 -0.00012 2.09485 A26 2.09016 -0.00001 0.00001 -0.00006 -0.00005 2.09011 A27 2.09803 0.00002 -0.00000 0.00017 0.00016 2.09819 A28 2.08713 0.00001 -0.00003 0.00003 0.00000 2.08713 A29 2.09842 0.00001 0.00000 0.00006 0.00007 2.09848 A30 2.09760 -0.00002 0.00002 -0.00009 -0.00007 2.09753 A31 2.09884 0.00001 0.00003 0.00011 0.00014 2.09898 A32 2.09443 0.00001 -0.00001 0.00005 0.00004 2.09447 A33 2.08990 -0.00002 -0.00002 -0.00016 -0.00019 2.08971 A34 2.10648 0.00001 0.00000 -0.00010 -0.00009 2.10639 A35 2.08683 -0.00000 0.00001 0.00002 0.00004 2.08686 A36 2.08964 -0.00000 -0.00002 0.00007 0.00005 2.08969 D1 1.94124 0.00091 -0.00035 -0.00350 -0.00386 1.93738 D2 -2.11568 -0.00060 -0.00370 -0.00640 -0.01006 -2.12574 D3 -0.21210 -0.00041 -0.00383 -0.00562 -0.00949 -0.22159 D4 -1.17943 0.00092 -0.00040 -0.00176 -0.00216 -1.18159 D5 1.04683 -0.00060 -0.00375 -0.00465 -0.00836 1.03847 D6 2.95041 -0.00041 -0.00388 -0.00387 -0.00779 2.94262 D7 -3.10674 0.00001 -0.00001 0.00154 0.00152 -3.10521 D8 0.03672 0.00001 0.00002 0.00149 0.00152 0.03824 D9 0.01477 0.00001 0.00004 -0.00014 -0.00011 0.01466 D10 -3.12496 0.00000 0.00007 -0.00019 -0.00011 -3.12507 D11 3.11004 -0.00001 0.00005 -0.00180 -0.00175 3.10829 D12 -0.05496 -0.00002 -0.00008 -0.00208 -0.00217 -0.05712 D13 -0.01071 -0.00001 0.00000 -0.00006 -0.00005 -0.01076 D14 3.10748 -0.00002 -0.00013 -0.00034 -0.00047 3.10701 D15 -0.20944 -0.00364 0.00000 0.00000 0.00000 -0.20944 D16 1.91898 -0.00173 0.00530 0.00244 0.00774 1.92672 D17 -2.36892 -0.00180 0.00508 0.00194 0.00703 -2.36189 D18 -2.44418 -0.00162 0.00517 0.00122 0.00639 -2.43779 D19 -0.31575 0.00029 0.01047 0.00366 0.01412 -0.30163 D20 1.67953 0.00022 0.01025 0.00316 0.01342 1.69295 D21 1.93188 -0.00159 0.00517 0.00188 0.00705 1.93893 D22 -2.22288 0.00032 0.01047 0.00432 0.01479 -2.20810 D23 -0.22760 0.00025 0.01026 0.00382 0.01408 -0.21352 D24 -3.07223 0.00073 0.00170 0.00313 0.00484 -3.06739 D25 -0.98712 0.00071 0.00181 0.00247 0.00429 -0.98282 D26 1.12648 0.00074 0.00186 0.00268 0.00456 1.13104 D27 1.07215 -0.00033 -0.00145 0.00065 -0.00084 1.07132 D28 -3.12591 -0.00034 -0.00134 -0.00001 -0.00138 -3.12730 D29 -1.01231 -0.00032 -0.00129 0.00020 -0.00112 -1.01343 D30 -0.93660 -0.00038 -0.00125 0.00002 -0.00121 -0.93780 D31 1.14852 -0.00039 -0.00113 -0.00065 -0.00175 1.14677 D32 -3.02106 -0.00037 -0.00108 -0.00043 -0.00149 -3.02255 D33 -0.00845 -0.00000 -0.00004 0.00029 0.00025 -0.00820 D34 -3.14142 -0.00000 0.00002 0.00023 0.00025 -3.14117 D35 3.13127 0.00001 -0.00008 0.00034 0.00026 3.13153 D36 -0.00170 0.00001 -0.00002 0.00027 0.00026 -0.00144 D37 -0.00218 -0.00000 0.00001 -0.00024 -0.00023 -0.00241 D38 -3.13455 0.00000 0.00005 -0.00002 0.00003 -3.13452 D39 3.13075 -0.00000 -0.00006 -0.00017 -0.00023 3.13052 D40 -0.00162 0.00000 -0.00001 0.00004 0.00003 -0.00159 D41 0.00619 0.00000 0.00003 0.00004 0.00007 0.00627 D42 -3.12976 0.00001 0.00005 0.00021 0.00026 -3.12949 D43 3.13856 -0.00000 -0.00001 -0.00018 -0.00019 3.13838 D44 0.00261 0.00000 0.00001 -0.00001 0.00000 0.00261 D45 0.00035 0.00000 -0.00004 0.00011 0.00007 0.00042 D46 -3.11780 0.00001 0.00010 0.00039 0.00049 -3.11731 D47 3.13631 0.00000 -0.00006 -0.00006 -0.00012 3.13620 D48 0.01816 0.00001 0.00008 0.00023 0.00030 0.01846 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.021500 0.001800 NO RMS Displacement 0.004826 0.001200 NO Predicted change in Energy=-8.688012D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216896 0.462067 -0.260489 2 6 0 0.607378 1.357669 0.881772 3 6 0 1.762279 0.896041 1.812097 4 6 0 2.212265 -0.559809 1.655322 5 1 0 2.970631 -0.785493 2.408614 6 1 0 1.388614 -1.264301 1.790995 7 1 0 2.648034 -0.747348 0.674372 8 6 0 -1.019905 -0.182459 -0.220453 9 6 0 -1.404450 -1.054425 -1.235440 10 6 0 -0.557172 -1.285302 -2.311381 11 6 0 0.675086 -0.637319 -2.368013 12 6 0 1.057623 0.227668 -1.352731 13 1 0 2.007865 0.744345 -1.416595 14 1 0 1.336671 -0.803797 -3.209910 15 1 0 -0.855777 -1.958117 -3.106341 16 1 0 -2.369345 -1.544914 -1.186119 17 1 0 -1.691306 -0.000332 0.611677 18 1 0 2.628531 1.538597 1.649855 19 1 0 1.444286 1.077409 2.841237 20 35 0 0.981769 3.230305 0.218157 21 1 0 -0.280412 1.530542 1.483202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503110 0.000000 3 C 2.621480 1.553191 0.000000 4 C 2.948908 2.617396 1.531850 0.000000 5 H 4.032812 3.536857 2.154879 1.092475 0.000000 6 H 2.926065 2.883009 2.192521 1.092299 1.764508 7 H 2.871774 2.939114 2.186255 1.089646 1.764404 8 C 1.395239 2.496987 3.610398 3.756041 4.816640 9 C 2.424673 3.787907 4.808324 4.656370 5.700245 10 C 2.803326 4.305543 5.209720 4.891917 5.913844 11 C 2.420795 3.813878 4.583286 4.307685 5.301665 12 C 1.398127 2.544135 3.310498 3.316880 4.339793 13 H 2.150310 2.760439 3.241571 3.343542 4.230786 14 H 3.399323 4.684620 5.318943 4.949412 5.851322 15 H 3.886746 5.388906 6.260309 5.834516 6.814042 16 H 3.401970 4.643494 5.658434 5.480453 6.481834 17 H 2.148423 2.683480 3.764538 4.079225 5.057580 18 H 3.259496 2.169734 1.090685 2.139303 2.468632 19 H 3.392026 2.149061 1.092310 2.162561 2.446895 20 Br 2.911576 2.021712 2.932342 4.236098 4.988016 21 H 2.104617 1.086175 2.164105 3.257704 4.097522 6 7 8 9 10 6 H 0.000000 7 H 1.760747 0.000000 8 C 3.319227 3.817537 0.000000 9 C 4.123659 4.490468 1.392264 0.000000 10 C 4.540486 4.413327 2.408810 1.388824 0.000000 11 C 4.266097 3.627773 2.773429 2.404406 1.393395 12 C 3.495502 2.754851 2.401329 2.778367 2.411566 13 H 3.834941 2.647094 3.384836 3.861643 3.391095 14 H 5.022332 4.100062 3.856989 3.387490 2.150777 15 H 5.431627 5.294945 3.392381 2.148946 1.083424 16 H 4.802521 5.410326 2.147040 1.083528 2.148856 17 H 3.531900 4.403616 1.084615 2.145983 3.388462 18 H 3.068152 2.485457 4.446479 5.595859 5.815024 19 H 2.567044 3.077995 4.127160 5.411036 6.011465 20 Br 4.779208 4.336622 3.980708 5.115262 5.399779 21 H 3.269791 3.797208 2.526591 3.916189 4.733333 11 12 13 14 15 11 C 0.000000 12 C 1.387565 0.000000 13 H 2.142544 1.083510 0.000000 14 H 1.083605 2.142639 2.462361 0.000000 15 H 2.152482 3.393215 4.284739 2.479922 0.000000 16 H 3.389566 3.861854 4.945077 4.287136 2.479692 17 H 3.857994 3.386369 4.283958 4.941531 4.284237 18 H 4.969289 3.633429 3.227876 5.547344 6.854839 19 H 5.537893 4.296619 4.307864 6.337736 7.062464 20 Br 4.662708 3.389583 3.147266 5.305806 6.430287 21 H 4.521555 3.395635 3.776658 5.485381 5.793591 16 17 18 19 20 16 H 0.000000 17 H 2.465267 0.000000 18 H 6.521469 4.701820 0.000000 19 H 6.135141 3.995548 1.741988 0.000000 20 Br 6.000389 4.211556 2.761061 3.424826 0.000000 21 H 4.576827 2.256934 2.913724 2.241467 2.466300 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293857 0.5879913 0.4980346 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 743.7238807893 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.04D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.002765 0.001720 -0.001612 Rot= 0.999999 0.000683 0.000084 0.001108 Ang= 0.15 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82792381 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002406261 0.001682625 -0.002133213 2 6 -0.004511154 -0.002883395 0.004149488 3 6 0.004476584 0.002186996 -0.004484861 4 6 -0.002360516 -0.000971733 0.002415402 5 1 0.000005835 -0.000002413 0.000000284 6 1 0.000003542 -0.000003359 0.000003683 7 1 0.000007615 0.000001770 -0.000003447 8 6 -0.000006693 0.000000970 -0.000009040 9 6 0.000009727 0.000000585 -0.000002176 10 6 -0.000010421 0.000001354 -0.000001480 11 6 -0.000005329 -0.000003216 -0.000003062 12 6 0.000001046 0.000003402 0.000007156 13 1 0.000000891 0.000004226 0.000003895 14 1 -0.000000913 0.000000944 0.000001013 15 1 0.000005138 0.000001018 -0.000002982 16 1 -0.000001707 0.000003758 0.000004803 17 1 -0.000000167 -0.000002553 0.000003726 18 1 -0.000007985 -0.000019642 0.000021721 19 1 -0.000005582 -0.000002425 0.000020419 20 35 -0.000010338 -0.000003907 0.000004279 21 1 0.000004167 0.000004994 0.000004393 ------------------------------------------------------------------- Cartesian Forces: Max 0.004511154 RMS 0.001358945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003183546 RMS 0.000525292 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 59 out of 61 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= -8.71D-06 DEPred=-8.69D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.90D-02 DXNew= 1.4283D+00 1.1698D-01 Trust test= 1.00D+00 RLast= 3.90D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00256 0.00352 0.01179 0.01693 0.01894 Eigenvalues --- 0.02062 0.02180 0.02240 0.02323 0.02582 Eigenvalues --- 0.02731 0.02859 0.03562 0.04108 0.05199 Eigenvalues --- 0.05274 0.05498 0.07483 0.10057 0.11002 Eigenvalues --- 0.11928 0.12458 0.12680 0.13177 0.14405 Eigenvalues --- 0.14629 0.15701 0.15846 0.16232 0.17156 Eigenvalues --- 0.20166 0.21195 0.21731 0.22090 0.22910 Eigenvalues --- 0.24424 0.27717 0.30315 0.31501 0.33543 Eigenvalues --- 0.33743 0.34088 0.34615 0.34957 0.35386 Eigenvalues --- 0.35450 0.35570 0.35581 0.35666 0.35761 Eigenvalues --- 0.36391 0.42359 0.42502 0.44820 0.47231 Eigenvalues --- 0.485551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.37963390D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99331 0.00669 Iteration 1 RMS(Cart)= 0.00047257 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84047 -0.00001 0.00000 -0.00004 -0.00004 2.84043 R2 2.63662 0.00000 -0.00000 0.00000 0.00000 2.63662 R3 2.64208 -0.00001 -0.00000 -0.00001 -0.00001 2.64207 R4 2.93511 0.00001 0.00000 0.00000 0.00001 2.93511 R5 3.82048 -0.00001 -0.00002 -0.00000 -0.00002 3.82046 R6 2.05257 -0.00000 0.00000 -0.00001 -0.00001 2.05257 R7 2.89478 -0.00001 0.00000 -0.00004 -0.00004 2.89474 R8 2.06110 -0.00002 0.00000 -0.00007 -0.00007 2.06103 R9 2.06417 0.00002 -0.00000 0.00007 0.00007 2.06424 R10 2.06448 0.00000 0.00000 0.00002 0.00002 2.06450 R11 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R12 2.05913 0.00000 -0.00000 0.00001 0.00001 2.05914 R13 2.63100 -0.00000 -0.00000 -0.00001 -0.00001 2.63098 R14 2.04963 0.00000 0.00000 0.00001 0.00001 2.04963 R15 2.62450 -0.00000 0.00000 -0.00000 -0.00000 2.62450 R16 2.04757 0.00000 -0.00000 0.00000 0.00000 2.04757 R17 2.63313 0.00000 -0.00000 0.00000 0.00000 2.63314 R18 2.04737 0.00000 -0.00000 0.00000 0.00000 2.04737 R19 2.62212 0.00001 0.00000 0.00001 0.00001 2.62213 R20 2.04772 -0.00000 -0.00000 -0.00000 -0.00000 2.04771 R21 2.04754 0.00000 0.00000 0.00001 0.00001 2.04754 A1 2.07570 0.00000 0.00000 0.00003 0.00003 2.07573 A2 2.13809 -0.00001 -0.00000 -0.00003 -0.00003 2.13806 A3 2.06918 0.00000 0.00000 0.00000 0.00000 2.06919 A4 2.06151 0.00000 0.00000 0.00002 0.00002 2.06154 A5 1.92897 -0.00113 0.00002 -0.00006 -0.00004 1.92893 A6 1.87893 0.00117 -0.00003 0.00009 0.00006 1.87899 A7 1.91156 -0.00008 0.00001 0.00007 0.00009 1.91165 A8 1.90012 0.00012 -0.00001 -0.00004 -0.00005 1.90007 A9 1.75757 -0.00002 0.00000 -0.00011 -0.00010 1.75747 A10 2.02594 0.00003 -0.00000 0.00001 0.00001 2.02595 A11 1.90325 -0.00003 -0.00001 0.00023 0.00022 1.90347 A12 1.87394 0.00004 0.00001 -0.00008 -0.00006 1.87387 A13 1.88743 0.00119 -0.00003 0.00007 0.00003 1.88746 A14 1.91744 -0.00123 0.00003 -0.00016 -0.00013 1.91731 A15 1.84787 -0.00001 0.00000 -0.00007 -0.00007 1.84781 A16 1.90676 -0.00000 0.00000 -0.00002 -0.00002 1.90674 A17 1.95924 0.00001 0.00001 0.00004 0.00005 1.95929 A18 1.95323 -0.00000 -0.00001 0.00002 0.00001 1.95325 A19 1.88027 -0.00000 -0.00000 -0.00003 -0.00003 1.88024 A20 1.88344 -0.00000 0.00000 -0.00006 -0.00006 1.88339 A21 1.87798 0.00000 -0.00000 0.00004 0.00004 1.87802 A22 2.10974 0.00000 -0.00000 0.00000 0.00000 2.10974 A23 2.08653 -0.00000 -0.00000 -0.00000 -0.00000 2.08653 A24 2.08691 -0.00000 0.00000 0.00000 0.00000 2.08691 A25 2.09485 0.00000 0.00000 0.00001 0.00001 2.09486 A26 2.09011 -0.00001 0.00000 -0.00004 -0.00004 2.09007 A27 2.09819 0.00001 -0.00000 0.00003 0.00003 2.09822 A28 2.08713 -0.00000 -0.00000 -0.00001 -0.00001 2.08712 A29 2.09848 0.00001 -0.00000 0.00005 0.00005 2.09853 A30 2.09753 -0.00000 0.00000 -0.00003 -0.00003 2.09750 A31 2.09898 0.00000 -0.00000 0.00001 0.00001 2.09899 A32 2.09447 -0.00000 -0.00000 -0.00001 -0.00001 2.09446 A33 2.08971 -0.00000 0.00000 -0.00000 0.00000 2.08972 A34 2.10639 -0.00000 0.00000 -0.00001 -0.00001 2.10638 A35 2.08686 -0.00000 -0.00000 -0.00003 -0.00003 2.08684 A36 2.08969 0.00001 -0.00000 0.00004 0.00003 2.08972 D1 1.93738 0.00079 0.00003 0.00069 0.00072 1.93810 D2 -2.12574 -0.00041 0.00007 0.00076 0.00083 -2.12491 D3 -0.22159 -0.00037 0.00006 0.00065 0.00072 -0.22087 D4 -1.18159 0.00079 0.00001 0.00055 0.00057 -1.18102 D5 1.03847 -0.00041 0.00006 0.00062 0.00067 1.03915 D6 2.94262 -0.00037 0.00005 0.00051 0.00056 2.94319 D7 -3.10521 -0.00000 -0.00001 -0.00013 -0.00014 -3.10535 D8 0.03824 -0.00000 -0.00001 -0.00019 -0.00020 0.03804 D9 0.01466 0.00000 0.00000 0.00001 0.00001 0.01467 D10 -3.12507 -0.00000 0.00000 -0.00005 -0.00005 -3.12512 D11 3.10829 0.00000 0.00001 0.00013 0.00014 3.10843 D12 -0.05712 0.00000 0.00001 0.00013 0.00015 -0.05698 D13 -0.01076 -0.00000 0.00000 -0.00002 -0.00002 -0.01078 D14 3.10701 0.00000 0.00000 -0.00001 -0.00001 3.10700 D15 -0.20944 -0.00318 -0.00000 0.00000 -0.00000 -0.20944 D16 1.92672 -0.00161 -0.00005 0.00027 0.00022 1.92694 D17 -2.36189 -0.00162 -0.00005 0.00027 0.00022 -2.36167 D18 -2.43779 -0.00149 -0.00004 -0.00000 -0.00005 -2.43784 D19 -0.30163 0.00008 -0.00009 0.00027 0.00018 -0.30145 D20 1.69295 0.00007 -0.00009 0.00027 0.00018 1.69313 D21 1.93893 -0.00149 -0.00005 0.00010 0.00005 1.93898 D22 -2.20810 0.00008 -0.00010 0.00038 0.00028 -2.20782 D23 -0.21352 0.00008 -0.00009 0.00037 0.00028 -0.21324 D24 -3.06739 0.00061 -0.00003 0.00013 0.00010 -3.06729 D25 -0.98282 0.00061 -0.00003 0.00011 0.00008 -0.98275 D26 1.13104 0.00062 -0.00003 0.00021 0.00018 1.13122 D27 1.07132 -0.00031 0.00001 -0.00023 -0.00022 1.07110 D28 -3.12730 -0.00031 0.00001 -0.00025 -0.00024 -3.12754 D29 -1.01343 -0.00031 0.00001 -0.00015 -0.00015 -1.01358 D30 -0.93780 -0.00031 0.00001 -0.00010 -0.00009 -0.93789 D31 1.14677 -0.00031 0.00001 -0.00012 -0.00011 1.14666 D32 -3.02255 -0.00030 0.00001 -0.00002 -0.00001 -3.02256 D33 -0.00820 -0.00000 -0.00000 -0.00002 -0.00002 -0.00822 D34 -3.14117 -0.00000 -0.00000 -0.00001 -0.00001 -3.14118 D35 3.13153 0.00000 -0.00000 0.00005 0.00004 3.13158 D36 -0.00144 0.00000 -0.00000 0.00005 0.00005 -0.00139 D37 -0.00241 0.00000 0.00000 0.00003 0.00003 -0.00238 D38 -3.13452 -0.00000 -0.00000 -0.00003 -0.00003 -3.13455 D39 3.13052 0.00000 0.00000 0.00002 0.00003 3.13054 D40 -0.00159 -0.00000 -0.00000 -0.00004 -0.00004 -0.00163 D41 0.00627 -0.00000 -0.00000 -0.00004 -0.00004 0.00623 D42 -3.12949 -0.00000 -0.00000 -0.00005 -0.00005 -3.12955 D43 3.13838 0.00000 0.00000 0.00003 0.00003 3.13840 D44 0.00261 0.00000 -0.00000 0.00002 0.00002 0.00263 D45 0.00042 0.00000 -0.00000 0.00003 0.00003 0.00045 D46 -3.11731 0.00000 -0.00000 0.00003 0.00002 -3.11729 D47 3.13620 0.00000 0.00000 0.00004 0.00004 3.13624 D48 0.01846 0.00000 -0.00000 0.00003 0.00003 0.01850 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001586 0.001800 YES RMS Displacement 0.000473 0.001200 YES Predicted change in Energy=-1.872040D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5031 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3952 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3981 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5532 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0217 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0862 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5319 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0907 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0923 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0925 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0923 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0896 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3923 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0846 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3888 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3934 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3876 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0835 -DE/DX = 0.0 ! ! A1 A(2,1,8) 118.9286 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.5035 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.5555 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.116 -DE/DX = 0.0 ! ! A5 A(1,2,20) 110.5217 -DE/DX = -0.0011 ! ! A6 A(1,2,21) 107.6548 -DE/DX = 0.0012 ! ! A7 A(3,2,20) 109.5245 -DE/DX = -0.0001 ! ! A8 A(3,2,21) 108.8686 -DE/DX = 0.0001 ! ! A9 A(20,2,21) 100.7016 -DE/DX = 0.0 ! ! A10 A(2,3,4) 116.0777 -DE/DX = 0.0 ! ! A11 A(2,3,18) 109.0483 -DE/DX = 0.0 ! ! A12 A(2,3,19) 107.3688 -DE/DX = 0.0 ! ! A13 A(4,3,18) 108.1419 -DE/DX = 0.0012 ! ! A14 A(4,3,19) 109.8614 -DE/DX = -0.0012 ! ! A15 A(18,3,19) 105.8753 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.2492 -DE/DX = 0.0 ! ! A17 A(3,4,6) 112.256 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.9121 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.7317 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.9134 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.6002 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.8794 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.5494 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.5712 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.026 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7545 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.2176 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.5839 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2343 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1795 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.2628 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0045 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.7318 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6872 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.5685 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.7302 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 111.0039 -DE/DX = 0.0008 ! ! D2 D(8,1,2,20) -121.7959 -DE/DX = -0.0004 ! ! D3 D(8,1,2,21) -12.6963 -DE/DX = -0.0004 ! ! D4 D(12,1,2,3) -67.7001 -DE/DX = 0.0008 ! ! D5 D(12,1,2,20) 59.5002 -DE/DX = -0.0004 ! ! D6 D(12,1,2,21) 168.5997 -DE/DX = -0.0004 ! ! D7 D(2,1,8,9) -177.9157 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 2.191 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.8399 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.0534 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 178.0919 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -3.273 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.6167 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 178.0184 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -12.0002 -DE/DX = -0.0032 ! ! D16 D(1,2,3,18) 110.3928 -DE/DX = -0.0016 ! ! D17 D(1,2,3,19) -135.3263 -DE/DX = -0.0016 ! ! D18 D(20,2,3,4) -139.6751 -DE/DX = -0.0015 ! ! D19 D(20,2,3,18) -17.2821 -DE/DX = 0.0001 ! ! D20 D(20,2,3,19) 96.9988 -DE/DX = 0.0001 ! ! D21 D(21,2,3,4) 111.0925 -DE/DX = -0.0015 ! ! D22 D(21,2,3,18) -126.5146 -DE/DX = 0.0001 ! ! D23 D(21,2,3,19) -12.2336 -DE/DX = 0.0001 ! ! D24 D(2,3,4,5) -175.7487 -DE/DX = 0.0006 ! ! D25 D(2,3,4,6) -56.3116 -DE/DX = 0.0006 ! ! D26 D(2,3,4,7) 64.8039 -DE/DX = 0.0006 ! ! D27 D(18,3,4,5) 61.382 -DE/DX = -0.0003 ! ! D28 D(18,3,4,6) -179.1809 -DE/DX = -0.0003 ! ! D29 D(18,3,4,7) -58.0654 -DE/DX = -0.0003 ! ! D30 D(19,3,4,5) -53.732 -DE/DX = -0.0003 ! ! D31 D(19,3,4,6) 65.7051 -DE/DX = -0.0003 ! ! D32 D(19,3,4,7) -173.1794 -DE/DX = -0.0003 ! ! D33 D(1,8,9,10) -0.4698 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) -179.9759 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.4235 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.0826 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.1384 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.5947 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.3654 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) -0.0909 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.359 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.3069 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.8157 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.1498 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) 0.0241 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.6088 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.6908 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 1.0579 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01519563 RMS(Int)= 0.00824168 Iteration 2 RMS(Cart)= 0.00021696 RMS(Int)= 0.00824076 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00824076 Iteration 1 RMS(Cart)= 0.00986900 RMS(Int)= 0.00535884 Iteration 2 RMS(Cart)= 0.00641541 RMS(Int)= 0.00593637 Iteration 3 RMS(Cart)= 0.00417117 RMS(Int)= 0.00681859 Iteration 4 RMS(Cart)= 0.00271245 RMS(Int)= 0.00753514 Iteration 5 RMS(Cart)= 0.00176409 RMS(Int)= 0.00804510 Iteration 6 RMS(Cart)= 0.00114741 RMS(Int)= 0.00839185 Iteration 7 RMS(Cart)= 0.00074635 RMS(Int)= 0.00862296 Iteration 8 RMS(Cart)= 0.00048549 RMS(Int)= 0.00877545 Iteration 9 RMS(Cart)= 0.00031581 RMS(Int)= 0.00887551 Iteration 10 RMS(Cart)= 0.00020544 RMS(Int)= 0.00894096 Iteration 11 RMS(Cart)= 0.00013365 RMS(Int)= 0.00898367 Iteration 12 RMS(Cart)= 0.00008694 RMS(Int)= 0.00901152 Iteration 13 RMS(Cart)= 0.00005656 RMS(Int)= 0.00902967 Iteration 14 RMS(Cart)= 0.00003679 RMS(Int)= 0.00904148 Iteration 15 RMS(Cart)= 0.00002394 RMS(Int)= 0.00904917 Iteration 16 RMS(Cart)= 0.00001557 RMS(Int)= 0.00905418 Iteration 17 RMS(Cart)= 0.00001013 RMS(Int)= 0.00905743 Iteration 18 RMS(Cart)= 0.00000659 RMS(Int)= 0.00905955 Iteration 19 RMS(Cart)= 0.00000429 RMS(Int)= 0.00906093 Iteration 20 RMS(Cart)= 0.00000279 RMS(Int)= 0.00906183 Iteration 21 RMS(Cart)= 0.00000181 RMS(Int)= 0.00906241 Iteration 22 RMS(Cart)= 0.00000118 RMS(Int)= 0.00906279 Iteration 23 RMS(Cart)= 0.00000077 RMS(Int)= 0.00906304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219162 0.464129 -0.261462 2 6 0 0.614069 1.368508 0.872311 3 6 0 1.733725 0.887232 1.835328 4 6 0 2.237160 -0.543221 1.617375 5 1 0 2.977612 -0.784888 2.383480 6 1 0 1.433517 -1.280045 1.687246 7 1 0 2.711035 -0.663711 0.643311 8 6 0 -1.026081 -0.163964 -0.221511 9 6 0 -1.415569 -1.043112 -1.228382 10 6 0 -0.564728 -1.297787 -2.296135 11 6 0 0.676126 -0.666392 -2.352739 12 6 0 1.063521 0.205821 -1.345497 13 1 0 2.020723 0.709490 -1.409529 14 1 0 1.340703 -0.851509 -3.188381 15 1 0 -0.867029 -1.976283 -3.084850 16 1 0 -2.387006 -1.520550 -1.179234 17 1 0 -1.700181 0.036740 0.604164 18 1 0 2.606096 1.531721 1.719946 19 1 0 1.375963 1.047374 2.855021 20 35 0 1.004872 3.256005 0.262225 21 1 0 -0.294131 1.525467 1.447141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503095 0.000000 3 C 2.620963 1.553273 0.000000 4 C 2.935490 2.616152 1.532039 0.000000 5 H 4.020548 3.536535 2.154927 1.092515 0.000000 6 H 2.883447 2.889714 2.192975 1.092535 1.764695 7 H 2.880984 2.929099 2.186655 1.089898 1.764635 8 C 1.395252 2.497000 3.598907 3.764848 4.816750 9 C 2.424676 3.787909 4.799021 4.657323 5.693177 10 C 2.803342 4.305548 5.208280 4.871910 5.891522 11 C 2.420812 3.813872 4.590443 4.267763 5.267129 12 C 1.398141 2.544116 3.321317 3.273699 4.307031 13 H 2.150322 2.760394 3.262369 3.283029 4.187567 14 H 3.399355 4.684623 5.330604 4.898364 5.807714 15 H 3.886765 5.388915 6.258737 5.813827 6.789943 16 H 3.401965 4.643485 5.644947 5.491731 6.481763 17 H 2.148453 2.683517 3.745773 4.106776 5.071764 18 H 3.280730 2.171013 1.090738 2.109980 2.438232 19 H 3.375030 2.148196 1.092434 2.191670 2.478873 20 Br 2.947229 2.021776 2.935467 4.217711 4.971946 21 H 2.075869 1.086229 2.161072 3.273512 4.113243 6 7 8 9 10 6 H 0.000000 7 H 1.761170 0.000000 8 C 3.307357 3.868294 0.000000 9 C 4.083420 4.547091 1.392261 0.000000 10 C 4.456526 4.446686 2.408831 1.388843 0.000000 11 C 4.155922 3.621764 2.773459 2.404430 1.393407 12 C 3.397385 2.725022 2.401359 2.778387 2.411585 13 H 3.727342 2.564442 3.384868 3.861675 3.391134 14 H 4.895304 4.073689 3.857034 3.387528 2.150799 15 H 5.343236 5.331470 3.392420 2.148995 1.083427 16 H 4.782358 5.481410 2.147016 1.083537 2.148904 17 H 3.567500 4.466653 1.084634 2.145998 3.388502 18 H 3.046643 2.447463 4.453910 5.612147 5.847149 19 H 2.604589 3.098691 4.086833 5.370005 5.983349 20 Br 4.773905 4.291899 4.006864 5.153916 5.453977 21 H 3.303531 3.803901 2.484820 3.874745 4.696393 11 12 13 14 15 11 C 0.000000 12 C 1.387575 0.000000 13 H 2.142578 1.083522 0.000000 14 H 1.083619 2.142661 2.462410 0.000000 15 H 2.152471 3.393221 4.284763 2.479903 0.000000 16 H 3.389613 3.861883 4.945118 4.287202 2.479797 17 H 3.858044 3.386417 4.284003 4.941595 4.284300 18 H 5.014304 3.678926 3.288212 5.601132 6.888741 19 H 5.526981 4.295368 4.326230 6.334801 7.032466 20 Br 4.725601 3.448454 3.211145 5.375047 6.487200 21 H 4.492742 3.373947 3.766289 5.459924 5.755816 16 17 18 19 20 16 H 0.000000 17 H 2.465236 0.000000 18 H 6.530902 4.692970 0.000000 19 H 6.085177 3.943400 1.742474 0.000000 20 Br 6.033085 4.218756 2.768037 3.426128 0.000000 21 H 4.533894 2.214475 2.913036 2.236048 2.467022 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4493495 0.5770907 0.4932982 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 742.0630747170 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.02D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.007791 0.018155 0.022340 Rot= 0.999997 -0.002075 -0.000240 0.001484 Ang= -0.29 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82640587 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005240848 0.003651978 -0.004962731 2 6 -0.009271561 -0.005056529 0.007457867 3 6 0.008937741 0.004073653 -0.008711749 4 6 -0.005116826 -0.002908280 0.005469653 5 1 0.000062349 -0.000045864 -0.000020429 6 1 0.000444710 -0.000412989 -0.000109451 7 1 -0.000189201 0.000615430 0.000397720 8 6 -0.000066256 0.000072147 -0.000097406 9 6 0.000076345 -0.000032416 0.000183257 10 6 0.000144607 0.000059756 0.000004583 11 6 0.000066611 -0.000042558 -0.000233148 12 6 -0.000460659 0.000141580 -0.000411514 13 1 -0.000039110 0.000093596 -0.000032290 14 1 -0.000029165 -0.000026585 -0.000027414 15 1 0.000001905 0.000005407 0.000003491 16 1 0.000017007 0.000008760 0.000023882 17 1 -0.000050456 0.000016715 -0.000018570 18 1 -0.001413121 0.002786726 0.000851737 19 1 0.000652386 -0.003076661 0.000037160 20 35 -0.000177995 -0.002388550 -0.001662138 21 1 0.001169841 0.002464685 0.001857489 ------------------------------------------------------------------- Cartesian Forces: Max 0.009271561 RMS 0.002847470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006929575 RMS 0.001404797 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 60 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00256 0.00352 0.01181 0.01693 0.01894 Eigenvalues --- 0.02062 0.02180 0.02239 0.02323 0.02583 Eigenvalues --- 0.02731 0.02859 0.03574 0.04103 0.05191 Eigenvalues --- 0.05263 0.05500 0.07478 0.10014 0.11005 Eigenvalues --- 0.11941 0.12468 0.12685 0.13196 0.14386 Eigenvalues --- 0.14608 0.15700 0.15844 0.16237 0.17171 Eigenvalues --- 0.20153 0.21172 0.21718 0.22091 0.22906 Eigenvalues --- 0.24429 0.27708 0.30300 0.31503 0.33539 Eigenvalues --- 0.33743 0.34092 0.34613 0.34958 0.35386 Eigenvalues --- 0.35451 0.35571 0.35581 0.35666 0.35765 Eigenvalues --- 0.36444 0.42362 0.42502 0.44821 0.47232 Eigenvalues --- 0.485551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.35328657D-03 EMin= 2.56265372D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02799265 RMS(Int)= 0.00070501 Iteration 2 RMS(Cart)= 0.00090055 RMS(Int)= 0.00016947 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00016947 Iteration 1 RMS(Cart)= 0.00000701 RMS(Int)= 0.00000383 Iteration 2 RMS(Cart)= 0.00000455 RMS(Int)= 0.00000424 Iteration 3 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000487 Iteration 4 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000538 Iteration 5 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000574 Iteration 6 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84044 0.00054 0.00000 0.00093 0.00093 2.84137 R2 2.63664 -0.00003 0.00000 0.00052 0.00052 2.63716 R3 2.64210 0.00022 0.00000 -0.00042 -0.00042 2.64169 R4 2.93526 0.00082 0.00000 0.00521 0.00521 2.94047 R5 3.82060 -0.00176 0.00000 0.00059 0.00059 3.82119 R6 2.05267 0.00036 0.00000 -0.00084 -0.00084 2.05184 R7 2.89513 0.00017 0.00000 -0.00154 -0.00154 2.89359 R8 2.06120 0.00043 0.00000 -0.00174 -0.00174 2.05946 R9 2.06440 -0.00063 0.00000 0.00064 0.00064 2.06505 R10 2.06455 0.00004 0.00000 0.00010 0.00010 2.06465 R11 2.06459 -0.00006 0.00000 -0.00103 -0.00103 2.06357 R12 2.05961 -0.00051 0.00000 0.00003 0.00003 2.05964 R13 2.63099 -0.00009 0.00000 -0.00022 -0.00022 2.63077 R14 2.04966 0.00002 0.00000 0.00007 0.00007 2.04973 R15 2.62453 0.00009 0.00000 -0.00006 -0.00006 2.62447 R16 2.04759 -0.00002 0.00000 0.00000 0.00000 2.04759 R17 2.63316 -0.00014 0.00000 -0.00015 -0.00015 2.63301 R18 2.04738 -0.00001 0.00000 -0.00002 -0.00002 2.04736 R19 2.62214 0.00007 0.00000 0.00020 0.00020 2.62233 R20 2.04774 0.00001 0.00000 -0.00006 -0.00006 2.04768 R21 2.04756 0.00001 0.00000 -0.00026 -0.00026 2.04730 A1 2.07572 -0.00023 0.00000 -0.00232 -0.00232 2.07340 A2 2.13806 0.00040 0.00000 0.00279 0.00279 2.14085 A3 2.06919 -0.00017 0.00000 -0.00047 -0.00047 2.06872 A4 2.06078 0.00197 0.00000 0.00135 0.00091 2.06170 A5 1.96588 -0.00564 0.00000 -0.04061 -0.04058 1.92530 A6 1.84050 0.00379 0.00000 0.03834 0.03828 1.87878 A7 1.91455 0.00152 0.00000 0.00263 0.00219 1.91673 A8 1.89586 -0.00196 0.00000 0.00399 0.00356 1.89942 A9 1.75830 0.00026 0.00000 -0.00230 -0.00187 1.75642 A10 2.02413 0.00207 0.00000 0.00731 0.00684 2.03098 A11 1.90483 -0.00221 0.00000 0.00053 -0.00012 1.90471 A12 1.87258 0.00112 0.00000 -0.00045 -0.00081 1.87177 A13 1.84817 0.00358 0.00000 0.03993 0.03986 1.88803 A14 1.95765 -0.00483 0.00000 -0.04543 -0.04527 1.91238 A15 1.84840 0.00012 0.00000 -0.00135 -0.00083 1.84757 A16 1.90656 0.00004 0.00000 -0.00037 -0.00037 1.90619 A17 1.95939 0.00109 0.00000 0.00040 0.00040 1.95979 A18 1.95329 -0.00101 0.00000 0.00066 0.00066 1.95395 A19 1.88022 -0.00036 0.00000 0.00074 0.00074 1.88096 A20 1.88344 0.00022 0.00000 -0.00194 -0.00194 1.88150 A21 1.87802 0.00000 0.00000 0.00042 0.00042 1.87844 A22 2.10973 0.00001 0.00000 0.00049 0.00049 2.11022 A23 2.08654 0.00003 0.00000 -0.00014 -0.00014 2.08639 A24 2.08691 -0.00004 0.00000 -0.00035 -0.00035 2.08657 A25 2.09486 0.00010 0.00000 -0.00009 -0.00009 2.09477 A26 2.09006 -0.00007 0.00000 -0.00016 -0.00016 2.08991 A27 2.09823 -0.00003 0.00000 0.00024 0.00024 2.09847 A28 2.08713 0.00004 0.00000 -0.00038 -0.00038 2.08675 A29 2.09853 -0.00002 0.00000 0.00041 0.00041 2.09894 A30 2.09749 -0.00002 0.00000 -0.00004 -0.00004 2.09745 A31 2.09898 -0.00016 0.00000 0.00052 0.00052 2.09950 A32 2.09447 0.00003 0.00000 -0.00012 -0.00012 2.09435 A33 2.08972 0.00013 0.00000 -0.00040 -0.00040 2.08931 A34 2.10638 0.00019 0.00000 -0.00007 -0.00008 2.10631 A35 2.08685 -0.00012 0.00000 -0.00003 -0.00003 2.08682 A36 2.08971 -0.00007 0.00000 0.00006 0.00006 2.08977 D1 1.91206 0.00093 0.00000 0.00023 0.00018 1.91224 D2 -2.11069 -0.00069 0.00000 -0.03654 -0.03614 -2.14683 D3 -0.20907 -0.00081 0.00000 -0.03637 -0.03673 -0.24580 D4 -1.20707 0.00078 0.00000 -0.00008 -0.00013 -1.20719 D5 1.05337 -0.00084 0.00000 -0.03685 -0.03645 1.01692 D6 2.95499 -0.00096 0.00000 -0.03668 -0.03703 2.91795 D7 -3.10535 0.00001 0.00000 0.00014 0.00014 -3.10521 D8 0.03804 -0.00006 0.00000 -0.00028 -0.00028 0.03776 D9 0.01467 0.00016 0.00000 0.00048 0.00048 0.01515 D10 -3.12512 0.00009 0.00000 0.00006 0.00006 -3.12507 D11 3.10843 0.00004 0.00000 0.00026 0.00026 3.10868 D12 -0.05698 0.00002 0.00000 -0.00163 -0.00163 -0.05860 D13 -0.01078 -0.00011 0.00000 -0.00003 -0.00003 -0.01081 D14 3.10700 -0.00013 0.00000 -0.00191 -0.00191 3.10509 D15 -0.10472 -0.00693 0.00000 0.00000 -0.00000 -0.10472 D16 1.97987 -0.00255 0.00000 0.05725 0.05719 2.03706 D17 -2.30804 -0.00293 0.00000 0.05570 0.05574 -2.25230 D18 -2.38870 -0.00204 0.00000 0.05572 0.05579 -2.33291 D19 -0.30411 0.00234 0.00000 0.11296 0.11298 -0.19113 D20 1.69116 0.00196 0.00000 0.11142 0.11153 1.80269 D21 1.98784 -0.00210 0.00000 0.05515 0.05514 2.04298 D22 -2.21075 0.00227 0.00000 0.11240 0.11233 -2.09842 D23 -0.21548 0.00190 0.00000 0.11085 0.11088 -0.10460 D24 -3.08726 0.00050 0.00000 0.01942 0.01948 -3.06778 D25 -1.00279 0.00077 0.00000 0.02036 0.02042 -0.98237 D26 1.11128 0.00083 0.00000 0.02167 0.02173 1.13301 D27 1.08074 -0.00063 0.00000 -0.01547 -0.01580 1.06494 D28 -3.11798 -0.00035 0.00000 -0.01453 -0.01486 -3.13284 D29 -1.00390 -0.00030 0.00000 -0.01322 -0.01355 -1.01745 D30 -0.92754 -0.00041 0.00000 -0.01420 -0.01393 -0.94147 D31 1.15693 -0.00014 0.00000 -0.01326 -0.01299 1.14393 D32 -3.01218 -0.00008 0.00000 -0.01195 -0.01168 -3.02386 D33 -0.00822 -0.00011 0.00000 -0.00059 -0.00059 -0.00881 D34 -3.14118 -0.00007 0.00000 0.00019 0.00019 -3.14099 D35 3.13158 -0.00004 0.00000 -0.00016 -0.00016 3.13141 D36 -0.00139 -0.00000 0.00000 0.00062 0.00062 -0.00077 D37 -0.00238 -0.00001 0.00000 0.00023 0.00023 -0.00215 D38 -3.13455 0.00003 0.00000 0.00040 0.00040 -3.13415 D39 3.13054 -0.00005 0.00000 -0.00055 -0.00055 3.12999 D40 -0.00163 -0.00001 0.00000 -0.00039 -0.00039 -0.00202 D41 0.00623 0.00006 0.00000 0.00021 0.00021 0.00644 D42 -3.12955 0.00005 0.00000 0.00046 0.00046 -3.12909 D43 3.13840 0.00002 0.00000 0.00005 0.00005 3.13845 D44 0.00263 0.00001 0.00000 0.00030 0.00030 0.00293 D45 0.00045 -0.00000 0.00000 -0.00031 -0.00031 0.00014 D46 -3.11729 0.00002 0.00000 0.00157 0.00157 -3.11572 D47 3.13624 0.00001 0.00000 -0.00056 -0.00056 3.13568 D48 0.01850 0.00004 0.00000 0.00133 0.00133 0.01983 Item Value Threshold Converged? Maximum Force 0.003213 0.000450 NO RMS Force 0.000819 0.000300 NO Maximum Displacement 0.141871 0.001800 NO RMS Displacement 0.027825 0.001200 NO Predicted change in Energy=-7.288341D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216111 0.463164 -0.261100 2 6 0 0.609288 1.364747 0.876150 3 6 0 1.733962 0.884190 1.838129 4 6 0 2.249806 -0.541368 1.622874 5 1 0 2.976583 -0.782326 2.402259 6 1 0 1.449914 -1.283111 1.672230 7 1 0 2.745430 -0.654110 0.658738 8 6 0 -1.027642 -0.168354 -0.219235 9 6 0 -1.418475 -1.045586 -1.227091 10 6 0 -0.570895 -1.294769 -2.298683 11 6 0 0.667928 -0.659764 -2.357402 12 6 0 1.057032 0.210271 -1.348794 13 1 0 2.011931 0.717647 -1.415542 14 1 0 1.329924 -0.840079 -3.196098 15 1 0 -0.873980 -1.971439 -3.088653 16 1 0 -2.388744 -1.525186 -1.175911 17 1 0 -1.699517 0.028013 0.609336 18 1 0 2.580733 1.566529 1.766763 19 1 0 1.353653 0.985841 2.857535 20 35 0 1.041081 3.216143 0.187150 21 1 0 -0.284566 1.570575 1.457174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503589 0.000000 3 C 2.624480 1.556030 0.000000 4 C 2.948620 2.623389 1.531223 0.000000 5 H 4.032980 3.541612 2.153979 1.092568 0.000000 6 H 2.882623 2.889904 2.192122 1.091992 1.764779 7 H 2.914079 2.947227 2.186412 1.089914 1.763444 8 C 1.395525 2.495958 3.600979 3.778117 4.825247 9 C 2.425146 3.787499 4.801819 4.672561 5.705963 10 C 2.803828 4.306440 5.212815 4.889026 5.911518 11 C 2.420658 3.815487 4.595944 4.284735 5.291434 12 C 1.397920 2.546304 3.326992 3.289146 4.329009 13 H 2.149992 2.763692 3.269767 3.297526 4.213796 14 H 3.399004 4.686553 5.336646 4.915069 5.835787 15 H 3.887241 5.389795 6.263319 5.831092 6.811089 16 H 3.402306 4.642291 5.646790 5.506110 6.491677 17 H 2.148639 2.681162 3.745898 4.116869 5.073178 18 H 3.304706 2.172672 1.089817 2.138562 2.465293 19 H 3.360518 2.150241 1.092775 2.158668 2.442866 20 Br 2.908677 2.022087 2.940038 4.200144 4.963933 21 H 2.104638 1.085785 2.165804 3.303150 4.130910 6 7 8 9 10 6 H 0.000000 7 H 1.761014 0.000000 8 C 3.310379 3.904211 0.000000 9 C 4.085357 4.587778 1.392143 0.000000 10 C 4.455554 4.489409 2.408638 1.388810 0.000000 11 C 4.151867 3.662396 2.772761 2.404067 1.393327 12 C 3.392806 2.761888 2.401068 2.778511 2.411966 13 H 3.721993 2.592754 3.384546 3.861630 3.391275 14 H 4.889918 4.110717 3.856300 3.387170 2.150630 15 H 5.342312 5.373865 3.392387 2.149208 1.083419 16 H 4.786001 5.521273 2.146817 1.083540 2.149020 17 H 3.573193 4.497253 1.084669 2.145709 3.388232 18 H 3.067268 2.487183 4.469270 5.637373 5.886224 19 H 2.561710 3.075905 4.058232 5.338124 5.957487 20 Br 4.755617 4.255121 3.987429 5.119749 5.396866 21 H 3.346370 3.842863 2.527129 3.916034 4.732720 11 12 13 14 15 11 C 0.000000 12 C 1.387679 0.000000 13 H 2.142593 1.083382 0.000000 14 H 1.083588 2.142483 2.462117 0.000000 15 H 2.152371 3.393490 4.284736 2.479660 0.000000 16 H 3.389413 3.862004 4.945064 4.287076 2.480370 17 H 3.857379 3.386157 4.283757 4.940894 4.284209 18 H 5.062009 3.723949 3.342334 5.655640 6.930175 19 H 5.511244 4.287505 4.331795 6.323055 7.004643 20 Br 4.651521 3.375596 3.123084 5.289871 6.427235 21 H 4.520249 3.394668 3.775431 5.483682 5.792911 16 17 18 19 20 16 H 0.000000 17 H 2.464664 0.000000 18 H 6.550858 4.693316 0.000000 19 H 6.048098 3.910714 1.741467 0.000000 20 Br 6.008481 4.225316 2.754439 3.493266 0.000000 21 H 4.576509 2.258409 2.881979 2.233089 2.465400 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4338599 0.5877816 0.4997542 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 744.0215666181 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.01D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.001312 -0.011034 -0.024386 Rot= 0.999970 0.005972 0.000297 0.004947 Ang= 0.89 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82714057 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001857071 0.001168792 -0.001592249 2 6 -0.003686833 -0.002481331 0.003449537 3 6 0.003345702 0.001802746 -0.003473834 4 6 -0.001687726 -0.001014534 0.001645531 5 1 -0.000013112 0.000018653 -0.000011644 6 1 -0.000019546 0.000036851 -0.000017711 7 1 -0.000010683 -0.000045016 0.000020059 8 6 0.000066925 -0.000017505 0.000087524 9 6 -0.000062016 -0.000027766 -0.000038094 10 6 0.000061389 0.000012889 0.000027574 11 6 0.000022673 0.000012759 0.000017404 12 6 -0.000011283 0.000030269 -0.000068288 13 1 -0.000023544 -0.000027070 -0.000036138 14 1 0.000006845 0.000003411 -0.000011219 15 1 -0.000021901 0.000004175 0.000006773 16 1 0.000006684 -0.000008905 -0.000009514 17 1 -0.000002834 0.000010264 -0.000023573 18 1 -0.000026371 0.000444366 0.000095464 19 1 -0.000139984 -0.000129605 -0.000129269 20 35 0.000271874 -0.000014147 -0.000053493 21 1 0.000066670 0.000220702 0.000115159 ------------------------------------------------------------------- Cartesian Forces: Max 0.003686833 RMS 0.001073038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002408789 RMS 0.000407889 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 60 out of 61 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= -7.35D-04 DEPred=-7.29D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-01 DXNew= 1.4283D+00 8.3415D-01 Trust test= 1.01D+00 RLast= 2.78D-01 DXMaxT set to 8.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00256 0.00352 0.01155 0.01695 0.01895 Eigenvalues --- 0.02062 0.02180 0.02240 0.02323 0.02582 Eigenvalues --- 0.02731 0.02859 0.03562 0.04104 0.05190 Eigenvalues --- 0.05256 0.05493 0.07495 0.10052 0.11034 Eigenvalues --- 0.12003 0.12452 0.12681 0.13183 0.14410 Eigenvalues --- 0.14687 0.15702 0.15853 0.16322 0.17219 Eigenvalues --- 0.20170 0.21198 0.21732 0.22086 0.22914 Eigenvalues --- 0.24237 0.27740 0.30342 0.31503 0.33563 Eigenvalues --- 0.33736 0.34085 0.34615 0.34956 0.35385 Eigenvalues --- 0.35452 0.35571 0.35581 0.35666 0.35767 Eigenvalues --- 0.36413 0.42359 0.42500 0.44820 0.47231 Eigenvalues --- 0.485541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.04084032D-05 EMin= 2.56380536D-03 Quartic linear search produced a step of 0.09252. Iteration 1 RMS(Cart)= 0.00521777 RMS(Int)= 0.00002432 Iteration 2 RMS(Cart)= 0.00002254 RMS(Int)= 0.00001801 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001801 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84137 0.00005 0.00009 -0.00025 -0.00016 2.84121 R2 2.63716 -0.00001 0.00005 -0.00004 0.00001 2.63717 R3 2.64169 0.00006 -0.00004 0.00013 0.00009 2.64178 R4 2.94047 -0.00046 0.00048 -0.00167 -0.00118 2.93929 R5 3.82119 0.00006 0.00005 0.00326 0.00332 3.82451 R6 2.05184 0.00005 -0.00008 -0.00002 -0.00010 2.05174 R7 2.89359 0.00012 -0.00014 0.00033 0.00018 2.89378 R8 2.05946 0.00025 -0.00016 0.00066 0.00050 2.05995 R9 2.06505 -0.00008 0.00006 -0.00003 0.00003 2.06508 R10 2.06465 -0.00002 0.00001 -0.00012 -0.00011 2.06454 R11 2.06357 -0.00001 -0.00009 -0.00003 -0.00013 2.06344 R12 2.05964 -0.00002 0.00000 0.00009 0.00009 2.05973 R13 2.63077 0.00005 -0.00002 0.00023 0.00021 2.63097 R14 2.04973 -0.00001 0.00001 -0.00005 -0.00004 2.04969 R15 2.62447 0.00000 -0.00001 -0.00006 -0.00006 2.62441 R16 2.04759 -0.00000 0.00000 -0.00002 -0.00002 2.04757 R17 2.63301 -0.00001 -0.00001 -0.00001 -0.00002 2.63298 R18 2.04736 -0.00000 -0.00000 0.00000 0.00000 2.04737 R19 2.62233 -0.00004 0.00002 -0.00012 -0.00010 2.62223 R20 2.04768 0.00001 -0.00001 0.00005 0.00004 2.04772 R21 2.04730 -0.00003 -0.00002 -0.00013 -0.00016 2.04714 A1 2.07340 -0.00003 -0.00021 -0.00033 -0.00054 2.07286 A2 2.14085 0.00004 0.00026 0.00027 0.00053 2.14138 A3 2.06872 -0.00001 -0.00004 0.00001 -0.00003 2.06869 A4 2.06170 0.00010 0.00008 -0.00043 -0.00040 2.06130 A5 1.92530 -0.00074 -0.00375 0.00167 -0.00210 1.92320 A6 1.87878 0.00095 0.00354 0.00084 0.00438 1.88316 A7 1.91673 -0.00040 0.00020 -0.00399 -0.00383 1.91290 A8 1.89942 0.00005 0.00033 0.00195 0.00224 1.90166 A9 1.75642 0.00010 -0.00017 0.00022 0.00009 1.75651 A10 2.03098 0.00022 0.00063 0.00059 0.00117 2.03214 A11 1.90471 -0.00024 -0.00001 0.00015 0.00006 1.90477 A12 1.87177 -0.00011 -0.00007 -0.00271 -0.00282 1.86895 A13 1.88803 0.00103 0.00369 0.00158 0.00526 1.89328 A14 1.91238 -0.00095 -0.00419 0.00061 -0.00357 1.90882 A15 1.84757 0.00002 -0.00008 -0.00031 -0.00034 1.84723 A16 1.90619 -0.00002 -0.00003 -0.00005 -0.00009 1.90610 A17 1.95979 -0.00007 0.00004 -0.00150 -0.00146 1.95833 A18 1.95395 0.00008 0.00006 0.00124 0.00131 1.95526 A19 1.88096 0.00004 0.00007 0.00038 0.00045 1.88141 A20 1.88150 -0.00001 -0.00018 0.00017 -0.00001 1.88148 A21 1.87844 -0.00001 0.00004 -0.00021 -0.00017 1.87827 A22 2.11022 -0.00000 0.00005 0.00004 0.00008 2.11031 A23 2.08639 0.00001 -0.00001 0.00006 0.00005 2.08644 A24 2.08657 -0.00000 -0.00003 -0.00010 -0.00013 2.08644 A25 2.09477 -0.00002 -0.00001 -0.00015 -0.00016 2.09461 A26 2.08991 0.00002 -0.00001 0.00009 0.00007 2.08998 A27 2.09847 -0.00000 0.00002 0.00006 0.00009 2.09855 A28 2.08675 0.00003 -0.00004 0.00010 0.00007 2.08682 A29 2.09894 -0.00004 0.00004 -0.00020 -0.00016 2.09878 A30 2.09745 0.00001 -0.00000 0.00009 0.00009 2.09754 A31 2.09950 -0.00001 0.00005 0.00005 0.00010 2.09960 A32 2.09435 0.00001 -0.00001 0.00007 0.00006 2.09442 A33 2.08931 0.00000 -0.00004 -0.00012 -0.00016 2.08915 A34 2.10631 0.00001 -0.00001 -0.00006 -0.00006 2.10624 A35 2.08682 0.00003 -0.00000 0.00038 0.00038 2.08720 A36 2.08977 -0.00005 0.00001 -0.00032 -0.00032 2.08946 D1 1.91224 0.00067 0.00002 -0.00481 -0.00479 1.90745 D2 -2.14683 -0.00052 -0.00334 -0.00930 -0.01261 -2.15944 D3 -0.24580 -0.00028 -0.00340 -0.00786 -0.01129 -0.25709 D4 -1.20719 0.00068 -0.00001 -0.00258 -0.00259 -1.20979 D5 1.01692 -0.00051 -0.00337 -0.00707 -0.01041 1.00652 D6 2.91795 -0.00027 -0.00343 -0.00562 -0.00909 2.90886 D7 -3.10521 0.00001 0.00001 0.00190 0.00191 -3.10330 D8 0.03776 0.00002 -0.00003 0.00251 0.00248 0.04024 D9 0.01515 0.00000 0.00004 -0.00024 -0.00019 0.01496 D10 -3.12507 0.00001 0.00001 0.00037 0.00038 -3.12469 D11 3.10868 -0.00002 0.00002 -0.00225 -0.00223 3.10646 D12 -0.05860 -0.00001 -0.00015 -0.00208 -0.00223 -0.06084 D13 -0.01081 -0.00001 -0.00000 -0.00002 -0.00002 -0.01083 D14 3.10509 -0.00000 -0.00018 0.00015 -0.00003 3.10506 D15 -0.10472 -0.00241 -0.00000 0.00000 0.00000 -0.10472 D16 2.03706 -0.00107 0.00529 0.00265 0.00793 2.04499 D17 -2.25230 -0.00122 0.00516 0.00095 0.00611 -2.24620 D18 -2.33291 -0.00106 0.00516 0.00180 0.00696 -2.32595 D19 -0.19113 0.00028 0.01045 0.00444 0.01489 -0.17624 D20 1.80269 0.00013 0.01032 0.00274 0.01307 1.81576 D21 2.04298 -0.00100 0.00510 0.00250 0.00761 2.05059 D22 -2.09842 0.00033 0.01039 0.00515 0.01554 -2.08288 D23 -0.10460 0.00018 0.01026 0.00345 0.01371 -0.09089 D24 -3.06778 0.00049 0.00180 0.00087 0.00268 -3.06510 D25 -0.98237 0.00048 0.00189 0.00036 0.00226 -0.98011 D26 1.13301 0.00047 0.00201 -0.00009 0.00193 1.13495 D27 1.06494 -0.00018 -0.00146 -0.00102 -0.00252 1.06243 D28 -3.13284 -0.00019 -0.00137 -0.00152 -0.00293 -3.13578 D29 -1.01745 -0.00020 -0.00125 -0.00197 -0.00326 -1.02072 D30 -0.94147 -0.00027 -0.00129 -0.00183 -0.00309 -0.94456 D31 1.14393 -0.00028 -0.00120 -0.00233 -0.00351 1.14043 D32 -3.02386 -0.00029 -0.00108 -0.00278 -0.00383 -3.02770 D33 -0.00881 0.00001 -0.00005 0.00047 0.00041 -0.00839 D34 -3.14099 -0.00000 0.00002 0.00019 0.00021 -3.14078 D35 3.13141 -0.00000 -0.00002 -0.00014 -0.00016 3.13126 D36 -0.00077 -0.00001 0.00006 -0.00042 -0.00036 -0.00113 D37 -0.00215 -0.00001 0.00002 -0.00044 -0.00042 -0.00256 D38 -3.13415 -0.00000 0.00004 0.00004 0.00007 -3.13408 D39 3.12999 -0.00000 -0.00005 -0.00016 -0.00021 3.12978 D40 -0.00202 0.00001 -0.00004 0.00032 0.00028 -0.00174 D41 0.00644 0.00001 0.00002 0.00018 0.00020 0.00664 D42 -3.12909 0.00001 0.00004 0.00030 0.00035 -3.12874 D43 3.13845 -0.00000 0.00000 -0.00029 -0.00029 3.13817 D44 0.00293 -0.00000 0.00003 -0.00017 -0.00014 0.00278 D45 0.00014 0.00000 -0.00003 0.00005 0.00002 0.00015 D46 -3.11572 -0.00000 0.00015 -0.00013 0.00001 -3.11571 D47 3.13568 0.00000 -0.00005 -0.00007 -0.00012 3.13556 D48 0.01983 -0.00000 0.00012 -0.00025 -0.00013 0.01970 Item Value Threshold Converged? Maximum Force 0.000456 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.028106 0.001800 NO RMS Displacement 0.005221 0.001200 NO Predicted change in Energy=-1.057115D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215835 0.464856 -0.261814 2 6 0 0.609062 1.365445 0.876094 3 6 0 1.732658 0.883291 1.837519 4 6 0 2.248549 -0.542382 1.622453 5 1 0 2.972719 -0.784353 2.403865 6 1 0 1.447218 -1.282637 1.669249 7 1 0 2.746758 -0.655962 0.659695 8 6 0 -1.026040 -0.170182 -0.217405 9 6 0 -1.416554 -1.048657 -1.224453 10 6 0 -0.570183 -1.295803 -2.297428 11 6 0 0.666700 -0.657293 -2.358680 12 6 0 1.055367 0.214075 -1.351131 13 1 0 2.008690 0.723914 -1.420227 14 1 0 1.327593 -0.835783 -3.198662 15 1 0 -0.873056 -1.973335 -3.086743 16 1 0 -2.385427 -1.530843 -1.171379 17 1 0 -1.697034 0.024698 0.612204 18 1 0 2.577060 1.569657 1.772992 19 1 0 1.347222 0.979493 2.855545 20 35 0 1.055954 3.213326 0.182150 21 1 0 -0.283531 1.579504 1.455982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503503 0.000000 3 C 2.623554 1.555403 0.000000 4 C 2.949053 2.623886 1.531320 0.000000 5 H 4.033209 3.541552 2.153958 1.092509 0.000000 6 H 2.880805 2.888587 2.191126 1.091924 1.764965 7 H 2.917359 2.950027 2.187457 1.089960 1.763426 8 C 1.395529 2.495486 3.597629 3.774460 4.820616 9 C 2.425302 3.787255 4.798503 4.668422 5.700900 10 C 2.803832 4.306287 5.210501 4.886549 5.908967 11 C 2.420608 3.815567 4.595405 4.285425 5.292986 12 C 1.397969 2.546639 3.327771 3.292128 4.332792 13 H 2.150201 2.764708 3.273302 3.304382 4.222310 14 H 3.398933 4.686718 5.336891 4.917051 5.839297 15 H 3.887247 5.389639 6.260864 5.828256 6.808116 16 H 3.402453 4.641939 5.642707 5.500572 6.484547 17 H 2.148654 2.680544 3.741840 4.112154 5.066676 18 H 3.307023 2.172360 1.090081 2.142730 2.468989 19 H 3.356012 2.147573 1.092791 2.156157 2.440779 20 Br 2.908091 2.023842 2.937216 4.195486 4.958976 21 H 2.107754 1.085731 2.166864 3.307801 4.133940 6 7 8 9 10 6 H 0.000000 7 H 1.760888 0.000000 8 C 3.303638 3.903754 0.000000 9 C 4.077922 4.586653 1.392252 0.000000 10 C 4.450238 4.489552 2.408594 1.388776 0.000000 11 C 4.150238 3.665683 2.772671 2.404076 1.393315 12 C 3.393580 2.767885 2.401093 2.778656 2.411975 13 H 3.726441 2.602859 3.384639 3.861688 3.391066 14 H 4.889841 4.115007 3.856230 3.387205 2.150673 15 H 5.336685 5.373484 3.392325 2.149080 1.083420 16 H 4.777023 5.518838 2.146951 1.083530 2.149033 17 H 3.565500 4.495869 1.084648 2.145709 3.388138 18 H 3.069672 2.494314 4.468898 5.638191 5.889340 19 H 2.556272 3.074926 4.049340 5.329000 5.950341 20 Br 4.751656 4.249501 3.992803 5.124093 5.396747 21 H 3.351540 3.848900 2.532380 3.921187 4.736840 11 12 13 14 15 11 C 0.000000 12 C 1.387624 0.000000 13 H 2.142281 1.083299 0.000000 14 H 1.083609 2.142354 2.461581 0.000000 15 H 2.152415 3.393513 4.284495 2.479800 0.000000 16 H 3.389432 3.862139 4.945111 4.287132 2.480259 17 H 3.857266 3.386186 4.283932 4.940799 4.284074 18 H 5.067494 3.730053 3.351861 5.662566 6.933478 19 H 5.507297 4.285693 4.334177 6.320525 6.997115 20 Br 4.646400 3.368451 3.110062 5.281947 6.427146 21 H 4.523035 3.396605 3.776094 5.485895 5.797117 16 17 18 19 20 16 H 0.000000 17 H 2.464703 0.000000 18 H 6.550473 4.690651 0.000000 19 H 6.037432 3.900219 1.741470 0.000000 20 Br 6.015172 4.234529 2.747033 3.495982 0.000000 21 H 4.582058 2.264371 2.878120 2.231176 2.467031 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4360635 0.5877308 0.5000047 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 744.1371894694 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.02D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.003688 0.002095 -0.001189 Rot= 0.999999 0.000593 0.000148 0.001415 Ang= 0.18 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82715097 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001561645 0.000951358 -0.001327395 2 6 -0.002865478 -0.001732283 0.002504892 3 6 0.002897631 0.001543595 -0.002595645 4 6 -0.001496194 -0.000726647 0.001354991 5 1 -0.000004851 -0.000000594 0.000002927 6 1 -0.000006335 -0.000007203 0.000002699 7 1 -0.000006863 0.000008791 -0.000003309 8 6 -0.000011640 -0.000012036 -0.000003327 9 6 0.000002659 0.000020397 0.000026894 10 6 0.000003145 0.000000133 -0.000013616 11 6 0.000003663 -0.000000096 0.000002744 12 6 -0.000005164 0.000001078 -0.000002844 13 1 0.000001863 -0.000000116 0.000013097 14 1 -0.000006385 -0.000001083 0.000000069 15 1 -0.000005984 -0.000001599 0.000002379 16 1 0.000001763 -0.000005981 -0.000009472 17 1 0.000001037 0.000001416 0.000003970 18 1 -0.000034948 -0.000040401 0.000018107 19 1 -0.000001548 -0.000015195 0.000028329 20 35 -0.000024655 -0.000007243 0.000002582 21 1 -0.000003359 0.000023707 -0.000008071 ------------------------------------------------------------------- Cartesian Forces: Max 0.002897631 RMS 0.000842510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001950470 RMS 0.000322120 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 60 out of 61 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= -1.04D-05 DEPred=-1.06D-05 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 4.18D-02 DXNew= 1.4283D+00 1.2534D-01 Trust test= 9.84D-01 RLast= 4.18D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00257 0.00354 0.01110 0.01695 0.01895 Eigenvalues --- 0.02062 0.02181 0.02240 0.02324 0.02582 Eigenvalues --- 0.02732 0.02859 0.03561 0.04108 0.05198 Eigenvalues --- 0.05285 0.05496 0.07536 0.10066 0.11032 Eigenvalues --- 0.12043 0.12444 0.12695 0.13192 0.14412 Eigenvalues --- 0.14727 0.15703 0.15853 0.16327 0.17229 Eigenvalues --- 0.20161 0.21212 0.21738 0.22096 0.22929 Eigenvalues --- 0.24632 0.27763 0.30309 0.31501 0.33549 Eigenvalues --- 0.33806 0.34105 0.34617 0.34961 0.35384 Eigenvalues --- 0.35454 0.35571 0.35581 0.35666 0.35764 Eigenvalues --- 0.36409 0.42358 0.42505 0.44822 0.47232 Eigenvalues --- 0.485541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.27911851D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00458 -0.00458 Iteration 1 RMS(Cart)= 0.00043431 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84121 0.00002 -0.00000 0.00007 0.00007 2.84128 R2 2.63717 0.00001 0.00000 0.00003 0.00003 2.63720 R3 2.64178 -0.00001 0.00000 -0.00004 -0.00004 2.64174 R4 2.93929 -0.00000 -0.00001 -0.00001 -0.00002 2.93927 R5 3.82451 -0.00001 0.00002 -0.00007 -0.00005 3.82445 R6 2.05174 0.00000 -0.00000 -0.00001 -0.00001 2.05173 R7 2.89378 -0.00003 0.00000 -0.00006 -0.00005 2.89372 R8 2.05995 -0.00005 0.00000 -0.00018 -0.00017 2.05978 R9 2.06508 0.00003 0.00000 0.00009 0.00009 2.06517 R10 2.06454 -0.00000 -0.00000 0.00000 0.00000 2.06454 R11 2.06344 0.00001 -0.00000 0.00002 0.00002 2.06346 R12 2.05973 -0.00000 0.00000 -0.00001 -0.00001 2.05971 R13 2.63097 -0.00002 0.00000 -0.00006 -0.00006 2.63092 R14 2.04969 0.00000 -0.00000 0.00000 0.00000 2.04969 R15 2.62441 0.00000 -0.00000 0.00003 0.00003 2.62443 R16 2.04757 0.00000 -0.00000 0.00000 0.00000 2.04758 R17 2.63298 0.00000 -0.00000 -0.00001 -0.00001 2.63298 R18 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R19 2.62223 0.00001 -0.00000 0.00002 0.00002 2.62225 R20 2.04772 -0.00000 0.00000 -0.00001 -0.00001 2.04771 R21 2.04714 0.00000 -0.00000 0.00000 0.00000 2.04714 A1 2.07286 -0.00003 -0.00000 -0.00011 -0.00012 2.07274 A2 2.14138 0.00002 0.00000 0.00008 0.00008 2.14146 A3 2.06869 0.00001 -0.00000 0.00004 0.00004 2.06873 A4 2.06130 -0.00006 -0.00000 -0.00017 -0.00017 2.06113 A5 1.92320 -0.00069 -0.00001 -0.00008 -0.00009 1.92311 A6 1.88316 0.00073 0.00002 0.00009 0.00011 1.88326 A7 1.91290 -0.00001 -0.00002 0.00028 0.00026 1.91316 A8 1.90166 0.00010 0.00001 0.00014 0.00015 1.90181 A9 1.75651 -0.00003 0.00000 -0.00027 -0.00027 1.75625 A10 2.03214 -0.00004 0.00001 -0.00023 -0.00023 2.03191 A11 1.90477 -0.00000 0.00000 0.00027 0.00027 1.90504 A12 1.86895 0.00005 -0.00001 0.00009 0.00008 1.86902 A13 1.89328 0.00074 0.00002 0.00013 0.00015 1.89344 A14 1.90882 -0.00074 -0.00002 -0.00022 -0.00024 1.90858 A15 1.84723 -0.00001 -0.00000 -0.00001 -0.00001 1.84722 A16 1.90610 -0.00000 -0.00000 0.00002 0.00002 1.90612 A17 1.95833 0.00000 -0.00001 -0.00004 -0.00005 1.95828 A18 1.95526 -0.00001 0.00001 -0.00002 -0.00002 1.95524 A19 1.88141 -0.00000 0.00000 -0.00003 -0.00003 1.88138 A20 1.88148 0.00001 -0.00000 0.00006 0.00006 1.88154 A21 1.87827 0.00001 -0.00000 0.00002 0.00001 1.87829 A22 2.11031 -0.00000 0.00000 -0.00002 -0.00002 2.11029 A23 2.08644 -0.00000 0.00000 -0.00003 -0.00003 2.08641 A24 2.08644 0.00000 -0.00000 0.00005 0.00005 2.08648 A25 2.09461 0.00000 -0.00000 0.00000 0.00000 2.09462 A26 2.08998 0.00001 0.00000 0.00011 0.00011 2.09009 A27 2.09855 -0.00001 0.00000 -0.00011 -0.00011 2.09844 A28 2.08682 -0.00000 0.00000 0.00001 0.00001 2.08683 A29 2.09878 -0.00001 -0.00000 -0.00006 -0.00006 2.09872 A30 2.09754 0.00001 0.00000 0.00005 0.00005 2.09759 A31 2.09960 -0.00000 0.00000 -0.00001 -0.00000 2.09960 A32 2.09442 -0.00000 0.00000 -0.00003 -0.00003 2.09438 A33 2.08915 0.00001 -0.00000 0.00004 0.00004 2.08919 A34 2.10624 -0.00001 -0.00000 -0.00002 -0.00002 2.10622 A35 2.08720 -0.00001 0.00000 -0.00006 -0.00006 2.08714 A36 2.08946 0.00001 -0.00000 0.00009 0.00008 2.08954 D1 1.90745 0.00048 -0.00002 0.00050 0.00048 1.90792 D2 -2.15944 -0.00024 -0.00006 0.00067 0.00061 -2.15882 D3 -0.25709 -0.00024 -0.00005 0.00036 0.00031 -0.25678 D4 -1.20979 0.00048 -0.00001 0.00044 0.00043 -1.20936 D5 1.00652 -0.00024 -0.00005 0.00062 0.00057 1.00709 D6 2.90886 -0.00023 -0.00004 0.00031 0.00027 2.90913 D7 -3.10330 -0.00000 0.00001 -0.00011 -0.00011 -3.10340 D8 0.04024 -0.00000 0.00001 -0.00012 -0.00011 0.04013 D9 0.01496 -0.00000 -0.00000 -0.00006 -0.00006 0.01490 D10 -3.12469 -0.00000 0.00000 -0.00006 -0.00006 -3.12475 D11 3.10646 -0.00000 -0.00001 0.00010 0.00009 3.10654 D12 -0.06084 0.00000 -0.00001 0.00024 0.00023 -0.06061 D13 -0.01083 0.00000 -0.00000 0.00004 0.00004 -0.01079 D14 3.10506 0.00001 -0.00000 0.00019 0.00019 3.10525 D15 -0.10472 -0.00195 0.00000 0.00000 0.00000 -0.10472 D16 2.04499 -0.00099 0.00004 0.00021 0.00025 2.04524 D17 -2.24620 -0.00098 0.00003 0.00038 0.00041 -2.24579 D18 -2.32595 -0.00091 0.00003 -0.00000 0.00003 -2.32592 D19 -0.17624 0.00005 0.00007 0.00021 0.00028 -0.17596 D20 1.81576 0.00006 0.00006 0.00038 0.00043 1.81619 D21 2.05059 -0.00091 0.00003 0.00011 0.00014 2.05073 D22 -2.08288 0.00004 0.00007 0.00032 0.00039 -2.08249 D23 -0.09089 0.00005 0.00006 0.00049 0.00055 -0.09034 D24 -3.06510 0.00038 0.00001 0.00031 0.00032 -3.06478 D25 -0.98011 0.00038 0.00001 0.00026 0.00027 -0.97984 D26 1.13495 0.00038 0.00001 0.00023 0.00024 1.13519 D27 1.06243 -0.00019 -0.00001 0.00002 0.00001 1.06243 D28 -3.13578 -0.00019 -0.00001 -0.00003 -0.00004 -3.13582 D29 -1.02072 -0.00020 -0.00001 -0.00005 -0.00007 -1.02079 D30 -0.94456 -0.00018 -0.00001 0.00008 0.00007 -0.94448 D31 1.14043 -0.00019 -0.00002 0.00004 0.00002 1.14045 D32 -3.02770 -0.00019 -0.00002 0.00001 -0.00001 -3.02770 D33 -0.00839 0.00000 0.00000 0.00001 0.00002 -0.00838 D34 -3.14078 0.00000 0.00000 -0.00001 -0.00001 -3.14079 D35 3.13126 0.00000 -0.00000 0.00002 0.00002 3.13127 D36 -0.00113 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D37 -0.00256 0.00000 -0.00000 0.00005 0.00005 -0.00252 D38 -3.13408 -0.00000 0.00000 -0.00004 -0.00004 -3.13412 D39 3.12978 0.00000 -0.00000 0.00007 0.00007 3.12985 D40 -0.00174 -0.00000 0.00000 -0.00002 -0.00002 -0.00175 D41 0.00664 -0.00000 0.00000 -0.00007 -0.00007 0.00658 D42 -3.12874 -0.00000 0.00000 -0.00007 -0.00007 -3.12881 D43 3.13817 0.00000 -0.00000 0.00002 0.00002 3.13819 D44 0.00278 0.00000 -0.00000 0.00002 0.00002 0.00280 D45 0.00015 0.00000 0.00000 0.00002 0.00002 0.00017 D46 -3.11571 -0.00000 0.00000 -0.00012 -0.00012 -3.11583 D47 3.13556 0.00000 -0.00000 0.00002 0.00002 3.13558 D48 0.01970 -0.00000 -0.00000 -0.00012 -0.00012 0.01958 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001652 0.001800 YES RMS Displacement 0.000435 0.001200 YES Predicted change in Energy=-5.775181D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5035 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,12) 1.398 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5554 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0238 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0857 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5313 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0901 -DE/DX = -0.0001 ! ! R9 R(3,19) 1.0928 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0925 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0919 -DE/DX = 0.0 ! ! R12 R(4,7) 1.09 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3923 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0846 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3888 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3933 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3876 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,8) 118.7659 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.6923 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.5275 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.1037 -DE/DX = -0.0001 ! ! A5 A(1,2,20) 110.1915 -DE/DX = -0.0007 ! ! A6 A(1,2,21) 107.897 -DE/DX = 0.0007 ! ! A7 A(3,2,20) 109.6009 -DE/DX = 0.0 ! ! A8 A(3,2,21) 108.957 -DE/DX = 0.0001 ! ! A9 A(20,2,21) 100.6409 -DE/DX = 0.0 ! ! A10 A(2,3,4) 116.4332 -DE/DX = 0.0 ! ! A11 A(2,3,18) 109.1355 -DE/DX = 0.0 ! ! A12 A(2,3,19) 107.0827 -DE/DX = 0.0 ! ! A13 A(4,3,18) 108.4772 -DE/DX = 0.0007 ! ! A14 A(4,3,19) 109.3672 -DE/DX = -0.0007 ! ! A15 A(18,3,19) 105.8387 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.2116 -DE/DX = 0.0 ! ! A17 A(3,4,6) 112.2042 -DE/DX = 0.0 ! ! A18 A(3,4,7) 112.0281 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.7968 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.8011 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.6172 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.9116 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.5442 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.5441 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.0126 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7471 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.2382 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.5659 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2513 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1803 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.2982 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0011 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.6997 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6789 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.5878 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.717 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 109.2886 -DE/DX = 0.0005 ! ! D2 D(8,1,2,20) -123.7265 -DE/DX = -0.0002 ! ! D3 D(8,1,2,21) -14.7301 -DE/DX = -0.0002 ! ! D4 D(12,1,2,3) -69.3156 -DE/DX = 0.0005 ! ! D5 D(12,1,2,20) 57.6692 -DE/DX = -0.0002 ! ! D6 D(12,1,2,21) 166.6657 -DE/DX = -0.0002 ! ! D7 D(2,1,8,9) -177.8059 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 2.3055 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.8572 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.0315 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 177.9869 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -3.4856 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.6205 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 177.907 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -6.0002 -DE/DX = -0.002 ! ! D16 D(1,2,3,18) 117.1695 -DE/DX = -0.001 ! ! D17 D(1,2,3,19) -128.6976 -DE/DX = -0.001 ! ! D18 D(20,2,3,4) -133.2674 -DE/DX = -0.0009 ! ! D19 D(20,2,3,18) -10.0977 -DE/DX = 0.0 ! ! D20 D(20,2,3,19) 104.0352 -DE/DX = 0.0001 ! ! D21 D(21,2,3,4) 117.4901 -DE/DX = -0.0009 ! ! D22 D(21,2,3,18) -119.3403 -DE/DX = 0.0 ! ! D23 D(21,2,3,19) -5.2074 -DE/DX = 0.0001 ! ! D24 D(2,3,4,5) -175.6171 -DE/DX = 0.0004 ! ! D25 D(2,3,4,6) -56.1563 -DE/DX = 0.0004 ! ! D26 D(2,3,4,7) 65.0276 -DE/DX = 0.0004 ! ! D27 D(18,3,4,5) 60.8725 -DE/DX = -0.0002 ! ! D28 D(18,3,4,6) -179.6667 -DE/DX = -0.0002 ! ! D29 D(18,3,4,7) -58.4828 -DE/DX = -0.0002 ! ! D30 D(19,3,4,5) -54.119 -DE/DX = -0.0002 ! ! D31 D(19,3,4,6) 65.3418 -DE/DX = -0.0002 ! ! D32 D(19,3,4,7) -173.4743 -DE/DX = -0.0002 ! ! D33 D(1,8,9,10) -0.4809 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) -179.9536 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.4078 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.065 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.1469 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.5696 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.3233 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) -0.0994 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.3806 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.2636 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.8038 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.1595 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) 0.0088 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.5168 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.6541 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 1.1285 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01508643 RMS(Int)= 0.00824135 Iteration 2 RMS(Cart)= 0.00021799 RMS(Int)= 0.00824043 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00824043 Iteration 1 RMS(Cart)= 0.00980389 RMS(Int)= 0.00535808 Iteration 2 RMS(Cart)= 0.00637489 RMS(Int)= 0.00593579 Iteration 3 RMS(Cart)= 0.00414535 RMS(Int)= 0.00681787 Iteration 4 RMS(Cart)= 0.00269573 RMS(Int)= 0.00753414 Iteration 5 RMS(Cart)= 0.00175313 RMS(Int)= 0.00804378 Iteration 6 RMS(Cart)= 0.00114018 RMS(Int)= 0.00839024 Iteration 7 RMS(Cart)= 0.00074155 RMS(Int)= 0.00862112 Iteration 8 RMS(Cart)= 0.00048230 RMS(Int)= 0.00877343 Iteration 9 RMS(Cart)= 0.00031369 RMS(Int)= 0.00887335 Iteration 10 RMS(Cart)= 0.00020403 RMS(Int)= 0.00893870 Iteration 11 RMS(Cart)= 0.00013271 RMS(Int)= 0.00898134 Iteration 12 RMS(Cart)= 0.00008631 RMS(Int)= 0.00900914 Iteration 13 RMS(Cart)= 0.00005614 RMS(Int)= 0.00902724 Iteration 14 RMS(Cart)= 0.00003652 RMS(Int)= 0.00903903 Iteration 15 RMS(Cart)= 0.00002375 RMS(Int)= 0.00904670 Iteration 16 RMS(Cart)= 0.00001545 RMS(Int)= 0.00905169 Iteration 17 RMS(Cart)= 0.00001005 RMS(Int)= 0.00905494 Iteration 18 RMS(Cart)= 0.00000654 RMS(Int)= 0.00905705 Iteration 19 RMS(Cart)= 0.00000425 RMS(Int)= 0.00905843 Iteration 20 RMS(Cart)= 0.00000276 RMS(Int)= 0.00905932 Iteration 21 RMS(Cart)= 0.00000180 RMS(Int)= 0.00905990 Iteration 22 RMS(Cart)= 0.00000117 RMS(Int)= 0.00906028 Iteration 23 RMS(Cart)= 0.00000076 RMS(Int)= 0.00906053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.218041 0.465556 -0.264067 2 6 0 0.616847 1.373486 0.866095 3 6 0 1.703805 0.871541 1.859108 4 6 0 2.276998 -0.523008 1.590463 5 1 0 2.982238 -0.780659 2.384124 6 1 0 1.501149 -1.291463 1.570936 7 1 0 2.811517 -0.569573 0.641436 8 6 0 -1.032565 -0.152182 -0.219753 9 6 0 -1.429257 -1.036457 -1.219245 10 6 0 -0.580278 -1.306908 -2.284555 11 6 0 0.665489 -0.685881 -2.345724 12 6 0 1.060245 0.191362 -1.345649 13 1 0 2.020813 0.687442 -1.414737 14 1 0 1.328614 -0.882670 -3.179852 15 1 0 -0.887895 -1.989084 -3.068020 16 1 0 -2.404828 -1.505008 -1.166507 17 1 0 -1.705478 0.060956 0.603812 18 1 0 2.550501 1.557894 1.841852 19 1 0 1.278902 0.946525 2.863264 20 35 0 1.080635 3.237079 0.227293 21 1 0 -0.295933 1.572080 1.419553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503545 0.000000 3 C 2.623011 1.555474 0.000000 4 C 2.942081 2.622499 1.531498 0.000000 5 H 4.025761 3.541161 2.154019 1.092540 0.000000 6 H 2.846175 2.894951 2.191505 1.092174 1.765168 7 H 2.935565 2.939817 2.187821 1.090198 1.763707 8 C 1.395557 2.495453 3.585720 3.790461 4.826365 9 C 2.425283 3.787216 4.788818 4.679146 5.701840 10 C 2.803804 4.306300 5.208898 4.877939 5.896187 11 C 2.420602 3.815644 4.602638 4.256414 5.267616 12 C 1.397967 2.546730 3.338754 3.257540 4.306981 13 H 2.150177 2.764774 3.294305 3.249930 4.184614 14 H 3.398954 4.686847 5.348751 4.876955 5.805403 15 H 3.887223 5.389655 6.259127 5.819569 6.794416 16 H 3.402493 4.641952 5.628782 5.521295 6.492468 17 H 2.148684 2.680433 3.722368 4.144226 5.084536 18 H 3.326930 2.173735 1.090079 2.113801 2.439115 19 H 3.337208 2.146927 1.092929 2.185348 2.472669 20 Br 2.943950 2.023894 2.940566 4.174658 4.940671 21 H 2.079216 1.085782 2.164004 3.322435 4.148756 6 7 8 9 10 6 H 0.000000 7 H 1.761294 0.000000 8 C 3.305183 3.961417 0.000000 9 C 4.054308 4.654490 1.392225 0.000000 10 C 4.381482 4.539754 2.408602 1.388810 0.000000 11 C 4.050344 3.679958 2.772720 2.404125 1.393324 12 C 3.301459 2.755809 2.401150 2.778693 2.411986 13 H 3.619441 2.536364 3.384682 3.861739 3.391120 14 H 4.771463 4.110873 3.856289 3.387252 2.150675 15 H 5.264420 5.427774 3.392310 2.149079 1.083425 16 H 4.774500 5.599460 2.146995 1.083541 2.149012 17 H 3.612038 4.560946 1.084665 2.145728 3.388184 18 H 3.048502 2.456673 4.473582 5.651499 5.919131 19 H 2.593857 3.095800 4.006873 5.285189 5.918999 20 Br 4.742351 4.202149 4.019024 5.162861 5.451223 21 H 3.384124 3.853360 2.490588 3.879709 4.699983 11 12 13 14 15 11 C 0.000000 12 C 1.387638 0.000000 13 H 2.142348 1.083309 0.000000 14 H 1.083619 2.142397 2.461711 0.000000 15 H 2.152452 3.393546 4.284591 2.479833 0.000000 16 H 3.389449 3.862188 4.945174 4.287125 2.480154 17 H 3.857332 3.386241 4.283955 4.940876 4.284093 18 H 5.111125 3.774710 3.412276 5.715494 6.964945 19 H 5.493140 4.281709 4.349580 6.314085 6.963687 20 Br 4.709817 3.427966 3.175035 5.351864 6.484364 21 H 4.494444 3.375195 3.766045 5.460721 5.759394 16 17 18 19 20 16 H 0.000000 17 H 2.464825 0.000000 18 H 6.556438 4.678346 0.000000 19 H 5.984892 3.846542 1.741843 0.000000 20 Br 6.048018 4.241692 2.754445 3.497755 0.000000 21 H 4.539120 2.221654 2.877625 2.226146 2.467519 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4543284 0.5767826 0.4951109 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 742.3656524611 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.01D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.007935 0.016960 0.021553 Rot= 0.999996 -0.002249 -0.000167 0.001624 Ang= -0.32 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82601096 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004548755 0.002787615 -0.004013837 2 6 -0.007660561 -0.003708120 0.005881471 3 6 0.007348040 0.003700529 -0.006601782 4 6 -0.004449369 -0.002790128 0.004117622 5 1 0.000065099 -0.000053258 -0.000044970 6 1 0.000458479 -0.000385074 -0.000073473 7 1 -0.000215572 0.000631474 0.000321687 8 6 -0.000079728 0.000062864 -0.000074054 9 6 0.000079005 -0.000017957 0.000199055 10 6 0.000158173 0.000058121 -0.000004086 11 6 0.000063407 -0.000047152 -0.000238234 12 6 -0.000402198 0.000162886 -0.000344728 13 1 -0.000032950 0.000087760 -0.000020056 14 1 -0.000030970 -0.000025495 -0.000028137 15 1 0.000000531 0.000004599 0.000004389 16 1 0.000018942 0.000007722 0.000023448 17 1 -0.000049010 0.000017462 -0.000017525 18 1 -0.001589704 0.002664643 0.000881325 19 1 0.000743869 -0.003085055 -0.000144027 20 35 -0.000188421 -0.002494779 -0.001678869 21 1 0.001214183 0.002421344 0.001854785 ------------------------------------------------------------------- Cartesian Forces: Max 0.007660561 RMS 0.002354178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005647001 RMS 0.001223719 Search for a local minimum. Step number 1 out of a maximum of 115 on scan point 61 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00257 0.00354 0.01112 0.01695 0.01895 Eigenvalues --- 0.02063 0.02181 0.02240 0.02324 0.02583 Eigenvalues --- 0.02731 0.02859 0.03574 0.04103 0.05192 Eigenvalues --- 0.05274 0.05498 0.07531 0.10022 0.11036 Eigenvalues --- 0.12053 0.12455 0.12699 0.13212 0.14397 Eigenvalues --- 0.14702 0.15701 0.15851 0.16331 0.17249 Eigenvalues --- 0.20150 0.21194 0.21726 0.22096 0.22927 Eigenvalues --- 0.24638 0.27755 0.30295 0.31503 0.33548 Eigenvalues --- 0.33804 0.34110 0.34615 0.34963 0.35384 Eigenvalues --- 0.35454 0.35571 0.35581 0.35666 0.35768 Eigenvalues --- 0.36465 0.42360 0.42505 0.44823 0.47233 Eigenvalues --- 0.485541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.40696154D-03 EMin= 2.56732113D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02817294 RMS(Int)= 0.00077403 Iteration 2 RMS(Cart)= 0.00100463 RMS(Int)= 0.00018633 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00018633 Iteration 1 RMS(Cart)= 0.00000550 RMS(Int)= 0.00000301 Iteration 2 RMS(Cart)= 0.00000357 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000383 Iteration 4 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000423 Iteration 5 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84129 0.00039 0.00000 0.00131 0.00131 2.84260 R2 2.63722 -0.00004 0.00000 0.00064 0.00064 2.63786 R3 2.64177 0.00018 0.00000 -0.00057 -0.00057 2.64121 R4 2.93942 0.00044 0.00000 0.00293 0.00293 2.94235 R5 3.82461 -0.00181 0.00000 0.00131 0.00131 3.82592 R6 2.05183 0.00037 0.00000 -0.00073 -0.00073 2.05110 R7 2.89411 0.00006 0.00000 -0.00179 -0.00179 2.89232 R8 2.05995 0.00043 0.00000 -0.00193 -0.00193 2.05802 R9 2.06534 -0.00063 0.00000 0.00089 0.00089 2.06622 R10 2.06460 0.00002 0.00000 -0.00005 -0.00005 2.06456 R11 2.06391 -0.00005 0.00000 -0.00095 -0.00095 2.06296 R12 2.06018 -0.00041 0.00000 0.00005 0.00005 2.06023 R13 2.63092 -0.00011 0.00000 -0.00042 -0.00042 2.63051 R14 2.04972 0.00002 0.00000 0.00005 0.00005 2.04977 R15 2.62447 0.00011 0.00000 0.00010 0.00010 2.62457 R16 2.04760 -0.00002 0.00000 0.00001 0.00001 2.04760 R17 2.63300 -0.00013 0.00000 -0.00019 -0.00019 2.63281 R18 2.04738 -0.00001 0.00000 -0.00000 -0.00000 2.04737 R19 2.62226 0.00007 0.00000 0.00022 0.00022 2.62247 R20 2.04774 0.00001 0.00000 -0.00008 -0.00008 2.04766 R21 2.04716 0.00001 0.00000 -0.00038 -0.00038 2.04678 A1 2.07273 -0.00017 0.00000 -0.00309 -0.00309 2.06964 A2 2.14146 0.00028 0.00000 0.00326 0.00326 2.14472 A3 2.06874 -0.00011 0.00000 -0.00019 -0.00019 2.06855 A4 2.06048 0.00148 0.00000 -0.00101 -0.00151 2.05897 A5 1.96012 -0.00509 0.00000 -0.04148 -0.04151 1.91861 A6 1.84483 0.00346 0.00000 0.04056 0.04053 1.88535 A7 1.91612 0.00172 0.00000 0.00194 0.00139 1.91751 A8 1.89765 -0.00188 0.00000 0.00578 0.00535 1.90299 A9 1.75698 0.00028 0.00000 -0.00192 -0.00145 1.75554 A10 2.03018 0.00159 0.00000 0.00539 0.00487 2.03505 A11 1.90656 -0.00214 0.00000 0.00013 -0.00053 1.90603 A12 1.86788 0.00126 0.00000 -0.00075 -0.00120 1.86668 A13 1.85443 0.00321 0.00000 0.04256 0.04253 1.89696 A14 1.94888 -0.00419 0.00000 -0.04645 -0.04631 1.90258 A15 1.84764 0.00011 0.00000 -0.00063 -0.00006 1.84757 A16 1.90594 0.00009 0.00000 0.00021 0.00021 1.90616 A17 1.95838 0.00108 0.00000 -0.00092 -0.00092 1.95746 A18 1.95529 -0.00109 0.00000 0.00070 0.00070 1.95600 A19 1.88137 -0.00037 0.00000 0.00079 0.00079 1.88217 A20 1.88158 0.00024 0.00000 -0.00137 -0.00137 1.88021 A21 1.87829 0.00005 0.00000 0.00056 0.00056 1.87885 A22 2.11028 -0.00003 0.00000 0.00035 0.00035 2.11063 A23 2.08642 0.00004 0.00000 -0.00027 -0.00027 2.08615 A24 2.08648 -0.00002 0.00000 -0.00008 -0.00008 2.08640 A25 2.09462 0.00010 0.00000 -0.00017 -0.00017 2.09444 A26 2.09008 -0.00007 0.00000 0.00066 0.00066 2.09074 A27 2.09845 -0.00003 0.00000 -0.00049 -0.00049 2.09796 A28 2.08684 0.00005 0.00000 -0.00022 -0.00022 2.08661 A29 2.09872 -0.00003 0.00000 -0.00019 -0.00019 2.09853 A30 2.09758 -0.00002 0.00000 0.00042 0.00042 2.09800 A31 2.09959 -0.00017 0.00000 0.00047 0.00047 2.10006 A32 2.09439 0.00004 0.00000 -0.00022 -0.00022 2.09417 A33 2.08919 0.00014 0.00000 -0.00025 -0.00025 2.08894 A34 2.10622 0.00017 0.00000 -0.00023 -0.00023 2.10599 A35 2.08715 -0.00012 0.00000 -0.00002 -0.00002 2.08713 A36 2.08953 -0.00005 0.00000 0.00024 0.00024 2.08977 D1 1.88189 0.00066 0.00000 0.00238 0.00230 1.88419 D2 -2.14472 -0.00057 0.00000 -0.03819 -0.03773 -2.18246 D3 -0.24485 -0.00063 0.00000 -0.03708 -0.03745 -0.28230 D4 -1.23539 0.00052 0.00000 0.00329 0.00321 -1.23218 D5 1.02118 -0.00070 0.00000 -0.03728 -0.03682 0.98436 D6 2.92106 -0.00077 0.00000 -0.03617 -0.03654 2.88451 D7 -3.10340 0.00002 0.00000 0.00083 0.00083 -3.10257 D8 0.04013 -0.00005 0.00000 0.00076 0.00076 0.04089 D9 0.01490 0.00015 0.00000 0.00001 0.00001 0.01491 D10 -3.12475 0.00008 0.00000 -0.00006 -0.00006 -3.12481 D11 3.10654 0.00004 0.00000 -0.00064 -0.00064 3.10590 D12 -0.06061 0.00001 0.00000 -0.00146 -0.00146 -0.06207 D13 -0.01079 -0.00010 0.00000 0.00031 0.00031 -0.01048 D14 3.10525 -0.00012 0.00000 -0.00052 -0.00052 3.10473 D15 -0.00000 -0.00565 0.00000 0.00000 -0.00000 -0.00000 D16 2.09822 -0.00199 0.00000 0.05970 0.05963 2.15785 D17 -2.19217 -0.00227 0.00000 0.05863 0.05867 -2.13350 D18 -2.27685 -0.00129 0.00000 0.05971 0.05978 -2.21707 D19 -0.17862 0.00236 0.00000 0.11941 0.11941 -0.05921 D20 1.81417 0.00209 0.00000 0.11834 0.11845 1.93262 D21 2.09958 -0.00152 0.00000 0.05812 0.05811 2.15769 D22 -2.08538 0.00214 0.00000 0.11782 0.11774 -1.96764 D23 -0.09259 0.00186 0.00000 0.11675 0.11678 0.02419 D24 -3.08488 0.00023 0.00000 0.02003 0.02007 -3.06481 D25 -1.00002 0.00052 0.00000 0.02059 0.02063 -0.97939 D26 1.11512 0.00056 0.00000 0.02116 0.02120 1.13632 D27 1.07233 -0.00048 0.00000 -0.01611 -0.01646 1.05587 D28 -3.12600 -0.00020 0.00000 -0.01555 -0.01590 3.14128 D29 -1.01085 -0.00015 0.00000 -0.01498 -0.01533 -1.02619 D30 -0.93424 -0.00033 0.00000 -0.01625 -0.01594 -0.95018 D31 1.15062 -0.00005 0.00000 -0.01569 -0.01538 1.13524 D32 -3.01742 -0.00001 0.00000 -0.01512 -0.01481 -3.03223 D33 -0.00838 -0.00011 0.00000 -0.00027 -0.00027 -0.00864 D34 -3.14079 -0.00007 0.00000 0.00022 0.00022 -3.14057 D35 3.13127 -0.00004 0.00000 -0.00020 -0.00020 3.13108 D36 -0.00114 -0.00000 0.00000 0.00029 0.00029 -0.00085 D37 -0.00252 -0.00000 0.00000 0.00021 0.00021 -0.00231 D38 -3.13412 0.00003 0.00000 0.00030 0.00030 -3.13382 D39 3.12985 -0.00004 0.00000 -0.00028 -0.00028 3.12957 D40 -0.00175 -0.00000 0.00000 -0.00018 -0.00018 -0.00194 D41 0.00658 0.00006 0.00000 0.00011 0.00011 0.00669 D42 -3.12881 0.00004 0.00000 0.00033 0.00033 -3.12848 D43 3.13819 0.00002 0.00000 0.00001 0.00001 3.13820 D44 0.00280 0.00001 0.00000 0.00023 0.00023 0.00303 D45 0.00017 -0.00001 0.00000 -0.00037 -0.00037 -0.00020 D46 -3.11583 0.00002 0.00000 0.00046 0.00046 -3.11537 D47 3.13558 0.00001 0.00000 -0.00059 -0.00059 3.13499 D48 0.01958 0.00003 0.00000 0.00024 0.00024 0.01982 Item Value Threshold Converged? Maximum Force 0.003114 0.000450 NO RMS Force 0.000797 0.000300 NO Maximum Displacement 0.138733 0.001800 NO RMS Displacement 0.028083 0.001200 NO Predicted change in Energy=-7.639864D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215181 0.465906 -0.262026 2 6 0 0.610617 1.371611 0.872023 3 6 0 1.703343 0.869205 1.860890 4 6 0 2.286988 -0.519423 1.589487 5 1 0 2.978959 -0.781959 2.393130 6 1 0 1.514569 -1.289759 1.548249 7 1 0 2.839841 -0.555050 0.650510 8 6 0 -1.033966 -0.155421 -0.216045 9 6 0 -1.430866 -1.038891 -1.215859 10 6 0 -0.583801 -1.305063 -2.283835 11 6 0 0.660025 -0.680541 -2.346619 12 6 0 1.055344 0.195828 -1.345842 13 1 0 2.014071 0.694795 -1.416559 14 1 0 1.321438 -0.873729 -3.182888 15 1 0 -0.891791 -1.986493 -3.067800 16 1 0 -2.405080 -1.510162 -1.162201 17 1 0 -1.705411 0.054561 0.609562 18 1 0 2.518613 1.590657 1.890674 19 1 0 1.258546 0.879594 2.859674 20 35 0 1.118611 3.195116 0.153878 21 1 0 -0.285672 1.620243 1.431423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504241 0.000000 3 C 2.623747 1.557023 0.000000 4 C 2.948111 2.626972 1.530551 0.000000 5 H 4.030570 3.544104 2.153327 1.092517 0.000000 6 H 2.836876 2.890900 2.189636 1.091672 1.765254 7 H 2.960391 2.954747 2.187498 1.090226 1.762829 8 C 1.395897 2.494068 3.585579 3.797522 4.827412 9 C 2.425631 3.786480 4.788579 4.686390 5.704155 10 C 2.804000 4.307048 5.209339 4.884801 5.902618 11 C 2.420281 3.817517 4.603625 4.262148 5.277591 12 C 1.397667 2.549348 3.340130 3.262620 4.316975 13 H 2.149731 2.768641 3.296762 3.253478 4.198278 14 H 3.398509 4.689256 5.350081 4.881944 5.817884 15 H 3.887417 5.390390 6.259530 5.826427 6.801130 16 H 3.403077 4.640810 5.628465 5.528911 6.492961 17 H 2.148847 2.677217 3.721434 4.150778 5.081752 18 H 3.347384 2.173954 1.089057 2.144015 2.468539 19 H 3.317342 2.147707 1.093399 2.151351 2.436851 20 Br 2.904781 2.024589 2.943750 4.150166 4.928719 21 H 2.109767 1.085394 2.169027 3.349885 4.165725 6 7 8 9 10 6 H 0.000000 7 H 1.761271 0.000000 8 C 3.300679 3.989611 0.000000 9 C 4.047076 4.685763 1.392005 0.000000 10 C 4.369011 4.571020 2.408336 1.388863 0.000000 11 C 4.033781 3.708117 2.772129 2.403925 1.393223 12 C 3.285364 2.780948 2.401048 2.778969 2.412322 13 H 3.602505 2.552799 3.384469 3.861806 3.391245 14 H 4.753318 4.135461 3.855652 3.386984 2.150414 15 H 5.252039 5.458931 3.391982 2.149008 1.083423 16 H 4.770616 5.630929 2.147205 1.083544 2.148764 17 H 3.613392 4.586133 1.084693 2.145501 3.387969 18 H 3.069553 2.499051 4.484180 5.671284 5.952872 19 H 2.547837 3.072312 3.973274 5.246283 5.884101 20 Br 4.713296 4.156083 3.999567 5.128629 5.393724 21 H 3.423832 3.887230 2.535169 3.923082 4.738084 11 12 13 14 15 11 C 0.000000 12 C 1.387752 0.000000 13 H 2.142430 1.083110 0.000000 14 H 1.083575 2.142311 2.461692 0.000000 15 H 2.152613 3.393965 4.284850 2.479894 0.000000 16 H 3.389098 3.862469 4.945244 4.286626 2.479565 17 H 3.856769 3.386049 4.283645 4.940264 4.283792 18 H 5.154352 3.815985 3.463368 5.766060 7.000951 19 H 5.467882 4.265582 4.346393 6.292109 6.926279 20 Br 4.635031 3.353937 3.085405 5.265989 6.424173 21 H 4.523445 3.397129 3.775748 5.485851 5.798184 16 17 18 19 20 16 H 0.000000 17 H 2.465166 0.000000 18 H 6.570988 4.673672 0.000000 19 H 5.942101 3.811655 1.741361 0.000000 20 Br 6.023962 4.248039 2.747864 3.564065 0.000000 21 H 4.584563 2.267703 2.841795 2.230038 2.466649 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4429020 0.5874210 0.5022198 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 744.6180633651 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.01D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.002203 -0.010767 -0.022260 Rot= 0.999969 0.006043 0.000285 0.005130 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82676633 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000577469 0.000501934 -0.000459649 2 6 -0.001539269 -0.001274728 0.001411578 3 6 0.001146102 0.000728186 -0.001662899 4 6 -0.000664705 -0.000548380 0.000659295 5 1 0.000032065 0.000016724 -0.000012834 6 1 0.000043316 0.000033062 0.000009348 7 1 0.000049492 -0.000055782 0.000025533 8 6 0.000076868 0.000038624 0.000047773 9 6 -0.000018260 -0.000108082 -0.000155725 10 6 -0.000009567 0.000013420 0.000066880 11 6 -0.000008358 -0.000006259 0.000004443 12 6 -0.000003237 0.000033875 -0.000039863 13 1 -0.000030149 -0.000001569 -0.000070760 14 1 0.000026332 0.000008420 -0.000007073 15 1 0.000029715 0.000014858 -0.000017868 16 1 -0.000008042 0.000032329 0.000055622 17 1 -0.000008848 -0.000005791 -0.000022478 18 1 0.000089364 0.000491048 0.000143306 19 1 -0.000177117 -0.000042646 -0.000145057 20 35 0.000314836 -0.000013781 0.000015696 21 1 0.000081994 0.000144539 0.000154731 ------------------------------------------------------------------- Cartesian Forces: Max 0.001662899 RMS 0.000456384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000940069 RMS 0.000206947 Search for a local minimum. Step number 2 out of a maximum of 115 on scan point 61 out of 61 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= -7.55D-04 DEPred=-7.64D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 2.92D-01 DXNew= 1.4283D+00 8.7696D-01 Trust test= 9.89D-01 RLast= 2.92D-01 DXMaxT set to 8.77D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00257 0.00354 0.01121 0.01697 0.01895 Eigenvalues --- 0.02062 0.02180 0.02240 0.02323 0.02582 Eigenvalues --- 0.02732 0.02859 0.03561 0.04106 0.05193 Eigenvalues --- 0.05270 0.05495 0.07538 0.10046 0.11068 Eigenvalues --- 0.12139 0.12456 0.12704 0.13198 0.14420 Eigenvalues --- 0.14805 0.15703 0.15849 0.16371 0.17319 Eigenvalues --- 0.20162 0.21218 0.21743 0.22090 0.22941 Eigenvalues --- 0.24422 0.27777 0.30301 0.31502 0.33541 Eigenvalues --- 0.33804 0.34085 0.34618 0.34959 0.35384 Eigenvalues --- 0.35456 0.35571 0.35582 0.35665 0.35759 Eigenvalues --- 0.36345 0.42358 0.42505 0.44821 0.47231 Eigenvalues --- 0.485541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.47705046D-05 EMin= 2.56733558D-03 Quartic linear search produced a step of 0.07331. Iteration 1 RMS(Cart)= 0.00504868 RMS(Int)= 0.00002122 Iteration 2 RMS(Cart)= 0.00001842 RMS(Int)= 0.00001565 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001565 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84260 -0.00003 0.00010 -0.00065 -0.00055 2.84205 R2 2.63786 -0.00003 0.00005 -0.00012 -0.00007 2.63779 R3 2.64121 0.00007 -0.00004 0.00022 0.00018 2.64139 R4 2.94235 -0.00046 0.00021 -0.00187 -0.00166 2.94069 R5 3.82592 0.00006 0.00010 0.00309 0.00319 3.82911 R6 2.05110 0.00004 -0.00005 0.00007 0.00001 2.05111 R7 2.89232 0.00017 -0.00013 0.00027 0.00014 2.89246 R8 2.05802 0.00040 -0.00014 0.00113 0.00099 2.05900 R9 2.06622 -0.00006 0.00007 0.00006 0.00013 2.06635 R10 2.06456 0.00001 -0.00000 -0.00006 -0.00006 2.06450 R11 2.06296 -0.00005 -0.00007 -0.00014 -0.00021 2.06275 R12 2.06023 0.00000 0.00000 0.00020 0.00021 2.06044 R13 2.63051 0.00010 -0.00003 0.00036 0.00033 2.63084 R14 2.04977 -0.00001 0.00000 -0.00003 -0.00003 2.04975 R15 2.62457 -0.00003 0.00001 -0.00017 -0.00016 2.62441 R16 2.04760 -0.00000 0.00000 -0.00002 -0.00002 2.04758 R17 2.63281 -0.00002 -0.00001 0.00002 0.00001 2.63282 R18 2.04737 -0.00000 -0.00000 -0.00001 -0.00001 2.04736 R19 2.62247 -0.00003 0.00002 -0.00014 -0.00012 2.62235 R20 2.04766 0.00002 -0.00001 0.00006 0.00006 2.04772 R21 2.04678 -0.00002 -0.00003 -0.00010 -0.00013 2.04665 A1 2.06964 0.00009 -0.00023 0.00022 -0.00001 2.06964 A2 2.14472 -0.00003 0.00024 -0.00006 0.00018 2.14490 A3 2.06855 -0.00005 -0.00001 -0.00019 -0.00021 2.06835 A4 2.05897 0.00049 -0.00011 0.00128 0.00112 2.06009 A5 1.91861 -0.00026 -0.00304 0.00158 -0.00147 1.91714 A6 1.88535 0.00030 0.00297 0.00072 0.00368 1.88903 A7 1.91751 -0.00058 0.00010 -0.00480 -0.00474 1.91277 A8 1.90299 -0.00016 0.00039 0.00078 0.00113 1.90412 A9 1.75554 0.00019 -0.00011 0.00042 0.00035 1.75589 A10 2.03505 0.00059 0.00036 0.00258 0.00289 2.03794 A11 1.90603 -0.00030 -0.00004 -0.00007 -0.00017 1.90586 A12 1.86668 -0.00031 -0.00009 -0.00346 -0.00358 1.86309 A13 1.89696 0.00033 0.00312 0.00088 0.00399 1.90096 A14 1.90258 -0.00044 -0.00340 0.00047 -0.00291 1.89967 A15 1.84757 0.00008 -0.00000 -0.00077 -0.00073 1.84684 A16 1.90616 -0.00003 0.00002 -0.00051 -0.00049 1.90566 A17 1.95746 -0.00000 -0.00007 -0.00042 -0.00049 1.95697 A18 1.95600 0.00010 0.00005 0.00104 0.00109 1.95709 A19 1.88217 0.00001 0.00006 0.00025 0.00031 1.88248 A20 1.88021 -0.00005 -0.00010 -0.00036 -0.00046 1.87975 A21 1.87885 -0.00003 0.00004 -0.00002 0.00002 1.87887 A22 2.11063 0.00002 0.00003 0.00015 0.00018 2.11081 A23 2.08615 0.00001 -0.00002 0.00016 0.00014 2.08629 A24 2.08640 -0.00003 -0.00001 -0.00031 -0.00031 2.08609 A25 2.09444 -0.00001 -0.00001 -0.00009 -0.00010 2.09434 A26 2.09074 -0.00006 0.00005 -0.00058 -0.00053 2.09021 A27 2.09796 0.00007 -0.00004 0.00067 0.00063 2.09859 A28 2.08661 0.00000 -0.00002 -0.00004 -0.00005 2.08656 A29 2.09853 0.00004 -0.00001 0.00031 0.00030 2.09883 A30 2.09800 -0.00004 0.00003 -0.00028 -0.00025 2.09775 A31 2.10006 0.00001 0.00003 0.00013 0.00016 2.10022 A32 2.09417 0.00002 -0.00002 0.00014 0.00012 2.09429 A33 2.08894 -0.00002 -0.00002 -0.00027 -0.00028 2.08866 A34 2.10599 0.00003 -0.00002 0.00004 0.00002 2.10601 A35 2.08713 0.00004 -0.00000 0.00041 0.00041 2.08754 A36 2.08977 -0.00007 0.00002 -0.00046 -0.00044 2.08933 D1 1.88419 0.00031 0.00017 -0.00433 -0.00416 1.88003 D2 -2.18246 -0.00034 -0.00277 -0.00856 -0.01129 -2.19375 D3 -0.28230 -0.00010 -0.00275 -0.00697 -0.00975 -0.29205 D4 -1.23218 0.00030 0.00024 -0.00285 -0.00261 -1.23479 D5 0.98436 -0.00035 -0.00270 -0.00707 -0.00974 0.97462 D6 2.88451 -0.00011 -0.00268 -0.00548 -0.00819 2.87632 D7 -3.10257 0.00001 0.00006 0.00158 0.00164 -3.10093 D8 0.04089 0.00000 0.00006 0.00182 0.00188 0.04277 D9 0.01491 0.00002 0.00000 0.00016 0.00016 0.01507 D10 -3.12481 0.00001 -0.00000 0.00041 0.00040 -3.12441 D11 3.10590 -0.00001 -0.00005 -0.00182 -0.00187 3.10404 D12 -0.06207 -0.00002 -0.00011 -0.00241 -0.00251 -0.06458 D13 -0.01048 -0.00002 0.00002 -0.00034 -0.00032 -0.01080 D14 3.10473 -0.00003 -0.00004 -0.00093 -0.00097 3.10377 D15 -0.00000 -0.00094 -0.00000 0.00000 0.00000 -0.00000 D16 2.15785 -0.00030 0.00437 0.00308 0.00744 2.16530 D17 -2.13350 -0.00052 0.00430 0.00035 0.00466 -2.12884 D18 -2.21707 -0.00044 0.00438 0.00116 0.00555 -2.21152 D19 -0.05921 0.00020 0.00875 0.00424 0.01299 -0.04622 D20 1.93262 -0.00002 0.00868 0.00151 0.01021 1.94282 D21 2.15769 -0.00030 0.00426 0.00264 0.00690 2.16458 D22 -1.96764 0.00034 0.00863 0.00571 0.01434 -1.95330 D23 0.02419 0.00013 0.00856 0.00299 0.01155 0.03574 D24 -3.06481 0.00021 0.00147 -0.00168 -0.00020 -3.06501 D25 -0.97939 0.00020 0.00151 -0.00197 -0.00045 -0.97984 D26 1.13632 0.00024 0.00155 -0.00155 0.00002 1.13634 D27 1.05587 -0.00010 -0.00121 -0.00425 -0.00548 1.05038 D28 3.14128 -0.00011 -0.00117 -0.00454 -0.00573 3.13555 D29 -1.02619 -0.00008 -0.00112 -0.00411 -0.00527 -1.03146 D30 -0.95018 -0.00013 -0.00117 -0.00406 -0.00521 -0.95539 D31 1.13524 -0.00014 -0.00113 -0.00435 -0.00546 1.12978 D32 -3.03223 -0.00011 -0.00109 -0.00393 -0.00499 -3.03723 D33 -0.00864 -0.00000 -0.00002 0.00018 0.00016 -0.00849 D34 -3.14057 -0.00000 0.00002 0.00003 0.00005 -3.14052 D35 3.13108 -0.00000 -0.00001 -0.00007 -0.00008 3.13100 D36 -0.00085 -0.00000 0.00002 -0.00021 -0.00019 -0.00104 D37 -0.00231 -0.00001 0.00002 -0.00034 -0.00032 -0.00263 D38 -3.13382 0.00000 0.00002 0.00019 0.00022 -3.13360 D39 3.12957 -0.00001 -0.00002 -0.00020 -0.00022 3.12936 D40 -0.00194 0.00000 -0.00001 0.00034 0.00032 -0.00161 D41 0.00669 0.00001 0.00001 0.00016 0.00017 0.00685 D42 -3.12848 0.00001 0.00002 0.00044 0.00046 -3.12802 D43 3.13820 -0.00001 0.00000 -0.00037 -0.00037 3.13783 D44 0.00303 -0.00000 0.00002 -0.00009 -0.00008 0.00295 D45 -0.00020 0.00001 -0.00003 0.00019 0.00016 -0.00004 D46 -3.11537 0.00002 0.00003 0.00076 0.00079 -3.11457 D47 3.13499 0.00000 -0.00004 -0.00009 -0.00013 3.13486 D48 0.01982 0.00001 0.00002 0.00048 0.00050 0.02032 Item Value Threshold Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.027705 0.001800 NO RMS Displacement 0.005045 0.001200 NO Predicted change in Energy=-1.109108D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214377 0.466701 -0.263266 2 6 0 0.610647 1.370854 0.871342 3 6 0 1.702093 0.868253 1.860141 4 6 0 2.287987 -0.520229 1.592462 5 1 0 2.978990 -0.779716 2.397886 6 1 0 1.516368 -1.291252 1.552018 7 1 0 2.842762 -0.558169 0.654583 8 6 0 -1.033306 -0.157334 -0.215388 9 6 0 -1.430318 -1.041328 -1.214940 10 6 0 -0.584607 -1.305346 -2.284413 11 6 0 0.657677 -0.677965 -2.349215 12 6 0 1.052990 0.198919 -1.348976 13 1 0 2.010181 0.700326 -1.422169 14 1 0 1.318004 -0.869040 -3.186866 15 1 0 -0.892371 -1.986873 -3.068376 16 1 0 -2.403563 -1.514325 -1.159161 17 1 0 -1.703931 0.050875 0.611316 18 1 0 2.514426 1.593518 1.895983 19 1 0 1.251910 0.875501 2.856611 20 35 0 1.133272 3.190909 0.150191 21 1 0 -0.284028 1.626747 1.430064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503948 0.000000 3 C 2.623624 1.556145 0.000000 4 C 2.952562 2.628627 1.530623 0.000000 5 H 4.034647 3.544621 2.153006 1.092485 0.000000 6 H 2.842682 2.893175 2.189267 1.091562 1.765339 7 H 2.966685 2.958116 2.188418 1.090336 1.762596 8 C 1.395860 2.493777 3.583582 3.798816 4.828569 9 C 2.425872 3.786388 4.786922 4.688161 5.706396 10 C 2.804204 4.306909 5.208729 4.888596 5.907574 11 C 2.420322 3.817310 4.604375 4.268444 5.285245 12 C 1.397764 2.549296 3.341822 3.270237 4.325063 13 H 2.150011 2.769204 3.301011 3.264189 4.209742 14 H 3.398475 4.688980 5.351448 4.889224 5.827204 15 H 3.887616 5.390248 6.258855 5.830021 6.806224 16 H 3.403042 4.640330 5.625768 5.529041 6.493389 17 H 2.148885 2.677169 3.718692 4.150207 5.080498 18 H 3.349971 2.173440 1.089578 2.147400 2.469811 19 H 3.313190 2.144269 1.093467 2.149324 2.435771 20 Br 2.904586 2.026275 2.939765 4.145607 4.921856 21 H 2.112221 1.085401 2.169091 3.354272 4.168336 6 7 8 9 10 6 H 0.000000 7 H 1.761284 0.000000 8 C 3.303079 3.992672 0.000000 9 C 4.049874 4.689113 1.392181 0.000000 10 C 4.374071 4.576334 2.408345 1.388778 0.000000 11 C 4.041422 3.716417 2.771948 2.403817 1.393226 12 C 3.294100 2.791185 2.400951 2.779028 2.412380 13 H 3.613312 2.567080 3.384481 3.861779 3.391034 14 H 4.761789 4.144667 3.855498 3.386953 2.150515 15 H 5.256801 5.463776 3.392140 2.149108 1.083418 16 H 4.771384 5.632746 2.147029 1.083532 2.149061 17 H 3.613385 4.587508 1.084679 2.145456 3.387841 18 H 3.071861 2.505720 4.484392 5.672854 5.956772 19 H 2.542975 3.071669 3.965620 5.238904 5.878692 20 Br 4.711862 4.151187 4.004802 5.132972 5.393952 21 H 3.430891 3.892562 2.540054 3.927932 4.741819 11 12 13 14 15 11 C 0.000000 12 C 1.387687 0.000000 13 H 2.142047 1.083043 0.000000 14 H 1.083605 2.142104 2.460930 0.000000 15 H 2.152460 3.393884 4.284372 2.479788 0.000000 16 H 3.389236 3.862511 4.945198 4.286962 2.480343 17 H 3.856571 3.386041 4.283862 4.940093 4.283827 18 H 5.160316 3.822363 3.473066 5.773298 7.005022 19 H 5.465071 4.264305 4.348979 6.290581 6.920737 20 Br 4.630486 3.347529 3.073156 5.258637 6.424315 21 H 4.525644 3.398436 3.775828 5.487394 5.802093 16 17 18 19 20 16 H 0.000000 17 H 2.464533 0.000000 18 H 6.571089 4.671686 0.000000 19 H 5.932974 3.802415 1.741351 0.000000 20 Br 6.030160 4.257014 2.739897 3.563692 0.000000 21 H 4.589427 2.273729 2.837169 2.226772 2.468484 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4440923 0.5872992 0.5022794 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 744.6597776315 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.01D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= 0.003125 0.001219 -0.001466 Rot= 0.999999 0.000442 0.000164 0.001443 Ang= 0.17 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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82677686 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000468600 0.000238971 -0.000347888 2 6 -0.000844990 -0.000513679 0.000668538 3 6 0.000881508 0.000554991 -0.000707426 4 6 -0.000469808 -0.000240655 0.000304635 5 1 0.000008534 -0.000009469 0.000003823 6 1 -0.000013487 0.000004263 0.000000965 7 1 0.000008929 -0.000004415 0.000000188 8 6 -0.000008922 -0.000010642 -0.000008236 9 6 0.000012221 0.000001503 -0.000001225 10 6 -0.000010586 0.000002887 0.000001398 11 6 -0.000012747 -0.000004915 -0.000011797 12 6 0.000010708 -0.000001333 0.000016806 13 1 0.000005209 -0.000001633 0.000009267 14 1 0.000000132 -0.000001200 0.000002638 15 1 0.000006378 -0.000002740 -0.000001233 16 1 -0.000003430 0.000006914 0.000002582 17 1 0.000001372 -0.000002619 0.000004975 18 1 -0.000038501 -0.000038621 0.000035990 19 1 0.000000994 -0.000016158 0.000029277 20 35 -0.000020036 0.000025440 -0.000006788 21 1 0.000017919 0.000013108 0.000003510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000881508 RMS 0.000245224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000549235 RMS 0.000093559 Search for a local minimum. Step number 3 out of a maximum of 115 on scan point 61 out of 61 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= -1.05D-05 DEPred=-1.11D-05 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 3.84D-02 DXNew= 1.4749D+00 1.1513D-01 Trust test= 9.49D-01 RLast= 3.84D-02 DXMaxT set to 8.77D-01 ITU= 1 1 0 Eigenvalues --- 0.00261 0.00360 0.01039 0.01697 0.01894 Eigenvalues --- 0.02062 0.02181 0.02241 0.02327 0.02582 Eigenvalues --- 0.02732 0.02859 0.03564 0.04110 0.05200 Eigenvalues --- 0.05311 0.05499 0.07567 0.10052 0.11069 Eigenvalues --- 0.12143 0.12464 0.12683 0.13187 0.14421 Eigenvalues --- 0.14878 0.15706 0.15851 0.16378 0.17357 Eigenvalues --- 0.20161 0.21222 0.21742 0.22097 0.22939 Eigenvalues --- 0.25560 0.27720 0.30354 0.31503 0.33573 Eigenvalues --- 0.33877 0.34205 0.34619 0.34977 0.35385 Eigenvalues --- 0.35453 0.35571 0.35581 0.35667 0.35774 Eigenvalues --- 0.36640 0.42358 0.42509 0.44821 0.47232 Eigenvalues --- 0.485561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.10531510D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96116 0.03884 Iteration 1 RMS(Cart)= 0.00163929 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84205 -0.00001 0.00002 -0.00007 -0.00005 2.84200 R2 2.63779 0.00001 0.00000 0.00002 0.00002 2.63782 R3 2.64139 -0.00001 -0.00001 -0.00000 -0.00001 2.64138 R4 2.94069 -0.00003 0.00006 -0.00016 -0.00010 2.94059 R5 3.82911 0.00002 -0.00012 0.00049 0.00037 3.82947 R6 2.05111 -0.00001 -0.00000 -0.00006 -0.00006 2.05105 R7 2.89246 -0.00001 -0.00001 0.00005 0.00004 2.89250 R8 2.05900 -0.00005 -0.00004 -0.00013 -0.00017 2.05883 R9 2.06635 0.00003 -0.00001 0.00009 0.00009 2.06644 R10 2.06450 0.00001 0.00000 0.00004 0.00004 2.06454 R11 2.06275 0.00001 0.00001 -0.00000 0.00001 2.06276 R12 2.06044 0.00000 -0.00001 -0.00001 -0.00002 2.06042 R13 2.63084 -0.00001 -0.00001 -0.00002 -0.00003 2.63081 R14 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R15 2.62441 -0.00000 0.00001 -0.00001 -0.00000 2.62441 R16 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R17 2.63282 -0.00000 -0.00000 -0.00000 -0.00000 2.63281 R18 2.04736 0.00000 0.00000 0.00000 0.00000 2.04737 R19 2.62235 0.00002 0.00000 0.00002 0.00003 2.62237 R20 2.04772 -0.00000 -0.00000 -0.00000 -0.00000 2.04771 R21 2.04665 0.00000 0.00000 -0.00000 0.00000 2.04666 A1 2.06964 0.00000 0.00000 -0.00000 -0.00000 2.06963 A2 2.14490 -0.00000 -0.00001 0.00002 0.00001 2.14491 A3 2.06835 0.00000 0.00001 -0.00001 -0.00000 2.06834 A4 2.06009 -0.00011 -0.00004 -0.00007 -0.00012 2.05998 A5 1.91714 -0.00017 0.00006 -0.00019 -0.00013 1.91701 A6 1.88903 0.00024 -0.00014 0.00044 0.00030 1.88934 A7 1.91277 0.00004 0.00018 0.00001 0.00019 1.91297 A8 1.90412 0.00004 -0.00004 0.00010 0.00006 1.90418 A9 1.75589 -0.00003 -0.00001 -0.00032 -0.00034 1.75555 A10 2.03794 -0.00013 -0.00011 -0.00036 -0.00047 2.03747 A11 1.90586 0.00005 0.00001 0.00051 0.00051 1.90637 A12 1.86309 0.00005 0.00014 -0.00017 -0.00003 1.86306 A13 1.90096 0.00024 -0.00016 0.00069 0.00054 1.90149 A14 1.89967 -0.00019 0.00011 -0.00053 -0.00042 1.89925 A15 1.84684 -0.00003 0.00003 -0.00017 -0.00014 1.84671 A16 1.90566 0.00001 0.00002 0.00011 0.00013 1.90579 A17 1.95697 -0.00002 0.00002 -0.00030 -0.00028 1.95669 A18 1.95709 0.00001 -0.00004 0.00026 0.00022 1.95731 A19 1.88248 0.00000 -0.00001 -0.00002 -0.00003 1.88245 A20 1.87975 -0.00001 0.00002 -0.00010 -0.00008 1.87967 A21 1.87887 0.00001 -0.00000 0.00004 0.00004 1.87891 A22 2.11081 0.00000 -0.00001 0.00002 0.00001 2.11082 A23 2.08629 -0.00000 -0.00001 -0.00002 -0.00002 2.08627 A24 2.08609 0.00000 0.00001 -0.00000 0.00001 2.08610 A25 2.09434 0.00000 0.00000 -0.00000 0.00000 2.09434 A26 2.09021 -0.00001 0.00002 -0.00005 -0.00002 2.09018 A27 2.09859 0.00001 -0.00002 0.00005 0.00002 2.09862 A28 2.08656 -0.00000 0.00000 -0.00001 -0.00001 2.08655 A29 2.09883 0.00001 -0.00001 0.00005 0.00004 2.09887 A30 2.09775 -0.00000 0.00001 -0.00004 -0.00003 2.09772 A31 2.10022 0.00000 -0.00001 0.00002 0.00001 2.10023 A32 2.09429 -0.00000 -0.00000 -0.00000 -0.00001 2.09428 A33 2.08866 -0.00000 0.00001 -0.00001 -0.00000 2.08865 A34 2.10601 -0.00001 -0.00000 -0.00001 -0.00001 2.10599 A35 2.08754 -0.00000 -0.00002 0.00001 -0.00001 2.08753 A36 2.08933 0.00001 0.00002 0.00001 0.00003 2.08935 D1 1.88003 0.00013 0.00016 0.00217 0.00233 1.88236 D2 -2.19375 -0.00006 0.00044 0.00195 0.00239 -2.19136 D3 -0.29205 -0.00005 0.00038 0.00170 0.00208 -0.28997 D4 -1.23479 0.00014 0.00010 0.00207 0.00217 -1.23262 D5 0.97462 -0.00005 0.00038 0.00184 0.00222 0.97684 D6 2.87632 -0.00005 0.00032 0.00160 0.00191 2.87823 D7 -3.10093 -0.00000 -0.00006 -0.00021 -0.00027 -3.10120 D8 0.04277 0.00000 -0.00007 -0.00022 -0.00029 0.04248 D9 0.01507 -0.00001 -0.00001 -0.00011 -0.00011 0.01496 D10 -3.12441 -0.00000 -0.00002 -0.00012 -0.00013 -3.12454 D11 3.10404 -0.00000 0.00007 0.00017 0.00024 3.10428 D12 -0.06458 0.00000 0.00010 0.00029 0.00039 -0.06420 D13 -0.01080 0.00000 0.00001 0.00007 0.00008 -0.01072 D14 3.10377 0.00001 0.00004 0.00019 0.00022 3.10399 D15 -0.00000 -0.00055 -0.00000 0.00000 0.00000 -0.00000 D16 2.16530 -0.00028 -0.00029 0.00109 0.00081 2.16610 D17 -2.12884 -0.00026 -0.00018 0.00106 0.00088 -2.12796 D18 -2.21152 -0.00026 -0.00022 0.00032 0.00010 -2.21142 D19 -0.04622 0.00001 -0.00050 0.00141 0.00091 -0.04531 D20 1.94282 0.00003 -0.00040 0.00138 0.00098 1.94381 D21 2.16458 -0.00026 -0.00027 0.00064 0.00038 2.16496 D22 -1.95330 0.00001 -0.00056 0.00174 0.00118 -1.95212 D23 0.03574 0.00003 -0.00045 0.00170 0.00126 0.03700 D24 -3.06501 0.00012 0.00001 0.00156 0.00157 -3.06344 D25 -0.97984 0.00012 0.00002 0.00142 0.00144 -0.97840 D26 1.13634 0.00012 -0.00000 0.00145 0.00144 1.13778 D27 1.05038 -0.00006 0.00021 0.00056 0.00078 1.05116 D28 3.13555 -0.00006 0.00022 0.00042 0.00065 3.13620 D29 -1.03146 -0.00006 0.00020 0.00045 0.00065 -1.03081 D30 -0.95539 -0.00005 0.00020 0.00067 0.00088 -0.95451 D31 1.12978 -0.00006 0.00021 0.00053 0.00075 1.13053 D32 -3.03723 -0.00006 0.00019 0.00056 0.00075 -3.03648 D33 -0.00849 0.00000 -0.00001 0.00008 0.00008 -0.00841 D34 -3.14052 0.00000 -0.00000 0.00012 0.00011 -3.14041 D35 3.13100 0.00000 0.00000 0.00009 0.00009 3.13109 D36 -0.00104 0.00000 0.00001 0.00013 0.00013 -0.00091 D37 -0.00263 0.00000 0.00001 -0.00001 0.00000 -0.00263 D38 -3.13360 -0.00000 -0.00001 -0.00014 -0.00015 -3.13375 D39 3.12936 -0.00000 0.00001 -0.00005 -0.00004 3.12932 D40 -0.00161 -0.00000 -0.00001 -0.00018 -0.00019 -0.00180 D41 0.00685 -0.00000 -0.00001 -0.00003 -0.00004 0.00682 D42 -3.12802 -0.00000 -0.00002 -0.00015 -0.00017 -3.12819 D43 3.13783 0.00000 0.00001 0.00010 0.00011 3.13794 D44 0.00295 -0.00000 0.00000 -0.00002 -0.00002 0.00294 D45 -0.00004 -0.00000 -0.00001 0.00000 -0.00000 -0.00004 D46 -3.11457 -0.00000 -0.00003 -0.00012 -0.00015 -3.11472 D47 3.13486 0.00000 0.00001 0.00012 0.00013 3.13499 D48 0.02032 -0.00000 -0.00002 0.00000 -0.00002 0.02030 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.005360 0.001800 NO RMS Displacement 0.001640 0.001200 NO Predicted change in Energy=-2.034063D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214164 0.466319 -0.262700 2 6 0 0.610155 1.370539 0.871919 3 6 0 1.702487 0.868536 1.859964 4 6 0 2.288971 -0.519467 1.590963 5 1 0 2.979510 -0.779900 2.396511 6 1 0 1.517390 -1.290462 1.549182 7 1 0 2.844367 -0.556337 0.653422 8 6 0 -1.034119 -0.156614 -0.215750 9 6 0 -1.431112 -1.040383 -1.215485 10 6 0 -0.584744 -1.305374 -2.284196 11 6 0 0.658184 -0.679175 -2.348040 12 6 0 1.053469 0.197538 -1.347622 13 1 0 2.011254 0.697934 -1.419996 14 1 0 1.319101 -0.871131 -3.185021 15 1 0 -0.892397 -1.986838 -3.068259 16 1 0 -2.404870 -1.512412 -1.160452 17 1 0 -1.705207 0.052303 0.610401 18 1 0 2.514064 1.594472 1.896608 19 1 0 1.252479 0.874241 2.856574 20 35 0 1.130730 3.191349 0.150649 21 1 0 -0.284318 1.625888 1.431156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503924 0.000000 3 C 2.623469 1.556094 0.000000 4 C 2.951723 2.628226 1.530646 0.000000 5 H 4.033807 3.544377 2.153140 1.092509 0.000000 6 H 2.840351 2.891831 2.189091 1.091566 1.765342 7 H 2.966997 2.958428 2.188584 1.090325 1.762556 8 C 1.395872 2.493764 3.584485 3.799842 4.829245 9 C 2.425877 3.786367 4.787672 4.688979 5.706833 10 C 2.804210 4.306897 5.208779 4.888021 5.906695 11 C 2.420321 3.817299 4.603616 4.266230 5.282940 12 C 1.397760 2.549279 3.340669 3.267391 4.322447 13 H 2.150003 2.769178 3.298875 3.259611 4.205619 14 H 3.398473 4.688972 5.350262 4.886138 5.823983 15 H 3.887623 5.390237 6.258911 5.829462 6.805297 16 H 3.403038 4.640293 5.626918 5.530675 6.494621 17 H 2.148883 2.677133 3.720218 4.152334 5.082255 18 H 3.350356 2.173707 1.089487 2.147749 2.470665 19 H 3.312759 2.144235 1.093513 2.149072 2.435257 20 Br 2.904607 2.026469 2.940089 4.145622 4.922672 21 H 2.112400 1.085371 2.169067 3.354087 4.168009 6 7 8 9 10 6 H 0.000000 7 H 1.761305 0.000000 8 C 3.303149 3.994733 0.000000 9 C 4.049640 4.691144 1.392164 0.000000 10 C 4.371954 4.577058 2.408331 1.388777 0.000000 11 C 4.037356 3.715273 2.771934 2.403811 1.393223 12 C 3.289505 2.789233 2.400955 2.779038 2.412397 13 H 3.607442 2.562486 3.384488 3.861794 3.391061 14 H 4.756873 4.142363 3.855483 3.386944 2.150507 15 H 5.254786 5.464489 3.392140 2.149131 1.083419 16 H 4.772368 5.635486 2.147000 1.083533 2.149075 17 H 3.615170 4.590307 1.084680 2.145449 3.387834 18 H 3.071955 2.506111 4.485305 5.673799 5.957420 19 H 2.542713 3.071570 3.966152 5.239190 5.878234 20 Br 4.710841 4.151443 4.003707 5.131950 5.393685 21 H 3.430040 3.893025 2.540042 3.927957 4.741982 11 12 13 14 15 11 C 0.000000 12 C 1.387701 0.000000 13 H 2.142077 1.083045 0.000000 14 H 1.083603 2.142113 2.460966 0.000000 15 H 2.152440 3.393889 4.284386 2.479750 0.000000 16 H 3.389240 3.862521 4.945214 4.286966 2.480400 17 H 3.856559 3.386036 4.283857 4.940081 4.283841 18 H 5.160504 3.822276 3.472241 5.773222 7.005688 19 H 5.463908 4.262956 4.346938 6.289009 6.920254 20 Br 4.631166 3.348684 3.075608 5.259840 6.424020 21 H 4.525919 3.398744 3.776217 5.487727 5.802265 16 17 18 19 20 16 H 0.000000 17 H 2.464504 0.000000 18 H 6.572234 4.672779 0.000000 19 H 5.933701 3.803784 1.741225 0.000000 20 Br 6.028666 4.255293 2.740803 3.564525 0.000000 21 H 4.589346 2.273484 2.837001 2.226777 2.468345 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4439575 0.5873282 0.5023349 Standard basis: 6-311+G(2d,p) (5D, 7F) 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 744.6590766844 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 2.01D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272916/Gau-302016.chk" B after Tr= -0.000678 -0.000423 0.000351 Rot= 1.000000 -0.000053 -0.000055 -0.000237 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82677702 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000416454 0.000259391 -0.000331812 2 6 -0.000795745 -0.000469190 0.000648579 3 6 0.000787047 0.000454580 -0.000659520 4 6 -0.000418900 -0.000241498 0.000349171 5 1 0.000001808 0.000002179 -0.000001739 6 1 0.000003293 0.000000616 0.000000985 7 1 0.000004773 0.000000145 0.000000085 8 6 -0.000000827 0.000001488 -0.000004742 9 6 0.000002209 -0.000004708 -0.000007978 10 6 -0.000007619 -0.000000212 0.000004917 11 6 0.000002817 0.000003061 0.000001493 12 6 0.000004429 0.000003147 0.000000148 13 1 -0.000001529 0.000004292 -0.000002211 14 1 -0.000000228 0.000001847 0.000000023 15 1 0.000001706 0.000001090 -0.000001617 16 1 -0.000000254 0.000001046 0.000002499 17 1 0.000001223 -0.000000365 0.000000670 18 1 0.000006987 -0.000007686 -0.000002062 19 1 -0.000002617 0.000002206 0.000006209 20 35 -0.000001719 -0.000002734 -0.000003454 21 1 -0.000003309 -0.000008695 0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000795745 RMS 0.000226856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000534024 RMS 0.000088313 Search for a local minimum. Step number 4 out of a maximum of 115 on scan point 61 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.65D-07 DEPred=-2.03D-07 R= 8.10D-01 Trust test= 8.10D-01 RLast= 6.88D-03 DXMaxT set to 8.77D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00264 0.00372 0.01101 0.01696 0.01893 Eigenvalues --- 0.02063 0.02182 0.02244 0.02337 0.02583 Eigenvalues --- 0.02733 0.02859 0.03549 0.04113 0.05207 Eigenvalues --- 0.05310 0.05475 0.07524 0.10054 0.11078 Eigenvalues --- 0.12103 0.12485 0.12658 0.13190 0.14424 Eigenvalues --- 0.14856 0.15699 0.15858 0.16361 0.17187 Eigenvalues --- 0.20240 0.21222 0.21741 0.22104 0.22904 Eigenvalues --- 0.26123 0.28036 0.30861 0.31640 0.33724 Eigenvalues --- 0.33916 0.34187 0.34597 0.35029 0.35373 Eigenvalues --- 0.35446 0.35571 0.35581 0.35665 0.35809 Eigenvalues --- 0.37476 0.42362 0.42513 0.44821 0.47231 Eigenvalues --- 0.485391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.32203457D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84180 0.15173 0.00647 Iteration 1 RMS(Cart)= 0.00028346 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84200 -0.00002 0.00001 -0.00004 -0.00003 2.84198 R2 2.63782 -0.00000 -0.00000 -0.00001 -0.00001 2.63781 R3 2.64138 -0.00000 0.00000 0.00001 0.00001 2.64139 R4 2.94059 0.00000 0.00003 -0.00003 -0.00001 2.94058 R5 3.82947 -0.00000 -0.00008 0.00000 -0.00008 3.82940 R6 2.05105 0.00000 0.00001 0.00000 0.00001 2.05106 R7 2.89250 -0.00000 -0.00001 -0.00001 -0.00002 2.89249 R8 2.05883 0.00000 0.00002 -0.00002 0.00000 2.05884 R9 2.06644 0.00001 -0.00001 0.00003 0.00002 2.06646 R10 2.06454 -0.00000 -0.00001 0.00000 -0.00000 2.06454 R11 2.06276 -0.00000 0.00000 -0.00000 -0.00000 2.06276 R12 2.06042 0.00000 0.00000 0.00001 0.00001 2.06043 R13 2.63081 0.00000 0.00000 0.00001 0.00001 2.63082 R14 2.04975 -0.00000 -0.00000 0.00000 0.00000 2.04975 R15 2.62441 -0.00000 0.00000 -0.00001 -0.00001 2.62440 R16 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R17 2.63281 0.00000 0.00000 0.00001 0.00001 2.63282 R18 2.04737 0.00000 -0.00000 0.00000 0.00000 2.04737 R19 2.62237 -0.00000 -0.00000 -0.00000 -0.00001 2.62237 R20 2.04771 -0.00000 0.00000 -0.00000 -0.00000 2.04771 R21 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 A1 2.06963 0.00001 0.00000 0.00006 0.00006 2.06969 A2 2.14491 -0.00001 -0.00000 -0.00006 -0.00006 2.14485 A3 2.06834 0.00000 0.00000 0.00000 0.00000 2.06834 A4 2.05998 0.00002 0.00001 0.00001 0.00002 2.06000 A5 1.91701 -0.00021 0.00003 -0.00003 0.00000 1.91701 A6 1.88934 0.00019 -0.00007 -0.00001 -0.00008 1.88925 A7 1.91297 -0.00002 0.00000 0.00005 0.00005 1.91302 A8 1.90418 0.00001 -0.00002 -0.00003 -0.00005 1.90413 A9 1.75555 0.00000 0.00005 0.00000 0.00005 1.75561 A10 2.03747 0.00004 0.00006 0.00004 0.00009 2.03756 A11 1.90637 -0.00001 -0.00008 0.00007 -0.00001 1.90636 A12 1.86306 -0.00001 0.00003 -0.00001 0.00001 1.86308 A13 1.90149 0.00018 -0.00011 -0.00005 -0.00016 1.90134 A14 1.89925 -0.00021 0.00008 -0.00003 0.00005 1.89931 A15 1.84671 0.00001 0.00003 -0.00002 0.00001 1.84671 A16 1.90579 -0.00000 -0.00002 -0.00002 -0.00004 1.90575 A17 1.95669 0.00000 0.00005 0.00001 0.00006 1.95674 A18 1.95731 0.00000 -0.00004 0.00002 -0.00002 1.95728 A19 1.88245 0.00000 0.00000 0.00000 0.00001 1.88245 A20 1.87967 -0.00000 0.00002 -0.00004 -0.00002 1.87965 A21 1.87891 0.00000 -0.00001 0.00003 0.00002 1.87893 A22 2.11082 0.00000 -0.00000 0.00000 0.00000 2.11082 A23 2.08627 -0.00000 0.00000 -0.00001 -0.00001 2.08626 A24 2.08610 0.00000 0.00000 0.00000 0.00000 2.08610 A25 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A26 2.09018 -0.00000 0.00001 -0.00002 -0.00002 2.09017 A27 2.09862 0.00000 -0.00001 0.00003 0.00002 2.09863 A28 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A29 2.09887 0.00000 -0.00001 0.00002 0.00001 2.09888 A30 2.09772 -0.00000 0.00001 -0.00002 -0.00001 2.09771 A31 2.10023 0.00000 -0.00000 0.00000 0.00000 2.10023 A32 2.09428 0.00000 0.00000 -0.00000 -0.00000 2.09428 A33 2.08865 -0.00000 0.00000 -0.00000 0.00000 2.08865 A34 2.10599 -0.00000 0.00000 -0.00001 -0.00000 2.10599 A35 2.08753 0.00000 -0.00000 -0.00001 -0.00001 2.08752 A36 2.08935 0.00000 -0.00000 0.00001 0.00001 2.08936 D1 1.88236 0.00013 -0.00034 -0.00005 -0.00039 1.88197 D2 -2.19136 -0.00007 -0.00030 0.00001 -0.00029 -2.19165 D3 -0.28997 -0.00007 -0.00027 -0.00000 -0.00027 -0.29024 D4 -1.23262 0.00013 -0.00033 -0.00008 -0.00041 -1.23303 D5 0.97684 -0.00007 -0.00029 -0.00002 -0.00031 0.97654 D6 2.87823 -0.00007 -0.00025 -0.00003 -0.00028 2.87795 D7 -3.10120 -0.00000 0.00003 -0.00002 0.00002 -3.10119 D8 0.04248 -0.00000 0.00003 -0.00004 -0.00001 0.04247 D9 0.01496 0.00000 0.00002 0.00001 0.00003 0.01499 D10 -3.12454 0.00000 0.00002 -0.00001 0.00001 -3.12453 D11 3.10428 0.00000 -0.00003 0.00002 -0.00001 3.10427 D12 -0.06420 -0.00000 -0.00005 -0.00003 -0.00007 -0.06427 D13 -0.01072 -0.00000 -0.00001 -0.00001 -0.00002 -0.01074 D14 3.10399 -0.00000 -0.00003 -0.00006 -0.00009 3.10390 D15 -0.00000 -0.00053 -0.00000 0.00000 0.00000 -0.00000 D16 2.16610 -0.00027 -0.00018 0.00002 -0.00015 2.16595 D17 -2.12796 -0.00028 -0.00017 0.00003 -0.00014 -2.12811 D18 -2.21142 -0.00025 -0.00005 -0.00002 -0.00007 -2.21149 D19 -0.04531 0.00001 -0.00023 0.00000 -0.00023 -0.04554 D20 1.94381 0.00001 -0.00022 0.00001 -0.00022 1.94359 D21 2.16496 -0.00025 -0.00010 -0.00004 -0.00014 2.16482 D22 -1.95212 0.00001 -0.00028 -0.00001 -0.00029 -1.95241 D23 0.03700 0.00001 -0.00027 -0.00001 -0.00028 0.03672 D24 -3.06344 0.00010 -0.00025 0.00005 -0.00020 -3.06364 D25 -0.97840 0.00010 -0.00022 0.00004 -0.00018 -0.97858 D26 1.13778 0.00011 -0.00023 0.00009 -0.00013 1.13765 D27 1.05116 -0.00006 -0.00009 -0.00004 -0.00013 1.05103 D28 3.13620 -0.00006 -0.00007 -0.00004 -0.00011 3.13609 D29 -1.03081 -0.00005 -0.00007 0.00001 -0.00006 -1.03087 D30 -0.95451 -0.00005 -0.00010 0.00003 -0.00008 -0.95459 D31 1.13053 -0.00005 -0.00008 0.00002 -0.00006 1.13047 D32 -3.03648 -0.00005 -0.00009 0.00008 -0.00001 -3.03648 D33 -0.00841 -0.00000 -0.00001 -0.00001 -0.00002 -0.00843 D34 -3.14041 -0.00000 -0.00002 0.00000 -0.00002 -3.14043 D35 3.13109 0.00000 -0.00001 0.00002 0.00000 3.13109 D36 -0.00091 0.00000 -0.00002 0.00002 0.00000 -0.00090 D37 -0.00263 -0.00000 0.00000 -0.00001 -0.00000 -0.00263 D38 -3.13375 0.00000 0.00002 -0.00001 0.00002 -3.13374 D39 3.12932 -0.00000 0.00001 -0.00001 -0.00000 3.12931 D40 -0.00180 0.00000 0.00003 -0.00001 0.00001 -0.00179 D41 0.00682 0.00000 0.00000 0.00001 0.00001 0.00683 D42 -3.12819 0.00000 0.00002 0.00001 0.00003 -3.12815 D43 3.13794 -0.00000 -0.00002 0.00001 -0.00001 3.13794 D44 0.00294 0.00000 0.00000 0.00001 0.00002 0.00296 D45 -0.00004 0.00000 -0.00000 0.00000 0.00000 -0.00004 D46 -3.11472 0.00000 0.00002 0.00005 0.00007 -3.11466 D47 3.13499 -0.00000 -0.00002 -0.00000 -0.00002 3.13496 D48 0.02030 0.00000 -0.00000 0.00004 0.00004 0.02035 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000909 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in Energy=-9.567047D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5039 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3959 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3978 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5561 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0265 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0854 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5306 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0895 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0935 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0925 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0916 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0903 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3922 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0847 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3888 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3932 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3877 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.083 -DE/DX = 0.0 ! ! A1 A(2,1,8) 118.5812 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.8946 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.5072 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.028 -DE/DX = 0.0 ! ! A5 A(1,2,20) 109.8366 -DE/DX = -0.0002 ! ! A6 A(1,2,21) 108.2509 -DE/DX = 0.0002 ! ! A7 A(3,2,20) 109.6049 -DE/DX = 0.0 ! ! A8 A(3,2,21) 109.1016 -DE/DX = 0.0 ! ! A9 A(20,2,21) 100.5858 -DE/DX = 0.0 ! ! A10 A(2,3,4) 116.7385 -DE/DX = 0.0 ! ! A11 A(2,3,18) 109.2269 -DE/DX = 0.0 ! ! A12 A(2,3,19) 106.7456 -DE/DX = 0.0 ! ! A13 A(4,3,18) 108.9476 -DE/DX = 0.0002 ! ! A14 A(4,3,19) 108.8191 -DE/DX = -0.0002 ! ! A15 A(18,3,19) 105.8084 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.1939 -DE/DX = 0.0 ! ! A17 A(3,4,6) 112.1099 -DE/DX = 0.0 ! ! A18 A(3,4,7) 112.1454 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.8563 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.6974 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.6538 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.941 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.5343 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.5246 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.9971 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7588 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.2419 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.5507 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2561 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1905 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.3342 -DE/DX = 0.0 ! ! A32 A(10,11,14) 119.9937 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.6711 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6645 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.6065 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.7111 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 107.8514 -DE/DX = 0.0001 ! ! D2 D(8,1,2,20) -125.5556 -DE/DX = -0.0001 ! ! D3 D(8,1,2,21) -16.6141 -DE/DX = -0.0001 ! ! D4 D(12,1,2,3) -70.6239 -DE/DX = 0.0001 ! ! D5 D(12,1,2,20) 55.9691 -DE/DX = -0.0001 ! ! D6 D(12,1,2,21) 164.9106 -DE/DX = -0.0001 ! ! D7 D(2,1,8,9) -177.6859 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 2.4339 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.8572 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.023 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 177.8621 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -3.6781 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.6142 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 177.8455 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -0.0001 -DE/DX = -0.0005 ! ! D16 D(1,2,3,18) 124.1085 -DE/DX = -0.0003 ! ! D17 D(1,2,3,19) -121.9234 -DE/DX = -0.0003 ! ! D18 D(20,2,3,4) -126.7048 -DE/DX = -0.0002 ! ! D19 D(20,2,3,18) -2.5962 -DE/DX = 0.0 ! ! D20 D(20,2,3,19) 111.372 -DE/DX = 0.0 ! ! D21 D(21,2,3,4) 124.043 -DE/DX = -0.0003 ! ! D22 D(21,2,3,18) -111.8483 -DE/DX = 0.0 ! ! D23 D(21,2,3,19) 2.1198 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -175.5222 -DE/DX = 0.0001 ! ! D25 D(2,3,4,6) -56.0582 -DE/DX = 0.0001 ! ! D26 D(2,3,4,7) 65.19 -DE/DX = 0.0001 ! ! D27 D(18,3,4,5) 60.2268 -DE/DX = -0.0001 ! ! D28 D(18,3,4,6) 179.6908 -DE/DX = -0.0001 ! ! D29 D(18,3,4,7) -59.061 -DE/DX = -0.0001 ! ! D30 D(19,3,4,5) -54.6895 -DE/DX = 0.0 ! ! D31 D(19,3,4,6) 64.7745 -DE/DX = 0.0 ! ! D32 D(19,3,4,7) -173.9773 -DE/DX = 0.0 ! ! D33 D(1,8,9,10) -0.4819 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) -179.9321 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.3983 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.0519 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.1508 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.5507 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.2967 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) -0.1032 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.3907 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.2319 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.791 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.1684 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) -0.0024 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.4605 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.6215 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 1.1633 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -2923.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.826778 -0.826829 -0.827283 -0.828072 -0.829103 R1 1.503869 1.504197 1.504353 1.504576 1.504688 R2 1.395854 1.396097 1.396464 1.396731 1.396924 R3 1.397792 1.397678 1.397455 1.397335 1.397235 R4 1.556064 1.555226 1.552925 1.549210 1.545535 R5 2.026504 2.029162 2.031638 2.033700 2.034605 R6 1.085373 1.085148 1.085063 1.085135 1.085297 R7 1.530656 1.529885 1.529031 1.528446 1.527555 R8 1.089492 1.089196 1.089123 1.089262 1.089560 R9 1.093523 1.094393 1.095281 1.096266 1.097105 R10 1.092507 1.092479 1.092450 1.092353 1.092292 R11 1.091557 1.091187 1.090854 1.090550 1.090336 R12 1.090321 1.090729 1.091154 1.091558 1.091921 R13 1.392209 1.392183 1.392057 1.391958 1.391862 R14 1.084677 1.084712 1.084729 1.084753 1.084768 R15 1.388738 1.388697 1.388749 1.388778 1.388801 R16 1.083532 1.083530 1.083533 1.083532 1.083534 R17 1.393255 1.393210 1.393065 1.392959 1.392861 R18 1.083419 1.083417 1.083415 1.083417 1.083420 R19 1.387671 1.387704 1.387856 1.387955 1.388096 R20 1.083605 1.083604 1.083600 1.083593 1.083586 R21 1.083046 1.082774 1.082514 1.082287 1.082098 A1 118.582503 118.427479 118.270620 118.125458 118.025072 A2 122.894352 123.066294 123.237600 123.395482 123.504482 A3 118.506441 118.486539 118.468625 118.452594 118.441475 A4 118.039952 117.947342 117.847484 117.750176 117.652386 A5 109.831763 109.513804 109.291474 109.177688 109.191772 A6 108.245134 108.641661 109.026737 109.366159 109.605168 A7 109.604969 109.516455 109.344540 109.123703 108.909901 A8 109.095517 109.214697 109.319763 109.371096 109.352388 A9 100.589045 100.599011 100.628214 100.695066 100.801885 A10 116.749261 117.057359 117.306605 117.494865 117.627580 A11 109.224179 109.248144 109.205755 109.148435 108.978921 A12 106.745215 106.367363 105.996383 105.700766 105.457289 A13 108.940628 109.467206 109.949106 110.337757 110.638106 A14 108.818509 108.297180 107.918095 107.644557 107.553126 A15 105.807624 105.786020 105.786828 105.782631 105.821499 A16 109.191703 109.185664 109.207724 109.240593 109.307005 A17 112.109874 111.996985 111.900198 111.840985 111.784848 A18 112.144262 112.252979 112.312722 112.276764 112.221850 A19 107.859303 107.916197 107.952399 107.983074 107.980241 A20 107.693519 107.586520 107.495407 107.438715 107.397617 A21 107.658132 107.717060 107.786206 107.876850 107.967067 A22 120.941943 120.971873 120.998723 121.019659 121.037894 A23 119.533825 119.525510 119.512566 119.507345 119.500093 A24 119.524121 119.502490 119.488529 119.472839 119.461844 A25 119.996233 119.980909 119.967249 119.957688 119.949610 A26 119.755519 119.758429 119.766174 119.769455 119.771976 A27 120.245944 120.258199 120.264086 120.270109 120.275559 A28 119.550673 119.535575 119.521662 119.511739 119.504025 A29 120.260386 120.269884 120.273903 120.277885 120.281009 A30 120.186227 120.191608 120.201400 120.207324 120.211990 A31 120.335475 120.370956 120.404786 120.429034 120.449038 A32 119.990678 119.985860 119.986762 119.986605 119.986700 A33 119.672734 119.641966 119.607102 119.582990 119.562864 A34 120.663937 120.648970 120.634037 120.624513 120.613353 A35 119.607733 119.635073 119.662161 119.682126 119.702766 A36 119.710322 119.696978 119.684453 119.674339 119.665530 D1 107.883849 106.710123 105.574972 104.584542 103.872891 D2 -125.517478 -127.186607 -128.845013 -130.321158 -131.392486 D3 -16.577346 -18.190719 -19.733532 -21.020862 -21.842191 D4 -70.605774 -71.649582 -72.645623 -73.512479 -74.135681 D5 55.992899 54.453689 52.934392 51.581821 50.598943 D6 164.933030 163.449577 162.045872 160.882117 160.149238 D7 -177.702975 -177.593651 -177.488847 -177.380755 -177.309748 D8 2.418846 2.536937 2.667438 2.763998 2.840644 D9 0.853849 0.842383 0.818152 0.812226 0.801822 D10 -179.024330 -179.027030 -179.025563 -179.043021 -179.047786 D11 177.876123 177.756687 177.629107 177.527873 177.450755 D12 -3.671941 -3.832751 -3.975917 -4.063729 -4.112650 D13 -0.614591 -0.602101 -0.588163 -0.563289 -0.550027 D14 177.837345 177.808462 177.806812 177.845109 177.886568 D15 -0.000125 6.000121 12.000210 18.000215 24.000173 D16 124.104890 131.081541 137.905794 144.546426 150.920169 D17 -121.929463 -115.160301 -108.543424 -102.082528 -95.861574 D18 -126.708037 -120.101862 -113.553790 -107.120752 -100.874475 D19 -2.603022 4.979558 12.351794 19.425459 26.045521 D20 111.362624 118.737716 125.902576 132.796505 139.263779 D21 124.039041 130.617792 137.164472 143.603195 149.839327 D22 -111.855944 -104.300788 -96.929944 -89.850594 -83.240677 D23 2.109702 9.457370 16.620838 23.520452 29.977581 D24 -175.509624 -175.522815 -175.768573 -176.282487 -176.955090 D25 -56.043388 -56.060493 -56.307277 -56.798461 -57.466184 D26 65.209604 65.265856 65.081826 64.639515 64.008724 D27 60.240901 59.505571 58.693455 57.753355 56.932114 D28 179.707138 178.967893 178.154751 177.237382 176.421019 D29 -59.039871 -59.705758 -60.456146 -61.324643 -62.104073 D30 -54.670387 -55.378717 -56.238410 -57.225857 -58.199693 D31 64.795849 64.083604 63.222886 62.258170 61.289213 D32 -173.951159 -174.590046 -175.388011 -176.303854 -177.235880 D33 -0.480198 -0.473724 -0.453110 -0.474770 -0.479640 D34 -179.929434 -179.904404 -179.880566 -179.873553 -179.866750 D35 179.397993 179.395719 179.390642 179.380526 179.370025 D36 -0.051243 -0.034962 -0.036814 -0.018257 -0.017085 D37 -0.147167 -0.149201 -0.155193 -0.124801 -0.107321 D38 -179.549067 -179.527458 -179.522699 -179.490660 -179.481107 D39 179.299341 179.278604 179.269382 179.270938 179.276669 D40 -0.102559 -0.099653 -0.098124 -0.094920 -0.097117 D41 0.383390 0.386305 0.381999 0.370261 0.355466 D42 -179.231641 -179.210824 -179.193713 -179.201966 -179.212379 D43 179.785742 179.765056 179.749972 179.736575 179.729691 D44 0.170710 0.167928 0.174260 0.164348 0.161847 D45 0.003337 -0.004784 -0.004408 -0.020493 -0.021127 D46 -178.447019 -178.414367 -178.399027 -178.429014 -178.458301 D47 179.619591 179.593728 179.572911 179.553456 179.548542 D48 1.169235 1.184144 1.178292 1.144935 1.111369 6 7 8 9 10 Eigenvalues -- -0.830261 -0.831430 -0.832493 -0.833346 -0.833911 R1 1.504932 1.505045 1.505239 1.505426 1.505618 R2 1.397074 1.397203 1.397078 1.397181 1.397111 R3 1.397155 1.397081 1.397199 1.397026 1.397039 R4 1.541405 1.537980 1.535313 1.533380 1.532355 R5 2.034640 2.033628 2.031389 2.028472 2.025162 R6 1.085545 1.085824 1.086128 1.086407 1.086657 R7 1.527230 1.526703 1.526548 1.526501 1.526574 R8 1.089979 1.090489 1.091041 1.091610 1.092168 R9 1.097755 1.098180 1.098273 1.098176 1.097871 R10 1.092190 1.092124 1.092062 1.092020 1.091993 R11 1.090179 1.090149 1.090214 1.090386 1.090630 R12 1.092136 1.092295 1.092269 1.092136 1.091846 R13 1.391750 1.391591 1.391632 1.391397 1.391321 R14 1.084794 1.084813 1.084821 1.084828 1.084833 R15 1.388887 1.389016 1.388987 1.389233 1.389345 R16 1.083531 1.083532 1.083532 1.083536 1.083541 R17 1.392730 1.392563 1.392569 1.392314 1.392211 R18 1.083419 1.083418 1.083421 1.083423 1.083422 R19 1.388232 1.388432 1.388464 1.388774 1.388929 R20 1.083590 1.083591 1.083595 1.083594 1.083598 R21 1.081986 1.081931 1.081920 1.081977 1.082063 A1 117.938134 117.892190 117.893095 117.910690 117.963658 A2 123.594761 123.640243 123.628942 123.594933 123.523772 A3 118.436375 118.435738 118.444154 118.458035 118.472911 A4 117.512339 117.361642 117.124716 116.852012 116.555182 A5 109.337100 109.584768 109.944221 110.364282 110.802094 A6 109.730737 109.747224 109.657988 109.479778 109.226428 A7 108.753125 108.674180 108.726430 108.919088 109.253033 A8 109.296778 109.179298 109.028207 108.846241 108.627189 A9 100.921847 101.046351 101.164612 101.230007 101.261467 A10 117.652582 117.632753 117.532985 117.451303 117.410300 A11 108.810573 108.583769 108.359351 108.145235 107.939194 A12 105.333294 105.288494 105.329663 105.408482 105.500489 A13 110.780660 110.798216 110.681777 110.469285 110.161086 A14 107.600441 107.800165 108.113346 108.471333 108.856838 A15 105.898261 105.993787 106.124438 106.239511 106.357586 A16 109.373186 109.461598 109.555621 109.638510 109.697078 A17 111.757902 111.763370 111.765596 111.788074 111.820499 A18 112.082824 111.917712 111.733139 111.562102 111.413354 A19 107.977928 107.934594 107.882262 107.805423 107.722765 A20 107.397917 107.424903 107.482045 107.569573 107.668848 A21 108.074036 108.165510 108.254561 108.314294 108.359723 A22 121.044043 121.044768 121.035598 121.018355 120.998233 A23 119.501272 119.499086 119.512459 119.514389 119.525698 A24 119.454489 119.455941 119.451756 119.467067 119.475911 A25 119.948195 119.950130 119.956044 119.967857 119.981551 A26 119.771828 119.772423 119.763504 119.767415 119.760956 A27 120.277143 120.274617 120.277663 120.261826 120.254637 A28 119.500652 119.500872 119.505058 119.509038 119.514327 A29 120.281983 120.278215 120.282218 120.267259 120.262425 A30 120.214294 120.217752 120.209440 120.220509 120.219958 A31 120.456957 120.457597 120.450215 120.437360 120.420916 A32 119.989041 119.994624 119.986386 120.000453 120.002897 A33 119.552585 119.546321 119.562000 119.560651 119.574636 A34 120.609174 120.606131 120.603923 120.604170 120.606421 A35 119.714115 119.724578 119.714064 119.716031 119.708559 A36 119.659047 119.651771 119.664296 119.661039 119.665026 D1 103.224025 102.732218 102.189494 101.597689 101.154695 D2 -132.239558 -132.741999 -133.086436 -133.262810 -133.098358 D3 -22.412487 -22.633700 -22.699651 -22.675091 -22.382215 D4 -74.724723 -75.180025 -75.659013 -76.172115 -76.516128 D5 49.811694 49.345757 49.065057 48.967386 49.230819 D6 159.638765 159.454056 159.451842 159.555105 159.946962 D7 -177.255774 -177.208136 -177.131091 -177.036084 -176.908253 D8 2.906247 2.957480 3.027186 3.123039 3.237048 D9 0.801195 0.815311 0.831588 0.850961 0.882889 D10 -179.036784 -179.019072 -179.010135 -178.989916 -178.971810 D11 177.382343 177.324320 177.235024 177.129921 176.991808 D12 -4.151645 -4.203484 -4.301168 -4.450922 -4.640088 D13 -0.556820 -0.577288 -0.602368 -0.628431 -0.667873 D14 177.909193 177.894908 177.861440 177.790726 177.700230 D15 30.000199 36.000158 42.000130 48.000134 54.000099 D16 156.986170 162.788283 168.345248 173.799504 179.168124 D17 -89.843428 -84.054081 -78.426968 -72.898158 -67.442240 D18 -94.827552 -88.980861 -83.333561 -77.862486 -72.520265 D19 32.158419 37.807263 43.011557 47.936885 52.647760 D20 145.328821 150.964900 156.239341 161.239222 166.037396 D21 155.850392 161.647386 167.204462 172.594054 177.845218 D22 -77.163638 -71.564490 -66.450420 -61.606575 -56.986757 D23 36.006764 41.593147 46.777364 51.695762 56.402879 D24 -177.787650 -178.727279 -179.825861 179.423875 178.828870 D25 -58.275072 -59.207133 -60.307676 -61.084980 -61.724017 D26 63.219286 62.291387 61.175795 60.369830 59.706637 D27 56.184510 55.565619 54.971851 54.777858 54.772615 D28 175.697088 175.085765 174.490036 174.269003 174.219728 D29 -62.808553 -63.415715 -64.026493 -64.276188 -64.349618 D30 -59.140983 -59.997755 -60.865506 -61.287876 -61.486175 D31 60.371595 59.522390 58.652679 58.203269 57.960938 D32 -178.134046 -178.979090 -179.863850 179.658078 179.391592 D33 -0.472657 -0.473309 -0.466287 -0.476738 -0.477303 D34 -179.862009 -179.863141 -179.860475 -179.858695 -179.864186 D35 179.365396 179.361145 179.375531 179.364214 179.377468 D36 -0.023955 -0.028687 -0.018657 -0.017743 -0.009416 D37 -0.113169 -0.119847 -0.141571 -0.133790 -0.157580 D38 -179.477033 -179.474510 -179.483804 -179.485113 -179.499297 D39 179.273062 179.266887 179.249468 179.245079 179.226245 D40 -0.090802 -0.087776 -0.092765 -0.106244 -0.115472 D41 0.353908 0.354203 0.367220 0.352737 0.369131 D42 -179.211029 -179.204557 -179.200741 -179.194505 -179.175799 D43 179.718210 179.709263 179.709940 179.704368 179.711133 D44 0.153274 0.150503 0.141980 0.157126 0.166202 D45 -0.013105 0.000450 0.011075 0.034964 0.050532 D46 -178.479958 -178.472853 -178.453494 -178.385058 -178.318278 D47 179.553723 179.561180 179.580863 179.584190 179.597406 D48 1.086870 1.087877 1.116294 1.164168 1.228595 11 12 13 14 15 Eigenvalues -- -0.834135 -0.834001 -0.833528 -0.832763 -0.831796 R1 1.505748 1.505920 1.505834 1.505591 1.505049 R2 1.397013 1.396855 1.396672 1.396397 1.396103 R3 1.397062 1.397096 1.397284 1.397523 1.397836 R4 1.532265 1.532897 1.534525 1.536801 1.539521 R5 2.021832 2.018677 2.016538 2.015284 2.015661 R6 1.086863 1.087009 1.087016 1.086940 1.086702 R7 1.526767 1.527016 1.527288 1.527650 1.528116 R8 1.092684 1.093155 1.093486 1.093713 1.093811 R9 1.097407 1.096853 1.096259 1.095617 1.095007 R10 1.091993 1.092011 1.092071 1.092148 1.092238 R11 1.090935 1.091272 1.091533 1.091754 1.091813 R12 1.091422 1.090918 1.090424 1.089917 1.089540 R13 1.391261 1.391273 1.391287 1.391433 1.391609 R14 1.084827 1.084811 1.084794 1.084749 1.084683 R15 1.389461 1.389523 1.389546 1.389461 1.389328 R16 1.083547 1.083553 1.083557 1.083559 1.083559 R17 1.392121 1.392100 1.392147 1.392303 1.392530 R18 1.083423 1.083416 1.083417 1.083417 1.083415 R19 1.389057 1.389115 1.389064 1.388912 1.388670 R20 1.083602 1.083615 1.083614 1.083620 1.083624 R21 1.082158 1.082264 1.082370 1.082473 1.082546 A1 118.045738 118.134641 118.265343 118.412757 118.596754 A2 123.419753 123.309669 123.165840 123.004184 122.814218 A3 118.490830 118.508684 118.517331 118.529294 118.536018 A4 116.260588 116.015657 115.807912 115.679222 115.640615 A5 111.211025 111.532002 111.707677 111.727257 111.525449 A6 108.926947 108.583751 108.277814 107.996439 107.804771 A7 109.710969 110.245130 110.840003 111.428337 111.972755 A8 108.385091 108.152642 107.957264 107.831492 107.821436 A9 101.244162 101.199341 101.110142 100.997582 100.854542 A10 117.447832 117.567903 117.791894 118.066343 118.408776 A11 107.746048 107.576025 107.429442 107.300926 107.192319 A12 105.588478 105.672292 105.747496 105.838235 105.935055 A13 109.786749 109.377654 108.927127 108.504843 108.111525 A14 109.225016 109.547939 109.806891 109.979071 110.052274 A15 106.460128 106.526086 106.564148 106.564218 106.527440 A16 109.724749 109.730368 109.678467 109.617520 109.527697 A17 111.868295 111.921233 112.037864 112.140950 112.286466 A18 111.304481 111.241711 111.182773 111.167317 111.166198 A19 107.632062 107.549580 107.479216 107.429520 107.407899 A20 107.778711 107.878357 107.988961 108.078806 108.147865 A21 108.376913 108.365285 108.319755 108.252409 108.148397 A22 120.972848 120.948379 120.931027 120.912981 120.903351 A23 119.536964 119.554592 119.550420 119.555807 119.546693 A24 119.490068 119.496946 119.518502 119.531190 119.549951 A25 119.997628 120.013002 120.026347 120.036560 120.040849 A26 119.757428 119.742090 119.746476 119.738354 119.741633 A27 120.242165 120.242211 120.224703 120.222916 120.215776 A28 119.521522 119.526410 119.532152 119.539917 119.547711 A29 120.252469 120.257533 120.241845 120.244275 120.242021 A30 120.222650 120.212653 120.222686 120.212651 120.207489 A31 120.399479 120.380012 120.360167 120.340619 120.325464 A32 120.007292 120.005885 120.010342 120.007420 120.005897 A33 119.591667 119.612476 119.627864 119.650348 119.667102 A34 120.611595 120.617100 120.626251 120.633839 120.640125 A35 119.693630 119.684960 119.674291 119.678884 119.703136 A36 119.673403 119.675802 119.676278 119.664440 119.635090 D1 100.917850 101.035241 101.819483 103.356722 106.371898 D2 -132.576753 -131.627025 -130.020696 -127.741821 -124.173026 D3 -21.832697 -20.959900 -19.538673 -17.537221 -14.339365 D4 -76.638492 -76.430526 -75.528932 -73.934418 -70.938954 D5 49.866906 50.907208 52.630890 54.967040 58.516122 D6 160.610962 161.574333 163.112913 165.171640 168.349783 D7 -176.766971 -176.656300 -176.528219 -176.469550 -176.508934 D8 3.359433 3.448956 3.553698 3.584553 3.516393 D9 0.912431 0.933637 0.945762 0.944827 0.918576 D10 -178.961165 -178.961107 -178.972321 -179.001070 -179.056097 D11 176.839474 176.719739 176.568995 176.495750 176.525337 D12 -4.847560 -4.997227 -5.187898 -5.248293 -5.173252 D13 -0.706631 -0.737090 -0.773104 -0.792398 -0.787068 D14 177.606335 177.545944 177.470002 177.463559 177.514344 D15 59.999917 65.999852 71.999827 77.999778 83.999808 D16 -175.476591 -170.083331 -164.648702 -159.125208 -153.499119 D17 -62.014078 -56.581773 -51.133811 -45.625250 -40.044613 D18 -67.251527 -61.974341 -56.586653 -51.047798 -45.237604 D19 57.271964 61.942476 66.764817 71.827216 77.263469 D20 170.734478 175.444034 -179.720292 -174.672827 -169.282024 D21 -176.966659 -171.776895 -166.470491 -161.017322 -155.297946 D22 -52.443167 -47.860078 -43.119020 -38.142308 -32.796872 D23 61.019346 65.641480 70.395871 75.357650 80.657634 D24 178.618496 178.861396 179.241726 179.812569 -179.718472 D25 -61.999144 -61.822054 -61.489999 -60.956345 -60.481850 D26 59.410080 59.564879 59.878295 60.386546 60.828389 D27 55.122684 55.855502 56.648368 57.546399 58.243708 D28 174.505044 175.172052 175.916643 176.777485 177.480330 D29 -64.085732 -63.441015 -62.715063 -61.879624 -61.209431 D30 -61.260346 -60.558674 -59.700465 -58.657283 -57.732734 D31 58.122014 58.757876 59.567810 60.573802 61.503888 D32 179.531238 -179.855190 -179.063896 -178.083306 -177.185873 D33 -0.474965 -0.475623 -0.453500 -0.436436 -0.411131 D34 -179.870008 -179.879796 -179.882739 -179.901902 -179.932174 D35 179.398690 179.419181 179.464609 179.509474 179.563541 D36 0.003646 0.015008 0.035370 0.044008 0.042498 D37 -0.183085 -0.194193 -0.227011 -0.240186 -0.243417 D38 -179.517913 -179.524512 -179.566032 -179.595249 -179.638410 D39 179.208996 179.206971 179.199473 179.222665 179.275334 D40 -0.125832 -0.123348 -0.139548 -0.132398 -0.119659 D41 0.385606 0.387629 0.396847 0.390047 0.372594 D42 -179.157976 -179.146646 -179.137481 -179.146402 -179.174883 D43 179.720636 179.718253 179.735997 179.745318 179.767799 D44 0.177054 0.183978 0.201669 0.208869 0.220322 D45 0.066486 0.085440 0.110932 0.134058 0.150342 D46 -178.246820 -178.197751 -178.132140 -178.122149 -178.152219 D47 179.611960 179.621543 179.647038 179.672161 179.699351 D48 1.298654 1.338353 1.403966 1.415953 1.396790 16 17 18 19 20 Eigenvalues -- -0.830749 -0.829812 -0.829024 -0.828288 -0.827743 R1 1.503870 1.501312 1.500890 1.500643 1.500456 R2 1.395792 1.396363 1.396059 1.395735 1.395568 R3 1.398307 1.398318 1.398235 1.398275 1.398323 R4 1.542437 1.543356 1.546337 1.549236 1.551169 R5 2.018554 2.030301 2.031901 2.033380 2.035667 R6 1.086328 1.085742 1.085466 1.085184 1.084948 R7 1.528741 1.530124 1.530077 1.529871 1.529657 R8 1.093741 1.093363 1.093311 1.093328 1.093408 R9 1.094440 1.093989 1.093187 1.092542 1.092063 R10 1.092352 1.092489 1.092572 1.092650 1.092721 R11 1.091702 1.091389 1.091646 1.091566 1.091255 R12 1.089281 1.089186 1.089188 1.089329 1.089607 R13 1.391767 1.390753 1.390775 1.391021 1.391212 R14 1.084618 1.084542 1.084539 1.084532 1.084524 R15 1.389149 1.389789 1.389891 1.389755 1.389606 R16 1.083550 1.083521 1.083519 1.083519 1.083517 R17 1.392862 1.392486 1.392607 1.392872 1.393084 R18 1.083413 1.083415 1.083414 1.083412 1.083408 R19 1.388267 1.388491 1.388379 1.388105 1.387861 R20 1.083622 1.083600 1.083597 1.083592 1.083589 R21 1.082595 1.082491 1.083096 1.083498 1.083705 A1 118.832955 119.146790 119.416787 119.575409 119.644319 A2 122.593474 122.361916 122.032002 121.832560 121.747324 A3 118.529852 118.477836 118.541782 118.584501 118.602226 A4 115.794247 116.706742 116.290897 115.938070 115.709011 A5 111.035991 109.732712 109.341998 108.939981 108.484772 A6 107.737135 107.947495 108.165089 108.419044 108.727596 A7 112.400887 112.484091 112.916052 113.244317 113.421321 A8 107.961661 108.532302 108.903473 109.215990 109.530024 A9 100.641904 100.016341 99.859844 99.780058 99.711211 A10 118.810515 119.219237 119.187653 119.276333 119.392906 A11 107.088887 107.036289 106.997085 106.864987 106.678892 A12 106.057609 106.277810 106.550780 106.797759 107.036489 A13 107.786580 107.549507 107.615558 107.765448 107.996501 A14 109.990752 109.780738 109.592192 109.300457 108.969284 A15 106.454809 106.269651 106.181306 106.100989 106.008773 A16 109.417440 109.333012 109.322153 109.262986 109.199386 A17 112.457097 112.726295 112.488901 112.271265 112.085532 A18 111.190633 111.184259 111.326628 111.498822 111.675161 A19 107.428486 107.638743 107.785902 107.876951 107.958025 A20 108.189298 108.192987 108.213458 108.212199 108.185956 A21 107.998289 107.603038 107.550230 107.570922 107.592446 A22 120.906841 120.951800 120.896947 120.861941 120.849883 A23 119.519506 119.411220 119.425594 119.444584 119.453383 A24 119.573653 119.636965 119.677429 119.693447 119.696702 A25 120.037327 120.022151 120.032190 120.035144 120.032429 A26 119.745976 119.786316 119.789055 119.788743 119.789182 A27 120.215597 120.191522 120.178751 120.176098 120.178354 A28 119.559785 119.578020 119.603134 119.617864 119.622587 A29 120.244811 120.238312 120.226368 120.222027 120.223547 A30 120.193438 120.183614 120.170495 120.160103 120.153854 A31 120.308149 120.280757 120.244080 120.226158 120.224332 A32 120.001485 120.015723 120.020648 120.019590 120.017088 A33 119.689121 119.703342 119.735201 119.754192 119.758521 A34 120.652731 120.688488 120.681139 120.673483 120.667445 A35 119.753941 119.944637 119.893203 119.840434 119.815466 A36 119.575678 119.363634 119.423388 119.483160 119.513063 D1 111.927295 130.716786 132.578678 131.724631 130.779882 D2 -118.329561 -99.843784 -98.097528 -99.159536 -100.456320 D3 -9.015721 8.240472 9.731206 8.512389 7.069470 D4 -65.630745 -47.927699 -46.287581 -47.262757 -48.306572 D5 64.112399 81.511731 83.036213 81.853075 80.457226 D6 173.426238 -170.404013 -169.135053 -170.475000 -172.016984 D7 -176.823229 -178.321507 -178.577813 -178.673603 -178.760168 D8 3.168058 1.722694 1.485870 1.387315 1.305413 D9 0.835082 0.375909 0.328094 0.346677 0.354994 D10 -179.173631 -179.579891 -179.608223 -179.592406 -179.579425 D11 176.845149 178.356413 178.686908 178.846959 178.986156 D12 -4.689473 -2.302715 -1.864343 -1.778114 -1.747309 D13 -0.719952 -0.296751 -0.188902 -0.150124 -0.109509 D14 177.745425 179.044122 179.259847 179.224804 179.157025 D15 89.999806 95.999901 101.999849 107.999834 113.999887 D16 -147.736820 -141.809597 -135.776495 -129.623708 -123.387647 D17 -34.354656 -28.560585 -22.520383 -16.405955 -10.251360 D18 -39.081734 -32.117283 -25.584249 -18.994453 -12.302179 D19 83.181641 90.073219 96.639407 103.382005 110.310287 D20 -163.436195 -156.677769 -150.104481 -143.400242 -136.553426 D21 -149.178068 -141.828366 -135.538960 -129.206066 -122.710196 D22 -26.914693 -19.637865 -13.315304 -6.829608 -0.097730 D23 86.467471 93.611147 99.940808 106.388145 113.038557 D24 -179.170203 -177.430845 -176.994159 -177.552298 -178.474734 D25 -59.873104 -57.754355 -57.292014 -57.914425 -58.895361 D26 61.381035 63.174103 63.503786 62.878075 61.919472 D27 58.915932 60.633732 61.089750 60.517843 59.563826 D28 178.213031 -179.689778 -179.208105 -179.844284 179.143200 D29 -60.532830 -58.761320 -58.412305 -59.051784 -60.041968 D30 -56.758470 -54.579979 -53.957856 -54.365068 -55.162462 D31 62.538629 65.096511 65.744289 65.272805 64.416911 D32 -176.207232 -173.975031 -173.459911 -173.934695 -174.768256 D33 -0.377574 -0.230505 -0.265663 -0.312055 -0.345262 D34 -179.996982 179.807023 179.755929 179.732217 179.722323 D35 179.631144 179.725196 179.670495 179.626877 179.588999 D36 0.011736 -0.237277 -0.307912 -0.328851 -0.343416 D37 -0.209699 -0.001373 0.057873 0.074747 0.084109 D38 -179.700581 -179.916867 -179.920780 -179.899193 -179.875008 D39 179.407906 179.960946 -179.963805 -179.969699 -179.983741 D40 -0.082977 0.045452 0.057542 0.056361 0.057143 D41 0.322697 0.079087 0.079673 0.119849 0.159133 D42 -179.270005 -179.766943 -179.823304 -179.790684 -179.751557 D43 179.813845 179.994627 -179.941662 -179.906194 -179.881721 D44 0.221143 0.148597 0.155361 0.183273 0.207589 D45 0.149160 0.073049 -0.012450 -0.081044 -0.145863 D46 -178.318935 -179.271618 -179.463767 -179.458187 -179.414599 D47 179.743134 179.919560 179.890805 179.829727 179.765059 D48 1.275039 0.574893 0.439488 0.452584 0.496322 21 22 23 24 25 Eigenvalues -- -0.827494 -0.827596 -0.828060 -0.828858 -0.829927 R1 1.500402 1.500393 1.500397 1.500581 1.500583 R2 1.395528 1.395553 1.395630 1.395743 1.395858 R3 1.398333 1.398352 1.398366 1.398322 1.398321 R4 1.551787 1.551037 1.549015 1.545796 1.542019 R5 2.038320 2.041009 2.043587 2.045416 2.046790 R6 1.084803 1.084778 1.084868 1.085092 1.085364 R7 1.529466 1.529264 1.528990 1.528775 1.528358 R8 1.093612 1.093932 1.094346 1.094879 1.095438 R9 1.091726 1.091549 1.091492 1.091533 1.091626 R10 1.092771 1.092797 1.092801 1.092771 1.092714 R11 1.090822 1.090316 1.089822 1.089393 1.089031 R12 1.089964 1.090392 1.090871 1.091339 1.091831 R13 1.391348 1.391440 1.391502 1.391527 1.391529 R14 1.084513 1.084509 1.084510 1.084505 1.084520 R15 1.389469 1.389348 1.389247 1.389169 1.389112 R16 1.083515 1.083511 1.083507 1.083508 1.083507 R17 1.393219 1.393317 1.393380 1.393388 1.393389 R18 1.083407 1.083406 1.083404 1.083407 1.083407 R19 1.387691 1.387549 1.387434 1.387412 1.387383 R20 1.083583 1.083579 1.083577 1.083568 1.083564 R21 1.083767 1.083743 1.083663 1.083547 1.083435 A1 119.644727 119.611574 119.558455 119.486048 119.412735 A2 121.745427 121.784680 121.850182 121.932922 122.021800 A3 118.604643 118.598926 118.586571 118.575811 118.559321 A4 115.550297 115.425303 115.312780 115.224089 115.124255 A5 108.024021 107.597295 107.237138 106.973674 106.820183 A6 109.070415 109.429759 109.786553 110.093470 110.362329 A7 113.463262 113.396178 113.235232 112.971425 112.672645 A8 109.839900 110.127558 110.385178 110.598718 110.754428 A9 99.674842 99.680845 99.731679 99.858265 100.019224 A10 119.474036 119.496440 119.407667 119.225952 118.912522 A11 106.462660 106.220185 105.973094 105.754918 105.555493 A12 107.281254 107.524188 107.764579 108.005158 108.234713 A13 108.300749 108.648035 109.022591 109.369923 109.670039 A14 108.633064 108.340120 108.127237 108.009488 108.028051 A15 105.910460 105.819101 105.752905 105.692046 105.684232 A16 109.149776 109.125061 109.148231 109.197018 109.294726 A17 111.905731 111.734312 111.572509 111.436703 111.338605 A18 111.847707 112.000251 112.118055 112.188517 112.193574 A19 108.033830 108.104621 108.173321 108.228585 108.277814 A20 108.143372 108.090730 108.025424 107.964453 107.898699 A21 107.618331 107.645460 107.664135 107.687691 107.700541 A22 120.852956 120.864214 120.880858 120.898188 120.918007 A23 119.455805 119.452888 119.447995 119.444286 119.439284 A24 119.691196 119.682845 119.671075 119.657449 119.642604 A25 120.025508 120.016226 120.006167 119.995426 119.987035 A26 119.789814 119.792221 119.794268 119.798579 119.798582 A27 120.184622 120.191468 120.199449 120.205862 120.214207 A28 119.620885 119.616535 119.609719 119.603364 119.594227 A29 120.228364 120.233619 120.241441 120.245247 120.253269 A30 120.150724 120.149788 120.148745 120.151221 120.152252 A31 120.233964 120.249171 120.267713 120.287489 120.307164 A32 120.013485 120.010187 120.005996 120.003724 119.999722 A33 119.752475 119.740545 119.726160 119.708595 119.692851 A34 120.660790 120.653525 120.647493 120.638229 120.632765 A35 119.810879 119.817655 119.826957 119.846445 119.864195 A36 119.522792 119.521302 119.515767 119.503344 119.488274 D1 129.846150 129.015184 128.319063 127.607700 127.027553 D2 -101.863709 -103.248487 -104.547381 -105.890904 -107.060659 D3 5.562525 4.145820 2.892623 1.703057 0.761780 D4 -49.312357 -50.174809 -50.873154 -51.549126 -52.057400 D5 78.977784 77.561520 76.260402 74.952270 73.854388 D6 -173.595983 -175.044172 -176.299595 -177.453769 -178.323173 D7 -178.829183 -178.859408 -178.870209 -178.830514 -178.778633 D8 1.246824 1.224620 1.227907 1.270952 1.340037 D9 0.355732 0.356380 0.348379 0.354654 0.338073 D10 -179.568261 -179.559593 -179.553504 -179.543880 -179.543257 D11 179.091027 179.146760 179.171361 179.124181 179.071318 D12 -1.769199 -1.855414 -1.971892 -2.141155 -2.333570 D13 -0.075949 -0.051164 -0.028439 -0.040047 -0.021156 D14 179.063825 178.946662 178.828307 178.694617 178.573956 D15 119.999880 125.999965 131.999926 138.000115 144.000203 D16 -117.104141 -110.827389 -104.597821 -98.446031 -92.433710 D17 -4.068670 2.100796 8.247013 14.333744 20.344218 D18 -5.546827 1.221103 7.958393 14.620706 21.161381 D19 117.349152 124.393749 131.360647 138.174559 144.727469 D20 -129.615377 -122.678067 -115.794519 -109.045666 -102.494603 D21 -116.118223 -109.493224 -102.883121 -96.355265 -89.935207 D22 6.777756 13.679422 20.519133 27.198589 33.630881 D23 119.813227 126.607606 133.363966 139.978364 146.408809 D24 -179.547846 179.189589 177.956181 176.718563 175.602751 D25 -60.019711 -61.317526 -62.551234 -63.773059 -64.825565 D26 60.823831 59.547439 58.306040 57.067662 55.965716 D27 58.461369 57.210360 56.054458 54.949992 54.084349 D28 177.989504 176.703245 175.547042 174.458371 173.656033 D29 -61.166955 -62.431790 -63.595683 -64.700908 -65.552687 D30 -56.135233 -57.307147 -58.467260 -59.617179 -60.639818 D31 63.392901 62.185738 61.025324 59.891199 58.931866 D32 -175.763557 -176.949297 -178.117401 -179.268080 179.723146 D33 -0.363424 -0.372249 -0.371001 -0.361571 -0.348249 D34 179.722326 179.733864 179.752560 179.771040 179.804061 D35 179.560392 179.543531 179.530666 179.536749 179.532842 D36 -0.353858 -0.350355 -0.345773 -0.330641 -0.314848 D37 0.085667 0.077497 0.068614 0.048805 0.036846 D38 -179.854424 -179.835024 -179.819336 -179.802572 -179.780745 D39 179.999575 179.970956 179.944548 179.915649 179.883897 D40 0.059484 0.058436 0.056597 0.064272 0.066306 D41 0.191673 0.225137 0.248688 0.263218 0.277545 D42 -179.707698 -179.661762 -179.619004 -179.576926 -179.535272 D43 -179.868189 -179.862268 -179.863256 -179.885263 -179.904676 D44 0.232440 0.250834 0.269053 0.274594 0.282507 D45 -0.196386 -0.238473 -0.269214 -0.267910 -0.285906 D46 -179.338621 -179.239249 -179.129494 -179.006884 -178.886261 D47 179.703248 179.648730 179.598848 179.572706 179.527485 D48 0.561013 0.647955 0.738569 0.833731 0.927130 26 27 28 29 30 Eigenvalues -- -0.831183 -0.832524 -0.833838 -0.835020 -0.835979 R1 1.500799 1.500776 1.500758 1.500552 1.500309 R2 1.395940 1.396026 1.396047 1.396056 1.396013 R3 1.398244 1.398181 1.398127 1.398093 1.398061 R4 1.537783 1.533746 1.530191 1.527327 1.525294 R5 2.046863 2.046454 2.045037 2.043570 2.041413 R6 1.085759 1.086129 1.086527 1.086876 1.087180 R7 1.528228 1.527838 1.527560 1.527342 1.527181 R8 1.095937 1.096452 1.096763 1.097028 1.097143 R9 1.091841 1.092005 1.092215 1.092382 1.092488 R10 1.092634 1.092542 1.092409 1.092286 1.092161 R11 1.088821 1.088719 1.088756 1.088959 1.089286 R12 1.092277 1.092676 1.093046 1.093313 1.093495 R13 1.391495 1.391476 1.391382 1.391374 1.391333 R14 1.084524 1.084527 1.084547 1.084548 1.084550 R15 1.389112 1.389109 1.389192 1.389223 1.389306 R16 1.083505 1.083505 1.083507 1.083505 1.083507 R17 1.393322 1.393271 1.393168 1.393117 1.393043 R18 1.083412 1.083412 1.083411 1.083417 1.083419 R19 1.387457 1.387519 1.387625 1.387718 1.387822 R20 1.083561 1.083561 1.083561 1.083561 1.083564 R21 1.083327 1.083234 1.083160 1.083116 1.083089 A1 119.344996 119.290090 119.260105 119.257728 119.274066 A2 122.089142 122.146723 122.168199 122.162050 122.127172 A3 118.558412 118.554063 118.560253 118.566670 118.582964 A4 115.060386 115.008606 115.003102 115.022805 115.101219 A5 106.805057 106.910594 107.145199 107.464288 107.887103 A6 110.537592 110.651542 110.657327 110.608119 110.461055 A7 112.269765 111.861032 111.401551 110.977783 110.552872 A8 110.860138 110.892309 110.880483 110.811730 110.694688 A9 100.255630 100.501414 100.773392 101.007498 101.219042 A10 118.520060 118.014809 117.425043 116.842730 116.220857 A11 105.426973 105.322914 105.311462 105.348185 105.447298 A12 108.455866 108.686074 108.905007 109.098695 109.302985 A13 109.901852 110.049309 110.099723 110.041680 109.914163 A14 108.130314 108.353613 108.660057 109.017952 109.403251 A15 105.684376 105.740450 105.819152 105.920675 106.030059 A16 109.403406 109.548394 109.709961 109.859425 110.018016 A17 111.281045 111.253107 111.263163 111.294068 111.340276 A18 112.159024 112.059924 111.912782 111.751054 111.569934 A19 108.305209 108.322913 108.327451 108.304965 108.263085 A20 107.842644 107.792804 107.750215 107.716835 107.695782 A21 107.712846 107.727320 107.740556 107.776791 107.814536 A22 120.926626 120.935404 120.931445 120.926812 120.911772 A23 119.435889 119.436488 119.438245 119.442052 119.448841 A24 119.637399 119.628012 119.630197 119.631053 119.639315 A25 119.979362 119.974198 119.976364 119.977761 119.983541 A26 119.804950 119.803945 119.805321 119.802828 119.802947 A27 120.215505 120.221634 120.218062 120.219165 120.213264 A28 119.592948 119.589142 119.589849 119.591667 119.597233 A29 120.251022 120.254648 120.250286 120.249696 120.241593 A30 120.155686 120.155752 120.159273 120.158034 120.160551 A31 120.318965 120.330421 120.329958 120.328985 120.320277 A32 119.999556 119.997117 120.001363 119.997224 119.999095 A33 119.681149 119.672055 119.668199 119.673275 119.680093 A34 120.622257 120.615394 120.610781 120.606784 120.602856 A35 119.885604 119.901876 119.909876 119.909744 119.904843 A36 119.476121 119.465271 119.461455 119.466675 119.476976 D1 126.570174 126.251914 126.102587 126.091717 126.327582 D2 -108.103473 -108.909028 -109.478597 -109.780501 -109.715611 D3 0.061259 -0.356973 -0.490561 -0.380886 0.077680 D4 -52.422184 -52.632901 -52.648601 -52.549344 -52.205489 D5 72.904168 72.206157 71.770215 71.578438 71.751318 D6 -178.931099 -179.241789 -179.241750 -179.021947 -178.455391 D7 -178.665090 -178.553835 -178.414751 -178.288702 -178.165531 D8 1.442322 1.559351 1.707630 1.816572 1.932718 D9 0.362959 0.371204 0.381696 0.401442 0.419763 D10 -179.529628 -179.515610 -179.495924 -179.493285 -179.481987 D11 178.923975 178.783293 178.614583 178.443069 178.287714 D12 -2.539431 -2.744706 -2.932143 -3.055639 -3.143700 D13 -0.076009 -0.109411 -0.145003 -0.207017 -0.255106 D14 178.460586 178.362590 178.308271 178.294275 178.313481 D15 150.000208 156.000192 162.000156 168.000144 174.000149 D16 -86.505124 -80.740925 -75.078736 -69.506754 -63.993708 D17 26.309079 32.188691 38.032250 43.825238 49.605894 D18 27.563221 33.791734 39.849159 45.745362 51.461151 D19 151.057889 157.050617 162.770267 168.238464 173.467294 D20 -96.127908 -90.019767 -84.118747 -78.429545 -72.933104 D21 -83.656022 -77.514125 -71.520917 -65.631586 -59.869839 D22 39.838646 45.744758 51.400191 56.861516 62.136304 D23 152.652849 158.674374 164.511177 170.193507 175.735906 D24 174.554770 173.872262 173.409931 173.427727 173.786527 D25 -65.805073 -66.388938 -66.733809 -66.626287 -66.185505 D26 54.937280 54.283555 53.860964 53.924881 54.321318 D27 53.309068 53.021147 52.966688 53.402415 54.168734 D28 172.949225 172.759947 172.822949 173.348401 174.196702 D29 -66.308423 -66.567559 -66.582279 -66.100431 -65.296475 D30 -61.593164 -62.150468 -62.498796 -62.356315 -61.870712 D31 58.046993 57.588332 57.357465 57.589671 58.157256 D32 178.789346 178.260825 177.952237 178.140839 178.664079 D33 -0.330340 -0.308978 -0.290598 -0.269547 -0.258172 D34 179.825019 179.862553 179.891688 179.910713 179.922422 D35 179.562033 179.577622 179.586789 179.624983 179.643393 D36 -0.282608 -0.250847 -0.230926 -0.194758 -0.176013 D37 0.005676 -0.020256 -0.042591 -0.062660 -0.074391 D38 -179.781459 -179.774520 -179.763302 -179.780548 -179.787779 D39 179.849673 179.807490 179.774363 179.756322 179.744267 D40 0.062538 0.053225 0.053653 0.038434 0.030879 D41 0.278911 0.279853 0.277247 0.255231 0.237325 D42 -179.511592 -179.487402 -179.469976 -179.482545 -179.495870 D43 -179.933748 -179.965636 -180.001785 179.973381 179.950949 D44 0.275749 0.267109 0.250992 0.235606 0.217754 D45 -0.243622 -0.214492 -0.182505 -0.118720 -0.070376 D46 -178.786166 -178.693117 -178.642666 -178.626606 -178.645045 D47 179.547548 179.553519 179.565559 179.619904 179.663670 D48 1.005003 1.074894 1.105398 1.112018 1.089000 31 32 33 34 35 Eigenvalues -- -0.836644 -0.836971 -0.836952 -0.836609 -0.835985 R1 1.499981 1.499572 1.499141 1.498756 1.498538 R2 1.395937 1.395858 1.395802 1.395753 1.395685 R3 1.398066 1.398078 1.398106 1.398144 1.398175 R4 1.524245 1.524077 1.524790 1.526305 1.528447 R5 2.039059 2.036937 2.035182 2.033713 2.032530 R6 1.087439 1.087603 1.087693 1.087704 1.087656 R7 1.527106 1.527150 1.527301 1.527536 1.527782 R8 1.097111 1.096995 1.096735 1.096372 1.095920 R9 1.092527 1.092450 1.092294 1.092051 1.091772 R10 1.092051 1.091955 1.091887 1.091851 1.091855 R11 1.089739 1.090278 1.090845 1.091414 1.091912 R12 1.093550 1.093499 1.093377 1.093216 1.093054 R13 1.391279 1.391233 1.391157 1.391086 1.391048 R14 1.084555 1.084549 1.084544 1.084539 1.084534 R15 1.389402 1.389499 1.389613 1.389715 1.389768 R16 1.083509 1.083508 1.083507 1.083505 1.083504 R17 1.392987 1.392944 1.392897 1.392874 1.392885 R18 1.083419 1.083423 1.083426 1.083428 1.083427 R19 1.387911 1.387989 1.388066 1.388115 1.388148 R20 1.083567 1.083569 1.083571 1.083572 1.083573 R21 1.083094 1.083134 1.083182 1.083276 1.083382 A1 119.315792 119.373307 119.436373 119.502705 119.563456 A2 122.065960 121.985315 121.904696 121.823990 121.751591 A3 118.600754 118.623175 118.641444 118.657424 118.671003 A4 115.229606 115.422422 115.680302 115.948605 116.192167 A5 108.363124 108.860475 109.322717 109.730797 110.059756 A6 110.244624 109.979784 109.687376 109.394068 109.125171 A7 110.189789 109.865993 109.618109 109.461715 109.395590 A8 110.545273 110.376630 110.200225 110.034968 109.900675 A9 101.352972 101.410787 101.374839 101.266036 101.107786 A10 115.629255 115.043590 114.493627 114.001584 113.570679 A11 105.593199 105.791123 106.030247 106.294454 106.579262 A12 109.499712 109.702500 109.904602 110.092494 110.248954 A13 109.736737 109.516009 109.301681 109.094042 108.917204 A14 109.767881 110.119942 110.400478 110.623910 110.790668 A15 106.134481 106.226406 106.304590 106.359471 106.386157 A16 110.164395 110.310544 110.447540 110.567802 110.671070 A17 111.386027 111.414846 111.423568 111.422888 111.417148 A18 111.397081 111.238196 111.107562 111.008597 110.933750 A19 108.200240 108.123983 108.040514 107.954789 107.879610 A20 107.683480 107.687467 107.700779 107.720107 107.733349 A21 107.868789 107.923804 107.978079 108.023026 108.061407 A22 120.893327 120.870845 120.850684 120.831905 120.816341 A23 119.454506 119.461195 119.464131 119.466714 119.469050 A24 119.652107 119.667916 119.685151 119.701359 119.714590 A25 119.992116 120.000104 120.008227 120.015861 120.022490 A26 119.799967 119.798031 119.797704 119.798108 119.794018 A27 120.207677 120.201646 120.193893 120.185896 120.183397 A28 119.604207 119.615433 119.626683 119.637843 119.646767 A29 120.234748 120.226522 120.217650 120.209107 120.207831 A30 120.160456 120.157551 120.155305 120.152813 120.145260 A31 120.306447 120.288814 120.269744 120.250339 120.233622 A32 120.001529 120.002351 120.005040 120.008486 120.011493 A33 119.691511 119.708390 119.724858 119.740903 119.754673 A34 120.601734 120.600156 120.601754 120.605192 120.608312 A35 119.894392 119.876535 119.861442 119.840980 119.823082 A36 119.490708 119.512758 119.528886 119.548047 119.564341 D1 126.872128 127.818504 129.246615 130.704616 131.852587 D2 -109.182304 -108.127540 -106.462898 -104.672415 -103.145338 D3 0.907680 2.155244 3.867651 5.588607 6.957363 D4 -51.584531 -50.607623 -49.211079 -47.825876 -46.770394 D5 72.361037 73.446332 75.079409 76.797093 78.231681 D6 -177.548979 -176.270883 -174.590042 -172.941885 -171.665618 D7 -178.072782 -178.026676 -178.051693 -178.119308 -178.198301 D8 2.016251 2.049450 2.014980 1.935690 1.851061 D9 0.437573 0.452547 0.456462 0.457801 0.467144 D10 -179.473394 -179.471327 -179.476865 -179.487202 -179.483495 D11 178.169067 178.104663 178.119654 178.189783 178.285146 D12 -3.157504 -3.082718 -2.908728 -2.688796 -2.469397 D13 -0.298216 -0.332848 -0.349877 -0.352720 -0.349732 D14 178.375213 178.479771 178.621741 178.768702 178.895724 D15 -180.000004 -174.000013 -168.000079 -162.000152 -156.000152 D16 -58.483172 -52.980214 -47.414513 -41.786658 -36.069956 D17 55.401153 61.207254 67.085510 73.009787 78.989888 D18 57.021061 62.474106 67.863022 73.238492 78.659785 D19 178.537893 -176.506095 -171.551412 -166.548014 -161.410020 D20 -67.577782 -62.318628 -57.051389 -51.751569 -46.350176 D21 -54.190047 -48.540751 -42.884457 -37.212721 -31.501866 D22 67.326785 72.479048 77.701108 83.000773 88.428330 D23 -178.788890 -173.333485 -167.798869 -162.202782 -156.511827 D24 174.607996 175.652987 176.799823 177.847939 178.707147 D25 -65.316069 -64.250704 -63.111624 -62.091435 -61.261593 D26 55.172817 56.219173 57.343975 58.353339 59.177086 D27 55.341790 56.687539 58.043407 59.218358 60.112588 D28 175.417725 176.783849 178.131960 179.278984 -179.856152 D29 -64.093390 -62.746275 -61.412440 -60.276242 -59.417473 D30 -60.932207 -59.772782 -58.547765 -57.445210 -56.573917 D31 59.143728 60.323528 61.540788 62.615416 63.457343 D32 179.632613 -179.206596 -178.003612 -176.939810 -176.103978 D33 -0.252633 -0.252727 -0.255805 -0.267507 -0.291189 D34 179.925338 179.917059 179.896545 179.865774 179.820802 D35 179.658160 179.670991 179.677377 179.677367 179.659329 D36 -0.163869 -0.159223 -0.170273 -0.189352 -0.228680 D37 -0.078439 -0.073985 -0.058895 -0.035526 -0.010103 D38 -179.799644 -179.818682 -179.840416 -179.858634 -179.873555 D39 179.742857 179.755537 179.788146 179.830671 179.877466 D40 0.021652 0.010840 0.006625 0.007563 0.014014 D41 0.216173 0.192142 0.164000 0.139140 0.125970 D42 -179.522506 -179.564368 -179.617980 -179.670836 -179.706356 D43 179.937588 179.937017 179.945660 179.962348 179.989509 D44 0.198909 0.180507 0.163679 0.152373 0.157182 D45 -0.025196 0.014262 0.043528 0.058131 0.057022 D46 -178.703944 -178.802649 -178.931488 -179.065849 -179.190375 D47 179.714294 179.771487 179.826120 179.868615 179.889780 D48 1.035545 0.954576 0.851103 0.744636 0.642383 36 37 38 39 40 Eigenvalues -- -0.835155 -0.834215 -0.833279 -0.832459 -0.831861 R1 1.498331 1.498310 1.498357 1.498439 1.498582 R2 1.395661 1.395608 1.395617 1.395658 1.395724 R3 1.398258 1.398312 1.398377 1.398451 1.398497 R4 1.531255 1.534345 1.537387 1.539988 1.541803 R5 2.031880 2.031710 2.032275 2.033413 2.035288 R6 1.087488 1.087278 1.087006 1.086729 1.086445 R7 1.528170 1.528551 1.528985 1.529512 1.530109 R8 1.095346 1.094715 1.094042 1.093315 1.092627 R9 1.091381 1.090942 1.090482 1.090056 1.089653 R10 1.091866 1.091921 1.091974 1.092022 1.092060 R11 1.092356 1.092650 1.092835 1.092943 1.092952 R12 1.092932 1.092851 1.092831 1.092863 1.092937 R13 1.391033 1.391108 1.391166 1.391212 1.391287 R14 1.084533 1.084525 1.084513 1.084508 1.084495 R15 1.389820 1.389755 1.389691 1.389623 1.389522 R16 1.083504 1.083501 1.083501 1.083502 1.083500 R17 1.392920 1.393002 1.393083 1.393154 1.393227 R18 1.083419 1.083425 1.083423 1.083416 1.083418 R19 1.388074 1.388016 1.387914 1.387804 1.387702 R20 1.083579 1.083575 1.083575 1.083576 1.083572 R21 1.083513 1.083606 1.083664 1.083690 1.083677 A1 119.611038 119.635634 119.638003 119.624375 119.600732 A2 121.701875 121.678318 121.684230 121.714904 121.755726 A3 118.675055 118.675877 118.669355 118.653679 118.637512 A4 116.389712 116.536173 116.639698 116.697686 116.707399 A5 110.250652 110.304562 110.179646 109.928852 109.565472 A6 108.914142 108.792178 108.761960 108.836918 109.030840 A7 109.441032 109.534606 109.676029 109.803470 109.903786 A8 109.801823 109.759354 109.784082 109.865112 109.987766 A9 100.928549 100.749932 100.596845 100.481352 100.406787 A10 113.238849 112.927944 112.692447 112.455506 112.220346 A11 106.882875 107.204223 107.552010 107.941517 108.343947 A12 110.392104 110.493076 110.544801 110.547798 110.500843 A13 108.764327 108.709577 108.719731 108.834936 109.048723 A14 110.837251 110.802672 110.644430 110.383811 110.041455 A15 106.402794 106.409639 106.424632 106.450355 106.494886 A16 110.731514 110.779083 110.782308 110.773569 110.747296 A17 111.399969 111.374331 111.345497 111.288017 111.207180 A18 110.920550 110.926846 110.985588 111.083493 111.206374 A19 107.817313 107.778055 107.757722 107.752176 107.770487 A20 107.757979 107.760513 107.754163 107.740629 107.717564 A21 108.067878 108.075131 108.066918 108.052561 108.040563 A22 120.803472 120.800312 120.803069 120.813450 120.828125 A23 119.475167 119.476612 119.476474 119.473556 119.468540 A24 119.721354 119.723072 119.720455 119.712991 119.703330 A25 120.030056 120.031250 120.030638 120.029582 120.023119 A26 119.797805 119.793585 119.792601 119.792467 119.792246 A27 120.172056 120.175084 120.176675 120.177852 120.184528 A28 119.652532 119.655198 119.654517 119.648087 119.643056 A29 120.199157 120.199420 120.203204 120.206552 120.211610 A30 120.148203 120.145303 120.142208 120.145277 120.145243 A31 120.218447 120.213009 120.213289 120.219894 120.230582 A32 120.014805 120.016295 120.012931 120.014182 120.011092 A33 119.766581 119.770549 119.773648 119.765792 119.758191 A34 120.618935 120.622685 120.627374 120.633472 120.635708 A35 119.783089 119.771051 119.756198 119.749724 119.755245 A36 119.594265 119.602780 119.612669 119.612268 119.603487 D1 132.322573 132.352800 132.117798 131.624780 131.164415 D2 -102.290664 -101.965582 -102.030752 -102.521873 -103.155354 D3 7.587722 7.666696 7.345032 6.634117 5.833146 D4 -46.398597 -46.471424 -46.812852 -47.396648 -47.929939 D5 78.988166 79.210193 79.038598 78.456699 77.750291 D6 -171.133448 -171.157528 -171.585618 -172.387311 -173.261208 D7 -178.284292 -178.358268 -178.451465 -178.536740 -178.610411 D8 1.745705 1.665210 1.569287 1.483857 1.416378 D9 0.475600 0.501258 0.511422 0.514643 0.512188 D10 -179.494403 -179.475263 -179.467827 -179.464760 -179.461023 D11 178.388355 178.496155 178.620135 178.741017 178.842969 D12 -2.315249 -2.185629 -2.087839 -2.036695 -2.018200 D13 -0.344413 -0.339007 -0.320553 -0.289612 -0.259828 D14 178.951983 178.979208 178.971472 178.932677 178.879003 D15 -150.000154 -144.000207 -138.000211 -132.000150 -126.000158 D16 -30.253276 -24.292667 -18.190883 -11.933278 -5.544141 D17 85.065871 91.266277 97.609953 104.122868 110.772423 D18 84.204782 89.932362 95.896823 102.083883 108.489161 D19 -156.048340 -150.360098 -144.293848 -137.849245 -131.054822 D20 -40.729193 -34.801153 -28.493013 -21.793099 -14.738259 D21 -25.718948 -19.807372 -13.747227 -7.530401 -1.151482 D22 94.027931 99.900169 106.062101 112.536471 119.304535 D23 -150.652922 -144.540887 -138.137064 -131.407383 -124.378902 D24 179.202948 179.446530 179.456548 179.311406 179.128197 D25 -60.815249 -60.606326 -60.638925 -60.834937 -61.065914 D26 59.611090 59.816216 59.793633 59.607031 59.389446 D27 60.538260 60.609377 60.324067 59.762966 59.081126 D28 -179.479937 -179.443479 -179.771406 179.616623 178.887016 D29 -59.053598 -59.020937 -59.338848 -59.941409 -60.657624 D30 -56.103886 -55.988761 -56.208368 -56.720613 -57.386638 D31 63.877917 63.958383 63.696159 63.133044 62.419251 D32 -175.695744 -175.619075 -175.871283 -176.424988 -177.125388 D33 -0.310926 -0.347483 -0.372780 -0.397194 -0.410406 D34 179.793563 179.755819 179.733779 179.716904 179.708284 D35 179.659004 179.628981 179.606418 179.582160 179.562742 D36 -0.236507 -0.267717 -0.287022 -0.303742 -0.318567 D37 0.006888 0.022874 0.034570 0.046034 0.047772 D38 -179.873186 -179.875610 -179.868822 -179.849283 -179.842870 D39 179.902005 179.919174 179.927597 179.931492 179.928612 D40 0.021931 0.020689 0.024205 0.036176 0.037970 D41 0.122715 0.137574 0.154306 0.176771 0.202164 D42 -179.728276 -179.722775 -179.713614 -179.691118 -179.663878 D43 -179.997150 -179.963886 -179.942242 -179.927848 -179.907120 D44 0.151860 0.175765 0.189837 0.204263 0.226838 D45 0.049042 0.023375 -0.008646 -0.052645 -0.094117 D46 -179.248675 -179.295981 -179.301682 -179.275996 -179.234247 D47 179.900403 179.884068 179.859591 179.815572 179.772264 D48 0.602686 0.564712 0.566555 0.592221 0.632134 41 42 43 44 45 Eigenvalues -- -0.831561 -0.831597 -0.831967 -0.832621 -0.833472 R1 1.498743 1.498944 1.499132 1.499337 1.499507 R2 1.395825 1.395934 1.396045 1.396127 1.396200 R3 1.398529 1.398523 1.398515 1.398461 1.398413 R4 1.542455 1.541867 1.540037 1.537420 1.534295 R5 2.037497 2.039671 2.041587 2.042657 2.042999 R6 1.086219 1.086063 1.086002 1.086036 1.086154 R7 1.530755 1.531416 1.532170 1.532749 1.533265 R8 1.091991 1.091446 1.091024 1.090773 1.090681 R9 1.089382 1.089287 1.089318 1.089542 1.089851 R10 1.092083 1.092090 1.092071 1.092044 1.092005 R11 1.092912 1.092833 1.092750 1.092683 1.092660 R12 1.093034 1.093119 1.093168 1.093164 1.093087 R13 1.391326 1.391361 1.391367 1.391381 1.391343 R14 1.084487 1.084477 1.084476 1.084473 1.084478 R15 1.389442 1.389362 1.389305 1.389264 1.389267 R16 1.083499 1.083499 1.083498 1.083496 1.083496 R17 1.393273 1.393299 1.393309 1.393282 1.393251 R18 1.083415 1.083413 1.083412 1.083414 1.083413 R19 1.387611 1.387554 1.387514 1.387528 1.387541 R20 1.083570 1.083567 1.083562 1.083558 1.083558 R21 1.083630 1.083566 1.083488 1.083408 1.083329 A1 119.567804 119.523219 119.478970 119.442268 119.416030 A2 121.809413 121.873043 121.936721 121.988780 122.023319 A3 118.617486 118.598775 118.579273 118.563534 118.554656 A4 116.690559 116.642083 116.601869 116.526104 116.475633 A5 109.147699 108.739654 108.404218 108.189366 108.096575 A6 109.296900 109.602142 109.903992 110.164509 110.355451 A7 109.934712 109.886172 109.744479 109.537445 109.281746 A8 110.140497 110.299792 110.428175 110.535996 110.585930 A9 100.390427 100.439362 100.535898 100.684999 100.864147 A10 111.987093 111.762193 111.561347 111.400082 111.309770 A11 108.758403 109.158780 109.513582 109.804120 109.996526 A12 110.390560 110.220693 110.007051 109.753071 109.492716 A13 109.337248 109.666142 110.014983 110.323535 110.573155 A14 109.655622 109.272892 108.923667 108.686385 108.558183 A15 106.553291 106.625208 106.698566 106.755562 106.789006 A16 110.712130 110.668590 110.617553 110.567142 110.510666 A17 111.114723 111.020098 110.937822 110.877581 110.854375 A18 111.351984 111.497895 111.634626 111.742129 111.821851 A19 107.789970 107.811847 107.829580 107.835158 107.828892 A20 107.691332 107.667352 107.651434 107.648832 107.660131 A21 108.028095 108.021670 108.015759 108.015479 108.009651 A22 120.846686 120.867006 120.888282 120.906159 120.918711 A23 119.460256 119.452391 119.441355 119.436686 119.425622 A24 119.693048 119.680588 119.670344 119.657131 119.655633 A25 120.016282 120.007407 119.998498 119.991378 119.984276 A26 119.793725 119.795549 119.798903 119.800772 119.805202 A27 120.189872 120.196904 120.202452 120.207695 120.210368 A28 119.634790 119.626055 119.617536 119.608965 119.605823 A29 120.218706 120.226972 120.232307 120.237664 120.241557 A30 120.146388 120.146814 120.149958 120.153120 120.152316 A31 120.245404 120.263392 120.280454 120.295800 120.304995 A32 120.008821 120.007192 120.003016 120.005467 119.998785 A33 119.745624 119.729230 119.716304 119.698450 119.695864 A34 120.637429 120.635455 120.634096 120.632393 120.629908 A35 119.766240 119.785936 119.809505 119.834929 119.858368 A36 119.589266 119.569555 119.545471 119.519908 119.497618 D1 130.704005 130.153065 129.740829 129.368453 129.109050 D2 -103.949563 -104.953020 -105.869044 -106.752708 -107.465227 D3 4.946529 3.947500 3.122366 2.429096 1.969800 D4 -48.446995 -49.024840 -49.430920 -49.772337 -49.987049 D5 76.899438 75.869075 74.959207 74.106501 73.438674 D6 -174.204470 -175.230405 -176.049382 -176.711695 -177.126299 D7 -178.676059 -178.717710 -178.726052 -178.709886 -178.682575 D8 1.358920 1.326955 1.324348 1.346729 1.383850 D9 0.502053 0.487138 0.473544 0.460388 0.444943 D10 -179.462968 -179.468197 -179.476056 -179.482997 -179.488632 D11 178.931347 178.987825 178.996101 178.967411 178.916904 D12 -2.039525 -2.111421 -2.211897 -2.338666 -2.456162 D13 -0.227453 -0.197419 -0.182835 -0.180655 -0.186693 D14 178.801675 178.703335 178.609167 178.513268 178.440241 D15 -120.000119 -114.000204 -108.000032 -101.999923 -95.999789 D16 0.947761 7.486983 14.037785 20.521397 26.911589 D17 117.514677 124.278888 131.003690 137.578660 143.968810 D18 115.050196 121.688272 128.295715 134.816311 141.189063 D19 -124.001924 -116.824541 -109.666467 -102.662369 -95.899558 D20 -7.435008 -0.032636 7.299437 14.394893 21.157663 D21 5.334172 11.857194 18.358156 24.755567 31.025624 D22 126.282052 133.344381 140.395973 147.276887 153.937003 D23 -117.151032 -109.863714 -102.638122 -95.665850 -89.005776 D24 178.898002 178.688946 178.531567 178.487802 178.584155 D25 -61.355691 -61.627923 -61.850158 -61.958932 -61.922138 D26 59.119765 58.873757 58.680377 58.602764 58.670262 D27 58.285645 57.495359 56.783272 56.265740 56.004178 D28 178.031951 177.178490 176.401547 175.819006 175.497886 D29 -61.492593 -62.319830 -63.067917 -63.619298 -63.909715 D30 -58.199502 -59.045504 -59.842640 -60.465315 -60.833128 D31 61.546805 60.637627 59.775635 59.087951 58.660579 D32 -177.977739 -178.860693 -179.693830 179.649647 179.252979 D33 -0.415987 -0.413981 -0.402623 -0.382503 -0.355012 D34 179.709922 179.722088 179.736157 179.760313 179.787352 D35 179.548953 179.541252 179.546862 179.560758 179.578412 D36 -0.325138 -0.322678 -0.314358 -0.296425 -0.279224 D37 0.047143 0.043332 0.033535 0.017699 -0.000062 D38 -179.829535 -179.812034 -179.804652 -179.800450 -179.799589 D39 179.920730 179.906711 179.894190 179.874296 179.856992 D40 0.044053 0.051345 0.056003 0.056147 0.057465 D41 0.224878 0.243709 0.254482 0.259423 0.255856 D42 -179.633604 -179.599118 -179.572079 -179.546587 -179.526461 D43 -179.898354 -179.900809 -179.907196 -179.922273 -179.944436 D44 0.243164 0.256365 0.266244 0.271717 0.273247 D45 -0.133038 -0.165286 -0.178582 -0.176686 -0.161101 D46 -179.163873 -179.068404 -178.973752 -178.874696 -178.792953 D47 179.725817 179.677977 179.648477 179.629920 179.621876 D48 0.694982 0.774860 0.853306 0.931910 0.990023 46 47 48 49 50 Eigenvalues -- -0.834415 -0.835338 -0.836137 -0.836715 -0.836995 R1 1.499675 1.499738 1.499779 1.499751 1.499686 R2 1.396192 1.396253 1.396141 1.396010 1.395797 R3 1.398316 1.398245 1.398150 1.398092 1.398080 R4 1.531263 1.528597 1.526570 1.525404 1.525187 R5 2.042267 2.040909 2.038962 2.036496 2.033730 R6 1.086350 1.086582 1.086840 1.087102 1.087362 R7 1.533548 1.533728 1.533674 1.533561 1.533417 R8 1.090738 1.090926 1.091221 1.091625 1.092074 R9 1.090262 1.090616 1.091007 1.091318 1.091513 R10 1.091967 1.091929 1.091929 1.091923 1.091947 R11 1.092685 1.092758 1.092893 1.093053 1.093224 R12 1.092922 1.092695 1.092348 1.091967 1.091525 R13 1.391350 1.391202 1.391213 1.391186 1.391231 R14 1.084482 1.084494 1.084499 1.084504 1.084511 R15 1.389281 1.389356 1.389419 1.389486 1.389510 R16 1.083495 1.083499 1.083499 1.083498 1.083500 R17 1.393172 1.393165 1.393052 1.393028 1.393053 R18 1.083418 1.083415 1.083420 1.083423 1.083422 R19 1.387635 1.387670 1.387829 1.387894 1.387928 R20 1.083553 1.083559 1.083559 1.083562 1.083573 R21 1.083272 1.083214 1.083195 1.083209 1.083278 A1 119.406605 119.401775 119.420294 119.451082 119.496756 A2 122.038300 122.033216 122.010295 121.961250 121.895229 A3 118.548420 118.557476 118.561277 118.579001 118.599143 A4 116.409279 116.400415 116.398189 116.430597 116.510735 A5 108.143721 108.307176 108.559883 108.897522 109.277746 A6 110.451212 110.448319 110.352062 110.162642 109.893149 A7 109.025001 108.775770 108.568497 108.423715 108.336810 A8 110.600235 110.547345 110.484820 110.366568 110.209265 A9 101.060258 101.236249 101.376995 101.480766 101.545705 A10 111.265705 111.314247 111.444722 111.643873 111.949903 A11 110.112741 110.151054 110.112956 110.018886 109.865128 A12 109.236420 108.994475 108.784451 108.606729 108.457772 A13 110.720561 110.761778 110.688533 110.518443 110.235267 A14 108.580930 108.708308 108.952080 109.267412 109.615140 A15 106.797963 106.777468 106.716972 106.635493 106.554669 A16 110.457498 110.393457 110.325607 110.253022 110.159506 A17 110.864896 110.915223 111.006871 111.113001 111.249160 A18 111.851712 111.854615 111.826873 111.786658 111.749120 A19 107.810667 107.787459 107.742847 107.703862 107.663147 A20 107.692910 107.741956 107.808599 107.886147 107.962266 A21 108.007868 107.992809 107.974280 107.942461 107.901419 A22 120.925295 120.928378 120.921710 120.907022 120.889477 A23 119.434334 119.400403 119.423521 119.428965 119.435857 A24 119.640336 119.671177 119.654735 119.663990 119.674648 A25 119.983675 119.974814 119.982758 119.987447 119.994301 A26 119.802339 119.820120 119.807278 119.811846 119.803906 A27 120.213826 120.204943 120.209836 120.200589 120.201678 A28 119.600064 119.606302 119.603342 119.609555 119.615098 A29 120.239471 120.246959 120.237990 120.233203 120.228043 A30 120.160125 120.146369 120.158299 120.156886 120.156521 A31 120.309748 120.311131 120.304083 120.290912 120.276411 A32 120.011630 119.978550 120.003324 120.002710 120.003886 A33 119.678210 119.709849 119.692115 119.705909 119.719250 A34 120.631305 120.620543 120.625564 120.624806 120.624241 A35 119.877500 119.892822 119.902575 119.889198 119.872180 A36 119.476365 119.472321 119.458550 119.474485 119.494275 D1 128.981277 129.033448 129.314986 129.492672 129.446917 D2 -107.943249 -108.096134 -107.887565 -107.605554 -107.397209 D3 1.791226 1.927522 2.385126 2.870230 3.216030 D4 -50.064919 -49.953323 -49.632226 -49.420810 -49.453998 D5 73.010555 72.917094 73.165222 73.480964 73.701875 D6 -177.254969 -177.059250 -176.562087 -176.043252 -175.684886 D7 -178.648021 -178.604164 -178.572112 -178.534435 -178.504876 D8 1.419939 1.470621 1.494241 1.520907 1.544917 D9 0.431534 0.417907 0.411488 0.415862 0.432314 D10 -179.500506 -179.507308 -179.522159 -179.528795 -179.517893 D11 178.854136 178.780991 178.710478 178.643649 178.593525 D12 -2.554012 -2.602470 -2.623844 -2.596956 -2.521684 D13 -0.199940 -0.214017 -0.245445 -0.278969 -0.316913 D14 178.391913 178.402522 178.420233 178.480426 178.567878 D15 -89.999859 -83.999801 -77.999817 -71.999861 -65.999799 D16 33.150741 39.264146 45.234126 51.087853 56.827679 D17 150.135346 156.103938 161.856877 167.457368 172.930489 D18 147.383657 153.374142 159.207224 164.852201 170.358305 D19 -89.465743 -83.361911 -77.558832 -72.060085 -66.814217 D20 27.518861 33.477881 39.063918 44.309430 49.288593 D21 37.116562 43.057144 48.864213 54.521096 60.073167 D22 160.267162 166.321090 172.098157 177.608810 -177.099354 D23 -82.748234 -76.839118 -71.279093 -66.021675 -60.996545 D24 178.845293 179.335972 179.980301 -179.271887 -178.479234 D25 -61.711480 -61.258940 -60.655509 -59.935531 -59.167503 D26 58.906216 59.376366 60.000721 60.726135 61.510437 D27 56.043402 56.421634 57.075114 57.925071 58.903528 D28 175.486629 175.826722 176.439304 177.261427 178.215259 D29 -63.895675 -63.537972 -62.904466 -62.076907 -61.106802 D30 -60.901922 -60.598405 -59.975244 -59.116271 -58.081193 D31 58.541305 58.806684 59.388946 60.220085 61.230537 D32 179.159001 179.441989 -179.954824 -179.118249 -178.091523 D33 -0.326340 -0.299443 -0.266875 -0.249579 -0.246077 D34 179.818769 179.827651 179.863295 179.875248 179.877158 D35 179.605561 179.625571 179.666620 179.694949 179.704012 D36 -0.249329 -0.247336 -0.203210 -0.180224 -0.172753 D37 -0.017165 -0.029348 -0.050247 -0.060242 -0.062631 D38 -179.805485 -179.808414 -179.829699 -179.843614 -179.851405 D39 179.837122 179.843065 179.819053 179.814441 179.813639 D40 0.048802 0.063999 0.039602 0.031069 0.024865 D41 0.246496 0.231143 0.214466 0.195489 0.176486 D42 -179.519210 -179.518854 -179.533463 -179.554960 -179.577880 D43 -179.965013 -179.989565 179.994096 179.979028 179.965413 D44 0.269281 0.260438 0.246167 0.228580 0.211048 D45 -0.136383 -0.107679 -0.064471 -0.023370 0.016172 D46 -178.733843 -178.729995 -178.736031 -178.787873 -178.872804 D47 179.630104 179.642989 179.684242 179.727820 179.771238 D48 1.032643 1.020674 1.012682 0.963317 0.882261 51 52 53 54 55 Eigenvalues -- -0.836923 -0.836476 -0.835672 -0.834566 -0.833241 R1 1.499659 1.499659 1.499840 1.500192 1.500652 R2 1.395519 1.395191 1.394900 1.394716 1.394634 R3 1.398131 1.398212 1.398328 1.398415 1.398470 R4 1.526021 1.527746 1.530358 1.533652 1.537454 R5 2.030788 2.027946 2.025157 2.022772 2.021023 R6 1.087584 1.087759 1.087851 1.087837 1.087696 R7 1.533254 1.533181 1.533082 1.533005 1.532935 R8 1.092540 1.092895 1.093121 1.093145 1.092976 R9 1.091604 1.091733 1.091764 1.091767 1.091763 R10 1.092023 1.092039 1.092115 1.092186 1.092249 R11 1.093371 1.093485 1.093524 1.093484 1.093362 R12 1.091005 1.090533 1.090101 1.089757 1.089525 R13 1.391326 1.391533 1.391759 1.391949 1.392106 R14 1.084513 1.084514 1.084514 1.084519 1.084527 R15 1.389504 1.389409 1.389284 1.389164 1.389055 R16 1.083507 1.083501 1.083504 1.083509 1.083511 R17 1.393151 1.393282 1.393428 1.393525 1.393572 R18 1.083424 1.083429 1.083430 1.083429 1.083431 R19 1.387857 1.387765 1.387635 1.387544 1.387481 R20 1.083573 1.083578 1.083583 1.083588 1.083590 R21 1.083428 1.083582 1.083734 1.083832 1.083878 A1 119.548288 119.593792 119.602370 119.566802 119.494948 A2 121.814414 121.748968 121.726451 121.761969 121.845238 A3 118.628653 118.648738 118.662623 118.662332 118.650724 A4 116.622632 116.794824 117.005159 117.254825 117.515544 A5 109.684703 110.087201 110.449684 110.742969 110.926641 A6 109.564099 109.189357 108.786712 108.390162 108.041256 A7 108.327783 108.361804 108.460169 108.601136 108.776181 A8 110.026858 109.812083 109.574909 109.335456 109.124768 A9 101.544461 101.503585 101.433531 101.327376 101.197431 A10 112.320364 112.786839 113.295682 113.819411 114.339166 A11 109.685614 109.484930 109.300612 109.154366 109.038872 A12 108.341208 108.245524 108.149885 108.058326 107.970369 A13 109.887697 109.468272 109.043454 108.633170 108.296449 A14 109.968169 110.282389 110.538174 110.710297 110.777555 A15 106.455771 106.363342 106.268381 106.181191 106.092013 A16 110.061669 109.938439 109.812583 109.685011 109.567506 A17 111.398405 111.554715 111.722349 111.888767 112.034737 A18 111.713379 111.698223 111.690295 111.683206 111.690569 A19 107.613321 107.589339 107.563693 107.554543 107.563554 A20 108.031993 108.089362 108.125601 108.143848 108.137859 A21 107.864655 107.812217 107.765487 107.722372 107.680843 A22 120.857750 120.834899 120.813745 120.804002 120.803514 A23 119.458897 119.477428 119.500351 119.519938 119.536498 A24 119.683347 119.687667 119.685901 119.676057 119.659979 A25 120.005801 120.015564 120.026322 120.035331 120.041672 A26 119.805481 119.796415 119.787658 119.777449 119.769370 A27 120.188551 120.187803 120.185676 120.186706 120.188221 A28 119.628342 119.635065 119.640725 119.640195 119.635984 A29 120.221098 120.215315 120.210308 120.211213 120.210481 A30 120.150227 120.149205 120.148428 120.147840 120.152527 A31 120.248838 120.229189 120.210033 120.198983 120.194180 A32 120.005424 120.007371 120.009275 120.010638 120.013186 A33 119.745319 119.763003 119.780234 119.789883 119.792086 A34 120.629060 120.634632 120.644121 120.656102 120.670289 A35 119.804874 119.752636 119.690988 119.640524 119.599256 A36 119.558580 119.606344 119.658791 119.696902 119.723153 D1 128.854582 127.462541 125.404208 122.885127 120.330950 D2 -107.579053 -108.450446 -109.891886 -111.749946 -113.671677 D3 3.074059 2.166035 0.614576 -1.431016 -3.599305 D4 -50.060904 -51.462208 -53.517286 -56.015007 -58.557205 D5 73.505461 72.624806 71.186620 69.349920 67.440168 D6 -175.841427 -176.758714 -178.306917 179.668850 177.512541 D7 -178.481824 -178.436372 -178.366829 -178.276577 -178.206657 D8 1.545212 1.591750 1.654841 1.745497 1.827230 D9 0.468241 0.521724 0.587720 0.657679 0.717082 D10 -179.504723 -179.450153 -179.390609 -179.320247 -179.249032 D11 178.552587 178.515428 178.454040 178.377619 178.326835 D12 -2.447074 -2.407623 -2.447451 -2.550599 -2.658908 D13 -0.372541 -0.419157 -0.477269 -0.532143 -0.570391 D14 178.627798 178.657791 178.621240 178.539638 178.443865 D15 -59.999820 -53.999951 -47.999968 -41.999997 -36.000061 D16 62.509448 68.147352 73.815995 79.537934 85.371962 D17 178.330808 -176.302227 -170.896328 -165.403616 -159.781654 D18 175.738607 -178.961658 -173.700105 -168.423036 -163.045936 D19 -61.752125 -56.814356 -51.884142 -46.885105 -41.673914 D20 54.069235 58.736065 63.403535 68.173345 73.172471 D21 65.548603 70.983237 76.392071 81.838722 87.383064 D22 -171.942129 -166.869460 -161.791966 -156.623348 -151.244913 D23 -56.120769 -51.319039 -46.504289 -41.564897 -36.398528 D24 -177.648619 -176.960845 -176.442558 -176.133521 -175.997526 D25 -58.367676 -57.690898 -57.180666 -56.861446 -56.699309 D26 62.342323 63.050349 63.612292 63.987891 64.204581 D27 59.956442 60.882479 61.597766 62.039524 62.222348 D28 179.237386 -179.847574 -179.140342 -178.688401 -178.479435 D29 -60.052615 -59.106326 -58.347384 -57.839064 -57.575545 D30 -56.912318 -55.810061 -54.876114 -54.184853 -53.734916 D31 62.368626 63.459886 64.385778 65.087222 65.563301 D32 -176.921375 -175.798866 -174.821264 -174.063441 -173.532809 D33 -0.251323 -0.283771 -0.317172 -0.353245 -0.388127 D34 179.897062 179.885462 179.895854 179.906969 179.923485 D35 179.721580 179.688047 179.661118 179.624646 179.577945 D36 -0.130034 -0.142719 -0.125856 -0.115140 -0.110443 D37 -0.069158 -0.065674 -0.074039 -0.088283 -0.100250 D38 -179.859465 -179.831676 -179.807416 -179.773530 -179.735453 D39 179.781883 179.764424 179.712079 179.650428 179.586821 D40 -0.008425 -0.001579 -0.021298 -0.034819 -0.048382 D41 0.163440 0.166757 0.182975 0.212218 0.245208 D42 -179.600492 -179.592127 -179.570296 -179.531326 -179.485031 D43 179.953898 179.932917 179.916519 179.897668 179.880625 D44 0.189965 0.174032 0.163247 0.154123 0.150386 D45 0.060787 0.079376 0.096829 0.102565 0.094985 D46 -178.941998 -178.998915 -179.001968 -178.968696 -178.918056 D47 179.825335 179.838851 179.850667 179.846677 179.825822 D48 0.822550 0.760560 0.751869 0.775416 0.812780 56 57 58 59 60 Eigenvalues -- -0.831800 -0.830355 -0.829026 -0.827924 -0.827151 R1 1.501240 1.501903 1.502550 1.503110 1.503503 R2 1.394647 1.394763 1.394980 1.395239 1.395529 R3 1.398460 1.398409 1.398268 1.398127 1.397969 R4 1.541690 1.545887 1.549901 1.553191 1.555403 R5 2.019929 2.019687 2.020234 2.021712 2.023842 R6 1.087442 1.087076 1.086648 1.086175 1.085731 R7 1.532771 1.532584 1.532251 1.531850 1.531320 R8 1.092578 1.092045 1.091354 1.090685 1.090081 R9 1.091795 1.091852 1.092038 1.092310 1.092791 R10 1.092325 1.092376 1.092444 1.092475 1.092509 R11 1.093182 1.092931 1.092633 1.092299 1.091924 R12 1.089383 1.089360 1.089453 1.089646 1.089960 R13 1.392214 1.392283 1.392273 1.392264 1.392252 R14 1.084544 1.084563 1.084590 1.084615 1.084648 R15 1.388962 1.388891 1.388859 1.388824 1.388776 R16 1.083515 1.083518 1.083526 1.083528 1.083530 R17 1.393583 1.393546 1.393470 1.393395 1.393315 R18 1.083430 1.083430 1.083425 1.083424 1.083420 R19 1.387459 1.387468 1.387525 1.387565 1.387624 R20 1.083596 1.083599 1.083602 1.083605 1.083609 R21 1.083868 1.083800 1.083679 1.083510 1.083299 A1 119.385205 119.248696 119.092373 118.928636 118.765944 A2 121.972343 122.133771 122.314607 122.503510 122.692293 A3 118.632979 118.607345 118.581963 118.555536 118.527488 A4 117.755333 117.936791 118.060282 118.116029 118.103676 A5 111.005567 110.955763 110.795111 110.521710 110.191485 A6 107.757085 107.589752 107.551396 107.654821 107.896980 A7 108.974056 109.183173 109.373539 109.524499 109.600912 A8 108.955486 108.854579 108.824780 108.868642 108.956974 A9 101.063196 100.931066 100.802181 100.701559 100.640879 A10 114.837622 115.282887 115.702039 116.077735 116.433204 A11 108.980236 108.957312 108.990505 109.048265 109.135487 A12 107.855044 107.743252 107.579680 107.368759 107.082680 A13 108.048286 107.931305 107.954700 108.141893 108.477215 A14 110.734319 110.564898 110.267389 109.861378 109.367169 A15 106.018534 105.958583 105.911086 105.875343 105.838726 A16 109.460289 109.375550 109.301744 109.249219 109.211607 A17 112.153809 112.232838 112.272619 112.256046 112.204213 A18 111.711126 111.749456 111.816674 111.912060 112.028055 A19 107.583003 107.623753 107.671422 107.731704 107.796829 A20 108.115539 108.069583 107.999750 107.913369 107.801068 A21 107.648471 107.618174 107.603598 107.600221 107.617158 A22 120.812476 120.829704 120.852066 120.879369 120.911630 A23 119.544958 119.552122 119.552496 119.549393 119.544181 A24 119.642548 119.618138 119.595382 119.571152 119.544096 A25 120.043948 120.042620 120.037223 120.026045 120.012585 A26 119.760468 119.755582 119.751693 119.754544 119.747068 A27 120.194579 120.200495 120.209499 120.217559 120.238237 A28 119.626420 119.613717 119.598353 119.583912 119.565883 A29 120.215556 120.219878 120.229039 120.234324 120.251300 A30 120.156727 120.164785 120.170689 120.179522 120.180290 A31 120.200112 120.213522 120.235478 120.262844 120.298202 A32 120.011875 120.012180 120.008080 120.004508 120.001143 A33 119.787429 119.773643 119.755710 119.731809 119.699704 A34 120.679938 120.688546 120.690065 120.687208 120.678882 A35 119.574230 119.562630 119.559931 119.568545 119.587830 A36 119.737429 119.738699 119.738067 119.730243 119.716993 D1 117.706227 115.163826 112.927023 111.003920 109.288613 D2 -115.736065 -117.868290 -119.876788 -121.795859 -123.726530 D3 -5.932405 -8.330345 -10.584829 -12.696290 -14.730070 D4 -61.158458 -63.658414 -65.845524 -67.700060 -69.315637 D5 65.399250 63.309470 61.350665 59.500161 57.669220 D6 175.202910 172.847415 170.642624 168.599730 166.665680 D7 -178.140219 -178.065287 -177.995261 -177.915682 -177.805886 D8 1.909494 2.003664 2.091084 2.191018 2.305489 D9 0.762504 0.798698 0.823431 0.839943 0.857161 D10 -179.187783 -179.132351 -179.090223 -179.053358 -179.031463 D11 178.275813 178.220985 178.163186 178.091898 177.986891 D12 -2.781470 -2.939572 -3.096954 -3.273007 -3.485601 D13 -0.597108 -0.608520 -0.615368 -0.616703 -0.620529 D14 178.345608 178.230923 178.124492 178.018392 177.906978 D15 -30.000203 -24.000164 -18.000202 -12.000198 -6.000156 D16 91.347022 97.484002 103.832769 110.392776 117.169479 D17 -153.984160 -147.987967 -141.763564 -135.326274 -128.697574 D18 -157.536996 -151.815391 -145.872965 -139.675103 -133.267363 D19 -36.189771 -30.331225 -24.039994 -17.282130 -10.097729 D20 78.479047 84.196806 90.363673 96.998820 104.035218 D21 93.033900 98.857079 104.872095 111.092472 117.490052 D22 -145.618874 -139.658756 -133.294934 -126.514555 -119.340313 D23 -30.950057 -25.130724 -18.891267 -12.233604 -5.207367 D24 -175.940530 -175.930842 -175.884840 -175.748736 -175.617126 D25 -56.613681 -56.559331 -56.477688 -56.311638 -56.156326 D26 64.347279 64.445985 64.585369 64.803867 65.027593 D27 62.204969 62.032239 61.730752 61.382030 60.872481 D28 -178.468182 -178.596250 -178.862096 -179.180872 -179.666719 D29 -57.507222 -57.590934 -57.799039 -58.065367 -58.482800 D30 -53.496377 -53.438675 -53.537568 -53.732041 -54.119041 D31 65.830472 65.932836 65.869584 65.705057 65.341759 D32 -173.208568 -173.061848 -173.067359 -173.179438 -173.474322 D33 -0.414541 -0.440712 -0.458570 -0.469764 -0.480857 D34 179.949415 179.973682 179.998370 -179.975889 -179.953624 D35 179.535698 179.490292 179.455048 179.423514 179.407768 D36 -0.100346 -0.095314 -0.088012 -0.082612 -0.064999 D37 -0.112415 -0.121699 -0.128953 -0.138367 -0.146869 D38 -179.698858 -179.659503 -179.625991 -179.594709 -179.569601 D39 179.522035 179.462047 179.411996 179.365450 179.323282 D40 -0.064408 -0.075757 -0.085042 -0.090892 -0.099449 D41 0.275919 0.309752 0.334661 0.359017 0.380650 D42 -179.445499 -179.395395 -179.353517 -179.306853 -179.263626 D43 179.862609 179.847814 179.831997 179.815662 179.803798 D44 0.141190 0.142668 0.143819 0.149791 0.159523 D45 0.083961 0.060619 0.042913 0.024061 0.008778 D46 -178.857039 -178.776792 -178.694714 -178.608839 -178.516838 D47 179.806007 179.766470 179.731879 179.690844 179.654126 D48 0.865006 0.929059 0.994251 1.057944 1.128510 61 Eigenvalues -- -0.826777 R1 1.503924 R2 1.395872 R3 1.397760 R4 1.556094 R5 2.026469 R6 1.085371 R7 1.530646 R8 1.089487 R9 1.093513 R10 1.092509 R11 1.091566 R12 1.090325 R13 1.392164 R14 1.084680 R15 1.388777 R16 1.083533 R17 1.393223 R18 1.083419 R19 1.387701 R20 1.083603 R21 1.083045 A1 118.581246 A2 122.894556 A3 118.507175 A4 118.027963 A5 109.836640 A6 108.250942 A7 109.604905 A8 109.101638 A9 100.585815 A10 116.738534 A11 109.226949 A12 106.745614 A13 108.947612 A14 108.819076 A15 105.808439 A16 109.193936 A17 112.109880 A18 112.145399 A19 107.856284 A20 107.697395 A21 107.653845 A22 120.941033 A23 119.534287 A24 119.524573 A25 119.997053 A26 119.758760 A27 120.241890 A28 119.550650 A29 120.256121 A30 120.190497 A31 120.334198 A32 119.993655 A33 119.671078 A34 120.664533 A35 119.606536 A36 119.711103 D1 107.851361 D2 -125.555643 D3 -16.614094 D4 -70.623915 D5 55.969080 D6 164.910630 D7 -177.685915 D8 2.433900 D9 0.857194 D10 -179.022991 D11 177.862115 D12 -3.678141 D13 -0.614233 D14 177.845510 D15 -0.000143 D16 124.108495 D17 -121.923362 D18 -126.704792 D19 -2.596153 D20 111.371990 D21 124.043047 D22 -111.848314 D23 2.119829 D24 -175.522181 D25 -56.058233 D26 65.190016 D27 60.226841 D28 179.690790 D29 -59.060961 D30 -54.689455 D31 64.774494 D32 -173.977257 D33 -0.481921 D34 -179.932066 D35 179.398275 D36 -0.051870 D37 -0.150773 D38 -179.550681 D39 179.296689 D40 -0.103219 D41 0.390689 D42 -179.231916 D43 179.790998 D44 0.168392 D45 -0.002358 D46 -178.460500 D47 179.621464 D48 1.163322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214164 0.466319 -0.262700 2 6 0 0.610155 1.370539 0.871919 3 6 0 1.702487 0.868536 1.859964 4 6 0 2.288971 -0.519467 1.590963 5 1 0 2.979510 -0.779900 2.396511 6 1 0 1.517390 -1.290462 1.549182 7 1 0 2.844367 -0.556337 0.653422 8 6 0 -1.034119 -0.156614 -0.215750 9 6 0 -1.431112 -1.040383 -1.215485 10 6 0 -0.584744 -1.305374 -2.284196 11 6 0 0.658184 -0.679175 -2.348040 12 6 0 1.053469 0.197538 -1.347622 13 1 0 2.011254 0.697934 -1.419996 14 1 0 1.319101 -0.871131 -3.185021 15 1 0 -0.892397 -1.986838 -3.068259 16 1 0 -2.404870 -1.512412 -1.160452 17 1 0 -1.705207 0.052303 0.610401 18 1 0 2.514064 1.594472 1.896608 19 1 0 1.252479 0.874241 2.856574 20 35 0 1.130730 3.191349 0.150649 21 1 0 -0.284318 1.625888 1.431156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503924 0.000000 3 C 2.623469 1.556094 0.000000 4 C 2.951723 2.628226 1.530646 0.000000 5 H 4.033807 3.544377 2.153140 1.092509 0.000000 6 H 2.840351 2.891831 2.189091 1.091566 1.765342 7 H 2.966997 2.958428 2.188584 1.090325 1.762556 8 C 1.395872 2.493764 3.584485 3.799842 4.829245 9 C 2.425877 3.786367 4.787672 4.688979 5.706833 10 C 2.804210 4.306897 5.208779 4.888021 5.906695 11 C 2.420321 3.817299 4.603616 4.266230 5.282940 12 C 1.397760 2.549279 3.340669 3.267391 4.322447 13 H 2.150003 2.769178 3.298875 3.259611 4.205619 14 H 3.398473 4.688972 5.350262 4.886138 5.823983 15 H 3.887623 5.390237 6.258911 5.829462 6.805297 16 H 3.403038 4.640293 5.626918 5.530675 6.494621 17 H 2.148883 2.677133 3.720218 4.152334 5.082255 18 H 3.350356 2.173707 1.089487 2.147749 2.470665 19 H 3.312759 2.144235 1.093513 2.149072 2.435257 20 Br 2.904607 2.026469 2.940089 4.145622 4.922672 21 H 2.112400 1.085371 2.169067 3.354087 4.168009 6 7 8 9 10 6 H 0.000000 7 H 1.761305 0.000000 8 C 3.303149 3.994733 0.000000 9 C 4.049640 4.691144 1.392164 0.000000 10 C 4.371954 4.577058 2.408331 1.388777 0.000000 11 C 4.037356 3.715273 2.771934 2.403811 1.393223 12 C 3.289505 2.789233 2.400955 2.779038 2.412397 13 H 3.607442 2.562486 3.384488 3.861794 3.391061 14 H 4.756873 4.142363 3.855483 3.386944 2.150507 15 H 5.254786 5.464489 3.392140 2.149131 1.083419 16 H 4.772368 5.635486 2.147000 1.083533 2.149075 17 H 3.615170 4.590307 1.084680 2.145449 3.387834 18 H 3.071955 2.506111 4.485305 5.673799 5.957420 19 H 2.542713 3.071570 3.966152 5.239190 5.878234 20 Br 4.710841 4.151443 4.003707 5.131950 5.393685 21 H 3.430040 3.893025 2.540042 3.927957 4.741982 11 12 13 14 15 11 C 0.000000 12 C 1.387701 0.000000 13 H 2.142077 1.083045 0.000000 14 H 1.083603 2.142113 2.460966 0.000000 15 H 2.152440 3.393889 4.284386 2.479750 0.000000 16 H 3.389240 3.862521 4.945214 4.286966 2.480400 17 H 3.856559 3.386036 4.283857 4.940081 4.283841 18 H 5.160504 3.822276 3.472241 5.773222 7.005688 19 H 5.463908 4.262956 4.346938 6.289009 6.920254 20 Br 4.631166 3.348684 3.075608 5.259840 6.424020 21 H 4.525919 3.398744 3.776217 5.487727 5.802265 16 17 18 19 20 16 H 0.000000 17 H 2.464504 0.000000 18 H 6.572234 4.672779 0.000000 19 H 5.933701 3.803784 1.741225 0.000000 20 Br 6.028666 4.255293 2.740803 3.564525 0.000000 21 H 4.589346 2.273484 2.837001 2.226777 2.468345 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4439575 0.5873282 0.5023349 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -482.79908 -62.45349 -56.27322 -56.26943 -56.26938 Alpha occ. eigenvalues -- -10.24081 -10.19552 -10.18512 -10.18507 -10.18342 Alpha occ. eigenvalues -- -10.18296 -10.18241 -10.18173 -10.16647 -8.67185 Alpha occ. eigenvalues -- -6.50258 -6.49051 -6.49039 -2.61286 -2.60949 Alpha occ. eigenvalues -- -2.60940 -2.59980 -2.59979 -0.87766 -0.82775 Alpha occ. eigenvalues -- -0.76238 -0.75997 -0.75446 -0.67942 -0.62636 Alpha occ. eigenvalues -- -0.61986 -0.57717 -0.52236 -0.48811 -0.46738 Alpha occ. eigenvalues -- -0.45764 -0.45216 -0.43330 -0.43271 -0.39442 Alpha occ. eigenvalues -- -0.38368 -0.37906 -0.36324 -0.35750 -0.34968 Alpha occ. eigenvalues -- -0.33518 -0.28220 -0.27500 -0.26669 -0.25598 Alpha virt. eigenvalues -- -0.04761 -0.02382 -0.00689 -0.00324 0.00904 Alpha virt. eigenvalues -- 0.01433 0.02407 0.03230 0.03516 0.04304 Alpha virt. eigenvalues -- 0.05245 0.05489 0.05898 0.06236 0.06973 Alpha virt. eigenvalues -- 0.07907 0.08328 0.09146 0.09465 0.09657 Alpha virt. eigenvalues -- 0.10589 0.11250 0.11518 0.12624 0.12969 Alpha virt. eigenvalues -- 0.13601 0.14169 0.14470 0.14607 0.15394 Alpha virt. eigenvalues -- 0.15737 0.15876 0.17126 0.17738 0.18062 Alpha virt. eigenvalues -- 0.18659 0.19063 0.19463 0.19758 0.20018 Alpha virt. eigenvalues -- 0.20439 0.21417 0.22158 0.22325 0.22667 Alpha virt. eigenvalues -- 0.23037 0.23366 0.23737 0.24163 0.25093 Alpha virt. eigenvalues -- 0.25923 0.26551 0.27796 0.28415 0.28928 Alpha virt. eigenvalues -- 0.30230 0.31620 0.31735 0.32380 0.33106 Alpha virt. eigenvalues -- 0.33720 0.34414 0.36283 0.36891 0.39406 Alpha virt. eigenvalues -- 0.39528 0.39949 0.40883 0.42650 0.44719 Alpha virt. eigenvalues -- 0.47358 0.48833 0.49228 0.49553 0.50227 Alpha virt. eigenvalues -- 0.51036 0.51538 0.51871 0.52200 0.53235 Alpha virt. eigenvalues -- 0.54352 0.55153 0.55573 0.55906 0.57598 Alpha virt. eigenvalues -- 0.58767 0.59341 0.60426 0.61070 0.62319 Alpha virt. eigenvalues -- 0.63104 0.63345 0.63673 0.64659 0.65525 Alpha virt. eigenvalues -- 0.66976 0.67442 0.68179 0.68622 0.69664 Alpha virt. eigenvalues -- 0.70623 0.71239 0.72081 0.73524 0.73904 Alpha virt. eigenvalues -- 0.75684 0.76441 0.77174 0.77683 0.78557 Alpha virt. eigenvalues -- 0.80087 0.80640 0.81474 0.81971 0.82667 Alpha virt. eigenvalues -- 0.82901 0.83884 0.84986 0.86261 0.88681 Alpha virt. eigenvalues -- 0.89838 0.92664 0.94083 0.95756 0.97537 Alpha virt. eigenvalues -- 1.02798 1.03899 1.06216 1.06697 1.08239 Alpha virt. eigenvalues -- 1.10892 1.12135 1.15227 1.18395 1.19344 Alpha virt. eigenvalues -- 1.20588 1.21459 1.22524 1.23850 1.25551 Alpha virt. eigenvalues -- 1.25934 1.26793 1.30395 1.30743 1.32207 Alpha virt. eigenvalues -- 1.33143 1.33344 1.34477 1.35740 1.36598 Alpha virt. eigenvalues -- 1.40101 1.41335 1.41876 1.46884 1.50307 Alpha virt. eigenvalues -- 1.51624 1.52297 1.54356 1.55966 1.57435 Alpha virt. eigenvalues -- 1.60461 1.61600 1.62639 1.68062 1.71033 Alpha virt. eigenvalues -- 1.73295 1.77347 1.77691 1.79032 1.79288 Alpha virt. eigenvalues -- 1.85520 1.87928 1.89808 1.91337 1.92814 Alpha virt. eigenvalues -- 1.94117 1.95933 1.98072 1.99273 2.00351 Alpha virt. eigenvalues -- 2.02788 2.04405 2.08074 2.11643 2.13874 Alpha virt. eigenvalues -- 2.18442 2.19605 2.22128 2.22587 2.23455 Alpha virt. eigenvalues -- 2.28616 2.32313 2.32922 2.33677 2.34420 Alpha virt. eigenvalues -- 2.36219 2.37239 2.42953 2.46946 2.49185 Alpha virt. eigenvalues -- 2.52391 2.59299 2.64587 2.66238 2.66936 Alpha virt. eigenvalues -- 2.67670 2.72787 2.73980 2.75469 2.76573 Alpha virt. eigenvalues -- 2.78236 2.81371 2.83544 2.83900 2.84159 Alpha virt. eigenvalues -- 2.84939 2.86443 2.90096 2.90152 2.91964 Alpha virt. eigenvalues -- 2.96596 2.98942 3.03368 3.07220 3.11338 Alpha virt. eigenvalues -- 3.11864 3.13559 3.15657 3.16921 3.20849 Alpha virt. eigenvalues -- 3.22090 3.25253 3.27563 3.28200 3.29525 Alpha virt. eigenvalues -- 3.29994 3.30274 3.32368 3.34118 3.37569 Alpha virt. eigenvalues -- 3.38960 3.39466 3.42251 3.42902 3.46461 Alpha virt. eigenvalues -- 3.47378 3.48089 3.51677 3.53294 3.53524 Alpha virt. eigenvalues -- 3.56196 3.57512 3.58478 3.58896 3.60039 Alpha virt. eigenvalues -- 3.61357 3.64429 3.64757 3.66991 3.67858 Alpha virt. eigenvalues -- 3.69114 3.72550 3.74746 3.75528 3.76137 Alpha virt. eigenvalues -- 3.78631 3.81305 3.86235 3.89041 3.91659 Alpha virt. eigenvalues -- 3.92080 3.94263 3.95956 3.98103 3.99375 Alpha virt. eigenvalues -- 4.08244 4.12667 4.21703 4.24127 4.25051 Alpha virt. eigenvalues -- 4.27059 4.40616 4.45316 4.53347 4.58934 Alpha virt. eigenvalues -- 4.67978 4.82606 4.88912 5.29246 6.25519 Alpha virt. eigenvalues -- 6.26251 6.33046 6.38272 6.41310 6.90482 Alpha virt. eigenvalues -- 7.62485 7.66684 7.79623 23.65236 23.88038 Alpha virt. eigenvalues -- 23.93273 24.00198 24.01400 24.04267 24.08947 Alpha virt. eigenvalues -- 24.11006 24.15014 48.11205 289.83295 289.87377 Alpha virt. eigenvalues -- 290.034561020.94617 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.542169 -3.174314 0.454942 -0.304623 0.010011 -0.004010 2 C -3.174314 8.363785 -0.556783 0.290478 0.001817 0.004234 3 C 0.454942 -0.556783 5.767887 -0.100245 -0.007296 -0.066880 4 C -0.304623 0.290478 -0.100245 5.359764 0.371275 0.445587 5 H 0.010011 0.001817 -0.007296 0.371275 0.573144 -0.028110 6 H -0.004010 0.004234 -0.066880 0.445587 -0.028110 0.553268 7 H -0.020366 0.006962 -0.051858 0.429630 -0.028570 -0.032021 8 C -1.186487 0.373059 -0.086847 0.125869 -0.000313 -0.009188 9 C 0.594211 -0.411555 0.024269 -0.002600 -0.000037 -0.008420 10 C -0.881692 0.082343 -0.002146 0.004825 0.000013 0.001446 11 C 0.287479 -0.282807 0.043289 -0.033370 0.000538 0.002553 12 C -1.471709 1.024200 0.097386 -0.122560 0.001787 0.015911 13 H -0.008455 -0.006296 0.018678 -0.011143 0.000072 0.000161 14 H 0.038445 0.000725 0.000511 -0.000220 -0.000001 -0.000012 15 H -0.001562 0.001002 -0.000143 -0.000012 -0.000000 0.000002 16 H 0.012276 0.002591 0.000903 -0.000282 0.000000 -0.000011 17 H -0.099994 0.005562 0.000150 -0.000040 -0.000008 -0.000046 18 H 0.040394 -0.053325 0.419605 -0.038391 -0.005545 0.007211 19 H -0.010135 -0.032565 0.423103 -0.038576 -0.006964 -0.005651 20 Br -0.110412 0.302611 -0.106829 0.017653 -0.000915 -0.001016 21 H -0.224001 0.452860 -0.027220 0.015192 -0.000201 -0.000257 7 8 9 10 11 12 1 C -0.020366 -1.186487 0.594211 -0.881692 0.287479 -1.471709 2 C 0.006962 0.373059 -0.411555 0.082343 -0.282807 1.024200 3 C -0.051858 -0.086847 0.024269 -0.002146 0.043289 0.097386 4 C 0.429630 0.125869 -0.002600 0.004825 -0.033370 -0.122560 5 H -0.028570 -0.000313 -0.000037 0.000013 0.000538 0.001787 6 H -0.032021 -0.009188 -0.008420 0.001446 0.002553 0.015911 7 H 0.563292 -0.001410 -0.000139 0.000005 -0.001840 0.017148 8 C -0.001410 9.304276 -0.312343 0.408163 -0.991955 -1.828645 9 C -0.000139 -0.312343 5.842600 0.185568 0.474453 -0.592810 10 C 0.000005 0.408163 0.185568 5.390857 0.168085 0.419108 11 C -0.001840 -0.991955 0.474453 0.168085 6.008113 0.184347 12 C 0.017148 -1.828645 -0.592810 0.419108 0.184347 8.794379 13 H -0.001023 0.051861 -0.012246 0.015395 -0.104374 0.396023 14 H -0.000014 -0.002512 0.022935 -0.078075 0.426618 -0.072556 15 H -0.000000 0.021278 -0.067494 0.431520 -0.077668 0.029877 16 H 0.000001 -0.037667 0.407640 -0.062746 0.022847 -0.008885 17 H -0.000029 0.440509 -0.033100 0.025036 -0.006284 -0.005581 18 H -0.006998 -0.004642 0.000949 -0.000656 -0.000806 -0.007560 19 H 0.007847 0.012918 -0.002786 -0.000142 -0.000343 -0.014476 20 Br 0.000089 -0.051379 -0.022452 0.000581 0.009387 0.050503 21 H -0.000575 0.235788 0.025328 0.002011 -0.011281 -0.149337 13 14 15 16 17 18 1 C -0.008455 0.038445 -0.001562 0.012276 -0.099994 0.040394 2 C -0.006296 0.000725 0.001002 0.002591 0.005562 -0.053325 3 C 0.018678 0.000511 -0.000143 0.000903 0.000150 0.419605 4 C -0.011143 -0.000220 -0.000012 -0.000282 -0.000040 -0.038391 5 H 0.000072 -0.000001 -0.000000 0.000000 -0.000008 -0.005545 6 H 0.000161 -0.000012 0.000002 -0.000011 -0.000046 0.007211 7 H -0.001023 -0.000014 -0.000000 0.000001 -0.000029 -0.006998 8 C 0.051861 -0.002512 0.021278 -0.037667 0.440509 -0.004642 9 C -0.012246 0.022935 -0.067494 0.407640 -0.033100 0.000949 10 C 0.015395 -0.078075 0.431520 -0.062746 0.025036 -0.000656 11 C -0.104374 0.426618 -0.077668 0.022847 -0.006284 -0.000806 12 C 0.396023 -0.072556 0.029877 -0.008885 -0.005581 -0.007560 13 H 0.558213 -0.005572 -0.000416 0.000094 -0.000374 -0.000437 14 H -0.005572 0.588445 -0.005521 -0.000420 0.000103 -0.000003 15 H -0.000416 -0.005521 0.589404 -0.005687 -0.000426 0.000000 16 H 0.000094 -0.000420 -0.005687 0.589610 -0.006302 -0.000001 17 H -0.000374 0.000103 -0.000426 -0.006302 0.591549 -0.000029 18 H -0.000437 -0.000003 0.000000 -0.000001 -0.000029 0.558233 19 H -0.000187 -0.000001 0.000000 -0.000003 -0.000160 -0.037361 20 Br 0.002308 0.000356 -0.000107 -0.000006 0.001261 -0.005473 21 H 0.000013 0.000028 -0.000005 -0.000086 0.007430 0.004094 19 20 21 1 C -0.010135 -0.110412 -0.224001 2 C -0.032565 0.302611 0.452860 3 C 0.423103 -0.106829 -0.027220 4 C -0.038576 0.017653 0.015192 5 H -0.006964 -0.000915 -0.000201 6 H -0.005651 -0.001016 -0.000257 7 H 0.007847 0.000089 -0.000575 8 C 0.012918 -0.051379 0.235788 9 C -0.002786 -0.022452 0.025328 10 C -0.000142 0.000581 0.002011 11 C -0.000343 0.009387 -0.011281 12 C -0.014476 0.050503 -0.149337 13 H -0.000187 0.002308 0.000013 14 H -0.000001 0.000356 0.000028 15 H 0.000000 -0.000107 -0.000005 16 H -0.000003 -0.000006 -0.000086 17 H -0.000160 0.001261 0.007430 18 H -0.037361 -0.005473 0.004094 19 H 0.602392 0.008809 -0.016263 20 Br 0.008809 35.031085 -0.031941 21 H -0.016263 -0.031941 0.592555 Mulliken charges: 1 1 C 1.517832 2 C -0.394587 3 C -0.244476 4 C -0.408210 5 H 0.119304 6 H 0.125250 7 H 0.119868 8 C -0.460334 9 C -0.111970 10 C -0.109500 11 C -0.116981 12 C -0.756549 13 H 0.107705 14 H 0.086743 15 H 0.085960 16 H 0.086133 17 H 0.080774 18 H 0.130741 19 H 0.110541 20 Br -0.094113 21 H 0.125868 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.517832 2 C -0.268719 3 C -0.003194 4 C -0.043788 8 C -0.379560 9 C -0.025837 10 C -0.023540 11 C -0.030239 12 C -0.648844 20 Br -0.094113 Electronic spatial extent (au): = 2849.5673 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3651 Y= -2.3331 Z= 0.6089 Tot= 2.4388 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.8703 YY= -82.9206 ZZ= -69.4115 XY= -0.3994 XZ= -0.9471 YZ= 2.9178 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5305 YY= -8.5198 ZZ= 4.9893 XY= -0.3994 XZ= -0.9471 YZ= 2.9178 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -138.9636 YYY= -184.0745 ZZZ= 34.3204 XYY= -56.4706 XXY= -59.1014 XXZ= 12.3840 XZZ= -39.8993 YZZ= -62.1707 YYZ= 6.3837 XYZ= -4.6219 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -826.8537 YYYY= -1567.3313 ZZZZ= -904.6946 XXXY= -257.0525 XXXZ= -166.2063 YYYX= -272.6412 YYYZ= -192.6456 ZZZX= -175.3512 ZZZY= -138.9318 XXYY= -399.1549 XXZZ= -282.6201 YYZZ= -401.9387 XXYZ= -52.9317 YYXZ= -57.4918 ZZXY= -85.4304 N-N= 7.446590766844D+02 E-N=-8.453326616881D+03 KE= 2.919404021012D+03 B after Tr= 0.324078 -0.920165 -0.326736 Rot= 0.858827 -0.351156 0.003081 -0.372955 Ang= -61.63 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 C,1,B7,2,A6,3,D5,0 C,8,B8,1,A7,2,D6,0 C,9,B9,8,A8,1,D7,0 C,10,B10,9,A9,8,D8,0 C,1,B11,8,A10,9,D9,0 H,12,B12,1,A11,8,D10,0 H,11,B13,12,A12,1,D11,0 H,10,B14,9,A13,8,D12,0 H,9,B15,10,A14,11,D13,0 H,8,B16,9,A15,10,D14,0 H,3,B17,4,A16,5,D15,0 H,3,B18,4,A17,5,D16,0 Br,2,B19,1,A18,8,D17,0 H,2,B20,1,A19,8,D18,0 Variables: B1=1.50392371 B2=1.55609388 B3=1.53064617 B4=1.09250903 B5=1.09156588 B6=1.09032496 B7=1.39587195 B8=1.39216446 B9=1.38877738 B10=1.39322336 B11=1.39775968 B12=1.08304459 B13=1.08360315 B14=1.08341922 B15=1.08353303 B16=1.08468004 B17=1.0894873 B18=1.09351327 B19=2.02646869 B20=1.0853714 A1=118.02796287 A2=116.73853439 A3=109.19393562 A4=112.10988005 A5=112.14539892 A6=118.58124562 A7=120.94103297 A8=119.99705333 A9=119.55065036 A10=118.50717535 A11=119.60653614 A12=119.67107781 A13=120.25612116 A14=120.24189043 A15=119.52457257 A16=108.94761237 A17=108.81907559 A18=109.83663966 A19=108.25094214 D1=-0.00014332 D2=-175.52218146 D3=-56.05823264 D4=65.19001579 D5=107.85136067 D6=-177.68591501 D7=-0.48192117 D8=-0.15077284 D9=0.85719365 D10=177.84551039 D11=179.62146361 D12=-179.55068093 D13=179.29668888 D14=179.39827547 D15=60.22684139 D16=-54.68945474 D17=-125.55564334 D18=-16.61409428 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Scan\RB3LYP\6-311+G(2d,p)\C9H11Br1\ESSELMAN\10-Au g-2025\0\\#N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY\\C9H11Br 1-bromo-1-phenylpropane\\0,1\C,0.2141637006,0.4663185231,-0.262700248 6\C,0.610155342,1.3705394522,0.8719193657\C,1.7024871006,0.8685363797, 1.859964098\C,2.2889710303,-0.519466795,1.5909631747\H,2.9795098747,-0 .7798995427,2.3965107391\H,1.5173901256,-1.2904618136,1.5491821765\H,2 .8443672129,-0.5563369258,0.6534216042\C,-1.0341189949,-0.1566136528,- 0.2157500805\C,-1.4311117814,-1.040383312,-1.2154849423\C,-0.584744129 5,-1.3053741311,-2.284196448\C,0.6581840822,-0.679175419,-2.3480397596 \C,1.0534692394,0.1975384529,-1.3476221826\H,2.0112539916,0.6979343242 ,-1.4199956357\H,1.3191009864,-0.8711306442,-3.1850211371\H,-0.8923965 226,-1.9868380696,-3.0682590132\H,-2.4048695038,-1.5124120207,-1.16045 19825\H,-1.7052066129,0.0523025534,0.6104013676\H,2.514063886,1.594472 2541,1.8966083879\H,1.2524786428,0.8742411912,2.856573912\Br,1.1307299 548,3.1913487501,0.1506490101\H,-0.2843182646,1.6258876935,1.431155745 7\\Version=ES64L-G16RevC.01\HF=-2923.8267776,-2923.8268289,-2923.82728 26,-2923.8280717,-2923.8291031,-2923.8302608,-2923.8314305,-2923.83249 3,-2923.8333462,-2923.8339109,-2923.8341351,-2923.8340008,-2923.833527 9,-2923.8327627,-2923.8317955,-2923.8307494,-2923.8298125,-2923.829024 2,-2923.8282876,-2923.8277425,-2923.8274936,-2923.8275959,-2923.82806, -2923.8288581,-2923.8299273,-2923.8311833,-2923.832524,-2923.8338382,- 2923.8350205,-2923.8359789,-2923.836644,-2923.8369711,-2923.8369524,-2 923.8366086,-2923.8359853,-2923.8351551,-2923.834215,-2923.8332792,-29 23.8324593,-2923.8318605,-2923.8315606,-2923.8315971,-2923.8319672,-29 23.8326211,-2923.8334716,-2923.8344146,-2923.8353384,-2923.8361367,-29 23.8367146,-2923.8369949,-2923.8369229,-2923.8364764,-2923.835672,-292 3.8345665,-2923.8332409,-2923.8318,-2923.8303551,-2923.8290257,-2923.8 279238,-2923.827151,-2923.826777\RMSD=3.864e-09,7.657e-09,4.967e-09,3. 583e-09,8.909e-09,7.038e-09,3.635e-09,4.550e-09,9.004e-09,4.443e-09,3. 080e-09,6.689e-09,5.784e-09,6.020e-09,8.174e-09,6.913e-09,5.801e-09,2. 019e-09,3.604e-09,2.738e-09,6.262e-09,4.296e-09,9.809e-09,3.900e-09,4. 402e-09,7.614e-09,5.177e-09,6.818e-09,2.925e-09,4.192e-09,4.530e-09,3. 235e-09,9.929e-09,3.210e-09,4.838e-09,4.504e-09,7.131e-09,4.954e-09,9. 452e-09,4.101e-09,6.459e-09,5.727e-09,3.601e-09,8.933e-09,4.453e-09,3. 894e-09,3.920e-09,9.990e-09,5.317e-09,5.619e-09,9.286e-09,5.984e-09,2. 757e-09,5.349e-09,4.125e-09,5.146e-09,8.708e-09,7.128e-09,5.797e-09,7. 257e-09,9.328e-09\PG=C01 [X(C9H11Br1)]\\@ The archive entry for this job was punched. WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Job cpu time: 1 days 20 hours 18 minutes 42.2 seconds. Elapsed time: 0 days 2 hours 47 minutes 58.5 seconds. File lengths (MBytes): RWF= 91 Int= 0 D2E= 0 Chk= 19 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 10 09:55:57 2025.