Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/726570/Gau-955.inp" -scrdir="/scratch/webmo-13362/726570/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 957. 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 7-Sep-2022 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 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; ------------------------------ C4H9Br 1-bromo-2-methylpropane ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 3 B4 2 A3 4 D2 0 H 5 B5 3 A4 4 D3 0 H 5 B6 3 A5 6 D4 0 H 5 B7 3 A6 6 D5 0 H 4 B8 3 A7 8 D6 0 H 4 B9 3 A8 9 D7 0 H 4 B10 3 A9 9 D8 0 H 3 B11 2 A10 4 D9 0 H 2 B12 1 A11 3 D10 0 H 2 B13 1 A12 3 D11 0 Variables: B1 1.99108 B2 1.52309 B3 1.52988 B4 1.53753 B5 1.09216 B6 1.09276 B7 1.09397 B8 1.0923 B9 1.09467 B10 1.09004 B11 1.09532 B12 1.08663 B13 1.08854 A1 113.95292 A2 113.2635 A3 108.13582 A4 110.35676 A5 111.73967 A6 111.12951 A7 110.42489 A8 110.9347 A9 111.53228 A10 107.59419 A11 104.28781 A12 104.43323 D1 -59.99973 D2 -123.8489 D3 58.05311 D4 119.95062 D5 -119.34117 D6 -81.87996 D7 119.33634 D8 -120.25738 D9 119.69432 D10 122.4055 D11 -122.59434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9911 estimate D2E/DX2 ! ! R2 R(2,3) 1.5231 estimate D2E/DX2 ! ! R3 R(2,13) 1.0866 estimate D2E/DX2 ! ! R4 R(2,14) 1.0885 estimate D2E/DX2 ! ! R5 R(3,4) 1.5299 estimate D2E/DX2 ! ! R6 R(3,5) 1.5375 estimate D2E/DX2 ! ! R7 R(3,12) 1.0953 estimate D2E/DX2 ! ! R8 R(4,9) 1.0923 estimate D2E/DX2 ! ! R9 R(4,10) 1.0947 estimate D2E/DX2 ! ! R10 R(4,11) 1.09 estimate D2E/DX2 ! ! R11 R(5,6) 1.0922 estimate D2E/DX2 ! ! R12 R(5,7) 1.0928 estimate D2E/DX2 ! ! R13 R(5,8) 1.094 estimate D2E/DX2 ! ! A1 A(1,2,3) 113.9529 estimate D2E/DX2 ! ! A2 A(1,2,13) 104.2878 estimate D2E/DX2 ! ! A3 A(1,2,14) 104.4332 estimate D2E/DX2 ! ! A4 A(3,2,13) 111.988 estimate D2E/DX2 ! ! A5 A(3,2,14) 112.0593 estimate D2E/DX2 ! ! A6 A(13,2,14) 109.5792 estimate D2E/DX2 ! ! A7 A(2,3,4) 113.2635 estimate D2E/DX2 ! ! A8 A(2,3,5) 108.1358 estimate D2E/DX2 ! ! A9 A(2,3,12) 107.5942 estimate D2E/DX2 ! ! A10 A(4,3,5) 111.3066 estimate D2E/DX2 ! ! A11 A(4,3,12) 108.326 estimate D2E/DX2 ! ! A12 A(5,3,12) 108.0288 estimate D2E/DX2 ! ! A13 A(3,4,9) 110.4249 estimate D2E/DX2 ! ! A14 A(3,4,10) 110.9347 estimate D2E/DX2 ! ! A15 A(3,4,11) 111.5323 estimate D2E/DX2 ! ! A16 A(9,4,10) 107.706 estimate D2E/DX2 ! ! A17 A(9,4,11) 108.1296 estimate D2E/DX2 ! ! A18 A(10,4,11) 107.9741 estimate D2E/DX2 ! ! A19 A(3,5,6) 110.3568 estimate D2E/DX2 ! ! A20 A(3,5,7) 111.7397 estimate D2E/DX2 ! ! A21 A(3,5,8) 111.1295 estimate D2E/DX2 ! ! A22 A(6,5,7) 107.8145 estimate D2E/DX2 ! ! A23 A(6,5,8) 107.6452 estimate D2E/DX2 ! ! A24 A(7,5,8) 107.9952 estimate D2E/DX2 ! ! D1 D(1,2,3,4) -59.9997 estimate D2E/DX2 ! ! D2 D(1,2,3,5) 176.1514 estimate D2E/DX2 ! ! D3 D(1,2,3,12) 59.6946 estimate D2E/DX2 ! ! D4 D(13,2,3,4) -178.0737 estimate D2E/DX2 ! ! D5 D(13,2,3,5) 58.0774 estimate D2E/DX2 ! ! D6 D(13,2,3,12) -58.3794 estimate D2E/DX2 ! ! D7 D(14,2,3,4) 58.3143 estimate D2E/DX2 ! ! D8 D(14,2,3,5) -65.5346 estimate D2E/DX2 ! ! D9 D(14,2,3,12) 178.0086 estimate D2E/DX2 ! ! D10 D(2,3,4,9) -179.6314 estimate D2E/DX2 ! ! D11 D(2,3,4,10) -60.2951 estimate D2E/DX2 ! ! D12 D(2,3,4,11) 60.1112 estimate D2E/DX2 ! ! D13 D(5,3,4,9) -57.5349 estimate D2E/DX2 ! ! D14 D(5,3,4,10) 61.8015 estimate D2E/DX2 ! ! D15 D(5,3,4,11) -177.7923 estimate D2E/DX2 ! ! D16 D(12,3,4,9) 61.0938 estimate D2E/DX2 ! ! D17 D(12,3,4,10) -179.5699 estimate D2E/DX2 ! ! D18 D(12,3,4,11) -59.1636 estimate D2E/DX2 ! ! D19 D(2,3,5,6) -176.9281 estimate D2E/DX2 ! ! D20 D(2,3,5,7) -56.9775 estimate D2E/DX2 ! ! D21 D(2,3,5,8) 63.7307 estimate D2E/DX2 ! ! D22 D(4,3,5,6) 58.0531 estimate D2E/DX2 ! ! D23 D(4,3,5,7) 178.0037 estimate D2E/DX2 ! ! D24 D(4,3,5,8) -61.2881 estimate D2E/DX2 ! ! D25 D(12,3,5,6) -60.7537 estimate D2E/DX2 ! ! D26 D(12,3,5,7) 59.197 estimate D2E/DX2 ! ! D27 D(12,3,5,8) 179.9052 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= 74 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.991084 3 6 0 1.391922 0.000000 2.609438 4 6 0 2.229433 -1.217191 2.212520 5 6 0 1.237427 0.098074 4.136039 6 1 0 2.217666 0.155694 4.614183 7 1 0 0.669792 0.984592 4.429283 8 1 0 0.723691 -0.780310 4.537653 9 1 0 3.213124 -1.173644 2.685350 10 1 0 1.746575 -2.145703 2.533485 11 1 0 2.373823 -1.268766 1.133319 12 1 0 1.908392 0.901409 2.262373 13 1 0 -0.564320 0.889037 2.259256 14 1 0 -0.567875 -0.888154 2.262404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 C 1.991084 0.000000 3 C 2.957468 1.523092 0.000000 4 C 3.368556 2.549698 1.529877 0.000000 5 C 4.318293 2.478240 1.537529 2.532572 0.000000 6 H 5.121813 3.438449 2.173728 2.766394 1.092159 7 H 4.586567 2.713458 2.191513 3.492044 1.092756 8 H 4.660784 2.760004 2.184818 2.804348 1.093973 9 H 4.348875 3.490503 2.167943 1.092297 2.761366 10 H 3.751415 2.819355 2.176141 1.094671 2.803916 11 H 2.920482 2.824990 2.180098 1.090038 3.489409 12 H 3.093999 2.127932 1.095323 2.143366 2.146198 13 H 2.492606 1.086628 2.177130 3.499062 2.719232 14 H 2.495951 1.088537 2.179462 2.817035 2.782492 6 7 8 9 10 6 H 0.000000 7 H 1.765552 0.000000 8 H 1.764631 1.769047 0.000000 9 H 2.545284 3.764017 3.127781 0.000000 10 H 3.138098 3.814743 2.631972 1.765992 0.000000 11 H 3.764291 4.341052 3.814579 1.766996 1.767179 12 H 2.486514 2.497309 3.067343 2.487385 3.063426 13 H 3.717918 2.498235 3.104317 4.324961 3.824276 14 H 3.792060 3.119994 2.618498 3.815277 2.647941 11 12 13 14 11 H 0.000000 12 H 2.490191 0.000000 13 H 3.815303 2.472744 0.000000 14 H 3.173844 3.055230 1.777197 0.000000 Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 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 35 0 1.492855 -0.003362 -0.036698 2 6 0 -0.312612 -0.762760 0.321102 3 6 0 -1.450170 0.014641 -0.328065 4 6 0 -1.531689 1.469199 0.138987 5 6 0 -2.762825 -0.735946 -0.049584 6 1 0 -3.598166 -0.237581 -0.546222 7 1 0 -2.724773 -1.766103 -0.412138 8 1 0 -2.982179 -0.762620 1.021840 9 1 0 -2.364733 1.980122 -0.348976 10 1 0 -1.694595 1.524324 1.220065 11 1 0 -0.616933 2.015300 -0.091618 12 1 0 -1.279628 0.009381 -1.410017 13 1 0 -0.253003 -1.782376 -0.049829 14 1 0 -0.392139 -0.773583 1.406676 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4973673 1.3803131 1.2223304 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 326.6019122907 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 215 RedAO= T EigKep= 3.66D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 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) = -2732.05001741 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -V/T= 2.0013 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.80191 -62.45633 -56.27606 -56.27226 -56.27220 Alpha occ. eigenvalues -- -10.22729 -10.19302 -10.17330 -10.16365 -8.67493 Alpha occ. eigenvalues -- -6.50574 -6.49358 -6.49341 -2.61602 -2.61259 Alpha occ. eigenvalues -- -2.61245 -2.60278 -2.60278 -0.83794 -0.77436 Alpha occ. eigenvalues -- -0.69834 -0.67303 -0.57922 -0.48801 -0.45540 Alpha occ. eigenvalues -- -0.44356 -0.41610 -0.39865 -0.37553 -0.36091 Alpha occ. eigenvalues -- -0.34727 -0.34094 -0.27836 -0.27678 Alpha virt. eigenvalues -- -0.02234 0.00212 0.02146 0.02348 0.02714 Alpha virt. eigenvalues -- 0.05092 0.05313 0.05723 0.06146 0.06511 Alpha virt. eigenvalues -- 0.07592 0.08522 0.09162 0.09405 0.10331 Alpha virt. eigenvalues -- 0.10887 0.11128 0.13539 0.13766 0.15840 Alpha virt. eigenvalues -- 0.16400 0.18498 0.19046 0.19512 0.19981 Alpha virt. eigenvalues -- 0.21582 0.22624 0.23374 0.24082 0.25645 Alpha virt. eigenvalues -- 0.26160 0.27997 0.32812 0.34201 0.34372 Alpha virt. eigenvalues -- 0.35465 0.36111 0.37731 0.39216 0.40124 Alpha virt. eigenvalues -- 0.41376 0.43928 0.44448 0.46367 0.47149 Alpha virt. eigenvalues -- 0.49789 0.52386 0.53041 0.54862 0.54937 Alpha virt. eigenvalues -- 0.56203 0.59271 0.60587 0.60956 0.61271 Alpha virt. eigenvalues -- 0.63075 0.64442 0.66712 0.67844 0.70150 Alpha virt. eigenvalues -- 0.71920 0.72866 0.74976 0.76490 0.78887 Alpha virt. eigenvalues -- 0.85136 0.86953 0.88010 0.89893 0.92348 Alpha virt. eigenvalues -- 0.94092 1.02015 1.04806 1.05850 1.07902 Alpha virt. eigenvalues -- 1.14796 1.16042 1.18421 1.19857 1.24335 Alpha virt. eigenvalues -- 1.26381 1.27991 1.31946 1.32715 1.35819 Alpha virt. eigenvalues -- 1.39713 1.46559 1.47585 1.48345 1.63360 Alpha virt. eigenvalues -- 1.72425 1.74268 1.77387 1.82685 1.85536 Alpha virt. eigenvalues -- 1.86226 1.88264 1.89552 1.91277 1.92922 Alpha virt. eigenvalues -- 1.95667 1.95982 1.97928 2.04373 2.07351 Alpha virt. eigenvalues -- 2.10610 2.15260 2.18405 2.20043 2.22328 Alpha virt. eigenvalues -- 2.22976 2.24481 2.26845 2.29449 2.33489 Alpha virt. eigenvalues -- 2.34990 2.36779 2.37920 2.39090 2.43171 Alpha virt. eigenvalues -- 2.46228 2.50829 2.64027 2.66114 2.68391 Alpha virt. eigenvalues -- 2.70121 2.71959 2.78477 2.82442 2.84206 Alpha virt. eigenvalues -- 2.87668 2.99723 3.04590 3.05833 3.20945 Alpha virt. eigenvalues -- 3.22558 3.25406 3.27602 3.28709 3.32268 Alpha virt. eigenvalues -- 3.42094 3.44085 3.44891 3.47093 3.50201 Alpha virt. eigenvalues -- 3.53743 3.58022 3.58863 3.60520 3.64381 Alpha virt. eigenvalues -- 3.70882 3.75017 3.75299 3.77962 3.92682 Alpha virt. eigenvalues -- 4.17610 4.20794 4.23662 4.25992 4.27187 Alpha virt. eigenvalues -- 4.35368 4.45809 4.51038 6.22773 6.22940 Alpha virt. eigenvalues -- 6.28725 6.31660 6.36734 6.80558 7.58174 Alpha virt. eigenvalues -- 7.60600 7.74749 23.82280 23.88799 24.01239 Alpha virt. eigenvalues -- 24.02507 48.02465 289.79037 289.81502 289.99314 Alpha virt. eigenvalues -- 1020.83832 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 34.969253 0.235206 -0.003368 -0.036788 -0.005460 -0.001240 2 C 0.235206 5.191412 0.179802 -0.032117 -0.007744 0.021765 3 C -0.003368 0.179802 4.917455 0.244714 0.215576 -0.051614 4 C -0.036788 -0.032117 0.244714 5.164585 -0.066472 -0.008160 5 C -0.005460 -0.007744 0.215576 -0.066472 5.190098 0.415238 6 H -0.001240 0.021765 -0.051614 -0.008160 0.415238 0.560719 7 H -0.000743 -0.006364 -0.047353 0.020682 0.408260 -0.024767 8 H 0.001722 -0.025328 0.010238 -0.021620 0.407139 -0.031007 9 H 0.000132 0.026311 -0.050060 0.404772 -0.006404 0.003236 10 H 0.002366 -0.027960 0.002783 0.418144 -0.023672 -0.000445 11 H 0.004587 -0.013988 -0.024227 0.404487 0.016368 0.000017 12 H 0.002370 -0.056754 0.474895 -0.055412 -0.057412 -0.006726 13 H -0.044049 0.418712 -0.058259 0.022334 -0.003200 0.000063 14 H -0.037677 0.412752 0.008444 -0.031743 -0.019656 -0.000355 7 8 9 10 11 12 1 Br -0.000743 0.001722 0.000132 0.002366 0.004587 0.002370 2 C -0.006364 -0.025328 0.026311 -0.027960 -0.013988 -0.056754 3 C -0.047353 0.010238 -0.050060 0.002783 -0.024227 0.474895 4 C 0.020682 -0.021620 0.404772 0.418144 0.404487 -0.055412 5 C 0.408260 0.407139 -0.006404 -0.023672 0.016368 -0.057412 6 H -0.024767 -0.031007 0.003236 -0.000445 0.000017 -0.006726 7 H 0.570288 -0.032970 0.000174 -0.000300 -0.000345 -0.007225 8 H -0.032970 0.556946 -0.000474 0.003550 -0.000222 0.007676 9 H 0.000174 -0.000474 0.574176 -0.032666 -0.024181 -0.007138 10 H -0.000300 0.003550 -0.032666 0.561982 -0.029347 0.007691 11 H -0.000345 -0.000222 -0.024181 -0.029347 0.534550 -0.005606 12 H -0.007225 0.007676 -0.007138 0.007691 -0.005606 0.620324 13 H 0.004290 -0.000379 -0.000234 -0.000173 0.000049 -0.008404 14 H -0.000860 0.003312 -0.000389 0.003561 -0.000126 0.007891 13 14 1 Br -0.044049 -0.037677 2 C 0.418712 0.412752 3 C -0.058259 0.008444 4 C 0.022334 -0.031743 5 C -0.003200 -0.019656 6 H 0.000063 -0.000355 7 H 0.004290 -0.000860 8 H -0.000379 0.003312 9 H -0.000234 -0.000389 10 H -0.000173 0.003561 11 H 0.000049 -0.000126 12 H -0.008404 0.007891 13 H 0.558254 -0.038413 14 H -0.038413 0.542533 Mulliken charges: 1 1 Br -0.086311 2 C -0.315706 3 C 0.180975 4 C -0.427406 5 C -0.462659 6 H 0.123276 7 H 0.117235 8 H 0.121416 9 H 0.112743 10 H 0.114486 11 H 0.137984 12 H 0.083832 13 H 0.149409 14 H 0.150726 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.086311 2 C -0.015571 3 C 0.264807 4 C -0.062193 5 C -0.100732 Electronic spatial extent (au): = 949.3672 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2615 Y= -0.5874 Z= 0.1748 Tot= 2.3430 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7127 YY= -45.4226 ZZ= -45.8598 XY= 0.7049 XZ= 0.0660 YZ= -0.3543 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7143 YY= 0.5758 ZZ= 0.1385 XY= 0.7049 XZ= 0.0660 YZ= -0.3543 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 46.2583 YYY= -3.3802 ZZZ= 0.6351 XYY= 15.1097 XXY= 3.5542 XXZ= -3.0890 XZZ= 13.2193 YZZ= -0.6099 YYZ= -1.6045 XYZ= 0.0397 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -858.7535 YYYY= -238.0018 ZZZZ= -91.4566 XXXY= 0.3686 XXXZ= 1.9723 YYYX= 2.8756 YYYZ= 0.7072 ZZZX= -3.2627 ZZZY= -0.9928 XXYY= -187.6062 XXZZ= -161.2538 YYZZ= -56.7592 XXYZ= -2.6263 YYXZ= 1.4339 ZZXY= -0.1420 N-N= 3.266019122907D+02 E-N=-7.172018868030D+03 KE= 2.728432973131D+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 35 0.000007635 0.000878924 0.000025872 2 6 -0.000143211 -0.001569226 0.000364029 3 6 0.000528936 0.001281282 -0.001291207 4 6 -0.000417822 -0.000565592 0.000916220 5 6 0.000019537 0.000000993 0.000013572 6 1 -0.000003331 -0.000000519 0.000000489 7 1 -0.000001917 -0.000001006 -0.000001148 8 1 -0.000006476 -0.000003379 -0.000005237 9 1 0.000002322 0.000003201 -0.000000868 10 1 -0.000007752 0.000001180 -0.000006962 11 1 0.000006661 -0.000011196 -0.000001601 12 1 0.000011185 0.000002261 -0.000004092 13 1 -0.000001405 -0.000005659 -0.000002043 14 1 0.000005637 -0.000011264 -0.000007025 ------------------------------------------------------------------- Cartesian Forces: Max 0.001569226 RMS 0.000444883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001124662 RMS 0.000231123 Search for a local minimum. Step number 1 out of a maximum of 74 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 --- 0.00270 0.00371 0.00460 0.03553 0.04572 Eigenvalues --- 0.05078 0.05312 0.05367 0.05471 0.05521 Eigenvalues --- 0.05526 0.05594 0.14437 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16308 0.17197 0.22213 0.28739 Eigenvalues --- 0.29435 0.30071 0.34205 0.34278 0.34358 Eigenvalues --- 0.34496 0.34549 0.34564 0.34808 0.34982 Eigenvalues --- 0.35205 RFO step: Lambda=-2.58904384D-04 EMin= 2.69506676D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03578065 RMS(Int)= 0.00095875 Iteration 2 RMS(Cart)= 0.00105947 RMS(Int)= 0.00000790 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.76260 -0.00003 0.00000 -0.00018 -0.00018 3.76242 R2 2.87823 -0.00003 0.00000 -0.00011 -0.00011 2.87811 R3 2.05343 -0.00000 0.00000 -0.00001 -0.00001 2.05342 R4 2.05704 0.00000 0.00000 0.00001 0.00001 2.05705 R5 2.89105 -0.00001 0.00000 -0.00003 -0.00003 2.89102 R6 2.90551 0.00001 0.00000 0.00002 0.00002 2.90553 R7 2.06986 0.00001 0.00000 0.00002 0.00002 2.06989 R8 2.06414 0.00000 0.00000 0.00000 0.00000 2.06415 R9 2.06863 0.00000 0.00000 0.00000 0.00000 2.06863 R10 2.05987 0.00000 0.00000 0.00001 0.00001 2.05988 R11 2.06388 -0.00000 0.00000 -0.00001 -0.00001 2.06387 R12 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R13 2.06731 0.00000 0.00000 0.00001 0.00001 2.06732 A1 1.98885 -0.00002 0.00000 -0.00010 -0.00013 1.98873 A2 1.82017 -0.00040 0.00000 -0.00763 -0.00765 1.81251 A3 1.82270 0.00041 0.00000 0.00760 0.00758 1.83028 A4 1.95456 -0.00021 0.00000 -0.00415 -0.00416 1.95040 A5 1.95580 0.00022 0.00000 0.00420 0.00419 1.96000 A6 1.91252 0.00000 0.00000 0.00005 0.00006 1.91258 A7 1.97682 0.00011 0.00000 -0.00074 -0.00077 1.97605 A8 1.88733 0.00002 0.00000 -0.00302 -0.00304 1.88429 A9 1.87787 -0.00000 0.00000 0.00333 0.00333 1.88120 A10 1.94267 -0.00046 0.00000 -0.00537 -0.00537 1.93729 A11 1.89065 0.00034 0.00000 0.00667 0.00667 1.89731 A12 1.88546 -0.00000 0.00000 -0.00058 -0.00056 1.88490 A13 1.92728 -0.00000 0.00000 -0.00001 -0.00001 1.92727 A14 1.93618 -0.00001 0.00000 -0.00005 -0.00005 1.93612 A15 1.94661 0.00002 0.00000 0.00010 0.00010 1.94671 A16 1.87983 0.00001 0.00000 0.00005 0.00005 1.87988 A17 1.88722 -0.00001 0.00000 -0.00003 -0.00003 1.88719 A18 1.88450 -0.00001 0.00000 -0.00007 -0.00007 1.88444 A19 1.92609 0.00001 0.00000 0.00005 0.00005 1.92614 A20 1.95023 0.00000 0.00000 -0.00000 -0.00000 1.95022 A21 1.93958 -0.00001 0.00000 -0.00008 -0.00008 1.93950 A22 1.88172 -0.00000 0.00000 0.00003 0.00003 1.88174 A23 1.87876 0.00000 0.00000 0.00003 0.00003 1.87879 A24 1.88487 0.00000 0.00000 -0.00002 -0.00002 1.88485 D1 -1.04719 -0.00112 0.00000 -0.08490 -0.08490 -1.13209 D2 3.07442 -0.00063 0.00000 -0.07527 -0.07527 2.99915 D3 1.04187 -0.00064 0.00000 -0.07478 -0.07478 0.96709 D4 -3.10797 -0.00043 0.00000 -0.07196 -0.07197 3.10325 D5 1.01364 0.00006 0.00000 -0.06233 -0.06234 0.95130 D6 -1.01891 0.00005 0.00000 -0.06184 -0.06184 -1.08076 D7 1.01778 -0.00044 0.00000 -0.07206 -0.07206 0.94572 D8 -1.14379 0.00005 0.00000 -0.06244 -0.06243 -1.20622 D9 3.10684 0.00005 0.00000 -0.06194 -0.06194 3.04490 D10 -3.13516 0.00018 0.00000 0.00589 0.00589 -3.12927 D11 -1.05235 0.00018 0.00000 0.00592 0.00592 -1.04643 D12 1.04914 0.00018 0.00000 0.00587 0.00587 1.05501 D13 -1.00417 -0.00005 0.00000 -0.00264 -0.00264 -1.00681 D14 1.07864 -0.00005 0.00000 -0.00261 -0.00261 1.07603 D15 -3.10306 -0.00006 0.00000 -0.00267 -0.00266 -3.10572 D16 1.06629 -0.00012 0.00000 -0.00235 -0.00235 1.06393 D17 -3.13409 -0.00012 0.00000 -0.00232 -0.00233 -3.13641 D18 -1.03260 -0.00012 0.00000 -0.00237 -0.00238 -1.03498 D19 -3.08798 -0.00006 0.00000 -0.00311 -0.00310 -3.09108 D20 -0.99444 -0.00005 0.00000 -0.00304 -0.00304 -0.99748 D21 1.11231 -0.00006 0.00000 -0.00312 -0.00312 1.10919 D22 1.01322 0.00010 0.00000 0.00358 0.00357 1.01679 D23 3.10675 0.00010 0.00000 0.00364 0.00364 3.11039 D24 -1.06968 0.00009 0.00000 0.00356 0.00355 -1.06612 D25 -1.06035 -0.00004 0.00000 -0.00107 -0.00108 -1.06143 D26 1.03318 -0.00004 0.00000 -0.00101 -0.00101 1.03217 D27 3.13994 -0.00005 0.00000 -0.00109 -0.00109 3.13884 Item Value Threshold Converged? Maximum Force 0.001125 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.190678 0.001800 NO RMS Displacement 0.035807 0.001200 NO Predicted change in Energy=-1.352215D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.010506 0.100902 0.001230 2 6 0 -0.000328 -0.014594 1.988839 3 6 0 1.393980 -0.003566 2.601546 4 6 0 2.228180 -1.229312 2.224539 5 6 0 1.240598 0.110479 4.127161 6 1 0 2.221151 0.173409 4.603982 7 1 0 0.672858 0.999824 4.411506 8 1 0 0.727407 -0.763824 4.538278 9 1 0 3.211826 -1.180946 2.697001 10 1 0 1.742534 -2.151162 2.560168 11 1 0 2.372840 -1.298712 1.146368 12 1 0 1.908963 0.895038 2.245084 13 1 0 -0.584748 0.846151 2.302396 14 1 0 -0.545105 -0.928651 2.218289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 C 1.990988 0.000000 3 C 2.957218 1.523032 0.000000 4 C 3.424075 2.548989 1.529862 0.000000 5 C 4.311457 2.475472 1.537542 2.527910 0.000000 6 H 5.115748 3.436465 2.173772 2.762142 1.092155 7 H 4.552536 2.711372 2.191521 3.488682 1.092756 8 H 4.677293 2.755101 2.184775 2.796853 1.093979 9 H 4.392463 3.489957 2.167924 1.092299 2.756605 10 H 3.833159 2.815832 2.176090 1.094671 2.796860 11 H 2.991755 2.826773 2.180163 1.090043 3.486103 12 H 3.057759 2.130372 1.095336 2.148298 2.145800 13 H 2.486065 1.086621 2.174137 3.496594 2.683816 14 H 2.502224 1.088544 2.182366 2.789543 2.812885 6 7 8 9 10 6 H 0.000000 7 H 1.765565 0.000000 8 H 1.764651 1.769040 0.000000 9 H 2.540136 3.760537 3.120357 0.000000 10 H 3.132072 3.807935 2.620707 1.766029 0.000000 11 H 3.761016 4.339854 3.807703 1.766982 1.767140 12 H 2.486486 2.496461 3.067024 2.492266 3.066971 13 H 3.690928 2.460393 3.051710 4.321898 3.803494 14 H 3.815527 3.164278 2.651189 3.795701 2.616240 11 12 13 14 11 H 0.000000 12 H 2.496978 0.000000 13 H 3.831992 2.494848 0.000000 14 H 3.130553 3.057615 1.777236 0.000000 Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 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 35 0 1.499875 -0.001792 -0.043742 2 6 0 -0.307781 -0.725742 0.371363 3 6 0 -1.444237 0.014678 -0.321366 4 6 0 -1.588088 1.466204 0.139997 5 6 0 -2.742003 -0.772559 -0.076224 6 1 0 -3.576611 -0.302083 -0.600519 7 1 0 -2.663125 -1.803346 -0.430302 8 1 0 -2.991869 -0.799148 0.988506 9 1 0 -2.421650 1.949022 -0.374959 10 1 0 -1.786675 1.516921 1.215310 11 1 0 -0.684955 2.041919 -0.062726 12 1 0 -1.241727 0.006604 -1.397789 13 1 0 -0.251324 -1.763649 0.054649 14 1 0 -0.385018 -0.678998 1.456158 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4473323 1.3698026 1.2161067 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 325.9649976799 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 215 RedAO= T EigKep= 3.74D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726570/Gau-957.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999974 0.005227 0.001218 -0.004883 Ang= 0.83 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -2732.05013896 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0013 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 35 0.000512375 -0.000232697 0.000076992 2 6 -0.000101342 0.000099079 0.000105992 3 6 -0.000231298 0.000505260 0.000085078 4 6 -0.000329650 0.000030469 -0.000038684 5 6 0.000112946 0.000158776 0.000353988 6 1 0.000012707 -0.000092191 0.000061057 7 1 0.000057452 -0.000010479 -0.000001085 8 1 -0.000022033 0.000001457 0.000059811 9 1 0.000045812 -0.000060653 -0.000182339 10 1 -0.000053125 0.000157994 0.000066888 11 1 0.000041246 -0.000039016 -0.000373183 12 1 -0.000086508 -0.000342791 -0.000141923 13 1 -0.000140631 -0.000135428 0.000148004 14 1 0.000182049 -0.000039778 -0.000220596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512375 RMS 0.000186860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001380423 RMS 0.000315615 Search for a local minimum. Step number 2 out of a maximum of 74 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= -1.22D-04 DEPred=-1.35D-04 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 5.0454D-01 6.3454D-01 Trust test= 8.99D-01 RLast= 2.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00264 0.00350 0.00429 0.03591 0.04622 Eigenvalues --- 0.05103 0.05367 0.05466 0.05502 0.05521 Eigenvalues --- 0.05593 0.05953 0.14438 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16008 0.16869 0.17406 0.23396 0.28837 Eigenvalues --- 0.29439 0.30166 0.34236 0.34284 0.34358 Eigenvalues --- 0.34497 0.34549 0.34565 0.34876 0.34992 Eigenvalues --- 0.35205 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.60062404D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20014 -0.20014 Iteration 1 RMS(Cart)= 0.01126674 RMS(Int)= 0.00007170 Iteration 2 RMS(Cart)= 0.00007825 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.76242 -0.00009 -0.00004 -0.00061 -0.00064 3.76178 R2 2.87811 -0.00046 -0.00002 -0.00144 -0.00146 2.87665 R3 2.05342 0.00001 -0.00000 0.00003 0.00003 2.05344 R4 2.05705 -0.00010 0.00000 -0.00028 -0.00028 2.05677 R5 2.89102 -0.00010 -0.00001 -0.00033 -0.00033 2.89069 R6 2.90553 0.00046 0.00000 0.00151 0.00152 2.90705 R7 2.06989 -0.00028 0.00000 -0.00077 -0.00076 2.06912 R8 2.06415 -0.00004 0.00000 -0.00011 -0.00011 2.06404 R9 2.06863 -0.00009 0.00000 -0.00024 -0.00024 2.06838 R10 2.05988 0.00038 0.00000 0.00103 0.00103 2.06091 R11 2.06387 0.00003 -0.00000 0.00009 0.00009 2.06396 R12 2.06501 -0.00004 -0.00000 -0.00011 -0.00011 2.06490 R13 2.06732 0.00003 0.00000 0.00009 0.00009 2.06741 A1 1.98873 -0.00138 -0.00003 -0.00645 -0.00648 1.98225 A2 1.81251 0.00062 -0.00153 0.00454 0.00301 1.81553 A3 1.83028 0.00035 0.00152 -0.00220 -0.00070 1.82958 A4 1.95040 0.00045 -0.00083 0.00406 0.00323 1.95363 A5 1.96000 0.00007 0.00084 -0.00104 -0.00021 1.95979 A6 1.91258 -0.00007 0.00001 0.00122 0.00123 1.91381 A7 1.97605 -0.00097 -0.00015 -0.00642 -0.00658 1.96947 A8 1.88429 0.00066 -0.00061 0.00463 0.00402 1.88831 A9 1.88120 0.00009 0.00067 -0.00068 -0.00003 1.88117 A10 1.93729 0.00029 -0.00108 0.00244 0.00137 1.93866 A11 1.89731 0.00013 0.00133 -0.00176 -0.00044 1.89687 A12 1.88490 -0.00019 -0.00011 0.00208 0.00196 1.88686 A13 1.92727 0.00024 -0.00000 0.00165 0.00165 1.92892 A14 1.93612 -0.00025 -0.00001 -0.00155 -0.00157 1.93456 A15 1.94671 0.00000 0.00002 -0.00010 -0.00008 1.94663 A16 1.87988 0.00003 0.00001 0.00041 0.00042 1.88030 A17 1.88719 -0.00012 -0.00001 -0.00056 -0.00057 1.88662 A18 1.88444 0.00009 -0.00001 0.00017 0.00015 1.88459 A19 1.92614 0.00005 0.00001 0.00024 0.00025 1.92639 A20 1.95022 -0.00001 -0.00000 0.00005 0.00005 1.95027 A21 1.93950 0.00006 -0.00002 0.00032 0.00030 1.93980 A22 1.88174 -0.00001 0.00001 0.00003 0.00004 1.88178 A23 1.87879 -0.00007 0.00001 -0.00060 -0.00060 1.87819 A24 1.88485 -0.00002 -0.00000 -0.00008 -0.00008 1.88477 D1 -1.13209 0.00040 -0.01699 0.00644 -0.01056 -1.14265 D2 2.99915 0.00020 -0.01506 0.00426 -0.01081 2.98834 D3 0.96709 0.00003 -0.01497 -0.00023 -0.01519 0.95190 D4 3.10325 0.00022 -0.01440 0.00210 -0.01231 3.09094 D5 0.95130 0.00002 -0.01248 -0.00008 -0.01255 0.93875 D6 -1.08076 -0.00015 -0.01238 -0.00457 -0.01694 -1.09770 D7 0.94572 -0.00008 -0.01442 -0.00181 -0.01623 0.92949 D8 -1.20622 -0.00028 -0.01249 -0.00399 -0.01648 -1.22270 D9 3.04490 -0.00046 -0.01240 -0.00848 -0.02087 3.02403 D10 -3.12927 -0.00031 0.00118 -0.01358 -0.01239 3.14153 D11 -1.04643 -0.00028 0.00119 -0.01299 -0.01181 -1.05823 D12 1.05501 -0.00033 0.00118 -0.01391 -0.01274 1.04227 D13 -1.00681 0.00007 -0.00053 -0.01033 -0.01086 -1.01767 D14 1.07603 0.00011 -0.00052 -0.00975 -0.01027 1.06576 D15 -3.10572 0.00006 -0.00053 -0.01067 -0.01120 -3.11692 D16 1.06393 0.00010 -0.00047 -0.00743 -0.00790 1.05603 D17 -3.13641 0.00013 -0.00047 -0.00685 -0.00732 3.13946 D18 -1.03498 0.00008 -0.00048 -0.00777 -0.00825 -1.04322 D19 -3.09108 -0.00035 -0.00062 -0.01362 -0.01424 -3.10532 D20 -0.99748 -0.00034 -0.00061 -0.01338 -0.01399 -1.01147 D21 1.10919 -0.00033 -0.00062 -0.01322 -0.01385 1.09535 D22 1.01679 0.00021 0.00071 -0.01035 -0.00964 1.00715 D23 3.11039 0.00023 0.00073 -0.01012 -0.00939 3.10099 D24 -1.06612 0.00024 0.00071 -0.00996 -0.00925 -1.07537 D25 -1.06143 0.00000 -0.00022 -0.01091 -0.01113 -1.07256 D26 1.03217 0.00002 -0.00020 -0.01068 -0.01088 1.02129 D27 3.13884 0.00003 -0.00022 -0.01052 -0.01074 3.12811 Item Value Threshold Converged? Maximum Force 0.001380 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.030984 0.001800 NO RMS Displacement 0.011267 0.001200 NO Predicted change in Energy=-2.307586D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.005890 0.113654 0.002029 2 6 0 0.000245 -0.018895 1.988252 3 6 0 1.392526 -0.001952 2.603504 4 6 0 2.224237 -1.228519 2.224391 5 6 0 1.241651 0.113856 4.130047 6 1 0 2.223171 0.166180 4.606267 7 1 0 0.683660 1.009125 4.414884 8 1 0 0.719723 -0.754913 4.542019 9 1 0 3.213355 -1.177603 2.684874 10 1 0 1.742180 -2.148120 2.570767 11 1 0 2.356803 -1.304082 1.144530 12 1 0 1.906423 0.895272 2.243261 13 1 0 -0.594892 0.832474 2.307249 14 1 0 -0.535320 -0.941441 2.204312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 C 1.990649 0.000000 3 C 2.950220 1.522257 0.000000 4 C 3.414876 2.542654 1.529685 0.000000 5 C 4.309018 2.479112 1.538345 2.529618 0.000000 6 H 5.110587 3.439426 2.174695 2.760167 1.092202 7 H 4.553519 2.722577 2.192228 3.489798 1.092700 8 H 4.677123 2.753380 2.185739 2.803438 1.094025 9 H 4.376394 3.485966 2.168916 1.092241 2.764780 10 H 3.837804 2.811985 2.174711 1.094542 2.792565 11 H 2.973562 2.813705 2.180362 1.090589 3.488183 12 H 3.040735 2.129377 1.094933 2.147522 2.147672 13 H 2.488309 1.086636 2.175745 3.493143 2.685497 14 H 2.501237 1.088396 2.181418 2.774522 2.824842 6 7 8 9 10 6 H 0.000000 7 H 1.765581 0.000000 8 H 1.764340 1.768982 0.000000 9 H 2.545186 3.764847 3.137811 0.000000 10 H 3.119391 3.806499 2.621503 1.766148 0.000000 11 H 3.763396 4.341146 3.811109 1.767014 1.767573 12 H 2.493132 2.494807 3.068495 2.489961 3.065367 13 H 3.697420 2.471443 3.040100 4.322702 3.796748 14 H 3.821713 3.190181 2.659850 3.786724 2.603339 11 12 13 14 11 H 0.000000 12 H 2.499442 0.000000 13 H 3.824825 2.502922 0.000000 14 H 3.101455 3.055675 1.777898 0.000000 Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 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 35 0 1.497165 -0.003129 -0.045727 2 6 0 -0.308486 -0.723048 0.383251 3 6 0 -1.440277 0.013468 -0.319502 4 6 0 -1.580143 1.465417 0.141170 5 6 0 -2.742917 -0.769912 -0.082956 6 1 0 -3.574653 -0.290954 -0.604223 7 1 0 -2.668543 -1.797971 -0.445662 8 1 0 -2.994948 -0.804416 0.981083 9 1 0 -2.400983 1.956879 -0.385780 10 1 0 -1.795177 1.514836 1.213243 11 1 0 -0.668691 2.034306 -0.045922 12 1 0 -1.228441 0.005183 -1.393715 13 1 0 -0.254420 -1.765848 0.082548 14 1 0 -0.383973 -0.658052 1.467078 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4490689 1.3732569 1.2197725 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 326.2465297370 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 215 RedAO= T EigKep= 3.76D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726570/Gau-957.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000468 0.000179 0.000675 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) = -2732.05016659 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0013 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 35 0.000073042 -0.000058681 -0.000154028 2 6 -0.000193136 0.000179833 0.000010892 3 6 -0.000082929 0.000131586 0.000395460 4 6 0.000107869 -0.000078528 -0.000077982 5 6 0.000139133 0.000060013 -0.000097436 6 1 0.000011515 -0.000048831 -0.000012715 7 1 0.000003677 0.000002409 -0.000070541 8 1 -0.000009273 -0.000009948 -0.000000312 9 1 0.000048376 -0.000070147 -0.000087630 10 1 -0.000005523 0.000012633 0.000061398 11 1 0.000011302 0.000022175 0.000007507 12 1 -0.000005225 -0.000066933 0.000048324 13 1 -0.000117718 -0.000076249 0.000032793 14 1 0.000018890 0.000000670 -0.000055732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395460 RMS 0.000097305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266690 RMS 0.000085147 Search for a local minimum. Step number 3 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.76D-05 DEPred=-2.31D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 6.61D-02 DXNew= 8.4853D-01 1.9832D-01 Trust test= 1.20D+00 RLast= 6.61D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00237 0.00322 0.00440 0.03669 0.04687 Eigenvalues --- 0.05097 0.05365 0.05474 0.05518 0.05522 Eigenvalues --- 0.05589 0.05771 0.14439 0.15473 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16017 0.16804 0.16910 0.22321 0.29026 Eigenvalues --- 0.29571 0.31968 0.34194 0.34298 0.34357 Eigenvalues --- 0.34495 0.34551 0.34565 0.34975 0.35115 Eigenvalues --- 0.35209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-5.75756983D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53112 -0.55363 0.02251 Iteration 1 RMS(Cart)= 0.00513424 RMS(Int)= 0.00001609 Iteration 2 RMS(Cart)= 0.00001661 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.76178 0.00015 -0.00034 0.00159 0.00126 3.76304 R2 2.87665 0.00027 -0.00077 0.00179 0.00102 2.87767 R3 2.05344 0.00001 0.00001 0.00004 0.00005 2.05350 R4 2.05677 -0.00002 -0.00015 0.00006 -0.00009 2.05668 R5 2.89069 0.00020 -0.00018 0.00102 0.00085 2.89153 R6 2.90705 -0.00019 0.00081 -0.00156 -0.00076 2.90630 R7 2.06912 -0.00007 -0.00041 0.00009 -0.00031 2.06881 R8 2.06404 0.00000 -0.00006 0.00007 0.00001 2.06404 R9 2.06838 0.00001 -0.00013 0.00016 0.00003 2.06841 R10 2.06091 -0.00001 0.00055 -0.00051 0.00003 2.06095 R11 2.06396 0.00000 0.00005 -0.00003 0.00001 2.06398 R12 2.06490 -0.00002 -0.00006 -0.00001 -0.00007 2.06483 R13 2.06741 0.00001 0.00005 0.00000 0.00005 2.06746 A1 1.98225 -0.00021 -0.00344 0.00179 -0.00165 1.98059 A2 1.81553 0.00008 0.00177 -0.00064 0.00114 1.81667 A3 1.82958 0.00002 -0.00054 -0.00024 -0.00079 1.82879 A4 1.95363 0.00019 0.00181 0.00022 0.00203 1.95567 A5 1.95979 -0.00001 -0.00021 -0.00024 -0.00045 1.95934 A6 1.91381 -0.00008 0.00065 -0.00100 -0.00035 1.91346 A7 1.96947 -0.00015 -0.00348 0.00220 -0.00128 1.96819 A8 1.88831 0.00018 0.00220 -0.00019 0.00201 1.89032 A9 1.88117 0.00000 -0.00009 0.00005 -0.00005 1.88111 A10 1.93866 0.00001 0.00085 -0.00054 0.00032 1.93898 A11 1.89687 0.00003 -0.00038 -0.00006 -0.00045 1.89642 A12 1.88686 -0.00007 0.00106 -0.00160 -0.00054 1.88632 A13 1.92892 0.00017 0.00088 0.00057 0.00145 1.93036 A14 1.93456 -0.00007 -0.00083 0.00023 -0.00060 1.93396 A15 1.94663 -0.00004 -0.00005 -0.00030 -0.00035 1.94628 A16 1.88030 -0.00004 0.00022 -0.00037 -0.00015 1.88015 A17 1.88662 -0.00007 -0.00030 -0.00037 -0.00067 1.88595 A18 1.88459 0.00005 0.00008 0.00022 0.00030 1.88489 A19 1.92639 -0.00001 0.00013 -0.00016 -0.00003 1.92636 A20 1.95027 -0.00009 0.00003 -0.00074 -0.00071 1.94956 A21 1.93980 0.00001 0.00016 -0.00010 0.00006 1.93986 A22 1.88178 0.00006 0.00002 0.00052 0.00054 1.88232 A23 1.87819 -0.00000 -0.00032 0.00026 -0.00006 1.87814 A24 1.88477 0.00004 -0.00004 0.00028 0.00024 1.88501 D1 -1.14265 0.00010 -0.00370 -0.00027 -0.00397 -1.14662 D2 2.98834 0.00006 -0.00405 -0.00091 -0.00496 2.98338 D3 0.95190 0.00005 -0.00639 0.00104 -0.00535 0.94654 D4 3.09094 0.00001 -0.00492 -0.00082 -0.00573 3.08521 D5 0.93875 -0.00004 -0.00526 -0.00147 -0.00673 0.93202 D6 -1.09770 -0.00005 -0.00761 0.00049 -0.00712 -1.10481 D7 0.92949 -0.00003 -0.00700 0.00051 -0.00649 0.92300 D8 -1.22270 -0.00007 -0.00735 -0.00014 -0.00748 -1.23018 D9 3.02403 -0.00008 -0.00969 0.00182 -0.00787 3.01617 D10 3.14153 -0.00009 -0.00672 -0.00108 -0.00780 3.13373 D11 -1.05823 -0.00008 -0.00640 -0.00103 -0.00744 -1.06567 D12 1.04227 -0.00009 -0.00690 -0.00080 -0.00769 1.03458 D13 -1.01767 0.00004 -0.00571 -0.00016 -0.00587 -1.02353 D14 1.06576 0.00005 -0.00540 -0.00011 -0.00551 1.06025 D15 -3.11692 0.00005 -0.00589 0.00013 -0.00576 -3.12268 D16 1.05603 -0.00002 -0.00414 -0.00248 -0.00662 1.04941 D17 3.13946 -0.00001 -0.00383 -0.00243 -0.00626 3.13319 D18 -1.04322 -0.00001 -0.00433 -0.00219 -0.00652 -1.04974 D19 -3.10532 -0.00005 -0.00749 0.00119 -0.00630 -3.11161 D20 -1.01147 -0.00005 -0.00736 0.00126 -0.00611 -1.01758 D21 1.09535 -0.00005 -0.00728 0.00103 -0.00625 1.08910 D22 1.00715 0.00000 -0.00520 -0.00109 -0.00629 1.00086 D23 3.10099 0.00001 -0.00507 -0.00102 -0.00609 3.09490 D24 -1.07537 0.00001 -0.00499 -0.00125 -0.00624 -1.08161 D25 -1.07256 0.00001 -0.00589 0.00030 -0.00558 -1.07814 D26 1.02129 0.00001 -0.00576 0.00036 -0.00539 1.01589 D27 3.12811 0.00001 -0.00568 0.00014 -0.00554 3.12257 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.012740 0.001800 NO RMS Displacement 0.005135 0.001200 NO Predicted change in Energy=-2.879531D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.010447 0.120395 0.001227 2 6 0 -0.000355 -0.019977 1.987558 3 6 0 1.391686 -0.001815 2.604648 4 6 0 2.223766 -1.228548 2.225071 5 6 0 1.242078 0.114909 4.130842 6 1 0 2.224077 0.161523 4.606684 7 1 0 0.689202 1.013493 4.415072 8 1 0 0.715272 -0.750797 4.543122 9 1 0 3.215782 -1.175523 2.679044 10 1 0 1.744739 -2.147479 2.577429 11 1 0 2.350194 -1.307371 1.144689 12 1 0 1.905521 0.895115 2.244083 13 1 0 -0.600334 0.826980 2.309309 14 1 0 -0.532425 -0.945870 2.197611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 C 1.991314 0.000000 3 C 2.949671 1.522796 0.000000 4 C 3.415247 2.542395 1.530134 0.000000 5 C 4.309369 2.481028 1.537945 2.529932 0.000000 6 H 5.109998 3.441055 2.174328 2.757603 1.092209 7 H 4.554158 2.726972 2.191340 3.489662 1.092662 8 H 4.678094 2.752659 2.185450 2.806628 1.094050 9 H 4.373131 3.486685 2.170357 1.092245 2.769195 10 H 3.845496 2.814172 2.174686 1.094557 2.790011 11 H 2.969922 2.809428 2.180526 1.090606 3.488253 12 H 3.036757 2.129685 1.094768 2.147461 2.146797 13 H 2.489891 1.086663 2.177676 3.493971 2.686915 14 H 2.501146 1.088347 2.181542 2.770786 2.830459 6 7 8 9 10 6 H 0.000000 7 H 1.765903 0.000000 8 H 1.764330 1.769123 0.000000 9 H 2.546952 3.766854 3.147655 0.000000 10 H 3.111129 3.805632 2.621922 1.766067 0.000000 11 H 3.762839 4.340588 3.812098 1.766599 1.767795 12 H 2.494297 2.491313 3.067784 2.488678 3.065020 13 H 3.701090 2.476273 3.034819 4.325444 3.797192 14 H 3.824691 3.201345 2.663875 3.785971 2.602615 11 12 13 14 11 H 0.000000 12 H 2.501468 0.000000 13 H 3.823272 2.507629 0.000000 14 H 3.090117 3.055318 1.777664 0.000000 Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 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 35 0 1.497146 -0.003231 -0.046544 2 6 0 -0.308336 -0.722128 0.387913 3 6 0 -1.439949 0.012585 -0.318173 4 6 0 -1.580536 1.465240 0.141544 5 6 0 -2.743250 -0.770151 -0.085783 6 1 0 -3.574305 -0.287546 -0.604783 7 1 0 -2.669302 -1.796366 -0.453648 8 1 0 -2.995568 -0.809648 0.978041 9 1 0 -2.395260 1.959997 -0.391785 10 1 0 -1.804541 1.514418 1.211805 11 1 0 -0.666003 2.031749 -0.037674 12 1 0 -1.225433 0.004180 -1.391685 13 1 0 -0.254623 -1.767030 0.094433 14 1 0 -0.382639 -0.649942 1.471319 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4453699 1.3729678 1.2197802 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 326.2164953091 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 215 RedAO= T EigKep= 3.78D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726570/Gau-957.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000165 0.000084 0.000005 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.05016943 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0013 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 35 -0.000016883 0.000000284 0.000031094 2 6 0.000044499 -0.000020113 -0.000008547 3 6 0.000043699 0.000037123 0.000124728 4 6 -0.000024193 -0.000035895 -0.000077419 5 6 -0.000025627 -0.000009853 -0.000076561 6 1 -0.000007046 -0.000008993 -0.000013738 7 1 -0.000007631 -0.000002416 0.000001065 8 1 -0.000002445 -0.000000001 0.000029808 9 1 -0.000013143 0.000026284 0.000001968 10 1 0.000006237 -0.000007255 0.000019018 11 1 -0.000003890 0.000008848 0.000012402 12 1 0.000010775 0.000020905 -0.000015363 13 1 0.000016767 0.000002217 -0.000014946 14 1 -0.000021120 -0.000011133 -0.000013509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124728 RMS 0.000031598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057213 RMS 0.000017785 Search for a local minimum. Step number 4 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.84D-06 DEPred=-2.88D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 3.32D-02 DXNew= 8.4853D-01 9.9609D-02 Trust test= 9.88D-01 RLast= 3.32D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00227 0.00308 0.00444 0.03656 0.04717 Eigenvalues --- 0.05089 0.05372 0.05465 0.05506 0.05519 Eigenvalues --- 0.05588 0.05840 0.14560 0.15311 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16012 Eigenvalues --- 0.16317 0.16804 0.17144 0.22819 0.29173 Eigenvalues --- 0.29542 0.31994 0.34247 0.34315 0.34361 Eigenvalues --- 0.34496 0.34555 0.34573 0.34985 0.35194 Eigenvalues --- 0.35216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.96507952D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99555 0.06766 -0.07789 0.01468 Iteration 1 RMS(Cart)= 0.00055206 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.76304 -0.00003 -0.00004 -0.00011 -0.00015 3.76288 R2 2.87767 -0.00002 -0.00010 0.00007 -0.00003 2.87764 R3 2.05350 -0.00001 0.00000 -0.00003 -0.00003 2.05347 R4 2.05668 0.00002 -0.00002 0.00006 0.00004 2.05672 R5 2.89153 -0.00000 -0.00002 0.00004 0.00002 2.89155 R6 2.90630 -0.00006 0.00010 -0.00030 -0.00020 2.90610 R7 2.06881 0.00003 -0.00005 0.00011 0.00006 2.06887 R8 2.06404 -0.00001 -0.00001 -0.00002 -0.00002 2.06402 R9 2.06841 0.00001 -0.00002 0.00004 0.00003 2.06844 R10 2.06095 -0.00001 0.00006 -0.00010 -0.00004 2.06091 R11 2.06398 -0.00001 0.00001 -0.00004 -0.00003 2.06394 R12 2.06483 0.00000 -0.00001 0.00001 0.00001 2.06484 R13 2.06746 0.00001 0.00001 0.00003 0.00003 2.06749 A1 1.98059 0.00004 -0.00040 0.00050 0.00010 1.98069 A2 1.81667 -0.00002 0.00030 -0.00045 -0.00015 1.81652 A3 1.82879 -0.00003 -0.00015 0.00004 -0.00011 1.82868 A4 1.95567 -0.00002 0.00026 -0.00034 -0.00008 1.95559 A5 1.95934 0.00003 -0.00007 0.00026 0.00019 1.95952 A6 1.91346 0.00000 0.00008 -0.00005 0.00003 1.91349 A7 1.96819 -0.00003 -0.00040 0.00017 -0.00022 1.96796 A8 1.89032 -0.00002 0.00029 -0.00037 -0.00008 1.89024 A9 1.88111 0.00001 -0.00005 0.00001 -0.00004 1.88107 A10 1.93898 0.00004 0.00016 0.00004 0.00021 1.93918 A11 1.89642 -0.00001 -0.00012 0.00013 0.00000 1.89642 A12 1.88632 0.00000 0.00013 0.00001 0.00014 1.88646 A13 1.93036 -0.00004 0.00010 -0.00035 -0.00025 1.93011 A14 1.93396 0.00001 -0.00010 0.00017 0.00007 1.93403 A15 1.94628 -0.00000 -0.00001 0.00002 0.00001 1.94629 A16 1.88015 0.00001 0.00003 -0.00003 -0.00000 1.88015 A17 1.88595 0.00002 -0.00003 0.00005 0.00002 1.88596 A18 1.88489 0.00001 0.00001 0.00015 0.00016 1.88505 A19 1.92636 -0.00002 0.00002 -0.00015 -0.00013 1.92622 A20 1.94956 -0.00000 0.00001 -0.00004 -0.00004 1.94953 A21 1.93986 0.00004 0.00002 0.00023 0.00025 1.94011 A22 1.88232 0.00001 -0.00000 0.00004 0.00004 1.88236 A23 1.87814 -0.00001 -0.00004 -0.00003 -0.00007 1.87807 A24 1.88501 -0.00002 -0.00001 -0.00005 -0.00006 1.88495 D1 -1.14662 0.00001 0.00060 -0.00043 0.00017 -1.14645 D2 2.98338 -0.00001 0.00044 -0.00033 0.00011 2.98349 D3 0.94654 -0.00001 0.00016 -0.00015 0.00001 0.94655 D4 3.08521 0.00002 0.00030 0.00004 0.00035 3.08555 D5 0.93202 0.00000 0.00015 0.00014 0.00029 0.93232 D6 -1.10481 0.00000 -0.00013 0.00032 0.00019 -1.10463 D7 0.92300 0.00001 0.00006 0.00017 0.00023 0.92323 D8 -1.23018 -0.00000 -0.00009 0.00026 0.00017 -1.23001 D9 3.01617 -0.00000 -0.00038 0.00044 0.00007 3.01623 D10 3.13373 -0.00000 -0.00084 -0.00055 -0.00139 3.13234 D11 -1.06567 -0.00001 -0.00080 -0.00070 -0.00150 -1.06717 D12 1.03458 0.00001 -0.00086 -0.00039 -0.00125 1.03333 D13 -1.02353 -0.00002 -0.00062 -0.00088 -0.00150 -1.02503 D14 1.06025 -0.00002 -0.00059 -0.00103 -0.00162 1.05864 D15 -3.12268 -0.00001 -0.00064 -0.00072 -0.00136 -3.12404 D16 1.04941 0.00000 -0.00044 -0.00077 -0.00120 1.04821 D17 3.13319 -0.00000 -0.00040 -0.00092 -0.00132 3.13188 D18 -1.04974 0.00001 -0.00046 -0.00060 -0.00106 -1.05080 D19 -3.11161 -0.00001 -0.00083 0.00069 -0.00014 -3.11175 D20 -1.01758 -0.00001 -0.00081 0.00062 -0.00020 -1.01778 D21 1.08910 -0.00001 -0.00080 0.00068 -0.00012 1.08897 D22 1.00086 0.00001 -0.00063 0.00070 0.00007 1.00093 D23 3.09490 0.00001 -0.00062 0.00062 0.00000 3.09490 D24 -1.08161 0.00001 -0.00061 0.00069 0.00008 -1.08153 D25 -1.07814 -0.00000 -0.00066 0.00052 -0.00015 -1.07829 D26 1.01589 -0.00001 -0.00065 0.00044 -0.00021 1.01569 D27 3.12257 -0.00000 -0.00064 0.00050 -0.00014 3.12244 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002065 0.001800 NO RMS Displacement 0.000552 0.001200 YES Predicted change in Energy=-9.686842D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.010722 0.120400 0.001296 2 6 0 -0.000151 -0.019946 1.987546 3 6 0 1.391796 -0.001800 2.604816 4 6 0 2.223735 -1.228561 2.224978 5 6 0 1.241871 0.114766 4.130886 6 1 0 2.223818 0.161223 4.606813 7 1 0 0.689067 1.013417 4.415054 8 1 0 0.714915 -0.750847 4.543213 9 1 0 3.216156 -1.174842 2.677951 10 1 0 1.745407 -2.147457 2.578419 11 1 0 2.349124 -1.307858 1.144530 12 1 0 1.905670 0.895162 2.244287 13 1 0 -0.600024 0.827136 2.309116 14 1 0 -0.532455 -0.945758 2.197481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 C 1.991232 0.000000 3 C 2.949680 1.522783 0.000000 4 C 3.414950 2.542202 1.530144 0.000000 5 C 4.309208 2.480861 1.537841 2.530034 0.000000 6 H 5.109818 3.440845 2.174127 2.757650 1.092192 7 H 4.553997 2.726840 2.191223 3.489714 1.092665 8 H 4.678030 2.752629 2.185548 2.806948 1.094066 9 H 4.372293 3.486413 2.170177 1.092232 2.769822 10 H 3.846280 2.814676 2.174760 1.094572 2.789508 11 H 2.969011 2.808644 2.180527 1.090587 3.488294 12 H 3.036790 2.129670 1.094801 2.147496 2.146836 13 H 2.489683 1.086648 2.177595 3.493792 2.686800 14 H 2.500993 1.088369 2.181678 2.770797 2.830370 6 7 8 9 10 6 H 0.000000 7 H 1.765919 0.000000 8 H 1.764286 1.769102 0.000000 9 H 2.547609 3.767252 3.148838 0.000000 10 H 3.110186 3.805287 2.621611 1.766067 0.000000 11 H 3.763150 4.340557 3.812079 1.766584 1.767891 12 H 2.494276 2.491252 3.067948 2.488043 3.065104 13 H 3.700936 2.476172 3.034844 4.325180 3.797600 14 H 3.824568 3.201267 2.663903 3.786214 2.603430 11 12 13 14 11 H 0.000000 12 H 2.501883 0.000000 13 H 3.822555 2.507455 0.000000 14 H 3.089226 3.055427 1.777689 0.000000 Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 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 35 0 1.497071 -0.003267 -0.046523 2 6 0 -0.308390 -0.722069 0.387803 3 6 0 -1.440024 0.012617 -0.318246 4 6 0 -1.580240 1.465292 0.141555 5 6 0 -2.743176 -0.770110 -0.085674 6 1 0 -3.574232 -0.287409 -0.604548 7 1 0 -2.669248 -1.796285 -0.453662 8 1 0 -2.995537 -0.809791 0.978150 9 1 0 -2.394076 1.960410 -0.392766 10 1 0 -1.805577 1.514507 1.211550 11 1 0 -0.665216 2.031295 -0.036627 12 1 0 -1.225483 0.004215 -1.391788 13 1 0 -0.254604 -1.766893 0.094114 14 1 0 -0.382548 -0.650069 1.471253 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4454900 1.3730969 1.2198810 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 326.2274264954 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 215 RedAO= T EigKep= 3.77D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726570/Gau-957.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000008 0.000006 0.000020 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) = -2732.05016953 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 2.0013 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 35 -0.000010462 0.000003861 -0.000001796 2 6 0.000007323 -0.000003750 -0.000010454 3 6 -0.000001268 -0.000005134 0.000039407 4 6 0.000002277 -0.000013725 -0.000020074 5 6 -0.000003949 -0.000002793 -0.000035124 6 1 0.000001218 -0.000002278 0.000005894 7 1 -0.000001450 -0.000001401 0.000003595 8 1 0.000000750 0.000001380 0.000005372 9 1 0.000003313 0.000004926 0.000002491 10 1 0.000003436 0.000004686 0.000005472 11 1 -0.000002855 0.000006838 0.000005965 12 1 0.000002520 0.000003971 -0.000000587 13 1 0.000001619 0.000002556 -0.000000753 14 1 -0.000002472 0.000000866 0.000000591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039407 RMS 0.000009837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027066 RMS 0.000005917 Search for a local minimum. Step number 5 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.04D-07 DEPred=-9.69D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 4.21D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00218 0.00300 0.00409 0.03692 0.04732 Eigenvalues --- 0.05084 0.05377 0.05438 0.05518 0.05575 Eigenvalues --- 0.05651 0.05847 0.14574 0.15487 0.15732 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16012 Eigenvalues --- 0.16470 0.16822 0.17761 0.22643 0.28562 Eigenvalues --- 0.29508 0.32158 0.34200 0.34327 0.34382 Eigenvalues --- 0.34495 0.34559 0.34788 0.34990 0.35099 Eigenvalues --- 0.35497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.30858589D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34897 -0.29542 -0.07239 0.01813 0.00071 Iteration 1 RMS(Cart)= 0.00027098 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.76288 0.00000 0.00003 -0.00001 0.00001 3.76290 R2 2.87764 0.00001 0.00007 -0.00004 0.00003 2.87767 R3 2.05347 0.00000 -0.00001 0.00001 0.00000 2.05347 R4 2.05672 0.00000 0.00001 -0.00001 0.00000 2.05672 R5 2.89155 0.00000 0.00006 -0.00004 0.00002 2.89157 R6 2.90610 -0.00002 -0.00014 0.00004 -0.00010 2.90600 R7 2.06887 0.00000 0.00002 -0.00000 0.00002 2.06889 R8 2.06402 0.00000 -0.00001 0.00002 0.00001 2.06403 R9 2.06844 -0.00000 0.00002 -0.00003 -0.00001 2.06843 R10 2.06091 -0.00001 -0.00003 0.00001 -0.00003 2.06088 R11 2.06394 0.00000 -0.00001 0.00002 0.00001 2.06396 R12 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R13 2.06749 -0.00000 0.00001 -0.00001 0.00000 2.06749 A1 1.98069 0.00003 0.00007 0.00008 0.00015 1.98084 A2 1.81652 -0.00001 -0.00004 -0.00003 -0.00008 1.81645 A3 1.82868 -0.00001 -0.00007 0.00007 -0.00001 1.82867 A4 1.95559 -0.00001 0.00002 -0.00010 -0.00008 1.95551 A5 1.95952 -0.00000 0.00004 -0.00002 0.00003 1.95955 A6 1.91349 0.00000 -0.00003 0.00001 -0.00002 1.91348 A7 1.96796 0.00001 -0.00002 0.00006 0.00004 1.96800 A8 1.89024 -0.00001 0.00001 -0.00003 -0.00002 1.89022 A9 1.88107 -0.00000 -0.00002 -0.00003 -0.00004 1.88103 A10 1.93918 0.00000 0.00007 0.00000 0.00007 1.93925 A11 1.89642 -0.00000 -0.00002 -0.00003 -0.00005 1.89637 A12 1.88646 0.00000 -0.00002 0.00002 0.00001 1.88647 A13 1.93011 -0.00001 -0.00004 -0.00003 -0.00007 1.93005 A14 1.93403 -0.00000 0.00002 -0.00003 -0.00001 1.93402 A15 1.94629 -0.00001 -0.00001 -0.00002 -0.00003 1.94626 A16 1.88015 0.00000 -0.00002 0.00001 -0.00001 1.88014 A17 1.88596 0.00000 -0.00002 0.00004 0.00002 1.88599 A18 1.88505 0.00001 0.00007 0.00003 0.00009 1.88514 A19 1.92622 0.00000 -0.00005 0.00009 0.00003 1.92626 A20 1.94953 0.00000 -0.00005 0.00006 0.00001 1.94953 A21 1.94011 0.00001 0.00008 -0.00002 0.00007 1.94018 A22 1.88236 -0.00000 0.00004 -0.00006 -0.00002 1.88234 A23 1.87807 -0.00001 -0.00002 -0.00004 -0.00005 1.87802 A24 1.88495 -0.00000 -0.00001 -0.00004 -0.00005 1.88491 D1 -1.14645 -0.00000 0.00011 -0.00004 0.00006 -1.14639 D2 2.98349 -0.00000 0.00003 -0.00007 -0.00004 2.98346 D3 0.94655 -0.00000 0.00006 -0.00007 -0.00001 0.94654 D4 3.08555 0.00000 0.00010 0.00001 0.00011 3.08566 D5 0.93232 -0.00000 0.00002 -0.00001 0.00001 0.93233 D6 -1.10463 -0.00000 0.00005 -0.00001 0.00004 -1.10459 D7 0.92323 0.00001 0.00009 0.00009 0.00017 0.92340 D8 -1.23001 0.00000 0.00001 0.00006 0.00008 -1.22994 D9 3.01623 0.00000 0.00004 0.00006 0.00010 3.01633 D10 3.13234 -0.00000 -0.00067 0.00001 -0.00066 3.13168 D11 -1.06717 -0.00000 -0.00070 -0.00002 -0.00072 -1.06789 D12 1.03333 0.00000 -0.00061 -0.00002 -0.00063 1.03270 D13 -1.02503 -0.00000 -0.00063 0.00002 -0.00061 -1.02564 D14 1.05864 -0.00000 -0.00066 -0.00001 -0.00067 1.05797 D15 -3.12404 -0.00000 -0.00057 -0.00001 -0.00058 -3.12462 D16 1.04821 -0.00000 -0.00062 0.00003 -0.00060 1.04761 D17 3.13188 -0.00000 -0.00066 0.00000 -0.00065 3.13122 D18 -1.05080 0.00000 -0.00056 0.00000 -0.00056 -1.05137 D19 -3.11175 0.00000 -0.00011 -0.00000 -0.00012 -3.11187 D20 -1.01778 0.00000 -0.00013 0.00002 -0.00011 -1.01788 D21 1.08897 0.00000 -0.00011 -0.00000 -0.00012 1.08886 D22 1.00093 -0.00000 -0.00013 -0.00006 -0.00019 1.00074 D23 3.09490 -0.00000 -0.00015 -0.00004 -0.00019 3.09472 D24 -1.08153 -0.00000 -0.00014 -0.00006 -0.00019 -1.08172 D25 -1.07829 -0.00000 -0.00014 -0.00004 -0.00018 -1.07846 D26 1.01569 -0.00000 -0.00016 -0.00001 -0.00017 1.01552 D27 3.12244 -0.00000 -0.00014 -0.00004 -0.00018 3.12226 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000970 0.001800 YES RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-1.152595D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9912 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5228 -DE/DX = 0.0 ! ! R3 R(2,13) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,14) 1.0884 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5301 -DE/DX = 0.0 ! ! R6 R(3,5) 1.5378 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0948 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0922 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0946 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0906 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0922 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0927 -DE/DX = 0.0 ! ! R13 R(5,8) 1.0941 -DE/DX = 0.0 ! ! A1 A(1,2,3) 113.4852 -DE/DX = 0.0 ! ! A2 A(1,2,13) 104.079 -DE/DX = 0.0 ! ! A3 A(1,2,14) 104.7755 -DE/DX = 0.0 ! ! A4 A(3,2,13) 112.0468 -DE/DX = 0.0 ! ! A5 A(3,2,14) 112.2724 -DE/DX = 0.0 ! ! A6 A(13,2,14) 109.6352 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.756 -DE/DX = 0.0 ! ! A8 A(2,3,5) 108.303 -DE/DX = 0.0 ! ! A9 A(2,3,12) 107.7776 -DE/DX = 0.0 ! ! A10 A(4,3,5) 111.1071 -DE/DX = 0.0 ! ! A11 A(4,3,12) 108.6571 -DE/DX = 0.0 ! ! A12 A(5,3,12) 108.0862 -DE/DX = 0.0 ! ! A13 A(3,4,9) 110.5873 -DE/DX = 0.0 ! ! A14 A(3,4,10) 110.8118 -DE/DX = 0.0 ! ! A15 A(3,4,11) 111.5143 -DE/DX = 0.0 ! ! A16 A(9,4,10) 107.7245 -DE/DX = 0.0 ! ! A17 A(9,4,11) 108.0578 -DE/DX = 0.0 ! ! A18 A(10,4,11) 108.0052 -DE/DX = 0.0 ! ! A19 A(3,5,6) 110.3645 -DE/DX = 0.0 ! ! A20 A(3,5,7) 111.6996 -DE/DX = 0.0 ! ! A21 A(3,5,8) 111.1601 -DE/DX = 0.0 ! ! A22 A(6,5,7) 107.8513 -DE/DX = 0.0 ! ! A23 A(6,5,8) 107.6054 -DE/DX = 0.0 ! ! A24 A(7,5,8) 107.9999 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -65.6869 -DE/DX = 0.0 ! ! D2 D(1,2,3,5) 170.9416 -DE/DX = 0.0 ! ! D3 D(1,2,3,12) 54.2334 -DE/DX = 0.0 ! ! D4 D(13,2,3,4) 176.7892 -DE/DX = 0.0 ! ! D5 D(13,2,3,5) 53.4178 -DE/DX = 0.0 ! ! D6 D(13,2,3,12) -63.2904 -DE/DX = 0.0 ! ! D7 D(14,2,3,4) 52.897 -DE/DX = 0.0 ! ! D8 D(14,2,3,5) -70.4745 -DE/DX = 0.0 ! ! D9 D(14,2,3,12) 172.8173 -DE/DX = 0.0 ! ! D10 D(2,3,4,9) 179.47 -DE/DX = 0.0 ! ! D11 D(2,3,4,10) -61.1445 -DE/DX = 0.0 ! ! D12 D(2,3,4,11) 59.2055 -DE/DX = 0.0 ! ! D13 D(5,3,4,9) -58.73 -DE/DX = 0.0 ! ! D14 D(5,3,4,10) 60.6556 -DE/DX = 0.0 ! ! D15 D(5,3,4,11) -178.9944 -DE/DX = 0.0 ! ! D16 D(12,3,4,9) 60.0578 -DE/DX = 0.0 ! ! D17 D(12,3,4,10) 179.4433 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) -60.2066 -DE/DX = 0.0 ! ! D19 D(2,3,5,6) -178.2901 -DE/DX = 0.0 ! ! D20 D(2,3,5,7) -58.3142 -DE/DX = 0.0 ! ! D21 D(2,3,5,8) 62.3936 -DE/DX = 0.0 ! ! D22 D(4,3,5,6) 57.3491 -DE/DX = 0.0 ! ! D23 D(4,3,5,7) 177.325 -DE/DX = 0.0 ! ! D24 D(4,3,5,8) -61.9672 -DE/DX = 0.0 ! ! D25 D(12,3,5,6) -61.7813 -DE/DX = 0.0 ! ! D26 D(12,3,5,7) 58.1946 -DE/DX = 0.0 ! ! D27 D(12,3,5,8) 178.9025 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.010722 0.120400 0.001296 2 6 0 -0.000151 -0.019946 1.987546 3 6 0 1.391796 -0.001800 2.604816 4 6 0 2.223735 -1.228561 2.224978 5 6 0 1.241871 0.114766 4.130886 6 1 0 2.223818 0.161223 4.606813 7 1 0 0.689067 1.013417 4.415054 8 1 0 0.714915 -0.750847 4.543213 9 1 0 3.216156 -1.174842 2.677951 10 1 0 1.745407 -2.147457 2.578419 11 1 0 2.349124 -1.307858 1.144530 12 1 0 1.905670 0.895162 2.244287 13 1 0 -0.600024 0.827136 2.309116 14 1 0 -0.532455 -0.945758 2.197481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 C 1.991232 0.000000 3 C 2.949680 1.522783 0.000000 4 C 3.414950 2.542202 1.530144 0.000000 5 C 4.309208 2.480861 1.537841 2.530034 0.000000 6 H 5.109818 3.440845 2.174127 2.757650 1.092192 7 H 4.553997 2.726840 2.191223 3.489714 1.092665 8 H 4.678030 2.752629 2.185548 2.806948 1.094066 9 H 4.372293 3.486413 2.170177 1.092232 2.769822 10 H 3.846280 2.814676 2.174760 1.094572 2.789508 11 H 2.969011 2.808644 2.180527 1.090587 3.488294 12 H 3.036790 2.129670 1.094801 2.147496 2.146836 13 H 2.489683 1.086648 2.177595 3.493792 2.686800 14 H 2.500993 1.088369 2.181678 2.770797 2.830370 6 7 8 9 10 6 H 0.000000 7 H 1.765919 0.000000 8 H 1.764286 1.769102 0.000000 9 H 2.547609 3.767252 3.148838 0.000000 10 H 3.110186 3.805287 2.621611 1.766067 0.000000 11 H 3.763150 4.340557 3.812079 1.766584 1.767891 12 H 2.494276 2.491252 3.067948 2.488043 3.065104 13 H 3.700936 2.476172 3.034844 4.325180 3.797600 14 H 3.824568 3.201267 2.663903 3.786214 2.603430 11 12 13 14 11 H 0.000000 12 H 2.501883 0.000000 13 H 3.822555 2.507455 0.000000 14 H 3.089226 3.055427 1.777689 0.000000 Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 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 35 0 1.497071 -0.003267 -0.046523 2 6 0 -0.308390 -0.722069 0.387803 3 6 0 -1.440024 0.012617 -0.318246 4 6 0 -1.580240 1.465292 0.141555 5 6 0 -2.743176 -0.770110 -0.085674 6 1 0 -3.574232 -0.287409 -0.604548 7 1 0 -2.669248 -1.796285 -0.453662 8 1 0 -2.995537 -0.809791 0.978150 9 1 0 -2.394076 1.960410 -0.392766 10 1 0 -1.805577 1.514507 1.211550 11 1 0 -0.665216 2.031295 -0.036627 12 1 0 -1.225483 0.004215 -1.391788 13 1 0 -0.254604 -1.766893 0.094114 14 1 0 -0.382548 -0.650069 1.471253 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4454900 1.3730969 1.2198810 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.80197 -62.45639 -56.27612 -56.27232 -56.27227 Alpha occ. eigenvalues -- -10.22731 -10.19289 -10.17311 -10.16412 -8.67499 Alpha occ. eigenvalues -- -6.50581 -6.49364 -6.49347 -2.61608 -2.61265 Alpha occ. eigenvalues -- -2.61251 -2.60284 -2.60284 -0.83810 -0.77443 Alpha occ. eigenvalues -- -0.69821 -0.67285 -0.58000 -0.48722 -0.45521 Alpha occ. eigenvalues -- -0.44592 -0.41454 -0.39846 -0.37628 -0.36057 Alpha occ. eigenvalues -- -0.34806 -0.34083 -0.27847 -0.27684 Alpha virt. eigenvalues -- -0.02277 0.00229 0.02131 0.02361 0.02679 Alpha virt. eigenvalues -- 0.05098 0.05275 0.05720 0.06097 0.06560 Alpha virt. eigenvalues -- 0.07620 0.08456 0.09128 0.09284 0.10245 Alpha virt. eigenvalues -- 0.10938 0.11196 0.13589 0.14034 0.15596 Alpha virt. eigenvalues -- 0.16589 0.18588 0.18923 0.19549 0.19809 Alpha virt. eigenvalues -- 0.21604 0.22727 0.23167 0.24137 0.25850 Alpha virt. eigenvalues -- 0.26191 0.27800 0.32647 0.34221 0.34537 Alpha virt. eigenvalues -- 0.35485 0.36112 0.37743 0.39167 0.40077 Alpha virt. eigenvalues -- 0.41290 0.43654 0.44639 0.46277 0.46824 Alpha virt. eigenvalues -- 0.49834 0.52124 0.52802 0.55035 0.55267 Alpha virt. eigenvalues -- 0.56413 0.59385 0.60591 0.60781 0.61437 Alpha virt. eigenvalues -- 0.63095 0.64352 0.66542 0.67875 0.70089 Alpha virt. eigenvalues -- 0.71774 0.72851 0.75019 0.76833 0.78655 Alpha virt. eigenvalues -- 0.84773 0.86603 0.88438 0.90491 0.92546 Alpha virt. eigenvalues -- 0.94202 1.02503 1.05061 1.06076 1.08361 Alpha virt. eigenvalues -- 1.14603 1.15844 1.18320 1.19880 1.24633 Alpha virt. eigenvalues -- 1.25882 1.28396 1.31935 1.32524 1.36170 Alpha virt. eigenvalues -- 1.39968 1.46409 1.47523 1.48079 1.63699 Alpha virt. eigenvalues -- 1.72495 1.74387 1.77496 1.82524 1.85436 Alpha virt. eigenvalues -- 1.85999 1.88100 1.89743 1.90647 1.92668 Alpha virt. eigenvalues -- 1.95948 1.96073 1.98008 2.04097 2.07304 Alpha virt. eigenvalues -- 2.10659 2.15049 2.18271 2.20077 2.22220 Alpha virt. eigenvalues -- 2.22956 2.24860 2.26859 2.29287 2.33717 Alpha virt. eigenvalues -- 2.34914 2.36801 2.37964 2.39060 2.43769 Alpha virt. eigenvalues -- 2.46214 2.50856 2.63854 2.66437 2.68265 Alpha virt. eigenvalues -- 2.69932 2.72147 2.78941 2.83114 2.83642 Alpha virt. eigenvalues -- 2.87535 2.99989 3.04535 3.06092 3.21501 Alpha virt. eigenvalues -- 3.22433 3.24602 3.27821 3.28971 3.32892 Alpha virt. eigenvalues -- 3.42339 3.44122 3.45102 3.47206 3.49834 Alpha virt. eigenvalues -- 3.53585 3.58240 3.58762 3.60114 3.64429 Alpha virt. eigenvalues -- 3.70558 3.73934 3.75613 3.78590 3.92258 Alpha virt. eigenvalues -- 4.17552 4.20875 4.23486 4.25870 4.27574 Alpha virt. eigenvalues -- 4.35455 4.45936 4.51066 6.22643 6.22841 Alpha virt. eigenvalues -- 6.28621 6.31641 6.37041 6.81237 7.58143 Alpha virt. eigenvalues -- 7.60408 7.75056 23.82249 23.88966 24.01059 Alpha virt. eigenvalues -- 24.02453 48.03273 289.78995 289.81311 289.99494 Alpha virt. eigenvalues -- 1020.84860 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 34.966012 0.233394 -0.001116 -0.033500 -0.006518 -0.001241 2 C 0.233394 5.191039 0.179295 -0.037297 -0.005891 0.021864 3 C -0.001116 0.179295 4.920912 0.253104 0.211573 -0.054049 4 C -0.033500 -0.037297 0.253104 5.147835 -0.064377 -0.007038 5 C -0.006518 -0.005891 0.211573 -0.064377 5.193361 0.416054 6 H -0.001241 0.021864 -0.054049 -0.007038 0.416054 0.561631 7 H -0.000902 -0.008244 -0.048726 0.020324 0.412235 -0.024620 8 H 0.001777 -0.024631 0.014012 -0.021765 0.403107 -0.031134 9 H -0.000169 0.025715 -0.046605 0.404732 -0.008107 0.003272 10 H 0.002243 -0.029308 0.001393 0.420260 -0.023295 -0.000471 11 H 0.005230 -0.011594 -0.027231 0.404310 0.016709 0.000025 12 H 0.001576 -0.056404 0.475612 -0.052129 -0.060391 -0.006558 13 H -0.045660 0.423724 -0.070609 0.021070 0.004507 0.000155 14 H -0.035472 0.409509 0.014581 -0.028988 -0.025019 -0.000405 7 8 9 10 11 12 1 Br -0.000902 0.001777 -0.000169 0.002243 0.005230 0.001576 2 C -0.008244 -0.024631 0.025715 -0.029308 -0.011594 -0.056404 3 C -0.048726 0.014012 -0.046605 0.001393 -0.027231 0.475612 4 C 0.020324 -0.021765 0.404732 0.420260 0.404310 -0.052129 5 C 0.412235 0.403107 -0.008107 -0.023295 0.016709 -0.060391 6 H -0.024620 -0.031134 0.003272 -0.000471 0.000025 -0.006558 7 H 0.568839 -0.032967 0.000146 -0.000270 -0.000346 -0.007182 8 H -0.032967 0.557491 -0.000456 0.003506 -0.000228 0.007662 9 H 0.000146 -0.000456 0.572156 -0.032634 -0.023948 -0.007207 10 H -0.000270 0.003506 -0.032634 0.562988 -0.029711 0.007601 11 H -0.000346 -0.000228 -0.023948 -0.029711 0.535870 -0.005466 12 H -0.007182 0.007662 -0.007207 0.007601 -0.005466 0.616612 13 H 0.004410 -0.000479 -0.000255 -0.000123 0.000092 -0.006977 14 H -0.000558 0.002939 -0.000366 0.003629 -0.000295 0.007657 13 14 1 Br -0.045660 -0.035472 2 C 0.423724 0.409509 3 C -0.070609 0.014581 4 C 0.021070 -0.028988 5 C 0.004507 -0.025019 6 H 0.000155 -0.000405 7 H 0.004410 -0.000558 8 H -0.000479 0.002939 9 H -0.000255 -0.000366 10 H -0.000123 0.003629 11 H 0.000092 -0.000295 12 H -0.006977 0.007657 13 H 0.560218 -0.038094 14 H -0.038094 0.541076 Mulliken charges: 1 1 Br -0.085654 2 C -0.311171 3 C 0.177853 4 C -0.426543 5 C -0.463948 6 H 0.122515 7 H 0.117861 8 H 0.121165 9 H 0.113726 10 H 0.114192 11 H 0.136582 12 H 0.085595 13 H 0.148019 14 H 0.149807 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.085654 2 C -0.013345 3 C 0.263448 4 C -0.062043 5 C -0.102406 Electronic spatial extent (au): = 952.4313 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2590 Y= -0.5634 Z= 0.2328 Tot= 2.3398 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7650 YY= -45.5269 ZZ= -45.7702 XY= 0.6513 XZ= 0.0012 YZ= -0.4073 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7443 YY= 0.4938 ZZ= 0.2505 XY= 0.6513 XZ= 0.0012 YZ= -0.4073 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 46.5237 YYY= -3.3880 ZZZ= 0.4137 XYY= 15.1863 XXY= 3.3971 XXZ= -3.4254 XZZ= 13.2432 YZZ= -0.4458 YYZ= -1.5541 XYZ= 0.0187 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -861.6004 YYYY= -237.1557 ZZZZ= -93.4346 XXXY= 0.2094 XXXZ= 0.5164 YYYX= 2.7888 YYYZ= 0.3369 ZZZX= -3.8005 ZZZY= -0.9313 XXYY= -188.4048 XXZZ= -161.3365 YYZZ= -57.2418 XXYZ= -2.8537 YYXZ= 1.2865 ZZXY= -0.2605 N-N= 3.262274264954D+02 E-N=-7.171265293211D+03 KE= 2.728433255690D+03 B after Tr= -0.021934 -0.192101 0.000289 Rot= 0.999895 0.012869 -0.002027 -0.006296 Ang= 1.66 deg. Final structure in terms of initial Z-matrix: Br C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,3,B4,2,A3,4,D2,0 H,5,B5,3,A4,4,D3,0 H,5,B6,3,A5,6,D4,0 H,5,B7,3,A6,6,D5,0 H,4,B8,3,A7,8,D6,0 H,4,B9,3,A8,9,D7,0 H,4,B10,3,A9,9,D8,0 H,3,B11,2,A10,4,D9,0 H,2,B12,1,A11,3,D10,0 H,2,B13,1,A12,3,D11,0 Variables: B1=1.99123184 B2=1.52278261 B3=1.53014416 B4=1.53784145 B5=1.09219234 B6=1.09266535 B7=1.09406637 B8=1.09223177 B9=1.09457206 B10=1.09058663 B11=1.0948012 B12=1.08664756 B13=1.08836909 A1=113.48515985 A2=112.75599374 A3=108.30303702 A4=110.36452179 A5=111.69959034 A6=111.16012446 A7=110.58733855 A8=110.81183839 A9=111.51434515 A10=107.77762809 A11=104.07897357 A12=104.77554628 D1=-65.68689237 D2=-123.37148727 D3=57.3490831 D4=119.9758838 D5=-119.31624697 D6=-83.23429493 D7=119.38554973 D8=-120.26442404 D9=119.92033911 D10=122.06699519 D11=-122.81830524 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-311+G(2d,p)\C4H9Br1\BESSELMAN\07-Se p-2022\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C4H9Br 1- bromo-2-methylpropane\\0,1\Br,0.0107220369,0.1204003296,0.0012959401\C ,-0.0001505293,-0.0199463637,1.9875458809\C,1.3917960236,-0.0018001003 ,2.6048159932\C,2.2237349716,-1.2285609444,2.2249784564\C,1.2418706591 ,0.1147661894,4.1308864443\H,2.2238178429,0.1612227985,4.6068125105\H, 0.6890665528,1.0134174295,4.4150538959\H,0.7149148843,-0.7508468047,4. 5432127322\H,3.2161563306,-1.1748418165,2.6779512391\H,1.7454066714,-2 .1474568269,2.5784192473\H,2.3491235966,-1.3078582482,1.1445300143\H,1 .9056702666,0.8951624883,2.24428716\H,-0.6000236603,0.8271355097,2.309 1161794\H,-0.5324549821,-0.9457575296,2.1974814174\\Version=ES64L-G16R evC.01\State=1-A\HF=-2732.0501695\RMSD=5.459e-09\RMSF=9.837e-06\Dipole =0.1580945,-0.046643,0.9056818\Quadrupole=0.1107995,-0.1092642,-0.0015 353,0.1905112,-0.661685,0.2788643\PG=C01 [X(C4H9Br1)]\\@ The archive entry for this job was punched. DEPRESSION IS WAITING FOR YOUR SHIP TO COME IN, AND FINDING OUT IT'S THE TITANIC. Job cpu time: 0 days 0 hours 25 minutes 21.2 seconds. Elapsed time: 0 days 0 hours 2 minutes 8.4 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 7 08:10:30 2022. 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-13362/726570/Gau-957.chk" ------------------------------ C4H9Br 1-bromo-2-methylpropane ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). Br,0,0.0107220369,0.1204003296,0.0012959401 C,0,-0.0001505293,-0.0199463637,1.9875458809 C,0,1.3917960236,-0.0018001003,2.6048159932 C,0,2.2237349716,-1.2285609444,2.2249784564 C,0,1.2418706591,0.1147661894,4.1308864443 H,0,2.2238178429,0.1612227985,4.6068125105 H,0,0.6890665528,1.0134174295,4.4150538959 H,0,0.7149148843,-0.7508468047,4.5432127322 H,0,3.2161563306,-1.1748418165,2.6779512391 H,0,1.7454066714,-2.1474568269,2.5784192473 H,0,2.3491235966,-1.3078582482,1.1445300143 H,0,1.9056702666,0.8951624883,2.24428716 H,0,-0.6000236603,0.8271355097,2.3091161794 H,0,-0.5324549821,-0.9457575296,2.1974814174 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9912 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.5228 calculate D2E/DX2 analytically ! ! R3 R(2,13) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,14) 1.0884 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.5301 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.5378 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.0948 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0922 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0946 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0906 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.0922 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0927 calculate D2E/DX2 analytically ! ! R13 R(5,8) 1.0941 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 113.4852 calculate D2E/DX2 analytically ! ! A2 A(1,2,13) 104.079 calculate D2E/DX2 analytically ! ! A3 A(1,2,14) 104.7755 calculate D2E/DX2 analytically ! ! A4 A(3,2,13) 112.0468 calculate D2E/DX2 analytically ! ! A5 A(3,2,14) 112.2724 calculate D2E/DX2 analytically ! ! A6 A(13,2,14) 109.6352 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 112.756 calculate D2E/DX2 analytically ! ! A8 A(2,3,5) 108.303 calculate D2E/DX2 analytically ! ! A9 A(2,3,12) 107.7776 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 111.1071 calculate D2E/DX2 analytically ! ! A11 A(4,3,12) 108.6571 calculate D2E/DX2 analytically ! ! A12 A(5,3,12) 108.0862 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 110.5873 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 110.8118 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 111.5143 calculate D2E/DX2 analytically ! ! A16 A(9,4,10) 107.7245 calculate D2E/DX2 analytically ! ! A17 A(9,4,11) 108.0578 calculate D2E/DX2 analytically ! ! A18 A(10,4,11) 108.0052 calculate D2E/DX2 analytically ! ! A19 A(3,5,6) 110.3645 calculate D2E/DX2 analytically ! ! A20 A(3,5,7) 111.6996 calculate D2E/DX2 analytically ! ! A21 A(3,5,8) 111.1601 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 107.8513 calculate D2E/DX2 analytically ! ! A23 A(6,5,8) 107.6054 calculate D2E/DX2 analytically ! ! A24 A(7,5,8) 107.9999 calculate D2E/DX2 analytically ! ! D1 D(1,2,3,4) -65.6869 calculate D2E/DX2 analytically ! ! D2 D(1,2,3,5) 170.9416 calculate D2E/DX2 analytically ! ! D3 D(1,2,3,12) 54.2334 calculate D2E/DX2 analytically ! ! D4 D(13,2,3,4) 176.7892 calculate D2E/DX2 analytically ! ! D5 D(13,2,3,5) 53.4178 calculate D2E/DX2 analytically ! ! D6 D(13,2,3,12) -63.2904 calculate D2E/DX2 analytically ! ! D7 D(14,2,3,4) 52.897 calculate D2E/DX2 analytically ! ! D8 D(14,2,3,5) -70.4745 calculate D2E/DX2 analytically ! ! D9 D(14,2,3,12) 172.8173 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,9) 179.47 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,10) -61.1445 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,11) 59.2055 calculate D2E/DX2 analytically ! ! D13 D(5,3,4,9) -58.73 calculate D2E/DX2 analytically ! ! D14 D(5,3,4,10) 60.6556 calculate D2E/DX2 analytically ! ! D15 D(5,3,4,11) -178.9944 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,9) 60.0578 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,10) 179.4433 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,11) -60.2066 calculate D2E/DX2 analytically ! ! D19 D(2,3,5,6) -178.2901 calculate D2E/DX2 analytically ! ! D20 D(2,3,5,7) -58.3142 calculate D2E/DX2 analytically ! ! D21 D(2,3,5,8) 62.3936 calculate D2E/DX2 analytically ! ! D22 D(4,3,5,6) 57.3491 calculate D2E/DX2 analytically ! ! D23 D(4,3,5,7) 177.325 calculate D2E/DX2 analytically ! ! D24 D(4,3,5,8) -61.9672 calculate D2E/DX2 analytically ! ! D25 D(12,3,5,6) -61.7813 calculate D2E/DX2 analytically ! ! D26 D(12,3,5,7) 58.1946 calculate D2E/DX2 analytically ! ! D27 D(12,3,5,8) 178.9025 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 35 0 0.010722 0.120400 0.001296 2 6 0 -0.000151 -0.019946 1.987546 3 6 0 1.391796 -0.001800 2.604816 4 6 0 2.223735 -1.228561 2.224978 5 6 0 1.241871 0.114766 4.130886 6 1 0 2.223818 0.161223 4.606813 7 1 0 0.689067 1.013417 4.415054 8 1 0 0.714915 -0.750847 4.543213 9 1 0 3.216156 -1.174842 2.677951 10 1 0 1.745407 -2.147457 2.578419 11 1 0 2.349124 -1.307858 1.144530 12 1 0 1.905670 0.895162 2.244287 13 1 0 -0.600024 0.827136 2.309116 14 1 0 -0.532455 -0.945758 2.197481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 C 1.991232 0.000000 3 C 2.949680 1.522783 0.000000 4 C 3.414950 2.542202 1.530144 0.000000 5 C 4.309208 2.480861 1.537841 2.530034 0.000000 6 H 5.109818 3.440845 2.174127 2.757650 1.092192 7 H 4.553997 2.726840 2.191223 3.489714 1.092665 8 H 4.678030 2.752629 2.185548 2.806948 1.094066 9 H 4.372293 3.486413 2.170177 1.092232 2.769822 10 H 3.846280 2.814676 2.174760 1.094572 2.789508 11 H 2.969011 2.808644 2.180527 1.090587 3.488294 12 H 3.036790 2.129670 1.094801 2.147496 2.146836 13 H 2.489683 1.086648 2.177595 3.493792 2.686800 14 H 2.500993 1.088369 2.181678 2.770797 2.830370 6 7 8 9 10 6 H 0.000000 7 H 1.765919 0.000000 8 H 1.764286 1.769102 0.000000 9 H 2.547609 3.767252 3.148838 0.000000 10 H 3.110186 3.805287 2.621611 1.766067 0.000000 11 H 3.763150 4.340557 3.812079 1.766584 1.767891 12 H 2.494276 2.491252 3.067948 2.488043 3.065104 13 H 3.700936 2.476172 3.034844 4.325180 3.797600 14 H 3.824568 3.201267 2.663903 3.786214 2.603430 11 12 13 14 11 H 0.000000 12 H 2.501883 0.000000 13 H 3.822555 2.507455 0.000000 14 H 3.089226 3.055427 1.777689 0.000000 Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 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 35 0 1.497071 -0.003267 -0.046523 2 6 0 -0.308390 -0.722069 0.387803 3 6 0 -1.440024 0.012617 -0.318246 4 6 0 -1.580240 1.465292 0.141555 5 6 0 -2.743176 -0.770110 -0.085674 6 1 0 -3.574232 -0.287409 -0.604548 7 1 0 -2.669248 -1.796285 -0.453662 8 1 0 -2.995537 -0.809791 0.978150 9 1 0 -2.394076 1.960410 -0.392766 10 1 0 -1.805577 1.514507 1.211550 11 1 0 -0.665216 2.031295 -0.036627 12 1 0 -1.225483 0.004215 -1.391788 13 1 0 -0.254604 -1.766893 0.094114 14 1 0 -0.382548 -0.650069 1.471253 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4454900 1.3730969 1.2198810 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 326.2274264954 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 215 RedAO= T EigKep= 3.77D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726570/Gau-957.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) = -2732.05016953 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 215 NOA= 34 NOB= 34 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.46137585D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=282235415. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.37D-14 2.22D-09 XBig12= 6.73D+01 3.81D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.37D-14 2.22D-09 XBig12= 8.17D+00 5.67D-01. 42 vectors produced by pass 2 Test12= 1.37D-14 2.22D-09 XBig12= 1.80D-01 6.97D-02. 42 vectors produced by pass 3 Test12= 1.37D-14 2.22D-09 XBig12= 1.15D-03 3.30D-03. 42 vectors produced by pass 4 Test12= 1.37D-14 2.22D-09 XBig12= 2.39D-06 1.72D-04. 20 vectors produced by pass 5 Test12= 1.37D-14 2.22D-09 XBig12= 2.66D-09 4.84D-06. 4 vectors produced by pass 6 Test12= 1.37D-14 2.22D-09 XBig12= 2.98D-12 2.06D-07. 3 vectors produced by pass 7 Test12= 1.37D-14 2.22D-09 XBig12= 6.87D-15 9.41D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 237 with 45 vectors. Isotropic polarizability for W= 0.000000 72.25 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.80197 -62.45639 -56.27612 -56.27232 -56.27227 Alpha occ. eigenvalues -- -10.22731 -10.19289 -10.17311 -10.16412 -8.67499 Alpha occ. eigenvalues -- -6.50581 -6.49364 -6.49347 -2.61608 -2.61265 Alpha occ. eigenvalues -- -2.61251 -2.60284 -2.60284 -0.83810 -0.77443 Alpha occ. eigenvalues -- -0.69821 -0.67285 -0.58000 -0.48722 -0.45521 Alpha occ. eigenvalues -- -0.44592 -0.41454 -0.39846 -0.37628 -0.36057 Alpha occ. eigenvalues -- -0.34806 -0.34083 -0.27847 -0.27684 Alpha virt. eigenvalues -- -0.02277 0.00229 0.02131 0.02361 0.02679 Alpha virt. eigenvalues -- 0.05098 0.05275 0.05720 0.06097 0.06560 Alpha virt. eigenvalues -- 0.07620 0.08456 0.09128 0.09284 0.10245 Alpha virt. eigenvalues -- 0.10938 0.11196 0.13589 0.14034 0.15596 Alpha virt. eigenvalues -- 0.16589 0.18588 0.18923 0.19549 0.19809 Alpha virt. eigenvalues -- 0.21604 0.22727 0.23167 0.24137 0.25850 Alpha virt. eigenvalues -- 0.26191 0.27800 0.32647 0.34221 0.34537 Alpha virt. eigenvalues -- 0.35485 0.36112 0.37743 0.39167 0.40077 Alpha virt. eigenvalues -- 0.41290 0.43654 0.44639 0.46277 0.46824 Alpha virt. eigenvalues -- 0.49834 0.52124 0.52802 0.55035 0.55267 Alpha virt. eigenvalues -- 0.56413 0.59385 0.60591 0.60781 0.61437 Alpha virt. eigenvalues -- 0.63095 0.64352 0.66542 0.67875 0.70089 Alpha virt. eigenvalues -- 0.71774 0.72851 0.75019 0.76833 0.78655 Alpha virt. eigenvalues -- 0.84773 0.86603 0.88438 0.90491 0.92546 Alpha virt. eigenvalues -- 0.94202 1.02503 1.05061 1.06076 1.08361 Alpha virt. eigenvalues -- 1.14603 1.15844 1.18320 1.19880 1.24633 Alpha virt. eigenvalues -- 1.25882 1.28396 1.31935 1.32524 1.36170 Alpha virt. eigenvalues -- 1.39968 1.46409 1.47523 1.48079 1.63699 Alpha virt. eigenvalues -- 1.72495 1.74387 1.77496 1.82524 1.85436 Alpha virt. eigenvalues -- 1.85999 1.88100 1.89743 1.90647 1.92668 Alpha virt. eigenvalues -- 1.95948 1.96073 1.98008 2.04097 2.07304 Alpha virt. eigenvalues -- 2.10659 2.15049 2.18271 2.20077 2.22220 Alpha virt. eigenvalues -- 2.22956 2.24860 2.26859 2.29287 2.33717 Alpha virt. eigenvalues -- 2.34914 2.36801 2.37964 2.39060 2.43769 Alpha virt. eigenvalues -- 2.46214 2.50856 2.63854 2.66437 2.68265 Alpha virt. eigenvalues -- 2.69932 2.72147 2.78941 2.83114 2.83642 Alpha virt. eigenvalues -- 2.87535 2.99989 3.04535 3.06092 3.21501 Alpha virt. eigenvalues -- 3.22433 3.24602 3.27821 3.28971 3.32892 Alpha virt. eigenvalues -- 3.42339 3.44122 3.45102 3.47206 3.49834 Alpha virt. eigenvalues -- 3.53585 3.58240 3.58762 3.60114 3.64429 Alpha virt. eigenvalues -- 3.70558 3.73934 3.75613 3.78590 3.92258 Alpha virt. eigenvalues -- 4.17552 4.20875 4.23486 4.25870 4.27574 Alpha virt. eigenvalues -- 4.35455 4.45936 4.51066 6.22643 6.22841 Alpha virt. eigenvalues -- 6.28621 6.31641 6.37041 6.81237 7.58143 Alpha virt. eigenvalues -- 7.60408 7.75056 23.82249 23.88966 24.01059 Alpha virt. eigenvalues -- 24.02453 48.03273 289.78995 289.81311 289.99494 Alpha virt. eigenvalues -- 1020.84860 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 34.966012 0.233394 -0.001116 -0.033500 -0.006518 -0.001241 2 C 0.233394 5.191039 0.179295 -0.037297 -0.005891 0.021864 3 C -0.001116 0.179295 4.920911 0.253105 0.211573 -0.054049 4 C -0.033500 -0.037297 0.253105 5.147835 -0.064377 -0.007038 5 C -0.006518 -0.005891 0.211573 -0.064377 5.193361 0.416054 6 H -0.001241 0.021864 -0.054049 -0.007038 0.416054 0.561631 7 H -0.000902 -0.008244 -0.048726 0.020324 0.412235 -0.024620 8 H 0.001777 -0.024631 0.014012 -0.021765 0.403107 -0.031134 9 H -0.000169 0.025715 -0.046605 0.404732 -0.008107 0.003272 10 H 0.002243 -0.029308 0.001393 0.420260 -0.023295 -0.000471 11 H 0.005230 -0.011594 -0.027231 0.404310 0.016709 0.000025 12 H 0.001576 -0.056404 0.475612 -0.052129 -0.060391 -0.006558 13 H -0.045660 0.423724 -0.070609 0.021070 0.004507 0.000155 14 H -0.035472 0.409509 0.014581 -0.028988 -0.025019 -0.000405 7 8 9 10 11 12 1 Br -0.000902 0.001777 -0.000169 0.002243 0.005230 0.001576 2 C -0.008244 -0.024631 0.025715 -0.029308 -0.011594 -0.056404 3 C -0.048726 0.014012 -0.046605 0.001393 -0.027231 0.475612 4 C 0.020324 -0.021765 0.404732 0.420260 0.404310 -0.052129 5 C 0.412235 0.403107 -0.008107 -0.023295 0.016709 -0.060391 6 H -0.024620 -0.031134 0.003272 -0.000471 0.000025 -0.006558 7 H 0.568839 -0.032967 0.000146 -0.000270 -0.000346 -0.007182 8 H -0.032967 0.557491 -0.000456 0.003506 -0.000228 0.007662 9 H 0.000146 -0.000456 0.572156 -0.032634 -0.023948 -0.007207 10 H -0.000270 0.003506 -0.032634 0.562988 -0.029711 0.007601 11 H -0.000346 -0.000228 -0.023948 -0.029711 0.535870 -0.005466 12 H -0.007182 0.007662 -0.007207 0.007601 -0.005466 0.616612 13 H 0.004410 -0.000479 -0.000255 -0.000123 0.000092 -0.006977 14 H -0.000558 0.002939 -0.000366 0.003629 -0.000295 0.007657 13 14 1 Br -0.045660 -0.035472 2 C 0.423724 0.409509 3 C -0.070609 0.014581 4 C 0.021070 -0.028988 5 C 0.004507 -0.025019 6 H 0.000155 -0.000405 7 H 0.004410 -0.000558 8 H -0.000479 0.002939 9 H -0.000255 -0.000366 10 H -0.000123 0.003629 11 H 0.000092 -0.000295 12 H -0.006977 0.007657 13 H 0.560218 -0.038094 14 H -0.038094 0.541076 Mulliken charges: 1 1 Br -0.085654 2 C -0.311171 3 C 0.177853 4 C -0.426543 5 C -0.463948 6 H 0.122515 7 H 0.117861 8 H 0.121165 9 H 0.113726 10 H 0.114192 11 H 0.136582 12 H 0.085595 13 H 0.148019 14 H 0.149807 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.085654 2 C -0.013345 3 C 0.263448 4 C -0.062043 5 C -0.102406 APT charges: 1 1 Br -0.304534 2 C 0.343754 3 C 0.059246 4 C 0.034918 5 C 0.050295 6 H -0.027901 7 H -0.017159 8 H -0.013141 9 H -0.017811 10 H -0.017520 11 H 0.007236 12 H -0.036199 13 H -0.033904 14 H -0.027279 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Br -0.304534 2 C 0.282571 3 C 0.023047 4 C 0.006822 5 C -0.007906 Electronic spatial extent (au): = 952.4313 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2590 Y= -0.5634 Z= 0.2327 Tot= 2.3398 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7650 YY= -45.5269 ZZ= -45.7702 XY= 0.6513 XZ= 0.0012 YZ= -0.4074 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7443 YY= 0.4938 ZZ= 0.2505 XY= 0.6513 XZ= 0.0012 YZ= -0.4074 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 46.5237 YYY= -3.3880 ZZZ= 0.4137 XYY= 15.1863 XXY= 3.3971 XXZ= -3.4254 XZZ= 13.2432 YZZ= -0.4458 YYZ= -1.5541 XYZ= 0.0187 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -861.6004 YYYY= -237.1557 ZZZZ= -93.4346 XXXY= 0.2094 XXXZ= 0.5164 YYYX= 2.7888 YYYZ= 0.3369 ZZZX= -3.8005 ZZZY= -0.9313 XXYY= -188.4049 XXZZ= -161.3365 YYZZ= -57.2418 XXYZ= -2.8537 YYXZ= 1.2865 ZZXY= -0.2605 N-N= 3.262274264954D+02 E-N=-7.171265294651D+03 KE= 2.728433255456D+03 Exact polarizability: 89.090 3.044 67.043 -0.984 -0.384 60.631 Approx polarizability: 118.596 7.338 95.431 -3.746 -1.609 93.632 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.6659 -1.3024 -0.0094 0.0057 0.0058 7.7066 Low frequencies --- 100.5408 184.5092 216.4810 Diagonal vibrational polarizability: 4.9940901 1.6449751 2.1565491 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 -- 100.5397 184.5091 216.4809 Red. masses -- 2.5621 3.3300 1.0443 Frc consts -- 0.0153 0.0668 0.0288 IR Inten -- 0.8596 1.2690 0.0445 Atom AN X Y Z X Y Z X Y Z 1 35 0.02 -0.03 -0.03 -0.08 0.04 -0.02 -0.01 0.00 0.00 2 6 -0.00 0.15 0.20 0.05 -0.10 0.17 0.00 -0.01 -0.01 3 6 0.02 0.06 0.06 0.12 -0.10 0.07 0.00 -0.01 -0.01 4 6 -0.15 0.04 0.07 0.25 -0.07 0.03 0.02 0.00 -0.03 5 6 0.05 -0.05 -0.14 0.02 0.05 -0.11 0.01 -0.01 0.03 6 1 0.07 -0.07 -0.20 0.17 0.06 -0.35 -0.09 0.23 0.41 7 1 0.17 -0.02 -0.21 0.01 -0.00 0.03 -0.14 0.12 -0.34 8 1 -0.07 -0.16 -0.17 -0.22 0.19 -0.16 0.27 -0.36 0.08 9 1 -0.04 0.02 -0.10 0.40 0.04 -0.09 0.26 0.10 -0.30 10 1 -0.40 -0.01 0.02 0.10 -0.04 -0.00 -0.34 0.02 -0.11 11 1 -0.13 0.08 0.30 0.36 -0.21 0.16 0.15 -0.11 0.28 12 1 0.16 0.09 0.09 0.25 -0.13 0.09 -0.01 -0.02 -0.01 13 1 -0.06 0.08 0.42 0.07 -0.12 0.25 0.00 -0.01 0.00 14 1 0.04 0.38 0.19 0.06 -0.00 0.16 -0.00 -0.00 -0.01 4 5 6 A A A Frequencies -- 243.1778 297.7892 389.8175 Red. masses -- 1.1730 2.7632 2.1916 Frc consts -- 0.0409 0.1444 0.1962 IR Inten -- 0.2618 1.2295 1.1433 Atom AN X Y Z X Y Z X Y Z 1 35 -0.02 -0.00 0.00 -0.07 -0.02 0.01 0.02 0.00 0.00 2 6 0.00 0.03 0.04 0.03 0.04 -0.09 -0.10 0.13 -0.02 3 6 0.03 0.01 -0.00 0.08 0.12 -0.04 -0.14 0.01 -0.07 4 6 0.05 0.02 -0.01 0.04 0.11 0.00 0.15 -0.01 0.04 5 6 0.05 -0.03 -0.03 0.25 -0.10 0.06 -0.08 -0.14 -0.00 6 1 -0.03 0.13 0.24 0.11 -0.45 -0.04 -0.16 -0.31 -0.03 7 1 -0.00 0.08 -0.35 0.54 -0.16 0.29 0.10 -0.15 0.05 8 1 0.21 -0.36 -0.01 0.26 0.05 0.07 -0.06 -0.13 -0.00 9 1 -0.23 -0.10 0.30 0.13 0.15 -0.10 0.30 0.33 0.14 10 1 0.48 0.05 0.08 -0.12 0.08 -0.03 0.23 -0.07 0.06 11 1 -0.09 0.11 -0.41 0.08 0.09 0.15 0.33 -0.28 0.09 12 1 0.05 0.01 -0.00 0.04 0.15 -0.05 -0.20 0.00 -0.08 13 1 -0.01 0.01 0.11 -0.05 0.07 -0.20 -0.07 0.07 0.20 14 1 -0.02 0.10 0.04 -0.04 -0.09 -0.09 -0.13 0.35 -0.03 7 8 9 A A A Frequencies -- 414.8732 639.8759 808.7102 Red. masses -- 2.0004 4.1682 2.5798 Frc consts -- 0.2029 1.0055 0.9941 IR Inten -- 0.7040 30.8715 2.2894 Atom AN X Y Z X Y Z X Y Z 1 35 0.02 0.00 -0.01 -0.04 -0.03 0.02 -0.00 0.00 0.00 2 6 -0.01 -0.09 0.01 0.39 0.25 -0.16 0.14 -0.17 0.01 3 6 -0.07 0.04 0.19 -0.01 -0.05 0.09 0.04 -0.02 -0.13 4 6 0.02 0.14 -0.04 0.01 -0.03 -0.00 -0.01 0.23 0.04 5 6 -0.06 -0.10 -0.04 -0.11 -0.03 -0.00 -0.12 -0.08 -0.02 6 1 -0.01 -0.15 -0.16 0.08 0.15 -0.14 -0.25 -0.16 0.12 7 1 0.16 -0.04 -0.18 -0.20 0.00 -0.12 -0.20 -0.14 0.13 8 1 -0.27 -0.30 -0.10 -0.35 -0.09 -0.06 0.09 0.04 0.04 9 1 0.09 0.08 -0.20 0.06 -0.01 -0.06 -0.07 0.20 0.11 10 1 0.03 0.48 -0.06 0.01 0.10 -0.01 -0.05 0.07 0.04 11 1 0.08 -0.00 -0.22 0.05 -0.11 -0.06 -0.08 0.38 0.15 12 1 -0.05 0.04 0.19 -0.20 -0.00 0.04 0.05 0.04 -0.13 13 1 -0.03 -0.00 -0.29 0.35 0.22 -0.07 0.13 -0.30 0.46 14 1 0.11 -0.39 0.04 0.42 0.20 -0.16 0.13 0.28 -0.02 10 11 12 A A A Frequencies -- 862.6439 931.7523 949.8173 Red. masses -- 1.3901 1.4482 1.5836 Frc consts -- 0.6095 0.7408 0.8418 IR Inten -- 3.1301 8.1280 4.3816 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 -0.04 -0.07 -0.13 -0.06 0.04 -0.03 0.09 -0.07 0.04 3 6 -0.01 -0.02 0.06 0.11 0.01 0.01 -0.11 0.05 -0.01 4 6 0.01 -0.02 0.03 0.08 0.03 -0.03 -0.02 -0.03 -0.07 5 6 0.06 0.04 0.02 -0.06 -0.04 0.08 0.01 0.12 0.02 6 1 0.17 0.08 -0.12 0.12 0.01 -0.16 -0.16 -0.27 -0.07 7 1 0.14 0.08 -0.10 0.06 0.05 -0.16 0.58 0.22 -0.15 8 1 -0.14 -0.07 -0.03 -0.40 -0.26 -0.02 -0.06 -0.25 -0.01 9 1 0.02 -0.22 -0.17 -0.13 -0.21 0.07 -0.05 0.17 0.17 10 1 -0.08 0.26 0.00 -0.13 -0.36 -0.06 0.04 -0.38 -0.04 11 1 -0.03 -0.01 -0.12 -0.14 0.49 0.25 0.02 -0.04 0.12 12 1 -0.27 0.13 0.01 -0.07 -0.29 -0.03 -0.21 -0.19 -0.03 13 1 -0.17 -0.24 0.44 -0.09 0.05 -0.07 0.03 -0.10 0.10 14 1 0.04 0.54 -0.16 -0.11 0.02 -0.03 0.21 -0.02 0.05 13 14 15 A A A Frequencies -- 967.1979 1073.6742 1121.9038 Red. masses -- 1.4647 1.2405 1.9822 Frc consts -- 0.8073 0.8425 1.4700 IR Inten -- 0.5515 2.1939 2.0968 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.01 -0.01 0.00 0.02 0.01 0.05 0.07 -0.06 0.06 3 6 -0.04 -0.09 -0.01 -0.05 -0.06 -0.06 0.10 0.18 -0.08 4 6 -0.07 0.10 -0.02 0.03 0.02 0.06 -0.06 -0.08 -0.02 5 6 0.12 -0.02 0.03 0.02 0.04 0.02 -0.04 -0.06 0.10 6 1 0.45 0.36 -0.15 0.03 -0.03 -0.07 0.17 0.09 -0.12 7 1 -0.21 0.01 -0.12 0.16 0.08 -0.07 -0.13 0.02 -0.13 8 1 -0.21 0.04 -0.05 -0.06 -0.08 -0.01 -0.43 -0.15 0.00 9 1 0.01 0.50 0.23 0.01 -0.18 -0.12 0.09 0.15 -0.05 10 1 0.13 -0.12 0.04 -0.10 0.24 0.02 0.13 0.01 0.01 11 1 0.10 -0.14 0.10 -0.06 0.12 -0.07 0.09 -0.35 -0.13 12 1 -0.17 -0.30 -0.04 -0.29 0.04 -0.11 -0.09 0.49 -0.12 13 1 0.00 -0.01 -0.00 0.60 0.07 -0.02 -0.10 -0.08 0.07 14 1 -0.04 -0.03 0.00 -0.56 -0.14 0.03 -0.37 -0.05 0.04 16 17 18 A A A Frequencies -- 1191.2138 1235.0128 1254.2024 Red. masses -- 1.7675 1.5348 1.1815 Frc consts -- 1.4777 1.3793 1.0950 IR Inten -- 4.2295 3.7870 39.8564 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 6 -0.04 0.03 -0.06 -0.00 0.02 0.06 -0.10 -0.02 -0.01 3 6 0.16 -0.10 -0.00 -0.02 -0.02 -0.17 0.00 0.04 -0.02 4 6 -0.11 0.02 0.04 0.01 -0.01 0.10 -0.01 -0.00 -0.01 5 6 -0.07 0.08 0.04 0.01 0.01 0.05 -0.00 -0.02 0.04 6 1 -0.20 -0.25 -0.06 0.10 -0.01 -0.12 0.09 0.05 -0.05 7 1 0.34 0.12 -0.03 0.04 0.08 -0.13 -0.01 0.02 -0.06 8 1 -0.05 -0.27 0.03 -0.16 -0.10 0.00 -0.11 -0.03 0.01 9 1 0.10 0.31 -0.00 0.09 -0.16 -0.17 -0.01 0.00 -0.00 10 1 0.18 0.25 0.09 -0.09 0.35 0.05 0.02 -0.07 -0.01 11 1 0.09 -0.31 -0.08 -0.06 0.02 -0.19 0.02 -0.06 -0.01 12 1 0.41 -0.28 0.05 -0.03 -0.21 -0.17 0.25 0.17 0.03 13 1 0.04 0.02 -0.02 -0.37 0.06 -0.16 0.75 0.03 -0.00 14 1 -0.18 0.11 -0.08 0.60 -0.14 0.10 0.51 0.14 0.01 19 20 21 A A A Frequencies -- 1344.2937 1378.1780 1403.4012 Red. masses -- 1.3477 1.3729 1.2350 Frc consts -- 1.4350 1.5364 1.4331 IR Inten -- 2.5174 1.2151 7.1351 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 2 6 0.04 0.01 -0.02 -0.04 0.03 0.03 0.01 -0.01 -0.00 3 6 -0.12 -0.07 -0.03 0.07 -0.14 0.00 -0.01 0.03 0.00 4 6 0.04 0.01 -0.02 -0.01 0.01 -0.05 0.01 -0.09 -0.02 5 6 0.02 0.01 0.07 -0.03 0.03 0.00 -0.09 -0.06 0.01 6 1 0.11 -0.00 -0.10 0.02 -0.02 -0.10 0.26 0.34 -0.14 7 1 0.04 0.08 -0.13 0.13 0.02 0.04 0.41 0.05 -0.14 8 1 -0.14 -0.06 0.02 0.13 -0.11 0.03 0.35 0.26 0.11 9 1 -0.06 -0.02 0.08 -0.03 0.15 0.11 0.10 0.28 0.16 10 1 -0.10 -0.03 -0.04 0.07 -0.00 -0.03 -0.00 0.35 -0.03 11 1 -0.03 0.13 0.03 -0.01 0.09 0.17 -0.18 0.28 0.11 12 1 0.77 0.41 0.14 -0.40 0.76 -0.09 0.05 -0.11 0.01 13 1 -0.19 -0.03 0.07 -0.12 0.06 -0.10 0.03 -0.01 0.02 14 1 -0.18 -0.06 -0.03 0.24 -0.07 0.05 -0.04 0.01 -0.01 22 23 24 A A A Frequencies -- 1422.3615 1474.8335 1490.3417 Red. masses -- 1.2192 1.0918 1.0430 Frc consts -- 1.4533 1.3992 1.3649 IR Inten -- 8.1238 2.7275 0.9652 Atom AN X Y Z X Y Z X Y Z 1 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 -0.01 -0.01 0.01 0.03 -0.06 0.05 -0.00 0.01 -0.01 3 6 -0.00 0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 4 6 0.01 -0.10 -0.03 0.02 0.02 0.00 0.02 -0.01 0.03 5 6 0.08 0.04 -0.01 -0.02 0.01 0.00 -0.01 0.02 -0.04 6 1 -0.21 -0.24 0.16 0.09 0.03 -0.13 0.10 0.33 0.10 7 1 -0.33 -0.04 0.10 -0.01 -0.02 0.08 0.16 -0.17 0.51 8 1 -0.31 -0.15 -0.10 0.14 -0.12 0.03 -0.06 -0.41 -0.05 9 1 0.09 0.35 0.25 -0.13 -0.03 0.19 0.16 0.22 -0.01 10 1 -0.03 0.43 -0.05 -0.28 -0.01 -0.06 -0.24 -0.19 -0.03 11 1 -0.21 0.34 0.17 0.08 -0.14 -0.13 -0.14 0.10 -0.40 12 1 0.00 -0.03 0.01 0.01 -0.01 0.00 0.03 0.03 0.00 13 1 0.05 0.03 -0.10 -0.03 0.14 -0.59 0.01 -0.03 0.12 14 1 0.01 0.12 -0.01 -0.09 0.61 -0.02 0.02 -0.12 0.00 25 26 27 A A A Frequencies -- 1494.3976 1503.9234 1512.3521 Red. masses -- 1.0595 1.0498 1.0527 Frc consts -- 1.3941 1.3989 1.4186 IR Inten -- 5.2777 7.3375 13.2658 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 6 -0.01 0.02 -0.02 -0.01 0.01 -0.00 0.01 -0.00 0.00 3 6 0.02 0.03 0.00 0.03 -0.02 -0.01 -0.03 0.02 -0.03 4 6 0.03 -0.01 -0.01 0.02 0.01 -0.01 -0.02 0.00 -0.03 5 6 -0.01 0.02 0.02 0.01 -0.03 -0.02 -0.01 0.01 -0.02 6 1 0.11 -0.20 -0.37 -0.15 0.19 0.42 0.12 0.24 0.00 7 1 -0.28 -0.00 0.00 0.32 0.01 -0.03 0.08 -0.13 0.39 8 1 0.30 -0.21 0.07 -0.35 0.26 -0.08 -0.00 -0.35 -0.02 9 1 -0.23 -0.01 0.37 -0.28 -0.07 0.36 -0.20 -0.31 -0.01 10 1 -0.36 0.17 -0.10 -0.33 0.17 -0.09 0.32 0.28 0.04 11 1 0.12 -0.19 -0.05 0.17 -0.24 -0.01 0.16 -0.10 0.52 12 1 -0.04 -0.08 -0.01 -0.03 0.02 -0.03 0.08 -0.06 -0.01 13 1 0.04 -0.07 0.29 -0.02 -0.01 0.06 -0.01 -0.01 0.00 14 1 0.03 -0.27 0.01 0.04 -0.08 0.00 0.00 -0.00 0.00 28 29 30 A A A Frequencies -- 3017.9406 3018.5990 3026.5947 Red. masses -- 1.0380 1.0599 1.0595 Frc consts -- 5.5701 5.6901 5.7179 IR Inten -- 21.8081 8.3588 22.9032 Atom AN X Y Z X Y Z X Y Z 1 35 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 0.01 3 6 0.00 -0.00 -0.01 0.01 -0.00 -0.05 0.01 -0.00 -0.06 4 6 -0.01 0.02 0.02 -0.01 0.01 0.03 0.01 -0.03 -0.01 5 6 0.03 0.02 -0.01 -0.02 -0.01 0.02 0.01 0.01 0.01 6 1 -0.29 0.18 -0.19 0.17 -0.10 0.11 -0.17 0.11 -0.11 7 1 0.04 -0.39 -0.15 -0.02 0.23 0.09 0.02 -0.25 -0.09 8 1 -0.11 -0.01 0.49 0.10 0.01 -0.45 -0.03 -0.00 0.13 9 1 0.22 -0.13 0.16 0.13 -0.08 0.09 -0.28 0.16 -0.19 10 1 0.10 -0.01 -0.49 0.09 -0.01 -0.44 -0.08 0.01 0.38 11 1 -0.20 -0.12 0.05 -0.13 -0.08 0.03 0.25 0.14 -0.05 12 1 -0.03 0.00 0.15 -0.12 0.00 0.63 -0.13 0.00 0.67 13 1 -0.00 0.01 0.00 -0.00 -0.02 -0.01 -0.00 0.01 0.01 14 1 0.00 -0.00 -0.02 0.00 -0.00 -0.04 0.01 -0.01 -0.09 31 32 33 A A A Frequencies -- 3076.9449 3081.9697 3084.2988 Red. masses -- 1.0997 1.0853 1.0744 Frc consts -- 6.1346 6.0736 6.0216 IR Inten -- 9.4366 22.8379 26.3718 Atom AN X Y Z X Y Z X Y Z 1 35 -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 0.02 -0.03 -0.00 0.04 -0.04 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 4 6 0.01 -0.02 0.05 0.01 -0.02 0.05 -0.01 0.01 -0.03 5 6 -0.01 -0.02 -0.07 -0.00 0.02 0.04 0.02 -0.04 -0.02 6 1 0.25 -0.16 0.14 -0.09 0.05 -0.04 -0.15 0.08 -0.10 7 1 -0.04 0.39 0.13 0.03 -0.33 -0.11 -0.03 0.39 0.14 8 1 -0.13 -0.02 0.54 0.07 0.02 -0.31 -0.05 -0.02 0.23 9 1 -0.37 0.21 -0.23 -0.37 0.22 -0.23 0.18 -0.11 0.12 10 1 0.08 -0.02 -0.36 0.08 -0.02 -0.37 -0.05 0.01 0.21 11 1 0.14 0.07 -0.01 0.13 0.07 -0.01 -0.04 -0.02 0.00 12 1 -0.01 -0.00 0.03 0.03 -0.00 -0.14 -0.03 0.00 0.16 13 1 -0.00 0.02 0.00 0.02 -0.30 -0.10 0.03 -0.48 -0.15 14 1 0.00 -0.00 -0.05 -0.03 0.05 0.48 -0.03 0.05 0.58 34 35 36 A A A Frequencies -- 3089.6288 3104.4871 3146.8105 Red. masses -- 1.0977 1.1002 1.1103 Frc consts -- 6.1736 6.2475 6.4781 IR Inten -- 40.0616 17.8741 5.7437 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 0.00 0.01 -0.01 0.00 -0.00 0.00 0.01 -0.07 -0.07 3 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 4 6 -0.00 0.01 -0.02 -0.09 -0.02 0.01 -0.00 0.00 -0.00 5 6 -0.05 0.06 -0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 1 0.58 -0.34 0.37 0.02 -0.01 0.01 -0.00 0.00 -0.00 7 1 0.03 -0.43 -0.17 0.00 -0.01 -0.00 -0.00 0.04 0.01 8 1 -0.06 0.01 0.18 0.00 0.00 -0.00 -0.01 -0.00 0.03 9 1 0.14 -0.08 0.09 0.30 -0.19 0.21 0.01 -0.01 0.01 10 1 -0.03 0.01 0.15 0.02 -0.01 -0.18 -0.00 0.00 0.02 11 1 -0.06 -0.04 0.01 0.74 0.46 -0.15 -0.01 -0.00 0.00 12 1 -0.02 -0.00 0.10 0.01 -0.00 -0.03 -0.01 -0.00 0.07 13 1 0.01 -0.16 -0.05 -0.00 0.01 0.00 -0.05 0.75 0.22 14 1 -0.01 0.02 0.22 -0.00 -0.00 -0.00 -0.03 0.04 0.60 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 35 and mass 78.91834 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 135.98876 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 242.393880 1314.358241 1479.440370 X 0.999998 0.000515 0.001965 Y -0.000518 0.999999 0.001280 Z -0.001964 -0.001281 0.999997 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.35733 0.06590 0.05855 Rotational constants (GHZ): 7.44549 1.37310 1.21988 Zero-point vibrational energy 320327.3 (Joules/Mol) 76.56007 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 144.65 265.47 311.47 349.88 428.45 (Kelvin) 560.86 596.91 920.64 1163.55 1241.15 1340.58 1366.58 1391.58 1544.78 1614.17 1713.89 1776.91 1804.52 1934.14 1982.89 2019.18 2046.46 2121.96 2144.27 2150.10 2163.81 2175.94 4342.14 4343.09 4354.59 4427.04 4434.27 4437.62 4445.29 4466.66 4527.56 Zero-point correction= 0.122006 (Hartree/Particle) Thermal correction to Energy= 0.128791 Thermal correction to Enthalpy= 0.129735 Thermal correction to Gibbs Free Energy= 0.090498 Sum of electronic and zero-point Energies= -2731.928163 Sum of electronic and thermal Energies= -2731.921378 Sum of electronic and thermal Enthalpies= -2731.920434 Sum of electronic and thermal Free Energies= -2731.959671 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.818 23.373 82.581 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.634 Rotational 0.889 2.981 27.646 Vibrational 79.040 17.411 14.301 Vibration 1 0.604 1.949 3.444 Vibration 2 0.631 1.861 2.282 Vibration 3 0.645 1.816 1.988 Vibration 4 0.659 1.774 1.780 Vibration 5 0.691 1.678 1.429 Vibration 6 0.758 1.492 1.001 Vibration 7 0.778 1.438 0.910 Q Log10(Q) Ln(Q) Total Bot 0.236454D-41 -41.626254 -95.847991 Total V=0 0.310936D+15 14.492671 33.370608 Vib (Bot) 0.154357D-54 -54.811474 -126.208083 Vib (Bot) 1 0.204104D+01 0.309852 0.713461 Vib (Bot) 2 0.108685D+01 0.036171 0.083287 Vib (Bot) 3 0.915061D+00 -0.038550 -0.088764 Vib (Bot) 4 0.805152D+00 -0.094122 -0.216724 Vib (Bot) 5 0.639420D+00 -0.194214 -0.447193 Vib (Bot) 6 0.460611D+00 -0.336666 -0.775201 Vib (Bot) 7 0.424888D+00 -0.371725 -0.855929 Vib (V=0) 0.202979D+02 1.307450 3.010516 Vib (V=0) 1 0.260139D+01 0.415206 0.956048 Vib (V=0) 2 0.169635D+01 0.229515 0.528478 Vib (V=0) 3 0.154275D+01 0.188297 0.433569 Vib (V=0) 4 0.144777D+01 0.160700 0.370025 Vib (V=0) 5 0.131170D+01 0.117835 0.271325 Vib (V=0) 6 0.117983D+01 0.071818 0.165366 Vib (V=0) 7 0.115615D+01 0.063013 0.145094 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.623316D+08 7.794708 17.947979 Rotational 0.245760D+06 5.390512 12.412113 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000010466 0.000003858 -0.000001837 2 6 0.000007347 -0.000003725 -0.000010400 3 6 -0.000001261 -0.000005138 0.000039428 4 6 0.000002281 -0.000013707 -0.000020053 5 6 -0.000003946 -0.000002795 -0.000035144 6 1 0.000001208 -0.000002278 0.000005889 7 1 -0.000001447 -0.000001405 0.000003594 8 1 0.000000753 0.000001384 0.000005370 9 1 0.000003301 0.000004924 0.000002483 10 1 0.000003436 0.000004682 0.000005474 11 1 -0.000002853 0.000006834 0.000005951 12 1 0.000002515 0.000003966 -0.000000586 13 1 0.000001617 0.000002552 -0.000000758 14 1 -0.000002484 0.000000849 0.000000590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039428 RMS 0.000009837 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027074 RMS 0.000005919 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 --- 0.00195 0.00274 0.00383 0.03512 0.03949 Eigenvalues --- 0.04126 0.04365 0.04520 0.04585 0.04634 Eigenvalues --- 0.04715 0.05635 0.11078 0.11882 0.11967 Eigenvalues --- 0.12390 0.12629 0.13765 0.14307 0.14938 Eigenvalues --- 0.16643 0.17723 0.18210 0.20865 0.27371 Eigenvalues --- 0.27846 0.30220 0.32793 0.32918 0.32982 Eigenvalues --- 0.33155 0.33500 0.34075 0.34097 0.34344 Eigenvalues --- 0.34737 Angle between quadratic step and forces= 75.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029556 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.76288 0.00000 0.00000 -0.00001 -0.00001 3.76287 R2 2.87764 0.00001 0.00000 0.00003 0.00003 2.87767 R3 2.05347 0.00000 0.00000 0.00000 0.00000 2.05347 R4 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R5 2.89155 0.00000 0.00000 0.00002 0.00002 2.89157 R6 2.90610 -0.00002 0.00000 -0.00011 -0.00011 2.90599 R7 2.06887 0.00000 0.00000 0.00002 0.00002 2.06889 R8 2.06402 0.00000 0.00000 0.00001 0.00001 2.06403 R9 2.06844 -0.00000 0.00000 -0.00001 -0.00001 2.06843 R10 2.06091 -0.00001 0.00000 -0.00002 -0.00002 2.06089 R11 2.06394 0.00000 0.00000 0.00002 0.00002 2.06396 R12 2.06484 0.00000 0.00000 0.00001 0.00001 2.06484 R13 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A1 1.98069 0.00003 0.00000 0.00015 0.00015 1.98084 A2 1.81652 -0.00001 0.00000 -0.00006 -0.00006 1.81646 A3 1.82868 -0.00001 0.00000 -0.00000 -0.00000 1.82868 A4 1.95559 -0.00001 0.00000 -0.00008 -0.00008 1.95550 A5 1.95952 -0.00000 0.00000 0.00002 0.00002 1.95954 A6 1.91349 0.00000 0.00000 -0.00002 -0.00002 1.91347 A7 1.96796 0.00001 0.00000 0.00005 0.00005 1.96802 A8 1.89024 -0.00001 0.00000 -0.00004 -0.00004 1.89020 A9 1.88107 -0.00000 0.00000 -0.00004 -0.00004 1.88104 A10 1.93918 0.00000 0.00000 0.00006 0.00006 1.93925 A11 1.89642 -0.00000 0.00000 -0.00005 -0.00005 1.89637 A12 1.88646 0.00000 0.00000 0.00001 0.00001 1.88647 A13 1.93011 -0.00001 0.00000 -0.00006 -0.00006 1.93005 A14 1.93403 -0.00000 0.00000 -0.00000 -0.00000 1.93403 A15 1.94629 -0.00001 0.00000 -0.00004 -0.00004 1.94625 A16 1.88015 0.00000 0.00000 -0.00001 -0.00001 1.88014 A17 1.88596 0.00000 0.00000 0.00003 0.00003 1.88599 A18 1.88505 0.00001 0.00000 0.00010 0.00010 1.88514 A19 1.92622 0.00000 0.00000 0.00005 0.00005 1.92628 A20 1.94953 0.00000 0.00000 0.00002 0.00002 1.94955 A21 1.94011 0.00001 0.00000 0.00006 0.00006 1.94017 A22 1.88236 -0.00000 0.00000 -0.00003 -0.00003 1.88233 A23 1.87807 -0.00001 0.00000 -0.00006 -0.00006 1.87801 A24 1.88495 -0.00000 0.00000 -0.00005 -0.00005 1.88490 D1 -1.14645 -0.00000 0.00000 0.00006 0.00006 -1.14640 D2 2.98349 -0.00000 0.00000 -0.00003 -0.00003 2.98346 D3 0.94655 -0.00000 0.00000 0.00000 0.00000 0.94655 D4 3.08555 0.00000 0.00000 0.00009 0.00009 3.08565 D5 0.93232 -0.00000 0.00000 0.00001 0.00001 0.93232 D6 -1.10463 -0.00000 0.00000 0.00004 0.00004 -1.10459 D7 0.92323 0.00001 0.00000 0.00017 0.00017 0.92340 D8 -1.23001 0.00000 0.00000 0.00009 0.00009 -1.22993 D9 3.01623 0.00000 0.00000 0.00012 0.00012 3.01635 D10 3.13234 -0.00000 0.00000 -0.00070 -0.00070 3.13164 D11 -1.06717 -0.00000 0.00000 -0.00075 -0.00075 -1.06792 D12 1.03333 0.00000 0.00000 -0.00066 -0.00066 1.03267 D13 -1.02503 -0.00000 0.00000 -0.00067 -0.00067 -1.02570 D14 1.05864 -0.00000 0.00000 -0.00072 -0.00072 1.05792 D15 -3.12404 -0.00000 0.00000 -0.00063 -0.00063 -3.12467 D16 1.04821 -0.00000 0.00000 -0.00065 -0.00065 1.04755 D17 3.13188 -0.00000 0.00000 -0.00071 -0.00071 3.13117 D18 -1.05080 0.00000 0.00000 -0.00061 -0.00061 -1.05142 D19 -3.11175 0.00000 0.00000 -0.00016 -0.00016 -3.11191 D20 -1.01778 0.00000 0.00000 -0.00015 -0.00015 -1.01792 D21 1.08897 0.00000 0.00000 -0.00016 -0.00016 1.08882 D22 1.00093 -0.00000 0.00000 -0.00024 -0.00024 1.00069 D23 3.09490 -0.00000 0.00000 -0.00023 -0.00023 3.09468 D24 -1.08153 -0.00000 0.00000 -0.00024 -0.00024 -1.08177 D25 -1.07829 -0.00000 0.00000 -0.00022 -0.00022 -1.07851 D26 1.01569 -0.00000 0.00000 -0.00021 -0.00021 1.01548 D27 3.12244 -0.00000 0.00000 -0.00022 -0.00022 3.12222 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001045 0.001800 YES RMS Displacement 0.000296 0.001200 YES Predicted change in Energy=-1.251448D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9912 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5228 -DE/DX = 0.0 ! ! R3 R(2,13) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,14) 1.0884 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5301 -DE/DX = 0.0 ! ! R6 R(3,5) 1.5378 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0948 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0922 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0946 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0906 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0922 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0927 -DE/DX = 0.0 ! ! R13 R(5,8) 1.0941 -DE/DX = 0.0 ! ! A1 A(1,2,3) 113.4852 -DE/DX = 0.0 ! ! A2 A(1,2,13) 104.079 -DE/DX = 0.0 ! ! A3 A(1,2,14) 104.7755 -DE/DX = 0.0 ! ! A4 A(3,2,13) 112.0468 -DE/DX = 0.0 ! ! A5 A(3,2,14) 112.2724 -DE/DX = 0.0 ! ! A6 A(13,2,14) 109.6352 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.756 -DE/DX = 0.0 ! ! A8 A(2,3,5) 108.303 -DE/DX = 0.0 ! ! A9 A(2,3,12) 107.7776 -DE/DX = 0.0 ! ! A10 A(4,3,5) 111.1071 -DE/DX = 0.0 ! ! A11 A(4,3,12) 108.6571 -DE/DX = 0.0 ! ! A12 A(5,3,12) 108.0862 -DE/DX = 0.0 ! ! A13 A(3,4,9) 110.5873 -DE/DX = 0.0 ! ! A14 A(3,4,10) 110.8118 -DE/DX = 0.0 ! ! A15 A(3,4,11) 111.5143 -DE/DX = 0.0 ! ! A16 A(9,4,10) 107.7245 -DE/DX = 0.0 ! ! A17 A(9,4,11) 108.0578 -DE/DX = 0.0 ! ! A18 A(10,4,11) 108.0052 -DE/DX = 0.0 ! ! A19 A(3,5,6) 110.3645 -DE/DX = 0.0 ! ! A20 A(3,5,7) 111.6996 -DE/DX = 0.0 ! ! A21 A(3,5,8) 111.1601 -DE/DX = 0.0 ! ! A22 A(6,5,7) 107.8513 -DE/DX = 0.0 ! ! A23 A(6,5,8) 107.6054 -DE/DX = 0.0 ! ! A24 A(7,5,8) 107.9999 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -65.6869 -DE/DX = 0.0 ! ! D2 D(1,2,3,5) 170.9416 -DE/DX = 0.0 ! ! D3 D(1,2,3,12) 54.2334 -DE/DX = 0.0 ! ! D4 D(13,2,3,4) 176.7892 -DE/DX = 0.0 ! ! D5 D(13,2,3,5) 53.4178 -DE/DX = 0.0 ! ! D6 D(13,2,3,12) -63.2904 -DE/DX = 0.0 ! ! D7 D(14,2,3,4) 52.897 -DE/DX = 0.0 ! ! D8 D(14,2,3,5) -70.4745 -DE/DX = 0.0 ! ! D9 D(14,2,3,12) 172.8173 -DE/DX = 0.0 ! ! D10 D(2,3,4,9) 179.47 -DE/DX = 0.0 ! ! D11 D(2,3,4,10) -61.1445 -DE/DX = 0.0 ! ! D12 D(2,3,4,11) 59.2055 -DE/DX = 0.0 ! ! D13 D(5,3,4,9) -58.73 -DE/DX = 0.0 ! ! D14 D(5,3,4,10) 60.6556 -DE/DX = 0.0 ! ! D15 D(5,3,4,11) -178.9944 -DE/DX = 0.0 ! ! D16 D(12,3,4,9) 60.0578 -DE/DX = 0.0 ! ! D17 D(12,3,4,10) 179.4433 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) -60.2066 -DE/DX = 0.0 ! ! D19 D(2,3,5,6) -178.2901 -DE/DX = 0.0 ! ! D20 D(2,3,5,7) -58.3142 -DE/DX = 0.0 ! ! D21 D(2,3,5,8) 62.3936 -DE/DX = 0.0 ! ! D22 D(4,3,5,6) 57.3491 -DE/DX = 0.0 ! ! D23 D(4,3,5,7) 177.325 -DE/DX = 0.0 ! ! D24 D(4,3,5,8) -61.9672 -DE/DX = 0.0 ! ! D25 D(12,3,5,6) -61.7813 -DE/DX = 0.0 ! ! D26 D(12,3,5,7) 58.1946 -DE/DX = 0.0 ! ! D27 D(12,3,5,8) 178.9025 -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 0.920559D+00 0.233983D+01 0.780483D+01 x 0.158095D+00 0.401837D+00 0.134038D+01 y -0.466425D-01 -0.118553D+00 -0.395451D+00 z 0.905682D+00 0.230201D+01 0.767869D+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 0.722544D+02 0.107070D+02 0.119131D+02 aniso 0.264514D+02 0.391970D+01 0.436125D+01 xx 0.668127D+02 0.990061D+01 0.110159D+02 yx -0.316958D+01 -0.469684D+00 -0.522594D+00 yy 0.625589D+02 0.927027D+01 0.103146D+02 zx 0.679341D+01 0.100668D+01 0.112008D+01 zy -0.807972D+00 -0.119729D+00 -0.133217D+00 zz 0.873917D+02 0.129501D+02 0.144089D+02 ---------------------------------------------------------------------- Dipole orientation: 35 0.02053787 0.22744218 -0.00563897 6 -0.64547850 0.15265744 3.69707849 6 1.74563614 0.25754424 5.29469969 6 3.40750303 -2.08717071 4.97596595 6 0.97222964 0.62241270 8.07213120 1 2.64618265 0.76379732 9.27119675 1 -0.14166214 2.34104621 8.33500191 1 -0.14975793 -0.97613048 8.75058613 1 5.10846449 -1.93419059 6.13506097 1 2.39471079 -3.79150876 5.56582494 1 3.99091907 -2.33923820 3.01549714 1 2.82672035 1.92010397 4.70529876 1 -1.85956153 1.77715618 4.01915004 1 -1.71223894 -1.57891938 4.00327937 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.920559D+00 0.233983D+01 0.780483D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.920559D+00 0.233983D+01 0.780483D+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 0.722544D+02 0.107070D+02 0.119131D+02 aniso 0.264514D+02 0.391970D+01 0.436125D+01 xx 0.650947D+02 0.964604D+01 0.107327D+02 yx -0.284381D+01 -0.421410D+00 -0.468882D+00 yy 0.625162D+02 0.926394D+01 0.103075D+02 zx 0.305306D+01 0.452417D+00 0.503381D+00 zy -0.522360D-02 -0.774058D-03 -0.861256D-03 zz 0.891523D+02 0.132110D+02 0.146992D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-311+G(2d,p)\C4H9Br1\BESSELMAN\07-Se p-2022\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C4H9Br 1-bromo-2-methylpropane\\0,1\Br,0.0107220369,0.1 204003296,0.0012959401\C,-0.0001505293,-0.0199463637,1.9875458809\C,1. 3917960236,-0.0018001003,2.6048159932\C,2.2237349716,-1.2285609444,2.2 249784564\C,1.2418706591,0.1147661894,4.1308864443\H,2.2238178429,0.16 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SCIENCE IS LONG AND LIFE IS SHORT. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 34 minutes 19.1 seconds. Elapsed time: 0 days 0 hours 2 minutes 52.3 seconds. File lengths (MBytes): RWF= 76 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 7 08:13:23 2022.