Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/261949/Gau-945274.inp" -scrdir="/scratch/webmo-1704971/261949/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 945276. 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 13-May-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- C8H7OBr 2'-bromoacetophenone ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 Br 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 1 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.51282 B2 1.52077 B3 1.40682 B4 1.38169 B5 1.39072 B6 1.38603 B7 1.40318 B8 1.92918 B9 1.08111 B10 1.08339 B11 1.08293 B12 1.08156 B13 1.21858 B14 1.08934 B15 1.0932 B16 1.09226 A1 122.9688 A2 114.04948 A3 122.72206 A4 119.41526 A5 119.64616 A6 116.42544 A7 125.17343 A8 119.3378 A9 120.80388 A10 120.56354 A11 120.77055 A12 118.95095 A13 107.54498 A14 111.59652 A15 111.00826 D1 174.99621 D2 179.88739 D3 -0.00884 D4 -0.12985 D5 0.01576 D6 179.55319 D7 179.83905 D8 179.92361 D9 -179.88612 D10 179.83856 D11 179.30746 D12 -175.59576 D13 -54.76379 D14 64.5759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5128 estimate D2E/DX2 ! ! R2 R(1,15) 1.0893 estimate D2E/DX2 ! ! R3 R(1,16) 1.0932 estimate D2E/DX2 ! ! R4 R(1,17) 1.0923 estimate D2E/DX2 ! ! R5 R(2,3) 1.5208 estimate D2E/DX2 ! ! R6 R(2,14) 1.2186 estimate D2E/DX2 ! ! R7 R(3,4) 1.4068 estimate D2E/DX2 ! ! R8 R(3,8) 1.4032 estimate D2E/DX2 ! ! R9 R(4,5) 1.3817 estimate D2E/DX2 ! ! R10 R(4,13) 1.0816 estimate D2E/DX2 ! ! R11 R(5,6) 1.3907 estimate D2E/DX2 ! ! R12 R(5,12) 1.0829 estimate D2E/DX2 ! ! R13 R(6,7) 1.386 estimate D2E/DX2 ! ! R14 R(6,11) 1.0834 estimate D2E/DX2 ! ! R15 R(7,8) 1.3931 estimate D2E/DX2 ! ! R16 R(7,10) 1.0811 estimate D2E/DX2 ! ! R17 R(8,9) 1.9292 estimate D2E/DX2 ! ! A1 A(2,1,15) 107.545 estimate D2E/DX2 ! ! A2 A(2,1,16) 111.5965 estimate D2E/DX2 ! ! A3 A(2,1,17) 111.0083 estimate D2E/DX2 ! ! A4 A(15,1,16) 110.0853 estimate D2E/DX2 ! ! A5 A(15,1,17) 109.5523 estimate D2E/DX2 ! ! A6 A(16,1,17) 107.0587 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.9688 estimate D2E/DX2 ! ! A8 A(1,2,14) 118.9509 estimate D2E/DX2 ! ! A9 A(3,2,14) 118.0768 estimate D2E/DX2 ! ! A10 A(2,3,4) 114.0495 estimate D2E/DX2 ! ! A11 A(2,3,8) 129.5249 estimate D2E/DX2 ! ! A12 A(4,3,8) 116.4254 estimate D2E/DX2 ! ! A13 A(3,4,5) 122.7221 estimate D2E/DX2 ! ! A14 A(3,4,13) 116.5072 estimate D2E/DX2 ! ! A15 A(5,4,13) 120.7706 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.4153 estimate D2E/DX2 ! ! A17 A(4,5,12) 120.0208 estimate D2E/DX2 ! ! A18 A(6,5,12) 120.5635 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.6462 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.8039 estimate D2E/DX2 ! ! A21 A(7,6,11) 119.5499 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.4414 estimate D2E/DX2 ! ! A23 A(6,7,10) 120.2207 estimate D2E/DX2 ! ! A24 A(8,7,10) 119.3378 estimate D2E/DX2 ! ! A25 A(3,8,7) 121.3491 estimate D2E/DX2 ! ! A26 A(3,8,9) 125.1734 estimate D2E/DX2 ! ! A27 A(7,8,9) 113.4753 estimate D2E/DX2 ! ! D1 D(15,1,2,3) -175.5958 estimate D2E/DX2 ! ! D2 D(15,1,2,14) 3.7117 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -54.7638 estimate D2E/DX2 ! ! D4 D(16,1,2,14) 124.5437 estimate D2E/DX2 ! ! D5 D(17,1,2,3) 64.5759 estimate D2E/DX2 ! ! D6 D(17,1,2,14) -116.1166 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 174.9962 estimate D2E/DX2 ! ! D8 D(1,2,3,8) -5.1528 estimate D2E/DX2 ! ! D9 D(14,2,3,4) -4.317 estimate D2E/DX2 ! ! D10 D(14,2,3,8) 175.534 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 179.8874 estimate D2E/DX2 ! ! D12 D(2,3,4,13) 0.0339 estimate D2E/DX2 ! ! D13 D(8,3,4,5) 0.0158 estimate D2E/DX2 ! ! D14 D(8,3,4,13) -179.8377 estimate D2E/DX2 ! ! D15 D(2,3,8,7) -179.731 estimate D2E/DX2 ! ! D16 D(2,3,8,9) -0.2948 estimate D2E/DX2 ! ! D17 D(4,3,8,7) 0.117 estimate D2E/DX2 ! ! D18 D(4,3,8,9) 179.5532 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -0.0088 estimate D2E/DX2 ! ! D20 D(3,4,5,12) 179.7488 estimate D2E/DX2 ! ! D21 D(13,4,5,6) 179.8386 estimate D2E/DX2 ! ! D22 D(13,4,5,12) -0.4038 estimate D2E/DX2 ! ! D23 D(4,5,6,7) -0.1299 estimate D2E/DX2 ! ! D24 D(4,5,6,11) 179.9236 estimate D2E/DX2 ! ! D25 D(12,5,6,7) -179.8861 estimate D2E/DX2 ! ! D26 D(12,5,6,11) 0.1673 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 0.2619 estimate D2E/DX2 ! ! D28 D(5,6,7,10) -179.8368 estimate D2E/DX2 ! ! D29 D(11,6,7,8) -179.7909 estimate D2E/DX2 ! ! D30 D(11,6,7,10) 0.1104 estimate D2E/DX2 ! ! D31 D(6,7,8,3) -0.2588 estimate D2E/DX2 ! ! D32 D(6,7,8,9) -179.7563 estimate D2E/DX2 ! ! D33 D(10,7,8,3) 179.839 estimate D2E/DX2 ! ! D34 D(10,7,8,9) 0.3415 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 88 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.512819 3 6 0 1.275874 0.000000 2.340393 4 6 0 1.060420 0.112053 3.726091 5 6 0 2.093302 0.127949 4.643675 6 6 0 3.406301 0.029885 4.195892 7 6 0 3.660900 -0.084980 2.838293 8 6 0 2.611687 -0.097208 1.921970 9 35 0 3.192686 -0.272411 0.090716 10 1 0 4.677879 -0.164458 2.480181 11 1 0 4.233406 0.041285 4.895540 12 1 0 1.877471 0.220118 5.700874 13 1 0 0.031122 0.184334 4.050277 14 8 0 -1.066222 0.012888 2.102685 15 1 0 -1.035595 0.079762 -0.328386 16 1 0 0.586445 0.830224 -0.402374 17 1 0 0.437754 -0.920908 -0.391578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512819 0.000000 3 C 2.665576 1.520767 0.000000 4 C 3.875668 2.456750 1.406817 0.000000 5 C 5.095292 3.768361 2.447380 1.381686 0.000000 6 C 5.404562 4.336203 2.825330 2.393871 1.390717 7 C 4.633068 3.894392 2.437924 2.754905 2.400439 8 C 3.244122 2.645329 1.403184 2.388529 2.779766 9 Br 3.205571 3.505686 2.968068 4.232059 4.700891 10 H 5.297254 4.779685 3.408846 3.835982 3.383231 11 H 6.472228 5.419062 3.908641 3.382374 2.156616 12 H 6.006107 4.594906 3.420995 2.139864 1.082935 13 H 4.054589 2.544335 2.122990 1.081562 2.146599 14 O 2.357600 1.218580 2.354162 2.677291 4.056163 15 H 1.089338 2.113966 3.531519 4.564329 5.874837 16 H 1.093204 2.168214 2.947432 4.217184 5.312854 17 H 1.092261 2.160192 3.002363 4.290679 5.403214 6 7 8 9 10 6 C 0.000000 7 C 1.386033 0.000000 8 C 2.412111 1.393070 0.000000 9 Br 4.121830 2.793481 1.929184 0.000000 10 H 2.144375 1.081114 2.141324 2.815492 0.000000 11 H 1.083393 2.139152 3.389877 4.926240 2.464517 12 H 2.153713 3.386454 3.862626 5.783274 4.285212 13 H 3.381847 3.836238 3.356824 5.087458 4.917236 14 O 4.938143 4.785015 3.683991 4.718868 5.759223 15 H 6.340506 5.666750 4.289299 4.263571 6.371144 16 H 5.453088 4.559801 3.219365 2.872531 5.102778 17 H 5.546274 4.638913 3.279783 2.871029 5.176667 11 12 13 14 15 11 H 0.000000 12 H 2.496191 0.000000 13 H 4.288837 2.476845 0.000000 14 O 5.990567 4.653519 2.242023 0.000000 15 H 7.419787 6.697584 4.507938 2.432183 0.000000 16 H 6.480018 6.268063 4.533393 3.110412 1.788766 17 H 6.579240 6.363388 4.595322 3.058638 1.782159 16 17 16 H 0.000000 17 H 1.757467 0.000000 Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783356 2.502784 0.095326 2 6 0 -0.616767 1.939085 -0.007231 3 6 0 -0.911008 0.447089 0.002918 4 6 0 -2.282347 0.133209 0.009435 5 6 0 -2.751033 -1.166536 0.016703 6 6 0 -1.843132 -2.220011 0.017532 7 6 0 -0.483096 -1.952982 0.008342 8 6 0 -0.021917 -0.638472 0.003795 9 35 0 1.902123 -0.499140 -0.016454 10 1 0 0.230848 -2.764824 0.006239 11 1 0 -2.185822 -3.247754 0.024409 12 1 0 -3.816849 -1.358120 0.025658 13 1 0 -2.968854 0.968956 0.006027 14 8 0 -1.557930 2.708722 -0.089743 15 1 0 0.697864 3.587703 0.143284 16 1 0 1.304284 2.127761 0.980248 17 1 0 1.383335 2.221410 -0.772941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1829154 0.8725376 0.5040079 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 731.1009822409 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.28D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2958.53973561 A.U. after 14 cycles NFock= 14 Conv=0.98D-08 -V/T= 2.0015 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.83100 -62.48530 -56.30518 -56.30129 -56.30104 Alpha occ. eigenvalues -- -19.12030 -10.27737 -10.25616 -10.21276 -10.20236 Alpha occ. eigenvalues -- -10.20096 -10.19541 -10.19431 -10.17657 -8.70368 Alpha occ. eigenvalues -- -6.53482 -6.52240 -6.52170 -2.64519 -2.64166 Alpha occ. eigenvalues -- -2.64121 -2.63128 -2.63124 -1.05562 -0.89597 Alpha occ. eigenvalues -- -0.82355 -0.78781 -0.75118 -0.74383 -0.64725 Alpha occ. eigenvalues -- -0.62470 -0.57084 -0.52219 -0.49566 -0.47777 Alpha occ. eigenvalues -- -0.46081 -0.45534 -0.43958 -0.43158 -0.40982 Alpha occ. eigenvalues -- -0.40601 -0.38021 -0.37270 -0.36825 -0.33159 Alpha occ. eigenvalues -- -0.30159 -0.28120 -0.26867 -0.26512 Alpha virt. eigenvalues -- -0.07825 -0.03814 -0.03034 -0.00498 0.00938 Alpha virt. eigenvalues -- 0.01169 0.01773 0.03356 0.03765 0.03949 Alpha virt. eigenvalues -- 0.04892 0.05973 0.06062 0.06557 0.06848 Alpha virt. eigenvalues -- 0.07969 0.09429 0.09669 0.09921 0.10233 Alpha virt. eigenvalues -- 0.10573 0.11891 0.12601 0.12984 0.13876 Alpha virt. eigenvalues -- 0.14936 0.15091 0.15172 0.16129 0.16417 Alpha virt. eigenvalues -- 0.16732 0.18076 0.18629 0.18779 0.19325 Alpha virt. eigenvalues -- 0.19845 0.20260 0.20322 0.20873 0.21730 Alpha virt. eigenvalues -- 0.22587 0.22995 0.23740 0.24162 0.25353 Alpha virt. eigenvalues -- 0.26258 0.26555 0.27261 0.27608 0.29326 Alpha virt. eigenvalues -- 0.29698 0.29896 0.31078 0.31953 0.33078 Alpha virt. eigenvalues -- 0.33930 0.34115 0.34595 0.36334 0.37429 Alpha virt. eigenvalues -- 0.39409 0.41236 0.42169 0.42998 0.43983 Alpha virt. eigenvalues -- 0.45466 0.46030 0.49199 0.49576 0.50493 Alpha virt. eigenvalues -- 0.50691 0.51316 0.51986 0.53802 0.54037 Alpha virt. eigenvalues -- 0.55438 0.56516 0.57050 0.57411 0.58202 Alpha virt. eigenvalues -- 0.59178 0.60112 0.60644 0.61346 0.63055 Alpha virt. eigenvalues -- 0.63472 0.63968 0.64309 0.65372 0.68330 Alpha virt. eigenvalues -- 0.68702 0.69962 0.70596 0.71549 0.72173 Alpha virt. eigenvalues -- 0.72933 0.73616 0.76534 0.78023 0.78411 Alpha virt. eigenvalues -- 0.79462 0.79892 0.79952 0.81762 0.82851 Alpha virt. eigenvalues -- 0.83292 0.84758 0.86042 0.87127 0.89238 Alpha virt. eigenvalues -- 0.93505 0.94519 0.98766 1.00668 1.02766 Alpha virt. eigenvalues -- 1.05466 1.05805 1.07814 1.09505 1.10147 Alpha virt. eigenvalues -- 1.11270 1.11636 1.13376 1.14287 1.16119 Alpha virt. eigenvalues -- 1.18339 1.20005 1.21071 1.23589 1.24407 Alpha virt. eigenvalues -- 1.27434 1.28509 1.29211 1.29985 1.31973 Alpha virt. eigenvalues -- 1.32576 1.33716 1.34005 1.35426 1.40544 Alpha virt. eigenvalues -- 1.44792 1.47715 1.47999 1.49911 1.53458 Alpha virt. eigenvalues -- 1.54175 1.56565 1.59278 1.61792 1.64318 Alpha virt. eigenvalues -- 1.66883 1.67212 1.70323 1.75285 1.77395 Alpha virt. eigenvalues -- 1.79581 1.81325 1.83487 1.85317 1.86213 Alpha virt. eigenvalues -- 1.89633 1.92903 1.93822 1.96533 1.97136 Alpha virt. eigenvalues -- 2.00051 2.02187 2.13062 2.13390 2.15602 Alpha virt. eigenvalues -- 2.21918 2.22335 2.22817 2.23716 2.29087 Alpha virt. eigenvalues -- 2.32998 2.36463 2.36957 2.37303 2.45850 Alpha virt. eigenvalues -- 2.50848 2.55314 2.60052 2.61000 2.61545 Alpha virt. eigenvalues -- 2.63490 2.65192 2.66329 2.73067 2.74356 Alpha virt. eigenvalues -- 2.75255 2.77043 2.78607 2.81521 2.82605 Alpha virt. eigenvalues -- 2.84802 2.86614 2.92182 2.93779 3.01377 Alpha virt. eigenvalues -- 3.03354 3.05323 3.06148 3.09990 3.10962 Alpha virt. eigenvalues -- 3.12888 3.16262 3.17904 3.19122 3.26243 Alpha virt. eigenvalues -- 3.27459 3.28303 3.29562 3.32307 3.33304 Alpha virt. eigenvalues -- 3.35162 3.35702 3.38588 3.40648 3.42995 Alpha virt. eigenvalues -- 3.45120 3.46861 3.47394 3.50249 3.52198 Alpha virt. eigenvalues -- 3.55366 3.55827 3.56490 3.58376 3.59067 Alpha virt. eigenvalues -- 3.63165 3.64978 3.67048 3.67085 3.68601 Alpha virt. eigenvalues -- 3.73036 3.75324 3.75708 3.80545 3.81841 Alpha virt. eigenvalues -- 3.86598 3.87544 3.91639 3.92921 3.95496 Alpha virt. eigenvalues -- 3.99414 4.03441 4.09958 4.12562 4.19515 Alpha virt. eigenvalues -- 4.29434 4.37653 4.45096 4.57467 4.62651 Alpha virt. eigenvalues -- 4.76420 4.86495 5.07168 5.25385 5.40751 Alpha virt. eigenvalues -- 6.01875 6.20172 6.23891 6.29023 6.42032 Alpha virt. eigenvalues -- 6.47888 6.81110 6.88484 6.99736 7.03700 Alpha virt. eigenvalues -- 7.24138 7.29179 7.56327 7.71554 7.89648 Alpha virt. eigenvalues -- 23.60835 23.90971 23.97949 24.00569 24.04730 Alpha virt. eigenvalues -- 24.08853 24.12743 24.17036 48.13768 50.03630 Alpha virt. eigenvalues -- 289.77108 289.91911 290.115041020.98500 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.751943 -0.189265 0.117848 -0.014275 -0.023963 0.005595 2 C -0.189265 6.488900 -0.842843 -0.845498 0.252721 -0.088266 3 C 0.117848 -0.842843 9.274008 -0.852519 0.020025 -0.921889 4 C -0.014275 -0.845498 -0.852519 9.694338 -0.823851 0.797059 5 C -0.023963 0.252721 0.020025 -0.823851 6.208720 0.025929 6 C 0.005595 -0.088266 -0.921889 0.797059 0.025929 5.732282 7 C -0.130821 0.637498 0.290774 -2.428328 0.797615 -0.639212 8 C -0.187474 -0.119112 -1.718493 -0.109825 -0.706785 0.828826 9 Br -0.025509 0.028966 -0.017789 0.039028 0.012766 0.044039 10 H 0.001346 -0.005456 0.017979 0.000550 0.029138 -0.071380 11 H -0.000101 0.001158 0.011604 0.005412 -0.057157 0.408599 12 H 0.000198 0.004444 0.028209 -0.076634 0.439389 -0.068307 13 H 0.008632 0.012440 -0.062867 0.443428 -0.083120 0.027759 14 O -0.032250 0.385575 -0.169240 0.121200 0.086644 -0.002082 15 H 0.423398 -0.031815 -0.026340 -0.001275 0.001592 -0.000187 16 H 0.411566 -0.071567 0.064300 0.022099 0.000634 0.000312 17 H 0.415873 -0.056067 0.046562 0.020434 -0.001676 0.000748 7 8 9 10 11 12 1 C -0.130821 -0.187474 -0.025509 0.001346 -0.000101 0.000198 2 C 0.637498 -0.119112 0.028966 -0.005456 0.001158 0.004444 3 C 0.290774 -1.718493 -0.017789 0.017979 0.011604 0.028209 4 C -2.428328 -0.109825 0.039028 0.000550 0.005412 -0.076634 5 C 0.797615 -0.706785 0.012766 0.029138 -0.057157 0.439389 6 C -0.639212 0.828826 0.044039 -0.071380 0.408599 -0.068307 7 C 8.748097 -1.396680 0.168902 0.466814 -0.035778 0.024754 8 C -1.396680 10.263133 -0.127497 -0.102438 0.004324 -0.012984 9 Br 0.168902 -0.127497 34.989560 -0.009201 -0.000497 -0.000131 10 H 0.466814 -0.102438 -0.009201 0.556131 -0.006031 -0.000344 11 H -0.035778 0.004324 -0.000497 -0.006031 0.578084 -0.005055 12 H 0.024754 -0.012984 -0.000131 -0.000344 -0.005055 0.576703 13 H 0.000785 -0.008773 -0.000798 0.000032 -0.000327 -0.004993 14 O -0.016880 -0.222575 -0.000751 0.000063 0.000009 0.000179 15 H 0.002410 0.004724 0.004486 -0.000002 0.000000 -0.000001 16 H -0.013366 -0.044764 -0.007281 0.000006 -0.000000 -0.000000 17 H -0.008055 -0.049625 -0.006580 0.000003 -0.000000 -0.000000 13 14 15 16 17 1 C 0.008632 -0.032250 0.423398 0.411566 0.415873 2 C 0.012440 0.385575 -0.031815 -0.071567 -0.056067 3 C -0.062867 -0.169240 -0.026340 0.064300 0.046562 4 C 0.443428 0.121200 -0.001275 0.022099 0.020434 5 C -0.083120 0.086644 0.001592 0.000634 -0.001676 6 C 0.027759 -0.002082 -0.000187 0.000312 0.000748 7 C 0.000785 -0.016880 0.002410 -0.013366 -0.008055 8 C -0.008773 -0.222575 0.004724 -0.044764 -0.049625 9 Br -0.000798 -0.000751 0.004486 -0.007281 -0.006580 10 H 0.000032 0.000063 -0.000002 0.000006 0.000003 11 H -0.000327 0.000009 0.000000 -0.000000 -0.000000 12 H -0.004993 0.000179 -0.000001 -0.000000 -0.000000 13 H 0.520496 0.007829 -0.000050 -0.000005 -0.000006 14 O 0.007829 8.282434 0.001186 0.003982 0.003138 15 H -0.000050 0.001186 0.521755 -0.023929 -0.023103 16 H -0.000005 0.003982 -0.023929 0.537799 -0.031548 17 H -0.000006 0.003138 -0.023103 -0.031548 0.535107 Mulliken charges: 1 1 C -0.532742 2 C 0.438187 3 C 0.740668 4 C 0.008657 5 C -0.178621 6 C -0.079825 7 C -0.468528 8 C -0.293983 9 Br -0.091714 10 H 0.122788 11 H 0.095758 12 H 0.094573 13 H 0.139538 14 O -0.448462 15 H 0.147150 16 H 0.151761 17 H 0.154794 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.079037 2 C 0.438187 3 C 0.740668 4 C 0.148195 5 C -0.084048 6 C 0.015933 7 C -0.345739 8 C -0.293983 9 Br -0.091714 14 O -0.448462 Electronic spatial extent (au): = 2032.6094 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2861 Y= -2.4213 Z= 0.2048 Tot= 2.4467 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.3466 YY= -71.9977 ZZ= -73.2737 XY= 9.5773 XZ= -0.3488 YZ= 0.5442 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8594 YY= -0.7917 ZZ= -2.0677 XY= 9.5773 XZ= -0.3488 YZ= 0.5442 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 45.3671 YYY= -44.8058 ZZZ= -0.8468 XYY= 33.7061 XXY= -17.8519 XXZ= 0.2750 XZZ= 23.8947 YZZ= 3.2699 YYZ= 1.6084 XYZ= -0.8155 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1153.2685 YYYY= -1191.2690 ZZZZ= -91.7895 XXXY= -4.4351 XXXZ= -2.8187 YYYX= 49.0655 YYYZ= 4.6864 ZZZX= -0.0786 ZZZY= -0.2776 XXYY= -420.5439 XXZZ= -239.4990 YYZZ= -219.8097 XXYZ= 0.7921 YYXZ= -3.0780 ZZXY= -18.5650 N-N= 7.311009822409D+02 E-N=-8.509875020273D+03 KE= 2.954110525531D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084890 0.000680075 0.000859583 2 6 -0.003354133 0.000414720 0.000711278 3 6 0.000097555 -0.000086784 -0.000084394 4 6 -0.000148203 -0.000134518 -0.000059635 5 6 0.000026215 0.000423198 -0.000021286 6 6 -0.000005937 -0.000134996 0.000026373 7 6 -0.000126373 0.000292443 -0.000065092 8 6 -0.000035693 -0.000182129 0.000017769 9 35 -0.000135716 -0.000162132 -0.000007840 10 1 0.000039848 -0.000044660 0.000068721 11 1 0.000017184 -0.000039319 -0.000016996 12 1 -0.000001866 -0.000116923 -0.000011711 13 1 0.000016515 0.000001344 0.000006496 14 8 0.003912288 -0.000386855 -0.002781069 15 1 0.000586172 0.000071975 0.000433252 16 1 -0.000848795 -0.001316435 0.000632210 17 1 -0.000123951 0.000720995 0.000292340 ------------------------------------------------------------------- Cartesian Forces: Max 0.003912288 RMS 0.000894578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004773706 RMS 0.000656231 Search for a local minimum. Step number 1 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00491 0.00555 0.00596 0.01535 0.02050 Eigenvalues --- 0.02104 0.02168 0.02196 0.02221 0.02244 Eigenvalues --- 0.02255 0.02282 0.07164 0.07481 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16896 0.22000 0.22485 0.24473 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.30293 Eigenvalues --- 0.31069 0.34445 0.34553 0.34889 0.35588 Eigenvalues --- 0.35642 0.35806 0.35860 0.41798 0.42404 Eigenvalues --- 0.45547 0.46470 0.47423 0.48330 0.96015 RFO step: Lambda=-1.34121831D-04 EMin= 4.91236926D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03339313 RMS(Int)= 0.00051624 Iteration 2 RMS(Cart)= 0.00068284 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85881 -0.00222 0.00000 -0.00713 -0.00713 2.85168 R2 2.05855 -0.00068 0.00000 -0.00196 -0.00196 2.05659 R3 2.06586 -0.00169 0.00000 -0.00490 -0.00490 2.06096 R4 2.06407 -0.00076 0.00000 -0.00220 -0.00220 2.06187 R5 2.87383 -0.00030 0.00000 -0.00098 -0.00098 2.87286 R6 2.30278 -0.00477 0.00000 -0.00497 -0.00497 2.29781 R7 2.65850 -0.00007 0.00000 -0.00016 -0.00016 2.65834 R8 2.65163 -0.00024 0.00000 -0.00054 -0.00054 2.65109 R9 2.61101 -0.00000 0.00000 0.00000 0.00000 2.61101 R10 2.04386 -0.00001 0.00000 -0.00004 -0.00004 2.04382 R11 2.62807 0.00001 0.00000 0.00005 0.00005 2.62812 R12 2.04645 -0.00002 0.00000 -0.00006 -0.00006 2.04639 R13 2.61922 0.00001 0.00000 0.00003 0.00003 2.61925 R14 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 R15 2.63252 -0.00005 0.00000 -0.00011 -0.00011 2.63241 R16 2.04301 0.00002 0.00000 0.00005 0.00005 2.04306 R17 3.64563 -0.00002 0.00000 -0.00011 -0.00011 3.64552 A1 1.87701 -0.00031 0.00000 -0.00178 -0.00178 1.87524 A2 1.94773 -0.00000 0.00000 -0.00032 -0.00032 1.94741 A3 1.93746 0.00004 0.00000 0.00039 0.00039 1.93784 A4 1.92135 0.00011 0.00000 0.00039 0.00039 1.92174 A5 1.91205 0.00024 0.00000 0.00211 0.00211 1.91416 A6 1.86853 -0.00007 0.00000 -0.00068 -0.00068 1.86784 A7 2.14621 0.00034 0.00000 0.00139 0.00138 2.14759 A8 2.07609 -0.00079 0.00000 -0.00315 -0.00316 2.07293 A9 2.06083 0.00045 0.00000 0.00184 0.00183 2.06266 A10 1.99054 -0.00002 0.00000 -0.00005 -0.00005 1.99049 A11 2.26064 -0.00014 0.00000 -0.00055 -0.00055 2.26009 A12 2.03201 0.00016 0.00000 0.00060 0.00060 2.03261 A13 2.14190 -0.00009 0.00000 -0.00037 -0.00037 2.14153 A14 2.03343 0.00005 0.00000 0.00026 0.00026 2.03369 A15 2.10784 0.00003 0.00000 0.00012 0.00012 2.10796 A16 2.08419 -0.00003 0.00000 -0.00005 -0.00005 2.08414 A17 2.09476 0.00001 0.00000 0.00003 0.00003 2.09478 A18 2.10423 0.00001 0.00000 0.00004 0.00004 2.10427 A19 2.08822 0.00001 0.00000 0.00010 0.00010 2.08832 A20 2.10843 0.00002 0.00000 0.00012 0.00012 2.10855 A21 2.08654 -0.00003 0.00000 -0.00022 -0.00022 2.08632 A22 2.10210 -0.00001 0.00000 -0.00002 -0.00002 2.10208 A23 2.09825 -0.00008 0.00000 -0.00047 -0.00048 2.09777 A24 2.08284 0.00008 0.00000 0.00050 0.00050 2.08333 A25 2.11794 -0.00005 0.00000 -0.00025 -0.00026 2.11769 A26 2.18469 -0.00021 0.00000 -0.00082 -0.00082 2.18387 A27 1.98052 0.00026 0.00000 0.00104 0.00104 1.98156 D1 -3.06472 0.00004 0.00000 -0.00381 -0.00380 -3.06853 D2 0.06478 0.00008 0.00000 0.00417 0.00416 0.06895 D3 -0.95581 -0.00003 0.00000 -0.00468 -0.00467 -0.96048 D4 2.17370 0.00002 0.00000 0.00330 0.00329 2.17699 D5 1.12706 -0.00009 0.00000 -0.00549 -0.00549 1.12157 D6 -2.02662 -0.00004 0.00000 0.00248 0.00248 -2.02414 D7 3.05426 -0.00029 0.00000 -0.05539 -0.05539 2.99887 D8 -0.08993 -0.00025 0.00000 -0.05258 -0.05257 -0.14251 D9 -0.07535 -0.00033 0.00000 -0.06327 -0.06328 -0.13862 D10 3.06365 -0.00029 0.00000 -0.06045 -0.06046 3.00318 D11 3.13963 0.00013 0.00000 0.00664 0.00664 -3.13692 D12 0.00059 0.00006 0.00000 0.00343 0.00343 0.00402 D13 0.00028 0.00009 0.00000 0.00421 0.00422 0.00449 D14 -3.13876 0.00002 0.00000 0.00100 0.00100 -3.13776 D15 -3.13690 -0.00012 0.00000 -0.00618 -0.00618 3.14011 D16 -0.00515 -0.00020 0.00000 -0.01009 -0.01009 -0.01524 D17 0.00204 -0.00007 0.00000 -0.00331 -0.00331 -0.00127 D18 3.13379 -0.00016 0.00000 -0.00722 -0.00722 3.12657 D19 -0.00015 -0.00008 0.00000 -0.00379 -0.00378 -0.00394 D20 3.13721 0.00002 0.00000 0.00087 0.00087 3.13808 D21 3.13877 -0.00001 0.00000 -0.00044 -0.00044 3.13833 D22 -0.00705 0.00009 0.00000 0.00422 0.00422 -0.00283 D23 -0.00227 0.00005 0.00000 0.00229 0.00229 0.00002 D24 3.14026 0.00007 0.00000 0.00326 0.00326 -3.13967 D25 -3.13961 -0.00006 0.00000 -0.00239 -0.00239 3.14119 D26 0.00292 -0.00003 0.00000 -0.00142 -0.00142 0.00150 D27 0.00457 -0.00003 0.00000 -0.00148 -0.00148 0.00309 D28 -3.13874 0.00005 0.00000 0.00234 0.00234 -3.13640 D29 -3.13794 -0.00006 0.00000 -0.00244 -0.00244 -3.14038 D30 0.00193 0.00003 0.00000 0.00138 0.00138 0.00331 D31 -0.00452 0.00005 0.00000 0.00208 0.00208 -0.00244 D32 -3.13734 0.00012 0.00000 0.00557 0.00557 -3.13177 D33 3.13878 -0.00004 0.00000 -0.00171 -0.00171 3.13707 D34 0.00596 0.00004 0.00000 0.00178 0.00178 0.00774 Item Value Threshold Converged? Maximum Force 0.004774 0.000450 NO RMS Force 0.000656 0.000300 NO Maximum Displacement 0.149004 0.001800 NO RMS Displacement 0.033369 0.001200 NO Predicted change in Energy=-6.800743D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000081 0.026252 0.003211 2 6 0 0.001604 -0.023227 1.511444 3 6 0 1.276391 -0.017014 2.339719 4 6 0 1.060250 0.114767 3.723485 5 6 0 2.093154 0.146705 4.640629 6 6 0 3.406144 0.040856 4.194516 7 6 0 3.660910 -0.094951 2.838870 8 6 0 2.611785 -0.122220 1.922858 9 35 0 3.190495 -0.335234 0.094952 10 1 0 4.677978 -0.182764 2.482883 11 1 0 4.233238 0.061453 4.893969 12 1 0 1.877159 0.252971 5.696438 13 1 0 0.030918 0.192259 4.046292 14 8 0 -1.063331 -0.065962 2.096781 15 1 0 -1.037561 0.085538 -0.320088 16 1 0 0.558760 0.884990 -0.370553 17 1 0 0.465616 -0.865885 -0.418340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509045 0.000000 3 C 2.662804 1.520250 0.000000 4 C 3.869441 2.456196 1.406731 0.000000 5 C 5.089379 3.767659 2.447057 1.381688 0.000000 6 C 5.400890 4.335189 2.824794 2.393857 1.390741 7 C 4.632333 3.893292 2.437449 2.754988 2.400540 8 C 3.244832 2.644258 1.402896 2.388657 2.779851 9 Br 3.212299 3.503259 2.967160 4.231631 4.701021 10 H 5.298745 4.778872 3.408630 3.836089 3.383154 11 H 6.468520 5.418060 3.908106 3.382415 2.156713 12 H 5.999022 4.594362 3.420727 2.139856 1.082904 13 H 4.046607 2.544160 2.123061 1.081542 2.146655 14 O 2.349902 1.215949 2.352810 2.681124 4.059530 15 H 1.088302 2.108602 3.526963 4.555453 5.866330 16 H 1.090612 2.162683 2.945197 4.195937 5.292577 17 H 1.091095 2.156258 2.997471 4.297672 5.409934 6 7 8 9 10 6 C 0.000000 7 C 1.386047 0.000000 8 C 2.412059 1.393013 0.000000 9 Br 4.122424 2.794300 1.929125 0.000000 10 H 2.144122 1.081141 2.141600 2.817458 0.000000 11 H 1.083395 2.139031 3.389742 4.926992 2.463894 12 H 2.153731 3.386520 3.862687 5.783380 4.285020 13 H 3.381869 3.836300 3.356895 5.086675 4.917322 14 O 4.938431 4.782258 3.679659 4.709019 5.755463 15 H 6.334837 5.664559 4.288554 4.269164 6.371501 16 H 5.446101 4.569904 3.238691 2.937970 5.123491 17 H 5.545027 4.627490 3.261945 2.823123 5.160208 11 12 13 14 15 11 H 0.000000 12 H 2.496347 0.000000 13 H 4.288958 2.476948 0.000000 14 O 5.991172 4.658941 2.250478 0.000000 15 H 7.414061 6.687467 4.496478 2.421750 0.000000 16 H 6.472650 6.240674 4.501891 3.102133 1.786033 17 H 6.578417 6.374543 4.608858 3.050146 1.781685 16 17 16 H 0.000000 17 H 1.754002 0.000000 Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.778420 2.501465 0.162688 2 6 0 -0.611594 1.938967 -0.006650 3 6 0 -0.909663 0.448261 0.003773 4 6 0 -2.281746 0.138103 0.012758 5 6 0 -2.753406 -1.160495 0.028376 6 6 0 -1.847875 -2.216038 0.030921 7 6 0 -0.487222 -1.952261 0.017817 8 6 0 -0.023016 -0.638923 0.005862 9 35 0 1.900952 -0.502231 -0.028603 10 1 0 0.224409 -2.766163 0.014826 11 1 0 -2.192755 -3.243021 0.041258 12 1 0 -3.819625 -1.349604 0.038107 13 1 0 -2.966217 0.975482 0.007444 14 8 0 -1.540678 2.709341 -0.154506 15 1 0 0.690401 3.585851 0.190292 16 1 0 1.248614 2.140047 1.077964 17 1 0 1.423900 2.206305 -0.666000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1819605 0.8732015 0.5046422 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 731.2684605086 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.30D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261949/Gau-945276.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000111 0.000378 0.000971 Ang= 0.12 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2958.53980778 A.U. after 12 cycles NFock= 12 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000188675 0.000204727 0.000042735 2 6 -0.000841195 -0.001916034 -0.000039880 3 6 0.000253202 0.000654988 0.000084323 4 6 -0.000172714 0.000262823 -0.000233204 5 6 0.000067168 -0.000059890 0.000069358 6 6 -0.000052995 -0.000001335 0.000038601 7 6 -0.000066303 -0.000096644 -0.000048080 8 6 0.000040174 0.000172423 0.000048640 9 35 -0.000220838 -0.000028163 -0.000023298 10 1 0.000016312 -0.000045112 0.000020839 11 1 0.000000043 0.000058314 -0.000011084 12 1 0.000007466 0.000018875 0.000000494 13 1 -0.000032715 -0.000087472 0.000052894 14 8 0.000582328 0.000294287 0.000232503 15 1 0.000060534 0.000202735 -0.000023219 16 1 0.000473231 0.000144112 -0.000249631 17 1 -0.000302372 0.000221365 0.000038009 ------------------------------------------------------------------- Cartesian Forces: Max 0.001916034 RMS 0.000349299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000782647 RMS 0.000206881 Search for a local minimum. Step number 2 out of a maximum of 88 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 DE= -7.22D-05 DEPred=-6.80D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 5.0454D-01 3.5647D-01 Trust test= 1.06D+00 RLast= 1.19D-01 DXMaxT set to 3.56D-01 ITU= 1 0 Eigenvalues --- 0.00186 0.00586 0.01185 0.01529 0.02072 Eigenvalues --- 0.02098 0.02186 0.02199 0.02227 0.02243 Eigenvalues --- 0.02262 0.02334 0.07163 0.07497 0.15950 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16078 0.16896 0.22000 0.22454 0.24372 Eigenvalues --- 0.24731 0.25000 0.25000 0.26120 0.30246 Eigenvalues --- 0.32132 0.34259 0.34847 0.35587 0.35642 Eigenvalues --- 0.35801 0.35860 0.37414 0.41839 0.42439 Eigenvalues --- 0.45544 0.46465 0.47425 0.48339 0.94707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.38512435D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.08500705 RMS(Int)= 0.00312131 Iteration 2 RMS(Cart)= 0.00554725 RMS(Int)= 0.00025013 Iteration 3 RMS(Cart)= 0.00001884 RMS(Int)= 0.00024997 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85168 0.00022 -0.01426 0.00171 -0.01255 2.83914 R2 2.05659 -0.00004 -0.00391 0.00014 -0.00377 2.05282 R3 2.06096 0.00044 -0.00980 0.00204 -0.00775 2.05320 R4 2.06187 -0.00032 -0.00441 -0.00072 -0.00513 2.05674 R5 2.87286 -0.00013 -0.00195 -0.00034 -0.00230 2.87056 R6 2.29781 -0.00041 -0.00994 0.00021 -0.00973 2.28808 R7 2.65834 -0.00012 -0.00033 -0.00028 -0.00060 2.65773 R8 2.65109 -0.00031 -0.00109 -0.00069 -0.00178 2.64931 R9 2.61101 0.00008 0.00001 0.00020 0.00020 2.61121 R10 2.04382 0.00004 -0.00008 0.00013 0.00005 2.04387 R11 2.62812 0.00002 0.00009 0.00008 0.00017 2.62829 R12 2.04639 0.00000 -0.00012 0.00001 -0.00011 2.04629 R13 2.61925 0.00008 0.00005 0.00020 0.00025 2.61950 R14 2.04732 -0.00001 0.00001 -0.00002 -0.00001 2.04731 R15 2.63241 -0.00006 -0.00021 -0.00014 -0.00035 2.63206 R16 2.04306 0.00001 0.00010 0.00003 0.00013 2.04319 R17 3.64552 -0.00004 -0.00022 -0.00025 -0.00047 3.64505 A1 1.87524 0.00005 -0.00356 0.00072 -0.00284 1.87240 A2 1.94741 0.00011 -0.00064 0.00073 0.00009 1.94750 A3 1.93784 0.00008 0.00077 0.00037 0.00115 1.93899 A4 1.92174 -0.00003 0.00077 -0.00001 0.00076 1.92250 A5 1.91416 -0.00005 0.00422 -0.00059 0.00363 1.91779 A6 1.86784 -0.00015 -0.00137 -0.00125 -0.00261 1.86523 A7 2.14759 -0.00047 0.00276 -0.00232 -0.00083 2.14676 A8 2.07293 0.00078 -0.00631 0.00368 -0.00390 2.06903 A9 2.06266 -0.00032 0.00366 -0.00174 0.00064 2.06330 A10 1.99049 0.00004 -0.00011 0.00021 0.00009 1.99057 A11 2.26009 -0.00024 -0.00109 -0.00095 -0.00206 2.25803 A12 2.03261 0.00021 0.00121 0.00074 0.00194 2.03455 A13 2.14153 -0.00013 -0.00074 -0.00056 -0.00130 2.14023 A14 2.03369 0.00010 0.00051 0.00050 0.00101 2.03470 A15 2.10796 0.00003 0.00024 0.00005 0.00029 2.10825 A16 2.08414 -0.00004 -0.00011 -0.00005 -0.00017 2.08397 A17 2.09478 0.00002 0.00005 0.00007 0.00010 2.09488 A18 2.10427 0.00001 0.00007 -0.00002 0.00003 2.10430 A19 2.08832 0.00003 0.00020 0.00025 0.00045 2.08877 A20 2.10855 -0.00001 0.00024 -0.00014 0.00011 2.10865 A21 2.08632 -0.00002 -0.00044 -0.00012 -0.00056 2.08576 A22 2.10208 -0.00007 -0.00004 -0.00035 -0.00039 2.10169 A23 2.09777 0.00001 -0.00095 0.00009 -0.00088 2.09689 A24 2.08333 0.00006 0.00099 0.00026 0.00124 2.08458 A25 2.11769 0.00000 -0.00051 -0.00004 -0.00056 2.11712 A26 2.18387 -0.00040 -0.00164 -0.00157 -0.00323 2.18064 A27 1.98156 0.00039 0.00208 0.00158 0.00364 1.98519 D1 -3.06853 0.00050 -0.00761 0.09396 0.08629 -2.98224 D2 0.06895 -0.00009 0.00833 -0.01690 -0.00851 0.06044 D3 -0.96048 0.00056 -0.00935 0.09485 0.08544 -0.87504 D4 2.17699 -0.00003 0.00659 -0.01600 -0.00936 2.16763 D5 1.12157 0.00049 -0.01098 0.09401 0.08297 1.20454 D6 -2.02414 -0.00010 0.00495 -0.01685 -0.01183 -2.03597 D7 2.99887 -0.00042 -0.11077 -0.07185 -0.18266 2.81622 D8 -0.14251 -0.00038 -0.10514 -0.06885 -0.17404 -0.31654 D9 -0.13862 0.00016 -0.12655 0.03837 -0.08814 -0.22676 D10 3.00318 0.00021 -0.12092 0.04137 -0.07952 2.92366 D11 -3.13692 0.00002 0.01328 0.00063 0.01393 -3.12299 D12 0.00402 0.00006 0.00686 0.00307 0.00994 0.01396 D13 0.00449 -0.00002 0.00843 -0.00195 0.00648 0.01097 D14 -3.13776 0.00002 0.00201 0.00048 0.00249 -3.13527 D15 3.14011 0.00000 -0.01236 0.00033 -0.01203 3.12808 D16 -0.01524 -0.00007 -0.02018 -0.00285 -0.02301 -0.03824 D17 -0.00127 0.00005 -0.00662 0.00339 -0.00323 -0.00450 D18 3.12657 -0.00002 -0.01444 0.00021 -0.01421 3.11237 D19 -0.00394 0.00000 -0.00757 0.00067 -0.00689 -0.01083 D20 3.13808 -0.00001 0.00174 -0.00019 0.00155 3.13963 D21 3.13833 -0.00004 -0.00088 -0.00187 -0.00274 3.13560 D22 -0.00283 -0.00005 0.00843 -0.00273 0.00571 0.00287 D23 0.00002 -0.00001 0.00458 -0.00073 0.00385 0.00387 D24 -3.13967 -0.00002 0.00652 -0.00120 0.00532 -3.13435 D25 3.14119 -0.00001 -0.00478 0.00014 -0.00464 3.13655 D26 0.00150 -0.00001 -0.00284 -0.00033 -0.00317 -0.00167 D27 0.00309 0.00004 -0.00296 0.00219 -0.00078 0.00231 D28 -3.13640 0.00003 0.00468 0.00072 0.00540 -3.13100 D29 -3.14038 0.00005 -0.00488 0.00265 -0.00222 3.14058 D30 0.00331 0.00003 0.00277 0.00119 0.00395 0.00726 D31 -0.00244 -0.00006 0.00415 -0.00361 0.00054 -0.00190 D32 -3.13177 0.00000 0.01115 -0.00075 0.01042 -3.12135 D33 3.13707 -0.00005 -0.00343 -0.00216 -0.00560 3.13147 D34 0.00774 0.00002 0.00357 0.00070 0.00428 0.01202 Item Value Threshold Converged? Maximum Force 0.000783 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.328910 0.001800 NO RMS Displacement 0.085023 0.001200 NO Predicted change in Energy=-1.300571D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002623 0.090458 0.017385 2 6 0 0.009794 -0.125322 1.504163 3 6 0 1.280175 -0.082038 2.335865 4 6 0 1.058311 0.106294 3.711837 5 6 0 2.089392 0.194267 4.627528 6 6 0 3.404200 0.081472 4.188254 7 6 0 3.663240 -0.112625 2.840396 8 6 0 2.616151 -0.192342 1.925400 9 35 0 3.192463 -0.499485 0.110438 10 1 0 4.682028 -0.211121 2.491999 11 1 0 4.229873 0.140303 4.887209 12 1 0 1.870361 0.341441 5.677730 13 1 0 0.027453 0.185348 4.029447 14 8 0 -1.048543 -0.240013 2.081053 15 1 0 -1.042008 0.168024 -0.288754 16 1 0 0.537575 0.991349 -0.260254 17 1 0 0.475588 -0.737476 -0.502629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502406 0.000000 3 C 2.655310 1.519035 0.000000 4 C 3.843801 2.454966 1.406411 0.000000 5 C 5.063667 3.765936 2.445996 1.381795 0.000000 6 C 5.385413 4.332332 2.823042 2.393906 1.390830 7 C 4.631326 3.890160 2.436080 2.755538 2.401046 8 C 3.252457 2.641029 1.401957 2.389018 2.780007 9 Br 3.250425 3.494546 2.963720 4.229852 4.701294 10 H 5.306658 4.776291 3.407880 3.836676 3.383281 11 H 6.452262 5.415221 3.906343 3.382523 2.156851 12 H 5.967459 4.593282 3.419901 2.139966 1.082848 13 H 4.013296 2.544383 2.123447 1.081570 2.146945 14 O 2.337068 1.210798 2.347938 2.686675 4.064452 15 H 1.086305 2.099259 3.513358 4.518836 5.828909 16 H 1.086509 2.153759 2.905761 4.102682 5.189787 17 H 1.088382 2.149166 3.022252 4.337423 5.458115 6 7 8 9 10 6 C 0.000000 7 C 1.386180 0.000000 8 C 2.411743 1.392827 0.000000 9 Br 4.124431 2.797135 1.928875 0.000000 10 H 2.143767 1.081209 2.142250 2.823791 0.000000 11 H 1.083390 2.138805 3.389257 4.929817 2.462716 12 H 2.153784 3.386895 3.862785 5.783585 4.284820 13 H 3.382075 3.836870 3.357234 5.083789 4.917927 14 O 4.936656 4.774278 3.668308 4.683672 5.745360 15 H 6.310298 5.657711 4.291208 4.305306 6.375024 16 H 5.369790 4.539006 3.240168 3.067316 5.118333 17 H 5.590334 4.661264 3.282454 2.795335 5.190278 11 12 13 14 15 11 H 0.000000 12 H 2.496534 0.000000 13 H 4.289303 2.477401 0.000000 14 O 5.990061 4.668424 2.266040 0.000000 15 H 7.388104 6.641604 4.448697 2.404688 0.000000 16 H 6.391692 6.120324 4.394473 3.084436 1.781504 17 H 6.626877 6.426998 4.646734 3.040701 1.780104 16 17 16 H 0.000000 17 H 1.746833 0.000000 Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718819 2.510137 0.337038 2 6 0 -0.614434 1.931049 -0.042853 3 6 0 -0.907902 0.440923 -0.013392 4 6 0 -2.278692 0.126943 0.005189 5 6 0 -2.744632 -1.172988 0.054527 6 6 0 -1.834316 -2.224336 0.074479 7 6 0 -0.474685 -1.955506 0.049363 8 6 0 -0.016432 -0.640901 0.007130 9 35 0 1.905441 -0.490078 -0.057804 10 1 0 0.239463 -2.767280 0.054719 11 1 0 -2.174436 -3.252460 0.106314 12 1 0 -3.809931 -1.366607 0.068990 13 1 0 -2.966606 0.961261 -0.016753 14 8 0 -1.526050 2.689354 -0.287728 15 1 0 0.600737 3.589026 0.383011 16 1 0 1.061251 2.129906 1.295509 17 1 0 1.481114 2.252123 -0.395705 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1779118 0.8732915 0.5066051 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 731.3229497055 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.36D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261949/Gau-945276.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999993 -0.000054 0.001344 -0.003467 Ang= -0.43 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2958.53972336 A.U. after 13 cycles NFock= 13 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000987137 -0.003625288 -0.002351534 2 6 0.003691625 0.007320799 0.000096278 3 6 0.001021901 -0.001164515 0.000079153 4 6 -0.000356014 0.000451283 -0.000514746 5 6 0.000316126 -0.000717587 0.000193045 6 6 -0.000171726 0.000225063 0.000091209 7 6 0.000084970 -0.000413399 -0.000078238 8 6 0.000306084 0.000271407 0.000322447 9 35 -0.000984582 -0.000142247 -0.000110581 10 1 -0.000019257 0.000015212 -0.000079525 11 1 -0.000037544 0.000158061 0.000007629 12 1 0.000012897 0.000270780 0.000001917 13 1 -0.000015347 -0.000195812 0.000162482 14 8 -0.006132250 -0.004419241 0.005033695 15 1 -0.000966703 0.000175098 -0.000883942 16 1 0.002415234 0.002785556 -0.000556339 17 1 -0.000152550 -0.000995170 -0.001412951 ------------------------------------------------------------------- Cartesian Forces: Max 0.007320799 RMS 0.001947252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008176697 RMS 0.001450560 Search for a local minimum. Step number 3 out of a maximum of 88 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= 8.44D-05 DEPred=-1.30D-04 R=-6.49D-01 Trust test=-6.49D-01 RLast= 3.19D-01 DXMaxT set to 1.78D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00121 0.00712 0.01530 0.01977 0.02085 Eigenvalues --- 0.02172 0.02193 0.02223 0.02242 0.02260 Eigenvalues --- 0.02304 0.03479 0.07163 0.07512 0.15945 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16066 Eigenvalues --- 0.16321 0.16896 0.22000 0.22464 0.24320 Eigenvalues --- 0.24769 0.24989 0.25467 0.26004 0.30268 Eigenvalues --- 0.32877 0.34562 0.34845 0.35587 0.35642 Eigenvalues --- 0.35806 0.35860 0.40816 0.42033 0.43313 Eigenvalues --- 0.45552 0.46468 0.47425 0.48357 1.07645 RFO step: Lambda=-2.52413871D-04 EMin= 1.21429818D-03 Quartic linear search produced a step of -0.61068. Iteration 1 RMS(Cart)= 0.03212900 RMS(Int)= 0.00067739 Iteration 2 RMS(Cart)= 0.00078374 RMS(Int)= 0.00011086 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00011086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83914 0.00489 0.00766 -0.00495 0.00272 2.84185 R2 2.05282 0.00119 0.00230 -0.00217 0.00013 2.05295 R3 2.05320 0.00365 0.00474 -0.00220 0.00253 2.05574 R4 2.05674 0.00137 0.00313 -0.00369 -0.00056 2.05619 R5 2.87056 0.00014 0.00140 -0.00213 -0.00073 2.86983 R6 2.28808 0.00818 0.00594 -0.00577 0.00017 2.28825 R7 2.65773 -0.00027 0.00037 -0.00094 -0.00057 2.65717 R8 2.64931 -0.00100 0.00108 -0.00282 -0.00174 2.64757 R9 2.61121 0.00040 -0.00012 0.00060 0.00048 2.61169 R10 2.04387 0.00005 -0.00003 0.00017 0.00014 2.04401 R11 2.62829 0.00016 -0.00010 0.00035 0.00025 2.62853 R12 2.04629 0.00004 0.00006 -0.00005 0.00001 2.04630 R13 2.61950 0.00029 -0.00015 0.00057 0.00042 2.61992 R14 2.04731 -0.00002 0.00001 -0.00003 -0.00003 2.04728 R15 2.63206 -0.00021 0.00021 -0.00057 -0.00036 2.63170 R16 2.04319 0.00001 -0.00008 0.00014 0.00006 2.04325 R17 3.64505 -0.00017 0.00029 -0.00092 -0.00063 3.64441 A1 1.87240 0.00078 0.00173 -0.00038 0.00135 1.87375 A2 1.94750 -0.00096 -0.00005 -0.00170 -0.00175 1.94574 A3 1.93899 0.00116 -0.00070 0.00377 0.00307 1.94206 A4 1.92250 0.00009 -0.00046 0.00097 0.00050 1.92300 A5 1.91779 -0.00090 -0.00222 0.00110 -0.00112 1.91666 A6 1.86523 -0.00019 0.00159 -0.00366 -0.00206 1.86317 A7 2.14676 -0.00325 0.00051 -0.00595 -0.00488 2.14188 A8 2.06903 0.00372 0.00238 0.00446 0.00740 2.07644 A9 2.06330 -0.00031 -0.00039 -0.00015 0.00003 2.06333 A10 1.99057 0.00157 -0.00005 0.00244 0.00239 1.99296 A11 2.25803 -0.00204 0.00126 -0.00528 -0.00402 2.25402 A12 2.03455 0.00047 -0.00118 0.00278 0.00160 2.03615 A13 2.14023 -0.00053 0.00080 -0.00232 -0.00152 2.13870 A14 2.03470 0.00040 -0.00062 0.00190 0.00128 2.03598 A15 2.10825 0.00014 -0.00017 0.00042 0.00024 2.10849 A16 2.08397 0.00006 0.00010 0.00004 0.00015 2.08412 A17 2.09488 -0.00002 -0.00006 0.00004 -0.00001 2.09487 A18 2.10430 -0.00004 -0.00002 -0.00012 -0.00013 2.10417 A19 2.08877 0.00007 -0.00028 0.00079 0.00052 2.08928 A20 2.10865 -0.00009 -0.00006 -0.00022 -0.00028 2.10837 A21 2.08576 0.00002 0.00034 -0.00058 -0.00024 2.08552 A22 2.10169 -0.00047 0.00024 -0.00128 -0.00105 2.10064 A23 2.09689 0.00032 0.00054 -0.00021 0.00033 2.09722 A24 2.08458 0.00016 -0.00076 0.00148 0.00072 2.08530 A25 2.11712 0.00040 0.00034 -0.00007 0.00028 2.11740 A26 2.18064 -0.00198 0.00197 -0.00663 -0.00465 2.17599 A27 1.98519 0.00157 -0.00222 0.00642 0.00420 1.98940 D1 -2.98224 -0.00059 -0.05270 0.09060 0.03791 -2.94433 D2 0.06044 0.00144 0.00520 0.07082 0.07601 0.13645 D3 -0.87504 -0.00055 -0.05218 0.09052 0.03835 -0.83669 D4 2.16763 0.00148 0.00571 0.07074 0.07645 2.24409 D5 1.20454 -0.00065 -0.05067 0.08730 0.03663 1.24117 D6 -2.03597 0.00138 0.00723 0.06752 0.07474 -1.96124 D7 2.81622 0.00090 0.11154 -0.15882 -0.04728 2.76893 D8 -0.31654 0.00086 0.10628 -0.15023 -0.04396 -0.36050 D9 -0.22676 -0.00134 0.05383 -0.13935 -0.08552 -0.31228 D10 2.92366 -0.00138 0.04856 -0.13076 -0.08219 2.84147 D11 -3.12299 0.00001 -0.00851 0.01301 0.00451 -3.11848 D12 0.01396 0.00007 -0.00607 0.01168 0.00561 0.01957 D13 0.01097 0.00004 -0.00396 0.00555 0.00159 0.01256 D14 -3.13527 0.00009 -0.00152 0.00421 0.00269 -3.13258 D15 3.12808 0.00003 0.00735 -0.01022 -0.00287 3.12521 D16 -0.03824 -0.00011 0.01405 -0.02461 -0.01056 -0.04880 D17 -0.00450 -0.00002 0.00197 -0.00145 0.00052 -0.00398 D18 3.11237 -0.00016 0.00868 -0.01585 -0.00716 3.10520 D19 -0.01083 0.00005 0.00421 -0.00518 -0.00097 -0.01180 D20 3.13963 -0.00015 -0.00095 -0.00101 -0.00196 3.13767 D21 3.13560 -0.00001 0.00167 -0.00379 -0.00212 3.13347 D22 0.00287 -0.00021 -0.00348 0.00037 -0.00311 -0.00024 D23 0.00387 -0.00016 -0.00235 0.00058 -0.00178 0.00210 D24 -3.13435 -0.00013 -0.00325 0.00213 -0.00112 -3.13546 D25 3.13655 0.00004 0.00283 -0.00361 -0.00078 3.13576 D26 -0.00167 0.00007 0.00194 -0.00206 -0.00012 -0.00180 D27 0.00231 0.00018 0.00047 0.00339 0.00386 0.00617 D28 -3.13100 0.00008 -0.00330 0.00660 0.00330 -3.12770 D29 3.14058 0.00016 0.00136 0.00185 0.00321 -3.13940 D30 0.00726 0.00006 -0.00241 0.00506 0.00265 0.00991 D31 -0.00190 -0.00010 -0.00033 -0.00292 -0.00325 -0.00515 D32 -3.12135 0.00008 -0.00636 0.01013 0.00378 -3.11757 D33 3.13147 0.00000 0.00342 -0.00612 -0.00270 3.12877 D34 0.01202 0.00018 -0.00261 0.00693 0.00433 0.01635 Item Value Threshold Converged? Maximum Force 0.008177 0.000450 NO RMS Force 0.001451 0.000300 NO Maximum Displacement 0.192534 0.001800 NO RMS Displacement 0.032161 0.001200 NO Predicted change in Energy=-1.798281D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001506 0.113622 0.022199 2 6 0 0.010414 -0.145080 1.503597 3 6 0 1.278224 -0.094652 2.338111 4 6 0 1.056219 0.109405 3.711510 5 6 0 2.088848 0.210384 4.624494 6 6 0 3.403298 0.094053 4.184656 7 6 0 3.661298 -0.118688 2.839188 8 6 0 2.612747 -0.208858 1.927130 9 35 0 3.177389 -0.547882 0.114531 10 1 0 4.679668 -0.223054 2.491176 11 1 0 4.229748 0.163944 4.881647 12 1 0 1.871323 0.371296 5.672998 13 1 0 0.025552 0.188932 4.029862 14 8 0 -1.041074 -0.341898 2.070951 15 1 0 -1.036229 0.214715 -0.282922 16 1 0 0.555814 1.015581 -0.228055 17 1 0 0.468688 -0.703286 -0.524004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503844 0.000000 3 C 2.652704 1.518650 0.000000 4 C 3.837116 2.456289 1.406112 0.000000 5 C 5.054452 3.766463 2.444934 1.382049 0.000000 6 C 5.375744 4.330926 2.821573 2.394343 1.390960 7 C 4.624227 3.887602 2.435302 2.756702 2.401709 8 C 3.248283 2.637345 1.401036 2.389160 2.779570 9 Br 3.245358 3.481592 2.959148 4.227250 4.701027 10 H 5.300415 4.773188 3.407306 3.837854 3.383971 11 H 6.441646 5.413825 3.904861 3.382821 2.156789 12 H 5.957697 4.594947 3.419114 2.140191 1.082853 13 H 4.008443 2.548296 2.124059 1.081641 2.147380 14 O 2.343471 1.210890 2.347690 2.700694 4.077010 15 H 1.086376 2.101562 3.510302 4.510535 5.817978 16 H 1.087849 2.154812 2.887855 4.073296 5.152259 17 H 1.088088 2.152388 3.036032 4.352613 5.474189 6 7 8 9 10 6 C 0.000000 7 C 1.386400 0.000000 8 C 2.411047 1.392637 0.000000 9 Br 4.126624 2.800380 1.928541 0.000000 10 H 2.144190 1.081241 2.142547 2.830335 0.000000 11 H 1.083375 2.138844 3.388634 4.933512 2.463035 12 H 2.153827 3.387414 3.862359 5.783360 4.285328 13 H 3.382622 3.838096 3.357574 5.080038 4.919155 14 O 4.940672 4.769938 3.659071 4.654615 5.737386 15 H 6.299461 5.650264 4.287047 4.300477 6.368575 16 H 5.331923 4.509832 3.221033 3.071553 5.092604 17 H 5.605280 4.673925 3.293859 2.787282 5.201374 11 12 13 14 15 11 H 0.000000 12 H 2.496277 0.000000 13 H 4.289689 2.477907 0.000000 14 O 5.994786 4.686731 2.292773 0.000000 15 H 7.376033 6.629583 4.441639 2.418793 0.000000 16 H 6.350759 6.080140 4.369713 3.110985 1.782974 17 H 6.642193 6.443986 4.661558 3.023867 1.779219 16 17 16 H 0.000000 17 H 1.746334 0.000000 Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764327 2.482409 0.403490 2 6 0 -0.568439 1.939691 -0.033245 3 6 0 -0.899644 0.457817 -0.007689 4 6 0 -2.276982 0.175579 0.013062 5 6 0 -2.770798 -1.114202 0.064718 6 6 0 -1.883379 -2.185136 0.083640 7 6 0 -0.517991 -1.946626 0.053077 8 6 0 -0.032128 -0.642168 0.011040 9 35 0 1.891145 -0.524181 -0.068784 10 1 0 0.178181 -2.773926 0.054517 11 1 0 -2.245918 -3.205463 0.118277 12 1 0 -3.839983 -1.284762 0.082700 13 1 0 -2.946671 1.024654 -0.010113 14 8 0 -1.438368 2.715245 -0.361871 15 1 0 0.666258 3.561820 0.477426 16 1 0 1.069181 2.066795 1.361480 17 1 0 1.546043 2.231077 -0.310434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1766276 0.8754500 0.5088134 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 731.6703938376 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.38D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/261949/Gau-945276.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.000346 0.001875 0.007411 Ang= -0.88 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.000375 0.000522 0.010867 Ang= -1.25 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. EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -2958.54012865 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000691505 0.000182339 -0.001476995 2 6 0.004301448 0.001099708 -0.000357995 3 6 0.000516407 0.000751572 -0.000057989 4 6 -0.000517204 0.000298192 -0.000691674 5 6 0.000351690 -0.000644994 0.000211623 6 6 -0.000240754 0.000196113 0.000080647 7 6 0.000052288 -0.000388824 -0.000082572 8 6 0.000473385 0.000212957 0.000225131 9 35 -0.000416943 -0.000158072 0.000003321 10 1 -0.000030975 -0.000007894 -0.000094525 11 1 -0.000053587 0.000120394 0.000024932 12 1 0.000023936 0.000248109 -0.000003954 13 1 -0.000045104 -0.000146879 0.000212143 14 8 -0.005536814 -0.002517933 0.004275691 15 1 -0.001062776 0.000069093 -0.000877249 16 1 0.001792454 0.002129607 -0.000676093 17 1 -0.000298956 -0.001443488 -0.000714441 ------------------------------------------------------------------- Cartesian Forces: Max 0.005536814 RMS 0.001356168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007220637 RMS 0.001085232 Search for a local minimum. Step number 4 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 DE= -3.21D-04 DEPred=-1.80D-04 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 4.67D-01 DXNew= 2.9976D-01 1.4022D+00 Trust test= 1.78D+00 RLast= 4.67D-01 DXMaxT set to 3.00D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00686 0.01585 0.01977 0.02090 Eigenvalues --- 0.02172 0.02194 0.02223 0.02243 0.02260 Eigenvalues --- 0.02316 0.03620 0.07180 0.07834 0.15987 Eigenvalues --- 0.15999 0.16000 0.16000 0.16042 0.16265 Eigenvalues --- 0.16607 0.16896 0.22000 0.22451 0.24364 Eigenvalues --- 0.24781 0.25094 0.25574 0.26636 0.30267 Eigenvalues --- 0.32953 0.34744 0.34961 0.35587 0.35642 Eigenvalues --- 0.35806 0.35860 0.41747 0.42438 0.45516 Eigenvalues --- 0.46453 0.47377 0.48012 0.49590 2.67438 RFO step: Lambda=-2.42042675D-04 EMin= 1.17177973D-05 Quartic linear search produced a step of 0.76871. Iteration 1 RMS(Cart)= 0.12426706 RMS(Int)= 0.04843877 Iteration 2 RMS(Cart)= 0.10615384 RMS(Int)= 0.00686421 Iteration 3 RMS(Cart)= 0.01517235 RMS(Int)= 0.00037110 Iteration 4 RMS(Cart)= 0.00015613 RMS(Int)= 0.00035926 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00035926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84185 0.00384 -0.00756 -0.00811 -0.01566 2.82619 R2 2.05295 0.00127 -0.00280 -0.00341 -0.00621 2.04674 R3 2.05574 0.00283 -0.00401 -0.00352 -0.00753 2.04820 R4 2.05619 0.00131 -0.00437 -0.00624 -0.01061 2.04558 R5 2.86983 0.00002 -0.00232 -0.00424 -0.00656 2.86327 R6 2.28825 0.00722 -0.00735 -0.00998 -0.01733 2.27093 R7 2.65717 -0.00028 -0.00090 -0.00195 -0.00285 2.65431 R8 2.64757 -0.00019 -0.00270 -0.00511 -0.00776 2.63981 R9 2.61169 0.00033 0.00052 0.00127 0.00175 2.61345 R10 2.04401 0.00009 0.00014 0.00039 0.00054 2.04455 R11 2.62853 -0.00005 0.00032 0.00052 0.00079 2.62932 R12 2.04630 0.00003 -0.00007 -0.00010 -0.00017 2.04612 R13 2.61992 0.00021 0.00051 0.00115 0.00166 2.62158 R14 2.04728 -0.00002 -0.00003 -0.00008 -0.00011 2.04718 R15 2.63170 -0.00019 -0.00055 -0.00120 -0.00170 2.63000 R16 2.04325 0.00000 0.00015 0.00027 0.00042 2.04366 R17 3.64441 -0.00010 -0.00085 -0.00181 -0.00265 3.64176 A1 1.87375 0.00071 -0.00115 -0.00015 -0.00130 1.87244 A2 1.94574 0.00003 -0.00128 -0.00145 -0.00272 1.94302 A3 1.94206 -0.00025 0.00324 0.00448 0.00772 1.94979 A4 1.92300 -0.00007 0.00097 0.00243 0.00339 1.92639 A5 1.91666 -0.00065 0.00193 0.00048 0.00240 1.91906 A6 1.86317 0.00019 -0.00359 -0.00568 -0.00927 1.85390 A7 2.14188 -0.00172 -0.00439 -0.01127 -0.01734 2.12454 A8 2.07644 0.00230 0.00269 0.00894 0.00992 2.08635 A9 2.06333 -0.00056 0.00051 -0.00038 -0.00152 2.06181 A10 1.99296 0.00010 0.00190 0.00347 0.00525 1.99822 A11 2.25402 -0.00036 -0.00467 -0.00902 -0.01379 2.24022 A12 2.03615 0.00026 0.00272 0.00543 0.00816 2.04431 A13 2.13870 -0.00030 -0.00217 -0.00456 -0.00674 2.13196 A14 2.03598 0.00032 0.00176 0.00402 0.00578 2.04177 A15 2.10849 -0.00002 0.00041 0.00053 0.00093 2.10942 A16 2.08412 0.00005 -0.00001 0.00011 0.00002 2.08414 A17 2.09487 -0.00000 0.00007 0.00012 0.00018 2.09505 A18 2.10417 -0.00005 -0.00007 -0.00028 -0.00036 2.10381 A19 2.08928 0.00009 0.00074 0.00159 0.00232 2.09160 A20 2.10837 -0.00012 -0.00013 -0.00058 -0.00071 2.10767 A21 2.08552 0.00003 -0.00061 -0.00103 -0.00164 2.08388 A22 2.10064 -0.00025 -0.00110 -0.00249 -0.00353 2.09711 A23 2.09722 0.00023 -0.00042 -0.00024 -0.00073 2.09649 A24 2.08530 0.00002 0.00151 0.00269 0.00414 2.08944 A25 2.11740 0.00015 -0.00022 -0.00024 -0.00062 2.11678 A26 2.17599 -0.00080 -0.00606 -0.01255 -0.01893 2.15706 A27 1.98940 0.00065 0.00603 0.01204 0.01769 2.00708 D1 -2.94433 -0.00004 0.09547 0.16962 0.26519 -2.67914 D2 0.13645 0.00025 0.05189 0.11620 0.16800 0.30445 D3 -0.83669 0.00035 0.09516 0.17164 0.26690 -0.56979 D4 2.24409 0.00065 0.05158 0.11822 0.16971 2.41380 D5 1.24117 0.00045 0.09194 0.16648 0.25851 1.49968 D6 -1.96124 0.00074 0.04836 0.11306 0.16132 -1.79992 D7 2.76893 0.00002 -0.17676 -0.27779 -0.45426 2.31468 D8 -0.36050 -0.00011 -0.16757 -0.26620 -0.43355 -0.79405 D9 -0.31228 -0.00036 -0.13349 -0.22506 -0.35877 -0.67105 D10 2.84147 -0.00050 -0.12431 -0.21347 -0.33807 2.50341 D11 -3.11848 -0.00008 0.01417 0.02237 0.03686 -3.08162 D12 0.01957 -0.00002 0.01195 0.01972 0.03191 0.05148 D13 0.01256 0.00004 0.00620 0.01221 0.01846 0.03102 D14 -3.13258 0.00010 0.00398 0.00956 0.01350 -3.11907 D15 3.12521 0.00013 -0.01146 -0.01615 -0.02762 3.09758 D16 -0.04880 -0.00006 -0.02580 -0.04567 -0.07105 -0.11985 D17 -0.00398 -0.00001 -0.00208 -0.00431 -0.00643 -0.01041 D18 3.10520 -0.00020 -0.01643 -0.03383 -0.04986 3.05534 D19 -0.01180 0.00003 -0.00605 -0.01022 -0.01623 -0.02803 D20 3.13767 -0.00013 -0.00031 -0.00335 -0.00365 3.13402 D21 3.13347 -0.00003 -0.00374 -0.00747 -0.01109 3.12238 D22 -0.00024 -0.00020 0.00200 -0.00060 0.00148 0.00124 D23 0.00210 -0.00013 0.00159 0.00001 0.00159 0.00369 D24 -3.13546 -0.00009 0.00323 0.00385 0.00712 -3.12835 D25 3.13576 0.00003 -0.00417 -0.00689 -0.01104 3.12472 D26 -0.00180 0.00007 -0.00253 -0.00306 -0.00552 -0.00731 D27 0.00617 0.00016 0.00237 0.00763 0.01008 0.01625 D28 -3.12770 0.00009 0.00669 0.01384 0.02067 -3.10703 D29 -3.13940 0.00013 0.00076 0.00385 0.00463 -3.13477 D30 0.00991 0.00005 0.00508 0.01006 0.01522 0.02514 D31 -0.00515 -0.00009 -0.00209 -0.00540 -0.00755 -0.01270 D32 -3.11757 0.00011 0.01091 0.02158 0.03297 -3.08460 D33 3.12877 -0.00002 -0.00638 -0.01157 -0.01812 3.11065 D34 0.01635 0.00018 0.00662 0.01540 0.02240 0.03876 Item Value Threshold Converged? Maximum Force 0.007221 0.000450 NO RMS Force 0.001085 0.000300 NO Maximum Displacement 0.984193 0.001800 NO RMS Displacement 0.230742 0.001200 NO Predicted change in Energy=-6.535001D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025550 0.281295 0.104215 2 6 0 0.065866 -0.363627 1.450471 3 6 0 1.304357 -0.233949 2.313655 4 6 0 1.048187 0.106412 3.652101 5 6 0 2.065195 0.333744 4.561299 6 6 0 3.388584 0.191551 4.155891 7 6 0 3.674626 -0.171113 2.847765 8 6 0 2.642194 -0.373693 1.936733 9 35 0 3.201544 -0.967997 0.190941 10 1 0 4.700301 -0.314118 2.536159 11 1 0 4.201974 0.352320 4.853121 12 1 0 1.828613 0.601147 5.583502 13 1 0 0.010753 0.192976 3.946722 14 8 0 -0.913546 -0.862710 1.936068 15 1 0 -1.074757 0.460403 -0.096201 16 1 0 0.528556 1.212344 0.074703 17 1 0 0.396534 -0.346452 -0.670078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495555 0.000000 3 C 2.629781 1.515177 0.000000 4 C 3.710928 2.456230 1.404602 0.000000 5 C 4.923369 3.763096 2.439889 1.382977 0.000000 6 C 5.299098 4.320645 2.814052 2.395518 1.391378 7 C 4.628503 3.874615 2.430514 2.760825 2.404444 8 C 3.302119 2.621835 1.396928 2.390365 2.778803 9 Br 3.461559 3.432805 2.940078 4.215557 4.699558 10 H 5.348134 4.760163 3.404170 3.841888 3.385957 11 H 6.358389 5.403517 3.897280 3.383680 2.156694 12 H 5.793341 4.595651 3.415279 2.141060 1.082762 13 H 3.843693 2.558146 2.126637 1.081927 2.149012 14 O 2.335159 1.201722 2.336023 2.780713 4.146835 15 H 1.083089 2.090990 3.456835 4.322264 5.618509 16 H 1.083862 2.142546 2.776065 3.780327 4.823146 17 H 1.082475 2.146244 3.120811 4.394425 5.533029 6 7 8 9 10 6 C 0.000000 7 C 1.387278 0.000000 8 C 2.408581 1.391738 0.000000 9 Br 4.135259 2.813813 1.927137 0.000000 10 H 2.144723 1.081461 2.144450 2.859000 0.000000 11 H 1.083319 2.138582 3.386049 4.947729 2.461866 12 H 2.153915 3.389455 3.861496 5.781596 4.286093 13 H 3.384301 3.842426 3.359413 5.063091 4.923281 14 O 4.954533 4.728723 3.589210 4.471075 5.672419 15 H 6.170412 5.623379 4.317900 4.517691 6.393786 16 H 5.087030 4.416060 3.232667 3.451415 5.078613 17 H 5.703665 4.811637 3.440813 2.999292 5.366881 11 12 13 14 15 11 H 0.000000 12 H 2.495638 0.000000 13 H 4.291070 2.479973 0.000000 14 O 6.012823 4.792294 2.451843 0.000000 15 H 7.235424 6.380312 4.194649 2.430377 0.000000 16 H 6.088261 5.693028 4.037296 3.138501 1.779112 17 H 6.743544 6.485064 4.664189 2.962233 1.773428 16 17 16 H 0.000000 17 H 1.732621 0.000000 Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.506414 2.508020 0.831661 2 6 0 -0.522702 1.920343 -0.080612 3 6 0 -0.881819 0.449079 -0.033971 4 6 0 -2.261612 0.186776 -0.017364 5 6 0 -2.765577 -1.096221 0.094722 6 6 0 -1.886161 -2.172399 0.161066 7 6 0 -0.517619 -1.949133 0.118796 8 6 0 -0.023417 -0.651142 0.029815 9 35 0 1.893402 -0.517931 -0.118219 10 1 0 0.169323 -2.784183 0.137767 11 1 0 -2.257288 -3.187344 0.236778 12 1 0 -3.835973 -1.258571 0.111062 13 1 0 -2.924247 1.039076 -0.088527 14 8 0 -1.198847 2.647470 -0.757555 15 1 0 0.264109 3.556152 0.957318 16 1 0 0.515416 2.005072 1.791723 17 1 0 1.505307 2.405684 0.427317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1467892 0.8769511 0.5210149 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 730.7331558342 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.44D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261949/Gau-945276.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999935 0.001308 0.011226 -0.001527 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2958.53958881 A.U. after 16 cycles NFock= 16 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004523625 0.003385861 -0.003492361 2 6 0.010644301 0.006852581 0.002868802 3 6 0.003045777 0.001543798 -0.000929463 4 6 -0.001785831 -0.000042701 -0.002425559 5 6 0.001438404 -0.001451257 0.000627280 6 6 -0.000570189 0.000755142 0.000245017 7 6 0.000060392 -0.000628568 0.000149784 8 6 0.001339126 -0.000646256 0.001213079 9 35 -0.003754454 0.000968767 -0.000916689 10 1 -0.000095839 0.000148347 -0.000339203 11 1 -0.000190651 0.000128462 0.000120540 12 1 0.000002626 0.000395020 -0.000028697 13 1 -0.000073343 0.000055569 0.000848563 14 8 -0.015183844 -0.011807598 0.008632237 15 1 -0.003149751 0.000063243 -0.002552439 16 1 0.002670817 0.005283341 -0.000002150 17 1 0.001078833 -0.005003750 -0.004018741 ------------------------------------------------------------------- Cartesian Forces: Max 0.015183844 RMS 0.003958449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020766565 RMS 0.003634068 Search for a local minimum. Step number 5 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 5.40D-04 DEPred=-6.54D-04 R=-8.26D-01 Trust test=-8.26D-01 RLast= 9.73D-01 DXMaxT set to 1.50D-01 ITU= -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00159 0.00378 0.01487 0.01775 0.02072 Eigenvalues --- 0.02174 0.02194 0.02224 0.02243 0.02260 Eigenvalues --- 0.02286 0.03413 0.07179 0.07672 0.15864 Eigenvalues --- 0.15997 0.15998 0.15999 0.16014 0.16261 Eigenvalues --- 0.16676 0.16895 0.21868 0.22058 0.23001 Eigenvalues --- 0.24540 0.25082 0.25217 0.30211 0.31769 Eigenvalues --- 0.32766 0.34657 0.34936 0.35587 0.35642 Eigenvalues --- 0.35805 0.35859 0.41221 0.41939 0.43035 Eigenvalues --- 0.45775 0.46492 0.47418 0.48317 1.49800 RFO step: Lambda=-1.25722149D-03 EMin= 1.58833082D-03 Quartic linear search produced a step of -0.61774. Iteration 1 RMS(Cart)= 0.12334773 RMS(Int)= 0.01101983 Iteration 2 RMS(Cart)= 0.02214262 RMS(Int)= 0.00026256 Iteration 3 RMS(Cart)= 0.00032079 RMS(Int)= 0.00018031 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00018031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82619 0.01036 0.00968 0.02255 0.03222 2.85841 R2 2.04674 0.00353 0.00384 0.00654 0.01037 2.05711 R3 2.04820 0.00590 0.00465 0.01664 0.02129 2.06949 R4 2.04558 0.00620 0.00655 0.00356 0.01011 2.05569 R5 2.86327 -0.00119 0.00406 -0.00950 -0.00545 2.85782 R6 2.27093 0.02077 0.01070 0.00590 0.01660 2.28753 R7 2.65431 -0.00131 0.00176 -0.00636 -0.00455 2.64976 R8 2.63981 -0.00372 0.00480 -0.01048 -0.00566 2.63415 R9 2.61345 0.00152 -0.00108 0.00468 0.00361 2.61706 R10 2.04455 0.00031 -0.00033 0.00185 0.00151 2.04606 R11 2.62932 0.00045 -0.00049 0.00010 -0.00041 2.62891 R12 2.04612 0.00007 0.00011 0.00005 0.00015 2.04628 R13 2.62158 0.00093 -0.00102 0.00371 0.00265 2.62422 R14 2.04718 -0.00005 0.00007 -0.00032 -0.00025 2.04693 R15 2.63000 -0.00065 0.00105 -0.00353 -0.00249 2.62751 R16 2.04366 -0.00001 -0.00026 0.00050 0.00024 2.04391 R17 3.64176 -0.00056 0.00164 -0.00526 -0.00362 3.63814 A1 1.87244 0.00220 0.00080 0.01322 0.01385 1.88629 A2 1.94302 0.00035 0.00168 0.01228 0.01385 1.95687 A3 1.94979 -0.00202 -0.00477 -0.01529 -0.02005 1.92974 A4 1.92639 -0.00044 -0.00210 0.00973 0.00735 1.93374 A5 1.91906 -0.00137 -0.00148 -0.02228 -0.02380 1.89526 A6 1.85390 0.00119 0.00573 0.00174 0.00752 1.86142 A7 2.12454 -0.00895 0.01071 -0.04296 -0.03146 2.09308 A8 2.08635 0.00674 -0.00613 0.03871 0.03338 2.11973 A9 2.06181 0.00257 0.00094 -0.00584 -0.00410 2.05771 A10 1.99822 0.00563 -0.00324 0.00624 0.00281 2.00102 A11 2.24022 -0.00766 0.00852 -0.01975 -0.01142 2.22881 A12 2.04431 0.00203 -0.00504 0.01416 0.00903 2.05334 A13 2.13196 -0.00216 0.00416 -0.01347 -0.00926 2.12270 A14 2.04177 0.00188 -0.00357 0.01468 0.01107 2.05284 A15 2.10942 0.00029 -0.00058 -0.00117 -0.00178 2.10764 A16 2.08414 0.00036 -0.00001 0.00170 0.00164 2.08577 A17 2.09505 -0.00017 -0.00011 0.00011 -0.00003 2.09502 A18 2.10381 -0.00019 0.00022 -0.00160 -0.00142 2.10240 A19 2.09160 0.00016 -0.00143 0.00475 0.00324 2.09484 A20 2.10767 -0.00033 0.00044 -0.00381 -0.00335 2.10432 A21 2.08388 0.00016 0.00101 -0.00103 0.00001 2.08389 A22 2.09711 -0.00162 0.00218 -0.00835 -0.00621 2.09089 A23 2.09649 0.00112 0.00045 0.00390 0.00438 2.10088 A24 2.08944 0.00050 -0.00256 0.00445 0.00192 2.09136 A25 2.11678 0.00122 0.00038 0.00040 0.00080 2.11759 A26 2.15706 -0.00747 0.01169 -0.03453 -0.02283 2.13423 A27 2.00708 0.00630 -0.01092 0.03055 0.01962 2.02670 D1 -2.67914 -0.00234 -0.16382 0.20613 0.04224 -2.63690 D2 0.30445 0.00064 -0.10378 0.13023 0.02633 0.33077 D3 -0.56979 -0.00126 -0.16487 0.23386 0.06915 -0.50064 D4 2.41380 0.00172 -0.10484 0.15797 0.05324 2.46703 D5 1.49968 -0.00087 -0.15969 0.23412 0.07442 1.57410 D6 -1.79992 0.00211 -0.09965 0.15823 0.05851 -1.74141 D7 2.31468 0.00286 0.28061 -0.03929 0.24117 2.55585 D8 -0.79405 0.00249 0.26782 -0.06468 0.20327 -0.59078 D9 -0.67105 -0.00046 0.22163 0.03162 0.25312 -0.41793 D10 2.50341 -0.00083 0.20884 0.00623 0.21522 2.71863 D11 -3.08162 -0.00032 -0.02277 0.00360 -0.01944 -3.10107 D12 0.05148 -0.00006 -0.01971 0.00951 -0.01044 0.04103 D13 0.03102 -0.00019 -0.01140 0.02531 0.01401 0.04503 D14 -3.11907 0.00007 -0.00834 0.03122 0.02301 -3.09606 D15 3.09758 0.00041 0.01706 0.01341 0.03031 3.12789 D16 -0.11985 0.00153 0.04389 -0.04536 -0.00149 -0.12134 D17 -0.01041 -0.00002 0.00397 -0.01240 -0.00846 -0.01887 D18 3.05534 0.00109 0.03080 -0.07117 -0.04026 3.01508 D19 -0.02803 0.00037 0.01002 -0.01017 -0.00025 -0.02828 D20 3.13402 -0.00007 0.00226 -0.02179 -0.01961 3.11441 D21 3.12238 0.00009 0.00685 -0.01638 -0.00959 3.11279 D22 0.00124 -0.00035 -0.00091 -0.02800 -0.02895 -0.02770 D23 0.00369 -0.00029 -0.00098 -0.01827 -0.01928 -0.01559 D24 -3.12835 -0.00030 -0.00440 -0.00628 -0.01067 -3.13902 D25 3.12472 0.00015 0.00682 -0.00657 0.00018 3.12490 D26 -0.00731 0.00013 0.00341 0.00542 0.00878 0.00147 D27 0.01625 0.00010 -0.00622 0.03102 0.02483 0.04108 D28 -3.10703 -0.00015 -0.01277 0.03077 0.01804 -3.08900 D29 -3.13477 0.00012 -0.00286 0.01919 0.01630 -3.11846 D30 0.02514 -0.00014 -0.00940 0.01893 0.00951 0.03465 D31 -0.01270 0.00003 0.00466 -0.01546 -0.01083 -0.02353 D32 -3.08460 -0.00044 -0.02037 0.04113 0.02081 -3.06379 D33 3.11065 0.00029 0.01119 -0.01521 -0.00404 3.10661 D34 0.03876 -0.00018 -0.01384 0.04138 0.02759 0.06635 Item Value Threshold Converged? Maximum Force 0.020767 0.000450 NO RMS Force 0.003634 0.000300 NO Maximum Displacement 0.467061 0.001800 NO RMS Displacement 0.141076 0.001200 NO Predicted change in Energy=-1.028446D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039702 0.201993 0.060863 2 6 0 0.030719 -0.289801 1.491261 3 6 0 1.275857 -0.163660 2.340235 4 6 0 1.034315 0.071371 3.701324 5 6 0 2.070484 0.257682 4.601075 6 6 0 3.386373 0.178179 4.156733 7 6 0 3.653787 -0.104625 2.823713 8 6 0 2.603365 -0.259215 1.925947 9 35 0 3.087210 -0.779691 0.136681 10 1 0 4.674033 -0.215785 2.482277 11 1 0 4.210012 0.318674 4.846061 12 1 0 1.854086 0.462515 5.642114 13 1 0 0.003170 0.102475 4.030064 14 8 0 -0.996626 -0.622163 2.038455 15 1 0 -0.972840 0.506572 -0.197962 16 1 0 0.743834 1.027623 -0.086924 17 1 0 0.345950 -0.593610 -0.614850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512607 0.000000 3 C 2.618648 1.512295 0.000000 4 C 3.776145 2.453982 1.402192 0.000000 5 C 4.974002 3.759165 2.433178 1.384886 0.000000 6 C 5.289322 4.310935 2.805494 2.398120 1.391159 7 C 4.559491 3.864756 2.427300 2.768177 2.407723 8 C 3.203688 2.609290 1.393931 2.392314 2.776230 9 Br 3.202617 3.378907 2.918244 4.200638 4.694751 10 H 5.245455 4.748468 3.401543 3.849166 3.389977 11 H 6.348482 5.393646 3.888583 3.384765 2.154372 12 H 5.874540 4.595675 3.410110 2.142822 1.082843 13 H 3.970617 2.569078 2.132154 1.082728 2.150333 14 O 2.379933 1.210506 2.337836 2.714930 4.092470 15 H 1.088578 2.120098 3.456631 4.407097 5.688104 16 H 1.095129 2.175961 2.755596 3.917859 4.932560 17 H 1.087824 2.151133 3.127637 4.421018 5.559189 6 7 8 9 10 6 C 0.000000 7 C 1.388680 0.000000 8 C 2.404334 1.390420 0.000000 9 Br 4.143409 2.827873 1.925221 0.000000 10 H 2.148739 1.081590 2.144540 2.887528 0.000000 11 H 1.083187 2.139734 3.382652 4.964409 2.467476 12 H 2.152930 3.391748 3.859043 5.776977 4.289145 13 H 3.386420 3.850348 3.364394 5.044597 4.930912 14 O 4.933389 4.744557 3.619990 4.507691 5.702499 15 H 6.170410 5.559655 4.229263 4.272057 6.292270 16 H 5.070819 4.268679 3.027451 2.967793 4.857296 17 H 5.710327 4.796312 3.415171 2.848496 5.335470 11 12 13 14 15 11 H 0.000000 12 H 2.490939 0.000000 13 H 4.290701 2.480771 0.000000 14 O 5.989733 4.721170 2.343331 0.000000 15 H 7.234600 6.488447 4.357992 2.505229 0.000000 16 H 6.070531 5.862925 4.284166 3.204409 1.797441 17 H 6.751651 6.522229 4.709274 2.973778 1.767316 16 17 16 H 0.000000 17 H 1.750832 0.000000 Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.924650 2.320934 0.668644 2 6 0 -0.343673 1.941509 -0.063048 3 6 0 -0.849153 0.517261 -0.007892 4 6 0 -2.245516 0.391097 -0.027808 5 6 0 -2.864352 -0.844386 0.064566 6 6 0 -2.087392 -1.995480 0.146054 7 6 0 -0.702164 -1.902427 0.115779 8 6 0 -0.094731 -0.653270 0.053344 9 35 0 1.822856 -0.650818 -0.117913 10 1 0 -0.093585 -2.796448 0.129755 11 1 0 -2.553367 -2.970774 0.216491 12 1 0 -3.945179 -0.910008 0.071982 13 1 0 -2.830179 1.297828 -0.118956 14 8 0 -1.067736 2.781075 -0.549039 15 1 0 0.851718 3.370198 0.949229 16 1 0 1.095631 1.693772 1.549973 17 1 0 1.790858 2.194014 0.022939 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1876925 0.8849432 0.5229645 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 735.1098654587 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.43D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/261949/Gau-945276.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998943 -0.003064 0.003210 0.045748 Ang= -5.27 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998841 -0.005883 -0.008699 0.046979 Ang= -5.52 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) = -2958.53990466 A.U. after 13 cycles NFock= 13 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000931554 0.000025842 -0.001434328 2 6 0.004613869 0.013296881 0.003466434 3 6 -0.002652829 -0.003782511 0.000456228 4 6 0.002117035 0.001389884 0.002106420 5 6 -0.000297454 0.000324822 -0.000584926 6 6 0.000306240 -0.000287206 -0.000133819 7 6 0.000389569 0.001109246 -0.000393412 8 6 0.001582081 -0.003505653 0.000538101 9 35 0.003706025 0.000260392 0.000221305 10 1 -0.000104063 0.000369707 -0.000147850 11 1 0.000106043 -0.000178858 0.000119191 12 1 0.000099435 -0.000256871 0.000124908 13 1 0.000543058 0.000560598 -0.000871000 14 8 -0.005425940 -0.005884445 -0.003713158 15 1 -0.000578780 0.000378385 0.000328011 16 1 -0.002869255 -0.001942935 0.001265998 17 1 -0.000603480 -0.001877277 -0.001348102 ------------------------------------------------------------------- Cartesian Forces: Max 0.013296881 RMS 0.002715548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009404351 RMS 0.002434920 Search for a local minimum. Step number 6 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 6 4 DE= 2.24D-04 DEPred=-1.03D-03 R=-2.18D-01 Trust test=-2.18D-01 RLast= 7.87D-01 DXMaxT set to 7.49D-02 ITU= -1 -1 1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58757. Iteration 1 RMS(Cart)= 0.08235569 RMS(Int)= 0.00363122 Iteration 2 RMS(Cart)= 0.00624129 RMS(Int)= 0.00014499 Iteration 3 RMS(Cart)= 0.00003731 RMS(Int)= 0.00014217 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85841 -0.00002 -0.00973 0.00000 -0.00973 2.84868 R2 2.05711 0.00057 -0.00245 0.00000 -0.00245 2.05467 R3 2.06949 -0.00348 -0.00808 0.00000 -0.00808 2.06141 R4 2.05569 0.00204 0.00029 0.00000 0.00029 2.05598 R5 2.85782 0.00524 0.00706 0.00000 0.00706 2.86488 R6 2.28753 0.00454 0.00043 0.00000 0.00043 2.28795 R7 2.64976 0.00154 0.00435 0.00000 0.00435 2.65411 R8 2.63415 0.00665 0.00789 0.00000 0.00786 2.64201 R9 2.61706 -0.00042 -0.00315 0.00000 -0.00313 2.61393 R10 2.04606 -0.00077 -0.00121 0.00000 -0.00121 2.04485 R11 2.62891 -0.00087 -0.00022 0.00000 -0.00019 2.62872 R12 2.04628 0.00005 0.00001 0.00000 0.00001 2.04629 R13 2.62422 -0.00107 -0.00253 0.00000 -0.00252 2.62170 R14 2.04693 0.00013 0.00021 0.00000 0.00021 2.04714 R15 2.62751 0.00027 0.00246 0.00000 0.00244 2.62995 R16 2.04391 -0.00009 -0.00039 0.00000 -0.00039 2.04352 R17 3.63814 0.00066 0.00369 0.00000 0.00369 3.64183 A1 1.88629 -0.00083 -0.00737 0.00000 -0.00734 1.87895 A2 1.95687 -0.00061 -0.00654 0.00000 -0.00651 1.95036 A3 1.92974 0.00044 0.00724 0.00000 0.00724 1.93698 A4 1.93374 0.00001 -0.00631 0.00000 -0.00625 1.92749 A5 1.89526 -0.00008 0.01257 0.00000 0.01258 1.90784 A6 1.86142 0.00112 0.00103 0.00000 0.00102 1.86244 A7 2.09308 0.00764 0.02867 0.00000 0.02911 2.12219 A8 2.11973 -0.00940 -0.02544 0.00000 -0.02497 2.09476 A9 2.05771 0.00227 0.00330 0.00000 0.00372 2.06143 A10 2.00102 -0.00210 -0.00474 0.00000 -0.00470 1.99632 A11 2.22881 0.00582 0.01481 0.00000 0.01484 2.24365 A12 2.05334 -0.00372 -0.01010 0.00000 -0.01014 2.04321 A13 2.12270 0.00222 0.00940 0.00000 0.00942 2.13212 A14 2.05284 -0.00168 -0.00990 0.00000 -0.00991 2.04293 A15 2.10764 -0.00054 0.00050 0.00000 0.00049 2.10813 A16 2.08577 0.00051 -0.00097 0.00000 -0.00092 2.08485 A17 2.09502 -0.00014 -0.00009 0.00000 -0.00011 2.09491 A18 2.10240 -0.00037 0.00104 0.00000 0.00102 2.10342 A19 2.09484 -0.00030 -0.00327 0.00000 -0.00323 2.09162 A20 2.10432 0.00016 0.00238 0.00000 0.00238 2.10669 A21 2.08389 0.00014 0.00096 0.00000 0.00095 2.08484 A22 2.09089 0.00131 0.00573 0.00000 0.00570 2.09660 A23 2.10088 -0.00055 -0.00215 0.00000 -0.00213 2.09874 A24 2.09136 -0.00077 -0.00356 0.00000 -0.00355 2.08781 A25 2.11759 -0.00000 -0.00011 0.00000 0.00002 2.11761 A26 2.13423 0.00666 0.02453 0.00000 0.02473 2.15896 A27 2.02670 -0.00657 -0.02192 0.00000 -0.02168 2.00502 D1 -2.63690 -0.00147 -0.18064 0.00000 -0.18076 -2.81766 D2 0.33077 0.00220 -0.11418 0.00000 -0.11401 0.21677 D3 -0.50064 -0.00242 -0.19745 0.00000 -0.19763 -0.69827 D4 2.46703 0.00124 -0.13100 0.00000 -0.13087 2.33616 D5 1.57410 -0.00112 -0.19562 0.00000 -0.19577 1.37833 D6 -1.74141 0.00255 -0.12916 0.00000 -0.12901 -1.87042 D7 2.55585 -0.00069 0.12520 0.00000 0.12500 2.68085 D8 -0.59078 -0.00024 0.13531 0.00000 0.13501 -0.45577 D9 -0.41793 -0.00305 0.06208 0.00000 0.06237 -0.35556 D10 2.71863 -0.00260 0.07218 0.00000 0.07238 2.79101 D11 -3.10107 0.00027 -0.01023 0.00000 -0.01029 -3.11136 D12 0.04103 0.00004 -0.01261 0.00000 -0.01263 0.02840 D13 0.04503 -0.00015 -0.01908 0.00000 -0.01916 0.02587 D14 -3.09606 -0.00039 -0.02145 0.00000 -0.02150 -3.11756 D15 3.12789 -0.00082 -0.00158 0.00000 -0.00146 3.12643 D16 -0.12134 -0.00030 0.04262 0.00000 0.04236 -0.07898 D17 -0.01887 -0.00035 0.00875 0.00000 0.00880 -0.01007 D18 3.01508 0.00017 0.05295 0.00000 0.05262 3.06770 D19 -0.02828 0.00025 0.00968 0.00000 0.00971 -0.01857 D20 3.11441 0.00015 0.01367 0.00000 0.01369 3.12810 D21 3.11279 0.00049 0.01215 0.00000 0.01213 3.12492 D22 -0.02770 0.00039 0.01614 0.00000 0.01611 -0.01160 D23 -0.01559 0.00002 0.01039 0.00000 0.01041 -0.00518 D24 -3.13902 -0.00016 0.00209 0.00000 0.00205 -3.13697 D25 3.12490 0.00012 0.00638 0.00000 0.00641 3.13131 D26 0.00147 -0.00006 -0.00192 0.00000 -0.00195 -0.00048 D27 0.04108 -0.00053 -0.02051 0.00000 -0.02058 0.02050 D28 -3.08900 -0.00042 -0.02274 0.00000 -0.02286 -3.11186 D29 -3.11846 -0.00035 -0.01230 0.00000 -0.01231 -3.13078 D30 0.03465 -0.00024 -0.01453 0.00000 -0.01459 0.02006 D31 -0.02353 0.00074 0.01080 0.00000 0.01086 -0.01267 D32 -3.06379 -0.00051 -0.03160 0.00000 -0.03195 -3.09574 D33 3.10661 0.00063 0.01302 0.00000 0.01314 3.11975 D34 0.06635 -0.00061 -0.02938 0.00000 -0.02967 0.03668 Item Value Threshold Converged? Maximum Force 0.009404 0.000450 NO RMS Force 0.002435 0.000300 NO Maximum Displacement 0.322635 0.001800 NO RMS Displacement 0.082748 0.001200 NO Predicted change in Energy=-2.197173D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019437 0.150063 0.035675 2 6 0 0.016271 -0.205511 1.500594 3 6 0 1.275667 -0.123320 2.340542 4 6 0 1.046593 0.092426 3.709330 5 6 0 2.081776 0.228693 4.616609 6 6 0 3.396776 0.129117 4.174002 7 6 0 3.657381 -0.111234 2.832719 8 6 0 2.607109 -0.228237 1.927129 9 35 0 3.136463 -0.639951 0.120400 10 1 0 4.676247 -0.217222 2.486207 11 1 0 4.222906 0.228304 4.867690 12 1 0 1.865664 0.406607 5.662651 13 1 0 0.015550 0.150704 4.032550 14 8 0 -1.026986 -0.459518 2.060028 15 1 0 -1.010014 0.335841 -0.260809 16 1 0 0.637935 1.025613 -0.166383 17 1 0 0.424656 -0.663840 -0.561868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507458 0.000000 3 C 2.639178 1.516029 0.000000 4 C 3.814985 2.455370 1.404493 0.000000 5 C 5.024378 3.763561 2.440124 1.383231 0.000000 6 C 5.341592 4.322834 2.815031 2.395960 1.391057 7 C 4.596342 3.878288 2.432066 2.761546 2.404234 8 C 3.227499 2.625812 1.398090 2.390456 2.778141 9 Br 3.216699 3.439370 2.942533 4.217150 4.699234 10 H 5.275025 4.763081 3.404994 3.842695 3.386552 11 H 6.404970 5.405673 3.898248 3.383671 2.155801 12 H 5.927666 4.595395 3.415454 2.141273 1.082849 13 H 3.996876 2.556890 2.127410 1.082089 2.148604 14 O 2.358939 1.210732 2.343913 2.706394 4.083398 15 H 1.087284 2.109233 3.493164 4.477822 5.775799 16 H 1.090852 2.163549 2.830446 4.007367 5.059325 17 H 1.087979 2.151881 3.072518 4.381995 5.509926 6 7 8 9 10 6 C 0.000000 7 C 1.387344 0.000000 8 C 2.408260 1.391710 0.000000 9 Br 4.134116 2.812041 1.927172 0.000000 10 H 2.146078 1.081385 2.143367 2.854239 0.000000 11 H 1.083297 2.139208 3.386168 4.946816 2.464848 12 H 2.153457 3.389236 3.860945 5.781588 4.286996 13 H 3.384252 3.843324 3.360443 5.066572 4.924292 14 O 4.938121 4.760425 3.643871 4.596631 5.724264 15 H 6.255404 5.617327 4.264837 4.276770 6.339207 16 H 5.220522 4.405007 3.135694 3.016453 4.988871 17 H 5.647189 4.720075 3.338855 2.796419 5.250358 11 12 13 14 15 11 H 0.000000 12 H 2.494062 0.000000 13 H 4.290143 2.479040 0.000000 14 O 5.993115 4.700690 2.313027 0.000000 15 H 7.327791 6.584976 4.418030 2.453399 0.000000 16 H 6.231341 5.989000 4.334036 3.151902 1.788977 17 H 6.686010 6.478194 4.683965 3.003889 1.774339 16 17 16 H 0.000000 17 H 1.748185 0.000000 Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.853480 2.409419 0.513316 2 6 0 -0.467388 1.945831 -0.045989 3 6 0 -0.878103 0.487005 -0.007457 4 6 0 -2.266577 0.275544 -0.002366 5 6 0 -2.818227 -0.991057 0.066430 6 6 0 -1.980333 -2.100568 0.110679 7 6 0 -0.604119 -1.928021 0.079291 8 6 0 -0.061688 -0.647384 0.028372 9 35 0 1.860844 -0.585309 -0.089984 10 1 0 0.052876 -2.786923 0.085592 11 1 0 -2.390613 -3.101930 0.160443 12 1 0 -3.894032 -1.113534 0.080709 13 1 0 -2.898152 1.152723 -0.053242 14 8 0 -1.276376 2.756037 -0.439658 15 1 0 0.784273 3.482170 0.676417 16 1 0 1.100021 1.897671 1.444600 17 1 0 1.664804 2.202729 -0.181472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1819633 0.8798325 0.5143997 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 733.1961231701 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.40D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/261949/Gau-945276.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999770 -0.001305 0.000972 0.021390 Ang= -2.46 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999699 0.001703 -0.002299 -0.024378 Ang= 2.81 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) = -2958.54037180 A.U. after 10 cycles NFock= 10 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000612539 0.000538857 -0.001159298 2 6 0.004721798 0.006092474 0.000661546 3 6 -0.000943166 -0.001125746 0.000108321 4 6 0.000626935 0.000692691 0.000529811 5 6 0.000047091 -0.000225500 -0.000121884 6 6 -0.000028115 -0.000004631 -0.000056219 7 6 0.000213747 0.000252096 -0.000193901 8 6 0.000819111 -0.001328449 0.000188657 9 35 0.001708426 -0.000041904 0.000322541 10 1 -0.000063178 0.000148019 -0.000122952 11 1 0.000009566 -0.000006601 0.000058317 12 1 0.000050454 0.000039290 0.000042555 13 1 0.000211345 0.000150860 -0.000233640 14 8 -0.005459038 -0.004093475 0.000974269 15 1 -0.000897614 0.000226411 -0.000385708 16 1 0.000050230 0.000287465 0.000230314 17 1 -0.000455054 -0.001601858 -0.000842729 ------------------------------------------------------------------- Cartesian Forces: Max 0.006092474 RMS 0.001554273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006013094 RMS 0.001268948 Search for a local minimum. Step number 7 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 6 4 7 ITU= 0 -1 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00537 0.01628 0.01906 0.02098 Eigenvalues --- 0.02169 0.02195 0.02220 0.02244 0.02249 Eigenvalues --- 0.02284 0.03737 0.07218 0.07666 0.15903 Eigenvalues --- 0.15997 0.15999 0.16000 0.16002 0.16128 Eigenvalues --- 0.16893 0.17172 0.22000 0.22541 0.24453 Eigenvalues --- 0.24635 0.25009 0.25409 0.29894 0.30570 Eigenvalues --- 0.33942 0.34776 0.35022 0.35588 0.35642 Eigenvalues --- 0.35818 0.35860 0.38383 0.42084 0.44812 Eigenvalues --- 0.46395 0.47398 0.48264 0.53198 0.97526 RFO step: Lambda=-1.13508655D-03 EMin= 6.18536539D-07 Quartic linear search produced a step of -0.00990. Maximum step size ( 0.075) exceeded in Quadratic search. -- Step size scaled by 0.820 Iteration 1 RMS(Cart)= 0.11850385 RMS(Int)= 0.01591414 Iteration 2 RMS(Cart)= 0.03965597 RMS(Int)= 0.00067464 Iteration 3 RMS(Cart)= 0.00095985 RMS(Int)= 0.00005431 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00005431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84868 0.00196 -0.00007 -0.00075 -0.00082 2.84787 R2 2.05467 0.00099 -0.00002 -0.00124 -0.00125 2.05342 R3 2.06141 0.00022 -0.00006 0.00092 0.00086 2.06227 R4 2.05598 0.00149 0.00000 -0.00428 -0.00428 2.05170 R5 2.86488 0.00241 0.00005 -0.00211 -0.00206 2.86282 R6 2.28795 0.00601 0.00000 -0.00584 -0.00584 2.28211 R7 2.65411 0.00057 0.00003 -0.00219 -0.00215 2.65195 R8 2.64201 0.00307 0.00006 -0.00400 -0.00392 2.63808 R9 2.61393 -0.00009 -0.00002 0.00175 0.00172 2.61564 R10 2.04485 -0.00026 -0.00001 0.00039 0.00038 2.04523 R11 2.62872 -0.00052 -0.00000 0.00007 0.00005 2.62876 R12 2.04629 0.00004 0.00000 -0.00003 -0.00003 2.04625 R13 2.62170 -0.00042 -0.00002 0.00126 0.00124 2.62294 R14 2.04714 0.00004 0.00000 -0.00008 -0.00007 2.04706 R15 2.62995 0.00003 0.00002 -0.00154 -0.00151 2.62844 R16 2.04352 -0.00003 -0.00000 0.00029 0.00029 2.04381 R17 3.64183 0.00018 0.00003 -0.00220 -0.00218 3.63965 A1 1.87895 0.00006 -0.00005 0.00168 0.00163 1.88058 A2 1.95036 -0.00021 -0.00005 -0.00024 -0.00029 1.95007 A3 1.93698 -0.00007 0.00005 0.00367 0.00372 1.94069 A4 1.92749 -0.00001 -0.00004 0.00299 0.00294 1.93043 A5 1.90784 -0.00039 0.00009 -0.00416 -0.00408 1.90376 A6 1.86244 0.00061 0.00001 -0.00401 -0.00401 1.85844 A7 2.12219 0.00296 0.00019 -0.01277 -0.01266 2.10954 A8 2.09476 -0.00303 -0.00018 0.01217 0.01190 2.10666 A9 2.06143 0.00020 0.00002 -0.00168 -0.00173 2.05969 A10 1.99632 -0.00167 -0.00003 0.00195 0.00187 1.99819 A11 2.24365 0.00330 0.00010 -0.00705 -0.00700 2.23665 A12 2.04321 -0.00163 -0.00007 0.00505 0.00499 2.04820 A13 2.13212 0.00096 0.00007 -0.00462 -0.00456 2.12757 A14 2.04293 -0.00062 -0.00007 0.00467 0.00460 2.04753 A15 2.10813 -0.00035 0.00000 -0.00005 -0.00004 2.10809 A16 2.08485 0.00022 -0.00001 0.00028 0.00025 2.08510 A17 2.09491 -0.00005 -0.00000 0.00030 0.00031 2.09522 A18 2.10342 -0.00017 0.00001 -0.00059 -0.00057 2.10285 A19 2.09162 -0.00009 -0.00002 0.00166 0.00162 2.09323 A20 2.10669 0.00001 0.00002 -0.00087 -0.00085 2.10584 A21 2.08484 0.00008 0.00001 -0.00082 -0.00080 2.08403 A22 2.09660 0.00056 0.00004 -0.00268 -0.00261 2.09398 A23 2.09874 -0.00016 -0.00002 0.00014 0.00011 2.09885 A24 2.08781 -0.00040 -0.00002 0.00250 0.00246 2.09027 A25 2.11761 -0.00002 -0.00000 -0.00002 -0.00009 2.11751 A26 2.15896 0.00316 0.00017 -0.01262 -0.01258 2.14638 A27 2.00502 -0.00313 -0.00015 0.01112 0.01080 2.01582 D1 -2.81766 -0.00056 -0.00125 0.18764 0.18642 -2.63124 D2 0.21677 0.00094 -0.00080 0.16233 0.16150 0.37826 D3 -0.69827 -0.00066 -0.00137 0.19231 0.19098 -0.50729 D4 2.33616 0.00084 -0.00091 0.16700 0.16605 2.50221 D5 1.37833 -0.00008 -0.00136 0.18953 0.18821 1.56654 D6 -1.87042 0.00142 -0.00090 0.16422 0.16329 -1.70714 D7 2.68085 -0.00031 0.00087 -0.28150 -0.28055 2.40029 D8 -0.45577 -0.00020 0.00094 -0.26752 -0.26653 -0.72230 D9 -0.35556 -0.00159 0.00043 -0.25750 -0.25712 -0.61268 D10 2.79101 -0.00147 0.00050 -0.24352 -0.24309 2.54792 D11 -3.11136 0.00008 -0.00007 0.02372 0.02376 -3.08760 D12 0.02840 0.00000 -0.00009 0.02266 0.02264 0.05105 D13 0.02587 -0.00001 -0.00013 0.01141 0.01130 0.03717 D14 -3.11756 -0.00009 -0.00015 0.01035 0.01019 -3.10737 D15 3.12643 -0.00029 -0.00001 -0.01907 -0.01910 3.10733 D16 -0.07898 -0.00019 0.00030 -0.04919 -0.04873 -0.12772 D17 -0.01007 -0.00017 0.00006 -0.00476 -0.00472 -0.01479 D18 3.06770 -0.00007 0.00037 -0.03488 -0.03435 3.03335 D19 -0.01857 0.00011 0.00007 -0.00728 -0.00720 -0.02578 D20 3.12810 -0.00003 0.00009 -0.00558 -0.00549 3.12261 D21 3.12492 0.00019 0.00008 -0.00618 -0.00606 3.11886 D22 -0.01160 0.00006 0.00011 -0.00448 -0.00434 -0.01594 D23 -0.00518 -0.00007 0.00007 -0.00374 -0.00368 -0.00886 D24 -3.13697 -0.00011 0.00001 -0.00021 -0.00018 -3.13715 D25 3.13131 0.00006 0.00004 -0.00544 -0.00540 3.12591 D26 -0.00048 0.00002 -0.00001 -0.00191 -0.00190 -0.00238 D27 0.02050 -0.00010 -0.00014 0.01023 0.01011 0.03061 D28 -3.11186 -0.00009 -0.00016 0.01466 0.01456 -3.09730 D29 -3.13078 -0.00007 -0.00009 0.00675 0.00666 -3.12411 D30 0.02006 -0.00005 -0.00010 0.01117 0.01111 0.03116 D31 -0.01267 0.00024 0.00007 -0.00590 -0.00585 -0.01851 D32 -3.09574 -0.00006 -0.00022 0.02251 0.02247 -3.07326 D33 3.11975 0.00022 0.00009 -0.01031 -0.01028 3.10947 D34 0.03668 -0.00007 -0.00020 0.01810 0.01804 0.05472 Item Value Threshold Converged? Maximum Force 0.006013 0.000450 NO RMS Force 0.001269 0.000300 NO Maximum Displacement 0.673345 0.001800 NO RMS Displacement 0.150176 0.001200 NO Predicted change in Energy=-8.182826D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000385 0.259860 0.085986 2 6 0 0.051458 -0.339653 1.467660 3 6 0 1.293574 -0.209780 2.325168 4 6 0 1.041419 0.090911 3.672538 5 6 0 2.065894 0.305600 4.578188 6 6 0 3.386752 0.192614 4.156671 7 6 0 3.667081 -0.143472 2.839477 8 6 0 2.628140 -0.331039 1.933909 9 35 0 3.156381 -0.907893 0.173865 10 1 0 4.691028 -0.272861 2.516182 11 1 0 4.203432 0.352513 4.850150 12 1 0 1.836915 0.553097 5.607186 13 1 0 0.006243 0.152653 3.982303 14 8 0 -0.937780 -0.815837 1.970706 15 1 0 -1.034700 0.517983 -0.124517 16 1 0 0.639597 1.139922 0.003123 17 1 0 0.348380 -0.446085 -0.661529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507026 0.000000 3 C 2.628465 1.514938 0.000000 4 C 3.738616 2.454973 1.403354 0.000000 5 C 4.944843 3.761607 2.436840 1.384139 0.000000 6 C 5.296007 4.317206 2.810287 2.396938 1.391081 7 C 4.603770 3.872092 2.429495 2.764603 2.405947 8 C 3.266976 2.618540 1.396014 2.391350 2.777344 9 Br 3.366979 3.411355 2.930105 4.208490 4.696785 10 H 5.310273 4.757043 3.403404 3.845664 3.387892 11 H 6.354363 5.399928 3.893454 3.384307 2.155280 12 H 5.826260 4.595708 3.413040 2.142263 1.082831 13 H 3.897797 2.562779 2.129477 1.082292 2.149566 14 O 2.363895 1.207642 2.339207 2.763269 4.132631 15 H 1.086621 2.109576 3.457088 4.348596 5.636863 16 H 1.091308 2.163312 2.764286 3.837511 4.864322 17 H 1.085714 2.152426 3.141591 4.421855 5.565026 6 7 8 9 10 6 C 0.000000 7 C 1.387998 0.000000 8 C 2.406319 1.390911 0.000000 9 Br 4.138469 2.819688 1.926020 0.000000 10 H 2.146860 1.081540 2.144279 2.871385 0.000000 11 H 1.083258 2.139271 3.384265 4.955056 2.465005 12 H 2.153122 3.390417 3.860142 5.778967 4.287478 13 H 3.385238 3.846489 3.362174 5.054930 4.927248 14 O 4.949443 4.734087 3.598912 4.472053 5.681183 15 H 6.163090 5.597279 4.286532 4.437039 6.354737 16 H 5.069143 4.342542 3.137829 3.249139 4.972476 17 H 5.731901 4.833466 3.456420 2.965808 5.383906 11 12 13 14 15 11 H 0.000000 12 H 2.492737 0.000000 13 H 4.290629 2.480314 0.000000 14 O 6.007354 4.774610 2.423979 0.000000 15 H 7.225838 6.410915 4.252412 2.485645 0.000000 16 H 6.067504 5.760508 4.148459 3.191315 1.790634 17 H 6.773315 6.520037 4.694754 2.952894 1.769384 16 17 16 H 0.000000 17 H 1.744130 0.000000 Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.710237 2.430680 0.795985 2 6 0 -0.423625 1.938394 -0.066069 3 6 0 -0.862835 0.489265 -0.019601 4 6 0 -2.253738 0.302743 -0.018870 5 6 0 -2.823052 -0.954678 0.084162 6 6 0 -2.000687 -2.074128 0.159360 7 6 0 -0.621373 -1.924163 0.120075 8 6 0 -0.062473 -0.652852 0.042409 9 35 0 1.855661 -0.599112 -0.123202 10 1 0 0.021977 -2.793384 0.136858 11 1 0 -2.425715 -3.067546 0.236302 12 1 0 -3.900397 -1.062474 0.099399 13 1 0 -2.873364 1.186411 -0.099792 14 8 0 -1.091557 2.713178 -0.707921 15 1 0 0.530216 3.480176 1.012544 16 1 0 0.793741 1.856614 1.720338 17 1 0 1.663143 2.332145 0.285068 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1589455 0.8807359 0.5226404 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 732.0732443111 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.43D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261949/Gau-945276.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999964 0.001351 0.007465 0.003739 Ang= 0.97 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2958.54070312 A.U. after 14 cycles NFock= 14 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002934455 0.003231200 -0.000735420 2 6 0.006781096 0.004587918 0.002231460 3 6 -0.000170334 0.000617801 -0.000372368 4 6 -0.000062635 0.000317517 -0.000391656 5 6 0.000635351 -0.000275431 0.000006142 6 6 -0.000137238 0.000214650 0.000199036 7 6 0.000070263 0.000245048 -0.000021955 8 6 0.001026922 -0.001941211 0.000833228 9 35 -0.001523115 0.000997983 -0.000699202 10 1 -0.000114994 0.000208558 -0.000229642 11 1 -0.000055085 -0.000095553 0.000134983 12 1 0.000009326 -0.000013038 0.000043814 13 1 0.000165662 0.000278703 0.000094100 14 8 -0.007840372 -0.005365537 0.001381547 15 1 -0.001427433 0.000234485 -0.000936910 16 1 -0.000435479 0.000496562 0.000378571 17 1 0.000143611 -0.003739654 -0.001915732 ------------------------------------------------------------------- Cartesian Forces: Max 0.007840372 RMS 0.002058144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009113659 RMS 0.001652043 Search for a local minimum. Step number 8 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 DE= -3.31D-04 DEPred=-8.18D-04 R= 4.05D-01 Trust test= 4.05D-01 RLast= 6.85D-01 DXMaxT set to 7.49D-02 ITU= 0 0 -1 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00485 0.01347 0.01650 0.02072 Eigenvalues --- 0.02172 0.02193 0.02222 0.02245 0.02253 Eigenvalues --- 0.02274 0.02928 0.07078 0.07717 0.15703 Eigenvalues --- 0.15989 0.15998 0.16000 0.16000 0.16073 Eigenvalues --- 0.16873 0.17373 0.20412 0.22007 0.22831 Eigenvalues --- 0.24540 0.24983 0.25545 0.30327 0.31594 Eigenvalues --- 0.33478 0.34847 0.35587 0.35642 0.35784 Eigenvalues --- 0.35859 0.36151 0.37888 0.41940 0.43941 Eigenvalues --- 0.46262 0.46513 0.47436 0.48313 1.03270 RFO step: Lambda=-6.44194447D-04 EMin= 3.99956023D-06 Quartic linear search produced a step of -0.25645. Iteration 1 RMS(Cart)= 0.03894402 RMS(Int)= 0.00080446 Iteration 2 RMS(Cart)= 0.00094391 RMS(Int)= 0.00012257 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00012257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84787 0.00299 0.00021 0.00418 0.00438 2.85225 R2 2.05342 0.00160 0.00032 0.00297 0.00329 2.05671 R3 2.06227 0.00012 -0.00022 -0.00140 -0.00162 2.06065 R4 2.05170 0.00380 0.00110 0.00624 0.00734 2.05904 R5 2.86282 -0.00031 0.00053 0.00177 0.00230 2.86512 R6 2.28211 0.00911 0.00150 0.00566 0.00716 2.28927 R7 2.65195 -0.00024 0.00055 0.00033 0.00088 2.65283 R8 2.63808 -0.00091 0.00101 0.00154 0.00258 2.64066 R9 2.61564 0.00070 -0.00044 0.00083 0.00036 2.61600 R10 2.04523 -0.00012 -0.00010 -0.00058 -0.00068 2.04456 R11 2.62876 0.00018 -0.00001 -0.00023 -0.00027 2.62849 R12 2.04625 0.00004 0.00001 0.00009 0.00010 2.04636 R13 2.62294 0.00033 -0.00032 0.00010 -0.00021 2.62272 R14 2.04706 0.00003 0.00002 0.00013 0.00015 2.04721 R15 2.62844 -0.00028 0.00039 -0.00049 -0.00007 2.62837 R16 2.04381 -0.00007 -0.00007 -0.00016 -0.00024 2.04358 R17 3.63965 -0.00008 0.00056 0.00030 0.00086 3.64051 A1 1.88058 0.00080 -0.00042 0.00073 0.00029 1.88088 A2 1.95007 0.00020 0.00007 0.00390 0.00398 1.95405 A3 1.94069 -0.00185 -0.00095 -0.00924 -0.01020 1.93049 A4 1.93043 -0.00028 -0.00075 -0.00087 -0.00163 1.92880 A5 1.90376 -0.00031 0.00105 -0.00485 -0.00383 1.89993 A6 1.85844 0.00139 0.00103 0.01001 0.01105 1.86949 A7 2.10954 -0.00309 0.00325 0.00061 0.00338 2.11291 A8 2.10666 -0.00046 -0.00305 -0.00644 -0.00999 2.09668 A9 2.05969 0.00375 0.00044 0.01174 0.01173 2.07142 A10 1.99819 0.00414 -0.00048 0.00757 0.00706 2.00525 A11 2.23665 -0.00447 0.00179 -0.00575 -0.00398 2.23268 A12 2.04820 0.00033 -0.00128 -0.00195 -0.00317 2.04503 A13 2.12757 -0.00073 0.00117 0.00023 0.00139 2.12895 A14 2.04753 0.00057 -0.00118 -0.00011 -0.00128 2.04625 A15 2.10809 0.00017 0.00001 -0.00012 -0.00010 2.10799 A16 2.08510 0.00032 -0.00006 0.00110 0.00100 2.08609 A17 2.09522 -0.00014 -0.00008 -0.00026 -0.00032 2.09490 A18 2.10285 -0.00017 0.00015 -0.00082 -0.00066 2.10219 A19 2.09323 -0.00004 -0.00041 -0.00041 -0.00084 2.09240 A20 2.10584 -0.00010 0.00022 -0.00018 0.00004 2.10588 A21 2.08403 0.00014 0.00021 0.00066 0.00086 2.08490 A22 2.09398 -0.00061 0.00067 -0.00060 0.00012 2.09410 A23 2.09885 0.00052 -0.00003 0.00126 0.00120 2.10005 A24 2.09027 0.00010 -0.00063 -0.00062 -0.00128 2.08899 A25 2.11751 0.00075 0.00002 0.00216 0.00202 2.11954 A26 2.14638 -0.00322 0.00323 -0.00140 0.00154 2.14792 A27 2.01582 0.00255 -0.00277 0.00206 -0.00100 2.01483 D1 -2.63124 -0.00140 -0.04781 0.04564 -0.00203 -2.63327 D2 0.37826 0.00072 -0.04142 0.09978 0.05825 0.43651 D3 -0.50729 -0.00109 -0.04898 0.04747 -0.00137 -0.50866 D4 2.50221 0.00103 -0.04258 0.10161 0.05891 2.56112 D5 1.56654 -0.00044 -0.04827 0.05653 0.00838 1.57492 D6 -1.70714 0.00168 -0.04187 0.11067 0.06865 -1.63848 D7 2.40029 0.00130 0.07195 -0.01916 0.05299 2.45329 D8 -0.72230 0.00126 0.06835 -0.01073 0.05783 -0.66446 D9 -0.61268 -0.00048 0.06594 -0.07056 -0.00484 -0.61751 D10 2.54792 -0.00051 0.06234 -0.06214 0.00000 2.54792 D11 -3.08760 -0.00019 -0.00609 -0.00371 -0.00980 -3.09740 D12 0.05105 -0.00010 -0.00581 -0.00018 -0.00598 0.04506 D13 0.03717 -0.00022 -0.00290 -0.01122 -0.01412 0.02305 D14 -3.10737 -0.00013 -0.00261 -0.00769 -0.01030 -3.11767 D15 3.10733 0.00000 0.00490 -0.00746 -0.00255 3.10478 D16 -0.12772 0.00124 0.01250 0.03054 0.04304 -0.08468 D17 -0.01479 -0.00007 0.00121 0.00108 0.00229 -0.01250 D18 3.03335 0.00117 0.00881 0.03909 0.04788 3.08123 D19 -0.02578 0.00026 0.00185 0.01002 0.01188 -0.01390 D20 3.12261 0.00012 0.00141 0.00622 0.00763 3.13024 D21 3.11886 0.00017 0.00155 0.00637 0.00793 3.12679 D22 -0.01594 0.00004 0.00111 0.00257 0.00368 -0.01225 D23 -0.00886 -0.00002 0.00094 0.00145 0.00241 -0.00645 D24 -3.13715 -0.00014 0.00005 -0.00553 -0.00548 3.14055 D25 3.12591 0.00012 0.00138 0.00528 0.00667 3.13258 D26 -0.00238 0.00000 0.00049 -0.00171 -0.00121 -0.00360 D27 0.03061 -0.00025 -0.00259 -0.01134 -0.01393 0.01668 D28 -3.09730 -0.00033 -0.00373 -0.01440 -0.01814 -3.11544 D29 -3.12411 -0.00014 -0.00171 -0.00444 -0.00615 -3.13026 D30 0.03116 -0.00022 -0.00285 -0.00751 -0.01035 0.02081 D31 -0.01851 0.00029 0.00150 0.01005 0.01156 -0.00695 D32 -3.07326 -0.00058 -0.00576 -0.02508 -0.03086 -3.10412 D33 3.10947 0.00037 0.00264 0.01312 0.01576 3.12523 D34 0.05472 -0.00049 -0.00463 -0.02202 -0.02666 0.02806 Item Value Threshold Converged? Maximum Force 0.009114 0.000450 NO RMS Force 0.001652 0.000300 NO Maximum Displacement 0.184709 0.001800 NO RMS Displacement 0.039009 0.001200 NO Predicted change in Energy=-3.885775D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010164 0.236563 0.071849 2 6 0 0.039833 -0.311394 1.477904 3 6 0 1.283332 -0.193595 2.337300 4 6 0 1.042031 0.100444 3.688605 5 6 0 2.072751 0.291194 4.592816 6 6 0 3.390875 0.174486 4.164295 7 6 0 3.662265 -0.138840 2.839756 8 6 0 2.617203 -0.315901 1.939186 9 35 0 3.139620 -0.810150 0.151980 10 1 0 4.683788 -0.255110 2.504455 11 1 0 4.211649 0.320938 4.856034 12 1 0 1.850497 0.527104 5.626059 13 1 0 0.009297 0.172897 4.002913 14 8 0 -0.960824 -0.789388 1.965516 15 1 0 -1.016334 0.520402 -0.152369 16 1 0 0.677466 1.090756 -0.047064 17 1 0 0.329816 -0.521874 -0.642167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509346 0.000000 3 C 2.634058 1.516156 0.000000 4 C 3.763536 2.461953 1.403819 0.000000 5 C 4.969546 3.768096 2.438351 1.384329 0.000000 6 C 5.308594 4.322298 2.813384 2.397672 1.390937 7 C 4.597834 3.873813 2.432032 2.764674 2.405141 8 C 3.254046 2.618327 1.397378 2.390601 2.776102 9 Br 3.300836 3.408153 2.932843 4.211505 4.698105 10 H 5.291699 4.756395 3.405118 3.845910 3.387804 11 H 6.367733 5.405151 3.896640 3.384965 2.155239 12 H 5.858369 4.603127 3.414237 2.142285 1.082885 13 H 3.931580 2.571215 2.128790 1.081932 2.149376 14 O 2.362492 1.211429 2.351474 2.787879 4.156073 15 H 1.088365 2.113093 3.463627 4.377935 5.666724 16 H 1.090448 2.167516 2.775216 3.881861 4.910663 17 H 1.089597 2.150138 3.145503 4.432845 5.577092 6 7 8 9 10 6 C 0.000000 7 C 1.387886 0.000000 8 C 2.406274 1.390874 0.000000 9 Br 4.138998 2.819212 1.926476 0.000000 10 H 2.147381 1.081414 2.143362 2.868217 0.000000 11 H 1.083338 2.139765 3.384645 4.955475 2.466712 12 H 2.152640 3.389611 3.858954 5.780625 4.287634 13 H 3.385427 3.846334 3.361408 5.059149 4.927416 14 O 4.970007 4.749785 3.609316 4.483635 5.695398 15 H 6.178733 5.592557 4.275114 4.374351 6.336524 16 H 5.092905 4.330665 3.112307 3.116931 4.936823 17 H 5.740826 4.834844 3.455134 2.934070 5.378613 11 12 13 14 15 11 H 0.000000 12 H 2.492084 0.000000 13 H 4.290628 2.479936 0.000000 14 O 6.028466 4.799610 2.453185 0.000000 15 H 7.242631 6.450504 4.294072 2.490797 0.000000 16 H 6.092901 5.820484 4.206095 3.204593 1.790350 17 H 6.783007 6.534790 4.707676 2.921870 1.771542 16 17 16 H 0.000000 17 H 1.753734 0.000000 Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.849717 2.378055 0.740345 2 6 0 -0.362609 1.952804 -0.051836 3 6 0 -0.856209 0.519656 -0.017565 4 6 0 -2.252391 0.376069 0.010157 5 6 0 -2.860279 -0.864755 0.094976 6 6 0 -2.074342 -2.011547 0.138312 7 6 0 -0.691486 -1.904468 0.088607 8 6 0 -0.093570 -0.650789 0.015690 9 35 0 1.828655 -0.656840 -0.112068 10 1 0 -0.074424 -2.792506 0.097432 11 1 0 -2.530691 -2.991766 0.205668 12 1 0 -3.940259 -0.938219 0.124762 13 1 0 -2.844313 1.280412 -0.038524 14 8 0 -1.003547 2.773891 -0.670360 15 1 0 0.726632 3.428385 0.997628 16 1 0 0.979951 1.776830 1.640704 17 1 0 1.755573 2.264991 0.145481 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1616834 0.8837604 0.5214585 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 732.4555801269 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.43D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261949/Gau-945276.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999831 -0.001703 -0.002080 0.018211 Ang= -2.11 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2958.54106675 A.U. after 12 cycles NFock= 12 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001798400 0.003182437 -0.000263062 2 6 0.003308234 -0.001918372 -0.000135677 3 6 -0.000828960 0.001963627 0.000073465 4 6 -0.000381318 -0.001006929 -0.000780337 5 6 0.000259774 -0.000023607 0.000092724 6 6 -0.000235206 0.000221833 0.000073117 7 6 -0.000152601 -0.000531461 0.000082103 8 6 0.000300438 0.000539565 -0.000506869 9 35 -0.000415947 -0.000279408 0.000078380 10 1 -0.000049275 -0.000028243 -0.000100755 11 1 -0.000085435 -0.000095314 0.000056229 12 1 -0.000036999 0.000080850 -0.000025205 13 1 -0.000218900 0.000078125 0.000304832 14 8 -0.002036832 -0.000970619 0.002072949 15 1 -0.000576068 -0.000106630 -0.000429861 16 1 -0.000158702 0.000360837 -0.000431321 17 1 -0.000490605 -0.001466692 -0.000160712 ------------------------------------------------------------------- Cartesian Forces: Max 0.003308234 RMS 0.000976678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002899769 RMS 0.000605410 Search for a local minimum. Step number 9 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 8 9 DE= -3.64D-04 DEPred=-3.89D-04 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 1.2603D-01 4.8602D-01 Trust test= 9.36D-01 RLast= 1.62D-01 DXMaxT set to 1.26D-01 ITU= 1 0 0 -1 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00579 0.01594 0.01958 0.02173 Eigenvalues --- 0.02182 0.02221 0.02240 0.02255 0.02285 Eigenvalues --- 0.02377 0.03632 0.07079 0.07758 0.15980 Eigenvalues --- 0.15988 0.16000 0.16001 0.16023 0.16143 Eigenvalues --- 0.16900 0.17558 0.22002 0.22548 0.24585 Eigenvalues --- 0.24612 0.25127 0.26837 0.31632 0.31760 Eigenvalues --- 0.34664 0.35278 0.35587 0.35642 0.35780 Eigenvalues --- 0.35860 0.35981 0.38767 0.42104 0.44914 Eigenvalues --- 0.46407 0.47403 0.48303 0.53367 0.97854 RFO step: Lambda=-4.91468833D-04 EMin= 1.77904580D-06 Quartic linear search produced a step of -0.04662. Iteration 1 RMS(Cart)= 0.11429213 RMS(Int)= 0.02893095 Iteration 2 RMS(Cart)= 0.03727916 RMS(Int)= 0.00152481 Iteration 3 RMS(Cart)= 0.00159473 RMS(Int)= 0.00012679 Iteration 4 RMS(Cart)= 0.00000237 RMS(Int)= 0.00012678 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85225 0.00190 -0.00020 0.01895 0.01874 2.87100 R2 2.05671 0.00060 -0.00015 0.00616 0.00601 2.06272 R3 2.06065 0.00023 0.00008 0.00688 0.00696 2.06761 R4 2.05904 0.00098 -0.00034 0.00663 0.00629 2.06533 R5 2.86512 -0.00181 -0.00011 -0.01009 -0.01020 2.85492 R6 2.28927 0.00290 -0.00033 0.00549 0.00516 2.29442 R7 2.65283 -0.00060 -0.00004 -0.00577 -0.00581 2.64703 R8 2.64066 -0.00044 -0.00012 -0.00801 -0.00809 2.63257 R9 2.61600 0.00007 -0.00002 0.00469 0.00465 2.62065 R10 2.04456 0.00030 0.00003 0.00129 0.00132 2.04587 R11 2.62849 -0.00006 0.00001 -0.00009 -0.00011 2.62838 R12 2.04636 0.00000 -0.00000 0.00009 0.00008 2.04644 R13 2.62272 0.00030 0.00001 0.00359 0.00359 2.62632 R14 2.04721 -0.00004 -0.00001 -0.00017 -0.00018 2.04704 R15 2.62837 -0.00023 0.00000 -0.00390 -0.00388 2.62450 R16 2.04358 -0.00001 0.00001 0.00029 0.00030 2.04387 R17 3.64051 -0.00011 -0.00004 -0.00443 -0.00447 3.63604 A1 1.88088 0.00015 -0.00001 0.00757 0.00738 1.88826 A2 1.95405 0.00114 -0.00019 0.01640 0.01614 1.97019 A3 1.93049 -0.00139 0.00048 -0.02021 -0.01976 1.91073 A4 1.92880 -0.00028 0.00008 0.00611 0.00597 1.93478 A5 1.89993 -0.00021 0.00018 -0.02370 -0.02365 1.87628 A6 1.86949 0.00054 -0.00052 0.01234 0.01189 1.88138 A7 2.11291 -0.00031 -0.00016 -0.03223 -0.03237 2.08054 A8 2.09668 0.00121 0.00047 0.02660 0.02708 2.12376 A9 2.07142 -0.00092 -0.00055 0.00614 0.00561 2.07703 A10 2.00525 -0.00004 -0.00033 0.01425 0.01386 2.01911 A11 2.23268 -0.00065 0.00019 -0.02554 -0.02542 2.20726 A12 2.04503 0.00069 0.00015 0.01164 0.01178 2.05681 A13 2.12895 -0.00036 -0.00006 -0.01186 -0.01194 2.11701 A14 2.04625 0.00042 0.00006 0.01279 0.01286 2.05911 A15 2.10799 -0.00006 0.00000 -0.00093 -0.00092 2.10707 A16 2.08609 -0.00005 -0.00005 0.00208 0.00197 2.08806 A17 2.09490 -0.00002 0.00001 -0.00020 -0.00016 2.09474 A18 2.10219 0.00006 0.00003 -0.00187 -0.00181 2.10038 A19 2.09240 0.00010 0.00004 0.00388 0.00386 2.09625 A20 2.10588 -0.00013 -0.00000 -0.00346 -0.00345 2.10243 A21 2.08490 0.00003 -0.00004 -0.00045 -0.00048 2.08442 A22 2.09410 -0.00016 -0.00001 -0.00757 -0.00757 2.08653 A23 2.10005 0.00020 -0.00006 0.00414 0.00408 2.10414 A24 2.08899 -0.00004 0.00006 0.00342 0.00348 2.09247 A25 2.11954 -0.00023 -0.00009 0.00134 0.00114 2.12068 A26 2.14792 -0.00060 -0.00007 -0.03227 -0.03247 2.11544 A27 2.01483 0.00082 0.00005 0.02967 0.02950 2.04433 D1 -2.63327 -0.00017 0.00009 0.27316 0.27321 -2.36006 D2 0.43651 -0.00057 -0.00272 0.28170 0.27898 0.71549 D3 -0.50866 0.00030 0.00006 0.29614 0.29630 -0.21237 D4 2.56112 -0.00010 -0.00275 0.30468 0.30206 2.86318 D5 1.57492 0.00079 -0.00039 0.30890 0.30842 1.88334 D6 -1.63848 0.00040 -0.00320 0.31744 0.31418 -1.32430 D7 2.45329 0.00017 -0.00247 -0.19576 -0.19836 2.25493 D8 -0.66446 -0.00033 -0.00270 -0.21430 -0.21693 -0.88139 D9 -0.61751 0.00047 0.00023 -0.20504 -0.20489 -0.82240 D10 2.54792 -0.00003 -0.00000 -0.22358 -0.22346 2.32447 D11 -3.09740 -0.00026 0.00046 0.00361 0.00397 -3.09343 D12 0.04506 -0.00031 0.00028 0.00594 0.00609 0.05115 D13 0.02305 0.00016 0.00066 0.01950 0.02032 0.04337 D14 -3.11767 0.00012 0.00048 0.02183 0.02243 -3.09524 D15 3.10478 0.00051 0.00012 0.00728 0.00709 3.11187 D16 -0.08468 0.00006 -0.00201 -0.02501 -0.02671 -0.11139 D17 -0.01250 0.00001 -0.00011 -0.01164 -0.01185 -0.02435 D18 3.08123 -0.00045 -0.00223 -0.04393 -0.04565 3.03558 D19 -0.01390 -0.00017 -0.00055 -0.00887 -0.00950 -0.02340 D20 3.13024 -0.00010 -0.00036 -0.01299 -0.01338 3.11686 D21 3.12679 -0.00012 -0.00037 -0.01127 -0.01166 3.11513 D22 -0.01225 -0.00005 -0.00017 -0.01539 -0.01554 -0.02780 D23 -0.00645 0.00001 -0.00011 -0.01009 -0.01021 -0.01667 D24 3.14055 0.00015 0.00026 -0.00240 -0.00208 3.13848 D25 3.13258 -0.00007 -0.00031 -0.00596 -0.00632 3.12626 D26 -0.00360 0.00007 0.00006 0.00174 0.00182 -0.00178 D27 0.01668 0.00016 0.00065 0.01781 0.01857 0.03526 D28 -3.11544 0.00015 0.00085 0.01836 0.01937 -3.09607 D29 -3.13026 0.00003 0.00029 0.01020 0.01051 -3.11975 D30 0.02081 0.00001 0.00048 0.01075 0.01130 0.03211 D31 -0.00695 -0.00018 -0.00054 -0.00677 -0.00743 -0.01438 D32 -3.10412 0.00028 0.00144 0.02475 0.02663 -3.07749 D33 3.12523 -0.00016 -0.00073 -0.00731 -0.00821 3.11702 D34 0.02806 0.00030 0.00124 0.02421 0.02585 0.05390 Item Value Threshold Converged? Maximum Force 0.002900 0.000450 NO RMS Force 0.000605 0.000300 NO Maximum Displacement 0.572007 0.001800 NO RMS Displacement 0.129546 0.001200 NO Predicted change in Energy=-4.227399D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017578 0.317703 0.120199 2 6 0 0.081091 -0.417614 1.448146 3 6 0 1.292806 -0.238870 2.332561 4 6 0 1.026829 0.096106 3.666405 5 6 0 2.053322 0.343020 4.565590 6 6 0 3.375295 0.230654 4.148084 7 6 0 3.664223 -0.146502 2.842029 8 6 0 2.625323 -0.368712 1.947525 9 35 0 3.098939 -0.992706 0.190108 10 1 0 4.688857 -0.276918 2.521225 11 1 0 4.187482 0.423284 4.838492 12 1 0 1.823878 0.622827 5.586276 13 1 0 -0.008125 0.154575 3.978719 14 8 0 -0.845696 -1.092081 1.848565 15 1 0 -0.979488 0.749855 0.017358 16 1 0 0.788057 1.088487 0.023385 17 1 0 0.153056 -0.394575 -0.697599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519265 0.000000 3 C 2.613527 1.510759 0.000000 4 C 3.693680 2.465564 1.400747 0.000000 5 C 4.889417 3.766526 2.429691 1.386790 0.000000 6 C 5.244588 4.308329 2.802380 2.401126 1.390881 7 C 4.574043 3.854251 2.427284 2.773861 2.409419 8 C 3.257394 2.593238 1.393094 2.392862 2.772727 9 Br 3.349156 3.319758 2.901808 4.190918 4.692795 10 H 5.285768 4.733160 3.401500 3.855001 3.392609 11 H 6.297741 5.391105 3.885523 3.386822 2.153035 12 H 5.764878 4.609115 3.407524 2.144441 1.082929 13 H 3.862052 2.595990 2.134727 1.082630 2.151625 14 O 2.391649 1.214157 2.352746 2.867522 4.224458 15 H 1.091545 2.129545 3.391321 4.215239 5.481776 16 H 1.094129 2.190453 2.710893 3.783309 4.773703 17 H 1.092926 2.147074 3.241163 4.477586 5.644131 6 7 8 9 10 6 C 0.000000 7 C 1.389787 0.000000 8 C 2.400867 1.388823 0.000000 9 Br 4.151934 2.840474 1.924108 0.000000 10 H 2.151685 1.081572 2.143766 2.911064 0.000000 11 H 1.083244 2.141103 3.380132 4.979702 2.472122 12 H 2.151531 3.392584 3.855642 5.775322 4.290942 13 H 3.388510 3.856015 3.366694 5.032263 4.936812 14 O 4.985397 4.713859 3.546974 4.280245 5.634558 15 H 6.024666 5.508745 4.239268 4.438460 6.281221 16 H 4.943968 4.212159 3.033362 3.114376 4.829055 17 H 5.852724 4.991873 3.620697 3.134328 5.563107 11 12 13 14 15 11 H 0.000000 12 H 2.487091 0.000000 13 H 4.291216 2.481881 0.000000 14 O 6.047221 4.902858 2.606383 0.000000 15 H 7.074430 6.236012 4.121927 2.600759 0.000000 16 H 5.931597 5.677633 4.141348 3.279529 1.799701 17 H 6.898825 6.581324 4.711209 2.822582 1.761686 16 17 16 H 0.000000 17 H 1.767064 0.000000 Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.965109 2.261212 0.953993 2 6 0 -0.116517 1.939625 -0.063276 3 6 0 -0.797496 0.591944 -0.014145 4 6 0 -2.197983 0.618916 -0.016052 5 6 0 -2.941094 -0.547732 0.083470 6 6 0 -2.289235 -1.774059 0.159301 7 6 0 -0.901256 -1.829662 0.115359 8 6 0 -0.170668 -0.651073 0.037899 9 35 0 1.739445 -0.812089 -0.128631 10 1 0 -0.388286 -2.781712 0.131443 11 1 0 -2.856431 -2.693380 0.240273 12 1 0 -4.022839 -0.501055 0.103067 13 1 0 -2.687333 1.580927 -0.100676 14 8 0 -0.495639 2.761662 -0.872411 15 1 0 0.789256 3.270451 1.330798 16 1 0 1.004273 1.539939 1.775790 17 1 0 1.940728 2.259615 0.461395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1584943 0.8911934 0.5357692 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 734.0648768429 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.44D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261949/Gau-945276.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998537 0.000340 0.009012 0.053318 Ang= 6.20 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2958.54085585 A.U. after 14 cycles NFock= 14 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001439746 -0.000339095 -0.000166490 2 6 0.000708663 -0.003737133 -0.000433590 3 6 -0.002662251 0.001177663 0.001821499 4 6 0.001133700 -0.000440304 0.000272302 5 6 -0.000124193 0.000523376 -0.000338299 6 6 0.000171743 -0.000049692 -0.000035230 7 6 -0.000180003 0.000241212 0.000272819 8 6 0.000056796 -0.001073546 -0.000644681 9 35 0.000705471 0.000631631 -0.000329743 10 1 -0.000013424 0.000112180 -0.000006022 11 1 0.000012389 -0.000267612 0.000068968 12 1 -0.000007767 -0.000273191 0.000060265 13 1 0.000005899 0.000438442 -0.000032488 14 8 0.001987684 0.004484981 -0.002748263 15 1 0.000580352 0.000391736 0.000538175 16 1 -0.003301693 -0.001647432 0.000832977 17 1 -0.000513113 -0.000173216 0.000867805 ------------------------------------------------------------------- Cartesian Forces: Max 0.004484981 RMS 0.001264225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004914823 RMS 0.001032307 Search for a local minimum. Step number 10 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 8 10 9 DE= 2.11D-04 DEPred=-4.23D-04 R=-4.99D-01 Trust test=-4.99D-01 RLast= 8.47D-01 DXMaxT set to 6.30D-02 ITU= -1 1 0 0 -1 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00008 0.00313 0.01224 0.01971 0.02170 Eigenvalues --- 0.02183 0.02204 0.02233 0.02249 0.02260 Eigenvalues --- 0.02287 0.03432 0.06176 0.07334 0.14917 Eigenvalues --- 0.15980 0.15999 0.15999 0.16001 0.16111 Eigenvalues --- 0.16232 0.16903 0.22000 0.22518 0.24133 Eigenvalues --- 0.24760 0.24900 0.26881 0.28213 0.31891 Eigenvalues --- 0.34663 0.35042 0.35587 0.35642 0.35805 Eigenvalues --- 0.35859 0.36852 0.38842 0.42001 0.44845 Eigenvalues --- 0.46393 0.47381 0.48301 0.53980 0.94101 RFO step: Lambda=-6.80764276D-04 EMin= 7.95377709D-05 Quartic linear search produced a step of -0.64583. Maximum step size ( 0.063) exceeded in Quadratic search. -- Step size scaled by 0.443 Iteration 1 RMS(Cart)= 0.12304909 RMS(Int)= 0.02291318 Iteration 2 RMS(Cart)= 0.04235538 RMS(Int)= 0.00084636 Iteration 3 RMS(Cart)= 0.00125324 RMS(Int)= 0.00023233 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00023233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87100 -0.00259 -0.01211 0.02185 0.00974 2.88074 R2 2.06272 -0.00043 -0.00388 0.00549 0.00161 2.06433 R3 2.06761 -0.00356 -0.00449 0.00187 -0.00262 2.06498 R4 2.06533 -0.00060 -0.00406 0.00784 0.00377 2.06910 R5 2.85492 0.00005 0.00659 -0.00778 -0.00119 2.85373 R6 2.29442 -0.00491 -0.00333 0.01132 0.00799 2.30241 R7 2.64703 0.00007 0.00375 -0.00205 0.00176 2.64879 R8 2.63257 0.00118 0.00523 0.00507 0.01036 2.64293 R9 2.62065 -0.00024 -0.00300 -0.00070 -0.00370 2.61695 R10 2.04587 0.00001 -0.00085 0.00165 0.00080 2.04668 R11 2.62838 -0.00024 0.00007 -0.00159 -0.00158 2.62680 R12 2.04644 -0.00001 -0.00005 0.00011 0.00005 2.04649 R13 2.62632 -0.00033 -0.00232 0.00048 -0.00190 2.62442 R14 2.04704 0.00001 0.00011 -0.00021 -0.00010 2.04694 R15 2.62450 0.00019 0.00250 -0.00056 0.00193 2.62643 R16 2.04387 -0.00002 -0.00019 -0.00018 -0.00037 2.04350 R17 3.63604 0.00027 0.00289 0.00021 0.00310 3.63914 A1 1.88826 -0.00046 -0.00477 -0.00525 -0.00991 1.87834 A2 1.97019 0.00019 -0.01042 0.02133 0.01094 1.98113 A3 1.91073 -0.00061 0.01276 -0.01577 -0.00304 1.90769 A4 1.93478 -0.00057 -0.00386 -0.00450 -0.00820 1.92658 A5 1.87628 0.00049 0.01527 -0.01670 -0.00139 1.87489 A6 1.88138 0.00097 -0.00768 0.01878 0.01101 1.89239 A7 2.08054 0.00268 0.02090 0.01251 0.03341 2.11396 A8 2.12376 -0.00386 -0.01749 0.00156 -0.01593 2.10783 A9 2.07703 0.00114 -0.00362 -0.01392 -0.01754 2.05948 A10 2.01911 0.00119 -0.00895 -0.00681 -0.01629 2.00282 A11 2.20726 -0.00068 0.01642 0.00638 0.02220 2.22945 A12 2.05681 -0.00051 -0.00761 0.00073 -0.00711 2.04970 A13 2.11701 0.00044 0.00771 0.00094 0.00879 2.12580 A14 2.05911 -0.00014 -0.00831 0.00175 -0.00666 2.05245 A15 2.10707 -0.00030 0.00059 -0.00266 -0.00217 2.10490 A16 2.08806 0.00010 -0.00127 -0.00082 -0.00205 2.08601 A17 2.09474 -0.00006 0.00010 -0.00005 0.00002 2.09476 A18 2.10038 -0.00004 0.00117 0.00087 0.00201 2.10238 A19 2.09625 -0.00012 -0.00249 0.00015 -0.00237 2.09388 A20 2.10243 0.00008 0.00223 -0.00142 0.00081 2.10324 A21 2.08442 0.00004 0.00031 0.00108 0.00138 2.08580 A22 2.08653 0.00042 0.00489 0.00194 0.00686 2.09339 A23 2.10414 -0.00022 -0.00264 0.00125 -0.00141 2.10273 A24 2.09247 -0.00019 -0.00225 -0.00317 -0.00543 2.08704 A25 2.12068 -0.00031 -0.00074 -0.00389 -0.00446 2.11622 A26 2.11544 0.00134 0.02097 0.00849 0.02935 2.14479 A27 2.04433 -0.00099 -0.01905 -0.00775 -0.02681 2.01752 D1 -2.36006 0.00069 -0.17645 -0.06749 -0.24389 -2.60394 D2 0.71549 -0.00008 -0.18017 -0.06546 -0.24559 0.46990 D3 -0.21237 -0.00023 -0.19136 -0.06277 -0.25422 -0.46659 D4 2.86318 -0.00100 -0.19508 -0.06074 -0.25592 2.60726 D5 1.88334 0.00070 -0.19918 -0.03597 -0.23509 1.64824 D6 -1.32430 -0.00007 -0.20290 -0.03393 -0.23679 -1.56109 D7 2.25493 0.00011 0.12810 0.17493 0.30325 2.55818 D8 -0.88139 0.00002 0.14010 0.10328 0.24317 -0.63822 D9 -0.82240 0.00106 0.13232 0.17239 0.30491 -0.51749 D10 2.32447 0.00096 0.14432 0.10074 0.24483 2.56930 D11 -3.09343 -0.00029 -0.00257 -0.04454 -0.04643 -3.13985 D12 0.05115 -0.00029 -0.00393 -0.05483 -0.05809 -0.00694 D13 0.04337 -0.00021 -0.01312 0.02065 0.00720 0.05057 D14 -3.09524 -0.00021 -0.01449 0.01036 -0.00446 -3.09970 D15 3.11187 0.00022 -0.00458 0.06779 0.06403 -3.10729 D16 -0.11139 0.00073 0.01725 0.02041 0.03758 -0.07381 D17 -0.02435 0.00012 0.00765 -0.00521 0.00257 -0.02178 D18 3.03558 0.00063 0.02948 -0.05259 -0.02387 3.01170 D19 -0.02340 0.00005 0.00613 -0.01781 -0.01145 -0.03485 D20 3.11686 0.00023 0.00864 -0.01133 -0.00263 3.11423 D21 3.11513 0.00005 0.00753 -0.00722 0.00055 3.11568 D22 -0.02780 0.00023 0.01004 -0.00075 0.00937 -0.01843 D23 -0.01667 0.00020 0.00660 -0.00080 0.00578 -0.01088 D24 3.13848 0.00012 0.00134 0.01562 0.01681 -3.12790 D25 3.12626 0.00002 0.00408 -0.00729 -0.00307 3.12319 D26 -0.00178 -0.00006 -0.00118 0.00913 0.00795 0.00618 D27 0.03526 -0.00029 -0.01200 0.01585 0.00363 0.03889 D28 -3.09607 -0.00029 -0.01251 0.01338 0.00067 -3.09540 D29 -3.11975 -0.00021 -0.00679 -0.00042 -0.00729 -3.12703 D30 0.03211 -0.00022 -0.00730 -0.00288 -0.01025 0.02186 D31 -0.01438 0.00013 0.00480 -0.01278 -0.00778 -0.02216 D32 -3.07749 -0.00046 -0.01720 0.03202 0.01438 -3.06311 D33 3.11702 0.00014 0.00531 -0.01031 -0.00481 3.11220 D34 0.05390 -0.00046 -0.01669 0.03450 0.01734 0.07125 Item Value Threshold Converged? Maximum Force 0.004915 0.000450 NO RMS Force 0.001032 0.000300 NO Maximum Displacement 0.686042 0.001800 NO RMS Displacement 0.161647 0.001200 NO Predicted change in Energy=-3.722180D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017235 0.216365 0.043586 2 6 0 0.046871 -0.271008 1.487695 3 6 0 1.286883 -0.121684 2.336551 4 6 0 1.042349 0.104379 3.698094 5 6 0 2.073923 0.264722 4.607985 6 6 0 3.390898 0.159841 4.175782 7 6 0 3.663556 -0.116822 2.842429 8 6 0 2.620401 -0.242583 1.932657 9 35 0 3.129973 -0.759096 0.148822 10 1 0 4.683491 -0.242376 2.505773 11 1 0 4.209879 0.269838 4.876124 12 1 0 1.852032 0.463340 5.649192 13 1 0 0.009705 0.158732 4.020116 14 8 0 -0.953214 -0.729044 2.011616 15 1 0 -1.006713 0.523862 -0.180707 16 1 0 0.712699 1.035658 -0.154343 17 1 0 0.263461 -0.615591 -0.624305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524422 0.000000 3 C 2.642721 1.510127 0.000000 4 C 3.797214 2.453112 1.401678 0.000000 5 C 5.006600 3.759276 2.434780 1.384831 0.000000 6 C 5.334776 4.312071 2.808719 2.397278 1.390044 7 C 4.608708 3.865163 2.429919 2.766192 2.406179 8 C 3.248953 2.611868 1.398577 2.393199 2.777297 9 Br 3.263700 3.396517 2.930774 4.207267 4.695485 10 H 5.295919 4.747162 3.402962 3.847049 3.389143 11 H 6.398011 5.394868 3.891866 3.383544 2.152726 12 H 5.903414 4.595207 3.411046 2.142713 1.082957 13 H 3.976955 2.568894 2.131715 1.083054 2.148912 14 O 2.389291 1.218384 2.343609 2.742458 4.110020 15 H 1.092397 2.127304 3.466108 4.406781 5.699917 16 H 1.092743 2.201588 2.806008 3.977087 5.012688 17 H 1.094923 2.150859 3.171437 4.450636 5.606210 6 7 8 9 10 6 C 0.000000 7 C 1.388782 0.000000 8 C 2.405664 1.389847 0.000000 9 Br 4.138711 2.820061 1.925751 0.000000 10 H 2.149768 1.081374 2.141216 2.869780 0.000000 11 H 1.083193 2.141003 3.384230 4.957044 2.470878 12 H 2.152013 3.390594 3.860227 5.777677 4.289088 13 H 3.384775 3.848832 3.366641 5.056224 4.929341 14 O 4.934069 4.730711 3.607437 4.488131 5.679214 15 H 6.200846 5.600111 4.267282 4.343586 6.338984 16 H 5.166216 4.360781 3.103030 3.025932 4.947401 17 H 5.781262 4.881359 3.497479 2.972409 5.428936 11 12 13 14 15 11 H 0.000000 12 H 2.488878 0.000000 13 H 4.287954 2.478072 0.000000 14 O 5.988380 4.745855 2.397797 0.000000 15 H 7.269725 6.493367 4.337435 2.525651 0.000000 16 H 6.174329 5.941939 4.323113 3.252816 1.794159 17 H 6.827366 6.560824 4.715360 2.905383 1.763087 16 17 16 H 0.000000 17 H 1.774628 0.000000 Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.948062 2.360288 0.682565 2 6 0 -0.330352 1.949632 -0.039156 3 6 0 -0.848554 0.533198 0.036121 4 6 0 -2.245265 0.417317 0.014464 5 6 0 -2.876450 -0.813657 0.078221 6 6 0 -2.112044 -1.973740 0.124183 7 6 0 -0.725966 -1.892962 0.092919 8 6 0 -0.103999 -0.650423 0.062499 9 35 0 1.813264 -0.683900 -0.114980 10 1 0 -0.124235 -2.791422 0.085225 11 1 0 -2.589125 -2.945496 0.161498 12 1 0 -3.958007 -0.868281 0.084969 13 1 0 -2.823635 1.331002 -0.046163 14 8 0 -1.001104 2.773125 -0.636157 15 1 0 0.846137 3.410934 0.963786 16 1 0 1.167128 1.750303 1.562347 17 1 0 1.793740 2.286554 -0.008989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1721037 0.8840658 0.5214698 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 732.9449101556 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.44D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/261949/Gau-945276.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999959 0.000247 -0.002778 0.008655 Ang= 1.04 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998932 -0.000195 -0.011900 -0.044647 Ang= -5.30 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) = -2958.54071575 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003577212 -0.002434776 0.002555247 2 6 -0.003611952 0.000633174 -0.000431970 3 6 -0.000635008 -0.003285012 -0.000441277 4 6 0.000741070 0.002929826 0.001784157 5 6 -0.000657589 0.000146350 -0.000100765 6 6 0.000675093 -0.000667437 -0.000158152 7 6 0.000339424 0.001599733 -0.000017141 8 6 -0.000848552 -0.002323456 0.000657859 9 35 0.000611698 0.000944606 -0.000159015 10 1 0.000108591 0.000076237 0.000208089 11 1 0.000212853 0.000138496 -0.000100320 12 1 0.000048671 -0.000185793 0.000001786 13 1 0.000656891 -0.000101730 -0.000660972 14 8 0.004937459 0.002984038 -0.006621572 15 1 0.001277472 0.000068427 0.001115580 16 1 -0.000847074 -0.002527565 0.001223705 17 1 0.000568164 0.002004882 0.001144761 ------------------------------------------------------------------- Cartesian Forces: Max 0.006621572 RMS 0.001824763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008021856 RMS 0.001555597 Search for a local minimum. Step number 11 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.12434346 RMS(Int)= 0.02351396 Iteration 2 RMS(Cart)= 0.04517063 RMS(Int)= 0.00086522 Iteration 3 RMS(Cart)= 0.00134469 RMS(Int)= 0.00000081 Iteration 4 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 5 6 8 11 10 9 DE= 2.11D-04 DEPred=-3.72D-04 R=-5.67D-01 Trust test=-5.67D-01 RLast= 8.47D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 1 0 0 -1 -1 1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.64583. Iteration 1 RMS(Cart)= 0.08363492 RMS(Int)= 0.00383472 Iteration 2 RMS(Cart)= 0.00644609 RMS(Int)= 0.00011243 Iteration 3 RMS(Cart)= 0.00003336 RMS(Int)= 0.00010957 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87100 -0.00259 -0.01211 0.00000 -0.00236 2.86863 R2 2.06272 -0.00043 -0.00388 0.00000 -0.00227 2.06045 R3 2.06761 -0.00356 -0.00449 0.00000 -0.00711 2.06049 R4 2.06533 -0.00060 -0.00406 0.00000 -0.00029 2.06504 R5 2.85492 0.00005 0.00659 0.00000 0.00539 2.86031 R6 2.29442 -0.00491 -0.00333 0.00000 0.00466 2.29908 R7 2.64703 0.00007 0.00375 0.00000 0.00549 2.65252 R8 2.63257 0.00118 0.00523 0.00000 0.01554 2.64811 R9 2.62065 -0.00024 -0.00300 0.00000 -0.00668 2.61398 R10 2.04587 0.00001 -0.00085 0.00000 -0.00005 2.04582 R11 2.62838 -0.00024 0.00007 0.00000 -0.00147 2.62692 R12 2.04644 -0.00001 -0.00005 0.00000 -0.00000 2.04644 R13 2.62632 -0.00033 -0.00232 0.00000 -0.00420 2.62211 R14 2.04704 0.00001 0.00011 0.00000 0.00002 2.04705 R15 2.62450 0.00019 0.00250 0.00000 0.00441 2.62890 R16 2.04387 -0.00002 -0.00019 0.00000 -0.00057 2.04331 R17 3.63604 0.00027 0.00289 0.00000 0.00599 3.64203 A1 1.88826 -0.00046 -0.00477 0.00000 -0.01461 1.87365 A2 1.97019 0.00019 -0.01042 0.00000 0.00050 1.97070 A3 1.91073 -0.00061 0.01276 0.00000 0.00977 1.92051 A4 1.93478 -0.00057 -0.00386 0.00000 -0.01206 1.92272 A5 1.87628 0.00049 0.01527 0.00000 0.01405 1.89032 A6 1.88138 0.00097 -0.00768 0.00000 0.00331 1.88469 A7 2.08054 0.00268 0.02090 0.00000 0.05432 2.13486 A8 2.12376 -0.00386 -0.01749 0.00000 -0.03342 2.09034 A9 2.07703 0.00114 -0.00362 0.00000 -0.02116 2.05586 A10 2.01911 0.00119 -0.00895 0.00000 -0.02497 1.99414 A11 2.20726 -0.00068 0.01642 0.00000 0.03885 2.24611 A12 2.05681 -0.00051 -0.00761 0.00000 -0.01461 2.04219 A13 2.11701 0.00044 0.00771 0.00000 0.01647 2.13348 A14 2.05911 -0.00014 -0.00831 0.00000 -0.01495 2.04416 A15 2.10707 -0.00030 0.00059 0.00000 -0.00156 2.10551 A16 2.08806 0.00010 -0.00127 0.00000 -0.00329 2.08477 A17 2.09474 -0.00006 0.00010 0.00000 0.00010 2.09484 A18 2.10038 -0.00004 0.00117 0.00000 0.00316 2.10353 A19 2.09625 -0.00012 -0.00249 0.00000 -0.00482 2.09143 A20 2.10243 0.00008 0.00223 0.00000 0.00304 2.10548 A21 2.08442 0.00004 0.00031 0.00000 0.00170 2.08612 A22 2.08653 0.00042 0.00489 0.00000 0.01169 2.09822 A23 2.10414 -0.00022 -0.00264 0.00000 -0.00402 2.10012 A24 2.09247 -0.00019 -0.00225 0.00000 -0.00765 2.08482 A25 2.12068 -0.00031 -0.00074 0.00000 -0.00513 2.11555 A26 2.11544 0.00134 0.02097 0.00000 0.05057 2.16602 A27 2.04433 -0.00099 -0.01905 0.00000 -0.04562 1.99871 D1 -2.36006 0.00069 -0.17645 0.00000 -0.42040 -2.78046 D2 0.71549 -0.00008 -0.18017 0.00000 -0.42583 0.28966 D3 -0.21237 -0.00023 -0.19136 0.00000 -0.44558 -0.65795 D4 2.86318 -0.00100 -0.19508 0.00000 -0.45101 2.41217 D5 1.88334 0.00070 -0.19918 0.00000 -0.43420 1.44914 D6 -1.32430 -0.00007 -0.20290 0.00000 -0.43962 -1.76393 D7 2.25493 0.00011 0.12810 0.00000 0.43150 2.68643 D8 -0.88139 0.00002 0.14010 0.00000 0.38314 -0.49825 D9 -0.82240 0.00106 0.13232 0.00000 0.43737 -0.38503 D10 2.32447 0.00096 0.14432 0.00000 0.38901 2.71347 D11 -3.09343 -0.00029 -0.00257 0.00000 -0.04859 3.14116 D12 0.05115 -0.00029 -0.00393 0.00000 -0.06163 -0.01048 D13 0.04337 -0.00021 -0.01312 0.00000 -0.00606 0.03731 D14 -3.09524 -0.00021 -0.01449 0.00000 -0.01910 -3.11433 D15 -3.17132 0.00022 -0.00458 0.00000 0.05974 -3.11158 D16 -0.11139 0.00073 0.01725 0.00000 0.05496 -0.05643 D17 -0.02435 0.00012 0.00765 0.00000 0.01028 -0.01407 D18 3.03558 0.00063 0.02948 0.00000 0.00550 3.04107 D19 -0.02340 0.00005 0.00613 0.00000 -0.00522 -0.02862 D20 3.11686 0.00023 0.00864 0.00000 0.00602 3.12288 D21 3.11513 0.00005 0.00753 0.00000 0.00824 3.12337 D22 -0.02780 0.00023 0.01004 0.00000 0.01949 -0.00831 D23 -0.01667 0.00020 0.00660 0.00000 0.01236 -0.00430 D24 -3.14471 0.00012 0.00134 0.00000 0.01811 -3.12660 D25 3.12626 0.00002 0.00408 0.00000 0.00106 3.12733 D26 -0.00178 -0.00006 -0.00118 0.00000 0.00681 0.00503 D27 0.03526 -0.00029 -0.01200 0.00000 -0.00844 0.02682 D28 -3.09607 -0.00029 -0.01251 0.00000 -0.01187 -3.10794 D29 -3.11975 -0.00021 -0.00679 0.00000 -0.01410 -3.13385 D30 0.03211 -0.00022 -0.00730 0.00000 -0.01754 0.01457 D31 -0.01438 0.00013 0.00480 0.00000 -0.00295 -0.01733 D32 -3.07749 -0.00046 -0.01720 0.00000 -0.00278 -3.08027 D33 3.11702 0.00014 0.00531 0.00000 0.00047 3.11749 D34 0.05390 -0.00046 -0.01669 0.00000 0.00065 0.05455 Item Value Threshold Converged? Maximum Force 0.008022 0.000450 NO RMS Force 0.001556 0.000300 NO Maximum Displacement 0.406846 0.001800 NO RMS Displacement 0.083481 0.001200 NO Predicted change in Energy=-5.119644D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004477 0.161771 0.022524 2 6 0 0.030097 -0.196512 1.497430 3 6 0 1.286531 -0.089008 2.334592 4 6 0 1.051686 0.109972 3.704081 5 6 0 2.081670 0.230490 4.619509 6 6 0 3.397780 0.119444 4.186021 7 6 0 3.665253 -0.115526 2.844911 8 6 0 2.622479 -0.208350 1.928767 9 35 0 3.171719 -0.642568 0.133162 10 1 0 4.684517 -0.234252 2.504096 11 1 0 4.218719 0.196849 4.888522 12 1 0 1.859676 0.400666 5.665689 13 1 0 0.019335 0.176419 4.023246 14 8 0 -1.000962 -0.513750 2.059966 15 1 0 -1.033757 0.358208 -0.246420 16 1 0 0.624385 1.026741 -0.215041 17 1 0 0.359828 -0.682062 -0.573987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518015 0.000000 3 C 2.655600 1.513613 0.000000 4 C 3.827948 2.450894 1.403654 0.000000 5 C 5.044970 3.760141 2.440322 1.383257 0.000000 6 C 5.371313 4.320838 2.815780 2.395102 1.390104 7 C 4.630771 3.877709 2.432992 2.760391 2.403468 8 C 3.259553 2.628049 1.401319 2.391748 2.779415 9 Br 3.269652 3.453981 2.950705 4.220464 4.698696 10 H 5.312043 4.762187 3.405310 3.841343 3.386114 11 H 6.437313 5.403590 3.898974 3.382388 2.154177 12 H 5.945094 4.591118 3.415331 2.141322 1.082929 13 H 4.000776 2.553222 2.127860 1.082604 2.147482 14 O 2.370318 1.216622 2.342744 2.702870 4.075264 15 H 1.090343 2.116722 3.499337 4.474052 5.779226 16 H 1.090366 2.186798 2.860762 4.047538 5.111806 17 H 1.092773 2.152963 3.109714 4.405434 5.547061 6 7 8 9 10 6 C 0.000000 7 C 1.387561 0.000000 8 C 2.409094 1.391156 0.000000 9 Br 4.130064 2.806232 1.927280 0.000000 10 H 2.147012 1.081272 2.140951 2.841938 0.000000 11 H 1.083254 2.140151 3.387080 4.941081 2.467448 12 H 2.152736 3.388709 3.862299 5.780887 4.287017 13 H 3.382844 3.842711 3.363221 5.073561 4.923453 14 O 4.926457 4.748504 3.638655 4.597873 5.709645 15 H 6.272324 5.644594 4.291910 4.339546 6.372990 16 H 5.280554 4.462618 3.180211 3.065411 5.046630 17 H 5.703441 4.789120 3.407018 2.899716 5.327107 11 12 13 14 15 11 H 0.000000 12 H 2.492110 0.000000 13 H 4.287650 2.476845 0.000000 14 O 5.979193 4.692616 2.317716 0.000000 15 H 7.347255 6.582308 4.401374 2.465928 0.000000 16 H 6.297166 6.041597 4.364884 3.192260 1.788115 17 H 6.745556 6.508103 4.689080 2.969476 1.769616 16 17 16 H 0.000000 17 H 1.766024 0.000000 Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817430 2.458685 0.525952 2 6 0 -0.495192 1.942445 -0.035199 3 6 0 -0.883519 0.480889 0.028655 4 6 0 -2.268191 0.251114 0.017272 5 6 0 -2.805283 -1.022557 0.069198 6 6 0 -1.955190 -2.121989 0.100507 7 6 0 -0.580840 -1.932771 0.074290 8 6 0 -0.051499 -0.646508 0.049055 9 35 0 1.869223 -0.574740 -0.092667 10 1 0 0.087298 -2.782880 0.066922 11 1 0 -2.355097 -3.128367 0.127303 12 1 0 -3.879724 -1.157711 0.075878 13 1 0 -2.912367 1.120195 -0.024747 14 8 0 -1.307079 2.725734 -0.490687 15 1 0 0.700042 3.529391 0.695232 16 1 0 1.108133 1.961440 1.451768 17 1 0 1.619235 2.312114 -0.201907 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1732918 0.8773498 0.5129246 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 731.5768152526 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.42D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/261949/Gau-945276.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999595 0.001601 -0.005479 -0.027873 Ang= 3.26 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999328 0.001292 -0.002860 -0.036532 Ang= 4.20 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) = -2958.54050859 A.U. after 13 cycles NFock= 13 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002363805 -0.002105113 0.001953279 2 6 -0.002417651 0.002800678 -0.000229224 3 6 0.000857967 -0.003023029 -0.001002485 4 6 0.000125961 0.002814688 0.001136141 5 6 -0.000284611 -0.000255457 0.000075193 6 6 0.000445831 -0.000454352 -0.000048870 7 6 0.000333634 0.001225621 0.000016427 8 6 -0.000762524 -0.001816844 0.000890041 9 35 -0.000872594 0.000877525 -0.000278933 10 1 0.000083541 0.000033909 0.000154240 11 1 0.000160983 0.000226785 -0.000085689 12 1 0.000031518 -0.000002575 -0.000020215 13 1 0.000601251 -0.000267934 -0.000383204 14 8 0.001858459 -0.000520510 -0.003767881 15 1 0.000625791 0.000108100 0.000535661 16 1 0.001152398 -0.000829770 0.000679854 17 1 0.000423851 0.001188279 0.000375665 ------------------------------------------------------------------- Cartesian Forces: Max 0.003767881 RMS 0.001249811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003828070 RMS 0.001080495 Search for a local minimum. Step number 12 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 8 11 12 9 ITU= 0 -1 -1 1 0 0 -1 -1 1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.86217. Iteration 1 RMS(Cart)= 0.10213005 RMS(Int)= 0.00438915 Iteration 2 RMS(Cart)= 0.00691410 RMS(Int)= 0.00002870 Iteration 3 RMS(Cart)= 0.00002409 RMS(Int)= 0.00002126 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86863 -0.00383 -0.01412 0.00000 -0.01412 2.85451 R2 2.06045 -0.00071 -0.00322 0.00000 -0.00322 2.05723 R3 2.06049 -0.00015 0.00013 0.00000 0.00013 2.06063 R4 2.06504 -0.00099 -0.00517 0.00000 -0.00517 2.05987 R5 2.86031 0.00080 0.00414 0.00000 0.00414 2.86446 R6 2.29908 -0.00318 -0.00846 0.00000 -0.00846 2.29062 R7 2.65252 0.00094 0.00027 0.00000 0.00026 2.65278 R8 2.64811 -0.00137 -0.00642 0.00000 -0.00643 2.64168 R9 2.61398 0.00030 0.00175 0.00000 0.00175 2.61573 R10 2.04582 -0.00070 -0.00109 0.00000 -0.00109 2.04473 R11 2.62692 0.00059 0.00136 0.00000 0.00137 2.62828 R12 2.04644 -0.00003 -0.00007 0.00000 -0.00007 2.04637 R13 2.62211 -0.00018 0.00053 0.00000 0.00054 2.62265 R14 2.04705 0.00008 0.00014 0.00000 0.00014 2.04719 R15 2.62890 0.00038 -0.00046 0.00000 -0.00046 2.62844 R16 2.04331 0.00003 0.00023 0.00000 0.00023 2.04354 R17 3.64203 -0.00019 -0.00131 0.00000 -0.00131 3.64072 A1 1.87365 0.00010 0.00623 0.00000 0.00623 1.87989 A2 1.97070 -0.00157 -0.01435 0.00000 -0.01435 1.95635 A3 1.92051 0.00055 0.00861 0.00000 0.00862 1.92912 A4 1.92272 0.00092 0.00525 0.00000 0.00525 1.92796 A5 1.89032 0.00048 0.00828 0.00000 0.00830 1.89862 A6 1.88469 -0.00038 -0.01310 0.00000 -0.01310 1.87159 A7 2.13486 -0.00239 -0.01892 0.00000 -0.01892 2.11594 A8 2.09034 -0.00140 0.00546 0.00000 0.00546 2.09580 A9 2.05586 0.00382 0.01341 0.00000 0.01341 2.06927 A10 1.99414 0.00300 0.00958 0.00000 0.00967 2.00381 A11 2.24611 -0.00265 -0.01158 0.00000 -0.01149 2.23462 A12 2.04219 -0.00031 0.00244 0.00000 0.00248 2.04467 A13 2.13348 -0.00018 -0.00390 0.00000 -0.00392 2.12956 A14 2.04416 -0.00013 0.00180 0.00000 0.00181 2.04597 A15 2.10551 0.00031 0.00214 0.00000 0.00215 2.10766 A16 2.08477 0.00010 0.00114 0.00000 0.00114 2.08591 A17 2.09484 -0.00002 0.00005 0.00000 0.00005 2.09489 A18 2.10353 -0.00007 -0.00116 0.00000 -0.00116 2.10238 A19 2.09143 -0.00016 0.00083 0.00000 0.00084 2.09227 A20 2.10548 0.00023 0.00035 0.00000 0.00035 2.10582 A21 2.08612 -0.00006 -0.00105 0.00000 -0.00105 2.08506 A22 2.09822 -0.00028 -0.00355 0.00000 -0.00356 2.09466 A23 2.10012 -0.00004 -0.00006 0.00000 -0.00006 2.10006 A24 2.08482 0.00032 0.00359 0.00000 0.00360 2.08842 A25 2.11555 0.00086 0.00344 0.00000 0.00343 2.11898 A26 2.16602 -0.00204 -0.01561 0.00000 -0.01557 2.15045 A27 1.99871 0.00126 0.01389 0.00000 0.01393 2.01264 D1 -2.78046 0.00012 0.12690 0.00000 0.12689 -2.65356 D2 0.28966 0.00082 0.12661 0.00000 0.12660 0.41626 D3 -0.65795 0.00035 0.12871 0.00000 0.12871 -0.52924 D4 2.41217 0.00106 0.12842 0.00000 0.12842 2.54059 D5 1.44914 -0.00081 0.10844 0.00000 0.10845 1.55759 D6 -1.76393 -0.00010 0.10815 0.00000 0.10816 -1.65577 D7 2.68643 -0.00077 -0.20101 0.00000 -0.20102 2.48541 D8 -0.49825 0.00035 -0.14330 0.00000 -0.14329 -0.64154 D9 -0.38503 -0.00126 -0.20044 0.00000 -0.20045 -0.58548 D10 2.71347 -0.00014 -0.14273 0.00000 -0.14272 2.57075 D11 3.14116 0.00049 0.03847 0.00000 0.03842 -3.10360 D12 -0.01048 0.00071 0.04789 0.00000 0.04785 0.03736 D13 0.03731 -0.00042 -0.01230 0.00000 -0.01228 0.02503 D14 -3.11433 -0.00020 -0.00288 0.00000 -0.00286 -3.11719 D15 -3.11158 -0.00119 -0.05762 0.00000 -0.05767 3.11394 D16 -0.05643 0.00010 -0.02436 0.00000 -0.02436 -0.08079 D17 -0.01407 0.00002 0.00136 0.00000 0.00135 -0.01272 D18 3.04107 0.00131 0.03462 0.00000 0.03466 3.07574 D19 -0.02862 0.00042 0.01269 0.00000 0.01268 -0.01594 D20 3.12288 0.00017 0.00634 0.00000 0.00634 3.12922 D21 3.12337 0.00020 0.00295 0.00000 0.00293 3.12630 D22 -0.00831 -0.00005 -0.00340 0.00000 -0.00341 -0.01172 D23 -0.00430 -0.00003 -0.00185 0.00000 -0.00185 -0.00616 D24 -3.12660 -0.00036 -0.01382 0.00000 -0.01381 -3.14041 D25 3.12733 0.00023 0.00453 0.00000 0.00452 3.13185 D26 0.00503 -0.00011 -0.00744 0.00000 -0.00744 -0.00241 D27 0.02682 -0.00036 -0.00874 0.00000 -0.00873 0.01809 D28 -3.10794 -0.00034 -0.00646 0.00000 -0.00645 -3.11439 D29 -3.13385 -0.00003 0.00310 0.00000 0.00310 -3.13075 D30 0.01457 -0.00001 0.00538 0.00000 0.00538 0.01995 D31 -0.01733 0.00036 0.00895 0.00000 0.00894 -0.00840 D32 -3.08027 -0.00066 -0.02056 0.00000 -0.02054 -3.10081 D33 3.11749 0.00034 0.00667 0.00000 0.00666 3.12415 D34 0.05455 -0.00068 -0.02284 0.00000 -0.02282 0.03173 Item Value Threshold Converged? Maximum Force 0.003828 0.000450 NO RMS Force 0.001080 0.000300 NO Maximum Displacement 0.446202 0.001800 NO RMS Displacement 0.102133 0.001200 NO Predicted change in Energy=-1.813864D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010608 0.228323 0.063593 2 6 0 0.037875 -0.294227 1.480608 3 6 0 1.283300 -0.179154 2.336962 4 6 0 1.043099 0.102106 3.691151 5 6 0 2.073870 0.282265 4.597249 6 6 0 3.391649 0.165069 4.168147 7 6 0 3.662278 -0.137806 2.841066 8 6 0 2.617366 -0.302350 1.937895 9 35 0 3.143216 -0.788737 0.149419 10 1 0 4.683426 -0.255412 2.505149 11 1 0 4.212590 0.301292 4.861757 12 1 0 1.851837 0.509387 5.632513 13 1 0 0.010461 0.174716 4.006056 14 8 0 -0.968453 -0.749870 1.979595 15 1 0 -1.017156 0.501910 -0.168751 16 1 0 0.672637 1.084335 -0.070624 17 1 0 0.334827 -0.543312 -0.634717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510541 0.000000 3 C 2.637042 1.515805 0.000000 4 C 3.773744 2.460499 1.403792 0.000000 5 C 4.981365 3.767104 2.438608 1.384183 0.000000 6 C 5.318158 4.322223 2.813692 2.397327 1.390828 7 C 4.602511 3.874482 2.432153 2.764110 2.404928 8 C 3.254199 2.619724 1.397915 2.390776 2.776568 9 Br 3.294694 3.414637 2.935340 4.212832 4.698270 10 H 5.294377 4.757345 3.405137 3.845309 3.387589 11 H 6.378429 5.405095 3.896942 3.384622 2.155098 12 H 5.872137 4.601583 3.414379 2.142154 1.082891 13 H 3.942827 2.568763 2.128665 1.082025 2.149124 14 O 2.363574 1.212144 2.350281 2.775181 4.144050 15 H 1.088637 2.113601 3.469084 4.393556 5.684843 16 H 1.090437 2.170179 2.786715 3.905505 4.939212 17 H 1.090035 2.150540 3.140555 4.430727 5.574883 6 7 8 9 10 6 C 0.000000 7 C 1.387846 0.000000 8 C 2.406661 1.390911 0.000000 9 Br 4.137830 2.817464 1.926587 0.000000 10 H 2.147337 1.081394 2.143031 2.864637 0.000000 11 H 1.083326 2.139823 3.384980 4.953570 2.466821 12 H 2.152659 3.389503 3.859424 5.780753 4.287566 13 H 3.385084 3.845860 3.361672 5.061229 4.926899 14 O 4.963604 4.749782 3.613878 4.500763 5.697757 15 H 6.193521 5.600477 4.277212 4.367573 6.341917 16 H 5.119106 4.348508 3.120739 3.108146 4.951359 17 H 5.737026 4.828813 3.447663 2.926115 5.371402 11 12 13 14 15 11 H 0.000000 12 H 2.492092 0.000000 13 H 4.290237 2.479523 0.000000 14 O 6.021213 4.783678 2.433039 0.000000 15 H 7.259235 6.471927 4.311851 2.486908 0.000000 16 H 6.121503 5.852081 4.229090 3.203261 1.790041 17 H 6.779500 6.533580 4.707180 2.928451 1.771291 16 17 16 H 0.000000 17 H 1.755435 0.000000 Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.848248 2.388632 0.711951 2 6 0 -0.381107 1.951997 -0.049476 3 6 0 -0.860182 0.514406 -0.010915 4 6 0 -2.255134 0.358794 0.012007 5 6 0 -2.853306 -0.886864 0.092571 6 6 0 -2.058297 -2.027326 0.133927 7 6 0 -0.676322 -1.908816 0.086859 8 6 0 -0.087778 -0.650319 0.020253 9 35 0 1.834386 -0.645628 -0.110126 10 1 0 -0.052068 -2.791811 0.093186 11 1 0 -2.506945 -3.011436 0.195897 12 1 0 -3.932744 -0.968936 0.119627 13 1 0 -2.854430 1.258439 -0.035527 14 8 0 -1.047906 2.769227 -0.646810 15 1 0 0.728196 3.442140 0.958607 16 1 0 1.000476 1.800081 1.617206 17 1 0 1.740505 2.271649 0.096834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1633602 0.8829152 0.5202005 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 732.3424069316 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.42D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/261949/Gau-945276.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999992 0.000185 -0.000962 -0.003837 Ang= 0.45 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999700 -0.001408 0.004536 0.024039 Ang= -2.81 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) = -2958.54108138 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001164209 0.002461080 -0.000016787 2 6 0.002571674 -0.001377236 -0.000175737 3 6 -0.000649884 0.001312415 -0.000081595 4 6 -0.000336062 -0.000489549 -0.000549381 5 6 0.000178142 -0.000058605 0.000094987 6 6 -0.000147319 0.000123883 0.000056951 7 6 -0.000091557 -0.000298508 0.000057295 8 6 0.000166567 0.000261485 -0.000313648 9 35 -0.000436609 -0.000149295 0.000049097 10 1 -0.000031616 -0.000021025 -0.000066121 11 1 -0.000053203 -0.000048721 0.000033238 12 1 -0.000026635 0.000074458 -0.000025408 13 1 -0.000117130 0.000019878 0.000202135 14 8 -0.001449565 -0.000764309 0.001364440 15 1 -0.000407552 -0.000109570 -0.000292579 16 1 0.000028955 0.000164104 -0.000300488 17 1 -0.000362416 -0.001100487 -0.000036399 ------------------------------------------------------------------- Cartesian Forces: Max 0.002571674 RMS 0.000709892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002052424 RMS 0.000448024 Search for a local minimum. Step number 13 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 8 11 12 9 13 ITU= 0 0 -1 -1 1 0 0 -1 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00096 0.00536 0.01625 0.01946 0.02173 Eigenvalues --- 0.02182 0.02221 0.02240 0.02253 0.02286 Eigenvalues --- 0.02550 0.03235 0.06688 0.07492 0.15828 Eigenvalues --- 0.15969 0.15994 0.16000 0.16001 0.16109 Eigenvalues --- 0.16184 0.16908 0.22002 0.22536 0.24139 Eigenvalues --- 0.24559 0.24931 0.26615 0.30175 0.32716 Eigenvalues --- 0.34642 0.35036 0.35587 0.35642 0.35789 Eigenvalues --- 0.35860 0.37286 0.38655 0.42018 0.44828 Eigenvalues --- 0.46411 0.47411 0.48303 0.52775 0.97659 RFO step: Lambda=-3.18809230D-04 EMin= 9.63263419D-04 Quartic linear search produced a step of 0.00875. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.766 Iteration 1 RMS(Cart)= 0.04372238 RMS(Int)= 0.00152822 Iteration 2 RMS(Cart)= 0.00219197 RMS(Int)= 0.00002310 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00002279 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85451 0.00109 0.00002 0.00914 0.00916 2.86367 R2 2.05723 0.00042 0.00000 0.00342 0.00342 2.06065 R3 2.06063 0.00018 -0.00000 0.00085 0.00085 2.06148 R4 2.05987 0.00069 0.00001 0.00343 0.00343 2.06330 R5 2.86446 -0.00152 -0.00001 -0.00599 -0.00600 2.85846 R6 2.29062 0.00205 0.00001 0.00273 0.00274 2.29336 R7 2.65278 -0.00040 -0.00000 -0.00281 -0.00281 2.64997 R8 2.64168 -0.00052 0.00001 -0.00248 -0.00246 2.63921 R9 2.61573 0.00008 -0.00000 0.00190 0.00190 2.61762 R10 2.04473 0.00017 0.00000 0.00085 0.00085 2.04558 R11 2.62828 0.00002 -0.00000 -0.00037 -0.00037 2.62791 R12 2.04637 -0.00000 0.00000 0.00002 0.00002 2.04639 R13 2.62265 0.00023 -0.00000 0.00126 0.00125 2.62390 R14 2.04719 -0.00003 -0.00000 -0.00013 -0.00013 2.04706 R15 2.62844 -0.00014 0.00000 -0.00148 -0.00147 2.62697 R16 2.04354 -0.00001 -0.00000 0.00013 0.00013 2.04367 R17 3.64072 -0.00013 0.00000 -0.00180 -0.00180 3.63892 A1 1.87989 0.00014 -0.00001 0.00212 0.00207 1.88195 A2 1.95635 0.00076 0.00002 0.00903 0.00904 1.96539 A3 1.92912 -0.00112 -0.00001 -0.01156 -0.01158 1.91754 A4 1.92796 -0.00010 -0.00001 -0.00005 -0.00010 1.92787 A5 1.89862 -0.00012 -0.00001 -0.01123 -0.01130 1.88732 A6 1.87159 0.00041 0.00002 0.01087 0.01091 1.88250 A7 2.11594 -0.00045 0.00003 -0.01022 -0.01022 2.10572 A8 2.09580 0.00087 -0.00001 0.00798 0.00795 2.10376 A9 2.06927 -0.00044 -0.00002 0.00153 0.00149 2.07076 A10 2.00381 0.00018 -0.00001 0.00737 0.00733 2.01114 A11 2.23462 -0.00073 0.00002 -0.01227 -0.01229 2.22233 A12 2.04467 0.00055 -0.00000 0.00506 0.00505 2.04972 A13 2.12956 -0.00031 0.00001 -0.00492 -0.00490 2.12465 A14 2.04597 0.00032 -0.00000 0.00654 0.00653 2.05250 A15 2.10766 -0.00000 -0.00000 -0.00162 -0.00163 2.10603 A16 2.08591 -0.00004 -0.00000 0.00101 0.00100 2.08691 A17 2.09489 -0.00001 -0.00000 -0.00026 -0.00026 2.09463 A18 2.10238 0.00005 0.00000 -0.00074 -0.00074 2.10164 A19 2.09227 0.00007 -0.00000 0.00154 0.00153 2.09381 A20 2.10582 -0.00009 -0.00000 -0.00154 -0.00154 2.10429 A21 2.08506 0.00002 0.00000 -0.00002 -0.00002 2.08504 A22 2.09466 -0.00016 0.00000 -0.00271 -0.00271 2.09195 A23 2.10006 0.00016 0.00000 0.00166 0.00166 2.10172 A24 2.08842 0.00000 -0.00000 0.00106 0.00105 2.08948 A25 2.11898 -0.00012 -0.00000 -0.00012 -0.00012 2.11886 A26 2.15045 -0.00070 0.00002 -0.01199 -0.01198 2.13847 A27 2.01264 0.00080 -0.00002 0.01180 0.01176 2.02441 D1 -2.65356 -0.00011 -0.00018 0.12264 0.12248 -2.53108 D2 0.41626 -0.00039 -0.00018 0.11092 0.11074 0.52700 D3 -0.52924 0.00033 -0.00018 0.12966 0.12951 -0.39973 D4 2.54059 0.00005 -0.00018 0.11793 0.11777 2.65836 D5 1.55759 0.00059 -0.00015 0.14153 0.14136 1.69895 D6 -1.65577 0.00031 -0.00015 0.12981 0.12962 -1.52615 D7 2.48541 0.00002 0.00028 -0.05577 -0.05550 2.42991 D8 -0.64154 -0.00027 0.00020 -0.06935 -0.06911 -0.71065 D9 -0.58548 0.00024 0.00028 -0.04449 -0.04425 -0.62973 D10 2.57075 -0.00005 0.00020 -0.05807 -0.05786 2.51289 D11 -3.10360 -0.00015 -0.00005 -0.00701 -0.00714 -3.11074 D12 0.03736 -0.00017 -0.00007 -0.00500 -0.00513 0.03223 D13 0.02503 0.00009 0.00002 0.00485 0.00490 0.02993 D14 -3.11719 0.00008 0.00000 0.00686 0.00690 -3.11028 D15 3.11394 0.00030 0.00008 0.01128 0.01128 3.12522 D16 -0.08079 0.00004 0.00003 0.00414 0.00416 -0.07663 D17 -0.01272 0.00001 -0.00000 -0.00259 -0.00260 -0.01532 D18 3.07574 -0.00025 -0.00005 -0.00972 -0.00972 3.06602 D19 -0.01594 -0.00009 -0.00002 -0.00231 -0.00235 -0.01829 D20 3.12922 -0.00006 -0.00001 -0.00339 -0.00340 3.12582 D21 3.12630 -0.00008 -0.00000 -0.00440 -0.00442 3.12188 D22 -0.01172 -0.00005 0.00000 -0.00547 -0.00547 -0.01719 D23 -0.00616 0.00000 0.00000 -0.00258 -0.00258 -0.00873 D24 -3.14041 0.00008 0.00002 0.00046 0.00049 -3.13992 D25 3.13185 -0.00003 -0.00001 -0.00150 -0.00152 3.13033 D26 -0.00241 0.00005 0.00001 0.00154 0.00155 -0.00086 D27 0.01809 0.00010 0.00001 0.00483 0.00486 0.02295 D28 -3.11439 0.00009 0.00001 0.00427 0.00429 -3.11010 D29 -3.13075 0.00002 -0.00000 0.00181 0.00181 -3.12893 D30 0.01995 0.00001 -0.00001 0.00126 0.00125 0.02120 D31 -0.00840 -0.00011 -0.00001 -0.00222 -0.00225 -0.01064 D32 -3.10081 0.00017 0.00003 0.00505 0.00509 -3.09572 D33 3.12415 -0.00010 -0.00001 -0.00166 -0.00169 3.12247 D34 0.03173 0.00018 0.00003 0.00560 0.00566 0.03739 Item Value Threshold Converged? Maximum Force 0.002052 0.000450 NO RMS Force 0.000448 0.000300 NO Maximum Displacement 0.187708 0.001800 NO RMS Displacement 0.043843 0.001200 NO Predicted change in Energy=-1.681581D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019435 0.247928 0.073189 2 6 0 0.052211 -0.331629 1.472990 3 6 0 1.284626 -0.188317 2.338247 4 6 0 1.037054 0.100201 3.688034 5 6 0 2.068026 0.294837 4.592442 6 6 0 3.386480 0.182176 4.164841 7 6 0 3.661667 -0.133875 2.841082 8 6 0 2.617755 -0.309961 1.940134 9 35 0 3.122205 -0.822207 0.153742 10 1 0 4.683547 -0.251927 2.507332 11 1 0 4.205160 0.329592 4.858731 12 1 0 1.844996 0.530750 5.625534 13 1 0 0.004291 0.165665 4.005632 14 8 0 -0.938618 -0.843202 1.951911 15 1 0 -0.994278 0.601241 -0.118214 16 1 0 0.737485 1.057923 -0.062270 17 1 0 0.251389 -0.530659 -0.656291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515390 0.000000 3 C 2.630876 1.512632 0.000000 4 C 3.758255 2.462278 1.402305 0.000000 5 C 4.962114 3.766557 2.434861 1.385186 0.000000 6 C 5.299334 4.315948 2.809182 2.398722 1.390631 7 C 4.590518 3.865094 2.430253 2.767799 2.406397 8 C 3.247768 2.607818 1.396612 2.392071 2.775378 9 Br 3.283117 3.377269 2.924136 4.205937 4.696928 10 H 5.284776 4.746103 3.403719 3.849021 3.389334 11 H 6.358331 5.398837 3.892375 3.385269 2.153940 12 H 5.851599 4.604498 3.411353 2.142907 1.082902 13 H 3.933333 2.581447 2.131838 1.082476 2.149427 14 O 2.374454 1.213596 2.349669 2.794175 4.160223 15 H 1.090449 2.120687 3.442529 4.343371 5.626888 16 H 1.090888 2.181165 2.759522 3.882236 4.900917 17 H 1.091852 2.147818 3.186226 4.459642 5.615230 6 7 8 9 10 6 C 0.000000 7 C 1.388508 0.000000 8 C 2.404674 1.390131 0.000000 9 Br 4.143373 2.826060 1.925633 0.000000 10 H 2.148992 1.081465 2.143030 2.881388 0.000000 11 H 1.083259 2.140349 3.383354 4.963502 2.469027 12 H 2.152046 3.390456 3.858254 5.779469 4.288722 13 H 3.385975 3.849974 3.364922 5.053150 4.930997 14 O 4.965374 4.738818 3.596148 4.441186 5.680392 15 H 6.140946 5.565577 4.256039 4.364126 6.313406 16 H 5.064837 4.289601 3.068574 3.044411 4.887737 17 H 5.794846 4.900923 3.519918 2.997121 5.452544 11 12 13 14 15 11 H 0.000000 12 H 2.489743 0.000000 13 H 4.289749 2.479026 0.000000 14 O 6.023579 4.809550 2.474805 0.000000 15 H 7.202633 6.407581 4.265321 2.524862 0.000000 16 H 6.063950 5.818558 4.228655 3.237364 1.791840 17 H 6.840161 6.567153 4.720111 2.883837 1.767034 16 17 16 H 0.000000 17 H 1.764297 0.000000 Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.931845 2.329074 0.771666 2 6 0 -0.280185 1.950032 -0.055206 3 6 0 -0.839037 0.545308 -0.005293 4 6 0 -2.238573 0.459086 0.012671 5 6 0 -2.892473 -0.759320 0.094175 6 6 0 -2.150638 -1.934731 0.138263 7 6 0 -0.763974 -1.881914 0.090026 8 6 0 -0.120041 -0.651618 0.025337 9 35 0 1.799481 -0.710270 -0.116281 10 1 0 -0.180819 -2.792670 0.094485 11 1 0 -2.645387 -2.896397 0.200495 12 1 0 -3.974535 -0.792630 0.120815 13 1 0 -2.798726 1.383804 -0.040988 14 8 0 -0.871882 2.788917 -0.702493 15 1 0 0.804791 3.362367 1.096077 16 1 0 1.073933 1.673955 1.632285 17 1 0 1.832420 2.274205 0.156772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1656289 0.8864389 0.5248415 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 733.2728191639 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.43D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261949/Gau-945276.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999756 -0.000815 0.001581 0.021999 Ang= -2.53 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2958.54120595 A.U. after 12 cycles NFock= 12 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075170 0.000624988 0.000404428 2 6 0.000023603 0.000200667 0.000317715 3 6 -0.000883499 0.000066704 -0.000198281 4 6 0.000208954 -0.000315311 0.000392522 5 6 -0.000196160 0.000232252 -0.000084675 6 6 0.000078440 -0.000064116 -0.000011210 7 6 0.000043645 -0.000027238 -0.000099124 8 6 0.000057182 0.000081447 -0.000240976 9 35 0.000477643 -0.000198890 0.000224777 10 1 -0.000007719 -0.000002738 0.000002236 11 1 0.000026239 -0.000063176 0.000014217 12 1 -0.000015675 -0.000016999 -0.000004442 13 1 0.000052872 0.000032688 -0.000200580 14 8 0.000772097 0.000402889 -0.001007726 15 1 0.000179799 -0.000245019 0.000319951 16 1 -0.000700208 -0.000730364 -0.000072517 17 1 -0.000192384 0.000022217 0.000243685 ------------------------------------------------------------------- Cartesian Forces: Max 0.001007726 RMS 0.000327675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001450629 RMS 0.000401749 Search for a local minimum. Step number 14 out of a maximum of 88 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 8 11 10 9 13 14 DE= -1.25D-04 DEPred=-1.68D-04 R= 7.41D-01 TightC=F SS= 1.41D+00 RLast= 3.31D-01 DXNew= 8.4090D-02 9.9432D-01 Trust test= 7.41D-01 RLast= 3.31D-01 DXMaxT set to 8.41D-02 ITU= 1 0 0 -1 -1 1 0 0 -1 -1 1 -1 1 0 Eigenvalues --- 0.00117 0.00640 0.01643 0.01932 0.02173 Eigenvalues --- 0.02180 0.02222 0.02239 0.02257 0.02289 Eigenvalues --- 0.02604 0.02998 0.06434 0.07359 0.15317 Eigenvalues --- 0.15969 0.15999 0.16000 0.16007 0.16096 Eigenvalues --- 0.16466 0.16928 0.22002 0.22548 0.23673 Eigenvalues --- 0.24587 0.24927 0.26726 0.29930 0.32996 Eigenvalues --- 0.34658 0.35158 0.35585 0.35642 0.35737 Eigenvalues --- 0.35860 0.36834 0.39786 0.42089 0.45039 Eigenvalues --- 0.46395 0.47409 0.48312 0.58208 0.98794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 RFO step: Lambda=-4.37712895D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29224 -0.29224 Iteration 1 RMS(Cart)= 0.01488125 RMS(Int)= 0.00012905 Iteration 2 RMS(Cart)= 0.00021924 RMS(Int)= 0.00000980 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86367 -0.00094 0.00268 -0.00367 -0.00099 2.86268 R2 2.06065 -0.00030 0.00100 -0.00117 -0.00017 2.06049 R3 2.06148 -0.00099 0.00025 -0.00278 -0.00253 2.05895 R4 2.06330 -0.00022 0.00100 -0.00070 0.00030 2.06360 R5 2.85846 -0.00027 -0.00175 -0.00115 -0.00290 2.85556 R6 2.29336 -0.00120 0.00080 -0.00143 -0.00063 2.29273 R7 2.64997 0.00007 -0.00082 0.00027 -0.00055 2.64942 R8 2.63921 0.00070 -0.00072 0.00059 -0.00013 2.63909 R9 2.61762 -0.00019 0.00055 -0.00042 0.00013 2.61776 R10 2.04558 -0.00011 0.00025 -0.00033 -0.00008 2.04550 R11 2.62791 0.00000 -0.00011 0.00024 0.00013 2.62805 R12 2.04639 -0.00000 0.00001 -0.00002 -0.00001 2.04638 R13 2.62390 -0.00004 0.00037 -0.00009 0.00028 2.62418 R14 2.04706 0.00002 -0.00004 0.00006 0.00002 2.04709 R15 2.62697 0.00002 -0.00043 0.00021 -0.00022 2.62675 R16 2.04367 -0.00001 0.00004 -0.00003 0.00001 2.04368 R17 3.63892 -0.00003 -0.00053 -0.00026 -0.00079 3.63813 A1 1.88195 -0.00053 0.00060 -0.00341 -0.00282 1.87913 A2 1.96539 0.00048 0.00264 0.00199 0.00463 1.97002 A3 1.91754 -0.00022 -0.00339 -0.00032 -0.00372 1.91382 A4 1.92787 0.00010 -0.00003 0.00044 0.00040 1.92827 A5 1.88732 0.00013 -0.00330 0.00109 -0.00224 1.88508 A6 1.88250 0.00003 0.00319 0.00022 0.00342 1.88592 A7 2.10572 0.00145 -0.00299 0.00403 0.00103 2.10676 A8 2.10376 -0.00135 0.00232 -0.00446 -0.00214 2.10162 A9 2.07076 -0.00010 0.00043 0.00090 0.00133 2.07209 A10 2.01114 -0.00070 0.00214 -0.00020 0.00193 2.01307 A11 2.22233 0.00098 -0.00359 0.00093 -0.00268 2.21965 A12 2.04972 -0.00028 0.00148 -0.00073 0.00074 2.05046 A13 2.12465 0.00029 -0.00143 0.00086 -0.00057 2.12409 A14 2.05250 -0.00031 0.00191 -0.00156 0.00035 2.05285 A15 2.10603 0.00003 -0.00048 0.00070 0.00022 2.10625 A16 2.08691 -0.00002 0.00029 -0.00024 0.00005 2.08696 A17 2.09463 -0.00001 -0.00008 -0.00006 -0.00014 2.09449 A18 2.10164 0.00003 -0.00022 0.00030 0.00008 2.10172 A19 2.09381 -0.00002 0.00045 -0.00027 0.00017 2.09398 A20 2.10429 0.00003 -0.00045 0.00032 -0.00013 2.10416 A21 2.08504 -0.00001 -0.00001 -0.00005 -0.00005 2.08499 A22 2.09195 0.00017 -0.00079 0.00051 -0.00028 2.09167 A23 2.10172 -0.00008 0.00048 -0.00030 0.00018 2.10191 A24 2.08948 -0.00008 0.00031 -0.00021 0.00009 2.08957 A25 2.11886 -0.00013 -0.00004 -0.00015 -0.00018 2.11867 A26 2.13847 0.00099 -0.00350 0.00204 -0.00146 2.13701 A27 2.02441 -0.00087 0.00344 -0.00202 0.00141 2.02582 D1 -2.53108 -0.00007 0.03579 -0.00659 0.02922 -2.50186 D2 0.52700 -0.00007 0.03236 0.00018 0.03255 0.55956 D3 -0.39973 -0.00001 0.03785 -0.00713 0.03073 -0.36901 D4 2.65836 -0.00001 0.03442 -0.00036 0.03406 2.69242 D5 1.69895 0.00020 0.04131 -0.00575 0.03555 1.73450 D6 -1.52615 0.00020 0.03788 0.00102 0.03888 -1.48727 D7 2.42991 -0.00019 -0.01622 -0.00699 -0.02322 2.40669 D8 -0.71065 -0.00028 -0.02020 -0.00966 -0.02984 -0.74049 D9 -0.62973 -0.00013 -0.01293 -0.01338 -0.02633 -0.65606 D10 2.51289 -0.00022 -0.01691 -0.01605 -0.03295 2.47994 D11 -3.11074 0.00001 -0.00209 -0.00089 -0.00301 -3.11375 D12 0.03223 -0.00009 -0.00150 -0.00363 -0.00515 0.02708 D13 0.02993 0.00009 0.00143 0.00149 0.00294 0.03287 D14 -3.11028 -0.00000 0.00202 -0.00124 0.00079 -3.10949 D15 3.12522 0.00007 0.00330 0.00309 0.00636 3.13158 D16 -0.07663 -0.00018 0.00122 0.00054 0.00175 -0.07488 D17 -0.01532 -0.00003 -0.00076 0.00037 -0.00039 -0.01571 D18 3.06602 -0.00028 -0.00284 -0.00218 -0.00500 3.06102 D19 -0.01829 -0.00011 -0.00069 -0.00315 -0.00384 -0.02214 D20 3.12582 -0.00004 -0.00099 0.00009 -0.00091 3.12491 D21 3.12188 -0.00001 -0.00129 -0.00033 -0.00163 3.12025 D22 -0.01719 0.00006 -0.00160 0.00291 0.00130 -0.01589 D23 -0.00873 0.00005 -0.00075 0.00291 0.00216 -0.00658 D24 -3.13992 0.00009 0.00014 0.00327 0.00341 -3.13651 D25 3.13033 -0.00002 -0.00044 -0.00034 -0.00079 3.12954 D26 -0.00086 0.00001 0.00045 0.00001 0.00047 -0.00039 D27 0.02295 0.00001 0.00142 -0.00111 0.00032 0.02327 D28 -3.11010 0.00005 0.00125 -0.00029 0.00097 -3.10913 D29 -3.12893 -0.00002 0.00053 -0.00146 -0.00092 -3.12986 D30 0.02120 0.00001 0.00037 -0.00064 -0.00027 0.02093 D31 -0.01064 -0.00002 -0.00066 -0.00054 -0.00121 -0.01185 D32 -3.09572 0.00016 0.00149 0.00172 0.00321 -3.09251 D33 3.12247 -0.00006 -0.00049 -0.00136 -0.00186 3.12061 D34 0.03739 0.00012 0.00165 0.00090 0.00256 0.03996 Item Value Threshold Converged? Maximum Force 0.001451 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.071539 0.001800 NO RMS Displacement 0.014913 0.001200 NO Predicted change in Energy=-2.209921D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016489 0.257148 0.077551 2 6 0 0.059965 -0.341864 1.468272 3 6 0 1.287538 -0.189323 2.336148 4 6 0 1.036789 0.103228 3.684175 5 6 0 2.066170 0.302386 4.589520 6 6 0 3.385462 0.185708 4.165366 7 6 0 3.663368 -0.136314 2.843462 8 6 0 2.621199 -0.313933 1.940979 9 35 0 3.125498 -0.839730 0.158936 10 1 0 4.685760 -0.258365 2.512719 11 1 0 4.202719 0.333489 4.860871 12 1 0 1.841109 0.542230 5.621259 13 1 0 0.003422 0.170200 3.999334 14 8 0 -0.921234 -0.881059 1.935734 15 1 0 -0.997023 0.620483 -0.094698 16 1 0 0.738372 1.061587 -0.059844 17 1 0 0.227828 -0.517337 -0.662716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514864 0.000000 3 C 2.629860 1.511096 0.000000 4 C 3.751326 2.462218 1.402012 0.000000 5 C 4.955916 3.765913 2.434282 1.385257 0.000000 6 C 5.297671 4.314114 2.808553 2.398877 1.390702 7 C 4.593996 3.862371 2.429968 2.768229 2.406702 8 C 3.253155 2.604641 1.396546 2.392303 2.775370 9 Br 3.297833 3.370419 2.922564 4.204662 4.696454 10 H 5.291303 4.742975 3.403506 3.849421 3.389660 11 H 6.356925 5.397058 3.891766 3.385372 2.153936 12 H 5.843219 4.604498 3.410801 2.142883 1.082896 13 H 3.922769 2.582960 2.131759 1.082431 2.149586 14 O 2.372275 1.213261 2.348936 2.803519 4.167457 15 H 1.090362 2.118068 3.432786 4.322480 5.605911 16 H 1.089547 2.182900 2.758104 3.876234 4.894489 17 H 1.092011 2.144780 3.197463 4.464861 5.624716 6 7 8 9 10 6 C 0.000000 7 C 1.388654 0.000000 8 C 2.404503 1.390014 0.000000 9 Br 4.143740 2.826796 1.925216 0.000000 10 H 2.149236 1.081468 2.142985 2.883174 0.000000 11 H 1.083271 2.140456 3.383213 4.964377 2.469299 12 H 2.152152 3.390753 3.858241 5.778965 4.289057 13 H 3.386148 3.850349 3.365111 5.051334 4.931326 14 O 4.965569 4.732567 3.587547 4.419814 5.670894 15 H 6.127263 5.561005 4.255426 4.380837 6.313875 16 H 5.062277 4.291824 3.072522 3.059615 4.893079 17 H 5.811652 4.923556 3.542433 3.029116 5.479381 11 12 13 14 15 11 H 0.000000 12 H 2.489772 0.000000 13 H 4.289872 2.479141 0.000000 14 O 6.023823 4.820724 2.493708 0.000000 15 H 7.188696 6.382263 4.238484 2.526466 0.000000 16 H 6.061788 5.810396 4.220385 3.241990 1.790917 17 H 6.858111 6.573713 4.717815 2.864364 1.765655 16 17 16 H 0.000000 17 H 1.765534 0.000000 Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.936599 2.326670 0.793622 2 6 0 -0.259108 1.948532 -0.056149 3 6 0 -0.834062 0.552164 -0.001396 4 6 0 -2.234128 0.479880 0.013684 5 6 0 -2.899612 -0.732295 0.095537 6 6 0 -2.169046 -1.914878 0.138217 7 6 0 -0.781760 -1.875489 0.090841 8 6 0 -0.126226 -0.651329 0.028811 9 35 0 1.792005 -0.725212 -0.117419 10 1 0 -0.207364 -2.791806 0.093310 11 1 0 -2.673164 -2.871865 0.197514 12 1 0 -3.981971 -0.755240 0.120781 13 1 0 -2.785241 1.409937 -0.040419 14 8 0 -0.822711 2.785115 -0.730302 15 1 0 0.795417 3.356122 1.124055 16 1 0 1.073372 1.666820 1.649779 17 1 0 1.844508 2.288003 0.188070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1636310 0.8873130 0.5260512 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 733.3069089357 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.43D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261949/Gau-945276.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999989 0.000424 0.000984 0.004518 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2958.54123289 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153275 -0.000006231 0.000231573 2 6 -0.000097734 -0.000091222 -0.000094644 3 6 -0.000340963 -0.000129728 0.000023293 4 6 0.000156292 0.000018201 0.000246299 5 6 -0.000114770 0.000029670 -0.000025439 6 6 0.000045027 -0.000020476 -0.000029286 7 6 0.000023753 0.000048947 -0.000024485 8 6 -0.000020195 0.000000908 -0.000053068 9 35 0.000180935 -0.000027264 0.000038183 10 1 0.000002123 -0.000001063 0.000013663 11 1 0.000012192 -0.000007138 -0.000003773 12 1 0.000003507 -0.000005660 -0.000000678 13 1 0.000011513 -0.000006519 -0.000092049 14 8 0.000381408 0.000339632 -0.000379332 15 1 0.000098455 -0.000074039 0.000118224 16 1 -0.000128304 -0.000227429 -0.000103041 17 1 -0.000059964 0.000159410 0.000134560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381408 RMS 0.000136601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000605422 RMS 0.000151779 Search for a local minimum. Step number 15 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 11 10 9 13 14 15 DE= -2.69D-05 DEPred=-2.21D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 1.4142D-01 3.0413D-01 Trust test= 1.22D+00 RLast= 1.01D-01 DXMaxT set to 1.41D-01 ITU= 1 1 0 0 -1 -1 1 0 0 -1 -1 1 -1 1 0 Eigenvalues --- 0.00096 0.00662 0.01713 0.01938 0.02171 Eigenvalues --- 0.02179 0.02222 0.02238 0.02257 0.02288 Eigenvalues --- 0.02702 0.03117 0.06488 0.07343 0.14924 Eigenvalues --- 0.15968 0.15999 0.15999 0.16006 0.16080 Eigenvalues --- 0.16505 0.16924 0.22004 0.22526 0.22955 Eigenvalues --- 0.24563 0.24925 0.26787 0.30169 0.31741 Eigenvalues --- 0.34601 0.34919 0.35567 0.35606 0.35643 Eigenvalues --- 0.35860 0.35903 0.39138 0.42093 0.44952 Eigenvalues --- 0.46400 0.47409 0.48314 0.53884 0.94429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 RFO step: Lambda=-8.23964314D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83701 0.36111 -0.19812 Iteration 1 RMS(Cart)= 0.00698381 RMS(Int)= 0.00005306 Iteration 2 RMS(Cart)= 0.00005707 RMS(Int)= 0.00000753 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86268 -0.00040 0.00198 -0.00273 -0.00076 2.86192 R2 2.06049 -0.00013 0.00071 -0.00084 -0.00014 2.06035 R3 2.05895 -0.00024 0.00058 -0.00160 -0.00101 2.05793 R4 2.06360 -0.00022 0.00063 -0.00090 -0.00027 2.06333 R5 2.85556 0.00001 -0.00072 -0.00027 -0.00099 2.85457 R6 2.29273 -0.00061 0.00065 -0.00117 -0.00052 2.29221 R7 2.64942 0.00011 -0.00047 0.00038 -0.00008 2.64934 R8 2.63909 0.00024 -0.00047 0.00060 0.00013 2.63922 R9 2.61776 -0.00009 0.00035 -0.00036 -0.00001 2.61775 R10 2.04550 -0.00004 0.00018 -0.00023 -0.00005 2.04545 R11 2.62805 0.00001 -0.00010 0.00015 0.00005 2.62810 R12 2.04638 -0.00000 0.00001 -0.00002 -0.00001 2.04637 R13 2.62418 -0.00004 0.00020 -0.00016 0.00004 2.62421 R14 2.04709 0.00001 -0.00003 0.00004 0.00001 2.04709 R15 2.62675 0.00003 -0.00026 0.00021 -0.00005 2.62670 R16 2.04368 -0.00000 0.00003 -0.00001 0.00001 2.04369 R17 3.63813 0.00002 -0.00023 0.00000 -0.00023 3.63790 A1 1.87913 -0.00018 0.00087 -0.00229 -0.00144 1.87769 A2 1.97002 0.00020 0.00104 0.00158 0.00261 1.97264 A3 1.91382 -0.00000 -0.00169 0.00028 -0.00141 1.91241 A4 1.92827 0.00003 -0.00008 0.00042 0.00033 1.92860 A5 1.88508 0.00003 -0.00187 0.00071 -0.00118 1.88389 A6 1.88592 -0.00009 0.00160 -0.00070 0.00091 1.88683 A7 2.10676 0.00054 -0.00219 0.00331 0.00112 2.10787 A8 2.10162 -0.00049 0.00192 -0.00344 -0.00151 2.10010 A9 2.07209 -0.00006 0.00008 0.00027 0.00034 2.07244 A10 2.01307 -0.00017 0.00114 -0.00035 0.00078 2.01384 A11 2.21965 0.00030 -0.00200 0.00109 -0.00092 2.21873 A12 2.05046 -0.00014 0.00088 -0.00073 0.00014 2.05060 A13 2.12409 0.00012 -0.00088 0.00078 -0.00009 2.12399 A14 2.05285 -0.00015 0.00124 -0.00133 -0.00010 2.05275 A15 2.10625 0.00003 -0.00036 0.00055 0.00019 2.10644 A16 2.08696 -0.00002 0.00019 -0.00021 -0.00002 2.08694 A17 2.09449 0.00001 -0.00003 0.00005 0.00002 2.09451 A18 2.10172 0.00000 -0.00016 0.00016 -0.00000 2.10172 A19 2.09398 -0.00000 0.00028 -0.00018 0.00009 2.09407 A20 2.10416 0.00001 -0.00028 0.00026 -0.00003 2.10413 A21 2.08499 -0.00001 0.00000 -0.00007 -0.00007 2.08492 A22 2.09167 0.00007 -0.00049 0.00043 -0.00006 2.09162 A23 2.10191 -0.00005 0.00030 -0.00035 -0.00005 2.10186 A24 2.08957 -0.00002 0.00019 -0.00009 0.00010 2.08967 A25 2.11867 -0.00004 0.00001 -0.00008 -0.00008 2.11860 A26 2.13701 0.00035 -0.00214 0.00189 -0.00025 2.13676 A27 2.02582 -0.00031 0.00210 -0.00177 0.00032 2.02614 D1 -2.50186 0.00004 0.01950 -0.00033 0.01918 -2.48269 D2 0.55956 -0.00004 0.01663 0.00180 0.01844 0.57800 D3 -0.36901 0.00008 0.02065 -0.00039 0.02026 -0.34874 D4 2.69242 0.00001 0.01778 0.00174 0.01953 2.71194 D5 1.73450 0.00010 0.02221 -0.00004 0.02216 1.75666 D6 -1.48727 0.00003 0.01934 0.00209 0.02143 -1.46584 D7 2.40669 -0.00008 -0.00721 0.00156 -0.00566 2.40103 D8 -0.74049 -0.00005 -0.00883 0.00338 -0.00544 -0.74594 D9 -0.65606 0.00002 -0.00448 -0.00037 -0.00485 -0.66092 D10 2.47994 0.00005 -0.00609 0.00145 -0.00464 2.47530 D11 -3.11375 0.00003 -0.00092 0.00164 0.00069 -3.11306 D12 0.02708 0.00002 -0.00018 0.00024 0.00004 0.02712 D13 0.03287 0.00001 0.00049 -0.00000 0.00050 0.03336 D14 -3.10949 -0.00001 0.00124 -0.00140 -0.00015 -3.10964 D15 3.13158 -0.00004 0.00120 -0.00178 -0.00061 3.13097 D16 -0.07488 -0.00006 0.00054 -0.00115 -0.00062 -0.07550 D17 -0.01571 -0.00001 -0.00045 0.00007 -0.00038 -0.01610 D18 3.06102 -0.00003 -0.00111 0.00070 -0.00039 3.06062 D19 -0.02214 -0.00000 0.00016 -0.00065 -0.00050 -0.02263 D20 3.12491 -0.00000 -0.00053 0.00029 -0.00024 3.12467 D21 3.12025 0.00001 -0.00061 0.00079 0.00017 3.12042 D22 -0.01589 0.00002 -0.00130 0.00173 0.00043 -0.01546 D23 -0.00658 0.00000 -0.00086 0.00123 0.00037 -0.00620 D24 -3.13651 0.00000 -0.00046 0.00102 0.00057 -3.13594 D25 3.12954 0.00000 -0.00017 0.00029 0.00011 3.12965 D26 -0.00039 0.00000 0.00023 0.00008 0.00031 -0.00009 D27 0.02327 -0.00001 0.00091 -0.00118 -0.00026 0.02300 D28 -3.10913 0.00000 0.00069 -0.00055 0.00014 -3.10899 D29 -3.12986 -0.00001 0.00051 -0.00097 -0.00046 -3.13031 D30 0.02093 0.00000 0.00029 -0.00034 -0.00005 0.02088 D31 -0.01185 0.00001 -0.00025 0.00053 0.00028 -0.01157 D32 -3.09251 0.00001 0.00049 -0.00018 0.00031 -3.09220 D33 3.12061 0.00000 -0.00003 -0.00009 -0.00013 3.12048 D34 0.03996 -0.00000 0.00070 -0.00081 -0.00010 0.03986 Item Value Threshold Converged? Maximum Force 0.000605 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.035578 0.001800 NO RMS Displacement 0.006987 0.001200 NO Predicted change in Energy=-4.075926D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016350 0.258744 0.078398 2 6 0 0.062645 -0.344949 1.466567 3 6 0 1.288395 -0.190912 2.335842 4 6 0 1.036509 0.102165 3.683497 5 6 0 2.065197 0.303306 4.589183 6 6 0 3.384852 0.187544 4.165819 7 6 0 3.663904 -0.135107 2.844288 8 6 0 2.622434 -0.314593 1.941409 9 35 0 3.127612 -0.841565 0.160093 10 1 0 4.686638 -0.256544 2.514357 11 1 0 4.201575 0.336363 4.861735 12 1 0 1.839357 0.543735 5.620610 13 1 0 0.002869 0.168508 3.997807 14 8 0 -0.916996 -0.889137 1.930781 15 1 0 -0.993970 0.635275 -0.083501 16 1 0 0.747061 1.053363 -0.065079 17 1 0 0.209001 -0.517662 -0.664737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514464 0.000000 3 C 2.629894 1.510573 0.000000 4 C 3.749931 2.462337 1.401969 0.000000 5 C 4.954486 3.765791 2.434177 1.385252 0.000000 6 C 5.297064 4.313534 2.808412 2.398883 1.390729 7 C 4.594553 3.861505 2.429954 2.768353 2.406808 8 C 3.254412 2.603636 1.396616 2.392429 2.775431 9 Br 3.301106 3.368609 2.922320 4.204488 4.696413 10 H 5.292542 4.742045 3.403561 3.849546 3.389732 11 H 6.356292 5.396490 3.891629 3.385372 2.153948 12 H 5.841291 4.604621 3.410713 2.142884 1.082890 13 H 3.920470 2.583484 2.131639 1.082406 2.149672 14 O 2.370673 1.212985 2.348477 2.805508 4.169232 15 H 1.090290 2.116597 3.427097 4.312462 5.594879 16 H 1.089010 2.183951 2.757841 3.878193 4.895122 17 H 1.091866 2.143293 3.205516 4.469463 5.632329 6 7 8 9 10 6 C 0.000000 7 C 1.388674 0.000000 8 C 2.404459 1.389988 0.000000 9 Br 4.143800 2.826942 1.925095 0.000000 10 H 2.149229 1.081474 2.143030 2.883639 0.000000 11 H 1.083275 2.140436 3.383155 4.964510 2.469212 12 H 2.152172 3.390835 3.858297 5.778919 4.289086 13 H 3.386207 3.850450 3.365156 5.050972 4.931428 14 O 4.965938 4.731565 3.585775 4.415479 5.669343 15 H 6.118109 5.555288 4.252162 4.384955 6.309794 16 H 5.060443 4.287756 3.068277 3.050979 4.887700 17 H 5.823884 4.939227 3.557794 3.050172 5.497641 11 12 13 14 15 11 H 0.000000 12 H 2.489773 0.000000 13 H 4.289952 2.479309 0.000000 14 O 6.024294 4.823426 2.497471 0.000000 15 H 7.179025 6.369693 4.227130 2.527269 0.000000 16 H 6.059807 5.812046 4.224196 3.244357 1.790622 17 H 6.871092 6.579530 4.717270 2.853521 1.764720 16 17 16 H 0.000000 17 H 1.765565 0.000000 Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.937010 2.326338 0.798053 2 6 0 -0.254624 1.947797 -0.056532 3 6 0 -0.833164 0.553477 -0.001817 4 6 0 -2.233326 0.483894 0.012972 5 6 0 -2.901042 -0.726995 0.095590 6 6 0 -2.172629 -1.910920 0.138752 7 6 0 -0.785243 -1.874210 0.091540 8 6 0 -0.127445 -0.651328 0.028870 9 35 0 1.790530 -0.728234 -0.117587 10 1 0 -0.212655 -2.791664 0.094258 11 1 0 -2.678532 -2.866964 0.198120 12 1 0 -3.983436 -0.747950 0.120814 13 1 0 -2.782533 1.415035 -0.041363 14 8 0 -0.812505 2.784578 -0.734692 15 1 0 0.784993 3.350350 1.140140 16 1 0 1.082373 1.658591 1.645948 17 1 0 1.844051 2.305859 0.190575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1631898 0.8875351 0.5262778 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 733.3236217726 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.43D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261949/Gau-945276.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000027 0.000201 0.000865 Ang= 0.10 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2958.54123763 A.U. after 10 cycles NFock= 10 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114713 -0.000125253 0.000098662 2 6 -0.000026859 0.000022066 -0.000105048 3 6 -0.000035633 -0.000104264 -0.000002929 4 6 0.000108804 0.000054218 0.000170935 5 6 -0.000077137 -0.000010169 -0.000019658 6 6 0.000034198 -0.000009935 -0.000017077 7 6 0.000020287 0.000010595 -0.000002833 8 6 -0.000048618 0.000055532 0.000020766 9 35 0.000063360 -0.000023207 -0.000003285 10 1 -0.000000765 0.000001250 0.000008086 11 1 0.000006837 0.000010652 -0.000005617 12 1 0.000003447 -0.000008401 0.000002252 13 1 -0.000006825 -0.000012200 -0.000054150 14 8 0.000013293 0.000061828 -0.000051491 15 1 0.000031361 0.000012378 0.000037942 16 1 0.000015606 -0.000011941 -0.000071951 17 1 0.000013357 0.000076850 -0.000004604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170935 RMS 0.000054290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142906 RMS 0.000044737 Search for a local minimum. Step number 16 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 11 10 9 13 14 15 16 DE= -4.74D-06 DEPred=-4.08D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 5.08D-02 DXNew= 2.3784D-01 1.5243D-01 Trust test= 1.16D+00 RLast= 5.08D-02 DXMaxT set to 1.52D-01 ITU= 1 1 1 0 0 -1 -1 1 0 0 -1 -1 1 -1 1 0 Eigenvalues --- 0.00093 0.00620 0.01732 0.01951 0.02170 Eigenvalues --- 0.02185 0.02223 0.02241 0.02263 0.02287 Eigenvalues --- 0.02699 0.03149 0.06598 0.07409 0.14556 Eigenvalues --- 0.15965 0.15986 0.15999 0.16000 0.16112 Eigenvalues --- 0.16345 0.16931 0.21993 0.22365 0.22958 Eigenvalues --- 0.24529 0.24933 0.26856 0.30205 0.31613 Eigenvalues --- 0.34652 0.34951 0.35587 0.35642 0.35783 Eigenvalues --- 0.35859 0.36181 0.38617 0.42053 0.44646 Eigenvalues --- 0.46400 0.47402 0.48268 0.51573 0.94739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 RFO step: Lambda=-1.37909701D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.70539 -0.86428 0.14234 0.01656 Iteration 1 RMS(Cart)= 0.00325871 RMS(Int)= 0.00001175 Iteration 2 RMS(Cart)= 0.00001205 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86192 -0.00007 -0.00053 0.00025 -0.00028 2.86164 R2 2.06035 -0.00003 -0.00013 0.00008 -0.00005 2.06030 R3 2.05793 0.00001 -0.00033 0.00021 -0.00011 2.05782 R4 2.06333 -0.00005 -0.00030 0.00023 -0.00007 2.06326 R5 2.85457 0.00011 -0.00014 0.00035 0.00021 2.85478 R6 2.29221 -0.00006 -0.00031 0.00026 -0.00005 2.29216 R7 2.64934 0.00009 0.00008 0.00012 0.00020 2.64953 R8 2.63922 0.00005 0.00015 -0.00009 0.00006 2.63928 R9 2.61775 -0.00006 -0.00006 -0.00007 -0.00013 2.61762 R10 2.04545 -0.00001 -0.00003 0.00000 -0.00003 2.04542 R11 2.62810 0.00002 0.00002 0.00005 0.00007 2.62817 R12 2.04637 -0.00000 -0.00001 0.00000 -0.00000 2.04636 R13 2.62421 -0.00002 -0.00004 0.00000 -0.00004 2.62418 R14 2.04709 0.00000 0.00000 0.00001 0.00001 2.04710 R15 2.62670 0.00002 0.00002 0.00002 0.00004 2.62674 R16 2.04369 -0.00000 0.00000 -0.00001 -0.00001 2.04368 R17 3.63790 0.00003 -0.00001 0.00012 0.00012 3.63802 A1 1.87769 -0.00005 -0.00060 -0.00001 -0.00061 1.87708 A2 1.97264 0.00007 0.00096 0.00009 0.00104 1.97368 A3 1.91241 0.00007 -0.00022 0.00043 0.00021 1.91262 A4 1.92860 -0.00002 0.00017 -0.00038 -0.00021 1.92839 A5 1.88389 0.00001 -0.00029 0.00014 -0.00015 1.88375 A6 1.88683 -0.00008 -0.00008 -0.00025 -0.00033 1.88650 A7 2.10787 0.00014 0.00079 -0.00019 0.00060 2.10848 A8 2.10010 -0.00013 -0.00086 0.00009 -0.00077 2.09933 A9 2.07244 -0.00002 0.00001 0.00011 0.00012 2.07256 A10 2.01384 -0.00003 0.00012 0.00003 0.00015 2.01399 A11 2.21873 0.00010 -0.00002 0.00010 0.00008 2.21880 A12 2.05060 -0.00007 -0.00010 -0.00012 -0.00022 2.05038 A13 2.12399 0.00005 0.00011 0.00009 0.00019 2.12419 A14 2.05275 -0.00008 -0.00023 -0.00029 -0.00052 2.05223 A15 2.10644 0.00003 0.00012 0.00021 0.00033 2.10677 A16 2.08694 -0.00001 -0.00004 -0.00002 -0.00005 2.08689 A17 2.09451 0.00001 0.00004 0.00002 0.00005 2.09457 A18 2.10172 0.00000 -0.00000 -0.00000 -0.00000 2.10171 A19 2.09407 -0.00001 0.00001 -0.00004 -0.00003 2.09404 A20 2.10413 0.00001 0.00003 0.00004 0.00007 2.10420 A21 2.08492 -0.00000 -0.00004 0.00000 -0.00004 2.08489 A22 2.09162 0.00002 0.00005 0.00000 0.00005 2.09167 A23 2.10186 -0.00002 -0.00009 -0.00000 -0.00009 2.10176 A24 2.08967 -0.00000 0.00004 -0.00000 0.00004 2.08971 A25 2.11860 0.00001 -0.00002 0.00009 0.00007 2.11866 A26 2.13676 0.00010 0.00026 -0.00009 0.00017 2.13692 A27 2.02614 -0.00011 -0.00019 -0.00008 -0.00027 2.02587 D1 -2.48269 0.00004 0.00686 0.00027 0.00712 -2.47557 D2 0.57800 0.00001 0.00600 0.00042 0.00642 0.58442 D3 -0.34874 0.00003 0.00727 -0.00016 0.00710 -0.34164 D4 2.71194 -0.00000 0.00641 -0.00001 0.00640 2.71834 D5 1.75666 0.00002 0.00764 -0.00012 0.00753 1.76419 D6 -1.46584 -0.00001 0.00679 0.00003 0.00683 -1.45901 D7 2.40103 -0.00002 0.00061 0.00036 0.00098 2.40201 D8 -0.74594 0.00000 0.00205 0.00037 0.00241 -0.74352 D9 -0.66092 0.00002 0.00149 0.00022 0.00171 -0.65920 D10 2.47530 0.00004 0.00292 0.00022 0.00315 2.47845 D11 -3.11306 0.00002 0.00108 -0.00002 0.00107 -3.11199 D12 0.02712 0.00002 0.00093 0.00014 0.00107 0.02819 D13 0.03336 -0.00001 -0.00020 -0.00003 -0.00023 0.03314 D14 -3.10964 -0.00000 -0.00035 0.00013 -0.00022 -3.10987 D15 3.13097 -0.00003 -0.00162 0.00008 -0.00154 3.12943 D16 -0.07550 -0.00004 -0.00078 -0.00148 -0.00226 -0.07776 D17 -0.01610 -0.00000 -0.00016 0.00009 -0.00008 -0.01617 D18 3.06062 -0.00001 0.00068 -0.00147 -0.00080 3.05982 D19 -0.02263 0.00001 0.00030 0.00015 0.00045 -0.02219 D20 3.12467 0.00000 0.00003 0.00019 0.00022 3.12490 D21 3.12042 0.00001 0.00045 -0.00001 0.00044 3.12086 D22 -0.01546 0.00000 0.00019 0.00003 0.00022 -0.01524 D23 -0.00620 -0.00001 -0.00004 -0.00033 -0.00037 -0.00657 D24 -3.13594 -0.00001 -0.00015 -0.00027 -0.00042 -3.13636 D25 3.12965 -0.00000 0.00023 -0.00037 -0.00014 3.12951 D26 -0.00009 -0.00000 0.00012 -0.00031 -0.00019 -0.00028 D27 0.02300 0.00000 -0.00032 0.00039 0.00007 0.02307 D28 -3.10899 0.00000 -0.00013 0.00038 0.00025 -3.10874 D29 -3.13031 0.00000 -0.00021 0.00033 0.00012 -3.13019 D30 0.02088 0.00000 -0.00001 0.00032 0.00030 0.02118 D31 -0.01157 0.00000 0.00042 -0.00027 0.00016 -0.01142 D32 -3.09220 0.00001 -0.00038 0.00120 0.00082 -3.09138 D33 3.12048 0.00000 0.00023 -0.00026 -0.00002 3.12046 D34 0.03986 0.00000 -0.00057 0.00121 0.00064 0.04050 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.015075 0.001800 NO RMS Displacement 0.003259 0.001200 NO Predicted change in Energy=-6.742719D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016605 0.258144 0.077981 2 6 0 0.062784 -0.344860 1.466292 3 6 0 1.288472 -0.191625 2.335993 4 6 0 1.036553 0.100811 3.683889 5 6 0 2.064999 0.302398 4.589648 6 6 0 3.384780 0.188297 4.166099 7 6 0 3.664025 -0.133577 2.844440 8 6 0 2.622675 -0.313878 1.941548 9 35 0 3.128736 -0.841042 0.160471 10 1 0 4.686872 -0.253937 2.514481 11 1 0 4.201454 0.337851 4.861925 12 1 0 1.838988 0.542086 5.621208 13 1 0 0.002761 0.166180 3.997839 14 8 0 -0.917775 -0.887390 1.930437 15 1 0 -0.991636 0.641557 -0.080517 16 1 0 0.752114 1.047538 -0.069314 17 1 0 0.201023 -0.520019 -0.665353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514316 0.000000 3 C 2.630314 1.510686 0.000000 4 C 3.750683 2.462638 1.402073 0.000000 5 C 4.955100 3.766053 2.434341 1.385185 0.000000 6 C 5.297376 4.313800 2.808583 2.398823 1.390768 7 C 4.594607 3.861718 2.430049 2.768253 2.406805 8 C 3.254488 2.603818 1.396649 2.392385 2.775470 9 Br 3.301572 3.369188 2.922534 4.204616 4.696445 10 H 5.292462 4.742273 3.403654 3.849441 3.389697 11 H 6.356527 5.396759 3.891805 3.385345 2.154027 12 H 5.842009 4.604878 3.410871 2.142855 1.082888 13 H 3.920961 2.583311 2.131388 1.082388 2.149795 14 O 2.370001 1.212957 2.348636 2.805448 4.169405 15 H 1.090265 2.115996 3.425289 4.310071 5.591823 16 H 1.088950 2.184499 2.758388 3.881203 4.897431 17 H 1.091831 2.143292 3.209122 4.472074 5.636117 6 7 8 9 10 6 C 0.000000 7 C 1.388656 0.000000 8 C 2.404498 1.390012 0.000000 9 Br 4.143688 2.826787 1.925158 0.000000 10 H 2.149153 1.081469 2.143072 2.883373 0.000000 11 H 1.083281 2.140403 3.383179 4.964291 2.469076 12 H 2.152204 3.390829 3.858334 5.778939 4.289038 13 H 3.386275 3.850330 3.364928 5.050902 4.931303 14 O 4.966615 4.732497 3.586617 4.416919 5.670488 15 H 6.114917 5.552601 4.250276 4.385618 6.307248 16 H 5.060430 4.285349 3.065293 3.044318 4.883867 17 H 5.829318 4.945742 3.564102 3.058847 5.504996 11 12 13 14 15 11 H 0.000000 12 H 2.489873 0.000000 13 H 4.290122 2.479589 0.000000 14 O 6.025060 4.823374 2.496307 0.000000 15 H 7.175525 6.366474 4.224665 2.527265 0.000000 16 H 6.059598 5.815395 4.228482 3.245224 1.790422 17 H 6.876787 6.582693 4.717578 2.850402 1.764576 16 17 16 H 0.000000 17 H 1.765276 0.000000 Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.935697 2.327347 0.797380 2 6 0 -0.256058 1.947884 -0.056365 3 6 0 -0.833546 0.552970 -0.002569 4 6 0 -2.233750 0.482049 0.011823 5 6 0 -2.900534 -0.729249 0.094842 6 6 0 -2.171134 -1.912561 0.139380 7 6 0 -0.783781 -1.874702 0.092686 8 6 0 -0.126934 -0.651321 0.029239 9 35 0 1.791094 -0.727339 -0.117806 10 1 0 -0.210500 -2.791714 0.096242 11 1 0 -2.676207 -2.869007 0.199473 12 1 0 -3.982921 -0.751089 0.119523 13 1 0 -2.783334 1.412907 -0.043182 14 8 0 -0.815333 2.785152 -0.732723 15 1 0 0.778662 3.348423 1.145833 16 1 0 1.087638 1.655820 1.641049 17 1 0 1.841280 2.315814 0.187560 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1629324 0.8874992 0.5261516 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 733.2875447608 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.43D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261949/Gau-945276.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000046 -0.000043 -0.000371 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) = -2958.54123845 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005371 -0.000037556 0.000005000 2 6 0.000022966 0.000032865 -0.000009128 3 6 0.000002149 -0.000017291 -0.000032166 4 6 0.000026172 0.000006297 0.000049152 5 6 -0.000034848 -0.000000646 -0.000015405 6 6 0.000015206 -0.000003915 -0.000011518 7 6 0.000008570 0.000005625 0.000004900 8 6 -0.000027729 -0.000002451 0.000018960 9 35 0.000004222 -0.000007206 -0.000006431 10 1 -0.000001300 0.000002541 -0.000001661 11 1 -0.000001094 0.000003405 -0.000001625 12 1 -0.000000275 -0.000004570 0.000000922 13 1 -0.000011508 -0.000001976 -0.000011868 14 8 -0.000013697 -0.000015985 0.000031158 15 1 0.000000047 0.000013102 0.000001095 16 1 0.000010127 0.000017168 -0.000014376 17 1 0.000006362 0.000010591 -0.000007008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049152 RMS 0.000016305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030297 RMS 0.000009821 Search for a local minimum. Step number 17 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 11 10 9 13 14 15 16 17 DE= -8.21D-07 DEPred=-6.74D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.80D-02 DXMaxT set to 1.52D-01 ITU= 0 1 1 1 0 0 -1 -1 1 0 0 -1 -1 1 -1 1 0 Eigenvalues --- 0.00091 0.00567 0.01661 0.01941 0.02161 Eigenvalues --- 0.02179 0.02223 0.02241 0.02257 0.02285 Eigenvalues --- 0.02688 0.03155 0.06561 0.07415 0.14339 Eigenvalues --- 0.15628 0.15989 0.15999 0.16000 0.16090 Eigenvalues --- 0.16178 0.16936 0.21991 0.22472 0.23052 Eigenvalues --- 0.24465 0.24929 0.26988 0.30622 0.31846 Eigenvalues --- 0.34672 0.35060 0.35587 0.35642 0.35777 Eigenvalues --- 0.35858 0.36636 0.38181 0.41966 0.44296 Eigenvalues --- 0.46340 0.47393 0.48064 0.52856 0.96601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 RFO step: Lambda=-5.20317443D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12382 -0.11411 -0.00677 -0.00765 0.00472 Iteration 1 RMS(Cart)= 0.00041181 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86164 0.00001 -0.00009 0.00010 0.00001 2.86165 R2 2.06030 0.00000 -0.00002 0.00003 0.00001 2.06031 R3 2.05782 0.00002 -0.00004 0.00007 0.00003 2.05785 R4 2.06326 -0.00000 -0.00003 0.00002 -0.00001 2.06325 R5 2.85478 -0.00002 0.00004 -0.00011 -0.00007 2.85471 R6 2.29216 0.00003 -0.00003 0.00004 0.00002 2.29217 R7 2.64953 0.00002 0.00004 0.00001 0.00004 2.64957 R8 2.63928 -0.00002 0.00002 -0.00006 -0.00004 2.63924 R9 2.61762 -0.00003 -0.00002 -0.00004 -0.00006 2.61756 R10 2.04542 0.00001 -0.00001 0.00003 0.00002 2.04543 R11 2.62817 0.00002 0.00001 0.00003 0.00004 2.62821 R12 2.04636 -0.00000 -0.00000 0.00000 -0.00000 2.04636 R13 2.62418 -0.00001 -0.00001 -0.00000 -0.00001 2.62417 R14 2.04710 -0.00000 0.00000 -0.00001 -0.00000 2.04710 R15 2.62674 0.00000 0.00001 -0.00000 0.00001 2.62675 R16 2.04368 -0.00000 -0.00000 -0.00000 -0.00000 2.04368 R17 3.63802 0.00001 0.00002 0.00004 0.00006 3.63808 A1 1.87708 -0.00000 -0.00011 0.00006 -0.00004 1.87704 A2 1.97368 0.00001 0.00013 -0.00002 0.00011 1.97379 A3 1.91262 0.00002 0.00006 0.00005 0.00011 1.91273 A4 1.92839 -0.00001 -0.00002 -0.00010 -0.00012 1.92827 A5 1.88375 0.00000 0.00002 0.00001 0.00003 1.88378 A6 1.88650 -0.00001 -0.00007 -0.00001 -0.00009 1.88641 A7 2.10848 0.00000 0.00014 -0.00009 0.00005 2.10853 A8 2.09933 0.00002 -0.00015 0.00019 0.00003 2.09937 A9 2.07256 -0.00003 0.00002 -0.00010 -0.00008 2.07247 A10 2.01399 -0.00001 -0.00000 -0.00004 -0.00005 2.01395 A11 2.21880 0.00001 0.00005 0.00000 0.00005 2.21886 A12 2.05038 0.00000 -0.00005 0.00004 -0.00000 2.05038 A13 2.12419 0.00000 0.00004 -0.00004 0.00000 2.12419 A14 2.05223 -0.00002 -0.00010 -0.00002 -0.00012 2.05211 A15 2.10677 0.00002 0.00005 0.00006 0.00011 2.10688 A16 2.08689 -0.00000 -0.00001 0.00000 -0.00001 2.08688 A17 2.09457 0.00000 0.00001 -0.00000 0.00001 2.09457 A18 2.10171 0.00000 0.00000 -0.00000 0.00000 2.10172 A19 2.09404 0.00000 -0.00001 0.00002 0.00001 2.09405 A20 2.10420 -0.00000 0.00001 -0.00002 -0.00000 2.10420 A21 2.08489 -0.00000 -0.00001 -0.00000 -0.00001 2.08488 A22 2.09167 -0.00000 0.00002 -0.00003 -0.00002 2.09165 A23 2.10176 0.00000 -0.00002 0.00003 0.00001 2.10178 A24 2.08971 0.00000 0.00000 -0.00000 0.00000 2.08971 A25 2.11866 0.00000 0.00001 0.00001 0.00001 2.11868 A26 2.13692 0.00000 0.00007 -0.00005 0.00002 2.13694 A27 2.02587 -0.00000 -0.00008 0.00006 -0.00002 2.02585 D1 -2.47557 0.00001 0.00058 0.00004 0.00062 -2.47495 D2 0.58442 0.00001 0.00055 0.00003 0.00058 0.58500 D3 -0.34164 -0.00000 0.00056 -0.00005 0.00051 -0.34113 D4 2.71834 -0.00000 0.00053 -0.00006 0.00047 2.71881 D5 1.76419 -0.00000 0.00058 -0.00004 0.00055 1.76473 D6 -1.45901 -0.00000 0.00056 -0.00005 0.00051 -1.45850 D7 2.40201 0.00000 0.00026 -0.00004 0.00022 2.40223 D8 -0.74352 0.00000 0.00048 -0.00007 0.00042 -0.74310 D9 -0.65920 0.00000 0.00030 -0.00004 0.00025 -0.65895 D10 2.47845 0.00000 0.00052 -0.00007 0.00045 2.47890 D11 -3.11199 0.00001 0.00016 0.00019 0.00036 -3.11164 D12 0.02819 0.00000 0.00014 0.00012 0.00027 0.02845 D13 0.03314 0.00000 -0.00004 0.00022 0.00018 0.03332 D14 -3.10987 0.00000 -0.00006 0.00015 0.00009 -3.10978 D15 3.12943 -0.00001 -0.00023 -0.00034 -0.00057 3.12886 D16 -0.07776 -0.00001 -0.00030 -0.00013 -0.00043 -0.07819 D17 -0.01617 -0.00001 -0.00000 -0.00036 -0.00037 -0.01654 D18 3.05982 -0.00000 -0.00007 -0.00016 -0.00023 3.05959 D19 -0.02219 0.00000 0.00005 0.00004 0.00009 -0.02209 D20 3.12490 0.00000 0.00004 0.00000 0.00004 3.12494 D21 3.12086 0.00000 0.00007 0.00012 0.00019 3.12105 D22 -0.01524 0.00000 0.00006 0.00007 0.00013 -0.01511 D23 -0.00657 -0.00000 -0.00002 -0.00017 -0.00019 -0.00676 D24 -3.13636 -0.00000 -0.00004 -0.00015 -0.00019 -3.13654 D25 3.12951 -0.00000 -0.00001 -0.00012 -0.00014 3.12937 D26 -0.00028 -0.00000 -0.00003 -0.00011 -0.00013 -0.00041 D27 0.02307 0.00000 -0.00002 0.00002 0.00001 0.02308 D28 -3.10874 0.00000 0.00001 0.00002 0.00004 -3.10870 D29 -3.13019 0.00000 -0.00000 0.00001 0.00000 -3.13019 D30 0.02118 0.00000 0.00003 0.00000 0.00003 0.02122 D31 -0.01142 0.00001 0.00003 0.00025 0.00028 -0.01114 D32 -3.09138 0.00000 0.00009 0.00006 0.00015 -3.09123 D33 3.12046 0.00001 -0.00000 0.00025 0.00025 3.12071 D34 0.04050 0.00000 0.00006 0.00006 0.00012 0.04062 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001507 0.001800 YES RMS Displacement 0.000412 0.001200 YES Predicted change in Energy=-2.596816D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0903 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0889 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0918 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5107 -DE/DX = 0.0 ! ! R6 R(2,14) 1.213 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4021 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3966 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3852 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0824 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3908 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0829 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3887 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0833 -DE/DX = 0.0 ! ! R15 R(7,8) 1.39 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0815 -DE/DX = 0.0 ! ! R17 R(8,9) 1.9252 -DE/DX = 0.0 ! ! A1 A(2,1,15) 107.5486 -DE/DX = 0.0 ! ! A2 A(2,1,16) 113.0836 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.5853 -DE/DX = 0.0 ! ! A4 A(15,1,16) 110.4886 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.9307 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.0882 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.8069 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.2829 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.7488 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.3934 -DE/DX = 0.0 ! ! A11 A(2,3,8) 127.1282 -DE/DX = 0.0 ! ! A12 A(4,3,8) 117.4781 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.707 -DE/DX = 0.0 ! ! A14 A(3,4,13) 117.5842 -DE/DX = 0.0 ! ! A15 A(5,4,13) 120.7088 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.5701 -DE/DX = 0.0 ! ! A17 A(4,5,12) 120.0098 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.4194 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9797 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.5617 -DE/DX = 0.0 ! ! A21 A(7,6,11) 119.4552 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.8436 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.4223 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.7318 -DE/DX = 0.0 ! ! A25 A(3,8,7) 121.3904 -DE/DX = 0.0 ! ! A26 A(3,8,9) 122.4368 -DE/DX = 0.0 ! ! A27 A(7,8,9) 116.0739 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -141.8394 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 33.4848 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -19.5746 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 155.7496 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 101.0805 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -83.5953 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 137.625 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -42.6006 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) -37.7697 -DE/DX = 0.0 ! ! D10 D(14,2,3,8) 142.0047 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -178.3041 -DE/DX = 0.0 ! ! D12 D(2,3,4,13) 1.615 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 1.8987 -DE/DX = 0.0 ! ! D14 D(8,3,4,13) -178.1822 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) 179.3031 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) -4.4554 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) -0.9267 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) 175.3148 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -1.2713 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 179.0433 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 178.8121 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) -0.8732 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.3763 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) -179.7001 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 179.3077 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) -0.016 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 1.322 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) -178.1174 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) -179.3468 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 1.2138 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) -0.6543 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) -177.123 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 178.7891 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) 2.3204 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016605 0.258144 0.077981 2 6 0 0.062784 -0.344860 1.466292 3 6 0 1.288472 -0.191625 2.335993 4 6 0 1.036553 0.100811 3.683889 5 6 0 2.064999 0.302398 4.589648 6 6 0 3.384780 0.188297 4.166099 7 6 0 3.664025 -0.133577 2.844440 8 6 0 2.622675 -0.313878 1.941548 9 35 0 3.128736 -0.841042 0.160471 10 1 0 4.686872 -0.253937 2.514481 11 1 0 4.201454 0.337851 4.861925 12 1 0 1.838988 0.542086 5.621208 13 1 0 0.002761 0.166180 3.997839 14 8 0 -0.917775 -0.887390 1.930437 15 1 0 -0.991636 0.641557 -0.080517 16 1 0 0.752114 1.047538 -0.069314 17 1 0 0.201023 -0.520019 -0.665353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514316 0.000000 3 C 2.630314 1.510686 0.000000 4 C 3.750683 2.462638 1.402073 0.000000 5 C 4.955100 3.766053 2.434341 1.385185 0.000000 6 C 5.297376 4.313800 2.808583 2.398823 1.390768 7 C 4.594607 3.861718 2.430049 2.768253 2.406805 8 C 3.254488 2.603818 1.396649 2.392385 2.775470 9 Br 3.301572 3.369188 2.922534 4.204616 4.696445 10 H 5.292462 4.742273 3.403654 3.849441 3.389697 11 H 6.356527 5.396759 3.891805 3.385345 2.154027 12 H 5.842009 4.604878 3.410871 2.142855 1.082888 13 H 3.920961 2.583311 2.131388 1.082388 2.149795 14 O 2.370001 1.212957 2.348636 2.805448 4.169405 15 H 1.090265 2.115996 3.425289 4.310071 5.591823 16 H 1.088950 2.184499 2.758388 3.881203 4.897431 17 H 1.091831 2.143292 3.209122 4.472074 5.636117 6 7 8 9 10 6 C 0.000000 7 C 1.388656 0.000000 8 C 2.404498 1.390012 0.000000 9 Br 4.143688 2.826787 1.925158 0.000000 10 H 2.149153 1.081469 2.143072 2.883373 0.000000 11 H 1.083281 2.140403 3.383179 4.964291 2.469076 12 H 2.152204 3.390829 3.858334 5.778939 4.289038 13 H 3.386275 3.850330 3.364928 5.050902 4.931303 14 O 4.966615 4.732497 3.586617 4.416919 5.670488 15 H 6.114917 5.552601 4.250276 4.385618 6.307248 16 H 5.060430 4.285349 3.065293 3.044318 4.883867 17 H 5.829318 4.945742 3.564102 3.058847 5.504996 11 12 13 14 15 11 H 0.000000 12 H 2.489873 0.000000 13 H 4.290122 2.479589 0.000000 14 O 6.025060 4.823374 2.496307 0.000000 15 H 7.175525 6.366474 4.224665 2.527265 0.000000 16 H 6.059598 5.815395 4.228482 3.245224 1.790422 17 H 6.876787 6.582693 4.717578 2.850402 1.764576 16 17 16 H 0.000000 17 H 1.765276 0.000000 Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.935697 2.327347 0.797380 2 6 0 -0.256058 1.947884 -0.056365 3 6 0 -0.833546 0.552970 -0.002569 4 6 0 -2.233750 0.482049 0.011823 5 6 0 -2.900534 -0.729249 0.094842 6 6 0 -2.171134 -1.912561 0.139380 7 6 0 -0.783781 -1.874702 0.092686 8 6 0 -0.126934 -0.651321 0.029239 9 35 0 1.791094 -0.727339 -0.117806 10 1 0 -0.210500 -2.791714 0.096242 11 1 0 -2.676207 -2.869007 0.199473 12 1 0 -3.982921 -0.751089 0.119523 13 1 0 -2.783334 1.412907 -0.043182 14 8 0 -0.815333 2.785152 -0.732723 15 1 0 0.778662 3.348423 1.145833 16 1 0 1.087638 1.655820 1.641049 17 1 0 1.841280 2.315814 0.187560 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1629324 0.8874992 0.5261516 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.83069 -62.48494 -56.30481 -56.30091 -56.30075 Alpha occ. eigenvalues -- -19.12361 -10.27725 -10.25291 -10.21073 -10.20176 Alpha occ. eigenvalues -- -10.20108 -10.19904 -10.19535 -10.17818 -8.70330 Alpha occ. eigenvalues -- -6.53441 -6.52191 -6.52149 -2.64478 -2.64116 Alpha occ. eigenvalues -- -2.64091 -2.63093 -2.63090 -1.05958 -0.89715 Alpha occ. eigenvalues -- -0.82341 -0.79023 -0.75262 -0.74356 -0.64890 Alpha occ. eigenvalues -- -0.62649 -0.57155 -0.52073 -0.49710 -0.48100 Alpha occ. eigenvalues -- -0.46168 -0.45644 -0.44153 -0.43527 -0.41446 Alpha occ. eigenvalues -- -0.40250 -0.38403 -0.37214 -0.36655 -0.33151 Alpha occ. eigenvalues -- -0.30423 -0.28467 -0.26633 -0.26441 Alpha virt. eigenvalues -- -0.07113 -0.03962 -0.02936 -0.00456 -0.00159 Alpha virt. eigenvalues -- 0.01198 0.01617 0.03380 0.03622 0.04161 Alpha virt. eigenvalues -- 0.04601 0.05812 0.06053 0.06685 0.06964 Alpha virt. eigenvalues -- 0.08393 0.08998 0.09451 0.09840 0.10315 Alpha virt. eigenvalues -- 0.10471 0.10674 0.11741 0.13084 0.13843 Alpha virt. eigenvalues -- 0.14485 0.15023 0.15281 0.15848 0.16446 Alpha virt. eigenvalues -- 0.16996 0.17583 0.17885 0.18603 0.19350 Alpha virt. eigenvalues -- 0.19783 0.20176 0.20595 0.20887 0.21705 Alpha virt. eigenvalues -- 0.22661 0.22927 0.23856 0.23997 0.24357 Alpha virt. eigenvalues -- 0.25812 0.26438 0.27108 0.27898 0.28299 Alpha virt. eigenvalues -- 0.29320 0.29837 0.30471 0.30934 0.31946 Alpha virt. eigenvalues -- 0.32841 0.34204 0.34486 0.35948 0.37207 Alpha virt. eigenvalues -- 0.37999 0.40450 0.42613 0.43611 0.44065 Alpha virt. eigenvalues -- 0.46022 0.46287 0.48353 0.49247 0.49553 Alpha virt. eigenvalues -- 0.50195 0.50466 0.52201 0.52413 0.54490 Alpha virt. eigenvalues -- 0.54860 0.55914 0.56804 0.57322 0.59189 Alpha virt. eigenvalues -- 0.60225 0.60676 0.61845 0.62422 0.63216 Alpha virt. eigenvalues -- 0.63809 0.64147 0.64987 0.66346 0.67258 Alpha virt. eigenvalues -- 0.68564 0.68789 0.69133 0.70970 0.71956 Alpha virt. eigenvalues -- 0.73017 0.75108 0.76101 0.76630 0.77598 Alpha virt. eigenvalues -- 0.78738 0.79325 0.79967 0.80867 0.81847 Alpha virt. eigenvalues -- 0.82577 0.83154 0.87247 0.87882 0.88409 Alpha virt. eigenvalues -- 0.89944 0.94920 0.96635 0.99994 1.00541 Alpha virt. eigenvalues -- 1.02595 1.06702 1.06929 1.07706 1.08138 Alpha virt. eigenvalues -- 1.10082 1.11508 1.13169 1.15664 1.16765 Alpha virt. eigenvalues -- 1.19539 1.21071 1.22527 1.23435 1.24843 Alpha virt. eigenvalues -- 1.26028 1.29110 1.30318 1.31329 1.31501 Alpha virt. eigenvalues -- 1.33691 1.33796 1.36440 1.37026 1.39684 Alpha virt. eigenvalues -- 1.46228 1.47440 1.47939 1.49282 1.50335 Alpha virt. eigenvalues -- 1.53373 1.55339 1.57990 1.62945 1.65220 Alpha virt. eigenvalues -- 1.67330 1.67645 1.69969 1.73740 1.78135 Alpha virt. eigenvalues -- 1.79212 1.81677 1.82755 1.83055 1.87310 Alpha virt. eigenvalues -- 1.89713 1.91988 1.93549 1.96545 1.97548 Alpha virt. eigenvalues -- 2.02423 2.04980 2.09948 2.13512 2.15279 Alpha virt. eigenvalues -- 2.20257 2.21551 2.22955 2.24391 2.31025 Alpha virt. eigenvalues -- 2.32645 2.34527 2.34814 2.36386 2.38476 Alpha virt. eigenvalues -- 2.46378 2.54045 2.57495 2.59774 2.61918 Alpha virt. eigenvalues -- 2.63438 2.65639 2.66780 2.72795 2.73146 Alpha virt. eigenvalues -- 2.74314 2.76691 2.80734 2.82350 2.84283 Alpha virt. eigenvalues -- 2.84825 2.87486 2.92843 2.95687 3.00994 Alpha virt. eigenvalues -- 3.02294 3.05150 3.08602 3.09972 3.12723 Alpha virt. eigenvalues -- 3.13572 3.16664 3.18104 3.21979 3.24604 Alpha virt. eigenvalues -- 3.26131 3.28036 3.28949 3.30611 3.33835 Alpha virt. eigenvalues -- 3.35921 3.36201 3.37846 3.41969 3.42654 Alpha virt. eigenvalues -- 3.44591 3.46475 3.48224 3.49339 3.52940 Alpha virt. eigenvalues -- 3.54565 3.55546 3.56202 3.58068 3.58760 Alpha virt. eigenvalues -- 3.63138 3.64559 3.65195 3.67099 3.68792 Alpha virt. eigenvalues -- 3.71134 3.74554 3.76128 3.80101 3.82877 Alpha virt. eigenvalues -- 3.84786 3.87531 3.91507 3.93523 3.94234 Alpha virt. eigenvalues -- 3.96270 4.03206 4.08250 4.11477 4.22252 Alpha virt. eigenvalues -- 4.26193 4.36065 4.44951 4.55580 4.62832 Alpha virt. eigenvalues -- 4.76081 4.84158 5.10027 5.25493 5.32481 Alpha virt. eigenvalues -- 6.00162 6.21834 6.24821 6.28036 6.41361 Alpha virt. eigenvalues -- 6.45790 6.83370 6.86202 6.98819 7.05639 Alpha virt. eigenvalues -- 7.22415 7.24266 7.56758 7.70619 7.89686 Alpha virt. eigenvalues -- 23.59000 23.90564 23.98458 24.01190 24.04887 Alpha virt. eigenvalues -- 24.08140 24.09140 24.16424 48.12688 50.01217 Alpha virt. eigenvalues -- 289.77464 289.91356 290.118851020.97143 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.391269 0.169322 -0.033950 0.108420 0.027002 -0.002261 2 C 0.169322 5.816085 -0.099334 -0.634273 0.031739 -0.076211 3 C -0.033950 -0.099334 8.675797 -1.486843 -0.034616 -0.972225 4 C 0.108420 -0.634273 -1.486843 9.851833 -0.609762 0.793327 5 C 0.027002 0.031739 -0.034616 -0.609762 6.214057 0.132870 6 C -0.002261 -0.076211 -0.972225 0.793327 0.132870 5.699710 7 C -0.039629 0.363085 0.394089 -2.254694 0.733349 -0.487180 8 C -0.208164 -0.213424 -1.116615 0.246045 -0.805272 0.642412 9 Br -0.006991 0.014309 0.066554 0.077843 0.008151 0.040279 10 H 0.000182 -0.001553 0.003508 -0.014529 0.039471 -0.065976 11 H -0.000070 0.001169 0.009490 0.014825 -0.062730 0.416330 12 H 0.000238 0.002069 0.033615 -0.058943 0.420702 -0.068680 13 H 0.001229 0.019277 -0.069937 0.394310 -0.041506 0.026836 14 O -0.041946 0.441875 -0.144050 0.016461 0.060171 -0.003067 15 H 0.418227 -0.030152 -0.017018 0.006829 -0.001113 0.000155 16 H 0.410460 -0.087672 0.022977 0.010358 0.000087 0.001842 17 H 0.415158 -0.036200 0.004723 -0.006343 0.000448 -0.000292 7 8 9 10 11 12 1 C -0.039629 -0.208164 -0.006991 0.000182 -0.000070 0.000238 2 C 0.363085 -0.213424 0.014309 -0.001553 0.001169 0.002069 3 C 0.394089 -1.116615 0.066554 0.003508 0.009490 0.033615 4 C -2.254694 0.246045 0.077843 -0.014529 0.014825 -0.058943 5 C 0.733349 -0.805272 0.008151 0.039471 -0.062730 0.420702 6 C -0.487180 0.642412 0.040279 -0.065976 0.416330 -0.068680 7 C 8.477374 -1.455842 0.133034 0.490600 -0.043702 0.022852 8 C -1.455842 9.211857 -0.206727 -0.114514 0.002900 -0.013050 9 Br 0.133034 -0.206727 34.972582 -0.007642 -0.000445 -0.000217 10 H 0.490600 -0.114514 -0.007642 0.555657 -0.005926 -0.000338 11 H -0.043702 0.002900 -0.000445 -0.005926 0.578689 -0.005226 12 H 0.022852 -0.013050 -0.000217 -0.000338 -0.005226 0.578383 13 H 0.003283 0.006902 -0.000603 0.000046 -0.000337 -0.005406 14 O 0.004733 -0.093850 -0.003553 0.000039 0.000005 0.000122 15 H -0.001145 -0.008169 0.002768 -0.000001 0.000000 -0.000001 16 H -0.006490 0.022192 -0.005601 0.000006 -0.000001 0.000001 17 H 0.001322 -0.009904 -0.004009 -0.000002 0.000000 -0.000001 13 14 15 16 17 1 C 0.001229 -0.041946 0.418227 0.410460 0.415158 2 C 0.019277 0.441875 -0.030152 -0.087672 -0.036200 3 C -0.069937 -0.144050 -0.017018 0.022977 0.004723 4 C 0.394310 0.016461 0.006829 0.010358 -0.006343 5 C -0.041506 0.060171 -0.001113 0.000087 0.000448 6 C 0.026836 -0.003067 0.000155 0.001842 -0.000292 7 C 0.003283 0.004733 -0.001145 -0.006490 0.001322 8 C 0.006902 -0.093850 -0.008169 0.022192 -0.009904 9 Br -0.000603 -0.003553 0.002768 -0.005601 -0.004009 10 H 0.000046 0.000039 -0.000001 0.000006 -0.000002 11 H -0.000337 0.000005 0.000000 -0.000001 0.000000 12 H -0.005406 0.000122 -0.000001 0.000001 -0.000001 13 H 0.541452 0.005646 -0.000155 0.000032 0.000017 14 O 0.005646 8.169719 0.002060 0.004968 -0.001833 15 H -0.000155 0.002060 0.521992 -0.024856 -0.020652 16 H 0.000032 0.004968 -0.024856 0.536494 -0.027709 17 H 0.000017 -0.001833 -0.020652 -0.027709 0.518612 Mulliken charges: 1 1 C -0.608498 2 C 0.319890 3 C 0.763836 4 C -0.454864 5 C -0.113049 6 C -0.077867 7 C -0.335039 8 C 0.113221 9 Br -0.079733 10 H 0.120971 11 H 0.095029 12 H 0.093880 13 H 0.118913 14 O -0.417500 15 H 0.151230 16 H 0.142912 17 H 0.166666 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.147690 2 C 0.319890 3 C 0.763836 4 C -0.335950 5 C -0.019169 6 C 0.017162 7 C -0.214067 8 C 0.113221 9 Br -0.079733 14 O -0.417500 Electronic spatial extent (au): = 1995.4173 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5897 Y= -2.1664 Z= 1.6735 Tot= 2.8002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5925 YY= -73.1481 ZZ= -74.5294 XY= 6.3666 XZ= -1.3281 YZ= 4.6632 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1642 YY= -2.3915 ZZ= -3.7727 XY= 6.3666 XZ= -1.3281 YZ= 4.6632 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 37.7682 YYY= -51.1893 ZZZ= -5.1171 XYY= 23.4007 XXY= -9.2629 XXZ= -1.2086 XZZ= 25.3730 YZZ= -3.2799 YYZ= 13.9623 XYZ= -2.6179 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1110.1975 YYYY= -1152.4979 ZZZZ= -145.0596 XXXY= -32.7140 XXXZ= -12.6291 YYYX= 11.3175 YYYZ= 40.9488 ZZZX= -3.0358 ZZZY= 1.2488 XXYY= -374.9110 XXZZ= -249.0734 YYZZ= -223.4543 XXYZ= -0.3345 YYXZ= -13.6235 ZZXY= -16.5388 N-N= 7.332875447608D+02 E-N=-8.514223697630D+03 KE= 2.954141713585D+03 B after Tr= 0.002351 0.835576 0.091472 Rot= 0.998584 -0.053126 -0.002259 -0.001398 Ang= -6.10 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 Br,8,B8,3,A7,4,D6,0 H,7,B9,8,A8,3,D7,0 H,6,B10,5,A9,4,D8,0 H,5,B11,6,A10,7,D9,0 H,4,B12,5,A11,6,D10,0 O,2,B13,1,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.51431631 B2=1.51068571 B3=1.40207288 B4=1.38518483 B5=1.39076799 B6=1.38865553 B7=1.39664929 B8=1.92515798 B9=1.08146907 B10=1.08328079 B11=1.08288838 B12=1.08238791 B13=1.21295707 B14=1.09026458 B15=1.08894998 B16=1.09183057 A1=120.80689703 A2=115.39338936 A3=121.70695407 A4=119.57006889 A5=119.97969748 A6=117.47808964 A7=122.43676844 A8=119.73175138 A9=120.56168248 A10=120.41938704 A11=120.70882241 A12=120.28290323 A13=107.54864224 A14=113.08356 A15=109.5852561 D1=137.62504543 D2=-178.30407723 D3=-1.27129536 D4=-0.37633063 D5=1.89872012 D6=175.31480676 D7=178.78909413 D8=-179.70005109 D9=179.30773983 D10=178.81214423 D11=175.32419998 D12=-141.83944461 D13=-19.57455958 D14=101.08049527 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C8H7Br1O1\ESSELMAN\13-M ay-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C8H7OBr 2'-bromoacetopheno ne\\0,1\C,0.0166050091,0.2581441714,0.0779812876\C,0.0627840622,-0.344 8600222,1.4662922495\C,1.2884722839,-0.1916251881,2.3359926457\C,1.036 552778,0.1008112793,3.6838894679\C,2.0649987679,0.3023980732,4.5896480 569\C,3.3847800972,0.1882968243,4.1660990619\C,3.6640251338,-0.1335765 883,2.8444395405\C,2.6226749554,-0.3138784286,1.9415479484\Br,3.128736 1326,-0.8410422172,0.1604714011\H,4.6868721958,-0.2539367017,2.5144809 499\H,4.2014542292,0.3378511932,4.8619252846\H,1.8389878532,0.54208563 73,5.6212081248\H,0.0027606791,0.1661798605,3.9978391995\O,-0.91777483 63,-0.8873903605,1.9304365595\H,-0.9916360112,0.641556862,-0.080516653 8\H,0.7521139599,1.0475380778,-0.0693140324\H,0.2010231237,-0.52001917 18,-0.6653529275\\Version=ES64L-G16RevC.01\State=1-A\HF=-2958.5412385\ RMSD=6.387e-09\RMSF=1.630e-05\Dipole=0.8123845,0.6824789,0.2966454\Qua drupole=-3.9690374,-2.0743659,6.0434033,-2.9302937,3.4376744,1.6499484 \PG=C01 [X(C8H7Br1O1)]\\@ The archive entry for this job was punched. CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 1 hours 52 minutes 50.2 seconds. Elapsed time: 0 days 1 hours 53 minutes 14.1 seconds. File lengths (MBytes): RWF= 73 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Tue May 13 16:15:07 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/261949/Gau-945276.chk" ---------------------------- C8H7OBr 2'-bromoacetophenone ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0166050091,0.2581441714,0.0779812876 C,0,0.0627840622,-0.3448600222,1.4662922495 C,0,1.2884722839,-0.1916251881,2.3359926457 C,0,1.036552778,0.1008112793,3.6838894679 C,0,2.0649987679,0.3023980732,4.5896480569 C,0,3.3847800972,0.1882968243,4.1660990619 C,0,3.6640251338,-0.1335765883,2.8444395405 C,0,2.6226749554,-0.3138784286,1.9415479484 Br,0,3.1287361326,-0.8410422172,0.1604714011 H,0,4.6868721958,-0.2539367017,2.5144809499 H,0,4.2014542292,0.3378511932,4.8619252846 H,0,1.8389878532,0.5420856373,5.6212081248 H,0,0.0027606791,0.1661798605,3.9978391995 O,0,-0.9177748363,-0.8873903605,1.9304365595 H,0,-0.9916360112,0.641556862,-0.0805166538 H,0,0.7521139599,1.0475380778,-0.0693140324 H,0,0.2010231237,-0.5200191718,-0.6653529275 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0903 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0889 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0918 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5107 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.213 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4021 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.3966 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3852 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0824 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3908 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0829 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3887 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0833 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.39 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0815 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.9252 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 107.5486 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 113.0836 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 109.5853 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 110.4886 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 107.9307 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 108.0882 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.8069 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 120.2829 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 118.7488 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.3934 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 127.1282 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 117.4781 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 121.707 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 117.5842 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 120.7088 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.5701 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 120.0098 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.4194 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.9797 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 120.5617 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 119.4552 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.8436 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 120.4223 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.7318 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 121.3904 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 122.4368 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 116.0739 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -141.8394 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) 33.4848 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -19.5746 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,14) 155.7496 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 101.0805 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,14) -83.5953 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 137.625 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) -42.6006 calculate D2E/DX2 analytically ! ! D9 D(14,2,3,4) -37.7697 calculate D2E/DX2 analytically ! ! D10 D(14,2,3,8) 142.0047 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -178.3041 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,13) 1.615 calculate D2E/DX2 analytically ! ! D13 D(8,3,4,5) 1.8987 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,13) -178.1822 calculate D2E/DX2 analytically ! ! D15 D(2,3,8,7) 179.3031 calculate D2E/DX2 analytically ! ! D16 D(2,3,8,9) -4.4554 calculate D2E/DX2 analytically ! ! D17 D(4,3,8,7) -0.9267 calculate D2E/DX2 analytically ! ! D18 D(4,3,8,9) 175.3148 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -1.2713 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,12) 179.0433 calculate D2E/DX2 analytically ! ! D21 D(13,4,5,6) 178.8121 calculate D2E/DX2 analytically ! ! D22 D(13,4,5,12) -0.8732 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) -0.3763 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,11) -179.7001 calculate D2E/DX2 analytically ! ! D25 D(12,5,6,7) 179.3077 calculate D2E/DX2 analytically ! ! D26 D(12,5,6,11) -0.016 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 1.322 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,10) -178.1174 calculate D2E/DX2 analytically ! ! D29 D(11,6,7,8) -179.3468 calculate D2E/DX2 analytically ! ! D30 D(11,6,7,10) 1.2138 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,3) -0.6543 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,9) -177.123 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,3) 178.7891 calculate D2E/DX2 analytically ! ! D34 D(10,7,8,9) 2.3204 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016605 0.258144 0.077981 2 6 0 0.062784 -0.344860 1.466292 3 6 0 1.288472 -0.191625 2.335993 4 6 0 1.036553 0.100811 3.683889 5 6 0 2.064999 0.302398 4.589648 6 6 0 3.384780 0.188297 4.166099 7 6 0 3.664025 -0.133577 2.844440 8 6 0 2.622675 -0.313878 1.941548 9 35 0 3.128736 -0.841042 0.160471 10 1 0 4.686872 -0.253937 2.514481 11 1 0 4.201454 0.337851 4.861925 12 1 0 1.838988 0.542086 5.621208 13 1 0 0.002761 0.166180 3.997839 14 8 0 -0.917775 -0.887390 1.930437 15 1 0 -0.991636 0.641557 -0.080517 16 1 0 0.752114 1.047538 -0.069314 17 1 0 0.201023 -0.520019 -0.665353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514316 0.000000 3 C 2.630314 1.510686 0.000000 4 C 3.750683 2.462638 1.402073 0.000000 5 C 4.955100 3.766053 2.434341 1.385185 0.000000 6 C 5.297376 4.313800 2.808583 2.398823 1.390768 7 C 4.594607 3.861718 2.430049 2.768253 2.406805 8 C 3.254488 2.603818 1.396649 2.392385 2.775470 9 Br 3.301572 3.369188 2.922534 4.204616 4.696445 10 H 5.292462 4.742273 3.403654 3.849441 3.389697 11 H 6.356527 5.396759 3.891805 3.385345 2.154027 12 H 5.842009 4.604878 3.410871 2.142855 1.082888 13 H 3.920961 2.583311 2.131388 1.082388 2.149795 14 O 2.370001 1.212957 2.348636 2.805448 4.169405 15 H 1.090265 2.115996 3.425289 4.310071 5.591823 16 H 1.088950 2.184499 2.758388 3.881203 4.897431 17 H 1.091831 2.143292 3.209122 4.472074 5.636117 6 7 8 9 10 6 C 0.000000 7 C 1.388656 0.000000 8 C 2.404498 1.390012 0.000000 9 Br 4.143688 2.826787 1.925158 0.000000 10 H 2.149153 1.081469 2.143072 2.883373 0.000000 11 H 1.083281 2.140403 3.383179 4.964291 2.469076 12 H 2.152204 3.390829 3.858334 5.778939 4.289038 13 H 3.386275 3.850330 3.364928 5.050902 4.931303 14 O 4.966615 4.732497 3.586617 4.416919 5.670488 15 H 6.114917 5.552601 4.250276 4.385618 6.307248 16 H 5.060430 4.285349 3.065293 3.044318 4.883867 17 H 5.829318 4.945742 3.564102 3.058847 5.504996 11 12 13 14 15 11 H 0.000000 12 H 2.489873 0.000000 13 H 4.290122 2.479589 0.000000 14 O 6.025060 4.823374 2.496307 0.000000 15 H 7.175525 6.366474 4.224665 2.527265 0.000000 16 H 6.059598 5.815395 4.228482 3.245224 1.790422 17 H 6.876787 6.582693 4.717578 2.850402 1.764576 16 17 16 H 0.000000 17 H 1.765276 0.000000 Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.935697 2.327347 0.797380 2 6 0 -0.256058 1.947884 -0.056365 3 6 0 -0.833546 0.552970 -0.002569 4 6 0 -2.233750 0.482049 0.011823 5 6 0 -2.900534 -0.729249 0.094842 6 6 0 -2.171134 -1.912561 0.139380 7 6 0 -0.783781 -1.874702 0.092686 8 6 0 -0.126934 -0.651321 0.029239 9 35 0 1.791094 -0.727339 -0.117806 10 1 0 -0.210500 -2.791714 0.096242 11 1 0 -2.676207 -2.869007 0.199473 12 1 0 -3.982921 -0.751089 0.119523 13 1 0 -2.783334 1.412907 -0.043182 14 8 0 -0.815333 2.785152 -0.732723 15 1 0 0.778662 3.348423 1.145833 16 1 0 1.087638 1.655820 1.641049 17 1 0 1.841280 2.315814 0.187560 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1629324 0.8874992 0.5261516 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 733.2875447608 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.43D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261949/Gau-945276.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2958.54123845 A.U. after 1 cycles NFock= 1 Conv=0.72D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 338 NBasis= 338 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 338 NOA= 49 NOB= 49 NVA= 289 NVB= 289 **** Warning!!: The largest alpha MO coefficient is 0.19774468D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 2.62D-14 1.85D-09 XBig12= 1.71D+02 5.24D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.62D-14 1.85D-09 XBig12= 4.20D+01 1.01D+00. 51 vectors produced by pass 2 Test12= 2.62D-14 1.85D-09 XBig12= 5.59D-01 8.71D-02. 51 vectors produced by pass 3 Test12= 2.62D-14 1.85D-09 XBig12= 4.98D-03 8.63D-03. 51 vectors produced by pass 4 Test12= 2.62D-14 1.85D-09 XBig12= 1.84D-05 4.84D-04. 47 vectors produced by pass 5 Test12= 2.62D-14 1.85D-09 XBig12= 3.08D-08 1.49D-05. 23 vectors produced by pass 6 Test12= 2.62D-14 1.85D-09 XBig12= 5.03D-11 5.09D-07. 3 vectors produced by pass 7 Test12= 2.62D-14 1.85D-09 XBig12= 1.01D-13 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 328 with 54 vectors. Isotropic polarizability for W= 0.000000 117.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.83069 -62.48494 -56.30481 -56.30091 -56.30075 Alpha occ. eigenvalues -- -19.12361 -10.27725 -10.25291 -10.21073 -10.20176 Alpha occ. eigenvalues -- -10.20108 -10.19904 -10.19535 -10.17818 -8.70330 Alpha occ. eigenvalues -- -6.53441 -6.52191 -6.52149 -2.64478 -2.64116 Alpha occ. eigenvalues -- -2.64091 -2.63093 -2.63090 -1.05958 -0.89715 Alpha occ. eigenvalues -- -0.82341 -0.79023 -0.75262 -0.74356 -0.64890 Alpha occ. eigenvalues -- -0.62649 -0.57155 -0.52073 -0.49710 -0.48100 Alpha occ. eigenvalues -- -0.46168 -0.45644 -0.44153 -0.43527 -0.41446 Alpha occ. eigenvalues -- -0.40250 -0.38403 -0.37214 -0.36655 -0.33151 Alpha occ. eigenvalues -- -0.30423 -0.28467 -0.26633 -0.26441 Alpha virt. eigenvalues -- -0.07113 -0.03962 -0.02936 -0.00456 -0.00159 Alpha virt. eigenvalues -- 0.01198 0.01617 0.03380 0.03622 0.04161 Alpha virt. eigenvalues -- 0.04601 0.05812 0.06053 0.06685 0.06964 Alpha virt. eigenvalues -- 0.08393 0.08998 0.09451 0.09840 0.10315 Alpha virt. eigenvalues -- 0.10471 0.10674 0.11741 0.13084 0.13843 Alpha virt. eigenvalues -- 0.14485 0.15023 0.15281 0.15848 0.16446 Alpha virt. eigenvalues -- 0.16996 0.17583 0.17885 0.18603 0.19350 Alpha virt. eigenvalues -- 0.19783 0.20176 0.20595 0.20887 0.21705 Alpha virt. eigenvalues -- 0.22661 0.22927 0.23856 0.23997 0.24357 Alpha virt. eigenvalues -- 0.25812 0.26438 0.27108 0.27898 0.28299 Alpha virt. eigenvalues -- 0.29320 0.29837 0.30471 0.30934 0.31946 Alpha virt. eigenvalues -- 0.32841 0.34204 0.34486 0.35948 0.37207 Alpha virt. eigenvalues -- 0.37999 0.40450 0.42613 0.43611 0.44065 Alpha virt. eigenvalues -- 0.46022 0.46287 0.48353 0.49247 0.49553 Alpha virt. eigenvalues -- 0.50195 0.50466 0.52201 0.52413 0.54490 Alpha virt. eigenvalues -- 0.54860 0.55914 0.56804 0.57322 0.59189 Alpha virt. eigenvalues -- 0.60225 0.60676 0.61845 0.62422 0.63216 Alpha virt. eigenvalues -- 0.63809 0.64147 0.64987 0.66346 0.67258 Alpha virt. eigenvalues -- 0.68564 0.68789 0.69133 0.70970 0.71956 Alpha virt. eigenvalues -- 0.73017 0.75108 0.76101 0.76630 0.77598 Alpha virt. eigenvalues -- 0.78738 0.79325 0.79967 0.80867 0.81847 Alpha virt. eigenvalues -- 0.82577 0.83154 0.87247 0.87882 0.88409 Alpha virt. eigenvalues -- 0.89944 0.94920 0.96635 0.99994 1.00541 Alpha virt. eigenvalues -- 1.02595 1.06702 1.06929 1.07706 1.08138 Alpha virt. eigenvalues -- 1.10082 1.11508 1.13169 1.15664 1.16765 Alpha virt. eigenvalues -- 1.19539 1.21071 1.22527 1.23435 1.24843 Alpha virt. eigenvalues -- 1.26028 1.29110 1.30318 1.31329 1.31501 Alpha virt. eigenvalues -- 1.33691 1.33796 1.36440 1.37026 1.39684 Alpha virt. eigenvalues -- 1.46228 1.47440 1.47939 1.49282 1.50335 Alpha virt. eigenvalues -- 1.53373 1.55339 1.57990 1.62945 1.65220 Alpha virt. eigenvalues -- 1.67330 1.67645 1.69969 1.73740 1.78135 Alpha virt. eigenvalues -- 1.79212 1.81677 1.82755 1.83055 1.87310 Alpha virt. eigenvalues -- 1.89713 1.91988 1.93549 1.96545 1.97548 Alpha virt. eigenvalues -- 2.02423 2.04980 2.09948 2.13512 2.15279 Alpha virt. eigenvalues -- 2.20257 2.21551 2.22955 2.24391 2.31025 Alpha virt. eigenvalues -- 2.32645 2.34527 2.34814 2.36386 2.38476 Alpha virt. eigenvalues -- 2.46378 2.54045 2.57495 2.59774 2.61918 Alpha virt. eigenvalues -- 2.63438 2.65639 2.66780 2.72795 2.73146 Alpha virt. eigenvalues -- 2.74314 2.76691 2.80734 2.82350 2.84283 Alpha virt. eigenvalues -- 2.84825 2.87486 2.92843 2.95687 3.00994 Alpha virt. eigenvalues -- 3.02294 3.05150 3.08602 3.09972 3.12723 Alpha virt. eigenvalues -- 3.13572 3.16664 3.18104 3.21979 3.24604 Alpha virt. eigenvalues -- 3.26131 3.28036 3.28949 3.30611 3.33835 Alpha virt. eigenvalues -- 3.35921 3.36201 3.37846 3.41969 3.42654 Alpha virt. eigenvalues -- 3.44591 3.46475 3.48224 3.49339 3.52940 Alpha virt. eigenvalues -- 3.54565 3.55546 3.56202 3.58068 3.58760 Alpha virt. eigenvalues -- 3.63138 3.64559 3.65195 3.67099 3.68792 Alpha virt. eigenvalues -- 3.71134 3.74554 3.76128 3.80101 3.82877 Alpha virt. eigenvalues -- 3.84786 3.87531 3.91507 3.93523 3.94234 Alpha virt. eigenvalues -- 3.96270 4.03206 4.08250 4.11477 4.22252 Alpha virt. eigenvalues -- 4.26193 4.36065 4.44951 4.55580 4.62832 Alpha virt. eigenvalues -- 4.76081 4.84158 5.10027 5.25493 5.32481 Alpha virt. eigenvalues -- 6.00162 6.21834 6.24821 6.28036 6.41361 Alpha virt. eigenvalues -- 6.45790 6.83370 6.86202 6.98819 7.05639 Alpha virt. eigenvalues -- 7.22415 7.24266 7.56758 7.70619 7.89686 Alpha virt. eigenvalues -- 23.59000 23.90564 23.98458 24.01190 24.04887 Alpha virt. eigenvalues -- 24.08140 24.09140 24.16424 48.12688 50.01217 Alpha virt. eigenvalues -- 289.77464 289.91356 290.118851020.97143 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.391269 0.169322 -0.033950 0.108420 0.027002 -0.002261 2 C 0.169322 5.816085 -0.099335 -0.634273 0.031738 -0.076211 3 C -0.033950 -0.099335 8.675797 -1.486842 -0.034616 -0.972225 4 C 0.108420 -0.634273 -1.486842 9.851833 -0.609762 0.793327 5 C 0.027002 0.031738 -0.034616 -0.609762 6.214058 0.132870 6 C -0.002261 -0.076211 -0.972225 0.793327 0.132870 5.699710 7 C -0.039629 0.363084 0.394089 -2.254694 0.733349 -0.487180 8 C -0.208164 -0.213424 -1.116616 0.246044 -0.805272 0.642412 9 Br -0.006991 0.014309 0.066554 0.077843 0.008151 0.040279 10 H 0.000182 -0.001553 0.003508 -0.014529 0.039471 -0.065976 11 H -0.000070 0.001169 0.009490 0.014825 -0.062730 0.416330 12 H 0.000238 0.002069 0.033615 -0.058943 0.420702 -0.068680 13 H 0.001229 0.019277 -0.069937 0.394310 -0.041506 0.026836 14 O -0.041946 0.441875 -0.144050 0.016461 0.060171 -0.003067 15 H 0.418227 -0.030152 -0.017018 0.006829 -0.001113 0.000155 16 H 0.410460 -0.087672 0.022977 0.010358 0.000087 0.001842 17 H 0.415158 -0.036200 0.004723 -0.006343 0.000448 -0.000292 7 8 9 10 11 12 1 C -0.039629 -0.208164 -0.006991 0.000182 -0.000070 0.000238 2 C 0.363084 -0.213424 0.014309 -0.001553 0.001169 0.002069 3 C 0.394089 -1.116616 0.066554 0.003508 0.009490 0.033615 4 C -2.254694 0.246044 0.077843 -0.014529 0.014825 -0.058943 5 C 0.733349 -0.805272 0.008151 0.039471 -0.062730 0.420702 6 C -0.487180 0.642412 0.040279 -0.065976 0.416330 -0.068680 7 C 8.477372 -1.455840 0.133033 0.490600 -0.043702 0.022852 8 C -1.455840 9.211856 -0.206727 -0.114514 0.002900 -0.013050 9 Br 0.133033 -0.206727 34.972582 -0.007642 -0.000445 -0.000217 10 H 0.490600 -0.114514 -0.007642 0.555657 -0.005926 -0.000338 11 H -0.043702 0.002900 -0.000445 -0.005926 0.578689 -0.005226 12 H 0.022852 -0.013050 -0.000217 -0.000338 -0.005226 0.578383 13 H 0.003283 0.006902 -0.000603 0.000046 -0.000337 -0.005406 14 O 0.004733 -0.093850 -0.003553 0.000039 0.000005 0.000122 15 H -0.001145 -0.008169 0.002768 -0.000001 0.000000 -0.000001 16 H -0.006490 0.022192 -0.005601 0.000006 -0.000001 0.000001 17 H 0.001322 -0.009904 -0.004009 -0.000002 0.000000 -0.000001 13 14 15 16 17 1 C 0.001229 -0.041946 0.418227 0.410460 0.415158 2 C 0.019277 0.441875 -0.030152 -0.087672 -0.036200 3 C -0.069937 -0.144050 -0.017018 0.022977 0.004723 4 C 0.394310 0.016461 0.006829 0.010358 -0.006343 5 C -0.041506 0.060171 -0.001113 0.000087 0.000448 6 C 0.026836 -0.003067 0.000155 0.001842 -0.000292 7 C 0.003283 0.004733 -0.001145 -0.006490 0.001322 8 C 0.006902 -0.093850 -0.008169 0.022192 -0.009904 9 Br -0.000603 -0.003553 0.002768 -0.005601 -0.004009 10 H 0.000046 0.000039 -0.000001 0.000006 -0.000002 11 H -0.000337 0.000005 0.000000 -0.000001 0.000000 12 H -0.005406 0.000122 -0.000001 0.000001 -0.000001 13 H 0.541451 0.005646 -0.000155 0.000032 0.000017 14 O 0.005646 8.169719 0.002060 0.004968 -0.001833 15 H -0.000155 0.002060 0.521992 -0.024856 -0.020652 16 H 0.000032 0.004968 -0.024856 0.536494 -0.027709 17 H 0.000017 -0.001833 -0.020652 -0.027709 0.518612 Mulliken charges: 1 1 C -0.608498 2 C 0.319890 3 C 0.763836 4 C -0.454864 5 C -0.113049 6 C -0.077867 7 C -0.335038 8 C 0.113222 9 Br -0.079733 10 H 0.120971 11 H 0.095029 12 H 0.093881 13 H 0.118914 14 O -0.417500 15 H 0.151230 16 H 0.142912 17 H 0.166666 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.147690 2 C 0.319890 3 C 0.763836 4 C -0.335951 5 C -0.019169 6 C 0.017162 7 C -0.214067 8 C 0.113222 9 Br -0.079733 14 O -0.417500 APT charges: 1 1 C -0.126979 2 C 0.940371 3 C -0.308959 4 C -0.010819 5 C -0.062334 6 C 0.038169 7 C -0.178646 8 C 0.392913 9 Br -0.231129 10 H 0.060026 11 H 0.035926 12 H 0.039020 13 H 0.064394 14 O -0.725470 15 H 0.019443 16 H 0.017124 17 H 0.036951 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.053462 2 C 0.940371 3 C -0.308959 4 C 0.053575 5 C -0.023314 6 C 0.074095 7 C -0.118620 8 C 0.392913 9 Br -0.231129 14 O -0.725470 Electronic spatial extent (au): = 1995.4173 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5897 Y= -2.1664 Z= 1.6735 Tot= 2.8002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5925 YY= -73.1481 ZZ= -74.5294 XY= 6.3666 XZ= -1.3281 YZ= 4.6632 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1641 YY= -2.3914 ZZ= -3.7727 XY= 6.3666 XZ= -1.3281 YZ= 4.6632 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 37.7683 YYY= -51.1893 ZZZ= -5.1171 XYY= 23.4007 XXY= -9.2629 XXZ= -1.2086 XZZ= 25.3730 YZZ= -3.2799 YYZ= 13.9623 XYZ= -2.6179 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1110.1977 YYYY= -1152.4978 ZZZZ= -145.0596 XXXY= -32.7140 XXXZ= -12.6291 YYYX= 11.3175 YYYZ= 40.9488 ZZZX= -3.0358 ZZZY= 1.2488 XXYY= -374.9110 XXZZ= -249.0734 YYZZ= -223.4543 XXYZ= -0.3345 YYXZ= -13.6235 ZZXY= -16.5388 N-N= 7.332875447608D+02 E-N=-8.514223696380D+03 KE= 2.954141713744D+03 Exact polarizability: 144.551 6.052 133.755 1.517 -2.474 74.151 Approx polarizability: 228.027 -0.162 212.012 1.786 -10.515 120.751 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.0250 -3.6819 -2.5933 -0.0004 0.0058 0.0092 Low frequencies --- 46.4767 108.1454 143.5397 Diagonal vibrational polarizability: 25.2829572 15.1260388 45.7932868 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 46.4764 108.1453 143.5395 Red. masses -- 4.7549 4.3615 1.4613 Frc consts -- 0.0061 0.0301 0.0177 IR Inten -- 5.0968 1.2599 0.4739 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.02 0.30 -0.03 -0.08 0.08 0.09 -0.06 -0.06 2 6 0.05 -0.05 -0.00 -0.02 0.02 0.02 0.04 -0.04 -0.00 3 6 -0.01 -0.02 0.01 0.00 0.01 -0.11 -0.01 -0.02 0.02 4 6 -0.00 -0.00 0.03 0.00 -0.01 -0.27 -0.01 -0.01 -0.01 5 6 -0.01 -0.00 0.06 0.01 -0.01 -0.15 -0.01 -0.01 -0.03 6 6 -0.01 -0.00 0.07 0.02 0.01 0.19 -0.01 -0.02 -0.01 7 6 -0.01 -0.02 0.04 0.02 0.02 0.28 -0.01 -0.02 0.02 8 6 -0.01 -0.02 0.01 0.01 0.01 0.07 -0.01 -0.02 0.03 9 35 -0.02 0.04 -0.05 0.00 -0.01 -0.05 -0.02 0.04 0.01 10 1 -0.01 -0.02 0.04 0.03 0.03 0.48 -0.01 -0.02 0.02 11 1 -0.02 0.00 0.10 0.03 0.02 0.35 -0.02 -0.01 -0.03 12 1 -0.01 0.00 0.08 0.01 -0.02 -0.28 -0.01 -0.01 -0.05 13 1 -0.01 -0.00 0.01 0.01 -0.02 -0.45 -0.01 -0.01 -0.01 14 8 0.26 -0.10 -0.23 -0.03 0.11 0.14 0.04 -0.02 0.02 15 1 -0.37 -0.10 0.42 -0.03 -0.11 0.18 -0.15 -0.24 0.37 16 1 -0.24 -0.13 0.23 -0.06 -0.16 0.02 0.47 -0.33 -0.35 17 1 -0.05 0.21 0.46 -0.02 -0.02 0.11 -0.03 0.48 -0.26 4 5 6 A A A Frequencies -- 164.7356 187.5101 268.1651 Red. masses -- 2.2528 4.8262 6.5072 Frc consts -- 0.0360 0.1000 0.2757 IR Inten -- 0.3916 2.1116 0.9502 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.11 0.04 0.00 0.24 -0.00 -0.05 -0.02 0.01 2 6 -0.05 0.06 -0.02 -0.00 0.03 0.10 0.01 -0.16 0.01 3 6 0.02 0.03 -0.05 0.03 0.02 0.26 0.08 -0.14 -0.02 4 6 0.01 0.03 0.01 0.03 0.01 0.06 0.07 0.09 -0.05 5 6 0.01 0.04 0.06 0.01 0.01 -0.21 -0.11 0.21 -0.01 6 6 0.01 0.04 0.02 -0.00 0.00 -0.14 -0.23 0.14 0.03 7 6 0.01 0.03 -0.05 0.01 0.01 0.15 -0.20 -0.08 0.01 8 6 0.02 0.03 -0.06 0.02 0.01 0.25 0.00 -0.18 -0.02 9 35 0.04 -0.07 0.01 -0.01 -0.04 -0.05 0.11 0.06 -0.01 10 1 -0.00 0.03 -0.06 0.01 0.01 0.18 -0.37 -0.19 0.02 11 1 0.01 0.04 0.04 -0.01 -0.00 -0.33 -0.35 0.20 0.07 12 1 0.01 0.04 0.12 0.00 0.00 -0.48 -0.11 0.35 -0.01 13 1 0.02 0.03 0.03 0.03 0.01 0.02 0.25 0.18 -0.09 14 8 -0.09 0.05 -0.01 -0.03 -0.12 -0.05 -0.17 -0.23 0.07 15 1 -0.42 -0.07 0.43 -0.10 0.25 -0.08 -0.14 0.00 -0.08 16 1 0.16 -0.14 -0.21 0.15 0.33 0.04 -0.06 0.06 0.07 17 1 -0.16 0.64 -0.04 -0.04 0.31 -0.07 -0.01 -0.01 0.07 7 8 9 A A A Frequencies -- 292.3119 373.0253 412.0821 Red. masses -- 5.3141 5.0122 4.5113 Frc consts -- 0.2675 0.4109 0.4514 IR Inten -- 2.9343 4.8422 1.1751 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.28 -0.04 0.08 0.20 -0.01 -0.04 0.05 -0.02 2 6 -0.14 0.01 -0.03 -0.00 0.05 0.12 0.05 0.06 -0.15 3 6 -0.16 0.07 0.09 -0.13 -0.00 0.05 0.05 -0.05 -0.16 4 6 -0.17 0.03 0.12 -0.17 -0.11 -0.10 0.05 -0.05 0.21 5 6 -0.13 -0.00 -0.03 -0.17 -0.12 0.00 -0.02 -0.04 -0.01 6 6 -0.03 0.06 -0.09 -0.14 -0.10 0.12 -0.12 -0.10 -0.16 7 6 -0.02 0.13 0.07 -0.13 -0.03 -0.08 -0.09 -0.12 0.21 8 6 -0.03 0.13 0.12 -0.10 -0.02 -0.07 -0.03 -0.12 -0.01 9 35 0.12 -0.02 -0.01 0.08 -0.00 -0.01 0.02 0.01 -0.00 10 1 -0.01 0.14 0.08 -0.12 -0.03 -0.14 -0.10 -0.13 0.45 11 1 0.04 0.01 -0.23 -0.08 -0.12 0.28 -0.17 -0.09 -0.35 12 1 -0.13 -0.08 -0.12 -0.17 -0.13 0.01 -0.02 0.05 -0.02 13 1 -0.19 0.02 0.16 -0.21 -0.13 -0.20 0.05 -0.04 0.49 14 8 -0.00 0.04 -0.10 0.18 0.08 0.02 0.05 0.22 0.03 15 1 0.15 -0.31 0.14 0.04 0.26 -0.19 -0.13 0.04 -0.02 16 1 -0.14 -0.45 -0.16 0.30 0.38 0.08 -0.15 0.04 -0.01 17 1 -0.09 -0.34 -0.09 -0.03 0.19 -0.18 0.05 0.09 0.12 10 11 12 A A A Frequencies -- 474.8561 536.1541 591.2435 Red. masses -- 3.8677 3.7889 3.7752 Frc consts -- 0.5138 0.6417 0.7775 IR Inten -- 6.3612 3.1986 11.8200 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.02 -0.01 -0.06 0.01 0.23 0.03 0.13 2 6 -0.01 0.06 -0.06 -0.07 0.19 0.02 0.18 0.09 -0.12 3 6 0.05 -0.01 0.04 0.10 0.03 0.19 0.02 0.10 -0.03 4 6 0.06 -0.03 -0.17 0.14 -0.04 0.07 -0.02 -0.07 -0.02 5 6 0.02 0.01 0.19 0.06 -0.01 -0.15 -0.05 -0.08 0.03 6 6 -0.05 -0.04 -0.07 -0.07 -0.07 0.17 -0.07 -0.10 -0.02 7 6 -0.04 -0.07 -0.10 -0.07 -0.09 -0.09 -0.08 0.09 0.01 8 6 0.01 -0.05 0.35 -0.01 -0.08 -0.08 -0.05 0.09 0.00 9 35 0.00 0.01 -0.01 -0.00 0.01 0.00 0.01 -0.00 -0.00 10 1 -0.07 -0.09 -0.47 -0.08 -0.10 -0.17 0.00 0.14 0.03 11 1 -0.10 -0.04 -0.31 -0.14 -0.02 0.36 0.02 -0.15 -0.04 12 1 0.02 0.07 0.31 0.05 0.12 -0.39 -0.06 -0.02 0.07 13 1 0.07 -0.05 -0.51 0.13 -0.05 -0.00 -0.10 -0.12 -0.02 14 8 0.00 0.12 -0.01 -0.06 0.10 -0.12 -0.18 -0.09 -0.04 15 1 0.00 -0.04 0.05 0.33 -0.10 0.27 0.16 -0.05 0.35 16 1 -0.12 -0.09 -0.06 -0.12 -0.31 -0.17 -0.17 -0.15 0.06 17 1 -0.00 -0.04 0.03 -0.06 -0.20 -0.07 0.47 0.07 0.50 13 14 15 A A A Frequencies -- 616.3734 665.1231 741.7156 Red. masses -- 2.8051 6.2129 3.1642 Frc consts -- 0.6279 1.6194 1.0256 IR Inten -- 11.4224 7.2345 9.0594 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.07 -0.10 -0.04 -0.06 -0.03 -0.01 -0.04 2 6 -0.13 0.11 0.21 -0.02 -0.07 0.01 0.03 -0.00 -0.04 3 6 0.04 0.01 -0.11 0.18 -0.04 -0.02 0.01 -0.01 0.26 4 6 0.06 -0.03 -0.08 0.21 -0.30 0.04 0.01 -0.02 -0.08 5 6 0.02 0.01 0.10 -0.20 -0.09 -0.01 -0.01 0.01 0.16 6 6 -0.04 -0.03 -0.12 -0.12 0.02 0.03 0.00 0.01 -0.09 7 6 -0.03 0.00 0.10 -0.10 0.35 -0.03 0.01 0.01 0.13 8 6 0.00 -0.00 -0.06 0.25 0.13 0.01 0.01 -0.01 -0.25 9 35 -0.00 0.00 -0.00 -0.03 0.00 0.00 -0.00 0.00 0.00 10 1 -0.01 0.01 0.30 -0.17 0.31 -0.08 -0.00 -0.00 0.23 11 1 -0.05 -0.03 -0.17 0.21 -0.15 0.01 0.01 -0.01 -0.41 12 1 0.03 0.09 0.34 -0.20 0.18 -0.09 -0.02 -0.01 -0.19 13 1 0.04 -0.03 0.04 0.32 -0.24 0.04 0.05 -0.03 -0.69 14 8 -0.01 -0.06 -0.09 0.07 0.00 0.04 0.01 0.03 0.02 15 1 0.48 0.05 0.14 -0.16 -0.01 -0.17 -0.13 -0.04 -0.01 16 1 0.31 -0.07 -0.05 0.02 0.06 -0.01 -0.17 -0.04 -0.04 17 1 -0.24 -0.21 -0.37 -0.15 -0.00 -0.13 0.07 0.04 0.12 16 17 18 A A A Frequencies -- 750.5443 772.4534 886.0030 Red. masses -- 5.2354 1.3289 1.3793 Frc consts -- 1.7376 0.4672 0.6379 IR Inten -- 8.6759 48.0918 0.1319 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.07 -0.10 -0.00 -0.00 -0.02 0.01 0.00 0.02 2 6 0.04 -0.10 0.03 0.01 0.01 -0.02 -0.01 -0.01 -0.00 3 6 0.02 0.20 0.03 0.00 -0.01 0.10 -0.00 -0.00 -0.06 4 6 0.12 0.07 -0.04 -0.00 -0.02 -0.06 0.00 0.01 0.09 5 6 0.28 -0.02 -0.01 -0.03 0.00 -0.04 0.01 0.00 0.06 6 6 -0.11 -0.25 -0.02 0.01 0.02 -0.09 -0.00 -0.01 -0.04 7 6 -0.15 0.08 -0.00 0.01 -0.01 -0.04 -0.01 0.00 -0.12 8 6 -0.22 0.15 -0.01 0.03 -0.02 0.01 -0.01 0.01 0.05 9 35 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 10 1 0.15 0.27 0.13 0.00 -0.01 0.48 0.04 0.03 0.64 11 1 -0.22 -0.18 0.15 0.03 0.05 0.57 0.01 0.00 0.27 12 1 0.28 0.24 0.17 -0.02 0.02 0.59 -0.00 -0.02 -0.44 13 1 -0.10 -0.05 0.10 0.02 0.01 0.22 0.02 -0.01 -0.53 14 8 0.05 -0.07 0.08 -0.00 0.02 0.00 -0.00 -0.00 -0.00 15 1 -0.33 -0.04 -0.26 -0.05 -0.02 0.01 0.03 0.02 -0.01 16 1 -0.05 0.07 -0.01 -0.09 -0.02 -0.02 0.08 0.02 0.02 17 1 -0.16 0.03 -0.11 0.06 0.02 0.07 -0.04 -0.01 -0.05 19 20 21 A A A Frequencies -- 970.4113 981.0432 999.2513 Red. masses -- 1.4393 2.2246 1.3324 Frc consts -- 0.7986 1.2615 0.7838 IR Inten -- 2.7529 18.7158 0.6192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.04 -0.14 0.08 -0.08 -0.01 0.01 0.01 2 6 0.04 0.02 0.02 0.17 0.07 0.04 0.01 -0.00 -0.01 3 6 0.02 0.02 0.02 0.06 0.04 -0.04 -0.00 -0.01 -0.00 4 6 -0.01 -0.01 -0.10 -0.03 0.02 0.05 0.00 0.01 0.07 5 6 -0.02 0.00 0.05 -0.10 -0.02 -0.01 -0.01 -0.01 -0.11 6 6 0.01 0.02 0.08 0.02 -0.00 -0.04 0.00 -0.00 0.10 7 6 0.00 -0.02 -0.09 0.03 -0.03 0.04 -0.00 0.00 -0.05 8 6 -0.00 -0.00 0.02 -0.04 0.01 0.00 -0.00 0.00 -0.00 9 35 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 0.01 -0.01 0.52 0.05 -0.03 -0.22 0.02 0.02 0.29 11 1 0.01 -0.02 -0.47 0.11 -0.03 0.23 -0.00 -0.04 -0.57 12 1 -0.03 -0.03 -0.28 -0.10 -0.10 0.06 0.01 0.02 0.62 13 1 -0.05 0.00 0.57 0.01 0.03 -0.25 0.04 0.01 -0.41 14 8 0.01 -0.02 0.01 0.04 -0.08 0.06 0.00 -0.00 0.00 15 1 0.03 -0.01 0.07 0.32 0.03 0.26 0.04 0.01 0.01 16 1 -0.17 -0.10 -0.12 -0.34 -0.35 -0.39 0.02 -0.01 -0.01 17 1 0.01 -0.05 0.02 -0.19 -0.27 -0.15 -0.03 -0.02 -0.03 22 23 24 A A A Frequencies -- 1036.3490 1040.0139 1057.4937 Red. masses -- 3.2268 2.6341 2.7211 Frc consts -- 2.0419 1.6787 1.7929 IR Inten -- 30.2321 13.7458 3.0545 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.13 0.06 0.03 -0.14 -0.01 0.10 0.01 2 6 0.07 -0.05 -0.14 -0.09 0.03 0.14 -0.00 -0.04 -0.05 3 6 0.03 -0.05 0.07 -0.02 -0.04 -0.05 -0.08 -0.11 0.01 4 6 -0.12 0.19 -0.04 -0.07 0.12 0.02 -0.03 -0.06 0.00 5 6 0.00 -0.00 0.01 0.05 0.00 -0.01 0.23 -0.05 -0.00 6 6 -0.07 -0.18 0.01 -0.07 -0.12 0.00 0.03 0.13 -0.01 7 6 -0.02 0.05 -0.01 -0.02 0.03 0.00 -0.15 0.13 0.00 8 6 0.22 -0.01 -0.02 0.21 -0.01 -0.00 -0.00 -0.05 0.00 9 35 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 10 1 0.01 0.06 0.02 -0.06 -0.00 -0.01 -0.45 -0.04 0.01 11 1 0.01 -0.24 0.01 -0.09 -0.11 0.03 -0.05 0.19 0.01 12 1 -0.01 -0.06 -0.05 0.05 -0.00 0.02 0.25 -0.29 0.01 13 1 -0.08 0.23 0.15 -0.08 0.11 -0.13 -0.27 -0.22 0.01 14 8 -0.03 0.03 0.01 0.04 -0.02 -0.00 0.02 0.00 0.02 15 1 0.38 0.13 -0.01 -0.21 -0.12 0.19 0.34 0.06 0.28 16 1 0.42 -0.01 0.01 -0.56 -0.10 -0.12 -0.11 -0.19 -0.20 17 1 -0.38 -0.20 -0.38 0.41 0.12 0.42 -0.03 -0.19 -0.02 25 26 27 A A A Frequencies -- 1105.4855 1143.9229 1189.0321 Red. masses -- 1.9696 1.6713 1.1259 Frc consts -- 1.4182 1.2886 0.9378 IR Inten -- 14.1477 2.3399 0.7112 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.10 -0.00 0.01 -0.04 -0.01 0.00 0.00 -0.00 2 6 0.09 0.09 0.05 0.00 0.04 0.04 -0.00 -0.00 -0.00 3 6 0.08 0.14 -0.02 0.05 -0.05 0.00 -0.00 0.00 -0.00 4 6 -0.07 -0.00 0.01 0.02 0.11 -0.01 -0.03 -0.02 0.01 5 6 0.02 -0.06 -0.00 -0.02 -0.05 0.01 0.00 0.06 -0.01 6 6 0.00 0.07 -0.01 0.07 -0.01 -0.00 0.06 -0.03 -0.00 7 6 -0.06 -0.05 0.01 -0.09 0.08 0.00 -0.03 -0.02 0.00 8 6 0.11 -0.01 -0.00 -0.10 -0.08 0.01 -0.00 -0.00 0.00 9 35 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 1 -0.43 -0.29 0.03 -0.20 0.02 0.01 -0.30 -0.19 0.01 11 1 -0.12 0.14 -0.00 0.57 -0.27 -0.00 0.55 -0.29 0.00 12 1 0.03 -0.36 0.05 -0.02 -0.47 0.01 -0.01 0.61 -0.02 13 1 -0.40 -0.20 -0.08 0.37 0.32 0.02 -0.28 -0.17 -0.01 14 8 -0.02 -0.02 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 15 1 -0.28 -0.03 -0.30 -0.13 -0.03 -0.09 0.00 -0.00 0.00 16 1 0.12 0.14 0.15 0.00 0.06 0.07 -0.00 -0.00 -0.00 17 1 -0.09 0.14 -0.09 0.02 0.08 0.02 0.00 -0.00 0.00 28 29 30 A A A Frequencies -- 1251.8566 1295.4288 1311.4614 Red. masses -- 2.6313 1.7993 6.5736 Frc consts -- 2.4296 1.7790 6.6614 IR Inten -- 97.7914 55.6065 11.1574 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 0.00 0.02 0.02 -0.01 0.00 -0.03 -0.00 2 6 -0.16 -0.18 -0.07 -0.09 -0.08 -0.01 0.02 0.06 0.03 3 6 0.06 0.19 0.00 0.20 0.02 0.01 0.21 -0.26 0.01 4 6 0.05 0.01 -0.00 -0.04 0.04 0.00 -0.24 -0.16 0.01 5 6 -0.05 -0.03 0.00 -0.04 0.04 -0.00 0.03 0.24 -0.01 6 6 0.03 -0.01 0.00 0.01 0.02 -0.00 0.22 -0.12 0.00 7 6 -0.02 -0.12 0.00 -0.04 0.01 0.00 -0.22 -0.13 0.01 8 6 0.02 0.12 -0.01 -0.04 -0.07 0.00 -0.03 0.35 -0.01 9 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 1 -0.51 -0.43 0.03 0.49 0.34 -0.03 0.03 0.03 -0.03 11 1 0.05 -0.03 -0.00 0.10 -0.02 -0.00 -0.41 0.21 0.01 12 1 -0.05 -0.34 0.02 -0.04 -0.22 0.02 0.04 -0.19 0.01 13 1 0.26 0.14 -0.00 -0.62 -0.31 -0.02 0.41 0.22 0.03 14 8 0.03 0.00 0.02 0.01 0.02 -0.00 -0.01 0.02 -0.02 15 1 0.21 0.01 0.29 0.06 -0.02 0.13 -0.07 -0.01 -0.08 16 1 0.02 -0.04 -0.08 0.02 0.03 0.01 -0.04 0.03 0.04 17 1 0.11 -0.15 0.13 0.08 -0.04 0.09 -0.01 0.08 -0.03 31 32 33 A A A Frequencies -- 1388.7827 1461.8070 1467.3759 Red. masses -- 1.2324 1.6418 1.1503 Frc consts -- 1.4004 2.0670 1.4592 IR Inten -- 31.4649 22.8973 21.0615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.05 -0.06 -0.01 0.02 -0.02 0.03 -0.04 -0.00 2 6 0.01 0.02 0.01 -0.00 -0.01 0.02 -0.02 -0.02 -0.02 3 6 -0.01 -0.01 -0.00 0.10 -0.01 0.00 0.04 -0.00 0.00 4 6 -0.00 -0.00 0.00 -0.07 0.04 -0.00 -0.01 0.02 -0.00 5 6 0.00 -0.00 0.00 -0.03 -0.11 0.01 -0.02 -0.05 0.00 6 6 0.00 0.00 -0.00 0.08 -0.03 -0.00 0.03 -0.01 -0.00 7 6 0.00 0.00 0.00 0.04 0.09 -0.01 0.02 0.04 -0.00 8 6 -0.00 -0.00 0.00 -0.06 -0.05 0.00 -0.03 -0.02 0.00 9 35 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 10 1 -0.01 -0.00 -0.00 -0.28 -0.09 0.02 -0.13 -0.05 0.01 11 1 -0.01 0.01 -0.00 -0.43 0.25 0.00 -0.17 0.09 0.00 12 1 0.00 0.02 -0.00 -0.05 0.47 -0.02 -0.02 0.16 -0.01 13 1 0.02 0.01 -0.00 0.05 0.13 -0.01 -0.01 0.03 -0.00 14 8 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.01 -0.00 0.01 15 1 0.58 0.03 0.06 -0.26 -0.09 0.18 0.37 -0.00 0.10 16 1 0.43 0.22 0.06 0.28 0.08 -0.02 -0.51 0.18 0.26 17 1 0.28 0.30 0.49 0.08 -0.39 0.12 -0.18 0.52 -0.30 34 35 36 A A A Frequencies -- 1479.3846 1493.8134 1597.1594 Red. masses -- 1.1116 2.3310 5.2048 Frc consts -- 1.4334 3.0647 7.8226 IR Inten -- 10.2537 15.1355 8.5546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.06 0.00 0.00 0.00 -0.00 0.00 0.00 2 6 0.03 0.02 -0.01 -0.00 -0.03 -0.00 0.01 0.02 -0.02 3 6 -0.03 -0.01 0.00 -0.02 0.17 -0.01 -0.21 0.11 -0.01 4 6 0.01 -0.01 0.00 -0.13 -0.08 0.01 0.20 -0.00 -0.00 5 6 0.01 0.02 -0.00 0.05 -0.07 0.00 -0.16 0.19 -0.01 6 6 -0.02 0.01 0.00 0.06 0.07 -0.01 0.34 -0.21 0.00 7 6 -0.01 -0.02 0.00 -0.16 -0.06 0.01 -0.16 0.08 0.00 8 6 0.02 0.01 -0.00 0.09 -0.11 -0.00 0.07 -0.16 0.00 9 35 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 10 1 0.06 0.02 -0.00 0.46 0.34 -0.03 -0.06 0.16 -0.01 11 1 0.10 -0.06 0.00 0.12 0.06 -0.01 -0.56 0.26 0.00 12 1 0.02 -0.10 0.00 0.06 0.39 -0.02 -0.18 -0.24 0.01 13 1 0.01 -0.02 0.00 0.52 0.31 -0.01 -0.23 -0.26 0.01 14 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 0.02 15 1 -0.11 -0.26 0.62 0.05 0.01 0.02 -0.00 -0.00 0.02 16 1 0.03 0.52 0.36 -0.05 0.00 0.01 0.03 0.02 0.01 17 1 -0.08 -0.26 -0.15 -0.03 0.03 -0.04 -0.01 -0.03 -0.01 37 38 39 A A A Frequencies -- 1623.1118 1742.2441 3046.8016 Red. masses -- 5.5937 11.3981 1.0346 Frc consts -- 8.6825 20.3845 5.6585 IR Inten -- 29.6593 207.4736 0.9499 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.03 -0.03 0.03 -0.04 -0.02 -0.02 2 6 0.01 -0.05 0.02 -0.38 0.51 -0.42 0.00 0.00 0.00 3 6 0.07 0.16 -0.01 0.06 0.01 0.02 -0.00 0.00 -0.00 4 6 -0.21 -0.24 0.02 -0.06 -0.01 -0.00 -0.00 -0.00 0.00 5 6 0.09 0.32 -0.02 0.02 0.01 -0.00 -0.00 0.00 0.00 6 6 -0.11 -0.12 0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 7 6 0.23 0.19 -0.01 0.03 0.02 -0.00 0.00 -0.00 0.00 8 6 -0.07 -0.23 0.01 -0.01 -0.04 0.00 -0.00 0.00 0.00 9 35 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.35 -0.17 0.02 -0.02 -0.01 0.00 -0.00 0.00 -0.00 11 1 -0.00 -0.20 0.01 0.01 -0.02 0.00 0.00 0.00 -0.00 12 1 0.12 -0.44 0.02 0.02 0.04 -0.00 0.00 -0.00 0.00 13 1 0.40 0.10 -0.01 0.09 0.10 0.02 0.00 -0.00 -0.00 14 8 -0.01 0.02 -0.01 0.23 -0.35 0.28 0.00 -0.00 0.00 15 1 0.04 0.00 0.01 -0.18 0.01 -0.12 -0.09 0.53 0.18 16 1 -0.04 -0.01 -0.00 0.25 0.05 0.04 0.06 -0.32 0.39 17 1 -0.01 0.02 -0.01 0.04 -0.07 0.06 0.53 -0.01 -0.37 40 41 42 A A A Frequencies -- 3110.8329 3133.9334 3171.9727 Red. masses -- 1.0991 1.1045 1.0867 Frc consts -- 6.2666 6.3914 6.4420 IR Inten -- 5.5346 9.9918 2.0323 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.07 -0.01 0.08 -0.04 -0.00 0.00 0.00 2 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 5 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.05 0.00 -0.00 6 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.06 0.00 7 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 35 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 10 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.11 -0.17 0.00 11 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.34 0.65 -0.04 12 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.61 -0.01 0.01 13 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.11 -0.18 0.01 14 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 15 1 0.08 -0.55 -0.17 0.09 -0.54 -0.19 0.00 -0.00 -0.00 16 1 -0.06 0.21 -0.24 0.11 -0.49 0.62 0.00 -0.00 0.00 17 1 0.62 -0.00 -0.41 -0.10 0.02 0.06 0.00 0.00 -0.00 43 44 45 A A A Frequencies -- 3185.1170 3196.7857 3201.8486 Red. masses -- 1.0907 1.0931 1.0952 Frc consts -- 6.5194 6.5817 6.6150 IR Inten -- 5.9081 3.3613 4.1918 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 0.02 -0.03 0.00 0.04 -0.06 0.00 -0.01 0.02 -0.00 5 6 -0.05 0.00 0.00 0.04 0.00 -0.00 -0.02 0.00 0.00 6 6 -0.02 -0.05 0.00 -0.00 0.00 -0.00 -0.02 -0.03 0.00 7 6 -0.01 0.02 -0.00 0.02 -0.03 0.00 0.04 -0.06 0.00 8 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 35 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 1 0.15 -0.24 0.00 -0.21 0.33 -0.00 -0.45 0.72 -0.00 11 1 0.26 0.50 -0.03 -0.00 -0.01 0.00 0.17 0.32 -0.02 12 1 0.61 0.01 -0.01 -0.43 -0.01 0.01 0.25 0.00 -0.01 13 1 -0.24 0.40 -0.02 -0.41 0.70 -0.04 0.14 -0.23 0.01 14 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 35 and mass 78.91834 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 197.96803 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1551.888273 2033.513007 3430.078253 X 0.979727 0.200198 0.007435 Y -0.200286 0.979637 0.014040 Z -0.004472 -0.015245 0.999874 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05581 0.04259 0.02525 Rotational constants (GHZ): 1.16293 0.88750 0.52615 Zero-point vibrational energy 333238.8 (Joules/Mol) 79.64599 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.87 155.60 206.52 237.02 269.79 (Kelvin) 385.83 420.57 536.70 592.89 683.21 771.41 850.67 886.82 956.96 1067.16 1079.87 1111.39 1274.76 1396.21 1411.50 1437.70 1491.08 1496.35 1521.50 1590.55 1645.85 1710.75 1801.14 1863.83 1886.90 1998.15 2103.21 2111.23 2128.50 2149.26 2297.96 2335.30 2506.70 4383.67 4475.79 4509.03 4563.76 4582.67 4599.46 4606.75 Zero-point correction= 0.126924 (Hartree/Particle) Thermal correction to Energy= 0.136264 Thermal correction to Enthalpy= 0.137208 Thermal correction to Gibbs Free Energy= 0.090821 Sum of electronic and zero-point Energies= -2958.414314 Sum of electronic and thermal Energies= -2958.404974 Sum of electronic and thermal Enthalpies= -2958.404030 Sum of electronic and thermal Free Energies= -2958.450417 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.507 34.000 97.630 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.754 Rotational 0.889 2.981 30.760 Vibrational 83.730 28.038 25.116 Vibration 1 0.595 1.979 4.962 Vibration 2 0.606 1.943 3.302 Vibration 3 0.616 1.910 2.756 Vibration 4 0.623 1.886 2.495 Vibration 5 0.632 1.857 2.252 Vibration 6 0.673 1.732 1.608 Vibration 7 0.688 1.688 1.461 Vibration 8 0.744 1.528 1.067 Vibration 9 0.776 1.444 0.919 Vibration 10 0.832 1.306 0.724 Vibration 11 0.891 1.170 0.574 Vibration 12 0.949 1.050 0.465 Vibration 13 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.167972D-41 -41.774764 -96.189949 Total V=0 0.403787D+17 16.606153 38.237080 Vib (Bot) 0.130268D-55 -55.885162 -128.680340 Vib (Bot) 1 0.444938D+01 0.648299 1.492765 Vib (Bot) 2 0.189460D+01 0.277516 0.639005 Vib (Bot) 3 0.141521D+01 0.150822 0.347281 Vib (Bot) 4 0.122540D+01 0.088278 0.203267 Vib (Bot) 5 0.106832D+01 0.028700 0.066085 Vib (Bot) 6 0.721352D+00 -0.141853 -0.326628 Vib (Bot) 7 0.653382D+00 -0.184833 -0.425594 Vib (Bot) 8 0.487050D+00 -0.312427 -0.719389 Vib (Bot) 9 0.428667D+00 -0.367880 -0.847075 Vib (Bot) 10 0.353754D+00 -0.451298 -1.039153 Vib (Bot) 11 0.296576D+00 -0.527864 -1.215453 Vib (Bot) 12 0.254823D+00 -0.593761 -1.367185 Vib (Bot) 13 0.238167D+00 -0.623118 -1.434783 Vib (V=0) 0.313152D+03 2.495755 5.746688 Vib (V=0) 1 0.497738D+01 0.697001 1.604905 Vib (V=0) 2 0.245946D+01 0.390840 0.899943 Vib (V=0) 3 0.200094D+01 0.301235 0.693619 Vib (V=0) 4 0.182348D+01 0.260901 0.600748 Vib (V=0) 5 0.167953D+01 0.225189 0.518517 Vib (V=0) 6 0.137770D+01 0.139153 0.320412 Vib (V=0) 7 0.132274D+01 0.121476 0.279708 Vib (V=0) 8 0.119801D+01 0.078460 0.180662 Vib (V=0) 9 0.115860D+01 0.063934 0.147213 Vib (V=0) 10 0.111249D+01 0.046295 0.106599 Vib (V=0) 11 0.108134D+01 0.033963 0.078202 Vib (V=0) 12 0.106119D+01 0.025793 0.059392 Vib (V=0) 13 0.105383D+01 0.022769 0.052428 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.109483D+09 8.039346 18.511279 Rotational 0.117775D+07 6.071051 13.979112 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005377 -0.000037551 0.000004995 2 6 0.000022970 0.000032871 -0.000009106 3 6 0.000002161 -0.000017295 -0.000032293 4 6 0.000026134 0.000006313 0.000049206 5 6 -0.000034750 -0.000000657 -0.000015372 6 6 0.000015306 -0.000003933 -0.000011601 7 6 0.000008533 0.000005585 0.000004763 8 6 -0.000027614 -0.000002429 0.000019086 9 35 0.000004190 -0.000007197 -0.000006414 10 1 -0.000001390 0.000002552 -0.000001628 11 1 -0.000001119 0.000003403 -0.000001632 12 1 -0.000000295 -0.000004560 0.000000970 13 1 -0.000011584 -0.000001972 -0.000011843 14 8 -0.000013710 -0.000015991 0.000031164 15 1 0.000000048 0.000013101 0.000001096 16 1 0.000010132 0.000017174 -0.000014377 17 1 0.000006364 0.000010586 -0.000007015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049206 RMS 0.000016309 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030309 RMS 0.000009819 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00086 0.00592 0.01314 0.01694 0.01739 Eigenvalues --- 0.02116 0.02374 0.02486 0.02702 0.02800 Eigenvalues --- 0.03135 0.03545 0.05230 0.05629 0.10964 Eigenvalues --- 0.11683 0.12042 0.12329 0.12424 0.13272 Eigenvalues --- 0.13386 0.14122 0.17650 0.18669 0.18898 Eigenvalues --- 0.19499 0.20911 0.22925 0.25444 0.28102 Eigenvalues --- 0.31495 0.33628 0.34266 0.34610 0.35410 Eigenvalues --- 0.35774 0.36037 0.36182 0.36778 0.41373 Eigenvalues --- 0.44437 0.45828 0.49724 0.50738 0.82166 Angle between quadratic step and forces= 68.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043167 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86164 0.00001 0.00000 0.00002 0.00002 2.86167 R2 2.06030 0.00000 0.00000 0.00002 0.00002 2.06032 R3 2.05782 0.00002 0.00000 0.00006 0.00006 2.05788 R4 2.06326 -0.00000 0.00000 -0.00001 -0.00001 2.06325 R5 2.85478 -0.00002 0.00000 -0.00009 -0.00009 2.85469 R6 2.29216 0.00003 0.00000 0.00005 0.00005 2.29221 R7 2.64953 0.00002 0.00000 0.00009 0.00009 2.64962 R8 2.63928 -0.00002 0.00000 -0.00008 -0.00008 2.63921 R9 2.61762 -0.00003 0.00000 -0.00010 -0.00010 2.61752 R10 2.04542 0.00001 0.00000 0.00002 0.00002 2.04543 R11 2.62817 0.00002 0.00000 0.00007 0.00007 2.62824 R12 2.04636 -0.00000 0.00000 0.00000 0.00000 2.04636 R13 2.62418 -0.00001 0.00000 -0.00003 -0.00003 2.62415 R14 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R15 2.62674 0.00000 0.00000 0.00003 0.00003 2.62677 R16 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R17 3.63802 0.00001 0.00000 0.00007 0.00007 3.63809 A1 1.87708 -0.00000 0.00000 -0.00001 -0.00001 1.87706 A2 1.97368 0.00001 0.00000 0.00007 0.00007 1.97375 A3 1.91262 0.00002 0.00000 0.00015 0.00015 1.91277 A4 1.92839 -0.00001 0.00000 -0.00016 -0.00016 1.92823 A5 1.88375 0.00000 0.00000 0.00006 0.00006 1.88380 A6 1.88650 -0.00001 0.00000 -0.00010 -0.00010 1.88640 A7 2.10848 0.00000 0.00000 0.00002 0.00002 2.10850 A8 2.09933 0.00002 0.00000 0.00004 0.00004 2.09937 A9 2.07256 -0.00003 0.00000 -0.00007 -0.00007 2.07249 A10 2.01399 -0.00001 0.00000 -0.00006 -0.00006 2.01394 A11 2.21880 0.00001 0.00000 0.00007 0.00007 2.21888 A12 2.05038 0.00000 0.00000 -0.00002 -0.00002 2.05036 A13 2.12419 0.00000 0.00000 0.00000 0.00000 2.12419 A14 2.05223 -0.00002 0.00000 -0.00016 -0.00016 2.05207 A15 2.10677 0.00002 0.00000 0.00016 0.00016 2.10693 A16 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A17 2.09457 0.00000 0.00000 0.00002 0.00002 2.09459 A18 2.10171 0.00000 0.00000 -0.00002 -0.00002 2.10170 A19 2.09404 0.00000 0.00000 0.00001 0.00001 2.09405 A20 2.10420 -0.00000 0.00000 -0.00002 -0.00002 2.10418 A21 2.08489 -0.00000 0.00000 0.00001 0.00001 2.08490 A22 2.09167 -0.00000 0.00000 -0.00003 -0.00003 2.09164 A23 2.10176 0.00000 0.00000 0.00003 0.00003 2.10180 A24 2.08971 0.00000 0.00000 -0.00000 -0.00000 2.08971 A25 2.11866 0.00000 0.00000 0.00003 0.00003 2.11869 A26 2.13692 0.00000 0.00000 -0.00000 -0.00000 2.13692 A27 2.02587 -0.00000 0.00000 -0.00003 -0.00003 2.02584 D1 -2.47557 0.00001 0.00000 0.00045 0.00045 -2.47512 D2 0.58442 0.00001 0.00000 0.00040 0.00040 0.58481 D3 -0.34164 -0.00000 0.00000 0.00028 0.00028 -0.34136 D4 2.71834 -0.00000 0.00000 0.00023 0.00023 2.71857 D5 1.76419 -0.00000 0.00000 0.00031 0.00031 1.76450 D6 -1.45901 -0.00000 0.00000 0.00026 0.00026 -1.45876 D7 2.40201 0.00000 0.00000 0.00031 0.00031 2.40232 D8 -0.74352 0.00000 0.00000 0.00059 0.00059 -0.74293 D9 -0.65920 0.00000 0.00000 0.00036 0.00036 -0.65885 D10 2.47845 0.00000 0.00000 0.00063 0.00063 2.47908 D11 -3.11199 0.00001 0.00000 0.00041 0.00041 -3.11159 D12 0.02819 0.00000 0.00000 0.00033 0.00033 0.02851 D13 0.03314 0.00000 0.00000 0.00016 0.00016 0.03330 D14 -3.10987 0.00000 0.00000 0.00008 0.00008 -3.10979 D15 3.12943 -0.00001 0.00000 -0.00064 -0.00064 3.12879 D16 -0.07776 -0.00001 0.00000 -0.00065 -0.00065 -0.07841 D17 -0.01617 -0.00001 0.00000 -0.00036 -0.00036 -0.01653 D18 3.05982 -0.00000 0.00000 -0.00037 -0.00037 3.05945 D19 -0.02219 0.00000 0.00000 0.00013 0.00013 -0.02206 D20 3.12490 0.00000 0.00000 0.00010 0.00010 3.12499 D21 3.12086 0.00000 0.00000 0.00021 0.00021 3.12107 D22 -0.01524 0.00000 0.00000 0.00018 0.00018 -0.01506 D23 -0.00657 -0.00000 0.00000 -0.00023 -0.00023 -0.00680 D24 -3.13636 -0.00000 0.00000 -0.00025 -0.00025 -3.13660 D25 3.12951 -0.00000 0.00000 -0.00020 -0.00020 3.12931 D26 -0.00028 -0.00000 0.00000 -0.00022 -0.00022 -0.00050 D27 0.02307 0.00000 0.00000 0.00003 0.00003 0.02311 D28 -3.10874 0.00000 0.00000 0.00004 0.00004 -3.10869 D29 -3.13019 0.00000 0.00000 0.00005 0.00005 -3.13014 D30 0.02118 0.00000 0.00000 0.00006 0.00006 0.02125 D31 -0.01142 0.00001 0.00000 0.00027 0.00027 -0.01115 D32 -3.09138 0.00000 0.00000 0.00028 0.00028 -3.09110 D33 3.12046 0.00001 0.00000 0.00026 0.00026 3.12072 D34 0.04050 0.00000 0.00000 0.00027 0.00027 0.04077 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001379 0.001800 YES RMS Displacement 0.000432 0.001200 YES Predicted change in Energy=-3.154594D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0903 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0889 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0918 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5107 -DE/DX = 0.0 ! ! R6 R(2,14) 1.213 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4021 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3966 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3852 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0824 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3908 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0829 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3887 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0833 -DE/DX = 0.0 ! ! R15 R(7,8) 1.39 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0815 -DE/DX = 0.0 ! ! R17 R(8,9) 1.9252 -DE/DX = 0.0 ! ! A1 A(2,1,15) 107.5486 -DE/DX = 0.0 ! ! A2 A(2,1,16) 113.0836 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.5853 -DE/DX = 0.0 ! ! A4 A(15,1,16) 110.4886 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.9307 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.0882 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.8069 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.2829 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.7488 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.3934 -DE/DX = 0.0 ! ! A11 A(2,3,8) 127.1282 -DE/DX = 0.0 ! ! A12 A(4,3,8) 117.4781 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.707 -DE/DX = 0.0 ! ! A14 A(3,4,13) 117.5842 -DE/DX = 0.0 ! ! A15 A(5,4,13) 120.7088 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.5701 -DE/DX = 0.0 ! ! A17 A(4,5,12) 120.0098 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.4194 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9797 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.5617 -DE/DX = 0.0 ! ! A21 A(7,6,11) 119.4552 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.8436 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.4223 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.7318 -DE/DX = 0.0 ! ! A25 A(3,8,7) 121.3904 -DE/DX = 0.0 ! ! A26 A(3,8,9) 122.4368 -DE/DX = 0.0 ! ! A27 A(7,8,9) 116.0739 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -141.8394 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 33.4848 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -19.5746 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 155.7496 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 101.0805 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -83.5953 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 137.625 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -42.6006 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) -37.7697 -DE/DX = 0.0 ! ! D10 D(14,2,3,8) 142.0047 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -178.3041 -DE/DX = 0.0 ! ! D12 D(2,3,4,13) 1.615 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 1.8987 -DE/DX = 0.0 ! ! D14 D(8,3,4,13) -178.1822 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) 179.3031 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) -4.4554 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) -0.9267 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) 175.3148 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -1.2713 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 179.0433 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 178.8121 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) -0.8732 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.3763 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) -179.7001 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 179.3077 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) -0.016 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 1.322 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) -178.1174 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) -179.3468 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 1.2138 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) -0.6543 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) -177.123 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 178.7891 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) 2.3204 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.110170D+01 0.280025D+01 0.934062D+01 x 0.812388D+00 0.206488D+01 0.688771D+01 y 0.682478D+00 0.173469D+01 0.578629D+01 z 0.296644D+00 0.753995D+00 0.251506D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.117486D+03 0.174096D+02 0.193708D+02 aniso 0.666925D+02 0.988281D+01 0.109961D+02 xx 0.131743D+03 0.195223D+02 0.217215D+02 yx 0.357791D-01 0.530191D-02 0.589917D-02 yy 0.762855D+02 0.113043D+02 0.125778D+02 zx 0.298570D+01 0.442435D+00 0.492275D+00 zy 0.126643D+02 0.187665D+01 0.208806D+01 zz 0.144429D+03 0.214021D+02 0.238131D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.26629187 0.23775180 0.36501149 6 -1.74087954 -2.21385699 0.42987094 6 -1.73304385 -3.86352943 2.75974243 6 -4.08230080 -4.88455785 3.43688484 6 -4.37065058 -6.37855091 5.56685512 6 -2.27725777 -6.93073797 7.05684731 6 0.08497453 -5.99781719 6.39667244 6 0.34091464 -4.47034251 4.27509637 35 3.72794914 -3.42451847 3.45689805 1 1.73146869 -6.46587194 7.51318983 1 -2.46643551 -8.10354878 8.72398901 1 -6.21524126 -7.11642657 6.05738954 1 -5.68090993 -4.46281868 2.23259482 8 -3.07784839 -2.80558889 -1.33544769 1 -1.39526062 1.61448368 -0.67175317 1 0.19656971 0.95068643 2.23906995 1 1.49795364 -0.04341122 -0.66718522 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.110170D+01 0.280025D+01 0.934062D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.110170D+01 0.280025D+01 0.934062D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.117486D+03 0.174096D+02 0.193708D+02 aniso 0.666925D+02 0.988281D+01 0.109961D+02 xx 0.135648D+03 0.201010D+02 0.223653D+02 yx 0.157815D+02 0.233858D+01 0.260202D+01 yy 0.999853D+02 0.148163D+02 0.164853D+02 zx 0.167223D+01 0.247800D+00 0.275714D+00 zy -0.302074D+02 -0.447628D+01 -0.498053D+01 zz 0.116824D+03 0.173115D+02 0.192617D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C8H7Br1O1\ESSELMAN\13-M ay-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C8H7OBr 2'-bromoacetophenone\\0,1\C,0.0166050091,0.258 1441714,0.0779812876\C,0.0627840622,-0.3448600222,1.4662922495\C,1.288 4722839,-0.1916251881,2.3359926457\C,1.036552778,0.1008112793,3.683889 4679\C,2.0649987679,0.3023980732,4.5896480569\C,3.3847800972,0.1882968 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There was a great rattling of the words for the fewness of ideas. -- Charles Baxter in Gryphon Job cpu time: 0 days 0 hours 44 minutes 28.5 seconds. Elapsed time: 0 days 0 hours 44 minutes 36.5 seconds. File lengths (MBytes): RWF= 200 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Tue May 13 16:59:43 2025.