Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/726568/Gau-384.inp" -scrdir="/scratch/webmo-13362/726568/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 385. 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). 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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(AddRedundant) NOSYMMETRY Geom=Connectivity --------------------------------------------------------------------- 1/18=120,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------ C4H9Br 1-bromo-2-methylpropane (100 steps) ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 Br 3 B3 2 A2 1 D1 0 C 2 B4 1 A3 3 D2 0 H 1 B5 2 A4 5 D3 0 H 1 B6 2 A5 6 D4 0 H 1 B7 2 A6 6 D5 0 H 5 B8 2 A7 8 D6 0 H 5 B9 2 A8 9 D7 0 H 5 B10 2 A9 9 D8 0 H 2 B11 1 A10 3 D9 0 H 3 B12 2 A11 4 D10 0 H 3 B13 2 A12 4 D11 0 Variables: B1 1.53551 B2 1.54961 B3 1.99468 B4 1.53125 B5 1.09239 B6 1.09304 B7 1.094 B8 1.09272 B9 1.09195 B10 1.09006 B11 1.09544 B12 1.08543 B13 1.08605 A1 109.19245 A2 117.45656 A3 110.73415 A4 110.80431 A5 111.66724 A6 110.67076 A7 109.38377 A8 111.52068 A9 111.88039 A10 107.61279 A11 111.97818 A12 111.68002 D1 0. D2 -129.41285 D3 56.66645 D4 120.08552 D5 -119.64457 D6 -82.48819 D7 119.44878 D8 -119.76923 D9 114.35558 D10 -119.28444 D11 118.29102 The following ModRedundant input section has been read: D 1 2 3 4 S 100 3.6000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5355 estimate D2E/DX2 ! ! R2 R(1,6) 1.0924 estimate D2E/DX2 ! ! R3 R(1,7) 1.093 estimate D2E/DX2 ! ! R4 R(1,8) 1.094 estimate D2E/DX2 ! ! R5 R(2,3) 1.5496 estimate D2E/DX2 ! ! R6 R(2,5) 1.5313 estimate D2E/DX2 ! ! R7 R(2,12) 1.0954 estimate D2E/DX2 ! ! R8 R(3,4) 1.9947 estimate D2E/DX2 ! ! R9 R(3,13) 1.0854 estimate D2E/DX2 ! ! R10 R(3,14) 1.0861 estimate D2E/DX2 ! ! R11 R(5,9) 1.0927 estimate D2E/DX2 ! ! R12 R(5,10) 1.092 estimate D2E/DX2 ! ! R13 R(5,11) 1.0901 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.8043 estimate D2E/DX2 ! ! A2 A(2,1,7) 111.6672 estimate D2E/DX2 ! ! A3 A(2,1,8) 110.6708 estimate D2E/DX2 ! ! A4 A(6,1,7) 107.7197 estimate D2E/DX2 ! ! A5 A(6,1,8) 107.8922 estimate D2E/DX2 ! ! A6 A(7,1,8) 107.9369 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.1925 estimate D2E/DX2 ! ! A8 A(1,2,5) 110.7341 estimate D2E/DX2 ! ! A9 A(1,2,12) 107.6128 estimate D2E/DX2 ! ! A10 A(3,2,5) 116.3846 estimate D2E/DX2 ! ! A11 A(3,2,12) 105.7683 estimate D2E/DX2 ! ! A12 A(5,2,12) 106.6707 estimate D2E/DX2 ! ! A13 A(2,3,4) 117.4566 estimate D2E/DX2 ! ! A14 A(2,3,13) 111.9782 estimate D2E/DX2 ! ! A15 A(2,3,14) 111.68 estimate D2E/DX2 ! ! A16 A(4,3,13) 103.2939 estimate D2E/DX2 ! ! A17 A(4,3,14) 102.7374 estimate D2E/DX2 ! ! A18 A(13,3,14) 108.8924 estimate D2E/DX2 ! ! A19 A(2,5,9) 109.3838 estimate D2E/DX2 ! ! A20 A(2,5,10) 111.5207 estimate D2E/DX2 ! ! A21 A(2,5,11) 111.8804 estimate D2E/DX2 ! ! A22 A(9,5,10) 108.0408 estimate D2E/DX2 ! ! A23 A(9,5,11) 108.1158 estimate D2E/DX2 ! ! A24 A(10,5,11) 107.7635 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -173.9207 estimate D2E/DX2 ! ! D2 D(6,1,2,5) 56.6665 estimate D2E/DX2 ! ! D3 D(6,1,2,12) -59.5651 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -53.8352 estimate D2E/DX2 ! ! D5 D(7,1,2,5) 176.752 estimate D2E/DX2 ! ! D6 D(7,1,2,12) 60.5204 estimate D2E/DX2 ! ! D7 D(8,1,2,3) 66.4347 estimate D2E/DX2 ! ! D8 D(8,1,2,5) -62.9781 estimate D2E/DX2 ! ! D9 D(8,1,2,12) -179.2097 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 0.0 Scan ! ! D11 D(1,2,3,13) -119.2844 estimate D2E/DX2 ! ! D12 D(1,2,3,14) 118.291 estimate D2E/DX2 ! ! D13 D(5,2,3,4) 126.2376 estimate D2E/DX2 ! ! D14 D(5,2,3,13) 6.9531 estimate D2E/DX2 ! ! D15 D(5,2,3,14) -115.4714 estimate D2E/DX2 ! ! D16 D(12,2,3,4) -115.5444 estimate D2E/DX2 ! ! D17 D(12,2,3,13) 125.1712 estimate D2E/DX2 ! ! D18 D(12,2,3,14) 2.7467 estimate D2E/DX2 ! ! D19 D(1,2,5,9) -57.5603 estimate D2E/DX2 ! ! D20 D(1,2,5,10) 61.8885 estimate D2E/DX2 ! ! D21 D(1,2,5,11) -177.3295 estimate D2E/DX2 ! ! D22 D(3,2,5,9) 176.9772 estimate D2E/DX2 ! ! D23 D(3,2,5,10) -63.574 estimate D2E/DX2 ! ! D24 D(3,2,5,11) 57.208 estimate D2E/DX2 ! ! D25 D(12,2,5,9) 59.2535 estimate D2E/DX2 ! ! D26 D(12,2,5,10) 178.7023 estimate D2E/DX2 ! ! D27 D(12,2,5,11) -60.5157 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of optimizations in scan= 101 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 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.535510 3 6 0 1.463478 0.000000 2.044931 4 35 0 2.913931 0.000000 0.675655 5 6 0 -0.909233 -1.106412 2.077624 6 1 0 -1.015420 0.108146 -0.387991 7 1 0 0.599441 0.820088 -0.403568 8 1 0 0.409216 -0.938209 -0.386178 9 1 0 -1.920963 -0.967371 1.688909 10 1 0 -0.562437 -2.095634 1.771792 11 1 0 -0.959736 -1.093637 3.166439 12 1 0 -0.430582 0.951172 1.866973 13 1 0 1.685270 -0.877911 2.643457 14 1 0 1.685146 0.888674 2.628563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535510 0.000000 3 C 2.514659 1.549606 0.000000 4 Br 2.991237 3.038148 1.994676 0.000000 5 C 2.523366 1.531254 2.618201 4.219745 0.000000 6 H 1.092388 2.177759 3.475018 4.072203 2.750579 7 H 1.093042 2.189040 2.722913 2.682187 3.484797 8 H 1.093996 2.177287 2.811049 2.877728 2.799450 9 H 2.734652 2.156256 3.537938 5.033755 1.092717 10 H 2.801296 2.182623 2.927561 4.204560 1.091952 11 H 3.484748 2.185650 2.885445 4.733428 1.090060 12 H 2.139092 1.095443 2.126937 3.675559 2.123001 13 H 3.255568 2.199638 1.085427 2.480439 2.665300 14 H 3.246352 2.196411 1.086050 2.472551 3.318841 6 7 8 9 10 6 H 0.000000 7 H 1.764902 0.000000 8 H 1.767612 1.768642 0.000000 9 H 2.508039 3.731743 3.120348 0.000000 10 H 3.118734 3.818845 2.634497 1.767892 0.000000 11 H 3.752514 4.340314 3.810416 1.767200 1.762635 12 H 2.477416 2.496695 3.058056 2.435930 3.051142 13 H 4.178003 3.653297 3.287953 3.731499 2.700895 14 H 4.123334 3.221378 3.748888 4.163157 3.832985 11 12 13 14 11 H 0.000000 12 H 2.479892 0.000000 13 H 2.704830 2.902637 0.000000 14 H 3.348772 2.249496 1.766648 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3283884 1.4613310 1.3109469 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 331.2676186870 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.74D-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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.03628595 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0013 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -482.80140 -62.45589 -56.27569 -56.27177 -56.27174 Alpha occ. eigenvalues -- -10.22667 -10.19376 -10.17065 -10.15956 -8.67452 Alpha occ. eigenvalues -- -6.50552 -6.49300 -6.49297 -2.61576 -2.61221 Alpha occ. eigenvalues -- -2.61220 -2.60224 -2.60223 -0.83370 -0.77294 Alpha occ. eigenvalues -- -0.69375 -0.67729 -0.57103 -0.48747 -0.45762 Alpha occ. eigenvalues -- -0.44052 -0.41281 -0.39738 -0.37371 -0.35670 Alpha occ. eigenvalues -- -0.34461 -0.33764 -0.27530 -0.27389 Alpha virt. eigenvalues -- -0.02507 -0.00318 0.02198 0.02455 0.02997 Alpha virt. eigenvalues -- 0.04909 0.05552 0.05766 0.06331 0.06487 Alpha virt. eigenvalues -- 0.07839 0.08760 0.08984 0.09887 0.10179 Alpha virt. eigenvalues -- 0.11063 0.11717 0.13162 0.14177 0.14520 Alpha virt. eigenvalues -- 0.16427 0.17032 0.18644 0.18887 0.20153 Alpha virt. eigenvalues -- 0.22319 0.24213 0.24407 0.25574 0.26924 Alpha virt. eigenvalues -- 0.27148 0.29301 0.30738 0.33902 0.34318 Alpha virt. eigenvalues -- 0.36106 0.36597 0.37817 0.38815 0.40655 Alpha virt. eigenvalues -- 0.42883 0.43385 0.44103 0.45501 0.46446 Alpha virt. eigenvalues -- 0.50142 0.51390 0.53130 0.54240 0.56078 Alpha virt. eigenvalues -- 0.56859 0.58752 0.60849 0.61406 0.62407 Alpha virt. eigenvalues -- 0.63180 0.63796 0.64726 0.67637 0.69658 Alpha virt. eigenvalues -- 0.72536 0.74253 0.74914 0.75302 0.78213 Alpha virt. eigenvalues -- 0.83855 0.86340 0.87837 0.90646 0.94488 Alpha virt. eigenvalues -- 0.98381 0.99715 1.05954 1.10170 1.11542 Alpha virt. eigenvalues -- 1.15550 1.17593 1.19931 1.20925 1.24554 Alpha virt. eigenvalues -- 1.27776 1.28544 1.32649 1.33719 1.35828 Alpha virt. eigenvalues -- 1.43859 1.45778 1.46542 1.48299 1.63598 Alpha virt. eigenvalues -- 1.72051 1.75213 1.77020 1.82308 1.84299 Alpha virt. eigenvalues -- 1.84942 1.87119 1.88609 1.89486 1.93760 Alpha virt. eigenvalues -- 1.94890 1.96602 2.02392 2.05283 2.05679 Alpha virt. eigenvalues -- 2.08651 2.14321 2.16248 2.17834 2.21281 Alpha virt. eigenvalues -- 2.23046 2.24285 2.27252 2.30628 2.31981 Alpha virt. eigenvalues -- 2.35108 2.36446 2.37923 2.39838 2.41744 Alpha virt. eigenvalues -- 2.44784 2.51724 2.64370 2.65541 2.68421 Alpha virt. eigenvalues -- 2.71993 2.75430 2.77724 2.80752 2.85626 Alpha virt. eigenvalues -- 2.87630 2.94793 3.05521 3.08860 3.10995 Alpha virt. eigenvalues -- 3.21984 3.23647 3.27553 3.29328 3.35808 Alpha virt. eigenvalues -- 3.38256 3.41986 3.45730 3.48391 3.53943 Alpha virt. eigenvalues -- 3.58031 3.58864 3.59502 3.62891 3.66369 Alpha virt. eigenvalues -- 3.69710 3.72477 3.76468 3.81086 3.88981 Alpha virt. eigenvalues -- 4.18154 4.21716 4.23220 4.26014 4.27313 Alpha virt. eigenvalues -- 4.35976 4.44599 4.52275 6.22900 6.23701 Alpha virt. eigenvalues -- 6.29439 6.34442 6.36874 6.84937 7.58067 Alpha virt. eigenvalues -- 7.61773 7.76737 23.82870 23.89323 24.00803 Alpha virt. eigenvalues -- 24.03651 48.05987 289.78950 289.82367 290.00525 Alpha virt. eigenvalues -- 1020.88279 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.243258 0.179475 0.036426 -0.050335 -0.071072 0.407796 2 C 0.179475 5.020731 0.031236 -0.043796 0.254767 -0.047640 3 C 0.036426 0.031236 5.331919 0.280885 -0.008826 0.027341 4 Br -0.050335 -0.043796 0.280885 34.997713 -0.011195 0.004866 5 C -0.071072 0.254767 -0.008826 -0.011195 5.118881 -0.019390 6 H 0.407796 -0.047640 0.027341 0.004866 -0.019390 0.582772 7 H 0.401248 -0.009995 -0.024339 -0.011621 0.018452 -0.027339 8 H 0.428291 -0.015335 -0.027504 -0.005432 -0.011295 -0.032805 9 H -0.012866 -0.045605 0.018392 -0.000880 0.417302 0.002912 10 H -0.014716 -0.023887 -0.018193 0.002109 0.426257 -0.000084 11 H 0.018302 -0.034051 -0.006092 -0.000346 0.399329 0.000147 12 H -0.057837 0.459074 -0.064991 0.009229 -0.046190 -0.006728 13 H -0.003331 -0.093721 0.446025 -0.047050 0.020152 -0.000249 14 H -0.003295 0.023917 0.382303 -0.045559 -0.014282 -0.000181 7 8 9 10 11 12 1 C 0.401248 0.428291 -0.012866 -0.014716 0.018302 -0.057837 2 C -0.009995 -0.015335 -0.045605 -0.023887 -0.034051 0.459074 3 C -0.024339 -0.027504 0.018392 -0.018193 -0.006092 -0.064991 4 Br -0.011621 -0.005432 -0.000880 0.002109 -0.000346 0.009229 5 C 0.018452 -0.011295 0.417302 0.426257 0.399329 -0.046190 6 H -0.027339 -0.032805 0.002912 -0.000084 0.000147 -0.006728 7 H 0.547190 -0.028676 0.000072 -0.000189 -0.000392 -0.006089 8 H -0.028676 0.546209 -0.000313 0.003725 -0.000295 0.008259 9 H 0.000072 -0.000313 0.563119 -0.030300 -0.026351 -0.006652 10 H -0.000189 0.003725 -0.030300 0.557062 -0.033061 0.008426 11 H -0.000392 -0.000295 -0.026351 -0.033061 0.570763 -0.007078 12 H -0.006089 0.008259 -0.006652 0.008426 -0.007078 0.651606 13 H 0.000170 0.000629 0.000108 0.002320 0.000513 0.007082 14 H 0.000067 -0.000326 -0.000374 -0.000265 0.000414 -0.018489 13 14 1 C -0.003331 -0.003295 2 C -0.093721 0.023917 3 C 0.446025 0.382303 4 Br -0.047050 -0.045559 5 C 0.020152 -0.014282 6 H -0.000249 -0.000181 7 H 0.000170 0.000067 8 H 0.000629 -0.000326 9 H 0.000108 -0.000374 10 H 0.002320 -0.000265 11 H 0.000513 0.000414 12 H 0.007082 -0.018489 13 H 0.559289 -0.039238 14 H -0.039238 0.565738 Mulliken charges: 1 1 C -0.501346 2 C 0.344832 3 C -0.404581 4 Br -0.078588 5 C -0.472890 6 H 0.108582 7 H 0.141440 8 H 0.134869 9 H 0.121436 10 H 0.120796 11 H 0.118199 12 H 0.070380 13 H 0.147302 14 H 0.149570 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.116454 2 C 0.415212 3 C -0.107709 4 Br -0.078588 5 C -0.112460 Electronic spatial extent (au): = 1748.3611 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9041 Y= 0.0339 Z= 1.1974 Tot= 2.2495 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.8311 YY= -45.9858 ZZ= -42.2493 XY= -0.0148 XZ= -0.7357 YZ= 0.1797 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8090 YY= 1.0363 ZZ= 4.7728 XY= -0.0148 XZ= -0.7357 YZ= 0.1797 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -192.3492 YYY= 25.0288 ZZZ= -142.8435 XYY= -57.0656 XXY= 8.8068 XXZ= -59.6396 XZZ= -52.4415 YZZ= 9.1014 YYZ= -49.8428 XYZ= -0.1461 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1213.2038 YYYY= -141.0006 ZZZZ= -567.6203 XXXY= -24.4301 XXXZ= -168.0213 YYYX= -25.9696 YYYZ= 54.6922 ZZZX= -114.7582 ZZZY= 54.5102 XXYY= -223.5873 XXZZ= -292.9739 YYZZ= -118.7717 XXYZ= 18.3403 YYXZ= -39.9999 ZZXY= -8.5259 N-N= 3.312676186870D+02 E-N=-7.181436836523D+03 KE= 2.728447240237D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010890261 0.001653176 -0.004052784 2 6 0.005396086 0.009608392 -0.016348653 3 6 -0.003924103 -0.004751907 0.011712411 4 35 0.005573322 -0.001052564 0.003548608 5 6 0.007349447 -0.001397311 0.001847239 6 1 -0.001478365 -0.000502727 0.000644630 7 1 -0.002959269 -0.002563054 0.000726565 8 1 -0.000925179 0.001787560 0.000029299 9 1 0.000555977 -0.000321422 0.000721369 10 1 0.000369178 -0.001166397 -0.000754828 11 1 -0.000373209 0.000105471 0.002089895 12 1 0.000294363 0.000517660 -0.001285712 13 1 0.000997242 -0.000969750 0.000778435 14 1 0.000014769 -0.000947126 0.000343526 ------------------------------------------------------------------- Cartesian Forces: Max 0.016348653 RMS 0.004476436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028211755 RMS 0.006343493 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00296 0.00353 0.01518 0.03456 0.04607 Eigenvalues --- 0.05117 0.05370 0.05399 0.05416 0.05519 Eigenvalues --- 0.05650 0.14310 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16111 0.17468 0.22172 0.27685 0.28920 Eigenvalues --- 0.29308 0.34191 0.34355 0.34463 0.34501 Eigenvalues --- 0.34538 0.34588 0.34806 0.35273 0.35347 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.39584839D-02 EMin= 2.96213594D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.12914528 RMS(Int)= 0.00666470 Iteration 2 RMS(Cart)= 0.00849130 RMS(Int)= 0.00115254 Iteration 3 RMS(Cart)= 0.00004729 RMS(Int)= 0.00115231 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00115231 Iteration 1 RMS(Cart)= 0.00027122 RMS(Int)= 0.00023044 Iteration 2 RMS(Cart)= 0.00016789 RMS(Int)= 0.00025617 Iteration 3 RMS(Cart)= 0.00010392 RMS(Int)= 0.00029313 Iteration 4 RMS(Cart)= 0.00006433 RMS(Int)= 0.00032141 Iteration 5 RMS(Cart)= 0.00003982 RMS(Int)= 0.00034044 Iteration 6 RMS(Cart)= 0.00002465 RMS(Int)= 0.00035271 Iteration 7 RMS(Cart)= 0.00001526 RMS(Int)= 0.00036047 Iteration 8 RMS(Cart)= 0.00000944 RMS(Int)= 0.00036534 Iteration 9 RMS(Cart)= 0.00000585 RMS(Int)= 0.00036837 Iteration 10 RMS(Cart)= 0.00000362 RMS(Int)= 0.00037025 Iteration 11 RMS(Cart)= 0.00000224 RMS(Int)= 0.00037142 Iteration 12 RMS(Cart)= 0.00000139 RMS(Int)= 0.00037215 Iteration 13 RMS(Cart)= 0.00000086 RMS(Int)= 0.00037260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90169 0.00265 0.00000 0.00875 0.00875 2.91044 R2 2.06431 0.00110 0.00000 0.00305 0.00305 2.06736 R3 2.06555 -0.00381 0.00000 -0.01064 -0.01064 2.05491 R4 2.06735 -0.00189 0.00000 -0.00529 -0.00529 2.06207 R5 2.92833 0.00790 0.00000 0.02716 0.02716 2.95550 R6 2.89365 -0.00130 0.00000 -0.00424 -0.00424 2.88941 R7 2.07009 -0.00006 0.00000 -0.00016 -0.00016 2.06993 R8 3.76939 0.00162 0.00000 0.01030 0.01030 3.77969 R9 2.05116 0.00142 0.00000 0.00386 0.00386 2.05502 R10 2.05234 -0.00059 0.00000 -0.00160 -0.00160 2.05073 R11 2.06494 -0.00081 0.00000 -0.00226 -0.00226 2.06267 R12 2.06349 0.00139 0.00000 0.00385 0.00385 2.06734 R13 2.05992 0.00211 0.00000 0.00582 0.00582 2.06573 A1 1.93390 -0.00217 0.00000 -0.01534 -0.01531 1.91859 A2 1.94896 0.00133 0.00000 0.00939 0.00935 1.95831 A3 1.93157 0.00114 0.00000 0.00767 0.00761 1.93918 A4 1.88006 0.00018 0.00000 -0.00100 -0.00097 1.87909 A5 1.88307 0.00004 0.00000 -0.00321 -0.00320 1.87988 A6 1.88385 -0.00053 0.00000 0.00229 0.00219 1.88604 A7 1.90577 0.02821 0.00000 0.16459 0.16422 2.06999 A8 1.93268 -0.00626 0.00000 -0.02381 -0.01833 1.91434 A9 1.87820 -0.00743 0.00000 -0.02639 -0.02905 1.84915 A10 2.03130 -0.02168 0.00000 -0.11728 -0.11772 1.91357 A11 1.84601 -0.00153 0.00000 -0.00592 -0.00932 1.83669 A12 1.86176 0.00872 0.00000 0.00838 0.00583 1.86759 A13 2.05000 0.01706 0.00000 0.07746 0.07724 2.12725 A14 1.95439 -0.00276 0.00000 -0.01570 -0.01639 1.93800 A15 1.94918 -0.00256 0.00000 -0.01206 -0.01208 1.93710 A16 1.80282 -0.00715 0.00000 -0.02559 -0.02629 1.77653 A17 1.79311 -0.00571 0.00000 -0.01291 -0.01260 1.78051 A18 1.90053 0.00017 0.00000 -0.01551 -0.01594 1.88459 A19 1.90911 0.00060 0.00000 0.00312 0.00312 1.91223 A20 1.94640 -0.00031 0.00000 -0.00153 -0.00153 1.94488 A21 1.95268 0.00011 0.00000 0.00069 0.00069 1.95337 A22 1.88567 -0.00018 0.00000 -0.00116 -0.00116 1.88451 A23 1.88698 -0.00045 0.00000 -0.00310 -0.00310 1.88387 A24 1.88083 0.00021 0.00000 0.00181 0.00181 1.88264 D1 -3.03549 -0.00702 0.00000 -0.05447 -0.05327 -3.08876 D2 0.98902 0.00432 0.00000 -0.01010 -0.01093 0.97809 D3 -1.03961 0.00155 0.00000 0.00800 0.00764 -1.03196 D4 -0.93960 -0.00739 0.00000 -0.05988 -0.05872 -0.99832 D5 3.08490 0.00395 0.00000 -0.01550 -0.01637 3.06853 D6 1.05628 0.00119 0.00000 0.00259 0.00220 1.05848 D7 1.15950 -0.00640 0.00000 -0.04548 -0.04426 1.11525 D8 -1.09918 0.00494 0.00000 -0.00111 -0.00191 -1.10109 D9 -3.12780 0.00217 0.00000 0.01699 0.01666 -3.11114 D10 0.00000 0.00096 0.00000 0.00000 0.00000 0.00000 D11 -2.08191 0.00006 0.00000 -0.01081 -0.00905 -2.09096 D12 2.06457 0.00371 0.00000 0.02959 0.03122 2.09578 D13 2.20326 -0.00032 0.00000 0.01732 0.01345 2.21671 D14 0.12135 -0.00121 0.00000 0.00651 0.00439 0.12575 D15 -2.01536 0.00244 0.00000 0.04691 0.04466 -1.97070 D16 -2.01663 -0.00313 0.00000 -0.04514 -0.04669 -2.06332 D17 2.18465 -0.00403 0.00000 -0.05595 -0.05575 2.12890 D18 0.04794 -0.00038 0.00000 -0.01555 -0.01548 0.03246 D19 -1.00462 0.00755 0.00000 0.04544 0.04622 -0.95840 D20 1.08016 0.00753 0.00000 0.04507 0.04585 1.12601 D21 -3.09498 0.00764 0.00000 0.04681 0.04759 -3.04740 D22 3.08884 -0.00825 0.00000 -0.06547 -0.06568 3.02316 D23 -1.10958 -0.00828 0.00000 -0.06584 -0.06605 -1.17562 D24 0.99847 -0.00816 0.00000 -0.06410 -0.06431 0.93416 D25 1.03417 0.00041 0.00000 0.00626 0.00570 1.03987 D26 3.11894 0.00039 0.00000 0.00589 0.00533 3.12427 D27 -1.05620 0.00051 0.00000 0.00763 0.00707 -1.04913 Item Value Threshold Converged? Maximum Force 0.028106 0.000450 NO RMS Force 0.006391 0.000300 NO Maximum Displacement 0.523192 0.001800 NO RMS Displacement 0.132529 0.001200 NO Predicted change in Energy=-7.577397D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099563 0.017130 -0.073734 2 6 0 0.035469 0.025722 1.460449 3 6 0 1.468009 -0.021756 2.086238 4 35 0 3.114259 -0.092722 0.952516 5 6 0 -0.824125 -1.087959 2.059357 6 1 0 -1.152650 0.107961 -0.355862 7 1 0 0.438627 0.839972 -0.538223 8 1 0 0.278010 -0.915423 -0.496222 9 1 0 -1.854022 -0.980455 1.714149 10 1 0 -0.467298 -2.076165 1.754503 11 1 0 -0.830207 -1.055934 3.152010 12 1 0 -0.393410 0.976482 1.795017 13 1 0 1.591465 -0.902148 2.712543 14 1 0 1.653545 0.854201 2.699376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540139 0.000000 3 C 2.669133 1.563981 0.000000 4 Br 3.375486 3.122654 2.000125 0.000000 5 C 2.509241 1.529011 2.528119 4.210280 0.000000 6 H 1.094002 2.171953 3.584485 4.467509 2.715039 7 H 1.087413 2.195503 2.947880 3.201753 3.472590 8 H 1.091198 2.184753 2.980577 3.289374 2.788451 9 H 2.696262 2.155675 3.477563 5.104113 1.091519 10 H 2.803491 2.181094 2.841840 4.171903 1.093989 11 H 3.477173 2.186493 2.736273 4.617831 1.093139 12 H 2.121069 1.095361 2.132174 3.762545 2.125395 13 H 3.386441 2.202227 1.087469 2.464095 2.509233 14 H 3.385885 2.199883 1.085201 2.466144 3.212546 6 7 8 9 10 6 H 0.000000 7 H 1.761039 0.000000 8 H 1.764598 1.763229 0.000000 9 H 2.441622 3.693694 3.071731 0.000000 10 H 3.113480 3.818527 2.639805 1.767827 0.000000 11 H 3.709958 4.338459 3.815428 1.766732 1.767936 12 H 2.440708 2.480913 3.046291 2.443262 3.053809 13 H 4.238584 3.864129 3.467205 3.588078 2.556298 14 H 4.214984 3.458074 3.903270 4.079175 3.738690 11 12 13 14 11 H 0.000000 12 H 2.482526 0.000000 13 H 2.466024 2.882851 0.000000 14 H 3.165836 2.241170 1.757494 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7938440 1.3788451 1.2292739 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 323.4257216668 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.16D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.350013 -0.046063 0.032604 Rot= 0.999241 0.007012 0.036570 0.011444 Ang= 4.47 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.03922336 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004746587 -0.001913054 0.003399095 2 6 0.003022793 0.003763787 -0.004756098 3 6 -0.003571971 -0.001538823 0.003166237 4 35 -0.006467166 0.000385459 -0.003972613 5 6 -0.000323198 -0.001749489 0.002055729 6 1 0.000800882 -0.000047837 0.001826365 7 1 0.002190194 0.001347622 -0.000452980 8 1 0.000905952 -0.000476904 -0.000726641 9 1 -0.001008007 -0.001067407 0.000830924 10 1 0.000344825 0.000278090 -0.000388337 11 1 -0.000163981 -0.000065096 -0.000028918 12 1 0.001082117 0.000450357 0.000363211 13 1 -0.000873611 0.000107029 -0.001116759 14 1 -0.000685416 0.000526265 -0.000199216 ------------------------------------------------------------------- Cartesian Forces: Max 0.006467166 RMS 0.002148520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018247172 RMS 0.003641421 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.94D-03 DEPred=-7.58D-03 R= 3.88D-01 Trust test= 3.88D-01 RLast= 2.97D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00298 0.00353 0.01316 0.03339 0.04659 Eigenvalues --- 0.05278 0.05342 0.05397 0.05568 0.05595 Eigenvalues --- 0.05638 0.14224 0.15169 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16558 0.17811 0.26031 0.28753 0.29242 Eigenvalues --- 0.33763 0.34191 0.34373 0.34498 0.34526 Eigenvalues --- 0.34583 0.34792 0.35262 0.35299 0.36817 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.35780788D-03 EMin= 2.97643081D-03 Quartic linear search produced a step of -0.37442. Iteration 1 RMS(Cart)= 0.05934297 RMS(Int)= 0.00188353 Iteration 2 RMS(Cart)= 0.00198044 RMS(Int)= 0.00054181 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00054181 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054181 Iteration 1 RMS(Cart)= 0.00012087 RMS(Int)= 0.00009867 Iteration 2 RMS(Cart)= 0.00007533 RMS(Int)= 0.00010964 Iteration 3 RMS(Cart)= 0.00004695 RMS(Int)= 0.00012554 Iteration 4 RMS(Cart)= 0.00002926 RMS(Int)= 0.00013779 Iteration 5 RMS(Cart)= 0.00001824 RMS(Int)= 0.00014611 Iteration 6 RMS(Cart)= 0.00001137 RMS(Int)= 0.00015151 Iteration 7 RMS(Cart)= 0.00000708 RMS(Int)= 0.00015495 Iteration 8 RMS(Cart)= 0.00000442 RMS(Int)= 0.00015712 Iteration 9 RMS(Cart)= 0.00000275 RMS(Int)= 0.00015848 Iteration 10 RMS(Cart)= 0.00000172 RMS(Int)= 0.00015933 Iteration 11 RMS(Cart)= 0.00000107 RMS(Int)= 0.00015987 Iteration 12 RMS(Cart)= 0.00000067 RMS(Int)= 0.00016020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91044 -0.00478 -0.00327 -0.00676 -0.01004 2.90040 R2 2.06736 -0.00125 -0.00114 -0.00098 -0.00212 2.06524 R3 2.05491 0.00230 0.00398 -0.00026 0.00373 2.05864 R4 2.06207 0.00100 0.00198 -0.00037 0.00161 2.06367 R5 2.95550 -0.01146 -0.01017 -0.01485 -0.02502 2.93048 R6 2.88941 0.00351 0.00159 0.00574 0.00733 2.89674 R7 2.06993 0.00008 0.00006 0.00008 0.00014 2.07007 R8 3.77969 -0.00308 -0.00386 -0.00981 -0.01367 3.76602 R9 2.05502 -0.00083 -0.00144 0.00014 -0.00130 2.05372 R10 2.05073 0.00019 0.00060 -0.00032 0.00028 2.05101 R11 2.06267 0.00058 0.00085 0.00011 0.00096 2.06363 R12 2.06734 -0.00003 -0.00144 0.00154 0.00010 2.06744 R13 2.06573 -0.00003 -0.00218 0.00236 0.00019 2.06592 A1 1.91859 -0.00199 0.00573 -0.01148 -0.00576 1.91283 A2 1.95831 -0.00077 -0.00350 -0.00095 -0.00444 1.95387 A3 1.93918 0.00088 -0.00285 0.00569 0.00286 1.94204 A4 1.87909 0.00149 0.00036 0.00622 0.00656 1.88565 A5 1.87988 0.00083 0.00120 0.00460 0.00580 1.88568 A6 1.88604 -0.00032 -0.00082 -0.00368 -0.00446 1.88158 A7 2.06999 -0.00844 -0.06149 0.01160 -0.04980 2.02019 A8 1.91434 0.00525 0.00686 -0.00035 0.00344 1.91778 A9 1.84915 0.00167 0.01088 0.00111 0.01284 1.86199 A10 1.91357 0.00119 0.04408 -0.04745 -0.00379 1.90979 A11 1.83669 0.00195 0.00349 0.00680 0.01158 1.84827 A12 1.86759 -0.00130 -0.00218 0.03505 0.03363 1.90122 A13 2.12725 -0.01825 -0.02892 -0.02700 -0.05602 2.07123 A14 1.93800 0.00266 0.00614 0.00183 0.00788 1.94588 A15 1.93710 0.00292 0.00452 0.00830 0.01264 1.94974 A16 1.77653 0.00719 0.00984 -0.00138 0.00846 1.78499 A17 1.78051 0.00703 0.00472 0.00859 0.01314 1.79365 A18 1.88459 0.00003 0.00597 0.01325 0.01908 1.90367 A19 1.91223 0.00242 -0.00117 0.01174 0.01057 1.92280 A20 1.94488 -0.00125 0.00057 -0.00623 -0.00566 1.93922 A21 1.95337 -0.00003 -0.00026 -0.00031 -0.00059 1.95279 A22 1.88451 -0.00050 0.00043 -0.00152 -0.00108 1.88343 A23 1.88387 -0.00104 0.00116 -0.00361 -0.00246 1.88142 A24 1.88264 0.00035 -0.00068 -0.00025 -0.00094 1.88170 D1 -3.08876 0.00044 0.01995 0.04896 0.06862 -3.02014 D2 0.97809 0.00099 0.00409 0.10702 0.11130 1.08939 D3 -1.03196 -0.00092 -0.00286 0.06570 0.06292 -0.96905 D4 -0.99832 0.00046 0.02198 0.04840 0.07011 -0.92820 D5 3.06853 0.00101 0.00613 0.10645 0.11280 -3.10185 D6 1.05848 -0.00090 -0.00082 0.06514 0.06441 1.12289 D7 1.11525 0.00013 0.01657 0.04705 0.06332 1.17857 D8 -1.10109 0.00068 0.00072 0.10510 0.10601 -0.99508 D9 -3.11114 -0.00122 -0.00624 0.06378 0.05762 -3.05352 D10 0.00000 -0.00078 -0.00000 0.00000 -0.00001 -0.00000 D11 -2.09096 0.00109 0.00339 0.02184 0.02441 -2.06654 D12 2.09578 -0.00267 -0.01169 -0.00164 -0.01417 2.08161 D13 2.21671 0.00059 -0.00503 -0.03571 -0.03893 2.17777 D14 0.12575 0.00246 -0.00164 -0.01387 -0.01451 0.11124 D15 -1.97070 -0.00130 -0.01672 -0.03735 -0.05309 -2.02379 D16 -2.06332 0.00065 0.01748 -0.01361 0.00460 -2.05873 D17 2.12890 0.00252 0.02087 0.00823 0.02902 2.15792 D18 0.03246 -0.00124 0.00580 -0.01525 -0.00957 0.02289 D19 -0.95840 -0.00333 -0.01730 -0.00799 -0.02579 -0.98419 D20 1.12601 -0.00317 -0.01717 -0.00617 -0.02384 1.10216 D21 -3.04740 -0.00363 -0.01782 -0.01109 -0.02941 -3.07681 D22 3.02316 0.00274 0.02459 0.01484 0.03970 3.06285 D23 -1.17562 0.00290 0.02473 0.01666 0.04165 -1.13398 D24 0.93416 0.00244 0.02408 0.01174 0.03608 0.97024 D25 1.03987 0.00056 -0.00213 0.01179 0.00990 1.04977 D26 3.12427 0.00072 -0.00200 0.01362 0.01186 3.13613 D27 -1.04913 0.00026 -0.00265 0.00869 0.00629 -1.04284 Item Value Threshold Converged? Maximum Force 0.018247 0.000450 NO RMS Force 0.003667 0.000300 NO Maximum Displacement 0.218709 0.001800 NO RMS Displacement 0.059526 0.001200 NO Predicted change in Energy=-1.119906D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065640 0.019773 -0.049926 2 6 0 0.012004 0.042085 1.482774 3 6 0 1.439837 -0.007744 2.085776 4 35 0 2.998523 -0.093795 0.846941 5 6 0 -0.826959 -1.101663 2.063925 6 1 0 -1.098739 0.182675 -0.367023 7 1 0 0.551870 0.796075 -0.500255 8 1 0 0.263068 -0.942010 -0.449293 9 1 0 -1.857259 -1.030885 1.708963 10 1 0 -0.431818 -2.074950 1.758138 11 1 0 -0.847614 -1.077439 3.156699 12 1 0 -0.416877 0.997000 1.805535 13 1 0 1.582558 -0.893899 2.698515 14 1 0 1.655155 0.873683 2.681347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534828 0.000000 3 C 2.613129 1.550742 0.000000 4 Br 3.194740 3.056476 1.992892 0.000000 5 C 2.511094 1.532891 2.517042 4.138981 0.000000 6 H 1.092878 2.162236 3.535088 4.282254 2.762770 7 H 1.089385 2.189146 2.849941 2.931367 3.475284 8 H 1.092048 2.182742 2.946899 3.143629 2.744070 9 H 2.721667 2.167157 3.472700 5.019944 1.092028 10 H 2.791244 2.180514 2.807806 4.064787 1.094043 11 H 3.478190 2.189590 2.742911 4.592963 1.093238 12 H 2.126282 1.095433 2.129656 3.711293 2.153907 13 H 3.332459 2.195617 1.086779 2.464437 2.500329 14 H 3.339184 2.197289 1.085348 2.470971 3.231732 6 7 8 9 10 6 H 0.000000 7 H 1.765933 0.000000 8 H 1.768108 1.762651 0.000000 9 H 2.521467 3.744640 3.026839 0.000000 10 H 3.171429 3.782956 2.576659 1.767589 0.000000 11 H 3.750676 4.340728 3.775598 1.765642 1.767453 12 H 2.418277 2.509085 3.050628 2.489245 3.072351 13 H 4.212587 3.761709 3.413512 3.581944 2.517320 14 H 4.165811 3.368360 3.877571 4.112173 3.728566 11 12 13 14 11 H 0.000000 12 H 2.512862 0.000000 13 H 2.479790 2.893208 0.000000 14 H 3.208846 2.252903 1.769156 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8248819 1.4527744 1.2945591 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.3067019899 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.76D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.173789 0.010194 -0.001477 Rot= 0.999895 -0.001964 -0.014329 0.000013 Ang= -1.66 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04085467 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124140 0.000561644 0.000580128 2 6 0.004096651 -0.000933455 -0.005590909 3 6 -0.000572472 -0.000881903 0.002850681 4 35 -0.000591456 0.000219487 -0.001642771 5 6 -0.001702420 0.001416531 0.002023114 6 1 -0.000013608 -0.000429281 0.000277869 7 1 -0.000000240 0.000438848 -0.000148329 8 1 0.000373958 0.000128998 -0.000080810 9 1 -0.000613405 -0.000680665 0.000447551 10 1 0.000449385 0.000704004 -0.000501149 11 1 -0.000125845 0.000085419 0.000008524 12 1 -0.000674061 -0.001129582 0.000860544 13 1 -0.000319950 0.000799783 0.000294169 14 1 -0.000182396 -0.000299828 0.000621389 ------------------------------------------------------------------- Cartesian Forces: Max 0.005590909 RMS 0.001357218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004288106 RMS 0.000836624 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.63D-03 DEPred=-1.12D-03 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 5.0454D-01 8.6898D-01 Trust test= 1.46D+00 RLast= 2.90D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00297 0.00352 0.01478 0.03899 0.04806 Eigenvalues --- 0.05044 0.05361 0.05383 0.05498 0.05593 Eigenvalues --- 0.05607 0.14412 0.14511 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16103 Eigenvalues --- 0.16214 0.17122 0.23502 0.28708 0.29239 Eigenvalues --- 0.30675 0.34212 0.34371 0.34499 0.34511 Eigenvalues --- 0.34579 0.34684 0.34800 0.35274 0.35348 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.53429073D-04 EMin= 2.97335601D-03 Quartic linear search produced a step of -0.01224. Iteration 1 RMS(Cart)= 0.02764867 RMS(Int)= 0.00069796 Iteration 2 RMS(Cart)= 0.00073048 RMS(Int)= 0.00003407 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00003407 Iteration 1 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90040 -0.00065 0.00012 -0.00274 -0.00262 2.89779 R2 2.06524 -0.00013 0.00003 -0.00046 -0.00043 2.06481 R3 2.05864 0.00037 -0.00005 0.00109 0.00104 2.05968 R4 2.06367 0.00003 -0.00002 0.00008 0.00006 2.06373 R5 2.93048 -0.00070 0.00031 -0.00371 -0.00341 2.92707 R6 2.89674 0.00070 -0.00009 0.00279 0.00270 2.89944 R7 2.07007 -0.00047 -0.00000 -0.00133 -0.00133 2.06874 R8 3.76602 0.00055 0.00017 0.00297 0.00313 3.76915 R9 2.05372 -0.00053 0.00002 -0.00147 -0.00145 2.05227 R10 2.05101 0.00006 -0.00000 0.00015 0.00015 2.05116 R11 2.06363 0.00039 -0.00001 0.00112 0.00111 2.06474 R12 2.06744 -0.00032 -0.00000 -0.00082 -0.00082 2.06662 R13 2.06592 0.00001 -0.00000 0.00019 0.00018 2.06610 A1 1.91283 -0.00036 0.00007 -0.00312 -0.00305 1.90978 A2 1.95387 0.00006 0.00005 0.00042 0.00047 1.95434 A3 1.94204 0.00012 -0.00003 0.00107 0.00103 1.94307 A4 1.88565 0.00018 -0.00008 0.00164 0.00156 1.88721 A5 1.88568 0.00009 -0.00007 0.00055 0.00048 1.88616 A6 1.88158 -0.00007 0.00005 -0.00048 -0.00043 1.88115 A7 2.02019 -0.00007 0.00061 0.00766 0.00822 2.02841 A8 1.91778 0.00141 -0.00004 0.01305 0.01301 1.93079 A9 1.86199 -0.00004 -0.00016 0.00108 0.00100 1.86300 A10 1.90979 -0.00068 0.00005 -0.00321 -0.00332 1.90646 A11 1.84827 0.00041 -0.00014 -0.00118 -0.00142 1.84684 A12 1.90122 -0.00116 -0.00041 -0.02000 -0.02042 1.88079 A13 2.07123 -0.00429 0.00069 -0.02103 -0.02034 2.05089 A14 1.94588 0.00077 -0.00010 0.00346 0.00336 1.94924 A15 1.94974 0.00080 -0.00015 0.00417 0.00401 1.95376 A16 1.78499 0.00189 -0.00010 0.00868 0.00858 1.79357 A17 1.79365 0.00166 -0.00016 0.00807 0.00792 1.80157 A18 1.90367 -0.00065 -0.00023 -0.00240 -0.00264 1.90103 A19 1.92280 0.00159 -0.00013 0.01166 0.01153 1.93433 A20 1.93922 -0.00156 0.00007 -0.01112 -0.01105 1.92817 A21 1.95279 0.00002 0.00001 0.00009 0.00008 1.95286 A22 1.88343 -0.00004 0.00001 -0.00041 -0.00036 1.88307 A23 1.88142 -0.00061 0.00003 -0.00178 -0.00178 1.87964 A24 1.88170 0.00061 0.00001 0.00159 0.00158 1.88328 D1 -3.02014 -0.00034 -0.00084 -0.05986 -0.06065 -3.08080 D2 1.08939 -0.00054 -0.00136 -0.07231 -0.07370 1.01569 D3 -0.96905 0.00011 -0.00077 -0.05608 -0.05686 -1.02591 D4 -0.92820 -0.00032 -0.00086 -0.05962 -0.06043 -0.98863 D5 -3.10185 -0.00053 -0.00138 -0.07207 -0.07348 3.10785 D6 1.12289 0.00013 -0.00079 -0.05583 -0.05664 1.06626 D7 1.17857 -0.00029 -0.00077 -0.05920 -0.05993 1.11864 D8 -0.99508 -0.00050 -0.00130 -0.07165 -0.07298 -1.06805 D9 -3.05352 0.00015 -0.00071 -0.05542 -0.05613 -3.10965 D10 -0.00000 -0.00018 0.00000 0.00000 0.00001 0.00000 D11 -2.06654 -0.00020 -0.00030 0.00094 0.00066 -2.06588 D12 2.08161 -0.00048 0.00017 -0.00144 -0.00125 2.08036 D13 2.17777 0.00111 0.00048 0.02077 0.02123 2.19900 D14 0.11124 0.00108 0.00018 0.02171 0.02188 0.13312 D15 -2.02379 0.00080 0.00065 0.01933 0.01997 -2.00382 D16 -2.05873 -0.00037 -0.00006 -0.00496 -0.00504 -2.06376 D17 2.15792 -0.00040 -0.00036 -0.00402 -0.00438 2.15354 D18 0.02289 -0.00068 0.00012 -0.00640 -0.00629 0.01660 D19 -0.98419 0.00020 0.00032 0.00272 0.00308 -0.98111 D20 1.10216 0.00019 0.00029 0.00268 0.00298 1.10514 D21 -3.07681 -0.00010 0.00036 -0.00295 -0.00257 -3.07937 D22 3.06285 -0.00024 -0.00049 -0.01435 -0.01478 3.04807 D23 -1.13398 -0.00025 -0.00051 -0.01439 -0.01488 -1.14886 D24 0.97024 -0.00055 -0.00044 -0.02002 -0.02043 0.94981 D25 1.04977 0.00028 -0.00012 -0.00012 -0.00029 1.04948 D26 3.13613 0.00027 -0.00015 -0.00017 -0.00039 3.13574 D27 -1.04284 -0.00002 -0.00008 -0.00580 -0.00594 -1.04878 Item Value Threshold Converged? Maximum Force 0.004288 0.000450 NO RMS Force 0.000842 0.000300 NO Maximum Displacement 0.119108 0.001800 NO RMS Displacement 0.027655 0.001200 NO Predicted change in Energy=-2.406471D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057247 0.021666 -0.056544 2 6 0 0.018829 0.037068 1.474933 3 6 0 1.439280 -0.018200 2.090140 4 35 0 2.985195 -0.101957 0.832618 5 6 0 -0.833845 -1.091286 2.069825 6 1 0 -1.098802 0.126556 -0.369663 7 1 0 0.514321 0.836081 -0.501515 8 1 0 0.326097 -0.916284 -0.463890 9 1 0 -1.868248 -1.019517 1.725351 10 1 0 -0.444838 -2.066597 1.764169 11 1 0 -0.844676 -1.061217 3.162692 12 1 0 -0.411364 0.988951 1.802484 13 1 0 1.578006 -0.905785 2.700362 14 1 0 1.655401 0.859426 2.691152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533443 0.000000 3 C 2.617143 1.548940 0.000000 4 Br 3.172120 3.038293 1.994550 0.000000 5 C 2.522540 1.534318 2.513766 4.134551 0.000000 6 H 1.092649 2.158621 3.537435 4.263417 2.739424 7 H 1.089937 2.188671 2.881323 2.960581 3.484836 8 H 1.092078 2.182277 2.927252 3.068364 2.792096 9 H 2.745712 2.177187 3.474975 5.019442 1.092613 10 H 2.797510 2.173489 2.802158 4.061123 1.093611 11 H 3.486569 2.190982 2.730331 4.584467 1.093335 12 H 2.125330 1.094731 2.126495 3.696936 2.139473 13 H 3.336877 2.195832 1.086012 2.472810 2.499802 14 H 3.344375 2.198597 1.085427 2.479266 3.222991 6 7 8 9 10 6 H 0.000000 7 H 1.767194 0.000000 8 H 1.768257 1.762847 0.000000 9 H 2.508907 3.752174 3.101384 0.000000 10 H 3.129030 3.805108 2.623320 1.767479 0.000000 11 H 3.735361 4.344310 3.813635 1.765047 1.768199 12 H 2.436087 2.487705 3.051266 2.482419 3.055972 13 H 4.201914 3.797043 3.402921 3.583329 2.513133 14 H 4.182263 3.390536 3.856746 4.108443 3.719128 11 12 13 14 11 H 0.000000 12 H 2.498222 0.000000 13 H 2.471294 2.890295 0.000000 14 H 3.187727 2.253448 1.766931 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8080091 1.4641824 1.3010378 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.8010858471 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.80D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.017620 -0.000296 -0.004047 Rot= 0.999998 0.000105 -0.001693 0.001385 Ang= 0.25 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04109897 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000138341 -0.000652913 0.000818223 2 6 0.000404490 0.000905590 -0.001475288 3 6 0.000101334 -0.000537426 0.000360419 4 35 0.000094991 0.000274298 -0.000034129 5 6 -0.000409578 -0.000262367 0.000126427 6 1 -0.000034685 -0.000051695 0.000076334 7 1 -0.000009005 0.000075988 0.000142982 8 1 -0.000025130 0.000136011 -0.000103467 9 1 0.000097289 -0.000002167 0.000064076 10 1 -0.000128057 -0.000367915 -0.000002364 11 1 0.000175494 0.000204782 -0.000181539 12 1 -0.000196051 0.000334014 0.000063311 13 1 0.000046051 0.000003237 0.000039997 14 1 0.000021197 -0.000059436 0.000105018 ------------------------------------------------------------------- Cartesian Forces: Max 0.001475288 RMS 0.000363571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000918736 RMS 0.000214663 Search for a local minimum. Step number 4 out of a maximum of 74 on scan point 1 out of 101 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= -2.44D-04 DEPred=-2.41D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 8.4853D-01 6.0428D-01 Trust test= 1.02D+00 RLast= 2.01D-01 DXMaxT set to 6.04D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00293 0.00354 0.01481 0.03873 0.04674 Eigenvalues --- 0.05141 0.05365 0.05394 0.05500 0.05581 Eigenvalues --- 0.05627 0.13151 0.14528 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16025 0.16243 Eigenvalues --- 0.16717 0.17264 0.23854 0.29005 0.29241 Eigenvalues --- 0.31115 0.34287 0.34376 0.34500 0.34520 Eigenvalues --- 0.34611 0.34742 0.34931 0.35273 0.35382 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.96818180D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18694 -0.18694 Iteration 1 RMS(Cart)= 0.00620111 RMS(Int)= 0.00003138 Iteration 2 RMS(Cart)= 0.00003139 RMS(Int)= 0.00000722 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000722 Iteration 1 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89779 -0.00092 -0.00049 -0.00307 -0.00356 2.89422 R2 2.06481 0.00001 -0.00008 0.00006 -0.00003 2.06478 R3 2.05968 -0.00001 0.00020 -0.00013 0.00006 2.05975 R4 2.06373 -0.00009 0.00001 -0.00025 -0.00024 2.06349 R5 2.92707 0.00044 -0.00064 0.00177 0.00113 2.92820 R6 2.89944 0.00046 0.00050 0.00134 0.00185 2.90129 R7 2.06874 0.00039 -0.00025 0.00142 0.00117 2.06991 R8 3.76915 0.00008 0.00059 -0.00017 0.00041 3.76957 R9 2.05227 0.00003 -0.00027 0.00030 0.00003 2.05230 R10 2.05116 0.00001 0.00003 0.00002 0.00005 2.05121 R11 2.06474 -0.00011 0.00021 -0.00052 -0.00031 2.06443 R12 2.06662 0.00028 -0.00015 0.00100 0.00085 2.06748 R13 2.06610 -0.00018 0.00003 -0.00056 -0.00052 2.06558 A1 1.90978 -0.00012 -0.00057 -0.00062 -0.00119 1.90859 A2 1.95434 -0.00024 0.00009 -0.00190 -0.00181 1.95253 A3 1.94307 0.00028 0.00019 0.00207 0.00227 1.94534 A4 1.88721 0.00013 0.00029 0.00007 0.00036 1.88757 A5 1.88616 -0.00004 0.00009 0.00006 0.00015 1.88631 A6 1.88115 0.00001 -0.00008 0.00035 0.00027 1.88142 A7 2.02841 0.00040 0.00154 0.00151 0.00303 2.03144 A8 1.93079 -0.00021 0.00243 -0.00136 0.00107 1.93186 A9 1.86300 -0.00001 0.00019 -0.00145 -0.00125 1.86175 A10 1.90646 -0.00017 -0.00062 0.00009 -0.00057 1.90589 A11 1.84684 -0.00005 -0.00027 -0.00057 -0.00086 1.84599 A12 1.88079 0.00003 -0.00382 0.00190 -0.00192 1.87887 A13 2.05089 0.00005 -0.00380 0.00292 -0.00088 2.05000 A14 1.94924 0.00010 0.00063 -0.00064 -0.00001 1.94923 A15 1.95376 -0.00001 0.00075 0.00017 0.00092 1.95467 A16 1.79357 0.00007 0.00160 -0.00187 -0.00027 1.79330 A17 1.80157 -0.00015 0.00148 -0.00050 0.00099 1.80256 A18 1.90103 -0.00009 -0.00049 -0.00032 -0.00081 1.90022 A19 1.93433 0.00002 0.00216 -0.00172 0.00044 1.93477 A20 1.92817 0.00046 -0.00207 0.00529 0.00323 1.93140 A21 1.95286 -0.00048 0.00001 -0.00356 -0.00355 1.94931 A22 1.88307 -0.00017 -0.00007 -0.00023 -0.00030 1.88277 A23 1.87964 0.00014 -0.00033 0.00024 -0.00010 1.87954 A24 1.88328 0.00002 0.00030 -0.00000 0.00029 1.88357 D1 -3.08080 -0.00008 -0.01134 0.00136 -0.00997 -3.09076 D2 1.01569 0.00001 -0.01378 0.00121 -0.01258 1.00311 D3 -1.02591 0.00010 -0.01063 0.00050 -0.01013 -1.03604 D4 -0.98863 -0.00016 -0.01130 -0.00018 -0.01147 -1.00010 D5 3.10785 -0.00007 -0.01374 -0.00034 -0.01408 3.09377 D6 1.06626 0.00002 -0.01059 -0.00104 -0.01163 1.05462 D7 1.11864 -0.00013 -0.01120 0.00040 -0.01079 1.10785 D8 -1.06805 -0.00003 -0.01364 0.00025 -0.01340 -1.08146 D9 -3.10965 0.00005 -0.01049 -0.00046 -0.01096 -3.12061 D10 0.00000 0.00036 0.00000 0.00000 -0.00000 0.00000 D11 -2.06588 0.00014 0.00012 0.00090 0.00103 -2.06485 D12 2.08036 0.00018 -0.00023 0.00166 0.00142 2.08179 D13 2.19900 0.00024 0.00397 -0.00060 0.00337 2.20237 D14 0.13312 0.00002 0.00409 0.00030 0.00439 0.13751 D15 -2.00382 0.00007 0.00373 0.00106 0.00479 -1.99903 D16 -2.06376 0.00016 -0.00094 0.00135 0.00041 -2.06335 D17 2.15354 -0.00006 -0.00082 0.00225 0.00144 2.15497 D18 0.01660 -0.00001 -0.00118 0.00301 0.00183 0.01843 D19 -0.98111 0.00001 0.00058 -0.00761 -0.00703 -0.98814 D20 1.10514 0.00012 0.00056 -0.00558 -0.00502 1.10013 D21 -3.07937 0.00014 -0.00048 -0.00434 -0.00482 -3.08419 D22 3.04807 -0.00022 -0.00276 -0.00862 -0.01138 3.03670 D23 -1.14886 -0.00012 -0.00278 -0.00659 -0.00936 -1.15822 D24 0.94981 -0.00010 -0.00382 -0.00535 -0.00916 0.94065 D25 1.04948 -0.00009 -0.00005 -0.00900 -0.00906 1.04042 D26 3.13574 0.00001 -0.00007 -0.00696 -0.00705 3.12869 D27 -1.04878 0.00003 -0.00111 -0.00572 -0.00685 -1.05563 Item Value Threshold Converged? Maximum Force 0.000919 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.021691 0.001800 NO RMS Displacement 0.006201 0.001200 NO Predicted change in Energy=-9.859576D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056620 0.020633 -0.057528 2 6 0 0.020306 0.035932 1.472019 3 6 0 1.439837 -0.018853 2.090891 4 35 0 2.987866 -0.102162 0.835595 5 6 0 -0.834742 -1.090651 2.069373 6 1 0 -1.099775 0.115077 -0.368588 7 1 0 0.505552 0.842633 -0.500603 8 1 0 0.336256 -0.911861 -0.467971 9 1 0 -1.870915 -1.013062 1.732070 10 1 0 -0.453791 -2.069002 1.761681 11 1 0 -0.837895 -1.059388 3.161980 12 1 0 -0.410279 0.988622 1.798775 13 1 0 1.577710 -0.906889 2.700679 14 1 0 1.654600 0.857876 2.693741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531557 0.000000 3 C 2.618519 1.549539 0.000000 4 Br 3.175160 3.038177 1.994768 0.000000 5 C 2.522723 1.535294 2.514543 4.136623 0.000000 6 H 1.092635 2.156080 3.537881 4.266856 2.732705 7 H 1.089971 2.185742 2.886327 2.973205 3.484070 8 H 1.091952 2.182132 2.926282 3.063647 2.800235 9 H 2.750064 2.178240 3.475382 5.024057 1.092450 10 H 2.798900 2.177021 2.810217 4.070761 1.094061 11 H 3.484546 2.189109 2.723602 4.578733 1.093059 12 H 2.123190 1.095349 2.126797 3.696608 2.139339 13 H 3.337519 2.196366 1.086029 2.472784 2.500448 14 H 3.346450 2.199798 1.085452 2.480317 3.222331 6 7 8 9 10 6 H 0.000000 7 H 1.767439 0.000000 8 H 1.768238 1.762945 0.000000 9 H 2.506016 3.751802 3.118016 0.000000 10 H 3.118581 3.809972 2.633344 1.767520 0.000000 11 H 3.729994 4.340166 3.817975 1.764629 1.768529 12 H 2.436380 2.479353 3.050784 2.478839 3.058159 13 H 4.199255 3.802440 3.403171 3.583642 2.521750 14 H 4.185235 3.394757 3.855700 4.105420 3.725677 11 12 13 14 11 H 0.000000 12 H 2.497104 0.000000 13 H 2.463981 2.891106 0.000000 14 H 3.179258 2.254281 1.766453 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8083170 1.4628055 1.2997005 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.7081544193 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.82D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.004851 -0.001141 -0.000769 Rot= 1.000000 0.000150 0.000499 -0.000003 Ang= 0.06 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04110907 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073139 -0.000538687 0.000222508 2 6 -0.000007272 0.000900823 -0.000198874 3 6 0.000005001 -0.000759273 0.000023086 4 35 -0.000003235 0.000355058 0.000001026 5 6 -0.000026356 -0.000103820 0.000109970 6 1 -0.000001088 0.000011041 -0.000047850 7 1 0.000021560 0.000021084 -0.000054375 8 1 -0.000026020 0.000046479 -0.000058494 9 1 0.000037603 0.000049781 -0.000035227 10 1 -0.000020616 0.000016310 0.000008419 11 1 0.000025536 0.000005441 0.000014677 12 1 -0.000060348 0.000018742 0.000036839 13 1 0.000004686 -0.000027897 -0.000008645 14 1 -0.000022590 0.000004919 -0.000013060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900823 RMS 0.000215422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000425784 RMS 0.000093763 Search for a local minimum. Step number 5 out of a maximum of 74 on scan point 1 out of 101 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= -1.01D-05 DEPred=-9.86D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.42D-02 DXNew= 1.0163D+00 1.3264D-01 Trust test= 1.02D+00 RLast= 4.42D-02 DXMaxT set to 6.04D-01 ITU= 1 1 1 0 0 Eigenvalues --- 0.00300 0.00349 0.01464 0.03848 0.04556 Eigenvalues --- 0.05158 0.05360 0.05396 0.05524 0.05588 Eigenvalues --- 0.05625 0.13262 0.14556 0.15689 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16109 0.16501 Eigenvalues --- 0.16590 0.17820 0.23890 0.28686 0.29216 Eigenvalues --- 0.31230 0.34164 0.34368 0.34492 0.34519 Eigenvalues --- 0.34644 0.34739 0.35074 0.35277 0.35365 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-5.98797652D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17520 -0.21668 0.04148 Iteration 1 RMS(Cart)= 0.00086964 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000171 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89422 -0.00006 -0.00052 0.00018 -0.00034 2.89389 R2 2.06478 0.00002 0.00001 0.00004 0.00006 2.06484 R3 2.05975 0.00005 -0.00003 0.00019 0.00016 2.05990 R4 2.06349 -0.00003 -0.00004 -0.00006 -0.00010 2.06339 R5 2.92820 0.00000 0.00034 -0.00027 0.00007 2.92827 R6 2.90129 0.00005 0.00021 0.00004 0.00025 2.90154 R7 2.06991 0.00005 0.00026 -0.00007 0.00019 2.07010 R8 3.76957 -0.00002 -0.00006 -0.00002 -0.00008 3.76948 R9 2.05230 0.00002 0.00007 -0.00001 0.00006 2.05235 R10 2.05121 -0.00001 0.00000 -0.00003 -0.00003 2.05118 R11 2.06443 -0.00002 -0.00010 0.00002 -0.00008 2.06435 R12 2.06748 -0.00002 0.00018 -0.00024 -0.00006 2.06742 R13 2.06558 0.00002 -0.00010 0.00014 0.00004 2.06562 A1 1.90859 0.00004 -0.00008 0.00029 0.00020 1.90879 A2 1.95253 0.00002 -0.00034 0.00042 0.00008 1.95261 A3 1.94534 0.00009 0.00035 0.00042 0.00077 1.94611 A4 1.88757 -0.00004 -0.00000 -0.00039 -0.00040 1.88717 A5 1.88631 -0.00006 0.00001 -0.00033 -0.00033 1.88598 A6 1.88142 -0.00006 0.00006 -0.00045 -0.00039 1.88104 A7 2.03144 -0.00002 0.00019 -0.00036 -0.00017 2.03128 A8 1.93186 -0.00007 -0.00035 0.00115 0.00080 1.93266 A9 1.86175 0.00013 -0.00026 0.00037 0.00011 1.86186 A10 1.90589 -0.00002 0.00004 -0.00023 -0.00018 1.90571 A11 1.84599 0.00004 -0.00009 0.00015 0.00007 1.84605 A12 1.87887 -0.00005 0.00051 -0.00123 -0.00072 1.87815 A13 2.05000 -0.00002 0.00069 -0.00086 -0.00017 2.04983 A14 1.94923 0.00010 -0.00014 0.00014 -0.00000 1.94922 A15 1.95467 -0.00012 -0.00001 -0.00006 -0.00007 1.95460 A16 1.79330 0.00016 -0.00040 0.00028 -0.00013 1.79317 A17 1.80256 -0.00013 -0.00016 0.00036 0.00020 1.80276 A18 1.90022 0.00002 -0.00003 0.00024 0.00020 1.90042 A19 1.93477 -0.00010 -0.00040 -0.00029 -0.00069 1.93408 A20 1.93140 0.00004 0.00102 -0.00068 0.00034 1.93174 A21 1.94931 -0.00001 -0.00063 0.00046 -0.00017 1.94914 A22 1.88277 0.00003 -0.00004 0.00015 0.00011 1.88288 A23 1.87954 0.00005 0.00006 0.00026 0.00032 1.87986 A24 1.88357 -0.00000 -0.00001 0.00013 0.00012 1.88369 D1 -3.09076 -0.00007 0.00077 0.00047 0.00124 -3.08953 D2 1.00311 0.00004 0.00085 0.00007 0.00092 1.00404 D3 -1.03604 0.00006 0.00058 0.00071 0.00130 -1.03474 D4 -1.00010 -0.00008 0.00050 0.00043 0.00093 -0.99918 D5 3.09377 0.00003 0.00058 0.00003 0.00061 3.09439 D6 1.05462 0.00005 0.00031 0.00068 0.00099 1.05561 D7 1.10785 -0.00008 0.00059 0.00044 0.00103 1.10888 D8 -1.08146 0.00003 0.00068 0.00004 0.00072 -1.08074 D9 -3.12061 0.00005 0.00041 0.00068 0.00109 -3.11952 D10 0.00000 0.00043 -0.00000 0.00000 -0.00000 0.00000 D11 -2.06485 0.00015 0.00015 0.00015 0.00030 -2.06456 D12 2.08179 0.00014 0.00030 -0.00022 0.00008 2.08187 D13 2.20237 0.00030 -0.00029 0.00109 0.00080 2.20317 D14 0.13751 0.00002 -0.00014 0.00124 0.00110 0.13861 D15 -1.99903 0.00001 0.00001 0.00087 0.00089 -1.99814 D16 -2.06335 0.00025 0.00028 -0.00037 -0.00009 -2.06344 D17 2.15497 -0.00003 0.00043 -0.00022 0.00021 2.15519 D18 0.01843 -0.00004 0.00058 -0.00059 -0.00000 0.01843 D19 -0.98814 -0.00007 -0.00136 -0.00018 -0.00154 -0.98968 D20 1.10013 -0.00007 -0.00100 -0.00063 -0.00163 1.09850 D21 -3.08419 -0.00006 -0.00074 -0.00062 -0.00136 -3.08555 D22 3.03670 0.00003 -0.00138 -0.00041 -0.00179 3.03491 D23 -1.15822 0.00002 -0.00102 -0.00085 -0.00188 -1.16010 D24 0.94065 0.00004 -0.00076 -0.00085 -0.00161 0.93904 D25 1.04042 0.00002 -0.00158 0.00018 -0.00140 1.03902 D26 3.12869 0.00002 -0.00122 -0.00027 -0.00148 3.12720 D27 -1.05563 0.00003 -0.00095 -0.00026 -0.00121 -1.05684 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.002666 0.001800 NO RMS Displacement 0.000870 0.001200 YES Predicted change in Energy=-2.938724D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056191 0.020426 -0.057662 2 6 0 0.020167 0.035571 1.471738 3 6 0 1.439632 -0.018734 2.090894 4 35 0 2.987686 -0.101269 0.835646 5 6 0 -0.834754 -1.090893 2.069843 6 1 0 -1.099117 0.115756 -0.369326 7 1 0 0.506599 0.842196 -0.500582 8 1 0 0.336065 -0.911968 -0.468781 9 1 0 -1.871096 -1.012074 1.733481 10 1 0 -0.455004 -2.069465 1.761478 11 1 0 -0.836555 -1.059737 3.162476 12 1 0 -0.410991 0.988084 1.798599 13 1 0 1.577837 -0.906968 2.700371 14 1 0 1.653831 0.857980 2.693941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531379 0.000000 3 C 2.618265 1.549575 0.000000 4 Br 3.174585 3.038010 1.994725 0.000000 5 C 2.523384 1.535429 2.514518 4.136864 0.000000 6 H 1.092665 2.156094 3.537798 4.266264 2.734125 7 H 1.090053 2.185705 2.885741 2.971771 3.484702 8 H 1.091898 2.182484 2.927057 3.064287 2.801329 9 H 2.751023 2.177830 3.474966 5.024284 1.092409 10 H 2.799279 2.177364 2.811345 4.072232 1.094031 11 H 3.484969 2.189125 2.722683 4.577949 1.093078 12 H 2.123193 1.095452 2.126952 3.696616 2.138993 13 H 3.337192 2.196419 1.086058 2.472655 2.500398 14 H 3.346190 2.199771 1.085438 2.480441 3.221903 6 7 8 9 10 6 H 0.000000 7 H 1.767276 0.000000 8 H 1.768008 1.762720 0.000000 9 H 2.507938 3.752704 3.119542 0.000000 10 H 3.119359 3.810429 2.634321 1.767534 0.000000 11 H 3.731535 4.340438 3.818757 1.764816 1.768595 12 H 2.436057 2.479817 3.051115 2.477252 3.058091 13 H 4.199415 3.801740 3.403755 3.583443 2.522968 14 H 4.184880 3.394315 3.856428 4.104229 3.726474 11 12 13 14 11 H 0.000000 12 H 2.496965 0.000000 13 H 2.462959 2.891340 0.000000 14 H 3.177921 2.254341 1.766595 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8082193 1.4629318 1.2997186 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.7139860591 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.82D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000211 -0.000093 -0.000018 Rot= 1.000000 0.000006 0.000012 -0.000137 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) = -2732.04110940 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014932 -0.000467381 0.000081550 2 6 0.000015864 0.000912502 -0.000026615 3 6 -0.000003771 -0.000794531 0.000000565 4 35 0.000023219 0.000365613 0.000007277 5 6 -0.000004381 -0.000028447 0.000003677 6 1 -0.000008432 0.000001654 -0.000021677 7 1 -0.000001907 -0.000001094 -0.000003293 8 1 0.000003874 -0.000008893 -0.000007102 9 1 -0.000006065 0.000005391 -0.000010374 10 1 0.000000022 0.000010082 0.000004063 11 1 0.000004030 0.000008323 -0.000009907 12 1 -0.000000052 -0.000006335 -0.000009796 13 1 -0.000001799 0.000000545 -0.000007317 14 1 -0.000005670 0.000002572 -0.000001050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000912502 RMS 0.000208552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000460124 RMS 0.000094510 Search for a local minimum. Step number 6 out of a maximum of 74 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.30D-07 DEPred=-2.94D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 6.09D-03 DXMaxT set to 6.04D-01 ITU= 0 1 1 1 0 0 Eigenvalues --- 0.00300 0.00365 0.01448 0.03907 0.04562 Eigenvalues --- 0.05196 0.05356 0.05391 0.05532 0.05592 Eigenvalues --- 0.05615 0.12891 0.13697 0.14595 0.15999 Eigenvalues --- 0.16000 0.16000 0.16032 0.16165 0.16624 Eigenvalues --- 0.16824 0.17471 0.23840 0.28237 0.29326 Eigenvalues --- 0.31585 0.34202 0.34430 0.34459 0.34563 Eigenvalues --- 0.34701 0.34913 0.35199 0.35283 0.35498 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-2.47190300D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93067 0.05710 0.01286 -0.00063 Iteration 1 RMS(Cart)= 0.00013862 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89389 -0.00004 0.00007 -0.00023 -0.00017 2.89372 R2 2.06484 0.00002 -0.00000 0.00005 0.00005 2.06489 R3 2.05990 -0.00000 -0.00001 0.00002 0.00001 2.05991 R4 2.06339 0.00001 0.00001 0.00002 0.00003 2.06342 R5 2.92827 0.00003 -0.00002 0.00010 0.00008 2.92836 R6 2.90154 0.00000 -0.00004 0.00005 0.00001 2.90155 R7 2.07010 -0.00001 -0.00003 0.00001 -0.00002 2.07009 R8 3.76948 -0.00000 0.00000 -0.00002 -0.00002 3.76947 R9 2.05235 -0.00000 -0.00001 -0.00001 -0.00001 2.05234 R10 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R11 2.06435 0.00001 0.00001 0.00001 0.00002 2.06438 R12 2.06742 -0.00001 -0.00001 -0.00003 -0.00004 2.06738 R13 2.06562 -0.00001 0.00000 -0.00003 -0.00002 2.06559 A1 1.90879 0.00002 -0.00000 0.00017 0.00016 1.90895 A2 1.95261 0.00000 0.00002 -0.00001 0.00001 1.95262 A3 1.94611 0.00000 -0.00008 0.00012 0.00004 1.94614 A4 1.88717 -0.00001 0.00002 -0.00012 -0.00010 1.88707 A5 1.88598 -0.00001 0.00002 -0.00009 -0.00007 1.88591 A6 1.88104 -0.00000 0.00002 -0.00007 -0.00005 1.88099 A7 2.03128 0.00005 -0.00002 -0.00006 -0.00008 2.03119 A8 1.93266 -0.00018 -0.00006 0.00006 -0.00000 1.93265 A9 1.86186 0.00013 0.00001 -0.00004 -0.00003 1.86182 A10 1.90571 0.00002 0.00002 0.00004 0.00006 1.90577 A11 1.84605 0.00000 0.00001 0.00006 0.00007 1.84612 A12 1.87815 -0.00000 0.00006 -0.00007 -0.00001 1.87815 A13 2.04983 0.00003 0.00001 0.00013 0.00014 2.04997 A14 1.94922 0.00009 0.00000 -0.00006 -0.00006 1.94916 A15 1.95460 -0.00011 -0.00000 -0.00005 -0.00005 1.95455 A16 1.79317 0.00015 0.00002 -0.00010 -0.00008 1.79309 A17 1.80276 -0.00017 -0.00002 0.00004 0.00002 1.80278 A18 1.90042 0.00001 -0.00001 0.00005 0.00004 1.90046 A19 1.93408 -0.00001 0.00005 -0.00014 -0.00009 1.93398 A20 1.93174 0.00000 -0.00007 0.00010 0.00003 1.93177 A21 1.94914 -0.00001 0.00006 -0.00014 -0.00008 1.94906 A22 1.88288 0.00001 -0.00000 0.00006 0.00005 1.88294 A23 1.87986 0.00001 -0.00002 0.00009 0.00007 1.87993 A24 1.88369 0.00001 -0.00001 0.00004 0.00003 1.88372 D1 -3.08953 -0.00007 -0.00000 0.00005 0.00005 -3.08948 D2 1.00404 0.00003 0.00004 -0.00001 0.00004 1.00407 D3 -1.03474 0.00005 -0.00000 0.00007 0.00006 -1.03468 D4 -0.99918 -0.00007 0.00004 0.00001 0.00004 -0.99913 D5 3.09439 0.00003 0.00008 -0.00005 0.00003 3.09442 D6 1.05561 0.00005 0.00004 0.00002 0.00006 1.05567 D7 1.10888 -0.00008 0.00002 -0.00002 0.00001 1.10889 D8 -1.08074 0.00002 0.00007 -0.00008 -0.00001 -1.08075 D9 -3.11952 0.00005 0.00002 -0.00000 0.00002 -3.11950 D10 0.00000 0.00046 0.00000 0.00000 -0.00000 0.00000 D11 -2.06456 0.00017 -0.00003 0.00009 0.00006 -2.06450 D12 2.08187 0.00017 -0.00002 0.00011 0.00009 2.08196 D13 2.20317 0.00026 -0.00008 0.00007 -0.00002 2.20315 D14 0.13861 -0.00003 -0.00012 0.00016 0.00004 0.13866 D15 -1.99814 -0.00002 -0.00011 0.00018 0.00007 -1.99807 D16 -2.06344 0.00027 -0.00000 0.00004 0.00004 -2.06340 D17 2.15519 -0.00002 -0.00003 0.00014 0.00010 2.15529 D18 0.01843 -0.00002 -0.00003 0.00015 0.00013 0.01856 D19 -0.98968 -0.00004 0.00019 0.00006 0.00025 -0.98943 D20 1.09850 -0.00004 0.00018 0.00010 0.00028 1.09878 D21 -3.08555 -0.00004 0.00015 0.00013 0.00028 -3.08527 D22 3.03491 0.00002 0.00025 0.00006 0.00032 3.03522 D23 -1.16010 0.00003 0.00024 0.00011 0.00034 -1.15975 D24 0.93904 0.00003 0.00021 0.00014 0.00035 0.93939 D25 1.03902 0.00002 0.00021 0.00000 0.00021 1.03923 D26 3.12720 0.00002 0.00019 0.00005 0.00024 3.12744 D27 -1.05684 0.00002 0.00016 0.00008 0.00024 -1.05660 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000465 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-1.647667D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5314 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0919 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5496 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5354 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0955 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9947 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0861 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0854 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0924 -DE/DX = 0.0 ! ! R12 R(5,10) 1.094 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0931 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.3656 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.8763 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.5039 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.1268 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.0589 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.7755 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.3835 -DE/DX = 0.0 ! ! A8 A(1,2,5) 110.733 -DE/DX = -0.0002 ! ! A9 A(1,2,12) 106.6766 -DE/DX = 0.0001 ! ! A10 A(3,2,5) 109.1892 -DE/DX = 0.0 ! ! A11 A(3,2,12) 105.7709 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.6102 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.4465 -DE/DX = 0.0 ! ! A14 A(2,3,13) 111.6823 -DE/DX = 0.0001 ! ! A15 A(2,3,14) 111.9905 -DE/DX = -0.0001 ! ! A16 A(4,3,13) 102.741 -DE/DX = 0.0001 ! ! A17 A(4,3,14) 103.2905 -DE/DX = -0.0002 ! ! A18 A(13,3,14) 108.8862 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.8145 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.6805 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.6776 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.8812 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.7079 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9276 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -177.017 -DE/DX = -0.0001 ! ! D2 D(6,1,2,5) 57.527 -DE/DX = 0.0 ! ! D3 D(6,1,2,12) -59.2864 -DE/DX = 0.0001 ! ! D4 D(7,1,2,3) -57.2485 -DE/DX = -0.0001 ! ! D5 D(7,1,2,5) 177.2954 -DE/DX = 0.0 ! ! D6 D(7,1,2,12) 60.482 -DE/DX = 0.0001 ! ! D7 D(8,1,2,3) 63.5341 -DE/DX = -0.0001 ! ! D8 D(8,1,2,5) -61.9219 -DE/DX = 0.0 ! ! D9 D(8,1,2,12) -178.7353 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 0.0001 -DE/DX = 0.0005 ! ! D11 D(1,2,3,13) -118.2904 -DE/DX = 0.0002 ! ! D12 D(1,2,3,14) 119.2825 -DE/DX = 0.0002 ! ! D13 D(5,2,3,4) 126.2324 -DE/DX = 0.0003 ! ! D14 D(5,2,3,13) 7.9419 -DE/DX = 0.0 ! ! D15 D(5,2,3,14) -114.4852 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -118.2265 -DE/DX = 0.0003 ! ! D17 D(12,2,3,13) 123.483 -DE/DX = 0.0 ! ! D18 D(12,2,3,14) 1.0559 -DE/DX = 0.0 ! ! D19 D(1,2,5,9) -56.7047 -DE/DX = 0.0 ! ! D20 D(1,2,5,10) 62.9392 -DE/DX = 0.0 ! ! D21 D(1,2,5,11) -176.7891 -DE/DX = 0.0 ! ! D22 D(3,2,5,9) 173.8873 -DE/DX = 0.0 ! ! D23 D(3,2,5,10) -66.4688 -DE/DX = 0.0 ! ! D24 D(3,2,5,11) 53.8029 -DE/DX = 0.0 ! ! D25 D(12,2,5,9) 59.5317 -DE/DX = 0.0 ! ! D26 D(12,2,5,10) 179.1756 -DE/DX = 0.0 ! ! D27 D(12,2,5,11) -60.5527 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00756835 RMS(Int)= 0.00621145 Iteration 2 RMS(Cart)= 0.00008353 RMS(Int)= 0.00621128 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00621128 Iteration 1 RMS(Cart)= 0.00473293 RMS(Int)= 0.00388456 Iteration 2 RMS(Cart)= 0.00295997 RMS(Int)= 0.00431557 Iteration 3 RMS(Cart)= 0.00185099 RMS(Int)= 0.00494246 Iteration 4 RMS(Cart)= 0.00115742 RMS(Int)= 0.00542793 Iteration 5 RMS(Cart)= 0.00072371 RMS(Int)= 0.00575846 Iteration 6 RMS(Cart)= 0.00045250 RMS(Int)= 0.00597383 Iteration 7 RMS(Cart)= 0.00028293 RMS(Int)= 0.00611150 Iteration 8 RMS(Cart)= 0.00017690 RMS(Int)= 0.00619868 Iteration 9 RMS(Cart)= 0.00011060 RMS(Int)= 0.00625359 Iteration 10 RMS(Cart)= 0.00006915 RMS(Int)= 0.00628808 Iteration 11 RMS(Cart)= 0.00004324 RMS(Int)= 0.00630970 Iteration 12 RMS(Cart)= 0.00002703 RMS(Int)= 0.00632324 Iteration 13 RMS(Cart)= 0.00001690 RMS(Int)= 0.00633172 Iteration 14 RMS(Cart)= 0.00001057 RMS(Int)= 0.00633702 Iteration 15 RMS(Cart)= 0.00000661 RMS(Int)= 0.00634034 Iteration 16 RMS(Cart)= 0.00000413 RMS(Int)= 0.00634242 Iteration 17 RMS(Cart)= 0.00000258 RMS(Int)= 0.00634371 Iteration 18 RMS(Cart)= 0.00000161 RMS(Int)= 0.00634452 Iteration 19 RMS(Cart)= 0.00000101 RMS(Int)= 0.00634503 Iteration 20 RMS(Cart)= 0.00000063 RMS(Int)= 0.00634535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060997 0.007689 -0.053444 2 6 0 0.027132 0.042322 1.474932 3 6 0 1.445927 -0.029616 2.093960 4 35 0 2.996938 -0.047544 0.839644 5 6 0 -0.838076 -1.082850 2.060587 6 1 0 -1.105419 0.107668 -0.358673 7 1 0 0.505216 0.818809 -0.511422 8 1 0 0.320386 -0.933295 -0.455186 9 1 0 -1.872696 -0.993338 1.721556 10 1 0 -0.464618 -2.061543 1.745056 11 1 0 -0.843160 -1.060979 3.153427 12 1 0 -0.396572 0.994900 1.811204 13 1 0 1.588812 -0.919330 2.700181 14 1 0 1.655234 0.846014 2.700293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531306 0.000000 3 C 2.623653 1.549629 0.000000 4 Br 3.186161 3.038324 1.994809 0.000000 5 C 2.502450 1.535444 2.515370 4.155705 0.000000 6 H 1.092693 2.156165 3.541697 4.276609 2.709544 7 H 1.090072 2.185657 2.897029 2.963887 3.469290 8 H 1.091926 2.182472 2.929441 3.102429 2.773719 9 H 2.726707 2.177788 3.475730 5.038415 1.092426 10 H 2.771143 2.177392 2.810809 4.105890 1.094016 11 H 3.469560 2.189070 2.725087 4.596410 1.093070 12 H 2.136377 1.095449 2.127060 3.680560 2.138729 13 H 3.341210 2.205642 1.086053 2.490869 2.515075 14 H 3.351314 2.190467 1.085438 2.461834 3.216571 6 7 8 9 10 6 H 0.000000 7 H 1.767257 0.000000 8 H 1.768004 1.762723 0.000000 9 H 2.475536 3.731558 3.090537 0.000000 10 H 3.088977 3.785327 2.594271 1.767569 0.000000 11 H 3.710709 4.333917 3.793709 1.764872 1.768595 12 H 2.449084 2.497763 3.060799 2.477916 3.057916 13 H 4.203593 3.809161 3.400800 3.597947 2.536432 14 H 4.186124 3.411510 3.860674 4.097246 3.722920 11 12 13 14 11 H 0.000000 12 H 2.495524 0.000000 13 H 2.477899 2.897637 0.000000 14 H 3.175519 2.241105 1.766593 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9005633 1.4534680 1.2911269 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.4298134781 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.73D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.008238 0.017012 0.000310 Rot= 0.999977 -0.001503 0.000783 -0.006501 Ang= -0.77 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) = -2732.04098867 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001345630 0.002203706 -0.000241878 2 6 -0.001110939 -0.003154852 -0.000445533 3 6 0.000055667 0.003568183 -0.000352338 4 35 -0.000253281 -0.001115581 -0.000140719 5 6 0.000027475 0.000010928 0.002378670 6 1 0.000110603 0.000004302 0.000072633 7 1 -0.000044984 -0.000034282 -0.000382080 8 1 0.000119278 -0.000047525 0.000277672 9 1 0.000086573 0.000074427 0.000065334 10 1 0.000048318 0.000124446 0.000005811 11 1 -0.000196713 -0.000278954 0.000200893 12 1 0.000045010 0.000119310 -0.001445699 13 1 0.000298651 -0.000764417 -0.001351472 14 1 -0.000531286 -0.000709691 0.001358707 ------------------------------------------------------------------- Cartesian Forces: Max 0.003568183 RMS 0.001042531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002979603 RMS 0.000722913 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00300 0.00365 0.01443 0.03950 0.04498 Eigenvalues --- 0.05260 0.05357 0.05392 0.05533 0.05592 Eigenvalues --- 0.05615 0.12905 0.13705 0.14595 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.16163 0.16615 Eigenvalues --- 0.16824 0.17461 0.23852 0.28226 0.29327 Eigenvalues --- 0.31573 0.34202 0.34430 0.34459 0.34563 Eigenvalues --- 0.34702 0.34913 0.35197 0.35283 0.35498 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.86515907D-04 EMin= 2.99950085D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02285803 RMS(Int)= 0.00044639 Iteration 2 RMS(Cart)= 0.00045676 RMS(Int)= 0.00007400 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00007400 Iteration 1 RMS(Cart)= 0.00000371 RMS(Int)= 0.00000304 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000387 Iteration 4 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89375 0.00014 0.00000 -0.00304 -0.00304 2.89071 R2 2.06489 -0.00012 0.00000 0.00020 0.00020 2.06509 R3 2.05994 0.00011 0.00000 0.00044 0.00044 2.06037 R4 2.06344 -0.00002 0.00000 -0.00015 -0.00015 2.06329 R5 2.92837 -0.00063 0.00000 -0.00041 -0.00041 2.92796 R6 2.90157 0.00108 0.00000 0.00503 0.00503 2.90660 R7 2.07010 -0.00036 0.00000 -0.00052 -0.00052 2.06958 R8 3.76964 -0.00010 0.00000 -0.00031 -0.00031 3.76933 R9 2.05234 -0.00009 0.00000 -0.00027 -0.00027 2.05207 R10 2.05118 0.00008 0.00000 0.00017 0.00017 2.05135 R11 2.06439 -0.00010 0.00000 -0.00030 -0.00030 2.06408 R12 2.06739 -0.00010 0.00000 -0.00027 -0.00027 2.06712 R13 2.06560 0.00020 0.00000 0.00030 0.00030 2.06590 A1 1.90895 -0.00007 0.00000 0.00045 0.00045 1.90940 A2 1.95262 0.00064 0.00000 0.00395 0.00395 1.95657 A3 1.94615 -0.00054 0.00000 -0.00128 -0.00128 1.94488 A4 1.88708 -0.00018 0.00000 -0.00137 -0.00138 1.88571 A5 1.88591 0.00021 0.00000 -0.00056 -0.00056 1.88534 A6 1.88098 -0.00006 0.00000 -0.00137 -0.00136 1.87962 A7 2.03795 -0.00143 0.00000 -0.00352 -0.00363 2.03432 A8 1.90889 0.00298 0.00000 0.02377 0.02381 1.93271 A9 1.87947 -0.00096 0.00000 -0.01655 -0.01657 1.86289 A10 1.90660 -0.00130 0.00000 -0.00393 -0.00399 1.90262 A11 1.84613 0.00110 0.00000 0.00059 0.00051 1.84664 A12 1.87778 -0.00043 0.00000 -0.00158 -0.00148 1.87630 A13 2.05005 -0.00054 0.00000 -0.00179 -0.00207 2.04798 A14 1.96218 -0.00073 0.00000 -0.01511 -0.01525 1.94693 A15 1.94147 0.00078 0.00000 0.01477 0.01470 1.95618 A16 1.81453 -0.00050 0.00000 -0.02126 -0.02157 1.79296 A17 1.78090 0.00107 0.00000 0.02378 0.02358 1.80448 A18 1.90042 0.00003 0.00000 0.00127 0.00136 1.90178 A19 1.93398 -0.00013 0.00000 -0.00178 -0.00178 1.93220 A20 1.93177 -0.00020 0.00000 -0.00001 -0.00001 1.93177 A21 1.94905 0.00054 0.00000 0.00106 0.00106 1.95012 A22 1.88293 0.00011 0.00000 0.00062 0.00062 1.88355 A23 1.87993 -0.00018 0.00000 0.00010 0.00010 1.88003 A24 1.88372 -0.00015 0.00000 0.00005 0.00005 1.88377 D1 -3.09989 -0.00013 0.00000 0.00203 0.00201 -3.09787 D2 1.00774 0.00020 0.00000 -0.01024 -0.01030 0.99744 D3 -1.02794 -0.00035 0.00000 -0.01188 -0.01181 -1.03976 D4 -1.00954 -0.00001 0.00000 0.00312 0.00311 -1.00643 D5 3.09809 0.00033 0.00000 -0.00915 -0.00921 3.08889 D6 1.06241 -0.00023 0.00000 -0.01079 -0.01072 1.05169 D7 1.09848 -0.00001 0.00000 0.00323 0.00322 1.10170 D8 -1.07707 0.00032 0.00000 -0.00904 -0.00910 -1.08617 D9 -3.11276 -0.00023 0.00000 -0.01068 -0.01061 -3.12336 D10 0.06283 -0.00191 0.00000 0.00000 0.00001 0.06284 D11 -2.04159 -0.00018 0.00000 0.04343 0.04334 -1.99826 D12 2.10502 -0.00027 0.00000 0.04184 0.04192 2.14694 D13 2.23954 -0.00007 0.00000 0.02628 0.02625 2.26580 D14 0.13512 0.00166 0.00000 0.06971 0.06958 0.20470 D15 -2.00145 0.00157 0.00000 0.06812 0.06816 -1.93328 D16 -2.02703 -0.00062 0.00000 0.02286 0.02289 -2.00413 D17 2.15174 0.00111 0.00000 0.06630 0.06622 2.21796 D18 0.01517 0.00102 0.00000 0.06470 0.06480 0.07997 D19 -0.99490 -0.00025 0.00000 0.00073 0.00074 -0.99417 D20 1.09330 -0.00033 0.00000 0.00034 0.00035 1.09365 D21 -3.09075 -0.00029 0.00000 0.00111 0.00111 -3.08963 D22 3.03808 0.00037 0.00000 -0.00926 -0.00929 3.02879 D23 -1.15690 0.00029 0.00000 -0.00965 -0.00968 -1.16658 D24 0.94224 0.00032 0.00000 -0.00889 -0.00892 0.93333 D25 1.04185 -0.00004 0.00000 -0.00713 -0.00711 1.03474 D26 3.13005 -0.00011 0.00000 -0.00752 -0.00750 3.12255 D27 -1.05400 -0.00008 0.00000 -0.00676 -0.00673 -1.06073 Item Value Threshold Converged? Maximum Force 0.002259 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.090071 0.001800 NO RMS Displacement 0.022877 0.001200 NO Predicted change in Energy=-2.490397D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053392 0.008920 -0.060405 2 6 0 0.024245 0.036376 1.467073 3 6 0 1.441579 -0.026182 2.089909 4 35 0 2.993703 -0.023257 0.837107 5 6 0 -0.840581 -1.080085 2.076472 6 1 0 -1.096401 0.103100 -0.372605 7 1 0 0.510004 0.824456 -0.514548 8 1 0 0.336406 -0.928177 -0.462933 9 1 0 -1.876855 -0.991578 1.742781 10 1 0 -0.471894 -2.063986 1.772224 11 1 0 -0.838558 -1.042975 3.169070 12 1 0 -0.400284 0.993800 1.787265 13 1 0 1.589933 -0.943059 2.652518 14 1 0 1.640203 0.821554 2.738188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529696 0.000000 3 C 2.619164 1.549411 0.000000 4 Br 3.176689 3.036131 1.994645 0.000000 5 C 2.524251 1.538108 2.513792 4.165891 0.000000 6 H 1.092797 2.155159 3.538648 4.267121 2.731913 7 H 1.090302 2.187202 2.893892 2.952008 3.487799 8 H 1.091844 2.180075 2.924381 3.093576 2.803026 9 H 2.752725 2.178734 3.473398 5.047794 1.092266 10 H 2.798324 2.179631 2.813352 4.129089 1.093874 11 H 3.486040 2.192309 2.719831 4.600445 1.093230 12 H 2.122312 1.095176 2.127068 3.668291 2.139742 13 H 3.311605 2.194527 1.085910 2.472311 2.501600 14 H 3.370573 2.200809 1.085529 2.481890 3.195057 6 7 8 9 10 6 H 0.000000 7 H 1.766646 0.000000 8 H 1.767662 1.761965 0.000000 9 H 2.506449 3.753746 3.125335 0.000000 10 H 3.112324 3.812682 2.634263 1.767723 0.000000 11 H 3.731411 4.344532 3.819053 1.764937 1.768639 12 H 2.437819 2.481058 3.049607 2.474664 3.058661 13 H 4.178780 3.784265 3.358212 3.584493 2.506496 14 H 4.205022 3.443494 3.874096 4.080193 3.704103 11 12 13 14 11 H 0.000000 12 H 2.499984 0.000000 13 H 2.484829 2.908788 0.000000 14 H 3.131514 2.257767 1.767406 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8990599 1.4543232 1.2890671 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.4437351267 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.79D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.005948 0.003635 -0.001921 Rot= 0.999995 0.000189 -0.000168 -0.003127 Ang= 0.36 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04124386 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071721 -0.000938944 -0.000778454 2 6 -0.000528525 0.001497128 0.001362926 3 6 -0.000156726 -0.001761149 -0.000599791 4 35 0.000071153 0.000777487 0.000128464 5 6 0.000614321 0.000866318 -0.000207289 6 1 0.000020466 -0.000098209 0.000073740 7 1 -0.000045190 -0.000085830 0.000458502 8 1 0.000029825 -0.000202602 -0.000233605 9 1 -0.000063714 -0.000011327 0.000008280 10 1 0.000055784 -0.000020522 -0.000053604 11 1 0.000073018 0.000080879 -0.000113580 12 1 -0.000156608 0.000181764 -0.000173499 13 1 0.000234317 -0.000143960 0.000049158 14 1 -0.000219845 -0.000141034 0.000078753 ------------------------------------------------------------------- Cartesian Forces: Max 0.001761149 RMS 0.000529176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001191352 RMS 0.000299916 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.55D-04 DEPred=-2.49D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 1.0163D+00 4.8753D-01 Trust test= 1.02D+00 RLast= 1.63D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00299 0.00365 0.01384 0.03852 0.04558 Eigenvalues --- 0.05210 0.05345 0.05387 0.05539 0.05593 Eigenvalues --- 0.05627 0.12889 0.13613 0.14595 0.15940 Eigenvalues --- 0.16000 0.16003 0.16044 0.16238 0.16528 Eigenvalues --- 0.16998 0.17417 0.24014 0.28325 0.29823 Eigenvalues --- 0.31620 0.34236 0.34435 0.34481 0.34562 Eigenvalues --- 0.34705 0.34912 0.35281 0.35340 0.35489 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.70186332D-05 EMin= 2.98819134D-03 Quartic linear search produced a step of 0.05205. Iteration 1 RMS(Cart)= 0.00365812 RMS(Int)= 0.00000992 Iteration 2 RMS(Cart)= 0.00000922 RMS(Int)= 0.00000441 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000441 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89071 0.00050 -0.00016 0.00194 0.00178 2.89249 R2 2.06509 -0.00005 0.00001 -0.00015 -0.00014 2.06495 R3 2.06037 -0.00028 0.00002 -0.00086 -0.00083 2.05954 R4 2.06329 0.00027 -0.00001 0.00084 0.00083 2.06412 R5 2.92796 -0.00015 -0.00002 -0.00055 -0.00057 2.92739 R6 2.90660 -0.00119 0.00026 -0.00444 -0.00417 2.90243 R7 2.06958 0.00017 -0.00003 0.00054 0.00051 2.07010 R8 3.76933 -0.00002 -0.00002 -0.00022 -0.00024 3.76910 R9 2.05207 0.00018 -0.00001 0.00055 0.00054 2.05261 R10 2.05135 -0.00010 0.00001 -0.00031 -0.00030 2.05105 R11 2.06408 0.00006 -0.00002 0.00017 0.00015 2.06423 R12 2.06712 0.00005 -0.00001 0.00016 0.00015 2.06727 R13 2.06590 -0.00011 0.00002 -0.00035 -0.00034 2.06557 A1 1.90940 -0.00004 0.00002 -0.00021 -0.00018 1.90921 A2 1.95657 -0.00057 0.00021 -0.00407 -0.00386 1.95271 A3 1.94488 0.00033 -0.00007 0.00241 0.00234 1.94722 A4 1.88571 0.00026 -0.00007 0.00115 0.00107 1.88678 A5 1.88534 -0.00009 -0.00003 -0.00016 -0.00019 1.88516 A6 1.87962 0.00013 -0.00007 0.00098 0.00091 1.88053 A7 2.03432 -0.00012 -0.00019 -0.00195 -0.00215 2.03217 A8 1.93271 -0.00008 0.00124 0.00154 0.00279 1.93549 A9 1.86289 0.00021 -0.00086 -0.00134 -0.00221 1.86069 A10 1.90262 -0.00011 -0.00021 -0.00009 -0.00030 1.90231 A11 1.84664 0.00020 0.00003 0.00161 0.00163 1.84828 A12 1.87630 -0.00007 -0.00008 0.00036 0.00029 1.87659 A13 2.04798 0.00029 -0.00011 0.00195 0.00183 2.04981 A14 1.94693 0.00042 -0.00079 0.00069 -0.00011 1.94682 A15 1.95618 -0.00048 0.00077 -0.00131 -0.00055 1.95562 A16 1.79296 0.00010 -0.00112 -0.00224 -0.00338 1.78958 A17 1.80448 -0.00030 0.00123 0.00177 0.00298 1.80747 A18 1.90178 -0.00004 0.00007 -0.00101 -0.00094 1.90084 A19 1.93220 0.00009 -0.00009 0.00053 0.00043 1.93263 A20 1.93177 -0.00007 -0.00000 -0.00027 -0.00028 1.93149 A21 1.95012 -0.00016 0.00006 -0.00117 -0.00112 1.94900 A22 1.88355 0.00001 0.00003 0.00033 0.00036 1.88392 A23 1.88003 0.00004 0.00001 0.00033 0.00033 1.88037 A24 1.88377 0.00009 0.00000 0.00032 0.00032 1.88409 D1 -3.09787 -0.00019 0.00010 -0.00381 -0.00371 -3.10159 D2 0.99744 0.00014 -0.00054 -0.00345 -0.00399 0.99345 D3 -1.03976 0.00014 -0.00061 -0.00392 -0.00453 -1.04429 D4 -1.00643 -0.00026 0.00016 -0.00511 -0.00495 -1.01138 D5 3.08889 0.00007 -0.00048 -0.00474 -0.00522 3.08366 D6 1.05169 0.00008 -0.00056 -0.00522 -0.00577 1.04592 D7 1.10170 -0.00025 0.00017 -0.00499 -0.00483 1.09688 D8 -1.08617 0.00008 -0.00047 -0.00462 -0.00510 -1.09127 D9 -3.12336 0.00008 -0.00055 -0.00510 -0.00564 -3.12901 D10 0.06284 0.00099 0.00000 0.00000 -0.00000 0.06284 D11 -1.99826 0.00032 0.00226 0.00103 0.00328 -1.99497 D12 2.14694 0.00041 0.00218 0.00280 0.00498 2.15192 D13 2.26580 0.00068 0.00137 0.00049 0.00185 2.26765 D14 0.20470 0.00001 0.00362 0.00152 0.00514 0.20984 D15 -1.93328 0.00010 0.00355 0.00328 0.00683 -1.92645 D16 -2.00413 0.00066 0.00119 0.00169 0.00288 -2.00125 D17 2.21796 -0.00002 0.00345 0.00273 0.00617 2.22413 D18 0.07997 0.00008 0.00337 0.00449 0.00787 0.08784 D19 -0.99417 -0.00017 0.00004 -0.00258 -0.00255 -0.99671 D20 1.09365 -0.00014 0.00002 -0.00200 -0.00199 1.09166 D21 -3.08963 -0.00018 0.00006 -0.00258 -0.00252 -3.09215 D22 3.02879 0.00013 -0.00048 -0.00112 -0.00161 3.02718 D23 -1.16658 0.00016 -0.00050 -0.00054 -0.00105 -1.16763 D24 0.93333 0.00013 -0.00046 -0.00111 -0.00158 0.93174 D25 1.03474 -0.00001 -0.00037 -0.00315 -0.00352 1.03122 D26 3.12255 0.00002 -0.00039 -0.00257 -0.00296 3.11959 D27 -1.06073 -0.00001 -0.00035 -0.00314 -0.00349 -1.06422 Item Value Threshold Converged? Maximum Force 0.001191 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.010768 0.001800 NO RMS Displacement 0.003658 0.001200 NO Predicted change in Energy=-9.120493D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052663 0.008169 -0.061548 2 6 0 0.022865 0.035377 1.466985 3 6 0 1.440399 -0.027012 2.088633 4 35 0 2.993785 -0.023505 0.837599 5 6 0 -0.840421 -1.078334 2.078025 6 1 0 -1.095609 0.098305 -0.374897 7 1 0 0.507929 0.827865 -0.510584 8 1 0 0.342104 -0.926317 -0.466495 9 1 0 -1.877524 -0.989441 1.746764 10 1 0 -0.472712 -2.062701 1.773823 11 1 0 -0.835276 -1.039616 3.170378 12 1 0 -0.402121 0.993805 1.784486 13 1 0 1.590456 -0.945787 2.648238 14 1 0 1.636896 0.818098 2.740709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530640 0.000000 3 C 2.617967 1.549109 0.000000 4 Br 3.176526 3.037426 1.994520 0.000000 5 C 2.525633 1.535899 2.511479 4.165628 0.000000 6 H 1.092725 2.155800 3.537799 4.267099 2.732476 7 H 1.089861 2.184972 2.890716 2.953287 3.486049 8 H 1.092286 2.182914 2.922957 3.089845 2.809992 9 H 2.755963 2.177156 3.471564 5.048690 1.092346 10 H 2.798845 2.177540 2.811250 4.129339 1.093951 11 H 3.486500 2.189421 2.715554 4.597396 1.093051 12 H 2.121660 1.095448 2.128251 3.669291 2.138231 13 H 3.309503 2.194398 1.086196 2.469484 2.500375 14 H 3.370940 2.200027 1.085369 2.484205 3.189467 6 7 8 9 10 6 H 0.000000 7 H 1.766919 0.000000 8 H 1.767841 1.762553 0.000000 9 H 2.509188 3.753479 3.135163 0.000000 10 H 3.110458 3.812551 2.640894 1.768083 0.000000 11 H 3.732508 4.340641 3.824383 1.765071 1.768763 12 H 2.438397 2.474484 3.050845 2.472145 3.057340 13 H 4.176652 3.780987 3.355640 3.583496 2.503749 14 H 4.206149 3.441739 3.873710 4.075079 3.699232 11 12 13 14 11 H 0.000000 12 H 2.498625 0.000000 13 H 2.483064 2.911778 0.000000 14 H 3.122075 2.258944 1.766918 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9015705 1.4544764 1.2889577 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.4687476166 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.80D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000204 -0.000925 -0.000261 Rot= 1.000000 0.000167 0.000083 0.000020 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) = -2732.04125413 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059109 -0.001264859 -0.000276387 2 6 -0.000025364 0.002215609 0.000347272 3 6 -0.000078887 -0.002241308 -0.000186115 4 35 0.000021445 0.001031736 0.000075832 5 6 0.000182890 0.000242484 -0.000135197 6 1 -0.000011304 -0.000028784 0.000025144 7 1 0.000036846 0.000016152 0.000086116 8 1 -0.000034982 0.000038098 0.000028051 9 1 -0.000038332 -0.000058742 0.000036877 10 1 -0.000034439 -0.000043492 0.000013420 11 1 -0.000021659 -0.000021130 0.000018887 12 1 0.000035401 0.000068397 -0.000101035 13 1 0.000018759 0.000017513 0.000047695 14 1 0.000008736 0.000028324 0.000019441 ------------------------------------------------------------------- Cartesian Forces: Max 0.002241308 RMS 0.000556363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001241856 RMS 0.000257933 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.03D-05 DEPred=-9.12D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 1.0163D+00 7.2588D-02 Trust test= 1.13D+00 RLast= 2.42D-02 DXMaxT set to 6.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00301 0.00364 0.01324 0.04013 0.04575 Eigenvalues --- 0.05181 0.05357 0.05384 0.05515 0.05604 Eigenvalues --- 0.05616 0.12931 0.13746 0.14458 0.14667 Eigenvalues --- 0.16000 0.16035 0.16105 0.16342 0.16364 Eigenvalues --- 0.17014 0.17441 0.23763 0.27331 0.29665 Eigenvalues --- 0.31601 0.34213 0.34451 0.34558 0.34650 Eigenvalues --- 0.34722 0.34929 0.35278 0.35478 0.35552 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.43291671D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12081 -0.12081 Iteration 1 RMS(Cart)= 0.00085276 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89249 0.00016 0.00022 0.00068 0.00089 2.89338 R2 2.06495 0.00000 -0.00002 -0.00001 -0.00002 2.06493 R3 2.05954 -0.00000 -0.00010 0.00001 -0.00009 2.05945 R4 2.06412 -0.00006 0.00010 -0.00023 -0.00013 2.06399 R5 2.92739 0.00000 -0.00007 -0.00003 -0.00010 2.92729 R6 2.90243 -0.00016 -0.00050 -0.00042 -0.00092 2.90151 R7 2.07010 0.00002 0.00006 -0.00002 0.00005 2.07014 R8 3.76910 -0.00003 -0.00003 -0.00023 -0.00026 3.76884 R9 2.05261 0.00001 0.00007 0.00001 0.00007 2.05269 R10 2.05105 0.00003 -0.00004 0.00013 0.00010 2.05115 R11 2.06423 0.00002 0.00002 0.00006 0.00008 2.06431 R12 2.06727 0.00002 0.00002 0.00007 0.00009 2.06736 R13 2.06557 0.00002 -0.00004 0.00010 0.00006 2.06563 A1 1.90921 -0.00002 -0.00002 -0.00014 -0.00017 1.90905 A2 1.95271 -0.00012 -0.00047 -0.00060 -0.00106 1.95164 A3 1.94722 0.00002 0.00028 -0.00020 0.00009 1.94731 A4 1.88678 0.00008 0.00013 0.00056 0.00069 1.88747 A5 1.88516 0.00000 -0.00002 0.00009 0.00007 1.88522 A6 1.88053 0.00005 0.00011 0.00033 0.00044 1.88098 A7 2.03217 0.00012 -0.00026 -0.00002 -0.00029 2.03188 A8 1.93549 -0.00041 0.00034 0.00059 0.00093 1.93642 A9 1.86069 0.00029 -0.00027 -0.00124 -0.00151 1.85917 A10 1.90231 -0.00000 -0.00004 0.00027 0.00023 1.90255 A11 1.84828 0.00001 0.00020 -0.00049 -0.00029 1.84798 A12 1.87659 0.00002 0.00004 0.00089 0.00093 1.87752 A13 2.04981 0.00005 0.00022 0.00027 0.00049 2.05029 A14 1.94682 0.00031 -0.00001 0.00041 0.00040 1.94722 A15 1.95562 -0.00029 -0.00007 -0.00030 -0.00037 1.95525 A16 1.78958 0.00042 -0.00041 0.00042 0.00001 1.78960 A17 1.80747 -0.00046 0.00036 -0.00053 -0.00017 1.80729 A18 1.90084 -0.00002 -0.00011 -0.00030 -0.00042 1.90043 A19 1.93263 0.00009 0.00005 0.00072 0.00077 1.93340 A20 1.93149 0.00005 -0.00003 0.00030 0.00027 1.93176 A21 1.94900 0.00001 -0.00013 0.00025 0.00012 1.94912 A22 1.88392 -0.00007 0.00004 -0.00046 -0.00042 1.88350 A23 1.88037 -0.00006 0.00004 -0.00050 -0.00046 1.87991 A24 1.88409 -0.00004 0.00004 -0.00038 -0.00034 1.88375 D1 -3.10159 -0.00019 -0.00045 0.00143 0.00099 -3.10060 D2 0.99345 0.00008 -0.00048 0.00056 0.00008 0.99353 D3 -1.04429 0.00011 -0.00055 -0.00010 -0.00064 -1.04493 D4 -1.01138 -0.00018 -0.00060 0.00167 0.00107 -1.01031 D5 3.08366 0.00009 -0.00063 0.00079 0.00016 3.08382 D6 1.04592 0.00011 -0.00070 0.00013 -0.00056 1.04536 D7 1.09688 -0.00019 -0.00058 0.00154 0.00096 1.09783 D8 -1.09127 0.00008 -0.00062 0.00066 0.00005 -1.09122 D9 -3.12901 0.00011 -0.00068 0.00001 -0.00067 -3.12968 D10 0.06284 0.00124 -0.00000 0.00000 -0.00000 0.06283 D11 -1.99497 0.00039 0.00040 -0.00109 -0.00069 -1.99566 D12 2.15192 0.00041 0.00060 -0.00077 -0.00017 2.15175 D13 2.26765 0.00077 0.00022 0.00103 0.00125 2.26890 D14 0.20984 -0.00008 0.00062 -0.00006 0.00056 0.21040 D15 -1.92645 -0.00006 0.00083 0.00026 0.00108 -1.92537 D16 -2.00125 0.00079 0.00035 0.00194 0.00229 -1.99896 D17 2.22413 -0.00005 0.00075 0.00085 0.00160 2.22573 D18 0.08784 -0.00004 0.00095 0.00117 0.00212 0.08996 D19 -0.99671 -0.00011 -0.00031 0.00002 -0.00029 -0.99700 D20 1.09166 -0.00010 -0.00024 0.00010 -0.00014 1.09152 D21 -3.09215 -0.00010 -0.00030 -0.00000 -0.00031 -3.09246 D22 3.02718 0.00006 -0.00019 -0.00061 -0.00080 3.02638 D23 -1.16763 0.00006 -0.00013 -0.00052 -0.00065 -1.16828 D24 0.93174 0.00006 -0.00019 -0.00063 -0.00082 0.93092 D25 1.03122 0.00003 -0.00042 -0.00064 -0.00106 1.03016 D26 3.11959 0.00004 -0.00036 -0.00055 -0.00091 3.11869 D27 -1.06422 0.00004 -0.00042 -0.00066 -0.00108 -1.06530 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.002641 0.001800 NO RMS Displacement 0.000853 0.001200 YES Predicted change in Energy=-7.108688D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052595 0.008123 -0.062135 2 6 0 0.022663 0.034617 1.466898 3 6 0 1.440244 -0.027337 2.088347 4 35 0 2.994003 -0.022412 0.837999 5 6 0 -0.840503 -1.078274 2.078377 6 1 0 -1.095479 0.098875 -0.375475 7 1 0 0.508800 0.828056 -0.509618 8 1 0 0.341817 -0.926256 -0.467487 9 1 0 -1.878002 -0.989616 1.748161 10 1 0 -0.473531 -2.063019 1.774336 11 1 0 -0.834759 -1.039548 3.170759 12 1 0 -0.401629 0.993800 1.783135 13 1 0 1.591013 -0.945915 2.648159 14 1 0 1.636067 0.817813 2.740660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531113 0.000000 3 C 2.618091 1.549056 0.000000 4 Br 3.176938 3.037701 1.994382 0.000000 5 C 2.526430 1.535412 2.511250 4.166152 0.000000 6 H 1.092714 2.156086 3.537830 4.267445 2.733511 7 H 1.089815 2.184603 2.889413 2.952220 3.486033 8 H 1.092216 2.183342 2.923506 3.091168 2.811123 9 H 2.757673 2.177312 3.471666 5.049783 1.092385 10 H 2.799900 2.177340 2.811609 4.130932 1.093999 11 H 3.487262 2.189097 2.715110 4.597363 1.093083 12 H 2.120944 1.095472 2.127997 3.668281 2.138519 13 H 3.310185 2.194662 1.086235 2.469396 2.500888 14 H 3.370880 2.199758 1.085420 2.483966 3.188599 6 7 8 9 10 6 H 0.000000 7 H 1.767317 0.000000 8 H 1.767818 1.762745 0.000000 9 H 2.511371 3.754773 3.136990 0.000000 10 H 3.111638 3.813101 2.642497 1.767885 0.000000 11 H 3.733598 4.340307 3.825441 1.764832 1.768609 12 H 2.437604 2.472461 3.050348 2.472820 3.057677 13 H 4.177461 3.780174 3.356802 3.584127 2.504762 14 H 4.205771 3.440224 3.874153 4.074375 3.699105 11 12 13 14 11 H 0.000000 12 H 2.499521 0.000000 13 H 2.483193 2.912281 0.000000 14 H 3.120858 2.258324 1.766727 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9016993 1.4542598 1.2886351 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.4567660814 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.80D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000329 0.000044 -0.000071 Rot= 1.000000 -0.000019 0.000063 -0.000154 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) = -2732.04125484 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058080 -0.001349047 0.000013578 2 6 0.000086658 0.002483531 0.000001373 3 6 -0.000047111 -0.002216271 -0.000047345 4 35 0.000023788 0.001021621 0.000034101 5 6 0.000042768 0.000051051 -0.000051695 6 1 -0.000000321 -0.000002005 0.000007030 7 1 0.000005777 0.000007199 0.000006207 8 1 -0.000004546 0.000012580 -0.000000860 9 1 -0.000006895 -0.000008485 0.000000517 10 1 -0.000012762 -0.000013684 0.000007090 11 1 -0.000005163 -0.000004821 0.000011179 12 1 -0.000014852 0.000001638 0.000006624 13 1 -0.000017343 0.000008380 0.000007353 14 1 0.000008082 0.000008314 0.000004846 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483531 RMS 0.000576725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001278765 RMS 0.000261360 Search for a local minimum. Step number 4 out of a maximum of 74 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.16D-07 DEPred=-7.11D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 5.91D-03 DXMaxT set to 6.04D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00300 0.00365 0.01371 0.03991 0.04589 Eigenvalues --- 0.05139 0.05364 0.05382 0.05504 0.05604 Eigenvalues --- 0.05620 0.12797 0.13677 0.13869 0.14608 Eigenvalues --- 0.16026 0.16051 0.16109 0.16351 0.16397 Eigenvalues --- 0.17128 0.17395 0.24275 0.26880 0.29648 Eigenvalues --- 0.31543 0.34194 0.34434 0.34561 0.34668 Eigenvalues --- 0.34709 0.34921 0.35274 0.35484 0.35718 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.56667752D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91080 0.10105 -0.01185 Iteration 1 RMS(Cart)= 0.00015178 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89338 -0.00000 -0.00006 0.00009 0.00003 2.89341 R2 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R3 2.05945 0.00001 -0.00000 0.00002 0.00001 2.05947 R4 2.06399 -0.00001 0.00002 -0.00006 -0.00004 2.06395 R5 2.92729 0.00002 0.00000 0.00006 0.00006 2.92735 R6 2.90151 -0.00004 0.00003 -0.00018 -0.00015 2.90136 R7 2.07014 0.00001 0.00000 0.00002 0.00002 2.07017 R8 3.76884 0.00000 0.00002 -0.00002 0.00000 3.76884 R9 2.05269 -0.00001 -0.00000 -0.00002 -0.00002 2.05267 R10 2.05115 0.00001 -0.00001 0.00004 0.00003 2.05118 R11 2.06431 0.00000 -0.00000 0.00002 0.00002 2.06432 R12 2.06736 0.00001 -0.00001 0.00003 0.00002 2.06738 R13 2.06563 0.00001 -0.00001 0.00004 0.00004 2.06566 A1 1.90905 -0.00001 0.00001 -0.00010 -0.00009 1.90896 A2 1.95164 -0.00001 0.00005 -0.00015 -0.00010 1.95155 A3 1.94731 0.00001 0.00002 0.00007 0.00009 1.94739 A4 1.88747 0.00001 -0.00005 0.00009 0.00004 1.88752 A5 1.88522 0.00000 -0.00001 0.00003 0.00002 1.88524 A6 1.88098 0.00000 -0.00003 0.00007 0.00004 1.88102 A7 2.03188 0.00013 0.00000 -0.00007 -0.00007 2.03181 A8 1.93642 -0.00049 -0.00005 -0.00006 -0.00011 1.93632 A9 1.85917 0.00037 0.00011 -0.00004 0.00007 1.85924 A10 1.90255 0.00003 -0.00002 0.00007 0.00004 1.90259 A11 1.84798 0.00000 0.00005 0.00007 0.00012 1.84810 A12 1.87752 -0.00002 -0.00008 0.00004 -0.00004 1.87748 A13 2.05029 -0.00002 -0.00002 -0.00004 -0.00006 2.05023 A14 1.94722 0.00025 -0.00004 -0.00000 -0.00004 1.94718 A15 1.95525 -0.00025 0.00003 0.00000 0.00003 1.95528 A16 1.78960 0.00047 -0.00004 0.00023 0.00019 1.78979 A17 1.80729 -0.00043 0.00005 -0.00013 -0.00008 1.80721 A18 1.90043 -0.00000 0.00003 -0.00006 -0.00003 1.90039 A19 1.93340 0.00001 -0.00006 0.00012 0.00006 1.93346 A20 1.93176 0.00002 -0.00003 0.00018 0.00016 1.93192 A21 1.94912 0.00000 -0.00002 0.00006 0.00003 1.94915 A22 1.88350 -0.00002 0.00004 -0.00014 -0.00010 1.88339 A23 1.87991 -0.00001 0.00005 -0.00012 -0.00008 1.87983 A24 1.88375 -0.00001 0.00003 -0.00012 -0.00008 1.88366 D1 -3.10060 -0.00021 -0.00013 -0.00012 -0.00025 -3.10085 D2 0.99353 0.00007 -0.00005 -0.00010 -0.00016 0.99337 D3 -1.04493 0.00014 0.00000 -0.00010 -0.00009 -1.04502 D4 -1.01031 -0.00021 -0.00015 -0.00016 -0.00032 -1.01063 D5 3.08382 0.00007 -0.00008 -0.00015 -0.00023 3.08360 D6 1.04536 0.00013 -0.00002 -0.00014 -0.00016 1.04520 D7 1.09783 -0.00021 -0.00014 -0.00013 -0.00027 1.09757 D8 -1.09122 0.00007 -0.00006 -0.00011 -0.00018 -1.09140 D9 -3.12968 0.00014 -0.00001 -0.00011 -0.00011 -3.12979 D10 0.06283 0.00128 0.00000 0.00000 -0.00000 0.06283 D11 -1.99566 0.00047 0.00010 -0.00028 -0.00018 -1.99584 D12 2.15175 0.00046 0.00007 -0.00020 -0.00013 2.15162 D13 2.26890 0.00074 -0.00009 -0.00007 -0.00017 2.26873 D14 0.21040 -0.00007 0.00001 -0.00036 -0.00035 0.21006 D15 -1.92537 -0.00008 -0.00002 -0.00028 -0.00030 -1.92567 D16 -1.99896 0.00074 -0.00017 0.00004 -0.00013 -1.99909 D17 2.22573 -0.00007 -0.00007 -0.00024 -0.00031 2.22542 D18 0.08996 -0.00008 -0.00010 -0.00016 -0.00026 0.08970 D19 -0.99700 -0.00011 -0.00000 -0.00007 -0.00007 -0.99707 D20 1.09152 -0.00011 -0.00001 -0.00005 -0.00006 1.09146 D21 -3.09246 -0.00011 -0.00000 -0.00004 -0.00004 -3.09250 D22 3.02638 0.00006 0.00005 0.00001 0.00007 3.02645 D23 -1.16828 0.00006 0.00005 0.00003 0.00008 -1.16820 D24 0.93092 0.00006 0.00005 0.00005 0.00010 0.93102 D25 1.03016 0.00005 0.00005 -0.00013 -0.00008 1.03009 D26 3.11869 0.00005 0.00005 -0.00011 -0.00006 3.11862 D27 -1.06530 0.00005 0.00005 -0.00009 -0.00004 -1.06534 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000454 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-1.945902D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5311 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0898 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0922 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5491 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5354 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0955 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9944 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0862 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0854 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0924 -DE/DX = 0.0 ! ! R12 R(5,10) 1.094 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0931 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.3804 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.821 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.5725 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.1442 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.0154 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.772 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.4184 -DE/DX = 0.0001 ! ! A8 A(1,2,5) 110.9489 -DE/DX = -0.0005 ! ! A9 A(1,2,12) 106.5229 -DE/DX = 0.0004 ! ! A10 A(3,2,5) 109.008 -DE/DX = 0.0 ! ! A11 A(3,2,12) 105.8815 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.574 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.4731 -DE/DX = 0.0 ! ! A14 A(2,3,13) 111.5674 -DE/DX = 0.0003 ! ! A15 A(2,3,14) 112.0278 -DE/DX = -0.0003 ! ! A16 A(4,3,13) 102.5363 -DE/DX = 0.0005 ! ! A17 A(4,3,14) 103.5502 -DE/DX = -0.0004 ! ! A18 A(13,3,14) 108.8864 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.7759 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.6816 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.6763 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.9164 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.7107 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9307 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -177.6513 -DE/DX = -0.0002 ! ! D2 D(6,1,2,5) 56.9251 -DE/DX = 0.0001 ! ! D3 D(6,1,2,12) -59.8701 -DE/DX = 0.0001 ! ! D4 D(7,1,2,3) -57.8864 -DE/DX = -0.0002 ! ! D5 D(7,1,2,5) 176.69 -DE/DX = 0.0001 ! ! D6 D(7,1,2,12) 59.8948 -DE/DX = 0.0001 ! ! D7 D(8,1,2,3) 62.9013 -DE/DX = -0.0002 ! ! D8 D(8,1,2,5) -62.5223 -DE/DX = 0.0001 ! ! D9 D(8,1,2,12) -179.3175 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) 3.6001 -DE/DX = 0.0013 ! ! D11 D(1,2,3,13) -114.343 -DE/DX = 0.0005 ! ! D12 D(1,2,3,14) 123.2864 -DE/DX = 0.0005 ! ! D13 D(5,2,3,4) 129.9982 -DE/DX = 0.0007 ! ! D14 D(5,2,3,13) 12.0551 -DE/DX = -0.0001 ! ! D15 D(5,2,3,14) -110.3156 -DE/DX = -0.0001 ! ! D16 D(12,2,3,4) -114.5322 -DE/DX = 0.0007 ! ! D17 D(12,2,3,13) 127.5247 -DE/DX = -0.0001 ! ! D18 D(12,2,3,14) 5.154 -DE/DX = -0.0001 ! ! D19 D(1,2,5,9) -57.1239 -DE/DX = -0.0001 ! ! D20 D(1,2,5,10) 62.5397 -DE/DX = -0.0001 ! ! D21 D(1,2,5,11) -177.1848 -DE/DX = -0.0001 ! ! D22 D(3,2,5,9) 173.3988 -DE/DX = 0.0001 ! ! D23 D(3,2,5,10) -66.9376 -DE/DX = 0.0001 ! ! D24 D(3,2,5,11) 53.3379 -DE/DX = 0.0001 ! ! D25 D(12,2,5,9) 59.024 -DE/DX = 0.0 ! ! D26 D(12,2,5,10) 178.6875 -DE/DX = 0.0001 ! ! D27 D(12,2,5,11) -61.0369 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00757224 RMS(Int)= 0.00621102 Iteration 2 RMS(Cart)= 0.00008389 RMS(Int)= 0.00621085 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00621085 Iteration 1 RMS(Cart)= 0.00473531 RMS(Int)= 0.00388390 Iteration 2 RMS(Cart)= 0.00296132 RMS(Int)= 0.00431487 Iteration 3 RMS(Cart)= 0.00185172 RMS(Int)= 0.00494162 Iteration 4 RMS(Cart)= 0.00115780 RMS(Int)= 0.00542692 Iteration 5 RMS(Cart)= 0.00072389 RMS(Int)= 0.00575731 Iteration 6 RMS(Cart)= 0.00045258 RMS(Int)= 0.00597256 Iteration 7 RMS(Cart)= 0.00028295 RMS(Int)= 0.00611014 Iteration 8 RMS(Cart)= 0.00017690 RMS(Int)= 0.00619725 Iteration 9 RMS(Cart)= 0.00011059 RMS(Int)= 0.00625212 Iteration 10 RMS(Cart)= 0.00006914 RMS(Int)= 0.00628658 Iteration 11 RMS(Cart)= 0.00004323 RMS(Int)= 0.00630818 Iteration 12 RMS(Cart)= 0.00002702 RMS(Int)= 0.00632171 Iteration 13 RMS(Cart)= 0.00001689 RMS(Int)= 0.00633018 Iteration 14 RMS(Cart)= 0.00001056 RMS(Int)= 0.00633547 Iteration 15 RMS(Cart)= 0.00000660 RMS(Int)= 0.00633878 Iteration 16 RMS(Cart)= 0.00000413 RMS(Int)= 0.00634086 Iteration 17 RMS(Cart)= 0.00000258 RMS(Int)= 0.00634215 Iteration 18 RMS(Cart)= 0.00000161 RMS(Int)= 0.00634296 Iteration 19 RMS(Cart)= 0.00000101 RMS(Int)= 0.00634347 Iteration 20 RMS(Cart)= 0.00000063 RMS(Int)= 0.00634378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057810 -0.004525 -0.058163 2 6 0 0.029909 0.041418 1.469775 3 6 0 1.446810 -0.038280 2.090856 4 35 0 3.002729 0.030822 0.844950 5 6 0 -0.843350 -1.070197 2.068940 6 1 0 -1.102420 0.090767 -0.364324 7 1 0 0.506675 0.804863 -0.520757 8 1 0 0.325655 -0.947342 -0.454348 9 1 0 -1.879213 -0.970850 1.736596 10 1 0 -0.483042 -2.055068 1.757378 11 1 0 -0.840540 -1.041122 3.161656 12 1 0 -0.386869 1.000698 1.795625 13 1 0 1.601855 -0.957933 2.647713 14 1 0 1.637720 0.805656 2.746218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531143 0.000000 3 C 2.623604 1.549097 0.000000 4 Br 3.191201 3.037792 1.994478 0.000000 5 C 2.505453 1.535339 2.512004 4.183625 0.000000 6 H 1.092715 2.156043 3.541629 4.279975 2.708454 7 H 1.089838 2.184577 2.900908 2.948658 3.470583 8 H 1.092205 2.183429 2.925995 3.132364 2.783640 9 H 2.733578 2.177298 3.472408 5.062780 1.092399 10 H 2.771595 2.177404 2.811222 4.163420 1.094013 11 H 3.471949 2.189071 2.717401 4.613774 1.093106 12 H 2.134311 1.095491 2.128148 3.651550 2.138149 13 H 3.314398 2.203918 1.086227 2.487979 2.515275 14 H 3.375762 2.190531 1.085438 2.465449 3.183275 6 7 8 9 10 6 H 0.000000 7 H 1.767369 0.000000 8 H 1.767816 1.762782 0.000000 9 H 2.478770 3.733800 3.108413 0.000000 10 H 3.080560 3.787961 2.602457 1.767839 0.000000 11 H 3.712450 4.333914 3.800564 1.764816 1.768583 12 H 2.450585 2.490462 3.060217 2.473373 3.057518 13 H 4.181536 3.787621 3.354338 3.598352 2.518571 14 H 4.206532 3.457224 3.877904 4.067448 3.695833 11 12 13 14 11 H 0.000000 12 H 2.498176 0.000000 13 H 2.497268 2.918443 0.000000 14 H 3.118486 2.245135 1.766702 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9902128 1.4446906 1.2802156 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.1449181600 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.73D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.010166 0.016634 0.000734 Rot= 0.999978 -0.001421 0.001103 -0.006423 Ang= -0.76 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) = -2732.04126747 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001337465 0.001353418 -0.000215236 2 6 -0.000978935 -0.001605115 -0.000458578 3 6 -0.000123451 0.002173855 -0.000201089 4 35 -0.000299361 -0.000475457 -0.000184846 5 6 0.000059528 0.000039456 0.002358460 6 1 0.000117206 0.000008152 0.000068191 7 1 -0.000022045 -0.000023058 -0.000384444 8 1 0.000119875 -0.000045104 0.000285112 9 1 0.000087280 0.000074050 0.000058018 10 1 0.000040980 0.000119345 0.000004884 11 1 -0.000202707 -0.000276290 0.000205873 12 1 0.000070124 0.000115747 -0.001441034 13 1 0.000317910 -0.000684162 -0.001393751 14 1 -0.000523868 -0.000774837 0.001298440 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358460 RMS 0.000782776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002698769 RMS 0.000660021 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 3 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00300 0.00365 0.01373 0.04041 0.04531 Eigenvalues --- 0.05208 0.05369 0.05382 0.05505 0.05605 Eigenvalues --- 0.05621 0.12791 0.13702 0.13906 0.14609 Eigenvalues --- 0.16020 0.16054 0.16113 0.16345 0.16398 Eigenvalues --- 0.17123 0.17383 0.24328 0.26856 0.29647 Eigenvalues --- 0.31562 0.34194 0.34434 0.34561 0.34668 Eigenvalues --- 0.34711 0.34921 0.35274 0.35484 0.35721 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.12184800D-04 EMin= 2.99831915D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02491243 RMS(Int)= 0.00048292 Iteration 2 RMS(Cart)= 0.00050040 RMS(Int)= 0.00008040 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00008040 Iteration 1 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89344 0.00012 0.00000 -0.00035 -0.00035 2.89309 R2 2.06493 -0.00013 0.00000 0.00002 0.00002 2.06495 R3 2.05949 0.00013 0.00000 -0.00028 -0.00028 2.05921 R4 2.06397 -0.00002 0.00000 0.00017 0.00017 2.06413 R5 2.92737 -0.00078 0.00000 -0.00096 -0.00096 2.92640 R6 2.90137 0.00107 0.00000 -0.00064 -0.00064 2.90073 R7 2.07018 -0.00035 0.00000 0.00010 0.00010 2.07028 R8 3.76902 -0.00013 0.00000 -0.00083 -0.00083 3.76818 R9 2.05267 -0.00009 0.00000 0.00017 0.00017 2.05284 R10 2.05118 0.00009 0.00000 0.00022 0.00022 2.05140 R11 2.06433 -0.00009 0.00000 0.00002 0.00002 2.06435 R12 2.06739 -0.00010 0.00000 0.00008 0.00008 2.06747 R13 2.06567 0.00020 0.00000 0.00030 0.00030 2.06597 A1 1.90895 -0.00006 0.00000 -0.00032 -0.00032 1.90863 A2 1.95155 0.00062 0.00000 -0.00120 -0.00120 1.95034 A3 1.94740 -0.00055 0.00000 0.00122 0.00122 1.94862 A4 1.88752 -0.00018 0.00000 0.00062 0.00062 1.88814 A5 1.88523 0.00021 0.00000 -0.00050 -0.00050 1.88474 A6 1.88102 -0.00005 0.00000 0.00019 0.00019 1.88121 A7 2.03862 -0.00144 0.00000 -0.00667 -0.00680 2.03183 A8 1.91253 0.00270 0.00000 0.02639 0.02645 1.93898 A9 1.87685 -0.00071 0.00000 -0.01924 -0.01929 1.85757 A10 1.90342 -0.00123 0.00000 -0.00377 -0.00379 1.89962 A11 1.84812 0.00110 0.00000 0.00271 0.00259 1.85071 A12 1.87709 -0.00044 0.00000 -0.00040 -0.00027 1.87682 A13 2.05026 -0.00075 0.00000 -0.00113 -0.00141 2.04885 A14 1.96022 -0.00052 0.00000 -0.01462 -0.01474 1.94547 A15 1.94222 0.00064 0.00000 0.01406 0.01397 1.95619 A16 1.81133 -0.00016 0.00000 -0.02266 -0.02295 1.78838 A17 1.78546 0.00086 0.00000 0.02539 0.02516 1.81062 A18 1.90037 0.00003 0.00000 0.00030 0.00039 1.90076 A19 1.93346 -0.00014 0.00000 -0.00024 -0.00024 1.93322 A20 1.93192 -0.00019 0.00000 0.00101 0.00101 1.93293 A21 1.94915 0.00054 0.00000 0.00049 0.00049 1.94964 A22 1.88339 0.00011 0.00000 -0.00021 -0.00021 1.88318 A23 1.87984 -0.00018 0.00000 -0.00060 -0.00060 1.87923 A24 1.88366 -0.00015 0.00000 -0.00052 -0.00052 1.88314 D1 -3.11127 -0.00024 0.00000 -0.00020 -0.00024 -3.11151 D2 0.99706 0.00024 0.00000 -0.01253 -0.01259 0.98447 D3 -1.03830 -0.00028 0.00000 -0.01538 -0.01528 -1.05357 D4 -1.02104 -0.00011 0.00000 -0.00040 -0.00044 -1.02148 D5 3.08729 0.00037 0.00000 -0.01273 -0.01279 3.07450 D6 1.05193 -0.00015 0.00000 -0.01558 -0.01548 1.03646 D7 1.08716 -0.00013 0.00000 -0.00013 -0.00018 1.08698 D8 -1.08770 0.00036 0.00000 -0.01246 -0.01253 -1.10023 D9 -3.12306 -0.00016 0.00000 -0.01532 -0.01521 -3.13827 D10 0.12566 -0.00113 0.00000 0.00000 0.00001 0.12567 D11 -1.97290 0.00012 0.00000 0.04421 0.04412 -1.92878 D12 2.17465 -0.00002 0.00000 0.04407 0.04414 2.21880 D13 2.30513 0.00038 0.00000 0.02755 0.02752 2.33265 D14 0.20657 0.00162 0.00000 0.07176 0.07163 0.27820 D15 -1.92907 0.00149 0.00000 0.07161 0.07166 -1.85741 D16 -1.96274 -0.00015 0.00000 0.02668 0.02672 -1.93602 D17 2.22189 0.00109 0.00000 0.07089 0.07083 2.29271 D18 0.08625 0.00096 0.00000 0.07075 0.07086 0.15711 D19 -1.00251 -0.00035 0.00000 -0.00135 -0.00135 -1.00387 D20 1.08602 -0.00043 0.00000 -0.00111 -0.00111 1.08491 D21 -3.09794 -0.00039 0.00000 -0.00076 -0.00076 -3.09870 D22 3.02928 0.00044 0.00000 -0.00931 -0.00936 3.01992 D23 -1.16537 0.00035 0.00000 -0.00907 -0.00912 -1.17449 D24 0.93385 0.00039 0.00000 -0.00872 -0.00876 0.92509 D25 1.03269 -0.00000 0.00000 -0.01038 -0.01034 1.02235 D26 3.12122 -0.00008 0.00000 -0.01014 -0.01010 3.11112 D27 -1.06274 -0.00004 0.00000 -0.00979 -0.00975 -1.07248 Item Value Threshold Converged? Maximum Force 0.002274 0.000450 NO RMS Force 0.000624 0.000300 NO Maximum Displacement 0.096512 0.001800 NO RMS Displacement 0.024929 0.001200 NO Predicted change in Energy=-2.639046D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048799 -0.004180 -0.065874 2 6 0 0.025195 0.034184 1.462816 3 6 0 1.441120 -0.036055 2.085989 4 35 0 2.996605 0.055010 0.841659 5 6 0 -0.845729 -1.065595 2.085877 6 1 0 -1.091700 0.082700 -0.380294 7 1 0 0.511872 0.813605 -0.517863 8 1 0 0.346959 -0.940727 -0.465072 9 1 0 -1.884061 -0.968107 1.760738 10 1 0 -0.491398 -2.056559 1.786882 11 1 0 -0.834324 -1.020179 3.178139 12 1 0 -0.392780 0.999410 1.769169 13 1 0 1.604315 -0.980876 2.596641 14 1 0 1.620836 0.776274 2.783307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530960 0.000000 3 C 2.617515 1.548586 0.000000 4 Br 3.178302 3.035712 1.994037 0.000000 5 C 2.528186 1.535000 2.507913 4.191343 0.000000 6 H 1.092726 2.155658 3.537206 4.267104 2.731497 7 H 1.089687 2.183447 2.892312 2.932178 3.486249 8 H 1.092293 2.184201 2.919508 3.117637 2.818765 9 H 2.762943 2.176834 3.468622 5.070737 1.092407 10 H 2.800153 2.177864 2.811854 4.185491 1.094056 11 H 3.488971 2.189244 2.709047 4.614238 1.093265 12 H 2.119646 1.095545 2.129730 3.638694 2.137688 13 H 3.282637 2.193063 1.086317 2.468095 2.504150 14 H 3.393320 2.200106 1.085555 2.486556 3.156395 6 7 8 9 10 6 H 0.000000 7 H 1.767651 0.000000 8 H 1.767577 1.762857 0.000000 9 H 2.513175 3.755931 3.151576 0.000000 10 H 3.103779 3.815265 2.649381 1.767745 0.000000 11 H 3.734304 4.339982 3.830761 1.764563 1.768411 12 H 2.439065 2.466463 3.050111 2.468829 3.057611 13 H 4.154736 3.756825 3.310082 3.587152 2.490946 14 H 4.224602 3.482660 3.888807 4.046334 3.671422 11 12 13 14 11 H 0.000000 12 H 2.501779 0.000000 13 H 2.507318 2.931660 0.000000 14 H 3.067727 2.265593 1.767115 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9912665 1.4472206 1.2794874 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.2823749197 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.81D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.008917 0.002600 -0.001958 Rot= 0.999995 0.000308 -0.000276 -0.003158 Ang= 0.36 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04153075 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130935 -0.001830618 0.000087842 2 6 0.000323756 0.003740578 0.000025345 3 6 -0.000258197 -0.003167534 -0.000359658 4 35 0.000086965 0.001522615 0.000186666 5 6 -0.000127709 -0.000141351 0.000221154 6 1 0.000009904 0.000002624 -0.000034718 7 1 -0.000049555 -0.000045407 -0.000016789 8 1 0.000041117 -0.000077025 -0.000018991 9 1 0.000019176 0.000039341 -0.000013164 10 1 0.000045210 0.000052934 -0.000027128 11 1 0.000025565 0.000015994 -0.000049902 12 1 0.000067879 0.000024805 0.000001902 13 1 0.000040347 -0.000072142 -0.000005728 14 1 -0.000093523 -0.000064813 0.000003169 ------------------------------------------------------------------- Cartesian Forces: Max 0.003740578 RMS 0.000847951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001928890 RMS 0.000398322 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 3 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.63D-04 DEPred=-2.64D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 1.0163D+00 5.2073D-01 Trust test= 9.98D-01 RLast= 1.74D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00300 0.00365 0.01374 0.04006 0.04589 Eigenvalues --- 0.05144 0.05363 0.05381 0.05500 0.05602 Eigenvalues --- 0.05622 0.12800 0.13653 0.13900 0.14608 Eigenvalues --- 0.16034 0.16042 0.16082 0.16348 0.16394 Eigenvalues --- 0.17139 0.17278 0.24418 0.26878 0.29623 Eigenvalues --- 0.31480 0.34193 0.34433 0.34562 0.34668 Eigenvalues --- 0.34706 0.34919 0.35273 0.35478 0.35767 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.28364074D-06 EMin= 3.00096565D-03 Quartic linear search produced a step of 0.02859. Iteration 1 RMS(Cart)= 0.00131798 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000233 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89309 0.00004 -0.00001 0.00003 0.00002 2.89311 R2 2.06495 0.00000 0.00000 0.00001 0.00001 2.06497 R3 2.05921 -0.00005 -0.00001 -0.00014 -0.00014 2.05907 R4 2.06413 0.00009 0.00000 0.00027 0.00027 2.06441 R5 2.92640 -0.00019 -0.00003 -0.00072 -0.00075 2.92565 R6 2.90073 0.00010 -0.00002 0.00034 0.00032 2.90105 R7 2.07028 -0.00000 0.00000 0.00002 0.00003 2.07031 R8 3.76818 0.00002 -0.00002 0.00011 0.00009 3.76827 R9 2.05284 0.00007 0.00000 0.00019 0.00020 2.05304 R10 2.05140 -0.00006 0.00001 -0.00019 -0.00018 2.05122 R11 2.06435 -0.00001 0.00000 -0.00004 -0.00003 2.06432 R12 2.06747 -0.00003 0.00000 -0.00008 -0.00008 2.06739 R13 2.06597 -0.00005 0.00001 -0.00016 -0.00015 2.06582 A1 1.90863 0.00004 -0.00001 0.00031 0.00030 1.90894 A2 1.95034 0.00006 -0.00003 0.00036 0.00033 1.95067 A3 1.94862 -0.00004 0.00003 -0.00017 -0.00014 1.94848 A4 1.88814 -0.00005 0.00002 -0.00030 -0.00028 1.88786 A5 1.88474 -0.00001 -0.00001 -0.00010 -0.00012 1.88462 A6 1.88121 -0.00001 0.00001 -0.00012 -0.00011 1.88110 A7 2.03183 0.00027 -0.00019 0.00044 0.00024 2.03207 A8 1.93898 -0.00068 0.00076 0.00030 0.00106 1.94004 A9 1.85757 0.00053 -0.00055 0.00027 -0.00029 1.85728 A10 1.89962 -0.00006 -0.00011 -0.00014 -0.00025 1.89938 A11 1.85071 -0.00002 0.00007 -0.00098 -0.00091 1.84980 A12 1.87682 -0.00000 -0.00001 0.00003 0.00003 1.87685 A13 2.04885 0.00024 -0.00004 0.00123 0.00118 2.05004 A14 1.94547 0.00039 -0.00042 -0.00011 -0.00054 1.94493 A15 1.95619 -0.00052 0.00040 -0.00080 -0.00041 1.95578 A16 1.78838 0.00057 -0.00066 -0.00037 -0.00103 1.78735 A17 1.81062 -0.00068 0.00072 0.00021 0.00092 1.81154 A18 1.90076 0.00003 0.00001 -0.00015 -0.00014 1.90062 A19 1.93322 -0.00004 -0.00001 -0.00030 -0.00030 1.93292 A20 1.93293 -0.00009 0.00003 -0.00049 -0.00046 1.93247 A21 1.94964 -0.00002 0.00001 -0.00020 -0.00019 1.94945 A22 1.88318 0.00006 -0.00001 0.00041 0.00041 1.88359 A23 1.87923 0.00004 -0.00002 0.00037 0.00035 1.87959 A24 1.88314 0.00005 -0.00001 0.00026 0.00025 1.88339 D1 -3.11151 -0.00033 -0.00001 -0.00051 -0.00052 -3.11203 D2 0.98447 0.00013 -0.00036 -0.00095 -0.00131 0.98316 D3 -1.05357 0.00018 -0.00044 -0.00130 -0.00173 -1.05530 D4 -1.02148 -0.00032 -0.00001 -0.00046 -0.00047 -1.02195 D5 3.07450 0.00014 -0.00037 -0.00089 -0.00126 3.07324 D6 1.03646 0.00019 -0.00044 -0.00124 -0.00168 1.03478 D7 1.08698 -0.00033 -0.00001 -0.00048 -0.00048 1.08650 D8 -1.10023 0.00013 -0.00036 -0.00091 -0.00127 -1.10150 D9 -3.13827 0.00019 -0.00043 -0.00126 -0.00169 -3.13996 D10 0.12567 0.00193 0.00000 0.00000 -0.00000 0.12567 D11 -1.92878 0.00069 0.00126 -0.00030 0.00096 -1.92783 D12 2.21880 0.00075 0.00126 0.00056 0.00182 2.22062 D13 2.33265 0.00116 0.00079 0.00064 0.00142 2.33407 D14 0.27820 -0.00008 0.00205 0.00033 0.00238 0.28057 D15 -1.85741 -0.00002 0.00205 0.00120 0.00325 -1.85416 D16 -1.93602 0.00112 0.00076 0.00010 0.00087 -1.93516 D17 2.29271 -0.00012 0.00203 -0.00020 0.00182 2.29454 D18 0.15711 -0.00006 0.00203 0.00066 0.00269 0.15980 D19 -1.00387 -0.00016 -0.00004 -0.00094 -0.00098 -1.00484 D20 1.08491 -0.00016 -0.00003 -0.00093 -0.00096 1.08394 D21 -3.09870 -0.00017 -0.00002 -0.00107 -0.00109 -3.09979 D22 3.01992 0.00005 -0.00027 -0.00163 -0.00190 3.01802 D23 -1.17449 0.00005 -0.00026 -0.00163 -0.00189 -1.17638 D24 0.92509 0.00004 -0.00025 -0.00177 -0.00202 0.92308 D25 1.02235 0.00011 -0.00030 -0.00044 -0.00073 1.02162 D26 3.11112 0.00010 -0.00029 -0.00043 -0.00072 3.11040 D27 -1.07248 0.00010 -0.00028 -0.00057 -0.00084 -1.07333 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.003797 0.001800 NO RMS Displacement 0.001318 0.001200 NO Predicted change in Energy=-8.357742D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048812 -0.004203 -0.066454 2 6 0 0.025239 0.033763 1.462253 3 6 0 1.440706 -0.036045 2.085525 4 35 0 2.997911 0.055810 0.843330 5 6 0 -0.845748 -1.065461 2.086621 6 1 0 -1.091726 0.081795 -0.381102 7 1 0 0.510989 0.814033 -0.518523 8 1 0 0.347833 -0.940450 -0.465874 9 1 0 -1.884358 -0.966932 1.762747 10 1 0 -0.492221 -2.056452 1.786911 11 1 0 -0.832573 -1.019937 3.178779 12 1 0 -0.392010 0.999343 1.768531 13 1 0 1.604003 -0.981580 2.595045 14 1 0 1.618878 0.775222 2.784324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530970 0.000000 3 C 2.617383 1.548189 0.000000 4 Br 3.180225 3.036500 1.994085 0.000000 5 C 2.529250 1.535170 2.507503 4.192462 0.000000 6 H 1.092734 2.155893 3.537138 4.269079 2.732464 7 H 1.089611 2.183632 2.892762 2.935018 3.487120 8 H 1.092439 2.184223 2.919239 3.119209 2.820548 9 H 2.764426 2.176751 3.467966 5.072266 1.092389 10 H 2.800589 2.177651 2.812014 4.187245 1.094016 11 H 3.489632 2.189197 2.707590 4.613476 1.093185 12 H 2.119448 1.095559 2.128699 3.638381 2.137867 13 H 3.281865 2.192404 1.086422 2.467319 2.503359 14 H 3.393469 2.199391 1.085458 2.487317 3.154249 6 7 8 9 10 6 H 0.000000 7 H 1.767413 0.000000 8 H 1.767625 1.762839 0.000000 9 H 2.514793 3.756823 3.154382 0.000000 10 H 3.103512 3.815906 2.650696 1.767960 0.000000 11 H 3.735469 4.340351 3.831862 1.764711 1.768473 12 H 2.439758 2.465840 3.050038 2.468476 3.057493 13 H 4.153934 3.756755 3.308909 3.586307 2.490499 14 H 4.224706 3.483924 3.888814 4.043684 3.670143 11 12 13 14 11 H 0.000000 12 H 2.502077 0.000000 13 H 2.505817 2.931083 0.000000 14 H 3.063953 2.264009 1.767032 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9907076 1.4464014 1.2786958 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.2321207156 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.81D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.002105 -0.000075 0.000054 Rot= 1.000000 0.000039 0.000232 -0.000104 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04153155 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000145376 -0.002071683 0.000078053 2 6 0.000251083 0.003981102 0.000015594 3 6 -0.000118511 -0.003492232 -0.000228558 4 35 -0.000005628 0.001602482 0.000149339 5 6 -0.000046846 -0.000036388 0.000013898 6 1 0.000003270 -0.000005735 -0.000009237 7 1 0.000010162 -0.000000326 0.000012877 8 1 0.000007097 -0.000010204 -0.000001318 9 1 0.000006447 0.000003494 0.000000059 10 1 0.000015028 0.000012038 -0.000010856 11 1 0.000008627 0.000014943 -0.000017475 12 1 -0.000017891 0.000006633 -0.000017498 13 1 0.000031457 -0.000003619 0.000008270 14 1 0.000001080 -0.000000504 0.000006852 ------------------------------------------------------------------- Cartesian Forces: Max 0.003981102 RMS 0.000914057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002022026 RMS 0.000413189 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 3 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.02D-07 DEPred=-8.36D-07 R= 9.60D-01 Trust test= 9.60D-01 RLast= 8.48D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00299 0.00364 0.01356 0.04010 0.04589 Eigenvalues --- 0.05281 0.05376 0.05460 0.05515 0.05617 Eigenvalues --- 0.05644 0.12679 0.13523 0.13917 0.14620 Eigenvalues --- 0.15571 0.16039 0.16176 0.16229 0.16390 Eigenvalues --- 0.16968 0.17679 0.25578 0.26758 0.29754 Eigenvalues --- 0.31283 0.34199 0.34414 0.34555 0.34659 Eigenvalues --- 0.34685 0.34920 0.35281 0.35426 0.35709 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.95805958D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01041 -0.01041 Iteration 1 RMS(Cart)= 0.00016776 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89311 -0.00002 0.00000 -0.00008 -0.00008 2.89304 R2 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R3 2.05907 -0.00000 -0.00000 -0.00001 -0.00001 2.05906 R4 2.06441 0.00001 0.00000 0.00003 0.00003 2.06444 R5 2.92565 -0.00002 -0.00001 -0.00007 -0.00008 2.92557 R6 2.90105 0.00001 0.00000 0.00005 0.00005 2.90110 R7 2.07031 0.00001 0.00000 0.00002 0.00002 2.07033 R8 3.76827 -0.00002 0.00000 -0.00013 -0.00013 3.76815 R9 2.05304 0.00001 0.00000 0.00004 0.00004 2.05308 R10 2.05122 0.00000 -0.00000 0.00001 0.00000 2.05122 R11 2.06432 -0.00001 -0.00000 -0.00002 -0.00002 2.06430 R12 2.06739 -0.00000 -0.00000 -0.00001 -0.00001 2.06738 R13 2.06582 -0.00002 -0.00000 -0.00005 -0.00005 2.06577 A1 1.90894 0.00002 0.00000 0.00016 0.00016 1.90909 A2 1.95067 -0.00002 0.00000 -0.00013 -0.00012 1.95055 A3 1.94848 -0.00000 -0.00000 -0.00005 -0.00005 1.94844 A4 1.88786 0.00001 -0.00000 0.00006 0.00005 1.88791 A5 1.88462 -0.00000 -0.00000 -0.00001 -0.00001 1.88461 A6 1.88110 0.00001 -0.00000 -0.00003 -0.00003 1.88107 A7 2.03207 0.00020 0.00000 -0.00012 -0.00012 2.03195 A8 1.94004 -0.00077 0.00001 -0.00004 -0.00003 1.94001 A9 1.85728 0.00057 -0.00000 -0.00010 -0.00011 1.85718 A10 1.89938 0.00004 -0.00000 0.00002 0.00002 1.89939 A11 1.84980 0.00002 -0.00001 0.00022 0.00021 1.85001 A12 1.87685 -0.00002 0.00000 0.00005 0.00005 1.87689 A13 2.05004 -0.00004 0.00001 -0.00012 -0.00011 2.04993 A14 1.94493 0.00047 -0.00001 0.00024 0.00023 1.94517 A15 1.95578 -0.00041 -0.00000 0.00003 0.00003 1.95581 A16 1.78735 0.00070 -0.00001 -0.00018 -0.00019 1.78716 A17 1.81154 -0.00067 0.00001 0.00005 0.00006 1.81161 A18 1.90062 -0.00002 -0.00000 -0.00005 -0.00006 1.90056 A19 1.93292 0.00000 -0.00000 0.00004 0.00004 1.93296 A20 1.93247 -0.00003 -0.00000 -0.00018 -0.00018 1.93229 A21 1.94945 -0.00002 -0.00000 -0.00014 -0.00015 1.94931 A22 1.88359 0.00001 0.00000 0.00011 0.00011 1.88370 A23 1.87959 0.00001 0.00000 0.00008 0.00008 1.87967 A24 1.88339 0.00002 0.00000 0.00011 0.00011 1.88350 D1 -3.11203 -0.00033 -0.00001 -0.00009 -0.00009 -3.11212 D2 0.98316 0.00012 -0.00001 0.00002 0.00000 0.98316 D3 -1.05530 0.00021 -0.00002 0.00005 0.00003 -1.05527 D4 -1.02195 -0.00033 -0.00000 0.00001 0.00000 -1.02195 D5 3.07324 0.00012 -0.00001 0.00011 0.00010 3.07334 D6 1.03478 0.00022 -0.00002 0.00014 0.00012 1.03490 D7 1.08650 -0.00034 -0.00001 -0.00015 -0.00015 1.08635 D8 -1.10150 0.00012 -0.00001 -0.00004 -0.00005 -1.10156 D9 -3.13996 0.00021 -0.00002 -0.00001 -0.00003 -3.13999 D10 0.12567 0.00202 -0.00000 0.00000 -0.00000 0.12567 D11 -1.92783 0.00075 0.00001 0.00014 0.00015 -1.92768 D12 2.22062 0.00073 0.00002 0.00001 0.00003 2.22065 D13 2.33407 0.00117 0.00001 -0.00013 -0.00012 2.33395 D14 0.28057 -0.00010 0.00002 0.00001 0.00003 0.28061 D15 -1.85416 -0.00012 0.00003 -0.00012 -0.00009 -1.85425 D16 -1.93516 0.00117 0.00001 0.00005 0.00005 -1.93510 D17 2.29454 -0.00010 0.00002 0.00018 0.00020 2.29474 D18 0.15980 -0.00012 0.00003 0.00005 0.00008 0.15988 D19 -1.00484 -0.00018 -0.00001 -0.00009 -0.00010 -1.00494 D20 1.08394 -0.00018 -0.00001 -0.00004 -0.00005 1.08390 D21 -3.09979 -0.00018 -0.00001 -0.00012 -0.00013 -3.09992 D22 3.01802 0.00010 -0.00002 0.00009 0.00007 3.01809 D23 -1.17638 0.00011 -0.00002 0.00013 0.00011 -1.17627 D24 0.92308 0.00010 -0.00002 0.00005 0.00003 0.92311 D25 1.02162 0.00008 -0.00001 -0.00021 -0.00021 1.02140 D26 3.11040 0.00008 -0.00001 -0.00016 -0.00017 3.11024 D27 -1.07333 0.00007 -0.00001 -0.00024 -0.00025 -1.07358 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000607 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-3.292025D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.531 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0896 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0924 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5482 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5352 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0956 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9941 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0864 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0855 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0924 -DE/DX = 0.0 ! ! R12 R(5,10) 1.094 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0932 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.3739 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.7653 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.6399 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.1662 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.9807 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.779 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.4291 -DE/DX = 0.0002 ! ! A8 A(1,2,5) 111.1561 -DE/DX = -0.0008 ! ! A9 A(1,2,12) 106.4146 -DE/DX = 0.0006 ! ! A10 A(3,2,5) 108.8262 -DE/DX = 0.0 ! ! A11 A(3,2,12) 105.9857 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.5355 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.4585 -DE/DX = 0.0 ! ! A14 A(2,3,13) 111.4365 -DE/DX = 0.0005 ! ! A15 A(2,3,14) 112.0582 -DE/DX = -0.0004 ! ! A16 A(4,3,13) 102.4076 -DE/DX = 0.0007 ! ! A17 A(4,3,14) 103.7938 -DE/DX = -0.0007 ! ! A18 A(13,3,14) 108.8975 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.748 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.7224 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.6954 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.9217 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.6923 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9101 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -178.3061 -DE/DX = -0.0003 ! ! D2 D(6,1,2,5) 56.3309 -DE/DX = 0.0001 ! ! D3 D(6,1,2,12) -60.4643 -DE/DX = 0.0002 ! ! D4 D(7,1,2,3) -58.5534 -DE/DX = -0.0003 ! ! D5 D(7,1,2,5) 176.0836 -DE/DX = 0.0001 ! ! D6 D(7,1,2,12) 59.2884 -DE/DX = 0.0002 ! ! D7 D(8,1,2,3) 62.2516 -DE/DX = -0.0003 ! ! D8 D(8,1,2,5) -63.1114 -DE/DX = 0.0001 ! ! D9 D(8,1,2,12) -179.9066 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 7.2002 -DE/DX = 0.002 ! ! D11 D(1,2,3,13) -110.4563 -DE/DX = 0.0008 ! ! D12 D(1,2,3,14) 127.2322 -DE/DX = 0.0007 ! ! D13 D(5,2,3,4) 133.7322 -DE/DX = 0.0012 ! ! D14 D(5,2,3,13) 16.0757 -DE/DX = -0.0001 ! ! D15 D(5,2,3,14) -106.2358 -DE/DX = -0.0001 ! ! D16 D(12,2,3,4) -110.8763 -DE/DX = 0.0012 ! ! D17 D(12,2,3,13) 131.4673 -DE/DX = -0.0001 ! ! D18 D(12,2,3,14) 9.1557 -DE/DX = -0.0001 ! ! D19 D(1,2,5,9) -57.5731 -DE/DX = -0.0002 ! ! D20 D(1,2,5,10) 62.1054 -DE/DX = -0.0002 ! ! D21 D(1,2,5,11) -177.6046 -DE/DX = -0.0002 ! ! D22 D(3,2,5,9) 172.9198 -DE/DX = 0.0001 ! ! D23 D(3,2,5,10) -67.4016 -DE/DX = 0.0001 ! ! D24 D(3,2,5,11) 52.8883 -DE/DX = 0.0001 ! ! D25 D(12,2,5,9) 58.5344 -DE/DX = 0.0001 ! ! D26 D(12,2,5,10) 178.2129 -DE/DX = 0.0001 ! ! D27 D(12,2,5,11) -61.4971 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00758116 RMS(Int)= 0.00621092 Iteration 2 RMS(Cart)= 0.00008415 RMS(Int)= 0.00621074 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00621074 Iteration 1 RMS(Cart)= 0.00474123 RMS(Int)= 0.00388378 Iteration 2 RMS(Cart)= 0.00296515 RMS(Int)= 0.00431474 Iteration 3 RMS(Cart)= 0.00185417 RMS(Int)= 0.00494147 Iteration 4 RMS(Cart)= 0.00115935 RMS(Int)= 0.00542675 Iteration 5 RMS(Cart)= 0.00072487 RMS(Int)= 0.00575712 Iteration 6 RMS(Cart)= 0.00045320 RMS(Int)= 0.00597235 Iteration 7 RMS(Cart)= 0.00028334 RMS(Int)= 0.00610993 Iteration 8 RMS(Cart)= 0.00017714 RMS(Int)= 0.00619704 Iteration 9 RMS(Cart)= 0.00011075 RMS(Int)= 0.00625190 Iteration 10 RMS(Cart)= 0.00006924 RMS(Int)= 0.00628636 Iteration 11 RMS(Cart)= 0.00004329 RMS(Int)= 0.00630796 Iteration 12 RMS(Cart)= 0.00002706 RMS(Int)= 0.00632149 Iteration 13 RMS(Cart)= 0.00001692 RMS(Int)= 0.00632995 Iteration 14 RMS(Cart)= 0.00001058 RMS(Int)= 0.00633525 Iteration 15 RMS(Cart)= 0.00000661 RMS(Int)= 0.00633856 Iteration 16 RMS(Cart)= 0.00000413 RMS(Int)= 0.00634063 Iteration 17 RMS(Cart)= 0.00000258 RMS(Int)= 0.00634193 Iteration 18 RMS(Cart)= 0.00000162 RMS(Int)= 0.00634274 Iteration 19 RMS(Cart)= 0.00000101 RMS(Int)= 0.00634325 Iteration 20 RMS(Cart)= 0.00000063 RMS(Int)= 0.00634356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054510 -0.016682 -0.062590 2 6 0 0.032663 0.040575 1.464799 3 6 0 1.447420 -0.046998 2.087356 4 35 0 3.006059 0.108682 0.853302 5 6 0 -0.848266 -1.057488 2.077227 6 1 0 -1.099219 0.074117 -0.369865 7 1 0 0.508501 0.790764 -0.529845 8 1 0 0.330913 -0.961435 -0.452943 9 1 0 -1.885234 -0.948324 1.751525 10 1 0 -0.501230 -2.048377 1.769703 11 1 0 -0.837559 -1.021521 3.169747 12 1 0 -0.376976 1.006346 1.780663 13 1 0 1.615167 -0.993455 2.593754 14 1 0 1.620380 0.762702 2.789280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530946 0.000000 3 C 2.622781 1.548155 0.000000 4 Br 3.197133 3.036387 1.994112 0.000000 5 C 2.508414 1.535203 2.508260 4.208773 0.000000 6 H 1.092739 2.155986 3.540901 4.283765 2.707724 7 H 1.089623 2.183531 2.903990 2.935324 3.471841 8 H 1.092467 2.184195 2.921626 3.163515 2.793107 9 H 2.740533 2.176801 3.468682 5.084173 1.092383 10 H 2.772118 2.177551 2.811345 4.218266 1.094013 11 H 3.474316 2.189106 2.709685 4.627815 1.093164 12 H 2.132640 1.095577 2.128852 3.620873 2.137634 13 H 3.286042 2.201834 1.086444 2.485651 2.517817 14 H 3.397921 2.190106 1.085462 2.468979 3.148703 6 7 8 9 10 6 H 0.000000 7 H 1.767467 0.000000 8 H 1.767640 1.762854 0.000000 9 H 2.482640 3.736180 3.125885 0.000000 10 H 3.072511 3.790541 2.610375 1.768025 0.000000 11 H 3.714532 4.333963 3.806943 1.764748 1.768522 12 H 2.452643 2.483746 3.059782 2.469095 3.057269 13 H 4.158202 3.763644 3.306462 3.600582 2.504207 14 H 4.224994 3.500522 3.891964 4.036568 3.666461 11 12 13 14 11 H 0.000000 12 H 2.500787 0.000000 13 H 2.519606 2.937508 0.000000 14 H 3.060992 2.250800 1.767016 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0752623 1.4366947 1.2704311 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.8971469852 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.76D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.011949 0.016425 0.001302 Rot= 0.999978 -0.001370 0.001421 -0.006364 Ang= -0.76 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) = -2732.04166936 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001307460 0.000566044 -0.000175258 2 6 -0.000825404 -0.000130638 -0.000435374 3 6 -0.000296383 0.000847160 -0.000162870 4 35 -0.000354003 0.000118589 -0.000175143 5 6 0.000054844 0.000030768 0.002357267 6 1 0.000127459 0.000008964 0.000061621 7 1 0.000005200 -0.000010816 -0.000384268 8 1 0.000119190 -0.000049773 0.000286648 9 1 0.000095979 0.000075991 0.000049900 10 1 0.000043920 0.000124528 -0.000003412 11 1 -0.000203432 -0.000264327 0.000199279 12 1 0.000098069 0.000111262 -0.001435135 13 1 0.000342891 -0.000592546 -0.001424774 14 1 -0.000515790 -0.000835207 0.001241519 ------------------------------------------------------------------- Cartesian Forces: Max 0.002357267 RMS 0.000637128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002430666 RMS 0.000635216 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 4 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00299 0.00364 0.01356 0.04069 0.04533 Eigenvalues --- 0.05309 0.05377 0.05480 0.05522 0.05617 Eigenvalues --- 0.05649 0.12672 0.13546 0.13946 0.14619 Eigenvalues --- 0.15587 0.16040 0.16168 0.16230 0.16389 Eigenvalues --- 0.16957 0.17685 0.25602 0.26740 0.29754 Eigenvalues --- 0.31316 0.34199 0.34414 0.34555 0.34659 Eigenvalues --- 0.34686 0.34921 0.35281 0.35426 0.35712 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.26187520D-04 EMin= 2.99219708D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02553133 RMS(Int)= 0.00049916 Iteration 2 RMS(Cart)= 0.00051806 RMS(Int)= 0.00008102 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00008102 Iteration 1 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89307 0.00010 0.00000 -0.00107 -0.00107 2.89200 R2 2.06498 -0.00014 0.00000 0.00007 0.00007 2.06504 R3 2.05909 0.00016 0.00000 -0.00053 -0.00053 2.05856 R4 2.06446 -0.00002 0.00000 0.00091 0.00091 2.06537 R5 2.92559 -0.00094 0.00000 -0.00323 -0.00323 2.92236 R6 2.90111 0.00107 0.00000 0.00048 0.00048 2.90159 R7 2.07034 -0.00035 0.00000 0.00030 0.00030 2.07064 R8 3.76832 -0.00016 0.00000 -0.00186 -0.00186 3.76647 R9 2.05308 -0.00010 0.00000 0.00080 0.00080 2.05388 R10 2.05123 0.00010 0.00000 -0.00001 -0.00001 2.05122 R11 2.06430 -0.00010 0.00000 -0.00026 -0.00026 2.06405 R12 2.06739 -0.00010 0.00000 -0.00017 -0.00017 2.06721 R13 2.06578 0.00019 0.00000 -0.00041 -0.00041 2.06537 A1 1.90909 -0.00004 0.00000 0.00186 0.00186 1.91095 A2 1.95055 0.00061 0.00000 -0.00174 -0.00174 1.94881 A3 1.94845 -0.00055 0.00000 0.00023 0.00023 1.94868 A4 1.88792 -0.00018 0.00000 0.00069 0.00069 1.88861 A5 1.88460 0.00021 0.00000 -0.00077 -0.00077 1.88382 A6 1.88107 -0.00005 0.00000 -0.00027 -0.00027 1.88080 A7 2.03881 -0.00145 0.00000 -0.00776 -0.00789 2.03092 A8 1.91620 0.00243 0.00000 0.02694 0.02701 1.94320 A9 1.87477 -0.00047 0.00000 -0.01974 -0.01980 1.85498 A10 1.90022 -0.00116 0.00000 -0.00395 -0.00396 1.89626 A11 1.85002 0.00110 0.00000 0.00331 0.00318 1.85320 A12 1.87648 -0.00045 0.00000 0.00042 0.00055 1.87703 A13 2.04992 -0.00095 0.00000 -0.00139 -0.00167 2.04825 A14 1.95822 -0.00031 0.00000 -0.01237 -0.01249 1.94573 A15 1.94277 0.00050 0.00000 0.01336 0.01326 1.95604 A16 1.80882 0.00015 0.00000 -0.02518 -0.02547 1.78335 A17 1.78995 0.00067 0.00000 0.02641 0.02619 1.81614 A18 1.90056 0.00003 0.00000 0.00007 0.00014 1.90070 A19 1.93295 -0.00015 0.00000 -0.00040 -0.00040 1.93255 A20 1.93229 -0.00020 0.00000 -0.00166 -0.00166 1.93063 A21 1.94930 0.00054 0.00000 -0.00115 -0.00115 1.94815 A22 1.88370 0.00011 0.00000 0.00154 0.00154 1.88524 A23 1.87968 -0.00017 0.00000 0.00081 0.00081 1.88048 A24 1.88349 -0.00014 0.00000 0.00105 0.00104 1.88454 D1 -3.12254 -0.00034 0.00000 -0.00001 -0.00007 -3.12261 D2 0.98686 0.00028 0.00000 -0.01172 -0.01178 0.97508 D3 -1.04855 -0.00021 0.00000 -0.01548 -0.01536 -1.06392 D4 -1.03236 -0.00021 0.00000 0.00098 0.00093 -1.03144 D5 3.07704 0.00042 0.00000 -0.01073 -0.01079 3.06625 D6 1.04163 -0.00007 0.00000 -0.01449 -0.01437 1.02725 D7 1.07593 -0.00023 0.00000 -0.00041 -0.00047 1.07547 D8 -1.09785 0.00040 0.00000 -0.01212 -0.01218 -1.11004 D9 -3.13326 -0.00010 0.00000 -0.01588 -0.01576 3.13416 D10 0.18849 -0.00039 0.00000 0.00000 0.00001 0.18850 D11 -1.90468 0.00039 0.00000 0.04576 0.04567 -1.85902 D12 2.24365 0.00022 0.00000 0.04483 0.04490 2.28856 D13 2.37035 0.00080 0.00000 0.02728 0.02726 2.39760 D14 0.27717 0.00159 0.00000 0.07304 0.07292 0.35009 D15 -1.85767 0.00141 0.00000 0.07211 0.07215 -1.78552 D16 -1.89878 0.00029 0.00000 0.02757 0.02762 -1.87116 D17 2.29123 0.00108 0.00000 0.07333 0.07328 2.36451 D18 0.15638 0.00090 0.00000 0.07240 0.07251 0.22889 D19 -1.01034 -0.00045 0.00000 -0.00250 -0.00250 -1.01284 D20 1.07849 -0.00053 0.00000 -0.00191 -0.00191 1.07658 D21 -3.10533 -0.00049 0.00000 -0.00249 -0.00249 -3.10781 D22 3.02089 0.00051 0.00000 -0.00928 -0.00932 3.01157 D23 -1.17346 0.00042 0.00000 -0.00869 -0.00873 -1.18219 D24 0.92591 0.00046 0.00000 -0.00926 -0.00931 0.91660 D25 1.02400 0.00003 0.00000 -0.01139 -0.01134 1.01266 D26 3.11283 -0.00005 0.00000 -0.01079 -0.01075 3.10208 D27 -1.07099 -0.00001 0.00000 -0.01137 -0.01132 -1.08231 Item Value Threshold Converged? Maximum Force 0.002282 0.000450 NO RMS Force 0.000635 0.000300 NO Maximum Displacement 0.101027 0.001800 NO RMS Displacement 0.025549 0.001200 NO Predicted change in Energy=-2.713202D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044995 -0.016190 -0.069327 2 6 0 0.027135 0.033476 1.458544 3 6 0 1.440055 -0.045065 2.082231 4 35 0 2.996382 0.132328 0.849776 5 6 0 -0.851535 -1.053055 2.094949 6 1 0 -1.087003 0.066422 -0.387999 7 1 0 0.515980 0.798868 -0.525018 8 1 0 0.353451 -0.955317 -0.461518 9 1 0 -1.890837 -0.945224 1.776782 10 1 0 -0.508455 -2.048550 1.798381 11 1 0 -0.830127 -1.000180 3.186405 12 1 0 -0.383478 1.005436 1.754049 13 1 0 1.619626 -1.014196 2.540293 14 1 0 1.601911 0.730151 2.824565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530378 0.000000 3 C 2.614462 1.546447 0.000000 4 Br 3.180689 3.032622 1.993130 0.000000 5 C 2.531736 1.535455 2.503516 4.214505 0.000000 6 H 1.092774 2.156875 3.535603 4.267371 2.733808 7 H 1.089342 2.181584 2.892038 2.913199 3.487685 8 H 1.092947 2.184223 2.912031 3.144447 2.827909 9 H 2.770984 2.176636 3.463874 5.089731 1.092248 10 H 2.798860 2.176506 2.809130 4.235559 1.093923 11 H 3.490625 2.188344 2.699105 4.624346 1.092946 12 H 2.117307 1.095734 2.129913 3.606034 2.138382 13 H 3.252245 2.191764 1.086867 2.463295 2.511271 14 H 3.412321 2.198020 1.085457 2.490327 3.119545 6 7 8 9 10 6 H 0.000000 7 H 1.767711 0.000000 8 H 1.767558 1.762843 0.000000 9 H 2.521082 3.759375 3.169687 0.000000 10 H 3.096463 3.815159 2.654276 1.768834 0.000000 11 H 3.738983 4.338576 3.835390 1.764983 1.768944 12 H 2.442348 2.458829 3.048992 2.465303 3.056863 13 H 4.131401 3.728454 3.258456 3.593196 2.479728 14 H 4.241622 3.521885 3.898435 4.012981 3.637015 11 12 13 14 11 H 0.000000 12 H 2.504723 0.000000 13 H 2.533564 2.951190 0.000000 14 H 3.006623 2.272346 1.767448 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0782823 1.4410675 1.2714492 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.1880195975 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.83D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.012626 0.002012 -0.001249 Rot= 0.999995 0.000331 -0.000373 -0.003146 Ang= 0.37 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04192697 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057064 -0.002978262 -0.000159906 2 6 -0.000047987 0.005135979 0.000065424 3 6 0.000055128 -0.004645079 -0.000360081 4 35 0.000268695 0.002238675 0.000185338 5 6 0.000322099 0.000263798 -0.000181667 6 1 0.000006096 0.000014764 0.000108122 7 1 -0.000035297 0.000034583 -0.000089795 8 1 -0.000064748 0.000113107 -0.000004091 9 1 -0.000027977 -0.000045258 -0.000000530 10 1 -0.000137395 -0.000095190 0.000086061 11 1 -0.000079803 -0.000114894 0.000153406 12 1 0.000090636 -0.000037916 0.000142496 13 1 -0.000311158 0.000091625 0.000003905 14 1 0.000018774 0.000024069 0.000051318 ------------------------------------------------------------------- Cartesian Forces: Max 0.005135979 RMS 0.001220629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002747287 RMS 0.000572459 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 4 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.58D-04 DEPred=-2.71D-04 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 1.0163D+00 5.3164D-01 Trust test= 9.49D-01 RLast= 1.77D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00300 0.00365 0.01404 0.04031 0.04594 Eigenvalues --- 0.05281 0.05382 0.05470 0.05526 0.05608 Eigenvalues --- 0.05654 0.12690 0.13569 0.13881 0.14658 Eigenvalues --- 0.15755 0.16026 0.16187 0.16217 0.16395 Eigenvalues --- 0.16968 0.17395 0.25698 0.26778 0.29690 Eigenvalues --- 0.31486 0.34196 0.34418 0.34555 0.34661 Eigenvalues --- 0.34697 0.34921 0.35264 0.35428 0.35663 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.88678598D-06 EMin= 2.99572366D-03 Quartic linear search produced a step of -0.02199. Iteration 1 RMS(Cart)= 0.00136622 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89200 0.00024 0.00002 0.00087 0.00089 2.89289 R2 2.06504 -0.00004 -0.00000 -0.00014 -0.00014 2.06491 R3 2.05856 0.00004 0.00001 0.00015 0.00016 2.05872 R4 2.06537 -0.00012 -0.00002 -0.00034 -0.00036 2.06501 R5 2.92236 0.00010 0.00007 0.00021 0.00028 2.92264 R6 2.90159 -0.00003 -0.00001 -0.00031 -0.00032 2.90127 R7 2.07064 -0.00003 -0.00001 -0.00009 -0.00009 2.07054 R8 3.76647 0.00030 0.00004 0.00172 0.00176 3.76823 R9 2.05388 -0.00013 -0.00002 -0.00039 -0.00040 2.05348 R10 2.05122 0.00005 0.00000 0.00021 0.00021 2.05143 R11 2.06405 0.00002 0.00001 0.00007 0.00008 2.06413 R12 2.06721 0.00002 0.00000 0.00008 0.00009 2.06730 R13 2.06537 0.00015 0.00001 0.00043 0.00043 2.06580 A1 1.91095 -0.00020 -0.00004 -0.00158 -0.00162 1.90933 A2 1.94881 0.00013 0.00004 0.00065 0.00069 1.94950 A3 1.94868 0.00009 -0.00001 0.00069 0.00069 1.94937 A4 1.88861 0.00000 -0.00002 -0.00011 -0.00013 1.88848 A5 1.88382 0.00003 0.00002 0.00002 0.00003 1.88386 A6 1.88080 -0.00006 0.00001 0.00032 0.00032 1.88112 A7 2.03092 0.00045 0.00017 0.00033 0.00050 2.03142 A8 1.94320 -0.00108 -0.00059 0.00065 0.00006 1.94326 A9 1.85498 0.00080 0.00044 0.00042 0.00086 1.85583 A10 1.89626 -0.00001 0.00009 -0.00009 -0.00000 1.89625 A11 1.85320 -0.00009 -0.00007 -0.00110 -0.00116 1.85204 A12 1.87703 -0.00002 -0.00001 -0.00035 -0.00036 1.87667 A13 2.04825 0.00029 0.00004 0.00108 0.00112 2.04937 A14 1.94573 0.00018 0.00027 -0.00250 -0.00222 1.94351 A15 1.95604 -0.00055 -0.00029 0.00035 0.00006 1.95610 A16 1.78335 0.00110 0.00056 0.00132 0.00188 1.78523 A17 1.81614 -0.00105 -0.00058 0.00025 -0.00032 1.81581 A18 1.90070 0.00010 -0.00000 -0.00035 -0.00035 1.90035 A19 1.93255 -0.00002 0.00001 -0.00018 -0.00018 1.93238 A20 1.93063 0.00023 0.00004 0.00153 0.00157 1.93220 A21 1.94815 0.00016 0.00003 0.00115 0.00117 1.94932 A22 1.88524 -0.00013 -0.00003 -0.00101 -0.00105 1.88420 A23 1.88048 -0.00009 -0.00002 -0.00073 -0.00075 1.87974 A24 1.88454 -0.00018 -0.00002 -0.00089 -0.00091 1.88362 D1 -3.12261 -0.00044 0.00000 -0.00068 -0.00068 -3.12329 D2 0.97508 0.00016 0.00026 -0.00140 -0.00114 0.97393 D3 -1.06392 0.00028 0.00034 -0.00157 -0.00124 -1.06516 D4 -1.03144 -0.00049 -0.00002 -0.00145 -0.00147 -1.03291 D5 3.06625 0.00011 0.00024 -0.00217 -0.00193 3.06432 D6 1.02725 0.00023 0.00032 -0.00234 -0.00203 1.02522 D7 1.07547 -0.00041 0.00001 -0.00010 -0.00009 1.07537 D8 -1.11004 0.00019 0.00027 -0.00082 -0.00055 -1.11059 D9 3.13416 0.00031 0.00035 -0.00100 -0.00065 3.13351 D10 0.18850 0.00275 -0.00000 0.00000 -0.00000 0.18850 D11 -1.85902 0.00094 -0.00100 -0.00055 -0.00156 -1.86057 D12 2.28856 0.00107 -0.00099 0.00147 0.00048 2.28903 D13 2.39760 0.00161 -0.00060 0.00107 0.00047 2.39807 D14 0.35009 -0.00020 -0.00160 0.00051 -0.00109 0.34900 D15 -1.78552 -0.00006 -0.00159 0.00254 0.00095 -1.78458 D16 -1.87116 0.00154 -0.00061 0.00006 -0.00055 -1.87171 D17 2.36451 -0.00027 -0.00161 -0.00049 -0.00210 2.36241 D18 0.22889 -0.00013 -0.00159 0.00153 -0.00007 0.22883 D19 -1.01284 -0.00020 0.00006 -0.00000 0.00005 -1.01279 D20 1.07658 -0.00022 0.00004 -0.00039 -0.00035 1.07622 D21 -3.10781 -0.00019 0.00005 0.00028 0.00034 -3.10748 D22 3.01157 0.00004 0.00021 -0.00085 -0.00065 3.01092 D23 -1.18219 0.00002 0.00019 -0.00125 -0.00105 -1.18325 D24 0.91660 0.00006 0.00020 -0.00057 -0.00036 0.91624 D25 1.01266 0.00017 0.00025 0.00065 0.00090 1.01356 D26 3.10208 0.00014 0.00024 0.00026 0.00049 3.10258 D27 -1.08231 0.00018 0.00025 0.00094 0.00118 -1.08112 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.005300 0.001800 NO RMS Displacement 0.001366 0.001200 NO Predicted change in Energy=-2.561440D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045045 -0.016362 -0.070178 2 6 0 0.027605 0.033324 1.458140 3 6 0 1.440578 -0.044827 2.082127 4 35 0 2.999186 0.132803 0.851083 5 6 0 -0.850969 -1.052869 2.094852 6 1 0 -1.087681 0.065396 -0.386762 7 1 0 0.514205 0.799510 -0.526738 8 1 0 0.353376 -0.954953 -0.463148 9 1 0 -1.890342 -0.944716 1.776888 10 1 0 -0.509655 -2.049191 1.798855 11 1 0 -0.830223 -1.000707 3.186585 12 1 0 -0.382450 1.005160 1.754646 13 1 0 1.617512 -1.013880 2.540872 14 1 0 1.602012 0.730218 2.824894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530851 0.000000 3 C 2.615397 1.546596 0.000000 4 Br 3.184073 3.034586 1.994062 0.000000 5 C 2.532038 1.535288 2.503497 4.216216 0.000000 6 H 1.092702 2.156050 3.535484 4.270747 2.732207 7 H 1.089428 2.182558 2.894347 2.918565 3.488229 8 H 1.092757 2.184987 2.913548 3.148131 2.829028 9 H 2.771031 2.176393 3.463813 5.091724 1.092289 10 H 2.800275 2.177522 2.810894 4.239261 1.093968 11 H 3.491697 2.189204 2.700014 4.626424 1.093176 12 H 2.118332 1.095685 2.129119 3.607339 2.137927 13 H 3.252188 2.190148 1.086654 2.465623 2.508755 14 H 3.413447 2.198279 1.085568 2.490970 3.119210 6 7 8 9 10 6 H 0.000000 7 H 1.767641 0.000000 8 H 1.767368 1.762966 0.000000 9 H 2.519121 3.759104 3.170510 0.000000 10 H 3.095563 3.817298 2.656847 1.768231 0.000000 11 H 3.737869 4.340165 3.837128 1.764719 1.768580 12 H 2.442567 2.459877 3.049933 2.465005 3.057318 13 H 4.129642 3.730402 3.259701 3.590751 2.479374 14 H 4.241599 3.524423 3.900015 4.012512 3.638269 11 12 13 14 11 H 0.000000 12 H 2.504886 0.000000 13 H 2.531507 2.948647 0.000000 14 H 3.007106 2.271368 1.767141 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0752246 1.4392629 1.2699084 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.0407703016 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.84D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.003794 0.000122 -0.000321 Rot= 1.000000 0.000036 0.000224 -0.000032 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04192940 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000177932 -0.002780566 0.000136803 2 6 0.000242959 0.005222001 -0.000042522 3 6 0.000005064 -0.004599089 -0.000370447 4 35 -0.000097374 0.002135012 0.000355202 5 6 0.000083044 0.000066520 -0.000038209 6 1 -0.000020081 0.000014160 -0.000014898 7 1 -0.000011171 -0.000004978 -0.000003172 8 1 0.000003634 0.000017782 0.000023483 9 1 -0.000026628 -0.000003460 -0.000006711 10 1 -0.000018231 -0.000020285 0.000013869 11 1 -0.000006317 -0.000011126 0.000013535 12 1 -0.000005476 -0.000008230 -0.000005892 13 1 0.000012685 -0.000034165 -0.000018720 14 1 0.000015827 0.000006423 -0.000042322 ------------------------------------------------------------------- Cartesian Forces: Max 0.005222001 RMS 0.001206288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002703207 RMS 0.000552481 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 4 out of 101 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= -2.43D-06 DEPred=-2.56D-06 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 7.43D-03 DXNew= 1.0163D+00 2.2296D-02 Trust test= 9.49D-01 RLast= 7.43D-03 DXMaxT set to 6.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00299 0.00365 0.01404 0.03970 0.04600 Eigenvalues --- 0.05279 0.05366 0.05442 0.05575 0.05613 Eigenvalues --- 0.05869 0.12556 0.13283 0.13874 0.14898 Eigenvalues --- 0.15658 0.16034 0.16122 0.16201 0.16515 Eigenvalues --- 0.17079 0.17374 0.26285 0.26788 0.30125 Eigenvalues --- 0.31488 0.34198 0.34332 0.34558 0.34601 Eigenvalues --- 0.34683 0.34946 0.35262 0.35529 0.35787 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.99355593D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01038 -0.01038 Iteration 1 RMS(Cart)= 0.00019624 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89289 -0.00004 0.00001 -0.00014 -0.00013 2.89276 R2 2.06491 0.00003 -0.00000 0.00007 0.00007 2.06498 R3 2.05872 -0.00001 0.00000 -0.00002 -0.00002 2.05870 R4 2.06501 -0.00002 -0.00000 -0.00007 -0.00007 2.06494 R5 2.92264 0.00004 0.00000 0.00015 0.00016 2.92280 R6 2.90127 -0.00005 -0.00000 -0.00017 -0.00018 2.90110 R7 2.07054 -0.00001 -0.00000 -0.00002 -0.00002 2.07053 R8 3.76823 -0.00010 0.00002 -0.00063 -0.00062 3.76761 R9 2.05348 0.00002 -0.00000 0.00006 0.00005 2.05353 R10 2.05143 -0.00002 0.00000 -0.00006 -0.00006 2.05137 R11 2.06413 0.00003 0.00000 0.00008 0.00008 2.06420 R12 2.06730 0.00001 0.00000 0.00003 0.00003 2.06733 R13 2.06580 0.00001 0.00000 0.00005 0.00005 2.06585 A1 1.90933 0.00001 -0.00002 0.00004 0.00003 1.90935 A2 1.94950 0.00001 0.00001 0.00006 0.00007 1.94957 A3 1.94937 -0.00003 0.00001 -0.00009 -0.00009 1.94928 A4 1.88848 -0.00001 -0.00000 -0.00011 -0.00011 1.88837 A5 1.88386 0.00001 0.00000 0.00009 0.00009 1.88395 A6 1.88112 0.00000 0.00000 0.00000 0.00001 1.88113 A7 2.03142 0.00031 0.00001 0.00016 0.00016 2.03159 A8 1.94326 -0.00102 0.00000 0.00010 0.00011 1.94337 A9 1.85583 0.00075 0.00001 -0.00008 -0.00007 1.85576 A10 1.89625 0.00003 -0.00000 -0.00002 -0.00002 1.89624 A11 1.85204 0.00000 -0.00001 -0.00004 -0.00005 1.85198 A12 1.87667 -0.00003 -0.00000 -0.00016 -0.00016 1.87650 A13 2.04937 -0.00004 0.00001 -0.00019 -0.00018 2.04920 A14 1.94351 0.00057 -0.00002 0.00002 -0.00000 1.94351 A15 1.95610 -0.00054 0.00000 0.00013 0.00013 1.95623 A16 1.78523 0.00096 0.00002 -0.00007 -0.00005 1.78518 A17 1.81581 -0.00092 -0.00000 -0.00023 -0.00024 1.81558 A18 1.90035 0.00002 -0.00000 0.00036 0.00035 1.90070 A19 1.93238 -0.00000 -0.00000 -0.00003 -0.00003 1.93235 A20 1.93220 0.00004 0.00002 0.00030 0.00031 1.93251 A21 1.94932 0.00001 0.00001 0.00006 0.00007 1.94940 A22 1.88420 -0.00002 -0.00001 -0.00012 -0.00014 1.88406 A23 1.87974 -0.00001 -0.00001 -0.00009 -0.00010 1.87964 A24 1.88362 -0.00002 -0.00001 -0.00014 -0.00015 1.88348 D1 -3.12329 -0.00044 -0.00001 -0.00006 -0.00007 -3.12335 D2 0.97393 0.00016 -0.00001 -0.00026 -0.00027 0.97366 D3 -1.06516 0.00029 -0.00001 -0.00008 -0.00009 -1.06525 D4 -1.03291 -0.00044 -0.00002 -0.00013 -0.00014 -1.03305 D5 3.06432 0.00016 -0.00002 -0.00033 -0.00035 3.06397 D6 1.02522 0.00029 -0.00002 -0.00014 -0.00017 1.02506 D7 1.07537 -0.00045 -0.00000 -0.00015 -0.00015 1.07523 D8 -1.11059 0.00015 -0.00001 -0.00035 -0.00035 -1.11094 D9 3.13351 0.00028 -0.00001 -0.00016 -0.00017 3.13334 D10 0.18850 0.00270 -0.00000 0.00000 0.00000 0.18850 D11 -1.86057 0.00101 -0.00002 0.00021 0.00020 -1.86038 D12 2.28903 0.00096 0.00000 -0.00035 -0.00035 2.28868 D13 2.39807 0.00158 0.00000 0.00026 0.00026 2.39833 D14 0.34900 -0.00011 -0.00001 0.00047 0.00046 0.34946 D15 -1.78458 -0.00017 0.00001 -0.00010 -0.00009 -1.78467 D16 -1.87171 0.00156 -0.00001 0.00004 0.00004 -1.87167 D17 2.36241 -0.00013 -0.00002 0.00025 0.00023 2.36264 D18 0.22883 -0.00018 -0.00000 -0.00031 -0.00032 0.22851 D19 -1.01279 -0.00023 0.00000 0.00003 0.00003 -1.01276 D20 1.07622 -0.00023 -0.00000 0.00005 0.00005 1.07627 D21 -3.10748 -0.00022 0.00000 0.00012 0.00013 -3.10735 D22 3.01092 0.00011 -0.00001 -0.00024 -0.00025 3.01067 D23 -1.18325 0.00012 -0.00001 -0.00022 -0.00023 -1.18348 D24 0.91624 0.00012 -0.00000 -0.00015 -0.00016 0.91608 D25 1.01356 0.00011 0.00001 -0.00010 -0.00009 1.01347 D26 3.10258 0.00011 0.00001 -0.00008 -0.00008 3.10250 D27 -1.08112 0.00011 0.00001 -0.00001 -0.00000 -1.08113 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000609 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-9.183626D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5309 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0928 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5466 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5353 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0957 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9941 -DE/DX = -0.0001 ! ! R9 R(3,13) 1.0867 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0856 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0923 -DE/DX = 0.0 ! ! R12 R(5,10) 1.094 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0932 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.3963 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.6984 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.6905 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.2021 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.9371 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.7805 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.3919 -DE/DX = 0.0003 ! ! A8 A(1,2,5) 111.3406 -DE/DX = -0.001 ! ! A9 A(1,2,12) 106.3313 -DE/DX = 0.0008 ! ! A10 A(3,2,5) 108.6472 -DE/DX = 0.0 ! ! A11 A(3,2,12) 106.114 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.5251 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.4204 -DE/DX = 0.0 ! ! A14 A(2,3,13) 111.3549 -DE/DX = 0.0006 ! ! A15 A(2,3,14) 112.0761 -DE/DX = -0.0005 ! ! A16 A(4,3,13) 102.2863 -DE/DX = 0.001 ! ! A17 A(4,3,14) 104.0385 -DE/DX = -0.0009 ! ! A18 A(13,3,14) 108.8821 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.7172 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.7067 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.688 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.9565 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.7009 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9237 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -178.9512 -DE/DX = -0.0004 ! ! D2 D(6,1,2,5) 55.8023 -DE/DX = 0.0002 ! ! D3 D(6,1,2,12) -61.029 -DE/DX = 0.0003 ! ! D4 D(7,1,2,3) -59.1811 -DE/DX = -0.0004 ! ! D5 D(7,1,2,5) 175.5723 -DE/DX = 0.0002 ! ! D6 D(7,1,2,12) 58.7411 -DE/DX = 0.0003 ! ! D7 D(8,1,2,3) 61.6144 -DE/DX = -0.0004 ! ! D8 D(8,1,2,5) -63.6321 -DE/DX = 0.0002 ! ! D9 D(8,1,2,12) 179.5366 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) 10.8001 -DE/DX = 0.0027 ! ! D11 D(1,2,3,13) -106.603 -DE/DX = 0.001 ! ! D12 D(1,2,3,14) 131.1519 -DE/DX = 0.001 ! ! D13 D(5,2,3,4) 137.3995 -DE/DX = 0.0016 ! ! D14 D(5,2,3,13) 19.9964 -DE/DX = -0.0001 ! ! D15 D(5,2,3,14) -102.2487 -DE/DX = -0.0002 ! ! D16 D(12,2,3,4) -107.2411 -DE/DX = 0.0016 ! ! D17 D(12,2,3,13) 135.3558 -DE/DX = -0.0001 ! ! D18 D(12,2,3,14) 13.1107 -DE/DX = -0.0002 ! ! D19 D(1,2,5,9) -58.0287 -DE/DX = -0.0002 ! ! D20 D(1,2,5,10) 61.6631 -DE/DX = -0.0002 ! ! D21 D(1,2,5,11) -178.0452 -DE/DX = -0.0002 ! ! D22 D(3,2,5,9) 172.5132 -DE/DX = 0.0001 ! ! D23 D(3,2,5,10) -67.795 -DE/DX = 0.0001 ! ! D24 D(3,2,5,11) 52.4966 -DE/DX = 0.0001 ! ! D25 D(12,2,5,9) 58.0727 -DE/DX = 0.0001 ! ! D26 D(12,2,5,10) 177.7646 -DE/DX = 0.0001 ! ! D27 D(12,2,5,11) -61.9438 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00759597 RMS(Int)= 0.00621103 Iteration 2 RMS(Cart)= 0.00008431 RMS(Int)= 0.00621086 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00621086 Iteration 1 RMS(Cart)= 0.00475094 RMS(Int)= 0.00388388 Iteration 2 RMS(Cart)= 0.00297146 RMS(Int)= 0.00431485 Iteration 3 RMS(Cart)= 0.00185822 RMS(Int)= 0.00494161 Iteration 4 RMS(Cart)= 0.00116195 RMS(Int)= 0.00542692 Iteration 5 RMS(Cart)= 0.00072652 RMS(Int)= 0.00575733 Iteration 6 RMS(Cart)= 0.00045425 RMS(Int)= 0.00597259 Iteration 7 RMS(Cart)= 0.00028401 RMS(Int)= 0.00611020 Iteration 8 RMS(Cart)= 0.00017757 RMS(Int)= 0.00619732 Iteration 9 RMS(Cart)= 0.00011102 RMS(Int)= 0.00625220 Iteration 10 RMS(Cart)= 0.00006941 RMS(Int)= 0.00628667 Iteration 11 RMS(Cart)= 0.00004339 RMS(Int)= 0.00630827 Iteration 12 RMS(Cart)= 0.00002713 RMS(Int)= 0.00632181 Iteration 13 RMS(Cart)= 0.00001696 RMS(Int)= 0.00633028 Iteration 14 RMS(Cart)= 0.00001060 RMS(Int)= 0.00633557 Iteration 15 RMS(Cart)= 0.00000663 RMS(Int)= 0.00633889 Iteration 16 RMS(Cart)= 0.00000415 RMS(Int)= 0.00634096 Iteration 17 RMS(Cart)= 0.00000259 RMS(Int)= 0.00634226 Iteration 18 RMS(Cart)= 0.00000162 RMS(Int)= 0.00634307 Iteration 19 RMS(Cart)= 0.00000101 RMS(Int)= 0.00634357 Iteration 20 RMS(Cart)= 0.00000063 RMS(Int)= 0.00634389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051242 -0.028745 -0.066627 2 6 0 0.035399 0.039978 1.460172 3 6 0 1.447704 -0.055773 2.083444 4 35 0 3.007066 0.185450 0.864608 5 6 0 -0.852911 -1.044877 2.085343 6 1 0 -1.095957 0.057834 -0.375110 7 1 0 0.510708 0.776398 -0.538665 8 1 0 0.335822 -0.975655 -0.450815 9 1 0 -1.890693 -0.926008 1.765853 10 1 0 -0.518726 -2.041341 1.781721 11 1 0 -0.834525 -1.002321 3.177567 12 1 0 -0.366903 1.011983 1.766569 13 1 0 1.628725 -1.025618 2.538977 14 1 0 1.603643 0.717602 2.829079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530798 0.000000 3 C 2.621140 1.546688 0.000000 4 Br 3.204111 3.034248 1.993830 0.000000 5 C 2.511209 1.535202 2.504229 4.231232 0.000000 6 H 1.092743 2.156048 3.539436 4.288121 2.707189 7 H 1.089432 2.182563 2.906187 2.924072 3.473027 8 H 1.092730 2.184865 2.916322 3.195943 2.801781 9 H 2.747116 2.176327 3.464545 5.102512 1.092335 10 H 2.772268 2.177690 2.810759 4.269766 1.093987 11 H 3.476518 2.189201 2.702153 4.638793 1.093207 12 H 2.131517 1.095682 2.129157 3.588921 2.137404 13 H 3.256565 2.199546 1.086682 2.483953 2.522830 14 H 3.417717 2.189171 1.085539 2.472231 3.113540 6 7 8 9 10 6 H 0.000000 7 H 1.767613 0.000000 8 H 1.767433 1.762950 0.000000 9 H 2.486619 3.738411 3.142205 0.000000 10 H 3.064580 3.792568 2.617280 1.768195 0.000000 11 H 3.716691 4.334036 3.812556 1.764725 1.768525 12 H 2.455343 2.477862 3.059627 2.465309 3.057134 13 H 4.133965 3.737526 3.257753 3.604712 2.493326 14 H 4.241457 3.541138 3.902844 4.005282 3.634993 11 12 13 14 11 H 0.000000 12 H 2.503399 0.000000 13 H 2.544786 2.954820 0.000000 14 H 3.004037 2.258017 1.767371 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1546365 1.4293640 1.2617044 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.6776327824 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.81D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.014391 0.016364 0.001937 Rot= 0.999977 -0.001345 0.001809 -0.006323 Ang= -0.77 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) = -2732.04217761 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001285458 -0.000130378 -0.000097390 2 6 -0.000732450 0.001139483 -0.000427338 3 6 -0.000345000 -0.000313595 -0.000179729 4 35 -0.000457614 0.000632821 -0.000106752 5 6 0.000096970 0.000073834 0.002331915 6 1 0.000131234 0.000019250 0.000048580 7 1 0.000027609 0.000001948 -0.000390015 8 1 0.000118374 -0.000050048 0.000296245 9 1 0.000087982 0.000069217 0.000042789 10 1 0.000037609 0.000114495 -0.000003629 11 1 -0.000208049 -0.000260559 0.000197941 12 1 0.000124720 0.000107707 -0.001426905 13 1 0.000355265 -0.000507898 -0.001453365 14 1 -0.000522109 -0.000896276 0.001167653 ------------------------------------------------------------------- Cartesian Forces: Max 0.002331915 RMS 0.000645043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002200403 RMS 0.000645549 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 5 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00299 0.00365 0.01405 0.04032 0.04549 Eigenvalues --- 0.05309 0.05370 0.05449 0.05577 0.05613 Eigenvalues --- 0.05874 0.12545 0.13296 0.13897 0.14917 Eigenvalues --- 0.15661 0.16036 0.16128 0.16190 0.16523 Eigenvalues --- 0.17066 0.17361 0.26285 0.26782 0.30127 Eigenvalues --- 0.31511 0.34197 0.34332 0.34557 0.34602 Eigenvalues --- 0.34683 0.34946 0.35263 0.35530 0.35790 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.00716845D-04 EMin= 2.98712905D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02437935 RMS(Int)= 0.00045613 Iteration 2 RMS(Cart)= 0.00047464 RMS(Int)= 0.00007510 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00007510 Iteration 1 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89279 0.00006 0.00000 -0.00015 -0.00015 2.89264 R2 2.06498 -0.00014 0.00000 -0.00010 -0.00010 2.06489 R3 2.05873 0.00018 0.00000 -0.00031 -0.00031 2.05842 R4 2.06496 -0.00002 0.00000 0.00052 0.00052 2.06548 R5 2.92282 -0.00105 0.00000 -0.00312 -0.00312 2.91970 R6 2.90111 0.00104 0.00000 0.00022 0.00022 2.90133 R7 2.07054 -0.00035 0.00000 0.00015 0.00015 2.07068 R8 3.76779 -0.00022 0.00000 0.00015 0.00015 3.76795 R9 2.05353 -0.00010 0.00000 0.00030 0.00030 2.05384 R10 2.05137 0.00009 0.00000 0.00020 0.00020 2.05157 R11 2.06421 -0.00009 0.00000 -0.00017 -0.00017 2.06404 R12 2.06734 -0.00009 0.00000 -0.00007 -0.00007 2.06726 R13 2.06586 0.00018 0.00000 0.00004 0.00004 2.06590 A1 1.90934 -0.00001 0.00000 0.00026 0.00026 1.90961 A2 1.94957 0.00059 0.00000 -0.00082 -0.00082 1.94875 A3 1.94929 -0.00057 0.00000 0.00071 0.00071 1.95000 A4 1.88838 -0.00018 0.00000 0.00050 0.00050 1.88888 A5 1.88394 0.00021 0.00000 -0.00071 -0.00071 1.88323 A6 1.88113 -0.00004 0.00000 0.00006 0.00006 1.88119 A7 2.03848 -0.00148 0.00000 -0.00754 -0.00766 2.03082 A8 1.91951 0.00220 0.00000 0.02623 0.02629 1.94580 A9 1.87335 -0.00026 0.00000 -0.01788 -0.01794 1.85541 A10 1.89706 -0.00108 0.00000 -0.00383 -0.00384 1.89322 A11 1.85199 0.00110 0.00000 0.00194 0.00182 1.85381 A12 1.87607 -0.00046 0.00000 0.00032 0.00044 1.87651 A13 2.04915 -0.00117 0.00000 -0.00117 -0.00143 2.04771 A14 1.95658 -0.00013 0.00000 -0.01406 -0.01417 1.94240 A15 1.94320 0.00038 0.00000 0.01284 0.01276 1.95596 A16 1.80694 0.00045 0.00000 -0.02202 -0.02229 1.78465 A17 1.79400 0.00053 0.00000 0.02521 0.02500 1.81899 A18 1.90072 0.00004 0.00000 0.00015 0.00023 1.90095 A19 1.93235 -0.00015 0.00000 -0.00057 -0.00057 1.93177 A20 1.93252 -0.00018 0.00000 -0.00008 -0.00008 1.93243 A21 1.94939 0.00054 0.00000 0.00020 0.00020 1.94959 A22 1.88406 0.00010 0.00000 0.00037 0.00037 1.88443 A23 1.87965 -0.00017 0.00000 0.00000 0.00000 1.87965 A24 1.88347 -0.00015 0.00000 0.00011 0.00011 1.88359 D1 -3.13377 -0.00042 0.00000 0.00138 0.00133 -3.13244 D2 0.97736 0.00032 0.00000 -0.01004 -0.01010 0.96726 D3 -1.05853 -0.00015 0.00000 -0.01430 -0.01420 -1.07273 D4 -1.04346 -0.00028 0.00000 0.00165 0.00161 -1.04185 D5 3.06767 0.00046 0.00000 -0.00977 -0.00982 3.05784 D6 1.03178 -0.00001 0.00000 -0.01403 -0.01393 1.01785 D7 1.06482 -0.00032 0.00000 0.00165 0.00160 1.06642 D8 -1.10724 0.00043 0.00000 -0.00978 -0.00983 -1.11707 D9 3.14006 -0.00004 0.00000 -0.01404 -0.01394 3.12613 D10 0.25132 0.00024 0.00000 0.00000 0.00001 0.25133 D11 -1.83733 0.00064 0.00000 0.04249 0.04241 -1.79492 D12 2.31168 0.00041 0.00000 0.04306 0.04313 2.35481 D13 2.43473 0.00117 0.00000 0.02657 0.02654 2.46127 D14 0.34607 0.00157 0.00000 0.06906 0.06894 0.41502 D15 -1.78811 0.00134 0.00000 0.06963 0.06967 -1.71843 D16 -1.83538 0.00068 0.00000 0.02610 0.02613 -1.80925 D17 2.35915 0.00108 0.00000 0.06859 0.06853 2.42768 D18 0.22497 0.00085 0.00000 0.06916 0.06926 0.29423 D19 -1.01813 -0.00054 0.00000 -0.00131 -0.00131 -1.01944 D20 1.07090 -0.00062 0.00000 -0.00127 -0.00127 1.06963 D21 -3.11272 -0.00058 0.00000 -0.00105 -0.00105 -3.11378 D22 3.01345 0.00057 0.00000 -0.00789 -0.00793 3.00552 D23 -1.18070 0.00048 0.00000 -0.00785 -0.00789 -1.18860 D24 0.91886 0.00053 0.00000 -0.00763 -0.00767 0.91118 D25 1.01605 0.00006 0.00000 -0.00840 -0.00836 1.00769 D26 3.10508 -0.00002 0.00000 -0.00837 -0.00832 3.09676 D27 -1.07855 0.00002 0.00000 -0.00815 -0.00810 -1.08665 Item Value Threshold Converged? Maximum Force 0.002293 0.000450 NO RMS Force 0.000649 0.000300 NO Maximum Displacement 0.098003 0.001800 NO RMS Displacement 0.024397 0.001200 NO Predicted change in Energy=-2.573409D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041614 -0.028374 -0.073492 2 6 0 0.030176 0.032962 1.454313 3 6 0 1.440734 -0.053748 2.078770 4 35 0 2.998183 0.209130 0.861836 5 6 0 -0.855619 -1.040571 2.102458 6 1 0 -1.083927 0.051473 -0.391584 7 1 0 0.518617 0.783735 -0.535152 8 1 0 0.356319 -0.970239 -0.459759 9 1 0 -1.895391 -0.923505 1.789141 10 1 0 -0.525995 -2.042105 1.810910 11 1 0 -0.828803 -0.981987 3.193784 12 1 0 -0.372353 1.010590 1.742239 13 1 0 1.631433 -1.042746 2.487116 14 1 0 1.586348 0.684292 2.861533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530720 0.000000 3 C 2.613471 1.545037 0.000000 4 Br 3.189297 3.031687 1.993911 0.000000 5 C 2.534147 1.535317 2.499523 4.237061 0.000000 6 H 1.092691 2.156132 3.533784 4.273118 2.732202 7 H 1.089271 2.181789 2.895559 2.903445 3.489069 8 H 1.093007 2.185510 2.908615 3.180719 2.835260 9 H 2.776175 2.175947 3.459781 5.107819 1.092244 10 H 2.800126 2.177703 2.809508 4.288196 1.093948 11 H 3.493441 2.189458 2.693637 4.637085 1.093227 12 H 2.117950 1.095759 2.129168 3.574628 2.137888 13 H 3.222538 2.188116 1.086843 2.465103 2.516624 14 H 3.431111 2.196854 1.085645 2.493560 3.084566 6 7 8 9 10 6 H 0.000000 7 H 1.767758 0.000000 8 H 1.767160 1.763080 0.000000 9 H 2.522819 3.760909 3.182756 0.000000 10 H 3.089553 3.818454 2.661450 1.768328 0.000000 11 H 3.740052 4.340308 3.840968 1.764668 1.768582 12 H 2.445290 2.455973 3.050155 2.462228 3.057330 13 H 4.105778 3.702498 3.211736 3.597204 2.471936 14 H 4.256007 3.561938 3.909147 3.982152 3.605418 11 12 13 14 11 H 0.000000 12 H 2.507128 0.000000 13 H 2.560436 2.964151 0.000000 14 H 2.952935 2.279430 1.767732 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1531181 1.4328250 1.2621449 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.8750491268 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.88D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.010725 0.001822 -0.001217 Rot= 0.999995 0.000349 -0.000250 -0.003167 Ang= 0.37 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04243336 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000211436 -0.003308091 0.000221905 2 6 0.000350916 0.006209706 0.000028728 3 6 0.000027091 -0.005400595 -0.000774925 4 35 -0.000187878 0.002513080 0.000585435 5 6 0.000095232 0.000079594 -0.000013327 6 1 -0.000026172 0.000009572 -0.000024252 7 1 -0.000023512 -0.000005780 -0.000000630 8 1 0.000018494 0.000012986 0.000035392 9 1 -0.000033653 -0.000007415 -0.000005716 10 1 -0.000026974 -0.000019401 0.000015088 11 1 0.000003147 -0.000010150 0.000007099 12 1 -0.000017856 0.000019733 -0.000028027 13 1 0.000032594 -0.000073229 -0.000028081 14 1 0.000000004 -0.000020011 -0.000018688 ------------------------------------------------------------------- Cartesian Forces: Max 0.006209706 RMS 0.001432734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003224427 RMS 0.000659448 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 5 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.56D-04 DEPred=-2.57D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 1.0163D+00 5.0220D-01 Trust test= 9.94D-01 RLast= 1.67D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00298 0.00365 0.01427 0.03981 0.04599 Eigenvalues --- 0.05276 0.05366 0.05439 0.05577 0.05612 Eigenvalues --- 0.05872 0.12557 0.13297 0.13849 0.14901 Eigenvalues --- 0.15664 0.16023 0.16109 0.16197 0.16517 Eigenvalues --- 0.16989 0.17384 0.26264 0.26779 0.30165 Eigenvalues --- 0.31396 0.34200 0.34333 0.34556 0.34601 Eigenvalues --- 0.34683 0.34943 0.35263 0.35515 0.35810 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.61541551D-07 EMin= 2.98426170D-03 Quartic linear search produced a step of 0.02082. Iteration 1 RMS(Cart)= 0.00117711 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89264 -0.00009 -0.00000 -0.00027 -0.00027 2.89237 R2 2.06489 0.00003 -0.00000 0.00010 0.00010 2.06499 R3 2.05842 -0.00002 -0.00001 -0.00004 -0.00005 2.05838 R4 2.06548 -0.00002 0.00001 -0.00006 -0.00005 2.06543 R5 2.91970 -0.00005 -0.00006 -0.00008 -0.00015 2.91955 R6 2.90133 -0.00005 0.00000 -0.00026 -0.00025 2.90107 R7 2.07068 0.00002 0.00000 0.00009 0.00009 2.07077 R8 3.76795 -0.00017 0.00000 -0.00108 -0.00107 3.76687 R9 2.05384 0.00006 0.00001 0.00017 0.00018 2.05401 R10 2.05157 -0.00003 0.00000 -0.00007 -0.00007 2.05150 R11 2.06404 0.00003 -0.00000 0.00009 0.00009 2.06413 R12 2.06726 0.00001 -0.00000 0.00002 0.00002 2.06728 R13 2.06590 0.00001 0.00000 0.00002 0.00002 2.06592 A1 1.90961 0.00003 0.00001 0.00018 0.00018 1.90979 A2 1.94875 0.00002 -0.00002 -0.00001 -0.00003 1.94873 A3 1.95000 -0.00005 0.00001 -0.00018 -0.00016 1.94984 A4 1.88888 -0.00002 0.00001 -0.00013 -0.00012 1.88876 A5 1.88323 0.00002 -0.00001 0.00011 0.00009 1.88332 A6 1.88119 0.00001 0.00000 0.00003 0.00003 1.88122 A7 2.03082 0.00033 -0.00016 -0.00009 -0.00025 2.03057 A8 1.94580 -0.00118 0.00055 0.00010 0.00065 1.94645 A9 1.85541 0.00090 -0.00037 -0.00001 -0.00038 1.85502 A10 1.89322 0.00003 -0.00008 0.00009 0.00001 1.89323 A11 1.85381 0.00003 0.00004 0.00008 0.00012 1.85392 A12 1.87651 -0.00005 0.00001 -0.00019 -0.00018 1.87633 A13 2.04771 -0.00002 -0.00003 0.00016 0.00013 2.04784 A14 1.94240 0.00067 -0.00030 -0.00002 -0.00032 1.94208 A15 1.95596 -0.00065 0.00027 0.00002 0.00028 1.95624 A16 1.78465 0.00113 -0.00046 -0.00014 -0.00061 1.78404 A17 1.81899 -0.00110 0.00052 -0.00021 0.00031 1.81930 A18 1.90095 0.00002 0.00000 0.00019 0.00019 1.90114 A19 1.93177 0.00001 -0.00001 0.00000 -0.00001 1.93176 A20 1.93243 0.00005 -0.00000 0.00044 0.00044 1.93288 A21 1.94959 -0.00000 0.00000 -0.00008 -0.00008 1.94951 A22 1.88443 -0.00003 0.00001 -0.00018 -0.00017 1.88426 A23 1.87965 -0.00000 0.00000 -0.00004 -0.00004 1.87960 A24 1.88359 -0.00002 0.00000 -0.00016 -0.00016 1.88343 D1 -3.13244 -0.00054 0.00003 -0.00202 -0.00199 -3.13443 D2 0.96726 0.00019 -0.00021 -0.00216 -0.00237 0.96489 D3 -1.07273 0.00034 -0.00030 -0.00198 -0.00227 -1.07500 D4 -1.04185 -0.00054 0.00003 -0.00207 -0.00204 -1.04389 D5 3.05784 0.00019 -0.00020 -0.00221 -0.00241 3.05543 D6 1.01785 0.00034 -0.00029 -0.00203 -0.00231 1.01554 D7 1.06642 -0.00055 0.00003 -0.00216 -0.00213 1.06429 D8 -1.11707 0.00019 -0.00020 -0.00230 -0.00251 -1.11957 D9 3.12613 0.00033 -0.00029 -0.00212 -0.00241 3.12372 D10 0.25133 0.00322 0.00000 0.00000 -0.00000 0.25133 D11 -1.79492 0.00121 0.00088 0.00009 0.00097 -1.79395 D12 2.35481 0.00117 0.00090 -0.00014 0.00076 2.35557 D13 2.46127 0.00189 0.00055 0.00014 0.00069 2.46196 D14 0.41502 -0.00012 0.00144 0.00024 0.00167 0.41668 D15 -1.71843 -0.00016 0.00145 -0.00000 0.00145 -1.71698 D16 -1.80925 0.00187 0.00054 0.00001 0.00055 -1.80870 D17 2.42768 -0.00014 0.00143 0.00010 0.00153 2.42921 D18 0.29423 -0.00019 0.00144 -0.00014 0.00131 0.29554 D19 -1.01944 -0.00029 -0.00003 -0.00084 -0.00087 -1.02031 D20 1.06963 -0.00029 -0.00003 -0.00077 -0.00080 1.06883 D21 -3.11378 -0.00029 -0.00002 -0.00073 -0.00076 -3.11453 D22 3.00552 0.00015 -0.00017 -0.00087 -0.00104 3.00449 D23 -1.18860 0.00015 -0.00016 -0.00080 -0.00097 -1.18956 D24 0.91118 0.00016 -0.00016 -0.00076 -0.00092 0.91026 D25 1.00769 0.00012 -0.00017 -0.00091 -0.00109 1.00661 D26 3.09676 0.00013 -0.00017 -0.00085 -0.00102 3.09574 D27 -1.08665 0.00013 -0.00017 -0.00080 -0.00097 -1.08762 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.004835 0.001800 NO RMS Displacement 0.001177 0.001200 YES Predicted change in Energy=-3.237082D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041262 -0.028411 -0.073573 2 6 0 0.030128 0.032756 1.454115 3 6 0 1.440624 -0.053871 2.078532 4 35 0 2.997757 0.209238 0.862174 5 6 0 -0.855757 -1.040206 2.102764 6 1 0 -1.083680 0.049285 -0.392037 7 1 0 0.517288 0.784992 -0.534931 8 1 0 0.358878 -0.969325 -0.459798 9 1 0 -1.895736 -0.922458 1.790223 10 1 0 -0.527274 -2.042115 1.811189 11 1 0 -0.828119 -0.981608 3.194081 12 1 0 -0.372413 1.010550 1.741639 13 1 0 1.631501 -1.043377 2.485811 14 1 0 1.586174 0.683458 2.861926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530578 0.000000 3 C 2.613080 1.544959 0.000000 4 Br 3.188689 3.031232 1.993343 0.000000 5 C 2.534476 1.535182 2.499362 4.236714 0.000000 6 H 1.092744 2.156181 3.533618 4.272793 2.731844 7 H 1.089245 2.181626 2.895933 2.904501 3.489131 8 H 1.092978 2.185248 2.907120 3.178098 2.836738 9 H 2.777072 2.175857 3.459604 5.107669 1.092292 10 H 2.800632 2.177909 2.810197 4.288946 1.093956 11 H 3.493606 2.189292 2.693016 4.636079 1.093238 12 H 2.117569 1.095806 2.129223 3.574018 2.137670 13 H 3.221605 2.187888 1.086937 2.464122 2.516582 14 H 3.431103 2.196959 1.085609 2.493283 3.083890 6 7 8 9 10 6 H 0.000000 7 H 1.767705 0.000000 8 H 1.767238 1.763057 0.000000 9 H 2.523089 3.760906 3.185604 0.000000 10 H 3.088325 3.819415 2.663367 1.768265 0.000000 11 H 3.740093 4.340107 3.841867 1.764688 1.768494 12 H 2.445916 2.454632 3.049757 2.461584 3.057383 13 H 4.104647 3.702606 3.209621 3.597202 2.472428 14 H 4.256592 3.562509 3.907915 3.981359 3.605477 11 12 13 14 11 H 0.000000 12 H 2.507180 0.000000 13 H 2.560310 2.964470 0.000000 14 H 2.951539 2.279934 1.767902 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1544270 1.4332297 1.2624340 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.9166520629 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.88D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000236 -0.000096 0.000058 Rot= 1.000000 0.000020 0.000038 -0.000019 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04243368 A.U. after 6 cycles NFock= 6 Conv=0.97D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000272547 -0.003377767 0.000168557 2 6 0.000349704 0.006378071 0.000068763 3 6 0.000004266 -0.005577815 -0.000713389 4 35 -0.000062001 0.002580891 0.000478329 5 6 0.000014270 0.000024347 -0.000015937 6 1 0.000000799 0.000005216 -0.000008596 7 1 0.000000356 -0.000000588 -0.000003647 8 1 0.000004500 -0.000000859 0.000002265 9 1 -0.000008754 -0.000007359 0.000003009 10 1 0.000000336 -0.000007294 -0.000000245 11 1 -0.000000986 -0.000002670 0.000001083 12 1 -0.000003102 0.000000540 0.000003220 13 1 -0.000013089 -0.000005039 0.000014014 14 1 -0.000013753 -0.000009674 0.000002574 ------------------------------------------------------------------- Cartesian Forces: Max 0.006378071 RMS 0.001470629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003289373 RMS 0.000671913 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 5 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.19D-07 DEPred=-3.24D-07 R= 9.84D-01 Trust test= 9.84D-01 RLast= 8.31D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00305 0.00365 0.01446 0.03969 0.04600 Eigenvalues --- 0.05279 0.05361 0.05440 0.05581 0.05609 Eigenvalues --- 0.05942 0.12530 0.13330 0.13758 0.14670 Eigenvalues --- 0.15734 0.15876 0.16039 0.16339 0.16478 Eigenvalues --- 0.17136 0.17616 0.26262 0.26845 0.29801 Eigenvalues --- 0.31079 0.34184 0.34309 0.34521 0.34612 Eigenvalues --- 0.34683 0.34940 0.35268 0.35382 0.35730 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.05022609D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95290 0.04710 Iteration 1 RMS(Cart)= 0.00010953 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89237 -0.00001 0.00001 -0.00006 -0.00004 2.89233 R2 2.06499 0.00000 -0.00000 0.00002 0.00001 2.06500 R3 2.05838 0.00000 0.00000 -0.00000 -0.00000 2.05837 R4 2.06543 0.00000 0.00000 -0.00000 0.00000 2.06543 R5 2.91955 0.00000 0.00001 0.00001 0.00002 2.91957 R6 2.90107 -0.00001 0.00001 -0.00006 -0.00005 2.90102 R7 2.07077 0.00000 -0.00000 0.00001 0.00001 2.07078 R8 3.76687 0.00000 0.00005 -0.00006 -0.00001 3.76686 R9 2.05401 0.00001 -0.00001 0.00003 0.00002 2.05404 R10 2.05150 -0.00001 0.00000 -0.00003 -0.00002 2.05148 R11 2.06413 0.00001 -0.00000 0.00003 0.00002 2.06415 R12 2.06728 0.00001 -0.00000 0.00002 0.00002 2.06730 R13 2.06592 0.00000 -0.00000 0.00001 0.00001 2.06593 A1 1.90979 0.00001 -0.00001 0.00009 0.00008 1.90987 A2 1.94873 0.00000 0.00000 0.00001 0.00001 1.94874 A3 1.94984 -0.00001 0.00001 -0.00006 -0.00005 1.94979 A4 1.88876 -0.00001 0.00001 -0.00005 -0.00005 1.88871 A5 1.88332 0.00000 -0.00000 0.00003 0.00003 1.88335 A6 1.88122 -0.00000 -0.00000 -0.00002 -0.00003 1.88119 A7 2.03057 0.00037 0.00001 -0.00004 -0.00003 2.03053 A8 1.94645 -0.00125 -0.00003 0.00003 -0.00000 1.94645 A9 1.85502 0.00093 0.00002 0.00002 0.00004 1.85506 A10 1.89323 0.00005 -0.00000 -0.00003 -0.00003 1.89320 A11 1.85392 0.00000 -0.00001 0.00003 0.00003 1.85395 A12 1.87633 -0.00003 0.00001 -0.00000 0.00001 1.87634 A13 2.04784 -0.00003 -0.00001 -0.00005 -0.00005 2.04779 A14 1.94208 0.00068 0.00002 -0.00009 -0.00007 1.94201 A15 1.95624 -0.00068 -0.00001 -0.00004 -0.00006 1.95619 A16 1.78404 0.00118 0.00003 0.00011 0.00014 1.78418 A17 1.81930 -0.00109 -0.00001 0.00014 0.00012 1.81943 A18 1.90114 0.00001 -0.00001 -0.00005 -0.00006 1.90107 A19 1.93176 0.00001 0.00000 0.00011 0.00011 1.93187 A20 1.93288 0.00000 -0.00002 0.00003 0.00001 1.93288 A21 1.94951 -0.00000 0.00000 -0.00002 -0.00001 1.94950 A22 1.88426 -0.00001 0.00001 -0.00004 -0.00003 1.88423 A23 1.87960 -0.00001 0.00000 -0.00003 -0.00003 1.87957 A24 1.88343 -0.00000 0.00001 -0.00005 -0.00004 1.88338 D1 -3.13443 -0.00054 0.00009 0.00006 0.00016 -3.13428 D2 0.96489 0.00020 0.00011 0.00012 0.00023 0.96512 D3 -1.07500 0.00035 0.00011 0.00009 0.00020 -1.07481 D4 -1.04389 -0.00054 0.00010 0.00006 0.00016 -1.04373 D5 3.05543 0.00020 0.00011 0.00012 0.00023 3.05566 D6 1.01554 0.00035 0.00011 0.00009 0.00020 1.01574 D7 1.06429 -0.00054 0.00010 -0.00000 0.00010 1.06439 D8 -1.11957 0.00019 0.00012 0.00006 0.00017 -1.11940 D9 3.12372 0.00034 0.00011 0.00003 0.00014 3.12386 D10 0.25133 0.00329 0.00000 0.00000 0.00000 0.25133 D11 -1.79395 0.00121 -0.00005 -0.00004 -0.00009 -1.79404 D12 2.35557 0.00120 -0.00004 0.00012 0.00008 2.35565 D13 2.46196 0.00191 -0.00003 -0.00002 -0.00006 2.46191 D14 0.41668 -0.00017 -0.00008 -0.00007 -0.00015 0.41654 D15 -1.71698 -0.00018 -0.00007 0.00009 0.00003 -1.71696 D16 -1.80870 0.00190 -0.00003 -0.00002 -0.00005 -1.80875 D17 2.42921 -0.00018 -0.00007 -0.00007 -0.00014 2.42906 D18 0.29554 -0.00019 -0.00006 0.00009 0.00003 0.29557 D19 -1.02031 -0.00028 0.00004 -0.00019 -0.00015 -1.02046 D20 1.06883 -0.00028 0.00004 -0.00015 -0.00011 1.06871 D21 -3.11453 -0.00028 0.00004 -0.00021 -0.00017 -3.11471 D22 3.00449 0.00015 0.00005 -0.00013 -0.00008 3.00441 D23 -1.18956 0.00015 0.00005 -0.00009 -0.00004 -1.18961 D24 0.91026 0.00015 0.00004 -0.00015 -0.00010 0.91016 D25 1.00661 0.00013 0.00005 -0.00015 -0.00010 1.00651 D26 3.09574 0.00014 0.00005 -0.00011 -0.00006 3.09568 D27 -1.08762 0.00013 0.00005 -0.00017 -0.00012 -1.08774 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000317 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-1.231700D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5306 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0892 -DE/DX = 0.0 ! ! R4 R(1,8) 1.093 -DE/DX = 0.0 ! ! R5 R(2,3) 1.545 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5352 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0958 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9933 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0869 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0856 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0923 -DE/DX = 0.0 ! ! R12 R(5,10) 1.094 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0932 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4229 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.6538 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.7175 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.218 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.9066 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.7858 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.3429 -DE/DX = 0.0004 ! ! A8 A(1,2,5) 111.5232 -DE/DX = -0.0013 ! ! A9 A(1,2,12) 106.285 -DE/DX = 0.0009 ! ! A10 A(3,2,5) 108.4741 -DE/DX = 0.0 ! ! A11 A(3,2,12) 106.2221 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.5059 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.3325 -DE/DX = 0.0 ! ! A14 A(2,3,13) 111.273 -DE/DX = 0.0007 ! ! A15 A(2,3,14) 112.0845 -DE/DX = -0.0007 ! ! A16 A(4,3,13) 102.2178 -DE/DX = 0.0012 ! ! A17 A(4,3,14) 104.2384 -DE/DX = -0.0011 ! ! A18 A(13,3,14) 108.9272 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.6818 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.7456 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.6989 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.9601 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.6934 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9124 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.5898 -DE/DX = -0.0005 ! ! D2 D(6,1,2,5) 55.2839 -DE/DX = 0.0002 ! ! D3 D(6,1,2,12) -61.5932 -DE/DX = 0.0003 ! ! D4 D(7,1,2,3) -59.8106 -DE/DX = -0.0005 ! ! D5 D(7,1,2,5) 175.0631 -DE/DX = 0.0002 ! ! D6 D(7,1,2,12) 58.186 -DE/DX = 0.0003 ! ! D7 D(8,1,2,3) 60.9795 -DE/DX = -0.0005 ! ! D8 D(8,1,2,5) -64.1468 -DE/DX = 0.0002 ! ! D9 D(8,1,2,12) 178.976 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) 14.4001 -DE/DX = 0.0033 ! ! D11 D(1,2,3,13) -102.7857 -DE/DX = 0.0012 ! ! D12 D(1,2,3,14) 134.9641 -DE/DX = 0.0012 ! ! D13 D(5,2,3,4) 141.0601 -DE/DX = 0.0019 ! ! D14 D(5,2,3,13) 23.8742 -DE/DX = -0.0002 ! ! D15 D(5,2,3,14) -98.3759 -DE/DX = -0.0002 ! ! D16 D(12,2,3,4) -103.6309 -DE/DX = 0.0019 ! ! D17 D(12,2,3,13) 139.1832 -DE/DX = -0.0002 ! ! D18 D(12,2,3,14) 16.933 -DE/DX = -0.0002 ! ! D19 D(1,2,5,9) -58.4594 -DE/DX = -0.0003 ! ! D20 D(1,2,5,10) 61.2393 -DE/DX = -0.0003 ! ! D21 D(1,2,5,11) -178.4496 -DE/DX = -0.0003 ! ! D22 D(3,2,5,9) 172.1444 -DE/DX = 0.0001 ! ! D23 D(3,2,5,10) -68.1569 -DE/DX = 0.0001 ! ! D24 D(3,2,5,11) 52.1541 -DE/DX = 0.0001 ! ! D25 D(12,2,5,9) 57.6742 -DE/DX = 0.0001 ! ! D26 D(12,2,5,10) 177.3729 -DE/DX = 0.0001 ! ! D27 D(12,2,5,11) -62.316 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00761656 RMS(Int)= 0.00621134 Iteration 2 RMS(Cart)= 0.00008438 RMS(Int)= 0.00621116 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00621116 Iteration 1 RMS(Cart)= 0.00476476 RMS(Int)= 0.00388451 Iteration 2 RMS(Cart)= 0.00298060 RMS(Int)= 0.00431552 Iteration 3 RMS(Cart)= 0.00186423 RMS(Int)= 0.00494242 Iteration 4 RMS(Cart)= 0.00116587 RMS(Int)= 0.00542792 Iteration 5 RMS(Cart)= 0.00072908 RMS(Int)= 0.00575850 Iteration 6 RMS(Cart)= 0.00045591 RMS(Int)= 0.00597391 Iteration 7 RMS(Cart)= 0.00028508 RMS(Int)= 0.00611162 Iteration 8 RMS(Cart)= 0.00017826 RMS(Int)= 0.00619882 Iteration 9 RMS(Cart)= 0.00011147 RMS(Int)= 0.00625376 Iteration 10 RMS(Cart)= 0.00006970 RMS(Int)= 0.00628826 Iteration 11 RMS(Cart)= 0.00004358 RMS(Int)= 0.00630990 Iteration 12 RMS(Cart)= 0.00002725 RMS(Int)= 0.00632345 Iteration 13 RMS(Cart)= 0.00001704 RMS(Int)= 0.00633194 Iteration 14 RMS(Cart)= 0.00001065 RMS(Int)= 0.00633724 Iteration 15 RMS(Cart)= 0.00000666 RMS(Int)= 0.00634056 Iteration 16 RMS(Cart)= 0.00000417 RMS(Int)= 0.00634264 Iteration 17 RMS(Cart)= 0.00000260 RMS(Int)= 0.00634394 Iteration 18 RMS(Cart)= 0.00000163 RMS(Int)= 0.00634475 Iteration 19 RMS(Cart)= 0.00000102 RMS(Int)= 0.00634526 Iteration 20 RMS(Cart)= 0.00000064 RMS(Int)= 0.00634558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047946 -0.040679 -0.070150 2 6 0 0.038049 0.039604 1.455893 3 6 0 1.447912 -0.064636 2.079095 4 35 0 3.005489 0.261101 0.878421 5 6 0 -0.857252 -1.032303 2.093210 6 1 0 -1.092517 0.042176 -0.380181 7 1 0 0.513475 0.761679 -0.547136 8 1 0 0.340382 -0.990043 -0.447690 9 1 0 -1.895670 -0.904141 1.779522 10 1 0 -0.535595 -2.034082 1.793630 11 1 0 -0.831575 -0.983444 3.185061 12 1 0 -0.356649 1.017611 1.753434 13 1 0 1.642491 -1.054598 2.483542 14 1 0 1.587515 0.670662 2.865463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530571 0.000000 3 C 2.618668 1.544980 0.000000 4 Br 3.211592 3.031210 1.993431 0.000000 5 C 2.513647 1.535162 2.500073 4.250809 0.000000 6 H 1.092754 2.156236 3.537404 4.292512 2.706939 7 H 1.089260 2.181639 2.907415 2.914262 3.474003 8 H 1.092990 2.185225 2.909922 3.229044 2.809321 9 H 2.753350 2.175927 3.460355 5.117727 1.092308 10 H 2.772207 2.177913 2.809717 4.317956 1.093971 11 H 3.478402 2.189268 2.695075 4.646777 1.093246 12 H 2.130900 1.095817 2.129262 3.555549 2.137335 13 H 3.225981 2.197174 1.086951 2.482990 2.530133 14 H 3.434904 2.187685 1.085600 2.475223 3.077881 6 7 8 9 10 6 H 0.000000 7 H 1.767702 0.000000 8 H 1.767267 1.763061 0.000000 9 H 2.490961 3.740625 3.157179 0.000000 10 H 3.057198 3.794207 2.623140 1.768267 0.000000 11 H 3.718997 4.334041 3.817120 1.764689 1.768481 12 H 2.458716 2.472901 3.059653 2.462194 3.057199 13 H 4.109025 3.709252 3.208080 3.610660 2.485845 14 H 4.255792 3.578782 3.910277 3.973896 3.601675 11 12 13 14 11 H 0.000000 12 H 2.505860 0.000000 13 H 2.572585 2.970466 0.000000 14 H 2.947915 2.266441 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2283661 1.4228947 1.2541777 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.5034130584 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.87D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.016443 0.016411 0.002453 Rot= 0.999978 -0.001327 0.002094 -0.006198 Ang= -0.76 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) = -2732.04277608 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001239701 -0.000726392 -0.000052402 2 6 -0.000610015 0.002233302 -0.000389987 3 6 -0.000425535 -0.001313216 -0.000281792 4 35 -0.000556567 0.001055555 0.000005771 5 6 0.000098989 0.000073970 0.002325201 6 1 0.000139445 0.000023806 0.000042480 7 1 0.000055629 0.000016924 -0.000396703 8 1 0.000110154 -0.000044952 0.000300934 9 1 0.000094722 0.000069512 0.000034387 10 1 0.000036878 0.000115615 -0.000008597 11 1 -0.000211567 -0.000252530 0.000198764 12 1 0.000152056 0.000094292 -0.001416491 13 1 0.000375247 -0.000409472 -0.001472471 14 1 -0.000499139 -0.000936415 0.001110905 ------------------------------------------------------------------- Cartesian Forces: Max 0.002325201 RMS 0.000751986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001992437 RMS 0.000674086 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 6 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00305 0.00365 0.01449 0.04031 0.04553 Eigenvalues --- 0.05312 0.05363 0.05447 0.05583 0.05609 Eigenvalues --- 0.05946 0.12520 0.13337 0.13779 0.14701 Eigenvalues --- 0.15725 0.15883 0.16039 0.16335 0.16487 Eigenvalues --- 0.17114 0.17613 0.26281 0.26824 0.29799 Eigenvalues --- 0.31103 0.34183 0.34310 0.34521 0.34613 Eigenvalues --- 0.34683 0.34939 0.35269 0.35382 0.35735 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.95574704D-04 EMin= 3.04871041D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02428548 RMS(Int)= 0.00044100 Iteration 2 RMS(Cart)= 0.00045905 RMS(Int)= 0.00007335 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00007335 Iteration 1 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000263 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000302 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89236 0.00006 0.00000 -0.00109 -0.00109 2.89127 R2 2.06501 -0.00014 0.00000 0.00017 0.00017 2.06518 R3 2.05840 0.00021 0.00000 -0.00031 -0.00031 2.05810 R4 2.06545 -0.00003 0.00000 0.00045 0.00045 2.06590 R5 2.91959 -0.00116 0.00000 -0.00310 -0.00310 2.91649 R6 2.90104 0.00104 0.00000 -0.00072 -0.00072 2.90031 R7 2.07079 -0.00036 0.00000 0.00028 0.00028 2.07108 R8 3.76704 -0.00027 0.00000 -0.00115 -0.00115 3.76589 R9 2.05404 -0.00011 0.00000 0.00081 0.00081 2.05485 R10 2.05149 0.00011 0.00000 -0.00018 -0.00018 2.05130 R11 2.06416 -0.00009 0.00000 0.00024 0.00024 2.06440 R12 2.06730 -0.00009 0.00000 0.00025 0.00025 2.06756 R13 2.06593 0.00018 0.00000 0.00015 0.00015 2.06608 A1 1.90986 0.00000 0.00000 0.00182 0.00182 1.91168 A2 1.94874 0.00058 0.00000 -0.00049 -0.00049 1.94825 A3 1.94980 -0.00057 0.00000 -0.00042 -0.00042 1.94938 A4 1.88872 -0.00018 0.00000 -0.00041 -0.00041 1.88831 A5 1.88334 0.00020 0.00000 -0.00019 -0.00019 1.88316 A6 1.88119 -0.00004 0.00000 -0.00034 -0.00034 1.88085 A7 2.03746 -0.00149 0.00000 -0.00847 -0.00858 2.02888 A8 1.92253 0.00199 0.00000 0.02626 0.02632 1.94885 A9 1.87266 -0.00009 0.00000 -0.01686 -0.01693 1.85572 A10 1.89402 -0.00101 0.00000 -0.00419 -0.00418 1.88984 A11 1.85394 0.00109 0.00000 0.00219 0.00207 1.85601 A12 1.87590 -0.00047 0.00000 0.00047 0.00058 1.87648 A13 2.04771 -0.00134 0.00000 -0.00285 -0.00310 2.04461 A14 1.95508 0.00003 0.00000 -0.01481 -0.01494 1.94014 A15 1.94318 0.00029 0.00000 0.01189 0.01182 1.95500 A16 1.80603 0.00069 0.00000 -0.01956 -0.01985 1.78617 A17 1.79788 0.00039 0.00000 0.02659 0.02642 1.82430 A18 1.90110 0.00003 0.00000 -0.00008 -0.00001 1.90110 A19 1.93187 -0.00016 0.00000 0.00107 0.00107 1.93293 A20 1.93289 -0.00018 0.00000 0.00040 0.00040 1.93329 A21 1.94950 0.00054 0.00000 -0.00000 -0.00000 1.94950 A22 1.88422 0.00010 0.00000 -0.00034 -0.00034 1.88388 A23 1.87958 -0.00016 0.00000 -0.00053 -0.00053 1.87905 A24 1.88338 -0.00014 0.00000 -0.00067 -0.00067 1.88271 D1 3.13850 -0.00049 0.00000 0.00358 0.00353 -3.14115 D2 0.96881 0.00035 0.00000 -0.00660 -0.00664 0.96216 D3 -1.06809 -0.00010 0.00000 -0.01159 -0.01150 -1.07959 D4 -1.05414 -0.00034 0.00000 0.00396 0.00391 -1.05023 D5 3.05935 0.00050 0.00000 -0.00622 -0.00627 3.05308 D6 1.02246 0.00004 0.00000 -0.01122 -0.01112 1.01133 D7 1.05399 -0.00038 0.00000 0.00289 0.00283 1.05683 D8 -1.11570 0.00046 0.00000 -0.00730 -0.00734 -1.12304 D9 3.13059 0.00000 0.00000 -0.01229 -0.01219 3.11839 D10 0.31416 0.00078 0.00000 0.00000 0.00001 0.31416 D11 -1.77094 0.00084 0.00000 0.04086 0.04077 -1.73018 D12 2.37865 0.00057 0.00000 0.04297 0.04303 2.42168 D13 2.49828 0.00149 0.00000 0.02556 0.02554 2.52383 D14 0.41318 0.00154 0.00000 0.06642 0.06630 0.47949 D15 -1.72040 0.00128 0.00000 0.06853 0.06856 -1.65184 D16 -1.77250 0.00101 0.00000 0.02521 0.02525 -1.74724 D17 2.42559 0.00107 0.00000 0.06607 0.06601 2.49160 D18 0.29200 0.00080 0.00000 0.06818 0.06827 0.36027 D19 -1.02579 -0.00060 0.00000 -0.00337 -0.00337 -1.02916 D20 1.06338 -0.00070 0.00000 -0.00284 -0.00284 1.06054 D21 -3.12004 -0.00065 0.00000 -0.00342 -0.00342 -3.12346 D22 3.00716 0.00062 0.00000 -0.00842 -0.00847 2.99869 D23 -1.18686 0.00052 0.00000 -0.00789 -0.00793 -1.19479 D24 0.91291 0.00058 0.00000 -0.00847 -0.00851 0.90439 D25 1.00909 0.00009 0.00000 -0.00914 -0.00909 0.99999 D26 3.09826 -0.00000 0.00000 -0.00860 -0.00856 3.08970 D27 -1.08517 0.00005 0.00000 -0.00918 -0.00914 -1.09431 Item Value Threshold Converged? Maximum Force 0.002290 0.000450 NO RMS Force 0.000660 0.000300 NO Maximum Displacement 0.096980 0.001800 NO RMS Displacement 0.024308 0.001200 NO Predicted change in Energy=-2.543626D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037577 -0.040203 -0.076189 2 6 0 0.032287 0.033032 1.450452 3 6 0 1.440545 -0.062571 2.074603 4 35 0 2.992745 0.284580 0.873976 5 6 0 -0.859572 -1.027754 2.109901 6 1 0 -1.078876 0.038203 -0.398460 7 1 0 0.524541 0.767455 -0.542929 8 1 0 0.360759 -0.985570 -0.454018 9 1 0 -1.900824 -0.902343 1.804156 10 1 0 -0.542707 -2.034572 1.821848 11 1 0 -0.824223 -0.964135 3.200801 12 1 0 -0.362853 1.016293 1.730105 13 1 0 1.643918 -1.069121 2.432222 14 1 0 1.569948 0.635613 2.895646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529992 0.000000 3 C 2.609838 1.543339 0.000000 4 Br 3.192358 3.026535 1.992824 0.000000 5 C 2.535729 1.534780 2.494666 4.253243 0.000000 6 H 1.092845 2.157124 3.531810 4.272926 2.734270 7 H 1.089098 2.180656 2.894734 2.886663 3.489420 8 H 1.093227 2.184593 2.900308 3.210015 2.839836 9 H 2.784003 2.176453 3.455879 5.120648 1.092434 10 H 2.799144 2.177967 2.808195 4.333168 1.094103 11 H 3.494442 2.188989 2.685202 4.641406 1.093325 12 H 2.117708 1.095967 2.129523 3.539548 2.137546 13 H 3.190333 2.185399 1.087380 2.465760 2.524493 14 H 3.445674 2.194560 1.085504 2.496943 3.047417 6 7 8 9 10 6 H 0.000000 7 H 1.767379 0.000000 8 H 1.767413 1.762903 0.000000 9 H 2.532142 3.765558 3.197035 0.000000 10 H 3.084419 3.818710 2.663874 1.768258 0.000000 11 H 3.744891 4.339710 3.842179 1.764512 1.768219 12 H 2.449519 2.452768 3.049830 2.460082 3.057539 13 H 4.080752 3.671177 3.159724 3.603814 2.466978 14 H 4.268994 3.596395 3.912879 3.950053 3.570188 11 12 13 14 11 H 0.000000 12 H 2.509562 0.000000 13 H 2.587171 2.978095 0.000000 14 H 2.895577 2.288912 1.768150 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2271963 1.4287397 1.2567379 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.8664697908 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.93D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.014931 0.001286 -0.001165 Rot= 0.999995 0.000379 -0.000490 -0.003222 Ang= 0.38 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04302461 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000329409 -0.003769164 -0.000020180 2 6 0.000426205 0.007284503 0.000211274 3 6 -0.000235469 -0.006402857 -0.001180126 4 35 -0.000091164 0.002841778 0.000908014 5 6 -0.000192463 -0.000279472 0.000177012 6 1 0.000029240 -0.000077469 0.000106680 7 1 -0.000002152 0.000022441 0.000014205 8 1 -0.000031663 -0.000012303 -0.000045667 9 1 0.000127900 0.000070185 -0.000044853 10 1 -0.000011354 0.000086768 -0.000004049 11 1 -0.000015564 0.000015490 -0.000004162 12 1 0.000030913 0.000002733 -0.000026775 13 1 0.000145920 0.000082055 -0.000137367 14 1 0.000149061 0.000135313 0.000045996 ------------------------------------------------------------------- Cartesian Forces: Max 0.007284503 RMS 0.001685021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003733981 RMS 0.000768251 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 6 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.49D-04 DEPred=-2.54D-04 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 1.0163D+00 4.8868D-01 Trust test= 9.77D-01 RLast= 1.63D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00304 0.00366 0.01459 0.04001 0.04604 Eigenvalues --- 0.05274 0.05366 0.05435 0.05572 0.05597 Eigenvalues --- 0.05950 0.12531 0.13333 0.13808 0.14671 Eigenvalues --- 0.15735 0.15966 0.16033 0.16337 0.16478 Eigenvalues --- 0.16973 0.17671 0.26396 0.26839 0.29723 Eigenvalues --- 0.31311 0.34178 0.34310 0.34530 0.34617 Eigenvalues --- 0.34686 0.34941 0.35284 0.35384 0.35685 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.33933253D-06 EMin= 3.04378418D-03 Quartic linear search produced a step of 0.00123. Iteration 1 RMS(Cart)= 0.00184698 RMS(Int)= 0.00000271 Iteration 2 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89127 0.00014 -0.00000 0.00057 0.00057 2.89184 R2 2.06518 -0.00006 0.00000 -0.00022 -0.00022 2.06496 R3 2.05810 0.00001 -0.00000 0.00008 0.00008 2.05817 R4 2.06590 0.00001 0.00000 0.00008 0.00008 2.06598 R5 2.91649 0.00003 -0.00000 -0.00003 -0.00003 2.91646 R6 2.90031 0.00018 -0.00000 0.00061 0.00060 2.90092 R7 2.07108 -0.00002 0.00000 -0.00003 -0.00003 2.07104 R8 3.76589 -0.00012 -0.00000 -0.00073 -0.00073 3.76516 R9 2.05485 -0.00009 0.00000 -0.00028 -0.00028 2.05457 R10 2.05130 0.00014 -0.00000 0.00041 0.00041 2.05171 R11 2.06440 -0.00010 0.00000 -0.00032 -0.00032 2.06408 R12 2.06756 -0.00008 0.00000 -0.00024 -0.00024 2.06731 R13 2.06608 -0.00000 0.00000 -0.00002 -0.00002 2.06607 A1 1.91168 -0.00015 0.00000 -0.00107 -0.00106 1.91062 A2 1.94825 -0.00000 -0.00000 0.00013 0.00013 1.94838 A3 1.94938 0.00009 -0.00000 0.00063 0.00062 1.95001 A4 1.88831 0.00008 -0.00000 0.00044 0.00044 1.88875 A5 1.88316 -0.00001 -0.00000 -0.00046 -0.00046 1.88269 A6 1.88085 -0.00001 -0.00000 0.00033 0.00032 1.88117 A7 2.02888 0.00048 -0.00001 -0.00001 -0.00002 2.02886 A8 1.94885 -0.00146 0.00003 0.00020 0.00023 1.94908 A9 1.85572 0.00103 -0.00002 -0.00038 -0.00040 1.85532 A10 1.88984 0.00006 -0.00001 0.00053 0.00053 1.89037 A11 1.85601 -0.00002 0.00000 -0.00030 -0.00030 1.85572 A12 1.87648 -0.00003 0.00000 -0.00011 -0.00011 1.87637 A13 2.04461 0.00038 -0.00000 0.00139 0.00139 2.04599 A14 1.94014 0.00085 -0.00002 0.00055 0.00053 1.94067 A15 1.95500 -0.00073 0.00001 0.00058 0.00060 1.95560 A16 1.78617 0.00105 -0.00002 -0.00188 -0.00190 1.78427 A17 1.82430 -0.00152 0.00003 -0.00129 -0.00126 1.82304 A18 1.90110 -0.00001 -0.00000 0.00037 0.00037 1.90147 A19 1.93293 -0.00017 0.00000 -0.00136 -0.00135 1.93158 A20 1.93329 -0.00001 0.00000 0.00000 0.00000 1.93329 A21 1.94950 0.00004 -0.00000 0.00039 0.00039 1.94989 A22 1.88388 0.00007 -0.00000 0.00025 0.00025 1.88414 A23 1.87905 0.00006 -0.00000 0.00030 0.00030 1.87934 A24 1.88271 0.00002 -0.00000 0.00046 0.00046 1.88316 D1 -3.14115 -0.00063 0.00000 -0.00348 -0.00348 3.13855 D2 0.96216 0.00017 -0.00001 -0.00439 -0.00440 0.95776 D3 -1.07959 0.00037 -0.00001 -0.00414 -0.00415 -1.08374 D4 -1.05023 -0.00063 0.00000 -0.00355 -0.00354 -1.05377 D5 3.05308 0.00017 -0.00001 -0.00445 -0.00446 3.04862 D6 1.01133 0.00037 -0.00001 -0.00420 -0.00422 1.00712 D7 1.05683 -0.00058 0.00000 -0.00260 -0.00260 1.05423 D8 -1.12304 0.00022 -0.00001 -0.00351 -0.00352 -1.12656 D9 3.11839 0.00042 -0.00002 -0.00326 -0.00327 3.11512 D10 0.31416 0.00373 0.00000 0.00000 -0.00000 0.31416 D11 -1.73018 0.00142 0.00005 0.00109 0.00114 -1.72904 D12 2.42168 0.00134 0.00005 -0.00020 -0.00015 2.42153 D13 2.52383 0.00217 0.00003 0.00072 0.00075 2.52458 D14 0.47949 -0.00015 0.00008 0.00181 0.00189 0.48138 D15 -1.65184 -0.00022 0.00008 0.00052 0.00061 -1.65124 D16 -1.74724 0.00216 0.00003 0.00070 0.00073 -1.74651 D17 2.49160 -0.00016 0.00008 0.00179 0.00188 2.49348 D18 0.36027 -0.00023 0.00008 0.00050 0.00059 0.36086 D19 -1.02916 -0.00028 -0.00000 0.00139 0.00139 -1.02777 D20 1.06054 -0.00031 -0.00000 0.00083 0.00082 1.06136 D21 -3.12346 -0.00026 -0.00000 0.00167 0.00167 -3.12180 D22 2.99869 0.00015 -0.00001 0.00084 0.00083 2.99952 D23 -1.19479 0.00012 -0.00001 0.00027 0.00026 -1.19453 D24 0.90439 0.00016 -0.00001 0.00112 0.00111 0.90550 D25 0.99999 0.00016 -0.00001 0.00097 0.00096 1.00096 D26 3.08970 0.00013 -0.00001 0.00041 0.00040 3.09009 D27 -1.09431 0.00017 -0.00001 0.00125 0.00124 -1.09307 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.006876 0.001800 NO RMS Displacement 0.001847 0.001200 NO Predicted change in Energy=-1.650031D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037653 -0.040277 -0.076469 2 6 0 0.032471 0.032667 1.450478 3 6 0 1.440845 -0.062867 2.074336 4 35 0 2.994196 0.284243 0.875829 5 6 0 -0.860216 -1.027637 2.110325 6 1 0 -1.079560 0.034564 -0.397222 7 1 0 0.521321 0.769594 -0.543246 8 1 0 0.363037 -0.984266 -0.455375 9 1 0 -1.900687 -0.901153 1.802975 10 1 0 -0.543731 -2.034614 1.822896 11 1 0 -0.826094 -0.963278 3.201211 12 1 0 -0.362168 1.016168 1.729925 13 1 0 1.645358 -1.069436 2.430801 14 1 0 1.570988 0.635197 2.895651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530296 0.000000 3 C 2.610063 1.543323 0.000000 4 Br 3.194415 3.027429 1.992436 0.000000 5 C 2.536446 1.535100 2.495388 4.254586 0.000000 6 H 1.092729 2.156528 3.531365 4.275335 2.732064 7 H 1.089139 2.181049 2.896593 2.892136 3.490004 8 H 1.093269 2.185339 2.900015 3.210018 2.842718 9 H 2.782861 2.175631 3.455748 5.121000 1.092264 10 H 2.800193 2.178154 2.808835 4.334854 1.093975 11 H 3.495248 2.189545 2.686932 4.643095 1.093316 12 H 2.117651 1.095949 2.129270 3.539827 2.137731 13 H 3.190313 2.185651 1.087233 2.463686 2.526332 14 H 3.446373 2.195132 1.085720 2.495670 3.048362 6 7 8 9 10 6 H 0.000000 7 H 1.767601 0.000000 8 H 1.767055 1.763179 0.000000 9 H 2.527980 3.763280 3.198672 0.000000 10 H 3.081807 3.820543 2.667579 1.768179 0.000000 11 H 3.742814 4.340431 3.845140 1.764560 1.768401 12 H 2.450093 2.451257 3.050114 2.459369 3.057594 13 H 4.079425 3.672935 3.159370 3.605124 2.468446 14 H 4.269565 3.598038 3.912951 3.950549 3.570817 11 12 13 14 11 H 0.000000 12 H 2.509605 0.000000 13 H 2.590922 2.978445 0.000000 14 H 2.897325 2.289355 1.768443 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2270814 1.4277426 1.2559123 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.8136094898 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.94D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.002316 -0.000007 0.000362 Rot= 1.000000 0.000001 0.000230 0.000067 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04302625 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000338222 -0.003857664 0.000150481 2 6 0.000551796 0.007293721 0.000174814 3 6 -0.000151656 -0.006334955 -0.000988889 4 35 -0.000060314 0.002929483 0.000650626 5 6 -0.000019904 -0.000076687 0.000034926 6 1 -0.000020380 -0.000008019 0.000005631 7 1 0.000007778 -0.000009281 0.000034673 8 1 -0.000004964 0.000017689 0.000010966 9 1 0.000001201 0.000016964 -0.000017271 10 1 0.000002517 0.000015980 -0.000002147 11 1 0.000016114 0.000019279 -0.000024463 12 1 -0.000002434 -0.000003392 -0.000017984 13 1 0.000002795 0.000002855 0.000000337 14 1 0.000015674 -0.000005972 -0.000011700 ------------------------------------------------------------------- Cartesian Forces: Max 0.007293721 RMS 0.001681171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003756519 RMS 0.000767684 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 6 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.64D-06 DEPred=-1.65D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-02 DXNew= 1.0163D+00 3.8369D-02 Trust test= 9.95D-01 RLast= 1.28D-02 DXMaxT set to 6.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00304 0.00363 0.01459 0.04004 0.04605 Eigenvalues --- 0.05260 0.05377 0.05428 0.05536 0.05599 Eigenvalues --- 0.05832 0.12383 0.13435 0.13812 0.14134 Eigenvalues --- 0.15563 0.15883 0.16061 0.16411 0.16591 Eigenvalues --- 0.17405 0.18084 0.25673 0.26777 0.29630 Eigenvalues --- 0.33110 0.34207 0.34355 0.34473 0.34602 Eigenvalues --- 0.34848 0.34998 0.35324 0.35588 0.35752 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.82381023D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04915 -0.04915 Iteration 1 RMS(Cart)= 0.00016933 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89184 -0.00000 0.00003 -0.00000 0.00003 2.89187 R2 2.06496 0.00002 -0.00001 0.00005 0.00004 2.06500 R3 2.05817 -0.00002 0.00000 -0.00006 -0.00005 2.05812 R4 2.06598 -0.00002 0.00000 -0.00006 -0.00005 2.06593 R5 2.91646 -0.00011 -0.00000 -0.00038 -0.00038 2.91607 R6 2.90092 0.00001 0.00003 0.00007 0.00010 2.90102 R7 2.07104 -0.00001 -0.00000 -0.00003 -0.00003 2.07102 R8 3.76516 0.00007 -0.00004 0.00055 0.00051 3.76567 R9 2.05457 -0.00000 -0.00001 -0.00001 -0.00002 2.05455 R10 2.05171 -0.00001 0.00002 -0.00003 -0.00001 2.05170 R11 2.06408 0.00001 -0.00002 0.00001 -0.00000 2.06407 R12 2.06731 -0.00001 -0.00001 -0.00004 -0.00005 2.06726 R13 2.06607 -0.00002 -0.00000 -0.00007 -0.00007 2.06600 A1 1.91062 -0.00001 -0.00005 -0.00000 -0.00006 1.91056 A2 1.94838 -0.00004 0.00001 -0.00025 -0.00024 1.94813 A3 1.95001 0.00000 0.00003 -0.00002 0.00001 1.95002 A4 1.88875 0.00003 0.00002 0.00021 0.00023 1.88898 A5 1.88269 0.00000 -0.00002 0.00005 0.00003 1.88272 A6 1.88117 0.00001 0.00002 0.00004 0.00005 1.88123 A7 2.02886 0.00043 -0.00000 0.00003 0.00003 2.02889 A8 1.94908 -0.00144 0.00001 -0.00006 -0.00005 1.94903 A9 1.85532 0.00105 -0.00002 -0.00012 -0.00014 1.85518 A10 1.89037 0.00005 0.00003 -0.00005 -0.00003 1.89034 A11 1.85572 0.00001 -0.00001 0.00012 0.00011 1.85583 A12 1.87637 -0.00003 -0.00001 0.00010 0.00009 1.87646 A13 2.04599 -0.00004 0.00007 -0.00016 -0.00009 2.04591 A14 1.94067 0.00079 0.00003 0.00009 0.00012 1.94079 A15 1.95560 -0.00075 0.00003 0.00015 0.00018 1.95577 A16 1.78427 0.00134 -0.00009 -0.00001 -0.00010 1.78417 A17 1.82304 -0.00127 -0.00006 -0.00010 -0.00016 1.82288 A18 1.90147 -0.00000 0.00002 0.00001 0.00003 1.90150 A19 1.93158 -0.00003 -0.00007 -0.00014 -0.00021 1.93137 A20 1.93329 -0.00000 0.00000 -0.00005 -0.00005 1.93324 A21 1.94989 -0.00003 0.00002 -0.00022 -0.00020 1.94969 A22 1.88414 0.00002 0.00001 0.00013 0.00015 1.88429 A23 1.87934 0.00003 0.00001 0.00015 0.00017 1.87951 A24 1.88316 0.00002 0.00002 0.00015 0.00017 1.88333 D1 3.13855 -0.00062 -0.00017 -0.00006 -0.00023 3.13833 D2 0.95776 0.00022 -0.00022 0.00004 -0.00017 0.95759 D3 -1.08374 0.00040 -0.00020 0.00003 -0.00017 -1.08391 D4 -1.05377 -0.00062 -0.00017 0.00004 -0.00014 -1.05391 D5 3.04862 0.00023 -0.00022 0.00014 -0.00008 3.04854 D6 1.00712 0.00040 -0.00021 0.00012 -0.00008 1.00703 D7 1.05423 -0.00062 -0.00013 -0.00011 -0.00023 1.05400 D8 -1.12656 0.00022 -0.00017 -0.00001 -0.00018 -1.12674 D9 3.11512 0.00039 -0.00016 -0.00002 -0.00018 3.11494 D10 0.31416 0.00376 -0.00000 0.00000 0.00000 0.31416 D11 -1.72904 0.00140 0.00006 0.00005 0.00011 -1.72893 D12 2.42153 0.00136 -0.00001 -0.00013 -0.00014 2.42139 D13 2.52458 0.00218 0.00004 -0.00010 -0.00006 2.52451 D14 0.48138 -0.00019 0.00009 -0.00005 0.00004 0.48142 D15 -1.65124 -0.00022 0.00003 -0.00024 -0.00021 -1.65144 D16 -1.74651 0.00217 0.00004 0.00005 0.00008 -1.74643 D17 2.49348 -0.00019 0.00009 0.00010 0.00019 2.49367 D18 0.36086 -0.00023 0.00003 -0.00009 -0.00006 0.36080 D19 -1.02777 -0.00032 0.00007 0.00013 0.00020 -1.02758 D20 1.06136 -0.00032 0.00004 0.00017 0.00021 1.06157 D21 -3.12180 -0.00031 0.00008 0.00018 0.00026 -3.12154 D22 2.99952 0.00017 0.00004 0.00017 0.00021 2.99973 D23 -1.19453 0.00017 0.00001 0.00021 0.00023 -1.19430 D24 0.90550 0.00017 0.00005 0.00022 0.00027 0.90577 D25 1.00096 0.00015 0.00005 0.00000 0.00005 1.00101 D26 3.09009 0.00015 0.00002 0.00005 0.00007 3.09016 D27 -1.09307 0.00015 0.00006 0.00005 0.00011 -1.09295 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000571 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-7.811098D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5303 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5433 -DE/DX = -0.0001 ! ! R6 R(2,5) 1.5351 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0959 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9924 -DE/DX = 0.0001 ! ! R9 R(3,13) 1.0872 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0857 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0923 -DE/DX = 0.0 ! ! R12 R(5,10) 1.094 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4704 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.6339 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.7271 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.2176 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.8704 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.7834 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.2451 -DE/DX = 0.0004 ! ! A8 A(1,2,5) 111.6742 -DE/DX = -0.0014 ! ! A9 A(1,2,12) 106.302 -DE/DX = 0.0011 ! ! A10 A(3,2,5) 108.3101 -DE/DX = 0.0 ! ! A11 A(3,2,12) 106.3247 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.508 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.2268 -DE/DX = 0.0 ! ! A14 A(2,3,13) 111.1922 -DE/DX = 0.0008 ! ! A15 A(2,3,14) 112.0475 -DE/DX = -0.0007 ! ! A16 A(4,3,13) 102.2313 -DE/DX = 0.0013 ! ! A17 A(4,3,14) 104.4524 -DE/DX = -0.0013 ! ! A18 A(13,3,14) 108.9462 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.6714 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.7696 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.7203 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.9532 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.6785 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.8972 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.826 -DE/DX = -0.0006 ! ! D2 D(6,1,2,5) 54.8758 -DE/DX = 0.0002 ! ! D3 D(6,1,2,12) -62.0938 -DE/DX = 0.0004 ! ! D4 D(7,1,2,3) -60.3767 -DE/DX = -0.0006 ! ! D5 D(7,1,2,5) 174.6731 -DE/DX = 0.0002 ! ! D6 D(7,1,2,12) 57.7035 -DE/DX = 0.0004 ! ! D7 D(8,1,2,3) 60.403 -DE/DX = -0.0006 ! ! D8 D(8,1,2,5) -64.5471 -DE/DX = 0.0002 ! ! D9 D(8,1,2,12) 178.4833 -DE/DX = 0.0004 ! ! D10 D(1,2,3,4) 18.0001 -DE/DX = 0.0038 ! ! D11 D(1,2,3,13) -99.0665 -DE/DX = 0.0014 ! ! D12 D(1,2,3,14) 138.7436 -DE/DX = 0.0014 ! ! D13 D(5,2,3,4) 144.6477 -DE/DX = 0.0022 ! ! D14 D(5,2,3,13) 27.581 -DE/DX = -0.0002 ! ! D15 D(5,2,3,14) -94.6088 -DE/DX = -0.0002 ! ! D16 D(12,2,3,4) -100.0676 -DE/DX = 0.0022 ! ! D17 D(12,2,3,13) 142.8657 -DE/DX = -0.0002 ! ! D18 D(12,2,3,14) 20.6758 -DE/DX = -0.0002 ! ! D19 D(1,2,5,9) -58.8871 -DE/DX = -0.0003 ! ! D20 D(1,2,5,10) 60.8117 -DE/DX = -0.0003 ! ! D21 D(1,2,5,11) -178.8658 -DE/DX = -0.0003 ! ! D22 D(3,2,5,9) 171.8599 -DE/DX = 0.0002 ! ! D23 D(3,2,5,10) -68.4414 -DE/DX = 0.0002 ! ! D24 D(3,2,5,11) 51.8812 -DE/DX = 0.0002 ! ! D25 D(12,2,5,9) 57.3506 -DE/DX = 0.0001 ! ! D26 D(12,2,5,10) 177.0494 -DE/DX = 0.0001 ! ! D27 D(12,2,5,11) -62.628 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00764228 RMS(Int)= 0.00621188 Iteration 2 RMS(Cart)= 0.00008434 RMS(Int)= 0.00621171 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00621171 Iteration 1 RMS(Cart)= 0.00478202 RMS(Int)= 0.00388550 Iteration 2 RMS(Cart)= 0.00299207 RMS(Int)= 0.00431658 Iteration 3 RMS(Cart)= 0.00187179 RMS(Int)= 0.00494371 Iteration 4 RMS(Cart)= 0.00117083 RMS(Int)= 0.00542949 Iteration 5 RMS(Cart)= 0.00073232 RMS(Int)= 0.00576032 Iteration 6 RMS(Cart)= 0.00045802 RMS(Int)= 0.00597594 Iteration 7 RMS(Cart)= 0.00028646 RMS(Int)= 0.00611381 Iteration 8 RMS(Cart)= 0.00017916 RMS(Int)= 0.00620113 Iteration 9 RMS(Cart)= 0.00011205 RMS(Int)= 0.00625616 Iteration 10 RMS(Cart)= 0.00007007 RMS(Int)= 0.00629072 Iteration 11 RMS(Cart)= 0.00004382 RMS(Int)= 0.00631240 Iteration 12 RMS(Cart)= 0.00002741 RMS(Int)= 0.00632598 Iteration 13 RMS(Cart)= 0.00001714 RMS(Int)= 0.00633448 Iteration 14 RMS(Cart)= 0.00001072 RMS(Int)= 0.00633980 Iteration 15 RMS(Cart)= 0.00000670 RMS(Int)= 0.00634313 Iteration 16 RMS(Cart)= 0.00000419 RMS(Int)= 0.00634522 Iteration 17 RMS(Cart)= 0.00000262 RMS(Int)= 0.00634652 Iteration 18 RMS(Cart)= 0.00000164 RMS(Int)= 0.00634733 Iteration 19 RMS(Cart)= 0.00000103 RMS(Int)= 0.00634784 Iteration 20 RMS(Cart)= 0.00000064 RMS(Int)= 0.00634816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044820 -0.052459 -0.073187 2 6 0 0.040654 0.039520 1.451981 3 6 0 1.448197 -0.073567 2.074297 4 35 0 3.001663 0.335324 0.894971 5 6 0 -0.861313 -1.019852 2.100754 6 1 0 -1.089146 0.027231 -0.384867 7 1 0 0.516624 0.746524 -0.555477 8 1 0 0.344148 -1.004642 -0.443665 9 1 0 -1.900065 -0.882931 1.792061 10 1 0 -0.551511 -2.026587 1.805396 11 1 0 -0.829115 -0.964874 3.192179 12 1 0 -0.346076 1.023273 1.741388 13 1 0 1.656481 -1.080361 2.427905 14 1 0 1.572389 0.622308 2.898379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530327 0.000000 3 C 2.615575 1.543128 0.000000 4 Br 3.220057 3.027430 1.992801 0.000000 5 C 2.515657 1.535161 2.495995 4.267669 0.000000 6 H 1.092754 2.156527 3.534934 4.297398 2.706770 7 H 1.089126 2.180892 2.907935 2.906597 3.474817 8 H 1.093253 2.185372 2.902749 3.263410 2.815570 9 H 2.758762 2.175537 3.456238 5.129898 1.092266 10 H 2.771820 2.178155 2.808100 4.362630 1.093951 11 H 3.479976 2.189428 2.688910 4.652154 1.093282 12 H 2.130876 1.095942 2.129156 3.520945 2.137516 13 H 3.194757 2.194871 1.087223 2.482652 2.539680 14 H 3.449765 2.185845 1.085715 2.477665 3.042334 6 7 8 9 10 6 H 0.000000 7 H 1.767763 0.000000 8 H 1.767074 1.763188 0.000000 9 H 2.494995 3.742518 3.170138 0.000000 10 H 3.050323 3.795362 2.627708 1.768254 0.000000 11 H 3.721175 4.334146 3.820665 1.764646 1.768464 12 H 2.462765 2.469095 3.059951 2.459891 3.057441 13 H 4.083738 3.679314 3.158142 3.618328 2.481550 14 H 4.268207 3.613750 3.914690 3.943046 3.566820 11 12 13 14 11 H 0.000000 12 H 2.508157 0.000000 13 H 2.603006 2.984430 0.000000 14 H 2.893559 2.275941 1.768474 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2954313 1.4171025 1.2476821 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.3630391739 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.94D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.018405 0.016554 0.003106 Rot= 0.999978 -0.001345 0.002391 -0.006078 Ang= -0.76 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) = -2732.04344300 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001196894 -0.001206270 -0.000025651 2 6 -0.000449696 0.003086974 -0.000327546 3 6 -0.000565672 -0.002092599 -0.000365235 4 35 -0.000613141 0.001384665 0.000091723 5 6 0.000101696 0.000073357 0.002321664 6 1 0.000142404 0.000033242 0.000036165 7 1 0.000084161 0.000030185 -0.000395469 8 1 0.000100623 -0.000033230 0.000313261 9 1 0.000091453 0.000069051 0.000023764 10 1 0.000033452 0.000115153 -0.000010513 11 1 -0.000209631 -0.000242767 0.000193502 12 1 0.000164538 0.000082128 -0.001408723 13 1 0.000395618 -0.000315230 -0.001485765 14 1 -0.000472699 -0.000984659 0.001038822 ------------------------------------------------------------------- Cartesian Forces: Max 0.003086974 RMS 0.000879473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001829950 RMS 0.000711458 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 7 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00304 0.00363 0.01461 0.04065 0.04556 Eigenvalues --- 0.05292 0.05382 0.05436 0.05544 0.05599 Eigenvalues --- 0.05836 0.12363 0.13439 0.13836 0.14155 Eigenvalues --- 0.15575 0.15890 0.16061 0.16410 0.16593 Eigenvalues --- 0.17388 0.18063 0.25667 0.26768 0.29639 Eigenvalues --- 0.33129 0.34206 0.34355 0.34473 0.34602 Eigenvalues --- 0.34849 0.34997 0.35326 0.35594 0.35751 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.83574724D-04 EMin= 3.03716813D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02376005 RMS(Int)= 0.00042088 Iteration 2 RMS(Cart)= 0.00043944 RMS(Int)= 0.00007033 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00007033 Iteration 1 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000281 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89190 0.00006 0.00000 -0.00040 -0.00040 2.89150 R2 2.06501 -0.00014 0.00000 0.00001 0.00001 2.06502 R3 2.05815 0.00024 0.00000 -0.00028 -0.00028 2.05787 R4 2.06595 -0.00004 0.00000 0.00038 0.00038 2.06633 R5 2.91609 -0.00129 0.00000 -0.00413 -0.00413 2.91196 R6 2.90103 0.00105 0.00000 0.00027 0.00027 2.90130 R7 2.07103 -0.00036 0.00000 0.00013 0.00013 2.07116 R8 3.76585 -0.00025 0.00000 -0.00051 -0.00051 3.76534 R9 2.05455 -0.00012 0.00000 0.00042 0.00042 2.05497 R10 2.05170 0.00010 0.00000 0.00020 0.00020 2.05191 R11 2.06408 -0.00009 0.00000 -0.00010 -0.00010 2.06399 R12 2.06727 -0.00009 0.00000 -0.00012 -0.00012 2.06715 R13 2.06600 0.00018 0.00000 -0.00002 -0.00002 2.06598 A1 1.91055 0.00002 0.00000 0.00069 0.00069 1.91125 A2 1.94813 0.00056 0.00000 -0.00074 -0.00074 1.94740 A3 1.95003 -0.00058 0.00000 0.00003 0.00003 1.95006 A4 1.88899 -0.00018 0.00000 0.00047 0.00047 1.88946 A5 1.88271 0.00020 0.00000 -0.00055 -0.00055 1.88216 A6 1.88122 -0.00003 0.00000 0.00010 0.00010 1.88132 A7 2.03584 -0.00152 0.00000 -0.00848 -0.00860 2.02724 A8 1.92505 0.00183 0.00000 0.02568 0.02574 1.95080 A9 1.87279 0.00005 0.00000 -0.01680 -0.01687 1.85592 A10 1.89116 -0.00094 0.00000 -0.00352 -0.00351 1.88765 A11 1.85580 0.00108 0.00000 0.00195 0.00183 1.85762 A12 1.87602 -0.00048 0.00000 0.00064 0.00074 1.87676 A13 2.04581 -0.00151 0.00000 -0.00255 -0.00279 2.04302 A14 1.95386 0.00016 0.00000 -0.01327 -0.01339 1.94047 A15 1.94278 0.00024 0.00000 0.01259 0.01252 1.95531 A16 1.80610 0.00089 0.00000 -0.02089 -0.02116 1.78494 A17 1.80134 0.00030 0.00000 0.02398 0.02382 1.82516 A18 1.90154 0.00002 0.00000 0.00090 0.00097 1.90251 A19 1.93137 -0.00017 0.00000 -0.00079 -0.00079 1.93058 A20 1.93325 -0.00018 0.00000 0.00020 0.00020 1.93344 A21 1.94968 0.00053 0.00000 0.00005 0.00005 1.94974 A22 1.88428 0.00010 0.00000 0.00020 0.00020 1.88449 A23 1.87952 -0.00016 0.00000 0.00015 0.00015 1.87967 A24 1.88333 -0.00014 0.00000 0.00021 0.00021 1.88354 D1 3.12793 -0.00053 0.00000 0.00198 0.00193 3.12986 D2 0.96126 0.00037 0.00000 -0.00854 -0.00858 0.95268 D3 -1.07720 -0.00006 0.00000 -0.01345 -0.01336 -1.09056 D4 -1.06430 -0.00038 0.00000 0.00255 0.00250 -1.06179 D5 3.05222 0.00052 0.00000 -0.00796 -0.00801 3.04421 D6 1.01375 0.00009 0.00000 -0.01288 -0.01278 1.00097 D7 1.04362 -0.00043 0.00000 0.00219 0.00214 1.04575 D8 -1.12305 0.00047 0.00000 -0.00833 -0.00837 -1.13143 D9 3.12167 0.00004 0.00000 -0.01324 -0.01315 3.10852 D10 0.37699 0.00120 0.00000 0.00000 0.00001 0.37699 D11 -1.70578 0.00100 0.00000 0.04100 0.04091 -1.66487 D12 2.44441 0.00069 0.00000 0.04024 0.04029 2.48471 D13 2.56087 0.00173 0.00000 0.02530 0.02528 2.58615 D14 0.47810 0.00153 0.00000 0.06630 0.06619 0.54429 D15 -1.65489 0.00122 0.00000 0.06554 0.06557 -1.58932 D16 -1.71020 0.00127 0.00000 0.02533 0.02537 -1.68484 D17 2.49021 0.00107 0.00000 0.06633 0.06627 2.55648 D18 0.35722 0.00076 0.00000 0.06557 0.06566 0.42288 D19 -1.03288 -0.00066 0.00000 -0.00060 -0.00060 -1.03347 D20 1.05627 -0.00076 0.00000 -0.00073 -0.00073 1.05555 D21 -3.12684 -0.00070 0.00000 -0.00029 -0.00029 -3.12713 D22 3.00245 0.00066 0.00000 -0.00563 -0.00567 2.99678 D23 -1.19158 0.00057 0.00000 -0.00576 -0.00580 -1.19738 D24 0.90849 0.00062 0.00000 -0.00532 -0.00536 0.90313 D25 1.00358 0.00011 0.00000 -0.00647 -0.00642 0.99716 D26 3.09273 0.00002 0.00000 -0.00660 -0.00655 3.08618 D27 -1.09038 0.00007 0.00000 -0.00616 -0.00611 -1.09650 Item Value Threshold Converged? Maximum Force 0.002286 0.000450 NO RMS Force 0.000673 0.000300 NO Maximum Displacement 0.097798 0.001800 NO RMS Displacement 0.023781 0.001200 NO Predicted change in Energy=-2.477736D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034424 -0.052054 -0.078812 2 6 0 0.035052 0.032669 1.447377 3 6 0 1.440640 -0.072129 2.070146 4 35 0 2.988535 0.358112 0.891550 5 6 0 -0.864433 -1.015696 2.117462 6 1 0 -1.075894 0.021781 -0.401326 7 1 0 0.526731 0.753191 -0.550573 8 1 0 0.364901 -0.999794 -0.450262 9 1 0 -1.904693 -0.880815 1.813163 10 1 0 -0.558492 -2.027172 1.834782 11 1 0 -0.825227 -0.944759 3.207724 12 1 0 -0.351566 1.021557 1.719153 13 1 0 1.659737 -1.092370 2.376152 14 1 0 1.557243 0.586387 2.925580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530116 0.000000 3 C 2.606575 1.540942 0.000000 4 Br 3.201269 3.022900 1.992530 0.000000 5 C 2.537940 1.535304 2.491168 4.270313 0.000000 6 H 1.092762 2.156855 3.528447 4.278345 2.732284 7 H 1.088978 2.180070 2.895609 2.880328 3.490374 8 H 1.093456 2.185364 2.893136 3.244661 2.846880 9 H 2.786453 2.175055 3.451271 5.131081 1.092215 10 H 2.799568 2.178377 2.806086 4.377291 1.093888 11 H 3.496228 2.189582 2.681366 4.648324 1.093270 12 H 2.117994 1.096008 2.128696 3.504478 2.138243 13 H 3.159001 2.183561 1.087444 2.464477 2.538550 14 H 3.459390 2.192887 1.085822 2.497596 3.014007 6 7 8 9 10 6 H 0.000000 7 H 1.767949 0.000000 8 H 1.766890 1.763294 0.000000 9 H 2.530919 3.764179 3.207539 0.000000 10 H 3.076702 3.820739 2.670129 1.768293 0.000000 11 H 3.744633 4.340002 3.847115 1.764691 1.768540 12 H 2.453699 2.448486 3.050500 2.457653 3.057930 13 H 4.054553 3.640813 3.110272 3.614814 2.467282 14 H 4.280245 3.629521 3.915861 3.921117 3.535091 11 12 13 14 11 H 0.000000 12 H 2.511293 0.000000 13 H 2.624567 2.990932 0.000000 14 H 2.846081 2.299650 1.769350 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2926692 1.4226322 1.2501751 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.7087319477 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.01D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.014505 0.000705 -0.000593 Rot= 0.999995 0.000378 -0.000379 -0.003181 Ang= 0.37 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04368804 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000399403 -0.004180359 0.000256350 2 6 0.000514983 0.007806004 0.000238881 3 6 0.000069041 -0.006713712 -0.001429904 4 35 -0.000165423 0.003114239 0.000926292 5 6 0.000011585 0.000063739 -0.000021637 6 1 0.000019237 0.000006701 -0.000002835 7 1 -0.000012518 0.000007833 -0.000023033 8 1 0.000016802 -0.000008972 0.000008901 9 1 -0.000014297 -0.000025618 0.000011120 10 1 -0.000016405 -0.000018027 0.000007132 11 1 -0.000008543 -0.000015428 0.000013453 12 1 -0.000028518 0.000023435 -0.000002176 13 1 0.000006632 -0.000019772 0.000007477 14 1 0.000006827 -0.000040064 0.000009980 ------------------------------------------------------------------- Cartesian Forces: Max 0.007806004 RMS 0.001803936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004076137 RMS 0.000833135 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 7 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.45D-04 DEPred=-2.48D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 1.0163D+00 4.7750D-01 Trust test= 9.89D-01 RLast= 1.59D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00304 0.00363 0.01494 0.04007 0.04605 Eigenvalues --- 0.05255 0.05379 0.05428 0.05538 0.05600 Eigenvalues --- 0.05833 0.12384 0.13420 0.13818 0.14136 Eigenvalues --- 0.15559 0.15886 0.16037 0.16396 0.16599 Eigenvalues --- 0.17358 0.18088 0.25660 0.26773 0.29608 Eigenvalues --- 0.33077 0.34208 0.34355 0.34471 0.34601 Eigenvalues --- 0.34848 0.35001 0.35325 0.35555 0.35753 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.93450845D-07 EMin= 3.03674732D-03 Quartic linear search produced a step of 0.01145. Iteration 1 RMS(Cart)= 0.00071919 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000082 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89150 0.00001 -0.00000 0.00007 0.00007 2.89157 R2 2.06502 -0.00002 0.00000 -0.00004 -0.00004 2.06498 R3 2.05787 0.00001 -0.00000 0.00002 0.00002 2.05789 R4 2.06633 0.00001 0.00000 0.00002 0.00003 2.06636 R5 2.91196 -0.00002 -0.00005 -0.00005 -0.00010 2.91186 R6 2.90130 0.00002 0.00000 -0.00004 -0.00004 2.90126 R7 2.07116 0.00003 0.00000 0.00011 0.00011 2.07127 R8 3.76534 -0.00000 -0.00001 -0.00005 -0.00006 3.76528 R9 2.05497 0.00002 0.00000 0.00009 0.00009 2.05506 R10 2.05191 -0.00002 0.00000 -0.00006 -0.00005 2.05185 R11 2.06399 0.00001 -0.00000 0.00003 0.00003 2.06402 R12 2.06715 0.00001 -0.00000 0.00004 0.00004 2.06719 R13 2.06598 0.00001 -0.00000 0.00003 0.00003 2.06601 A1 1.91125 0.00001 0.00001 0.00008 0.00009 1.91134 A2 1.94740 0.00003 -0.00001 0.00013 0.00012 1.94751 A3 1.95006 -0.00003 0.00000 -0.00014 -0.00014 1.94992 A4 1.88946 -0.00002 0.00001 -0.00016 -0.00015 1.88931 A5 1.88216 0.00001 -0.00001 0.00007 0.00006 1.88222 A6 1.88132 -0.00000 0.00000 0.00002 0.00002 1.88134 A7 2.02724 0.00040 -0.00010 -0.00043 -0.00053 2.02671 A8 1.95080 -0.00154 0.00029 -0.00007 0.00023 1.95102 A9 1.85592 0.00116 -0.00019 0.00015 -0.00005 1.85587 A10 1.88765 0.00008 -0.00004 0.00023 0.00019 1.88784 A11 1.85762 0.00002 0.00002 0.00026 0.00028 1.85790 A12 1.87676 -0.00006 0.00001 -0.00010 -0.00009 1.87667 A13 2.04302 0.00002 -0.00003 0.00032 0.00029 2.04331 A14 1.94047 0.00084 -0.00015 -0.00012 -0.00028 1.94020 A15 1.95531 -0.00082 0.00014 0.00008 0.00023 1.95553 A16 1.78494 0.00144 -0.00024 -0.00001 -0.00026 1.78468 A17 1.82516 -0.00140 0.00027 -0.00001 0.00026 1.82542 A18 1.90251 -0.00001 0.00001 -0.00030 -0.00028 1.90222 A19 1.93058 0.00004 -0.00001 0.00023 0.00022 1.93080 A20 1.93344 0.00002 0.00000 0.00020 0.00020 1.93365 A21 1.94974 0.00001 0.00000 0.00007 0.00007 1.94980 A22 1.88449 -0.00003 0.00000 -0.00022 -0.00021 1.88427 A23 1.87967 -0.00002 0.00000 -0.00012 -0.00012 1.87955 A24 1.88354 -0.00002 0.00000 -0.00019 -0.00019 1.88336 D1 3.12986 -0.00067 0.00002 -0.00136 -0.00134 3.12853 D2 0.95268 0.00023 -0.00010 -0.00126 -0.00136 0.95133 D3 -1.09056 0.00043 -0.00015 -0.00119 -0.00134 -1.09190 D4 -1.06179 -0.00067 0.00003 -0.00142 -0.00139 -1.06318 D5 3.04421 0.00023 -0.00009 -0.00132 -0.00141 3.04280 D6 1.00097 0.00043 -0.00015 -0.00125 -0.00139 0.99958 D7 1.04575 -0.00067 0.00002 -0.00141 -0.00138 1.04437 D8 -1.13143 0.00023 -0.00010 -0.00131 -0.00140 -1.13283 D9 3.10852 0.00043 -0.00015 -0.00124 -0.00139 3.10713 D10 0.37699 0.00408 0.00000 0.00000 -0.00000 0.37699 D11 -1.66487 0.00151 0.00047 -0.00011 0.00036 -1.66452 D12 2.48471 0.00150 0.00046 0.00030 0.00076 2.48547 D13 2.58615 0.00237 0.00029 -0.00023 0.00005 2.58621 D14 0.54429 -0.00020 0.00076 -0.00035 0.00041 0.54470 D15 -1.58932 -0.00020 0.00075 0.00007 0.00082 -1.58850 D16 -1.68484 0.00235 0.00029 -0.00011 0.00018 -1.68466 D17 2.55648 -0.00022 0.00076 -0.00022 0.00054 2.55702 D18 0.42288 -0.00022 0.00075 0.00019 0.00095 0.42382 D19 -1.03347 -0.00036 -0.00001 -0.00055 -0.00056 -1.03403 D20 1.05555 -0.00036 -0.00001 -0.00054 -0.00055 1.05500 D21 -3.12713 -0.00036 -0.00000 -0.00060 -0.00060 -3.12773 D22 2.99678 0.00020 -0.00006 -0.00011 -0.00018 2.99661 D23 -1.19738 0.00020 -0.00007 -0.00010 -0.00017 -1.19755 D24 0.90313 0.00020 -0.00006 -0.00016 -0.00022 0.90291 D25 0.99716 0.00016 -0.00007 -0.00047 -0.00055 0.99661 D26 3.08618 0.00016 -0.00008 -0.00046 -0.00054 3.08564 D27 -1.09650 0.00016 -0.00007 -0.00052 -0.00059 -1.09709 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003246 0.001800 NO RMS Displacement 0.000719 0.001200 YES Predicted change in Energy=-1.127321D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034133 -0.052043 -0.078777 2 6 0 0.034915 0.032746 1.447462 3 6 0 1.440609 -0.072089 2.069857 4 35 0 2.988556 0.358017 0.891331 5 6 0 -0.864659 -1.015452 2.117640 6 1 0 -1.075587 0.020391 -0.401595 7 1 0 0.525966 0.753956 -0.550525 8 1 0 0.366618 -0.999277 -0.450023 9 1 0 -1.905040 -0.880457 1.813746 10 1 0 -0.559199 -2.027077 1.834896 11 1 0 -0.825178 -0.944734 3.207922 12 1 0 -0.351814 1.021706 1.719054 13 1 0 1.659635 -1.092539 2.375386 14 1 0 1.557420 0.585759 2.925741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530151 0.000000 3 C 2.606126 1.540890 0.000000 4 Br 3.200923 3.023091 1.992500 0.000000 5 C 2.538145 1.535282 2.491280 4.270540 0.000000 6 H 1.092742 2.156937 3.528154 4.278190 2.732034 7 H 1.088987 2.180190 2.895743 2.880984 3.490523 8 H 1.093470 2.185302 2.891873 3.242844 2.847665 9 H 2.787150 2.175207 3.451437 5.131466 1.092231 10 H 2.799750 2.178519 2.806496 4.377848 1.093908 11 H 3.496433 2.189622 2.681509 4.648475 1.093287 12 H 2.118031 1.096067 2.128903 3.504808 2.138199 13 H 3.158227 2.183352 1.087492 2.464257 2.538590 14 H 3.459330 2.192979 1.085793 2.497767 3.013863 6 7 8 9 10 6 H 0.000000 7 H 1.767843 0.000000 8 H 1.766925 1.763326 0.000000 9 H 2.531255 3.764422 3.209236 0.000000 10 H 3.075821 3.821252 2.671023 1.768184 0.000000 11 H 3.744701 4.340169 3.847586 1.764642 1.768450 12 H 2.454309 2.448097 3.050477 2.457580 3.058024 13 H 4.053601 3.640839 3.108621 3.614876 2.467532 14 H 4.280600 3.629961 3.914860 3.921090 3.535100 11 12 13 14 11 H 0.000000 12 H 2.511511 0.000000 13 H 2.624740 2.991108 0.000000 14 H 2.845840 2.300286 1.769187 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2937783 1.4225686 1.2501516 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.7098783546 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.01D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000086 0.000007 -0.000080 Rot= 1.000000 0.000023 -0.000021 0.000024 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) = -2732.04368816 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000431301 -0.004206139 0.000257232 2 6 0.000517863 0.007886844 0.000172554 3 6 0.000071266 -0.006822513 -0.001360293 4 35 -0.000176215 0.003138891 0.000925787 5 6 0.000003580 0.000008013 -0.000005974 6 1 0.000002115 0.000001756 -0.000004213 7 1 0.000000882 0.000000269 -0.000004426 8 1 0.000002755 0.000001580 0.000001396 9 1 0.000001257 -0.000001759 0.000000450 10 1 0.000000694 -0.000003265 -0.000001357 11 1 -0.000001595 -0.000000686 0.000004842 12 1 -0.000000600 -0.000004884 0.000002325 13 1 -0.000001422 0.000000591 0.000004301 14 1 0.000010721 0.000001303 0.000007376 ------------------------------------------------------------------- Cartesian Forces: Max 0.007886844 RMS 0.001823050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004110464 RMS 0.000839899 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 7 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.15D-07 DEPred=-1.13D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.80D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00302 0.00363 0.01509 0.03943 0.04579 Eigenvalues --- 0.05294 0.05364 0.05426 0.05535 0.05599 Eigenvalues --- 0.05823 0.12294 0.13482 0.13797 0.14232 Eigenvalues --- 0.15424 0.15804 0.15947 0.16175 0.16703 Eigenvalues --- 0.17526 0.18106 0.25591 0.26910 0.29673 Eigenvalues --- 0.33073 0.34249 0.34350 0.34440 0.34651 Eigenvalues --- 0.34849 0.35032 0.35316 0.35501 0.35842 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.89880048D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99956 0.00044 Iteration 1 RMS(Cart)= 0.00005274 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89157 0.00000 -0.00000 0.00001 0.00001 2.89157 R2 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R3 2.05789 0.00000 -0.00000 0.00001 0.00001 2.05789 R4 2.06636 -0.00000 -0.00000 -0.00000 -0.00000 2.06636 R5 2.91186 -0.00001 0.00000 -0.00003 -0.00003 2.91183 R6 2.90126 -0.00000 0.00000 -0.00001 -0.00001 2.90125 R7 2.07127 -0.00000 -0.00000 -0.00001 -0.00001 2.07126 R8 3.76528 -0.00001 0.00000 -0.00004 -0.00004 3.76524 R9 2.05506 0.00000 -0.00000 0.00000 0.00000 2.05506 R10 2.05185 0.00001 0.00000 0.00002 0.00002 2.05187 R11 2.06402 -0.00000 -0.00000 -0.00000 -0.00000 2.06401 R12 2.06719 0.00000 -0.00000 0.00001 0.00001 2.06720 R13 2.06601 0.00001 -0.00000 0.00002 0.00002 2.06603 A1 1.91134 0.00000 -0.00000 0.00004 0.00004 1.91138 A2 1.94751 0.00000 -0.00000 0.00003 0.00003 1.94755 A3 1.94992 -0.00000 0.00000 -0.00003 -0.00003 1.94989 A4 1.88931 -0.00000 0.00000 -0.00003 -0.00003 1.88928 A5 1.88222 0.00000 -0.00000 0.00002 0.00002 1.88224 A6 1.88134 -0.00000 -0.00000 -0.00002 -0.00002 1.88132 A7 2.02671 0.00047 0.00000 0.00002 0.00002 2.02673 A8 1.95102 -0.00158 -0.00000 -0.00002 -0.00002 1.95100 A9 1.85587 0.00116 0.00000 0.00005 0.00005 1.85592 A10 1.88784 0.00005 -0.00000 -0.00005 -0.00005 1.88778 A11 1.85790 -0.00000 -0.00000 0.00002 0.00002 1.85792 A12 1.87667 -0.00004 0.00000 -0.00001 -0.00001 1.87665 A13 2.04331 -0.00001 -0.00000 0.00001 0.00001 2.04332 A14 1.94020 0.00086 0.00000 -0.00003 -0.00003 1.94017 A15 1.95553 -0.00083 -0.00000 0.00009 0.00010 1.95563 A16 1.78468 0.00147 0.00000 0.00001 0.00001 1.78469 A17 1.82542 -0.00139 -0.00000 -0.00005 -0.00005 1.82537 A18 1.90222 0.00000 0.00000 -0.00005 -0.00005 1.90217 A19 1.93080 0.00000 -0.00000 0.00003 0.00003 1.93083 A20 1.93365 -0.00000 -0.00000 -0.00001 -0.00001 1.93364 A21 1.94980 0.00000 -0.00000 0.00002 0.00002 1.94982 A22 1.88427 -0.00000 0.00000 -0.00001 -0.00001 1.88426 A23 1.87955 -0.00000 0.00000 -0.00001 -0.00001 1.87954 A24 1.88336 -0.00000 0.00000 -0.00001 -0.00001 1.88335 D1 3.12853 -0.00067 0.00000 -0.00004 -0.00004 3.12848 D2 0.95133 0.00024 0.00000 0.00003 0.00003 0.95135 D3 -1.09190 0.00043 0.00000 0.00002 0.00002 -1.09187 D4 -1.06318 -0.00067 0.00000 -0.00004 -0.00004 -1.06322 D5 3.04280 0.00024 0.00000 0.00004 0.00004 3.04284 D6 0.99958 0.00043 0.00000 0.00003 0.00003 0.99961 D7 1.04437 -0.00068 0.00000 -0.00007 -0.00007 1.04430 D8 -1.13283 0.00024 0.00000 0.00000 0.00000 -1.13282 D9 3.10713 0.00043 0.00000 0.00000 0.00000 3.10713 D10 0.37699 0.00411 0.00000 0.00000 0.00000 0.37699 D11 -1.66452 0.00153 -0.00000 0.00000 0.00000 -1.66451 D12 2.48547 0.00150 -0.00000 0.00002 0.00002 2.48549 D13 2.58621 0.00238 -0.00000 -0.00005 -0.00005 2.58615 D14 0.54470 -0.00020 -0.00000 -0.00005 -0.00005 0.54465 D15 -1.58850 -0.00023 -0.00000 -0.00003 -0.00003 -1.58853 D16 -1.68466 0.00236 -0.00000 -0.00008 -0.00008 -1.68474 D17 2.55702 -0.00022 -0.00000 -0.00008 -0.00008 2.55694 D18 0.42382 -0.00025 -0.00000 -0.00006 -0.00006 0.42376 D19 -1.03403 -0.00034 0.00000 -0.00003 -0.00003 -1.03406 D20 1.05500 -0.00034 0.00000 -0.00004 -0.00004 1.05496 D21 -3.12773 -0.00034 0.00000 -0.00005 -0.00005 -3.12778 D22 2.99661 0.00018 0.00000 -0.00001 -0.00001 2.99660 D23 -1.19755 0.00018 0.00000 -0.00001 -0.00001 -1.19756 D24 0.90291 0.00018 0.00000 -0.00002 -0.00002 0.90289 D25 0.99661 0.00017 0.00000 0.00001 0.00001 0.99662 D26 3.08564 0.00017 0.00000 0.00000 0.00000 3.08564 D27 -1.09709 0.00017 0.00000 -0.00001 -0.00001 -1.09709 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000180 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-1.078337D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5302 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,7) 1.089 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5409 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5353 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0961 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9925 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0875 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0858 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0922 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0939 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.5117 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.5843 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.7222 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.2493 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.8434 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.793 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.1219 -DE/DX = 0.0005 ! ! A8 A(1,2,5) 111.7853 -DE/DX = -0.0016 ! ! A9 A(1,2,12) 106.3336 -DE/DX = 0.0012 ! ! A10 A(3,2,5) 108.1651 -DE/DX = 0.0001 ! ! A11 A(3,2,12) 106.4499 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.525 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.0731 -DE/DX = 0.0 ! ! A14 A(2,3,13) 111.165 -DE/DX = 0.0009 ! ! A15 A(2,3,14) 112.0437 -DE/DX = -0.0008 ! ! A16 A(4,3,13) 102.2549 -DE/DX = 0.0015 ! ! A17 A(4,3,14) 104.5886 -DE/DX = -0.0014 ! ! A18 A(13,3,14) 108.9893 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.6269 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.7899 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.7154 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.9608 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.6903 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9084 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.2513 -DE/DX = -0.0007 ! ! D2 D(6,1,2,5) 54.507 -DE/DX = 0.0002 ! ! D3 D(6,1,2,12) -62.5611 -DE/DX = 0.0004 ! ! D4 D(7,1,2,3) -60.916 -DE/DX = -0.0007 ! ! D5 D(7,1,2,5) 174.3397 -DE/DX = 0.0002 ! ! D6 D(7,1,2,12) 57.2717 -DE/DX = 0.0004 ! ! D7 D(8,1,2,3) 59.838 -DE/DX = -0.0007 ! ! D8 D(8,1,2,5) -64.9063 -DE/DX = 0.0002 ! ! D9 D(8,1,2,12) 178.0256 -DE/DX = 0.0004 ! ! D10 D(1,2,3,4) 21.6001 -DE/DX = 0.0041 ! ! D11 D(1,2,3,13) -95.3697 -DE/DX = 0.0015 ! ! D12 D(1,2,3,14) 142.4071 -DE/DX = 0.0015 ! ! D13 D(5,2,3,4) 148.1787 -DE/DX = 0.0024 ! ! D14 D(5,2,3,13) 31.2089 -DE/DX = -0.0002 ! ! D15 D(5,2,3,14) -91.0143 -DE/DX = -0.0002 ! ! D16 D(12,2,3,4) -96.5236 -DE/DX = 0.0024 ! ! D17 D(12,2,3,13) 146.5065 -DE/DX = -0.0002 ! ! D18 D(12,2,3,14) 24.2833 -DE/DX = -0.0002 ! ! D19 D(1,2,5,9) -59.2457 -DE/DX = -0.0003 ! ! D20 D(1,2,5,10) 60.4468 -DE/DX = -0.0003 ! ! D21 D(1,2,5,11) -179.2058 -DE/DX = -0.0003 ! ! D22 D(3,2,5,9) 171.693 -DE/DX = 0.0002 ! ! D23 D(3,2,5,10) -68.6145 -DE/DX = 0.0002 ! ! D24 D(3,2,5,11) 51.7329 -DE/DX = 0.0002 ! ! D25 D(12,2,5,9) 57.1015 -DE/DX = 0.0002 ! ! D26 D(12,2,5,10) 176.794 -DE/DX = 0.0002 ! ! D27 D(12,2,5,11) -62.8586 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00767442 RMS(Int)= 0.00621263 Iteration 2 RMS(Cart)= 0.00008420 RMS(Int)= 0.00621245 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00621245 Iteration 1 RMS(Cart)= 0.00480363 RMS(Int)= 0.00388692 Iteration 2 RMS(Cart)= 0.00300646 RMS(Int)= 0.00431809 Iteration 3 RMS(Cart)= 0.00188131 RMS(Int)= 0.00494554 Iteration 4 RMS(Cart)= 0.00117711 RMS(Int)= 0.00543171 Iteration 5 RMS(Cart)= 0.00073644 RMS(Int)= 0.00576291 Iteration 6 RMS(Cart)= 0.00046072 RMS(Int)= 0.00597882 Iteration 7 RMS(Cart)= 0.00028822 RMS(Int)= 0.00611692 Iteration 8 RMS(Cart)= 0.00018031 RMS(Int)= 0.00620441 Iteration 9 RMS(Cart)= 0.00011279 RMS(Int)= 0.00625955 Iteration 10 RMS(Cart)= 0.00007056 RMS(Int)= 0.00629420 Iteration 11 RMS(Cart)= 0.00004414 RMS(Int)= 0.00631594 Iteration 12 RMS(Cart)= 0.00002761 RMS(Int)= 0.00632956 Iteration 13 RMS(Cart)= 0.00001727 RMS(Int)= 0.00633809 Iteration 14 RMS(Cart)= 0.00001081 RMS(Int)= 0.00634343 Iteration 15 RMS(Cart)= 0.00000676 RMS(Int)= 0.00634677 Iteration 16 RMS(Cart)= 0.00000423 RMS(Int)= 0.00634886 Iteration 17 RMS(Cart)= 0.00000265 RMS(Int)= 0.00635017 Iteration 18 RMS(Cart)= 0.00000165 RMS(Int)= 0.00635098 Iteration 19 RMS(Cart)= 0.00000104 RMS(Int)= 0.00635150 Iteration 20 RMS(Cart)= 0.00000065 RMS(Int)= 0.00635182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041801 -0.064149 -0.075730 2 6 0 0.043267 0.039696 1.448544 3 6 0 1.448324 -0.082507 2.069193 4 35 0 2.995739 0.408294 0.913785 5 6 0 -0.865232 -1.007619 2.107974 6 1 0 -1.085765 0.013275 -0.389162 7 1 0 0.520523 0.730738 -0.563460 8 1 0 0.347004 -1.019588 -0.438588 9 1 0 -1.904018 -0.862424 1.803318 10 1 0 -0.566619 -2.018991 1.817084 11 1 0 -0.827345 -0.946598 3.198911 12 1 0 -0.335530 1.028867 1.730360 13 1 0 1.670853 -1.102991 2.372073 14 1 0 1.558710 0.572903 2.927812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530173 0.000000 3 C 2.611801 1.540885 0.000000 4 Br 3.229395 3.023065 1.992573 0.000000 5 C 2.517287 1.535280 2.491963 4.282288 0.000000 6 H 1.092746 2.156982 3.531896 4.302602 2.706759 7 H 1.089006 2.180245 2.907412 2.900503 3.475451 8 H 1.093480 2.185315 2.894822 3.299023 2.820396 9 H 2.763316 2.175224 3.452124 5.139417 1.092233 10 H 2.771206 2.178525 2.805980 4.404322 1.093919 11 H 3.481245 2.189640 2.683577 4.655481 1.093299 12 H 2.131413 1.096069 2.128872 3.485578 2.137862 13 H 3.162928 2.192641 1.087494 2.483125 2.551582 14 H 3.462476 2.183830 1.085805 2.479607 3.007604 6 7 8 9 10 6 H 0.000000 7 H 1.767850 0.000000 8 H 1.766940 1.763332 0.000000 9 H 2.498671 3.744088 3.180871 0.000000 10 H 3.044197 3.796034 2.630887 1.768184 0.000000 11 H 3.723225 4.334240 3.823064 1.764650 1.768460 12 H 2.467113 2.466437 3.060449 2.458141 3.057836 13 H 4.058252 3.647351 3.107948 3.627817 2.480594 14 H 4.278872 3.645782 3.916236 3.913456 3.531098 11 12 13 14 11 H 0.000000 12 H 2.510177 0.000000 13 H 2.636117 2.997029 0.000000 14 H 2.841766 2.286907 1.769192 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3555856 1.4117578 1.2420199 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.2341304443 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.01D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.020555 0.016903 0.003859 Rot= 0.999978 -0.001384 0.002731 -0.005952 Ang= -0.77 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) = -2732.04415915 A.U. after 9 cycles NFock= 9 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001159979 -0.001545935 0.000047970 2 6 -0.000411086 0.003682362 -0.000296452 3 6 -0.000543922 -0.002655519 -0.000504941 4 35 -0.000704366 0.001597293 0.000209819 5 6 0.000113020 0.000092890 0.002305239 6 1 0.000149541 0.000040951 0.000027120 7 1 0.000111721 0.000046992 -0.000407594 8 1 0.000090655 -0.000030812 0.000317492 9 1 0.000094441 0.000065474 0.000017913 10 1 0.000032122 0.000110688 -0.000012661 11 1 -0.000213769 -0.000236560 0.000192997 12 1 0.000192335 0.000069172 -0.001396980 13 1 0.000400518 -0.000215947 -0.001487489 14 1 -0.000471190 -0.001021049 0.000987568 ------------------------------------------------------------------- Cartesian Forces: Max 0.003682362 RMS 0.000984624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001899414 RMS 0.000743204 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 8 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00302 0.00363 0.01509 0.03988 0.04536 Eigenvalues --- 0.05316 0.05375 0.05436 0.05541 0.05599 Eigenvalues --- 0.05826 0.12275 0.13466 0.13823 0.14250 Eigenvalues --- 0.15396 0.15824 0.15952 0.16190 0.16704 Eigenvalues --- 0.17495 0.18088 0.25578 0.26898 0.29682 Eigenvalues --- 0.33092 0.34249 0.34350 0.34441 0.34652 Eigenvalues --- 0.34850 0.35030 0.35317 0.35510 0.35840 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.74506128D-04 EMin= 3.02173740D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02332898 RMS(Int)= 0.00040969 Iteration 2 RMS(Cart)= 0.00042472 RMS(Int)= 0.00006904 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00006904 Iteration 1 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000200 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89161 0.00003 0.00000 -0.00024 -0.00024 2.89136 R2 2.06499 -0.00015 0.00000 -0.00004 -0.00004 2.06495 R3 2.05792 0.00027 0.00000 -0.00004 -0.00004 2.05788 R4 2.06638 -0.00005 0.00000 0.00031 0.00031 2.06669 R5 2.91185 -0.00134 0.00000 -0.00470 -0.00470 2.90715 R6 2.90126 0.00104 0.00000 -0.00006 -0.00006 2.90120 R7 2.07127 -0.00036 0.00000 -0.00009 -0.00009 2.07118 R8 3.76542 -0.00027 0.00000 -0.00152 -0.00152 3.76389 R9 2.05507 -0.00013 0.00000 0.00046 0.00046 2.05553 R10 2.05187 0.00012 0.00000 0.00061 0.00061 2.05249 R11 2.06402 -0.00009 0.00000 -0.00018 -0.00018 2.06384 R12 2.06721 -0.00009 0.00000 0.00019 0.00019 2.06740 R13 2.06604 0.00017 0.00000 0.00036 0.00036 2.06640 A1 1.91137 0.00003 0.00000 0.00170 0.00170 1.91307 A2 1.94754 0.00055 0.00000 0.00019 0.00019 1.94773 A3 1.94990 -0.00058 0.00000 -0.00088 -0.00088 1.94902 A4 1.88929 -0.00018 0.00000 -0.00042 -0.00042 1.88887 A5 1.88223 0.00020 0.00000 -0.00020 -0.00019 1.88203 A6 1.88132 -0.00002 0.00000 -0.00043 -0.00043 1.88088 A7 2.03370 -0.00155 0.00000 -0.00847 -0.00857 2.02513 A8 1.92695 0.00171 0.00000 0.02510 0.02515 1.95209 A9 1.87356 0.00016 0.00000 -0.01525 -0.01532 1.85824 A10 1.88860 -0.00087 0.00000 -0.00425 -0.00424 1.88436 A11 1.85786 0.00107 0.00000 0.00194 0.00183 1.85970 A12 1.87622 -0.00049 0.00000 0.00050 0.00059 1.87680 A13 2.04322 -0.00166 0.00000 -0.00297 -0.00321 2.04000 A14 1.95324 0.00026 0.00000 -0.01365 -0.01376 1.93947 A15 1.94265 0.00018 0.00000 0.01456 0.01450 1.95715 A16 1.80670 0.00104 0.00000 -0.02029 -0.02056 1.78614 A17 1.80380 0.00025 0.00000 0.02274 0.02256 1.82636 A18 1.90221 0.00002 0.00000 0.00009 0.00017 1.90239 A19 1.93083 -0.00017 0.00000 -0.00008 -0.00008 1.93075 A20 1.93365 -0.00017 0.00000 0.00013 0.00013 1.93378 A21 1.94982 0.00053 0.00000 0.00055 0.00055 1.95036 A22 1.88425 0.00010 0.00000 -0.00031 -0.00031 1.88394 A23 1.87954 -0.00015 0.00000 -0.00021 -0.00021 1.87934 A24 1.88334 -0.00014 0.00000 -0.00012 -0.00012 1.88322 D1 3.11811 -0.00055 0.00000 0.00226 0.00221 3.12032 D2 0.95501 0.00039 0.00000 -0.00667 -0.00671 0.94830 D3 -1.08515 -0.00004 0.00000 -0.01201 -0.01193 -1.09709 D4 -1.07359 -0.00040 0.00000 0.00297 0.00293 -1.07066 D5 3.04649 0.00054 0.00000 -0.00595 -0.00599 3.04051 D6 1.00633 0.00011 0.00000 -0.01130 -0.01121 0.99512 D7 1.03394 -0.00046 0.00000 0.00194 0.00189 1.03583 D8 -1.12916 0.00049 0.00000 -0.00699 -0.00702 -1.13619 D9 3.11386 0.00006 0.00000 -0.01233 -0.01225 3.10162 D10 0.43982 0.00149 0.00000 0.00000 0.00001 0.43983 D11 -1.64131 0.00111 0.00000 0.04065 0.04055 -1.60076 D12 2.50856 0.00077 0.00000 0.03977 0.03983 2.54839 D13 2.62248 0.00190 0.00000 0.02386 0.02385 2.64633 D14 0.54135 0.00152 0.00000 0.06450 0.06439 0.60574 D15 -1.59197 0.00118 0.00000 0.06363 0.06367 -1.52830 D16 -1.64856 0.00145 0.00000 0.02337 0.02341 -1.62515 D17 2.55350 0.00107 0.00000 0.06401 0.06395 2.61745 D18 0.42018 0.00073 0.00000 0.06314 0.06323 0.48341 D19 -1.03933 -0.00071 0.00000 -0.00097 -0.00097 -1.04030 D20 1.04969 -0.00081 0.00000 -0.00132 -0.00133 1.04837 D21 -3.13304 -0.00075 0.00000 -0.00102 -0.00102 -3.13407 D22 2.99929 0.00070 0.00000 -0.00495 -0.00498 2.99431 D23 -1.19487 0.00060 0.00000 -0.00530 -0.00533 -1.20021 D24 0.90558 0.00066 0.00000 -0.00500 -0.00503 0.90055 D25 0.99918 0.00013 0.00000 -0.00535 -0.00531 0.99388 D26 3.08821 0.00003 0.00000 -0.00570 -0.00566 3.08255 D27 -1.09453 0.00009 0.00000 -0.00540 -0.00536 -1.09989 Item Value Threshold Converged? Maximum Force 0.002278 0.000450 NO RMS Force 0.000683 0.000300 NO Maximum Displacement 0.096972 0.001800 NO RMS Displacement 0.023348 0.001200 NO Predicted change in Energy=-2.423137D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031514 -0.063600 -0.081136 2 6 0 0.037297 0.033701 1.444260 3 6 0 1.440005 -0.080900 2.065500 4 35 0 2.980735 0.429700 0.911129 5 6 0 -0.867947 -1.003168 2.124280 6 1 0 -1.072115 0.008649 -0.406668 7 1 0 0.531340 0.736490 -0.559612 8 1 0 0.367468 -1.015205 -0.443515 9 1 0 -1.908415 -0.861132 1.824254 10 1 0 -0.572512 -2.019014 1.845617 11 1 0 -0.823319 -0.927209 3.214216 12 1 0 -0.341514 1.027351 1.709633 13 1 0 1.672607 -1.112363 2.320757 14 1 0 1.545994 0.535606 2.953398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530044 0.000000 3 C 2.602636 1.538397 0.000000 4 Br 3.209606 3.017428 1.991766 0.000000 5 C 2.538950 1.535249 2.486096 4.282195 0.000000 6 H 1.092722 2.158090 3.525674 4.282460 2.733341 7 H 1.088984 2.180250 2.895689 2.873453 3.491087 8 H 1.093644 2.184699 2.884167 3.279020 2.849556 9 H 2.790937 2.175067 3.446575 5.138466 1.092137 10 H 2.797982 2.178668 2.802653 4.415318 1.094020 11 H 3.497445 2.190149 2.675523 4.649326 1.093490 12 H 2.119700 1.096021 2.128068 3.468737 2.138240 13 H 3.126183 2.180814 1.087739 2.464997 2.550479 14 H 3.472172 2.192162 1.086129 2.498111 2.980331 6 7 8 9 10 6 H 0.000000 7 H 1.767544 0.000000 8 H 1.766928 1.763170 0.000000 9 H 2.536322 3.766645 3.216545 0.000000 10 H 3.071450 3.820526 2.670453 1.767988 0.000000 11 H 3.748136 4.341056 3.847689 1.764594 1.768617 12 H 2.459728 2.448662 3.051351 2.456560 3.058136 13 H 4.028525 3.607946 3.058435 3.623996 2.467455 14 H 4.292112 3.662119 3.915732 3.893429 3.498762 11 12 13 14 11 H 0.000000 12 H 2.513207 0.000000 13 H 2.657480 3.001422 0.000000 14 H 2.796695 2.313321 1.769766 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3479510 1.4186182 1.2456833 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.6596702927 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.08D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.015656 0.000020 -0.000207 Rot= 0.999995 0.000439 -0.000299 -0.003072 Ang= 0.36 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04439809 A.U. after 9 cycles NFock= 9 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000302833 -0.004323070 0.000290687 2 6 0.000424355 0.008257684 0.000431884 3 6 0.000404139 -0.007099824 -0.001647811 4 35 -0.000105760 0.003283758 0.001002259 5 6 -0.000108612 -0.000185011 0.000103654 6 1 -0.000014274 -0.000044027 0.000083844 7 1 0.000008436 0.000005533 0.000079102 8 1 -0.000021919 -0.000042063 -0.000022672 9 1 -0.000035115 0.000016901 -0.000029758 10 1 -0.000027606 0.000063443 0.000031547 11 1 0.000015306 0.000018473 -0.000120693 12 1 -0.000037132 0.000110343 -0.000076452 13 1 0.000022229 -0.000012674 0.000001263 14 1 -0.000221213 -0.000049467 -0.000126854 ------------------------------------------------------------------- Cartesian Forces: Max 0.008257684 RMS 0.001906704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004313443 RMS 0.000885415 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 8 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.39D-04 DEPred=-2.42D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 1.0163D+00 4.6189D-01 Trust test= 9.86D-01 RLast= 1.54D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00302 0.00363 0.01527 0.03966 0.04598 Eigenvalues --- 0.05289 0.05363 0.05422 0.05530 0.05595 Eigenvalues --- 0.05822 0.12308 0.13471 0.13760 0.14216 Eigenvalues --- 0.15505 0.15793 0.15972 0.16115 0.16806 Eigenvalues --- 0.17413 0.18178 0.25514 0.26854 0.29634 Eigenvalues --- 0.33026 0.34253 0.34350 0.34446 0.34646 Eigenvalues --- 0.34846 0.35036 0.35308 0.35497 0.35866 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.85891157D-06 EMin= 3.02303369D-03 Quartic linear search produced a step of 0.00492. Iteration 1 RMS(Cart)= 0.00128026 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000055 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89136 -0.00014 -0.00000 -0.00039 -0.00039 2.89097 R2 2.06495 -0.00001 -0.00000 -0.00001 -0.00001 2.06493 R3 2.05788 -0.00003 -0.00000 -0.00007 -0.00007 2.05781 R4 2.06669 0.00004 0.00000 0.00010 0.00010 2.06679 R5 2.90715 0.00007 -0.00002 0.00023 0.00021 2.90735 R6 2.90120 0.00014 -0.00000 0.00040 0.00040 2.90160 R7 2.07118 0.00009 -0.00000 0.00027 0.00027 2.07145 R8 3.76389 0.00018 -0.00001 0.00114 0.00113 3.76502 R9 2.05553 0.00002 0.00000 0.00005 0.00005 2.05558 R10 2.05249 -0.00015 0.00000 -0.00038 -0.00038 2.05211 R11 2.06384 0.00004 -0.00000 0.00008 0.00008 2.06392 R12 2.06740 -0.00007 0.00000 -0.00026 -0.00026 2.06714 R13 2.06640 -0.00012 0.00000 -0.00036 -0.00036 2.06604 A1 1.91307 -0.00011 0.00001 -0.00074 -0.00074 1.91233 A2 1.94773 -0.00008 0.00000 -0.00057 -0.00057 1.94717 A3 1.94902 0.00006 -0.00000 0.00055 0.00054 1.94956 A4 1.88887 0.00010 -0.00000 0.00060 0.00060 1.88947 A5 1.88203 0.00001 -0.00000 -0.00027 -0.00027 1.88176 A6 1.88088 0.00004 -0.00000 0.00046 0.00046 1.88135 A7 2.02513 0.00027 -0.00004 -0.00138 -0.00142 2.02371 A8 1.95209 -0.00164 0.00012 0.00028 0.00041 1.95250 A9 1.85824 0.00124 -0.00008 -0.00091 -0.00099 1.85725 A10 1.88436 0.00025 -0.00002 0.00141 0.00139 1.88575 A11 1.85970 0.00003 0.00001 0.00034 0.00034 1.86004 A12 1.87680 -0.00008 0.00000 0.00032 0.00033 1.87713 A13 2.04000 -0.00002 -0.00002 0.00032 0.00030 2.04030 A14 1.93947 0.00098 -0.00007 0.00067 0.00060 1.94007 A15 1.95715 -0.00117 0.00007 -0.00200 -0.00193 1.95523 A16 1.78614 0.00153 -0.00010 0.00003 -0.00008 1.78606 A17 1.82636 -0.00131 0.00011 0.00079 0.00090 1.82727 A18 1.90239 0.00010 0.00000 0.00040 0.00040 1.90278 A19 1.93075 -0.00002 -0.00000 -0.00052 -0.00052 1.93023 A20 1.93378 0.00004 0.00000 0.00029 0.00029 1.93407 A21 1.95036 -0.00005 0.00000 -0.00038 -0.00038 1.94999 A22 1.88394 0.00000 -0.00000 0.00021 0.00021 1.88416 A23 1.87934 0.00003 -0.00000 0.00026 0.00025 1.87959 A24 1.88322 0.00001 -0.00000 0.00017 0.00017 1.88339 D1 3.12032 -0.00066 0.00001 -0.00058 -0.00057 3.11975 D2 0.94830 0.00020 -0.00003 -0.00164 -0.00167 0.94662 D3 -1.09709 0.00043 -0.00006 -0.00163 -0.00169 -1.09878 D4 -1.07066 -0.00066 0.00001 -0.00068 -0.00067 -1.07133 D5 3.04051 0.00019 -0.00003 -0.00174 -0.00177 3.03873 D6 0.99512 0.00043 -0.00006 -0.00174 -0.00179 0.99333 D7 1.03583 -0.00063 0.00001 -0.00010 -0.00009 1.03574 D8 -1.13619 0.00022 -0.00003 -0.00116 -0.00120 -1.13738 D9 3.10162 0.00046 -0.00006 -0.00115 -0.00121 3.10040 D10 0.43983 0.00431 0.00000 0.00000 -0.00000 0.43983 D11 -1.60076 0.00155 0.00020 -0.00076 -0.00056 -1.60132 D12 2.54839 0.00155 0.00020 -0.00034 -0.00014 2.54825 D13 2.64633 0.00252 0.00012 0.00052 0.00064 2.64696 D14 0.60574 -0.00024 0.00032 -0.00024 0.00007 0.60581 D15 -1.52830 -0.00025 0.00031 0.00019 0.00050 -1.52780 D16 -1.62515 0.00256 0.00012 0.00174 0.00186 -1.62330 D17 2.61745 -0.00020 0.00031 0.00098 0.00129 2.61874 D18 0.48341 -0.00020 0.00031 0.00141 0.00172 0.48512 D19 -1.04030 -0.00041 -0.00000 0.00045 0.00044 -1.03986 D20 1.04837 -0.00040 -0.00001 0.00057 0.00056 1.04892 D21 -3.13407 -0.00040 -0.00001 0.00073 0.00072 -3.13334 D22 2.99431 0.00026 -0.00002 0.00095 0.00092 2.99523 D23 -1.20021 0.00027 -0.00003 0.00106 0.00104 -1.19917 D24 0.90055 0.00027 -0.00002 0.00123 0.00120 0.90175 D25 0.99388 0.00014 -0.00003 -0.00030 -0.00033 0.99355 D26 3.08255 0.00014 -0.00003 -0.00019 -0.00021 3.08233 D27 -1.09989 0.00015 -0.00003 -0.00003 -0.00005 -1.09994 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.003435 0.001800 NO RMS Displacement 0.001280 0.001200 NO Predicted change in Energy=-1.409246D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030767 -0.063676 -0.080475 2 6 0 0.037219 0.033068 1.444786 3 6 0 1.440638 -0.081281 2.064736 4 35 0 2.980943 0.430615 0.909340 5 6 0 -0.868961 -1.003430 2.124603 6 1 0 -1.071523 0.007644 -0.405693 7 1 0 0.531490 0.737471 -0.557794 8 1 0 0.368881 -1.014777 -0.443599 9 1 0 -1.909080 -0.860625 1.823578 10 1 0 -0.573946 -2.019453 1.846669 11 1 0 -0.824916 -0.926745 3.214323 12 1 0 -0.341360 1.027203 1.709254 13 1 0 1.674272 -1.112543 2.319977 14 1 0 1.545220 0.535435 2.952408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529837 0.000000 3 C 2.601398 1.538505 0.000000 4 Br 3.208498 3.018321 1.992365 0.000000 5 C 2.539306 1.535462 2.487607 4.284287 0.000000 6 H 1.092715 2.157365 3.524468 4.281436 2.732344 7 H 1.088946 2.179636 2.893885 2.871666 3.491025 8 H 1.093696 2.184943 2.883023 3.277571 2.850973 9 H 2.790807 2.174914 3.447629 5.139598 1.092180 10 H 2.798927 2.178962 2.804035 4.417993 1.093885 11 H 3.497320 2.189926 2.677516 4.651874 1.093302 12 H 2.118871 1.096162 2.128526 3.468931 2.138773 13 H 3.125611 2.181359 1.087765 2.465486 2.553059 14 H 3.470022 2.190746 1.085927 2.499283 2.980208 6 7 8 9 10 6 H 0.000000 7 H 1.767889 0.000000 8 H 1.766790 1.763479 0.000000 9 H 2.534767 3.765797 3.217602 0.000000 10 H 3.070805 3.821527 2.672756 1.768050 0.000000 11 H 3.746787 4.340313 3.848804 1.764640 1.768467 12 H 2.458788 2.446491 3.051049 2.456565 3.058610 13 H 4.027838 3.606947 3.057932 3.626332 2.470019 14 H 4.289843 3.659233 3.914051 3.892998 3.498711 11 12 13 14 11 H 0.000000 12 H 2.513358 0.000000 13 H 2.660886 3.002377 0.000000 14 H 2.797162 2.312240 1.769874 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3544710 1.4177860 1.2451851 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.6257545302 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.08D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000639 0.000114 -0.000342 Rot= 1.000000 -0.000012 -0.000209 -0.000103 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04439933 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000510161 -0.004419011 0.000222943 2 6 0.000565246 0.008259705 0.000233422 3 6 0.000216044 -0.007080854 -0.001600018 4 35 -0.000270628 0.003242905 0.001156998 5 6 0.000029415 0.000013336 -0.000003855 6 1 -0.000006333 -0.000002956 -0.000013218 7 1 -0.000013945 -0.000017180 0.000012400 8 1 -0.000000796 -0.000002055 0.000005621 9 1 -0.000005502 -0.000002476 -0.000004022 10 1 -0.000001101 0.000000569 -0.000000948 11 1 -0.000002441 0.000001730 -0.000002346 12 1 0.000002425 0.000001699 0.000018683 13 1 -0.000006855 0.000005548 -0.000018200 14 1 0.000004632 -0.000000960 -0.000007458 ------------------------------------------------------------------- Cartesian Forces: Max 0.008259705 RMS 0.001909318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004345712 RMS 0.000888319 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 8 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.24D-06 DEPred=-1.41D-06 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 6.65D-03 DXNew= 1.0163D+00 1.9963D-02 Trust test= 8.82D-01 RLast= 6.65D-03 DXMaxT set to 6.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00303 0.00361 0.01512 0.03969 0.04682 Eigenvalues --- 0.05309 0.05385 0.05432 0.05535 0.05600 Eigenvalues --- 0.05824 0.12536 0.13470 0.13767 0.14429 Eigenvalues --- 0.15051 0.15808 0.15977 0.16234 0.16754 Eigenvalues --- 0.17666 0.18796 0.25363 0.27990 0.29638 Eigenvalues --- 0.33154 0.34203 0.34350 0.34393 0.34712 Eigenvalues --- 0.34875 0.35030 0.35289 0.35472 0.35839 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.32216931D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96313 0.03687 Iteration 1 RMS(Cart)= 0.00018203 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89097 0.00008 0.00001 0.00023 0.00024 2.89122 R2 2.06493 0.00001 0.00000 0.00002 0.00002 2.06495 R3 2.05781 -0.00003 0.00000 -0.00007 -0.00007 2.05774 R4 2.06679 -0.00000 -0.00000 -0.00000 -0.00001 2.06678 R5 2.90735 0.00004 -0.00001 0.00014 0.00013 2.90749 R6 2.90160 -0.00003 -0.00001 -0.00006 -0.00008 2.90153 R7 2.07145 0.00001 -0.00001 0.00003 0.00002 2.07146 R8 3.76502 -0.00005 -0.00004 -0.00020 -0.00024 3.76478 R9 2.05558 -0.00001 -0.00000 -0.00003 -0.00003 2.05555 R10 2.05211 -0.00001 0.00001 -0.00004 -0.00003 2.05208 R11 2.06392 0.00001 -0.00000 0.00003 0.00002 2.06394 R12 2.06714 -0.00000 0.00001 -0.00001 0.00000 2.06715 R13 2.06604 -0.00000 0.00001 -0.00002 -0.00000 2.06604 A1 1.91233 0.00002 0.00003 0.00003 0.00006 1.91239 A2 1.94717 -0.00000 0.00002 -0.00003 -0.00001 1.94716 A3 1.94956 -0.00001 -0.00002 -0.00006 -0.00008 1.94948 A4 1.88947 -0.00000 -0.00002 0.00004 0.00002 1.88948 A5 1.88176 -0.00000 0.00001 -0.00002 -0.00001 1.88176 A6 1.88135 0.00001 -0.00002 0.00005 0.00003 1.88138 A7 2.02371 0.00054 0.00005 0.00016 0.00021 2.02392 A8 1.95250 -0.00169 -0.00002 -0.00008 -0.00010 1.95241 A9 1.85725 0.00123 0.00004 0.00008 0.00011 1.85736 A10 1.88575 0.00004 -0.00005 -0.00009 -0.00014 1.88561 A11 1.86004 -0.00001 -0.00001 -0.00006 -0.00008 1.85997 A12 1.87713 -0.00003 -0.00001 0.00000 -0.00001 1.87712 A13 2.04030 -0.00002 -0.00001 -0.00008 -0.00009 2.04021 A14 1.94007 0.00089 -0.00002 -0.00010 -0.00013 1.93995 A15 1.95523 -0.00088 0.00007 0.00003 0.00010 1.95533 A16 1.78606 0.00155 0.00000 -0.00003 -0.00003 1.78603 A17 1.82727 -0.00147 -0.00003 0.00008 0.00005 1.82732 A18 1.90278 0.00002 -0.00001 0.00012 0.00011 1.90289 A19 1.93023 0.00000 0.00002 0.00004 0.00006 1.93029 A20 1.93407 -0.00000 -0.00001 0.00002 0.00001 1.93408 A21 1.94999 -0.00000 0.00001 0.00000 0.00002 1.95000 A22 1.88416 -0.00000 -0.00001 -0.00004 -0.00005 1.88411 A23 1.87959 -0.00000 -0.00001 -0.00002 -0.00003 1.87956 A24 1.88339 0.00000 -0.00001 -0.00000 -0.00001 1.88338 D1 3.11975 -0.00072 0.00002 -0.00011 -0.00009 3.11966 D2 0.94662 0.00025 0.00006 -0.00004 0.00002 0.94664 D3 -1.09878 0.00046 0.00006 -0.00005 0.00002 -1.09876 D4 -1.07133 -0.00072 0.00002 -0.00006 -0.00004 -1.07137 D5 3.03873 0.00026 0.00007 0.00000 0.00007 3.03880 D6 0.99333 0.00046 0.00007 0.00000 0.00007 0.99340 D7 1.03574 -0.00072 0.00000 -0.00007 -0.00007 1.03567 D8 -1.13738 0.00026 0.00004 -0.00000 0.00004 -1.13734 D9 3.10040 0.00046 0.00004 -0.00000 0.00004 3.10044 D10 0.43983 0.00435 0.00000 0.00000 0.00000 0.43983 D11 -1.60132 0.00163 0.00002 0.00018 0.00020 -1.60112 D12 2.54825 0.00159 0.00001 0.00008 0.00008 2.54833 D13 2.64696 0.00251 -0.00002 -0.00007 -0.00009 2.64687 D14 0.60581 -0.00021 -0.00000 0.00011 0.00011 0.60592 D15 -1.52780 -0.00025 -0.00002 0.00001 -0.00001 -1.52781 D16 -1.62330 0.00248 -0.00007 -0.00014 -0.00021 -1.62351 D17 2.61874 -0.00023 -0.00005 0.00004 -0.00001 2.61873 D18 0.48512 -0.00027 -0.00006 -0.00007 -0.00013 0.48499 D19 -1.03986 -0.00035 -0.00002 0.00030 0.00028 -1.03957 D20 1.04892 -0.00035 -0.00002 0.00029 0.00027 1.04919 D21 -3.13334 -0.00035 -0.00003 0.00030 0.00027 -3.13307 D22 2.99523 0.00017 -0.00003 0.00023 0.00019 2.99543 D23 -1.19917 0.00017 -0.00004 0.00021 0.00018 -1.19899 D24 0.90175 0.00017 -0.00004 0.00022 0.00018 0.90193 D25 0.99355 0.00018 0.00001 0.00035 0.00036 0.99391 D26 3.08233 0.00018 0.00001 0.00033 0.00034 3.08267 D27 -1.09994 0.00018 0.00000 0.00034 0.00034 -1.09959 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000576 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-4.654404D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5298 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0889 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5385 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5355 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0962 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9924 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0878 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0859 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0922 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0939 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.5685 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.5646 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.7018 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.2584 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.8171 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.7932 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.9501 -DE/DX = 0.0005 ! ! A8 A(1,2,5) 111.8702 -DE/DX = -0.0017 ! ! A9 A(1,2,12) 106.4124 -DE/DX = 0.0012 ! ! A10 A(3,2,5) 108.0454 -DE/DX = 0.0 ! ! A11 A(3,2,12) 106.5726 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.5516 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.9008 -DE/DX = 0.0 ! ! A14 A(2,3,13) 111.158 -DE/DX = 0.0009 ! ! A15 A(2,3,14) 112.0262 -DE/DX = -0.0009 ! ! A16 A(4,3,13) 102.3338 -DE/DX = 0.0016 ! ! A17 A(4,3,14) 104.6947 -DE/DX = -0.0015 ! ! A18 A(13,3,14) 109.0215 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.5941 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.8139 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.7261 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.9541 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.6926 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9105 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 178.7484 -DE/DX = -0.0007 ! ! D2 D(6,1,2,5) 54.2376 -DE/DX = 0.0003 ! ! D3 D(6,1,2,12) -62.9552 -DE/DX = 0.0005 ! ! D4 D(7,1,2,3) -61.3827 -DE/DX = -0.0007 ! ! D5 D(7,1,2,5) 174.1065 -DE/DX = 0.0003 ! ! D6 D(7,1,2,12) 56.9137 -DE/DX = 0.0005 ! ! D7 D(8,1,2,3) 59.3435 -DE/DX = -0.0007 ! ! D8 D(8,1,2,5) -65.1672 -DE/DX = 0.0003 ! ! D9 D(8,1,2,12) 177.6399 -DE/DX = 0.0005 ! ! D10 D(1,2,3,4) 25.2002 -DE/DX = 0.0043 ! ! D11 D(1,2,3,13) -91.7489 -DE/DX = 0.0016 ! ! D12 D(1,2,3,14) 146.0037 -DE/DX = 0.0016 ! ! D13 D(5,2,3,4) 151.6598 -DE/DX = 0.0025 ! ! D14 D(5,2,3,13) 34.7106 -DE/DX = -0.0002 ! ! D15 D(5,2,3,14) -87.5367 -DE/DX = -0.0002 ! ! D16 D(12,2,3,4) -93.008 -DE/DX = 0.0025 ! ! D17 D(12,2,3,13) 150.0429 -DE/DX = -0.0002 ! ! D18 D(12,2,3,14) 27.7956 -DE/DX = -0.0003 ! ! D19 D(1,2,5,9) -59.5794 -DE/DX = -0.0004 ! ! D20 D(1,2,5,10) 60.099 -DE/DX = -0.0004 ! ! D21 D(1,2,5,11) -179.5274 -DE/DX = -0.0004 ! ! D22 D(3,2,5,9) 171.6143 -DE/DX = 0.0002 ! ! D23 D(3,2,5,10) -68.7073 -DE/DX = 0.0002 ! ! D24 D(3,2,5,11) 51.6663 -DE/DX = 0.0002 ! ! D25 D(12,2,5,9) 56.9261 -DE/DX = 0.0002 ! ! D26 D(12,2,5,10) 176.6045 -DE/DX = 0.0002 ! ! D27 D(12,2,5,11) -63.0218 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00771169 RMS(Int)= 0.00621348 Iteration 2 RMS(Cart)= 0.00008395 RMS(Int)= 0.00621330 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00621330 Iteration 1 RMS(Cart)= 0.00482875 RMS(Int)= 0.00388868 Iteration 2 RMS(Cart)= 0.00302322 RMS(Int)= 0.00431996 Iteration 3 RMS(Cart)= 0.00189243 RMS(Int)= 0.00494781 Iteration 4 RMS(Cart)= 0.00118445 RMS(Int)= 0.00543448 Iteration 5 RMS(Cart)= 0.00074128 RMS(Int)= 0.00576612 Iteration 6 RMS(Cart)= 0.00046390 RMS(Int)= 0.00598240 Iteration 7 RMS(Cart)= 0.00029030 RMS(Int)= 0.00612078 Iteration 8 RMS(Cart)= 0.00018166 RMS(Int)= 0.00620848 Iteration 9 RMS(Cart)= 0.00011368 RMS(Int)= 0.00626377 Iteration 10 RMS(Cart)= 0.00007114 RMS(Int)= 0.00629852 Iteration 11 RMS(Cart)= 0.00004451 RMS(Int)= 0.00632033 Iteration 12 RMS(Cart)= 0.00002786 RMS(Int)= 0.00633400 Iteration 13 RMS(Cart)= 0.00001743 RMS(Int)= 0.00634256 Iteration 14 RMS(Cart)= 0.00001091 RMS(Int)= 0.00634793 Iteration 15 RMS(Cart)= 0.00000683 RMS(Int)= 0.00635128 Iteration 16 RMS(Cart)= 0.00000427 RMS(Int)= 0.00635338 Iteration 17 RMS(Cart)= 0.00000267 RMS(Int)= 0.00635470 Iteration 18 RMS(Cart)= 0.00000167 RMS(Int)= 0.00635552 Iteration 19 RMS(Cart)= 0.00000105 RMS(Int)= 0.00635604 Iteration 20 RMS(Cart)= 0.00000065 RMS(Int)= 0.00635636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039010 -0.075704 -0.077720 2 6 0 0.045817 0.040120 1.445514 3 6 0 1.448632 -0.091450 2.063612 4 35 0 2.987801 0.479906 0.934940 5 6 0 -0.868968 -0.995594 2.114842 6 1 0 -1.082464 0.000567 -0.393075 7 1 0 0.525171 0.714198 -0.571193 8 1 0 0.348536 -1.034933 -0.432509 9 1 0 -1.907498 -0.842923 1.813113 10 1 0 -0.580635 -2.011315 1.828884 11 1 0 -0.826483 -0.928434 3.205254 12 1 0 -0.324773 1.034463 1.720377 13 1 0 1.685600 -1.122593 2.316182 14 1 0 1.546381 0.522599 2.953893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529985 0.000000 3 C 2.607418 1.538585 0.000000 4 Br 3.239718 3.018173 1.992333 0.000000 5 C 2.518404 1.535427 2.488246 4.294640 0.000000 6 H 1.092731 2.157543 3.528488 4.308184 2.706947 7 H 1.088926 2.179740 2.905864 2.896184 3.475887 8 H 1.093704 2.185028 2.886345 3.336221 2.823625 9 H 2.766789 2.174933 3.448343 5.146360 1.092197 10 H 2.770396 2.178945 2.803374 4.442866 1.093891 11 H 3.482123 2.189906 2.679559 4.656878 1.093304 12 H 2.132436 1.096177 2.128487 3.449289 2.138430 13 H 3.130659 2.190628 1.087750 2.484262 2.565635 14 H 3.473055 2.181670 1.085915 2.481065 2.973689 6 7 8 9 10 6 H 0.000000 7 H 1.767904 0.000000 8 H 1.766798 1.763488 0.000000 9 H 2.501884 3.745320 3.188946 0.000000 10 H 3.039178 3.796261 2.632600 1.768037 0.000000 11 H 3.725122 4.334369 3.824308 1.764642 1.768465 12 H 2.471784 2.465009 3.061154 2.457275 3.058432 13 H 4.032833 3.613493 3.057896 3.638907 2.482561 14 H 4.287836 3.675025 3.915157 3.885268 3.494362 11 12 13 14 11 H 0.000000 12 H 2.511879 0.000000 13 H 2.671836 3.008234 0.000000 14 H 2.792698 2.298865 1.769947 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.4088879 1.4068590 1.2371724 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.1240600071 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.09D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.022509 0.017365 0.004663 Rot= 0.999977 -0.001453 0.003041 -0.005802 Ang= -0.77 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) = -2732.04490421 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001126612 -0.001760429 0.000077021 2 6 -0.000358383 0.004035184 -0.000257205 3 6 -0.000516367 -0.002987442 -0.000614575 4 35 -0.000797659 0.001701463 0.000321295 5 6 0.000118310 0.000106919 0.002297426 6 1 0.000154345 0.000050329 0.000020109 7 1 0.000135820 0.000061912 -0.000414037 8 1 0.000078449 -0.000022785 0.000327560 9 1 0.000094222 0.000062334 0.000009515 10 1 0.000030118 0.000107999 -0.000015000 11 1 -0.000214811 -0.000229399 0.000191108 12 1 0.000208297 0.000052343 -0.001383121 13 1 0.000404602 -0.000119975 -0.001486575 14 1 -0.000463554 -0.001058455 0.000926478 ------------------------------------------------------------------- Cartesian Forces: Max 0.004035184 RMS 0.001051019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001998153 RMS 0.000765846 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 9 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00302 0.00361 0.01514 0.04021 0.04643 Eigenvalues --- 0.05317 0.05396 0.05456 0.05538 0.05600 Eigenvalues --- 0.05827 0.12521 0.13457 0.13793 0.14446 Eigenvalues --- 0.15031 0.15823 0.15981 0.16246 0.16764 Eigenvalues --- 0.17635 0.18792 0.25350 0.27968 0.29645 Eigenvalues --- 0.33169 0.34203 0.34350 0.34393 0.34712 Eigenvalues --- 0.34876 0.35028 0.35289 0.35480 0.35837 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.65643860D-04 EMin= 3.02475655D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02306184 RMS(Int)= 0.00039172 Iteration 2 RMS(Cart)= 0.00040916 RMS(Int)= 0.00006636 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00006636 Iteration 1 RMS(Cart)= 0.00000358 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000365 Iteration 4 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89125 0.00003 0.00000 0.00002 0.00002 2.89128 R2 2.06496 -0.00015 0.00000 -0.00001 -0.00001 2.06495 R3 2.05777 0.00030 0.00000 -0.00025 -0.00025 2.05752 R4 2.06680 -0.00006 0.00000 0.00038 0.00038 2.06718 R5 2.90750 -0.00138 0.00000 -0.00396 -0.00396 2.90355 R6 2.90154 0.00103 0.00000 0.00027 0.00027 2.90181 R7 2.07147 -0.00037 0.00000 0.00020 0.00020 2.07168 R8 3.76496 -0.00031 0.00000 -0.00100 -0.00100 3.76396 R9 2.05555 -0.00014 0.00000 0.00036 0.00036 2.05591 R10 2.05208 0.00012 0.00000 0.00008 0.00008 2.05216 R11 2.06395 -0.00008 0.00000 -0.00001 -0.00001 2.06394 R12 2.06715 -0.00009 0.00000 -0.00009 -0.00009 2.06706 R13 2.06605 0.00017 0.00000 -0.00006 -0.00006 2.06598 A1 1.91238 0.00005 0.00000 0.00106 0.00106 1.91344 A2 1.94715 0.00054 0.00000 -0.00034 -0.00034 1.94681 A3 1.94949 -0.00059 0.00000 -0.00065 -0.00065 1.94884 A4 1.88949 -0.00018 0.00000 0.00023 0.00023 1.88972 A5 1.88175 0.00020 0.00000 -0.00051 -0.00051 1.88124 A6 1.88138 -0.00002 0.00000 0.00022 0.00022 1.88160 A7 2.03089 -0.00157 0.00000 -0.00947 -0.00958 2.02131 A8 1.92826 0.00163 0.00000 0.02473 0.02479 1.95305 A9 1.87503 0.00023 0.00000 -0.01538 -0.01546 1.85957 A10 1.88641 -0.00081 0.00000 -0.00283 -0.00281 1.88361 A11 1.85988 0.00106 0.00000 0.00180 0.00168 1.86157 A12 1.87670 -0.00050 0.00000 0.00084 0.00092 1.87762 A13 2.04010 -0.00179 0.00000 -0.00369 -0.00391 2.03620 A14 1.95301 0.00033 0.00000 -0.01279 -0.01291 1.94010 A15 1.94236 0.00014 0.00000 0.01219 0.01215 1.95451 A16 1.80811 0.00115 0.00000 -0.01963 -0.01990 1.78821 A17 1.80569 0.00024 0.00000 0.02331 0.02318 1.82887 A18 1.90294 0.00002 0.00000 0.00139 0.00145 1.90439 A19 1.93028 -0.00017 0.00000 -0.00054 -0.00054 1.92975 A20 1.93408 -0.00017 0.00000 0.00044 0.00044 1.93452 A21 1.95000 0.00052 0.00000 0.00025 0.00025 1.95025 A22 1.88411 0.00010 0.00000 -0.00025 -0.00025 1.88386 A23 1.87957 -0.00015 0.00000 0.00001 0.00001 1.87958 A24 1.88338 -0.00014 0.00000 0.00007 0.00007 1.88345 D1 3.10931 -0.00056 0.00000 0.00362 0.00356 3.11287 D2 0.95026 0.00040 0.00000 -0.00604 -0.00607 0.94419 D3 -1.09204 -0.00002 0.00000 -0.01156 -0.01147 -1.10351 D4 -1.08171 -0.00041 0.00000 0.00438 0.00433 -1.07738 D5 3.04243 0.00055 0.00000 -0.00527 -0.00530 3.03712 D6 1.00013 0.00013 0.00000 -0.01079 -0.01070 0.98943 D7 1.02534 -0.00046 0.00000 0.00397 0.00392 1.02926 D8 -1.13371 0.00049 0.00000 -0.00568 -0.00571 -1.13942 D9 3.10717 0.00007 0.00000 -0.01120 -0.01111 3.09606 D10 0.50265 0.00166 0.00000 0.00000 0.00001 0.50266 D11 -1.57786 0.00117 0.00000 0.03946 0.03937 -1.53849 D12 2.57144 0.00081 0.00000 0.03801 0.03806 2.60950 D13 2.68315 0.00200 0.00000 0.02377 0.02376 2.70691 D14 0.60264 0.00151 0.00000 0.06323 0.06312 0.66576 D15 -1.53124 0.00114 0.00000 0.06178 0.06181 -1.46943 D16 -1.58736 0.00156 0.00000 0.02427 0.02432 -1.56305 D17 2.61531 0.00107 0.00000 0.06374 0.06368 2.67899 D18 0.48143 0.00071 0.00000 0.06229 0.06236 0.54379 D19 -1.04480 -0.00073 0.00000 0.00104 0.00104 -1.04377 D20 1.04396 -0.00084 0.00000 0.00066 0.00066 1.04462 D21 -3.13831 -0.00078 0.00000 0.00122 0.00122 -3.13709 D22 2.99809 0.00072 0.00000 -0.00234 -0.00238 2.99571 D23 -1.19634 0.00062 0.00000 -0.00271 -0.00275 -1.19909 D24 0.90458 0.00068 0.00000 -0.00216 -0.00220 0.90238 D25 0.99647 0.00014 0.00000 -0.00345 -0.00340 0.99307 D26 3.08523 0.00004 0.00000 -0.00382 -0.00378 3.08145 D27 -1.09703 0.00010 0.00000 -0.00327 -0.00322 -1.10026 Item Value Threshold Converged? Maximum Force 0.002266 0.000450 NO RMS Force 0.000692 0.000300 NO Maximum Displacement 0.096647 0.001800 NO RMS Displacement 0.023086 0.001200 NO Predicted change in Energy=-2.377727D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028182 -0.075197 -0.082335 2 6 0 0.039888 0.033607 1.442270 3 6 0 1.441266 -0.090499 2.059958 4 35 0 2.971469 0.501833 0.930844 5 6 0 -0.872584 -0.991592 2.130992 6 1 0 -1.068272 -0.002860 -0.409484 7 1 0 0.537753 0.719588 -0.565559 8 1 0 0.367954 -1.031191 -0.436986 9 1 0 -1.912218 -0.842165 1.831477 10 1 0 -0.586845 -2.011727 1.858657 11 1 0 -0.825366 -0.908543 3.220081 12 1 0 -0.330190 1.032629 1.700803 13 1 0 1.689408 -1.129723 2.265039 14 1 0 1.534026 0.484745 2.976359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529997 0.000000 3 C 2.597871 1.536490 0.000000 4 Br 3.218292 3.012467 1.991802 0.000000 5 C 2.540001 1.535571 2.484133 4.295045 0.000000 6 H 1.092724 2.158319 3.521876 4.286106 2.733112 7 H 1.088794 2.179407 2.892390 2.865242 3.491214 8 H 1.093905 2.184726 2.876045 3.316537 2.852195 9 H 2.792939 2.174668 3.444280 5.144694 1.092190 10 H 2.798161 2.179350 2.800871 4.454259 1.093841 11 H 3.497987 2.190188 2.674454 4.652496 1.093271 12 H 2.120864 1.096285 2.128019 3.431549 2.139328 13 H 3.093914 2.179725 1.087943 2.466928 2.569212 14 H 3.479890 2.188470 1.085956 2.500133 2.947200 6 7 8 9 10 6 H 0.000000 7 H 1.767939 0.000000 8 H 1.766626 1.763686 0.000000 9 H 2.537437 3.766592 3.221932 0.000000 10 H 3.067863 3.821208 2.672653 1.767831 0.000000 11 H 3.748734 4.340504 3.848792 1.764618 1.768441 12 H 2.463801 2.446981 3.052360 2.456572 3.059231 13 H 4.003460 3.571910 3.009467 3.639008 2.474754 14 H 4.298098 3.686854 3.912635 3.866271 3.461174 11 12 13 14 11 H 0.000000 12 H 2.514270 0.000000 13 H 2.699095 3.012126 0.000000 14 H 2.750888 2.324333 1.771052 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.4024366 1.4136769 1.2410330 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.5519856465 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.16D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.017167 -0.000466 -0.000187 Rot= 0.999995 0.000431 -0.000481 -0.003207 Ang= 0.37 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04513949 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000521112 -0.004523306 0.000462230 2 6 0.000605904 0.008380885 0.000306147 3 6 0.000148513 -0.007110304 -0.002124884 4 35 -0.000277584 0.003271922 0.001314567 5 6 -0.000041294 -0.000001248 -0.000006981 6 1 0.000017267 0.000004600 0.000013698 7 1 0.000017851 0.000026566 -0.000027876 8 1 0.000012996 0.000002969 0.000014348 9 1 0.000017219 -0.000007581 -0.000000278 10 1 -0.000000117 -0.000012617 -0.000003770 11 1 0.000001064 0.000004657 0.000012710 12 1 -0.000003455 -0.000013889 -0.000043468 13 1 0.000002193 -0.000006181 0.000039627 14 1 0.000020556 -0.000016474 0.000043931 ------------------------------------------------------------------- Cartesian Forces: Max 0.008380885 RMS 0.001947289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004426708 RMS 0.000905570 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 9 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.35D-04 DEPred=-2.38D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 1.0163D+00 4.5216D-01 Trust test= 9.90D-01 RLast= 1.51D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00361 0.01555 0.03973 0.04685 Eigenvalues --- 0.05308 0.05384 0.05428 0.05533 0.05600 Eigenvalues --- 0.05826 0.12538 0.13452 0.13777 0.14427 Eigenvalues --- 0.15033 0.15796 0.15944 0.16234 0.16748 Eigenvalues --- 0.17641 0.18800 0.25337 0.27961 0.29677 Eigenvalues --- 0.33021 0.34201 0.34350 0.34390 0.34711 Eigenvalues --- 0.34867 0.35026 0.35291 0.35417 0.35823 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.99921749D-07 EMin= 3.02533474D-03 Quartic linear search produced a step of 0.00808. Iteration 1 RMS(Cart)= 0.00055951 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000055 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89128 -0.00012 0.00000 -0.00032 -0.00032 2.89095 R2 2.06495 -0.00002 -0.00000 -0.00005 -0.00005 2.06490 R3 2.05752 0.00004 -0.00000 0.00011 0.00011 2.05763 R4 2.06718 -0.00000 0.00000 -0.00001 -0.00001 2.06717 R5 2.90355 -0.00008 -0.00003 -0.00024 -0.00027 2.90327 R6 2.90181 0.00003 0.00000 0.00001 0.00002 2.90182 R7 2.07168 -0.00002 0.00000 -0.00006 -0.00006 2.07162 R8 3.76396 0.00002 -0.00001 0.00003 0.00002 3.76398 R9 2.05591 0.00001 0.00000 0.00005 0.00006 2.05597 R10 2.05216 0.00003 0.00000 0.00010 0.00010 2.05226 R11 2.06394 -0.00002 -0.00000 -0.00006 -0.00006 2.06388 R12 2.06706 0.00001 -0.00000 0.00004 0.00004 2.06710 R13 2.06598 0.00001 -0.00000 0.00005 0.00005 2.06603 A1 1.91344 -0.00001 0.00001 0.00003 0.00004 1.91347 A2 1.94681 0.00002 -0.00000 0.00014 0.00014 1.94695 A3 1.94884 -0.00002 -0.00001 -0.00016 -0.00017 1.94867 A4 1.88972 -0.00000 0.00000 -0.00006 -0.00006 1.88966 A5 1.88124 0.00002 -0.00000 0.00009 0.00009 1.88132 A6 1.88160 -0.00000 0.00000 -0.00003 -0.00003 1.88157 A7 2.02131 0.00040 -0.00008 -0.00061 -0.00069 2.02062 A8 1.95305 -0.00168 0.00020 -0.00004 0.00016 1.95321 A9 1.85957 0.00126 -0.00012 -0.00003 -0.00015 1.85942 A10 1.88361 0.00011 -0.00002 0.00025 0.00023 1.88384 A11 1.86157 0.00003 0.00001 0.00035 0.00036 1.86193 A12 1.87762 -0.00006 0.00001 0.00014 0.00015 1.87777 A13 2.03620 -0.00001 -0.00003 0.00030 0.00027 2.03647 A14 1.94010 0.00093 -0.00010 0.00003 -0.00007 1.94002 A15 1.95451 -0.00088 0.00010 0.00013 0.00023 1.95474 A16 1.78821 0.00159 -0.00016 0.00015 -0.00002 1.78819 A17 1.82887 -0.00152 0.00019 -0.00018 0.00001 1.82888 A18 1.90439 -0.00003 0.00001 -0.00050 -0.00049 1.90390 A19 1.92975 0.00000 -0.00000 -0.00004 -0.00005 1.92970 A20 1.93452 0.00000 0.00000 0.00003 0.00003 1.93455 A21 1.95025 -0.00000 0.00000 -0.00002 -0.00001 1.95024 A22 1.88386 -0.00000 -0.00000 -0.00004 -0.00004 1.88382 A23 1.87958 0.00000 0.00000 0.00005 0.00005 1.87963 A24 1.88345 0.00000 0.00000 0.00002 0.00002 1.88347 D1 3.11287 -0.00072 0.00003 -0.00095 -0.00092 3.11195 D2 0.94419 0.00025 -0.00005 -0.00076 -0.00081 0.94339 D3 -1.10351 0.00046 -0.00009 -0.00089 -0.00098 -1.10449 D4 -1.07738 -0.00071 0.00003 -0.00092 -0.00088 -1.07826 D5 3.03712 0.00025 -0.00004 -0.00073 -0.00077 3.03635 D6 0.98943 0.00046 -0.00009 -0.00086 -0.00095 0.98848 D7 1.02926 -0.00072 0.00003 -0.00098 -0.00095 1.02831 D8 -1.13942 0.00025 -0.00005 -0.00079 -0.00083 -1.14026 D9 3.09606 0.00046 -0.00009 -0.00092 -0.00101 3.09505 D10 0.50266 0.00443 0.00000 0.00000 -0.00000 0.50266 D11 -1.53849 0.00163 0.00032 -0.00043 -0.00011 -1.53860 D12 2.60950 0.00162 0.00031 0.00010 0.00041 2.60991 D13 2.70691 0.00257 0.00019 -0.00031 -0.00012 2.70679 D14 0.66576 -0.00023 0.00051 -0.00074 -0.00023 0.66553 D15 -1.46943 -0.00024 0.00050 -0.00021 0.00029 -1.46914 D16 -1.56305 0.00257 0.00020 0.00015 0.00035 -1.56270 D17 2.67899 -0.00023 0.00051 -0.00028 0.00024 2.67923 D18 0.54379 -0.00023 0.00050 0.00025 0.00076 0.54455 D19 -1.04377 -0.00039 0.00001 0.00001 0.00002 -1.04375 D20 1.04462 -0.00040 0.00001 -0.00005 -0.00004 1.04458 D21 -3.13709 -0.00039 0.00001 -0.00001 -0.00000 -3.13709 D22 2.99571 0.00023 -0.00002 0.00064 0.00062 2.99633 D23 -1.19909 0.00023 -0.00002 0.00059 0.00056 -1.19852 D24 0.90238 0.00023 -0.00002 0.00062 0.00061 0.90299 D25 0.99307 0.00017 -0.00003 0.00004 0.00001 0.99308 D26 3.08145 0.00017 -0.00003 -0.00002 -0.00005 3.08141 D27 -1.10026 0.00017 -0.00003 0.00002 -0.00001 -1.10027 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002378 0.001800 NO RMS Displacement 0.000560 0.001200 YES Predicted change in Energy=-1.454929D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027929 -0.075098 -0.082017 2 6 0 0.039680 0.033699 1.442437 3 6 0 1.441156 -0.090536 2.059519 4 35 0 2.971315 0.501658 0.930254 5 6 0 -0.872824 -0.991514 2.131116 6 1 0 -1.067970 -0.003694 -0.409437 7 1 0 0.537423 0.720182 -0.565237 8 1 0 0.369213 -1.030755 -0.436440 9 1 0 -1.912371 -0.842202 1.831358 10 1 0 -0.586984 -2.011687 1.858937 11 1 0 -0.825803 -0.908319 3.220228 12 1 0 -0.330415 1.032755 1.700681 13 1 0 1.689199 -1.129834 2.264501 14 1 0 1.534420 0.484254 2.976215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529827 0.000000 3 C 2.597042 1.536346 0.000000 4 Br 3.217578 3.012607 1.991813 0.000000 5 C 2.540006 1.535580 2.484229 4.295235 0.000000 6 H 1.092698 2.158177 3.521222 4.285555 2.732816 7 H 1.088850 2.179395 2.891944 2.864974 3.491278 8 H 1.093901 2.184453 2.874524 3.314677 2.852463 9 H 2.792951 2.174618 3.444300 5.144739 1.092157 10 H 2.798253 2.179399 2.800787 4.454307 1.093864 11 H 3.497954 2.190205 2.674905 4.652969 1.093296 12 H 2.120578 1.096254 2.128147 3.431770 2.139427 13 H 3.093081 2.179567 1.087972 2.466942 2.569219 14 H 3.479453 2.188543 1.086008 2.500185 2.947356 6 7 8 9 10 6 H 0.000000 7 H 1.767925 0.000000 8 H 1.766658 1.763708 0.000000 9 H 2.537177 3.766457 3.222434 0.000000 10 H 3.067393 3.821520 2.673068 1.767796 0.000000 11 H 3.748528 4.340523 3.848932 1.764642 1.768493 12 H 2.463903 2.446473 3.052023 2.456649 3.059329 13 H 4.002515 3.571634 3.007867 3.638908 2.474502 14 H 4.298043 3.686672 3.911416 3.866594 3.460981 11 12 13 14 11 H 0.000000 12 H 2.514398 0.000000 13 H 2.699578 3.012229 0.000000 14 H 2.751265 2.324962 1.770812 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.4050948 1.4136898 1.2411216 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.5655678194 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.16D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000514 -0.000017 -0.000100 Rot= 1.000000 0.000013 -0.000072 0.000029 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04513965 A.U. after 6 cycles NFock= 6 Conv=0.70D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000553855 -0.004532916 0.000361706 2 6 0.000632474 0.008399321 0.000270929 3 6 0.000202728 -0.007134102 -0.001960034 4 35 -0.000287634 0.003275398 0.001321335 5 6 -0.000006556 -0.000005686 0.000002709 6 1 -0.000000096 0.000000772 -0.000003983 7 1 0.000002795 -0.000000664 -0.000000875 8 1 0.000002270 0.000001003 -0.000005381 9 1 -0.000002349 -0.000000723 -0.000001127 10 1 0.000000704 0.000002032 -0.000000182 11 1 0.000000754 0.000002076 -0.000004476 12 1 -0.000002398 -0.000002638 0.000001110 13 1 0.000000091 -0.000001848 0.000011060 14 1 0.000011070 -0.000002024 0.000007209 ------------------------------------------------------------------- Cartesian Forces: Max 0.008399321 RMS 0.001947786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004451876 RMS 0.000910189 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 9 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.56D-07 DEPred=-1.45D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 3.30D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00304 0.00360 0.01559 0.03971 0.04694 Eigenvalues --- 0.05273 0.05351 0.05420 0.05528 0.05602 Eigenvalues --- 0.05824 0.12397 0.13342 0.13714 0.13990 Eigenvalues --- 0.14765 0.15820 0.16019 0.16327 0.16728 Eigenvalues --- 0.17791 0.18770 0.25340 0.27818 0.29814 Eigenvalues --- 0.32910 0.34236 0.34350 0.34376 0.34683 Eigenvalues --- 0.34822 0.35027 0.35256 0.35543 0.35835 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.75361054D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00536 -0.00536 Iteration 1 RMS(Cart)= 0.00005088 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89095 -0.00000 -0.00000 -0.00002 -0.00002 2.89093 R2 2.06490 0.00000 -0.00000 0.00000 0.00000 2.06490 R3 2.05763 0.00000 0.00000 0.00001 0.00001 2.05763 R4 2.06717 0.00000 -0.00000 0.00000 0.00000 2.06718 R5 2.90327 -0.00000 -0.00000 -0.00002 -0.00002 2.90325 R6 2.90182 0.00000 0.00000 0.00002 0.00002 2.90185 R7 2.07162 -0.00000 -0.00000 -0.00001 -0.00001 2.07161 R8 3.76398 0.00000 0.00000 0.00002 0.00002 3.76400 R9 2.05597 0.00000 0.00000 0.00001 0.00001 2.05598 R10 2.05226 0.00001 0.00000 0.00002 0.00002 2.05228 R11 2.06388 0.00000 -0.00000 0.00000 0.00000 2.06388 R12 2.06710 -0.00000 0.00000 -0.00000 -0.00000 2.06710 R13 2.06603 -0.00000 0.00000 -0.00001 -0.00001 2.06602 A1 1.91347 0.00000 0.00000 0.00004 0.00004 1.91351 A2 1.94695 -0.00000 0.00000 -0.00001 -0.00001 1.94693 A3 1.94867 0.00001 -0.00000 0.00004 0.00004 1.94871 A4 1.88966 -0.00000 -0.00000 -0.00002 -0.00002 1.88964 A5 1.88132 -0.00000 0.00000 -0.00000 -0.00000 1.88132 A6 1.88157 -0.00000 -0.00000 -0.00005 -0.00005 1.88152 A7 2.02062 0.00050 -0.00000 -0.00005 -0.00005 2.02057 A8 1.95321 -0.00172 0.00000 -0.00002 -0.00002 1.95320 A9 1.85942 0.00127 -0.00000 0.00003 0.00003 1.85945 A10 1.88384 0.00007 0.00000 0.00002 0.00002 1.88386 A11 1.86193 -0.00000 0.00000 0.00003 0.00004 1.86197 A12 1.87777 -0.00004 0.00000 -0.00002 -0.00002 1.87776 A13 2.03647 -0.00002 0.00000 0.00002 0.00003 2.03649 A14 1.94002 0.00093 -0.00000 0.00002 0.00002 1.94004 A15 1.95474 -0.00090 0.00000 0.00008 0.00009 1.95482 A16 1.78819 0.00160 -0.00000 0.00004 0.00003 1.78822 A17 1.82888 -0.00152 0.00000 -0.00008 -0.00008 1.82881 A18 1.90390 -0.00000 -0.00000 -0.00011 -0.00011 1.90379 A19 1.92970 0.00000 -0.00000 0.00001 0.00001 1.92971 A20 1.93455 -0.00000 0.00000 -0.00001 -0.00001 1.93454 A21 1.95024 -0.00000 -0.00000 -0.00003 -0.00003 1.95021 A22 1.88382 0.00000 -0.00000 0.00001 0.00001 1.88383 A23 1.87963 0.00000 0.00000 0.00001 0.00001 1.87964 A24 1.88347 0.00000 0.00000 0.00001 0.00001 1.88348 D1 3.11195 -0.00072 -0.00000 0.00003 0.00002 3.11198 D2 0.94339 0.00026 -0.00000 0.00005 0.00005 0.94344 D3 -1.10449 0.00047 -0.00001 0.00006 0.00006 -1.10443 D4 -1.07826 -0.00072 -0.00000 0.00002 0.00001 -1.07825 D5 3.03635 0.00025 -0.00000 0.00004 0.00004 3.03639 D6 0.98848 0.00047 -0.00001 0.00005 0.00005 0.98853 D7 1.02831 -0.00072 -0.00001 -0.00002 -0.00003 1.02829 D8 -1.14026 0.00025 -0.00000 0.00001 0.00000 -1.14025 D9 3.09505 0.00047 -0.00001 0.00002 0.00001 3.09506 D10 0.50266 0.00445 -0.00000 0.00000 0.00000 0.50266 D11 -1.53860 0.00166 -0.00000 -0.00007 -0.00008 -1.53868 D12 2.60991 0.00163 0.00000 -0.00001 -0.00001 2.60990 D13 2.70679 0.00257 -0.00000 -0.00004 -0.00004 2.70675 D14 0.66553 -0.00022 -0.00000 -0.00012 -0.00012 0.66541 D15 -1.46914 -0.00025 0.00000 -0.00006 -0.00005 -1.46919 D16 -1.56270 0.00256 0.00000 -0.00003 -0.00003 -1.56273 D17 2.67923 -0.00024 0.00000 -0.00011 -0.00011 2.67912 D18 0.54455 -0.00026 0.00000 -0.00005 -0.00004 0.54451 D19 -1.04375 -0.00037 0.00000 0.00003 0.00003 -1.04372 D20 1.04458 -0.00037 -0.00000 0.00004 0.00004 1.04462 D21 -3.13709 -0.00037 -0.00000 0.00002 0.00002 -3.13707 D22 2.99633 0.00019 0.00000 0.00009 0.00009 2.99643 D23 -1.19852 0.00019 0.00000 0.00010 0.00010 -1.19842 D24 0.90299 0.00019 0.00000 0.00008 0.00009 0.90308 D25 0.99308 0.00018 0.00000 0.00005 0.00005 0.99313 D26 3.08141 0.00018 -0.00000 0.00006 0.00006 3.08146 D27 -1.10027 0.00018 -0.00000 0.00004 0.00004 -1.10022 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000225 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-1.089860D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5298 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0888 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5363 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5356 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0963 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9918 -DE/DX = 0.0 ! ! R9 R(3,13) 1.088 -DE/DX = 0.0 ! ! R10 R(3,14) 1.086 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0922 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0939 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.6339 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.5518 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.6506 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.2698 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.7918 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.8058 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7731 -DE/DX = 0.0005 ! ! A8 A(1,2,5) 111.9109 -DE/DX = -0.0017 ! ! A9 A(1,2,12) 106.537 -DE/DX = 0.0013 ! ! A10 A(3,2,5) 107.9358 -DE/DX = 0.0001 ! ! A11 A(3,2,12) 106.6808 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.5886 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.681 -DE/DX = 0.0 ! ! A14 A(2,3,13) 111.1551 -DE/DX = 0.0009 ! ! A15 A(2,3,14) 111.9981 -DE/DX = -0.0009 ! ! A16 A(4,3,13) 102.4558 -DE/DX = 0.0016 ! ! A17 A(4,3,14) 104.7873 -DE/DX = -0.0015 ! ! A18 A(13,3,14) 109.0854 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.5637 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.8417 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.7405 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.9348 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.6949 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9148 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 178.3018 -DE/DX = -0.0007 ! ! D2 D(6,1,2,5) 54.052 -DE/DX = 0.0003 ! ! D3 D(6,1,2,12) -63.2826 -DE/DX = 0.0005 ! ! D4 D(7,1,2,3) -61.7799 -DE/DX = -0.0007 ! ! D5 D(7,1,2,5) 173.9702 -DE/DX = 0.0003 ! ! D6 D(7,1,2,12) 56.6357 -DE/DX = 0.0005 ! ! D7 D(8,1,2,3) 58.9179 -DE/DX = -0.0007 ! ! D8 D(8,1,2,5) -65.3319 -DE/DX = 0.0003 ! ! D9 D(8,1,2,12) 177.3335 -DE/DX = 0.0005 ! ! D10 D(1,2,3,4) 28.8002 -DE/DX = 0.0045 ! ! D11 D(1,2,3,13) -88.1554 -DE/DX = 0.0017 ! ! D12 D(1,2,3,14) 149.5368 -DE/DX = 0.0016 ! ! D13 D(5,2,3,4) 155.0879 -DE/DX = 0.0026 ! ! D14 D(5,2,3,13) 38.1323 -DE/DX = -0.0002 ! ! D15 D(5,2,3,14) -84.1755 -DE/DX = -0.0002 ! ! D16 D(12,2,3,4) -89.536 -DE/DX = 0.0026 ! ! D17 D(12,2,3,13) 153.5084 -DE/DX = -0.0002 ! ! D18 D(12,2,3,14) 31.2006 -DE/DX = -0.0003 ! ! D19 D(1,2,5,9) -59.8024 -DE/DX = -0.0004 ! ! D20 D(1,2,5,10) 59.8499 -DE/DX = -0.0004 ! ! D21 D(1,2,5,11) -179.7422 -DE/DX = -0.0004 ! ! D22 D(3,2,5,9) 171.6773 -DE/DX = 0.0002 ! ! D23 D(3,2,5,10) -68.6704 -DE/DX = 0.0002 ! ! D24 D(3,2,5,11) 51.7375 -DE/DX = 0.0002 ! ! D25 D(12,2,5,9) 56.8992 -DE/DX = 0.0002 ! ! D26 D(12,2,5,10) 176.5515 -DE/DX = 0.0002 ! ! D27 D(12,2,5,11) -63.0406 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00775326 RMS(Int)= 0.00621473 Iteration 2 RMS(Cart)= 0.00008360 RMS(Int)= 0.00621455 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00621455 Iteration 1 RMS(Cart)= 0.00485690 RMS(Int)= 0.00389098 Iteration 2 RMS(Cart)= 0.00304212 RMS(Int)= 0.00432241 Iteration 3 RMS(Cart)= 0.00190505 RMS(Int)= 0.00495078 Iteration 4 RMS(Cart)= 0.00119283 RMS(Int)= 0.00543808 Iteration 5 RMS(Cart)= 0.00074682 RMS(Int)= 0.00577030 Iteration 6 RMS(Cart)= 0.00046756 RMS(Int)= 0.00598705 Iteration 7 RMS(Cart)= 0.00029271 RMS(Int)= 0.00612579 Iteration 8 RMS(Cart)= 0.00018324 RMS(Int)= 0.00621375 Iteration 9 RMS(Cart)= 0.00011471 RMS(Int)= 0.00626923 Iteration 10 RMS(Cart)= 0.00007181 RMS(Int)= 0.00630412 Iteration 11 RMS(Cart)= 0.00004496 RMS(Int)= 0.00632602 Iteration 12 RMS(Cart)= 0.00002814 RMS(Int)= 0.00633976 Iteration 13 RMS(Cart)= 0.00001762 RMS(Int)= 0.00634836 Iteration 14 RMS(Cart)= 0.00001103 RMS(Int)= 0.00635376 Iteration 15 RMS(Cart)= 0.00000690 RMS(Int)= 0.00635713 Iteration 16 RMS(Cart)= 0.00000432 RMS(Int)= 0.00635925 Iteration 17 RMS(Cart)= 0.00000271 RMS(Int)= 0.00636057 Iteration 18 RMS(Cart)= 0.00000169 RMS(Int)= 0.00636140 Iteration 19 RMS(Cart)= 0.00000106 RMS(Int)= 0.00636192 Iteration 20 RMS(Cart)= 0.00000066 RMS(Int)= 0.00636224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036496 -0.087113 -0.079255 2 6 0 0.048386 0.040765 1.442862 3 6 0 1.449284 -0.100398 2.057607 4 35 0 2.977887 0.550083 0.958515 5 6 0 -0.872514 -0.983773 2.121335 6 1 0 -1.079327 -0.010799 -0.396564 7 1 0 0.530523 0.696876 -0.578743 8 1 0 0.348561 -1.050708 -0.425471 9 1 0 -1.910482 -0.824566 1.821178 10 1 0 -0.593428 -2.003598 1.840961 11 1 0 -0.826706 -0.910140 3.211185 12 1 0 -0.313782 1.040008 1.711430 13 1 0 1.700741 -1.139329 2.260319 14 1 0 1.535462 0.471599 2.976756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529836 0.000000 3 C 2.602671 1.536344 0.000000 4 Br 3.251075 3.012636 1.991923 0.000000 5 C 2.519032 1.535598 2.484986 4.304701 0.000000 6 H 1.092706 2.158214 3.524891 4.314141 2.707262 7 H 1.088870 2.179410 2.903464 2.893838 3.476135 8 H 1.093914 2.184511 2.877561 3.375101 2.825195 9 H 2.768990 2.174646 3.445046 5.150728 1.092163 10 H 2.769534 2.179410 2.800318 4.478202 1.093866 11 H 3.482643 2.190199 2.677042 4.656362 1.093294 12 H 2.133974 1.096258 2.128089 3.412036 2.139133 13 H 3.098185 2.188865 1.087980 2.485942 2.581696 14 H 3.481726 2.179413 1.086022 2.481944 2.940782 6 7 8 9 10 6 H 0.000000 7 H 1.767940 0.000000 8 H 1.766666 1.763704 0.000000 9 H 2.504279 3.746053 3.194033 0.000000 10 H 3.035435 3.796155 2.632880 1.767807 0.000000 11 H 3.726726 4.334527 3.824432 1.764656 1.768497 12 H 2.476670 2.464850 3.062048 2.457261 3.059170 13 H 4.007666 3.577894 3.008274 3.651417 2.487174 14 H 4.295244 3.701651 3.911688 3.858748 3.456705 11 12 13 14 11 H 0.000000 12 H 2.513052 0.000000 13 H 2.710104 3.018126 0.000000 14 H 2.746634 2.311675 1.770787 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.4546592 1.4024429 1.2331289 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.0355579503 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.16D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.024186 0.017942 0.005376 Rot= 0.999977 -0.001540 0.003291 -0.005666 Ang= -0.77 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) = -2732.04565728 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001100618 -0.001854065 0.000113256 2 6 -0.000303027 0.004143256 -0.000221349 3 6 -0.000543171 -0.003101206 -0.000695222 4 35 -0.000853962 0.001711823 0.000393561 5 6 0.000119607 0.000118720 0.002288544 6 1 0.000157985 0.000062058 0.000010484 7 1 0.000162093 0.000077944 -0.000423790 8 1 0.000065843 -0.000009398 0.000331163 9 1 0.000091649 0.000059318 0.000004402 10 1 0.000028212 0.000104276 -0.000014492 11 1 -0.000215359 -0.000223983 0.000188093 12 1 0.000217090 0.000036407 -0.001373072 13 1 0.000414753 -0.000027432 -0.001471163 14 1 -0.000442331 -0.001097718 0.000869585 ------------------------------------------------------------------- Cartesian Forces: Max 0.004143256 RMS 0.001073309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002024094 RMS 0.000776163 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 10 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00304 0.00360 0.01560 0.04017 0.04659 Eigenvalues --- 0.05273 0.05382 0.05432 0.05535 0.05603 Eigenvalues --- 0.05829 0.12386 0.13303 0.13740 0.13992 Eigenvalues --- 0.14773 0.15843 0.16019 0.16338 0.16737 Eigenvalues --- 0.17776 0.18769 0.25329 0.27802 0.29825 Eigenvalues --- 0.32914 0.34236 0.34349 0.34376 0.34684 Eigenvalues --- 0.34822 0.35026 0.35256 0.35547 0.35833 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.53042253D-04 EMin= 3.03968151D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02266297 RMS(Int)= 0.00037164 Iteration 2 RMS(Cart)= 0.00039041 RMS(Int)= 0.00006341 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00006341 Iteration 1 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000293 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000336 Iteration 4 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89097 0.00003 0.00000 -0.00026 -0.00026 2.89072 R2 2.06492 -0.00015 0.00000 0.00004 0.00004 2.06495 R3 2.05767 0.00033 0.00000 -0.00007 -0.00007 2.05759 R4 2.06720 -0.00007 0.00000 0.00040 0.00040 2.06760 R5 2.90327 -0.00143 0.00000 -0.00420 -0.00420 2.89907 R6 2.90186 0.00104 0.00000 0.00066 0.00066 2.90252 R7 2.07163 -0.00037 0.00000 0.00008 0.00008 2.07170 R8 3.76419 -0.00031 0.00000 -0.00060 -0.00060 3.76359 R9 2.05598 -0.00015 0.00000 0.00048 0.00048 2.05647 R10 2.05228 0.00012 0.00000 0.00034 0.00034 2.05262 R11 2.06389 -0.00008 0.00000 0.00003 0.00003 2.06392 R12 2.06711 -0.00009 0.00000 -0.00014 -0.00014 2.06696 R13 2.06603 0.00016 0.00000 -0.00019 -0.00019 2.06583 A1 1.91350 0.00006 0.00000 0.00161 0.00161 1.91512 A2 1.94693 0.00053 0.00000 -0.00039 -0.00039 1.94654 A3 1.94873 -0.00059 0.00000 -0.00016 -0.00016 1.94856 A4 1.88965 -0.00018 0.00000 -0.00018 -0.00018 1.88947 A5 1.88131 0.00019 0.00000 -0.00053 -0.00053 1.88078 A6 1.88152 -0.00001 0.00000 -0.00039 -0.00039 1.88113 A7 2.02754 -0.00161 0.00000 -0.01014 -0.01025 2.01729 A8 1.92896 0.00160 0.00000 0.02418 0.02424 1.95320 A9 1.87718 0.00026 0.00000 -0.01455 -0.01463 1.86255 A10 1.88466 -0.00076 0.00000 -0.00221 -0.00217 1.88249 A11 1.86185 0.00105 0.00000 0.00184 0.00173 1.86358 A12 1.87736 -0.00051 0.00000 0.00064 0.00072 1.87808 A13 2.03639 -0.00189 0.00000 -0.00405 -0.00426 2.03213 A14 1.95308 0.00038 0.00000 -0.01214 -0.01225 1.94083 A15 1.94187 0.00015 0.00000 0.01315 0.01311 1.95498 A16 1.81036 0.00120 0.00000 -0.01872 -0.01897 1.79139 A17 1.80709 0.00025 0.00000 0.02196 0.02183 1.82892 A18 1.90383 0.00000 0.00000 0.00038 0.00044 1.90428 A19 1.92971 -0.00017 0.00000 -0.00037 -0.00037 1.92934 A20 1.93454 -0.00016 0.00000 0.00025 0.00025 1.93479 A21 1.95021 0.00052 0.00000 -0.00005 -0.00005 1.95016 A22 1.88382 0.00009 0.00000 -0.00017 -0.00017 1.88365 A23 1.87965 -0.00015 0.00000 0.00017 0.00017 1.87981 A24 1.88347 -0.00014 0.00000 0.00018 0.00018 1.88365 D1 3.10166 -0.00054 0.00000 0.00577 0.00571 3.10737 D2 0.94702 0.00040 0.00000 -0.00362 -0.00365 0.94337 D3 -1.09770 -0.00002 0.00000 -0.00915 -0.00907 -1.10677 D4 -1.08856 -0.00039 0.00000 0.00635 0.00630 -1.08226 D5 3.03998 0.00055 0.00000 -0.00304 -0.00306 3.03692 D6 0.99526 0.00013 0.00000 -0.00856 -0.00848 0.98678 D7 1.01799 -0.00045 0.00000 0.00548 0.00542 1.02340 D8 -1.13666 0.00049 0.00000 -0.00391 -0.00394 -1.14060 D9 3.10180 0.00007 0.00000 -0.00944 -0.00936 3.09244 D10 0.56548 0.00170 0.00000 0.00000 0.00001 0.56549 D11 -1.51536 0.00119 0.00000 0.03786 0.03777 -1.47759 D12 2.63309 0.00080 0.00000 0.03655 0.03659 2.66967 D13 2.74298 0.00202 0.00000 0.02301 0.02301 2.76599 D14 0.66214 0.00151 0.00000 0.06087 0.06077 0.72291 D15 -1.47260 0.00112 0.00000 0.05956 0.05959 -1.41301 D16 -1.52663 0.00159 0.00000 0.02361 0.02365 -1.50298 D17 2.67571 0.00108 0.00000 0.06146 0.06141 2.73712 D18 0.54097 0.00069 0.00000 0.06016 0.06023 0.60120 D19 -1.04892 -0.00075 0.00000 0.00179 0.00179 -1.04713 D20 1.03942 -0.00085 0.00000 0.00149 0.00150 1.04091 D21 3.14091 -0.00079 0.00000 0.00186 0.00186 -3.14041 D22 2.99906 0.00074 0.00000 -0.00069 -0.00073 2.99833 D23 -1.19579 0.00063 0.00000 -0.00098 -0.00102 -1.19682 D24 0.90570 0.00069 0.00000 -0.00062 -0.00066 0.90504 D25 0.99569 0.00015 0.00000 -0.00205 -0.00201 0.99368 D26 3.08403 0.00004 0.00000 -0.00235 -0.00231 3.08172 D27 -1.09766 0.00011 0.00000 -0.00198 -0.00194 -1.09961 Item Value Threshold Converged? Maximum Force 0.002252 0.000450 NO RMS Force 0.000699 0.000300 NO Maximum Displacement 0.094473 0.001800 NO RMS Displacement 0.022696 0.001200 NO Predicted change in Energy=-2.308399D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025530 -0.086711 -0.083116 2 6 0 0.042164 0.034317 1.440286 3 6 0 1.441830 -0.099580 2.053916 4 35 0 2.960121 0.571915 0.953740 5 6 0 -0.876704 -0.980122 2.137228 6 1 0 -1.064530 -0.012240 -0.413244 7 1 0 0.545136 0.701081 -0.572278 8 1 0 0.366643 -1.047637 -0.429436 9 1 0 -1.915610 -0.824808 1.838215 10 1 0 -0.599213 -2.004049 1.870869 11 1 0 -0.827020 -0.890364 3.225595 12 1 0 -0.319554 1.037827 1.693267 13 1 0 1.704709 -1.143939 2.210326 14 1 0 1.525668 0.433217 2.996748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529701 0.000000 3 C 2.592338 1.534123 0.000000 4 Br 3.228463 3.006694 1.991607 0.000000 5 C 2.540199 1.535947 2.481510 4.304728 0.000000 6 H 1.092726 2.159285 3.518003 4.290419 2.734407 7 H 1.088832 2.178983 2.888254 2.859644 3.491346 8 H 1.094128 2.184438 2.867381 3.355927 2.852759 9 H 2.794405 2.174700 3.441639 5.148386 1.092180 10 H 2.797026 2.179841 2.797564 4.488382 1.093789 11 H 3.497973 2.190399 2.673172 4.652098 1.093192 12 H 2.122868 1.096298 2.127495 3.394148 2.140008 13 H 3.061264 2.178372 1.088235 2.469660 2.587638 14 H 3.487421 2.186888 1.086202 2.500155 2.916795 6 7 8 9 10 6 H 0.000000 7 H 1.767808 0.000000 8 H 1.766512 1.763598 0.000000 9 H 2.540408 3.767504 3.224992 0.000000 10 H 3.066104 3.820501 2.671892 1.767647 0.000000 11 H 3.750822 4.340432 3.848223 1.764695 1.768467 12 H 2.468809 2.448220 3.053832 2.457196 3.059863 13 H 3.979013 3.534345 2.961087 3.653357 2.482555 14 H 4.305299 3.710949 3.908324 3.842813 3.423885 11 12 13 14 11 H 0.000000 12 H 2.514652 0.000000 13 H 2.739475 3.020777 0.000000 14 H 2.709129 2.338688 1.771422 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.4477701 1.4095255 1.2374070 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.4825877234 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.23D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.018531 -0.001186 -0.000158 Rot= 0.999994 0.000476 -0.000556 -0.003274 Ang= 0.38 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04588811 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000540424 -0.004401384 0.000309630 2 6 0.000553584 0.008191226 0.000419381 3 6 0.000363057 -0.006966061 -0.002147212 4 35 -0.000362315 0.003143820 0.001463438 5 6 0.000043390 0.000040296 -0.000039882 6 1 0.000024001 -0.000008344 0.000054453 7 1 -0.000004173 0.000025712 -0.000011877 8 1 -0.000006000 -0.000009543 0.000091864 9 1 0.000041538 -0.000003828 -0.000006069 10 1 -0.000014368 -0.000035034 0.000001664 11 1 -0.000018410 -0.000005131 0.000047874 12 1 -0.000000519 0.000020161 -0.000082487 13 1 0.000006977 0.000019710 -0.000050849 14 1 -0.000086338 -0.000011600 -0.000049926 ------------------------------------------------------------------- Cartesian Forces: Max 0.008191226 RMS 0.001907428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004391604 RMS 0.000898956 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 10 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.31D-04 DEPred=-2.31D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 1.0163D+00 4.3492D-01 Trust test= 1.00D+00 RLast= 1.45D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00304 0.00360 0.01587 0.03972 0.04700 Eigenvalues --- 0.05267 0.05347 0.05418 0.05524 0.05600 Eigenvalues --- 0.05823 0.12397 0.13336 0.13699 0.14040 Eigenvalues --- 0.14777 0.15813 0.15995 0.16264 0.16705 Eigenvalues --- 0.17732 0.18775 0.25315 0.27801 0.29860 Eigenvalues --- 0.32801 0.34233 0.34349 0.34376 0.34685 Eigenvalues --- 0.34822 0.35040 0.35254 0.35480 0.35808 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.65730929D-07 EMin= 3.04004891D-03 Quartic linear search produced a step of 0.01673. Iteration 1 RMS(Cart)= 0.00073642 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000109 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89072 -0.00007 -0.00000 -0.00001 -0.00002 2.89070 R2 2.06495 -0.00004 0.00000 -0.00011 -0.00011 2.06485 R3 2.05759 0.00002 -0.00000 0.00001 0.00001 2.05760 R4 2.06760 -0.00002 0.00001 -0.00008 -0.00007 2.06753 R5 2.89907 -0.00005 -0.00007 -0.00008 -0.00015 2.89892 R6 2.90252 -0.00003 0.00001 -0.00026 -0.00025 2.90227 R7 2.07170 -0.00000 0.00000 0.00001 0.00001 2.07171 R8 3.76359 -0.00002 -0.00001 -0.00012 -0.00013 3.76346 R9 2.05647 -0.00002 0.00001 -0.00007 -0.00006 2.05641 R10 2.05262 -0.00006 0.00001 -0.00016 -0.00016 2.05247 R11 2.06392 -0.00004 0.00000 -0.00010 -0.00010 2.06382 R12 2.06696 0.00003 -0.00000 0.00009 0.00008 2.06705 R13 2.06583 0.00005 -0.00000 0.00013 0.00013 2.06596 A1 1.91512 -0.00005 0.00003 -0.00037 -0.00034 1.91477 A2 1.94654 0.00004 -0.00001 0.00029 0.00029 1.94683 A3 1.94856 -0.00012 -0.00000 -0.00078 -0.00079 1.94778 A4 1.88947 0.00002 -0.00000 0.00026 0.00026 1.88973 A5 1.88078 0.00006 -0.00001 0.00015 0.00014 1.88091 A6 1.88113 0.00005 -0.00001 0.00049 0.00048 1.88162 A7 2.01729 0.00043 -0.00017 -0.00035 -0.00052 2.01677 A8 1.95320 -0.00166 0.00041 -0.00016 0.00025 1.95345 A9 1.86255 0.00123 -0.00024 -0.00034 -0.00059 1.86196 A10 1.88249 0.00006 -0.00004 0.00007 0.00003 1.88252 A11 1.86358 0.00004 0.00003 0.00039 0.00042 1.86400 A12 1.87808 -0.00003 0.00001 0.00048 0.00049 1.87857 A13 2.03213 -0.00002 -0.00007 0.00013 0.00006 2.03219 A14 1.94083 0.00093 -0.00020 0.00006 -0.00014 1.94068 A15 1.95498 -0.00100 0.00022 -0.00067 -0.00045 1.95453 A16 1.79139 0.00157 -0.00032 -0.00004 -0.00036 1.79103 A17 1.82892 -0.00144 0.00037 0.00024 0.00060 1.82952 A18 1.90428 0.00006 0.00001 0.00036 0.00037 1.90465 A19 1.92934 -0.00003 -0.00001 -0.00023 -0.00024 1.92910 A20 1.93479 0.00003 0.00000 0.00022 0.00023 1.93502 A21 1.95016 0.00003 -0.00000 0.00025 0.00025 1.95042 A22 1.88365 -0.00001 -0.00000 -0.00017 -0.00018 1.88347 A23 1.87981 -0.00000 0.00000 -0.00007 -0.00007 1.87975 A24 1.88365 -0.00002 0.00000 -0.00002 -0.00002 1.88364 D1 3.10737 -0.00074 0.00010 -0.00135 -0.00126 3.10612 D2 0.94337 0.00024 -0.00006 -0.00103 -0.00109 0.94228 D3 -1.10677 0.00044 -0.00015 -0.00131 -0.00146 -1.10823 D4 -1.08226 -0.00072 0.00011 -0.00108 -0.00098 -1.08324 D5 3.03692 0.00026 -0.00005 -0.00076 -0.00081 3.03611 D6 0.98678 0.00046 -0.00014 -0.00104 -0.00119 0.98560 D7 1.02340 -0.00071 0.00009 -0.00080 -0.00071 1.02270 D8 -1.14060 0.00027 -0.00007 -0.00047 -0.00054 -1.14114 D9 3.09244 0.00047 -0.00016 -0.00076 -0.00091 3.09153 D10 0.56549 0.00439 0.00000 0.00000 -0.00000 0.56549 D11 -1.47759 0.00164 0.00063 -0.00009 0.00054 -1.47705 D12 2.66967 0.00161 0.00061 -0.00012 0.00049 2.67016 D13 2.76599 0.00254 0.00038 -0.00042 -0.00003 2.76596 D14 0.72291 -0.00021 0.00102 -0.00050 0.00051 0.72342 D15 -1.41301 -0.00024 0.00100 -0.00054 0.00046 -1.41255 D16 -1.50298 0.00255 0.00040 0.00037 0.00076 -1.50222 D17 2.73712 -0.00019 0.00103 0.00028 0.00131 2.73843 D18 0.60120 -0.00023 0.00101 0.00024 0.00125 0.60246 D19 -1.04713 -0.00037 0.00003 0.00088 0.00091 -1.04622 D20 1.04091 -0.00039 0.00003 0.00065 0.00068 1.04159 D21 -3.14041 -0.00037 0.00003 0.00095 0.00098 -3.13943 D22 2.99833 0.00023 -0.00001 0.00139 0.00138 2.99971 D23 -1.19682 0.00021 -0.00002 0.00117 0.00115 -1.19566 D24 0.90504 0.00023 -0.00001 0.00147 0.00146 0.90650 D25 0.99368 0.00017 -0.00003 0.00066 0.00063 0.99431 D26 3.08172 0.00015 -0.00004 0.00044 0.00040 3.08212 D27 -1.09961 0.00017 -0.00003 0.00074 0.00071 -1.09890 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.002170 0.001800 NO RMS Displacement 0.000737 0.001200 YES Predicted change in Energy=-3.259140D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025309 -0.086394 -0.082936 2 6 0 0.042069 0.034408 1.440489 3 6 0 1.441828 -0.099817 2.053636 4 35 0 2.959907 0.571634 0.953268 5 6 0 -0.876686 -0.979977 2.137373 6 1 0 -1.064413 -0.013017 -0.412796 7 1 0 0.544659 0.701876 -0.572152 8 1 0 0.367648 -1.047217 -0.428537 9 1 0 -1.915351 -0.825134 1.837472 10 1 0 -0.598863 -2.004049 1.871733 11 1 0 -0.827974 -0.889714 3.225809 12 1 0 -0.319496 1.038123 1.692895 13 1 0 1.704676 -1.144282 2.209178 14 1 0 1.525414 0.432466 2.996685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529692 0.000000 3 C 2.591836 1.534045 0.000000 4 Br 3.227730 3.006622 1.991537 0.000000 5 C 2.540296 1.535817 2.481371 4.304538 0.000000 6 H 1.092670 2.158985 3.517395 4.289884 2.733791 7 H 1.088837 2.179182 2.888320 2.859597 3.491472 8 H 1.094091 2.183843 2.865766 3.354083 2.852504 9 H 2.793915 2.174373 3.441433 5.147904 1.092127 10 H 2.797695 2.179924 2.797071 4.488047 1.093834 11 H 3.498198 2.190513 2.673935 4.652744 1.093259 12 H 2.122418 1.096304 2.127747 3.393987 2.140268 13 H 3.060353 2.178177 1.088204 2.469268 2.587582 14 H 3.486836 2.186437 1.086118 2.500538 2.916075 6 7 8 9 10 6 H 0.000000 7 H 1.767931 0.000000 8 H 1.766526 1.763884 0.000000 9 H 2.539160 3.766922 3.224313 0.000000 10 H 3.065945 3.821289 2.672248 1.767528 0.000000 11 H 3.750194 4.340714 3.848190 1.764664 1.768547 12 H 2.468548 2.447502 3.053077 2.457515 3.060202 13 H 3.977733 3.534082 2.958818 3.653028 2.481805 14 H 4.304674 3.710938 3.906664 3.842420 3.422670 11 12 13 14 11 H 0.000000 12 H 2.514941 0.000000 13 H 2.740923 3.021045 0.000000 14 H 2.709076 2.338885 1.771563 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.4493728 1.4097328 1.2376175 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.5051077729 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.23D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000510 0.000069 -0.000004 Rot= 1.000000 -0.000008 -0.000070 0.000043 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04588844 A.U. after 6 cycles NFock= 6 Conv=0.62D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000595440 -0.004505782 0.000377355 2 6 0.000646948 0.008278499 0.000306709 3 6 0.000318343 -0.006966894 -0.002161959 4 35 -0.000346493 0.003179429 0.001479407 5 6 -0.000003262 0.000011136 -0.000011766 6 1 0.000001120 0.000000695 0.000000685 7 1 -0.000003305 0.000000848 0.000003122 8 1 0.000001131 -0.000004812 0.000002811 9 1 -0.000003758 -0.000003194 -0.000000065 10 1 -0.000002179 -0.000002524 0.000000798 11 1 0.000001136 -0.000000293 0.000001190 12 1 -0.000000454 -0.000001926 0.000008484 13 1 -0.000004682 0.000008665 -0.000007401 14 1 -0.000009105 0.000006152 0.000000627 ------------------------------------------------------------------- Cartesian Forces: Max 0.008278499 RMS 0.001924630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004440572 RMS 0.000908214 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 10 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.33D-07 DEPred=-3.26D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 5.15D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00302 0.00362 0.01578 0.03965 0.04737 Eigenvalues --- 0.05252 0.05393 0.05422 0.05547 0.05617 Eigenvalues --- 0.05825 0.12233 0.13264 0.13560 0.13755 Eigenvalues --- 0.14644 0.15735 0.15927 0.16387 0.16986 Eigenvalues --- 0.17753 0.18775 0.25336 0.27769 0.29758 Eigenvalues --- 0.32993 0.34225 0.34347 0.34375 0.34695 Eigenvalues --- 0.34818 0.34978 0.35212 0.35542 0.36162 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.97177358D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00975 -0.00975 Iteration 1 RMS(Cart)= 0.00007848 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89070 -0.00000 -0.00000 0.00001 0.00001 2.89070 R2 2.06485 -0.00000 -0.00000 -0.00000 -0.00000 2.06485 R3 2.05760 -0.00000 0.00000 -0.00001 -0.00001 2.05760 R4 2.06753 0.00000 -0.00000 0.00001 0.00001 2.06754 R5 2.89892 0.00002 -0.00000 0.00006 0.00006 2.89898 R6 2.90227 -0.00000 -0.00000 -0.00002 -0.00002 2.90225 R7 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 R8 3.76346 -0.00001 -0.00000 -0.00007 -0.00007 3.76339 R9 2.05641 -0.00001 -0.00000 -0.00003 -0.00003 2.05638 R10 2.05247 0.00000 -0.00000 0.00000 0.00000 2.05247 R11 2.06382 0.00000 -0.00000 0.00001 0.00001 2.06383 R12 2.06705 0.00000 0.00000 0.00001 0.00001 2.06705 R13 2.06596 0.00000 0.00000 0.00001 0.00001 2.06597 A1 1.91477 -0.00000 -0.00000 -0.00000 -0.00000 1.91477 A2 1.94683 -0.00000 0.00000 -0.00001 -0.00001 1.94682 A3 1.94778 -0.00000 -0.00001 -0.00003 -0.00004 1.94774 A4 1.88973 0.00000 0.00000 -0.00001 -0.00001 1.88972 A5 1.88091 0.00000 0.00000 0.00001 0.00002 1.88093 A6 1.88162 0.00000 0.00000 0.00004 0.00005 1.88166 A7 2.01677 0.00050 -0.00001 -0.00005 -0.00005 2.01672 A8 1.95345 -0.00173 0.00000 -0.00005 -0.00005 1.95340 A9 1.86196 0.00127 -0.00001 0.00009 0.00009 1.86204 A10 1.88252 0.00008 0.00000 0.00008 0.00008 1.88260 A11 1.86400 -0.00001 0.00000 -0.00002 -0.00002 1.86398 A12 1.87857 -0.00004 0.00000 -0.00005 -0.00004 1.87853 A13 2.03219 -0.00001 0.00000 0.00002 0.00002 2.03221 A14 1.94068 0.00092 -0.00000 -0.00004 -0.00004 1.94064 A15 1.95453 -0.00092 -0.00000 -0.00008 -0.00008 1.95445 A16 1.79103 0.00159 -0.00000 0.00000 -0.00000 1.79102 A17 1.82952 -0.00151 0.00001 0.00005 0.00005 1.82957 A18 1.90465 0.00002 0.00000 0.00007 0.00007 1.90472 A19 1.92910 0.00001 -0.00000 0.00003 0.00003 1.92913 A20 1.93502 0.00000 0.00000 0.00003 0.00003 1.93505 A21 1.95042 -0.00000 0.00000 -0.00001 -0.00000 1.95041 A22 1.88347 -0.00000 -0.00000 -0.00003 -0.00003 1.88344 A23 1.87975 -0.00000 -0.00000 -0.00000 -0.00000 1.87975 A24 1.88364 -0.00000 -0.00000 -0.00003 -0.00003 1.88361 D1 3.10612 -0.00072 -0.00001 -0.00008 -0.00009 3.10603 D2 0.94228 0.00025 -0.00001 -0.00010 -0.00011 0.94216 D3 -1.10823 0.00047 -0.00001 -0.00007 -0.00009 -1.10832 D4 -1.08324 -0.00072 -0.00001 -0.00010 -0.00011 -1.08335 D5 3.03611 0.00025 -0.00001 -0.00012 -0.00013 3.03597 D6 0.98560 0.00047 -0.00001 -0.00009 -0.00011 0.98549 D7 1.02270 -0.00072 -0.00001 -0.00008 -0.00008 1.02261 D8 -1.14114 0.00025 -0.00001 -0.00010 -0.00010 -1.14125 D9 3.09153 0.00047 -0.00001 -0.00007 -0.00008 3.09145 D10 0.56549 0.00444 -0.00000 0.00000 0.00000 0.56549 D11 -1.47705 0.00166 0.00001 0.00002 0.00003 -1.47702 D12 2.67016 0.00164 0.00000 0.00002 0.00002 2.67018 D13 2.76596 0.00256 -0.00000 -0.00004 -0.00004 2.76592 D14 0.72342 -0.00022 0.00000 -0.00002 -0.00002 0.72340 D15 -1.41255 -0.00025 0.00000 -0.00002 -0.00002 -1.41257 D16 -1.50222 0.00254 0.00001 -0.00007 -0.00006 -1.50228 D17 2.73843 -0.00023 0.00001 -0.00005 -0.00004 2.73839 D18 0.60246 -0.00026 0.00001 -0.00005 -0.00004 0.60242 D19 -1.04622 -0.00037 0.00001 -0.00011 -0.00010 -1.04632 D20 1.04159 -0.00037 0.00001 -0.00011 -0.00010 1.04149 D21 -3.13943 -0.00037 0.00001 -0.00012 -0.00011 -3.13954 D22 2.99971 0.00019 0.00001 -0.00007 -0.00005 2.99966 D23 -1.19566 0.00019 0.00001 -0.00007 -0.00005 -1.19572 D24 0.90650 0.00019 0.00001 -0.00008 -0.00007 0.90643 D25 0.99431 0.00018 0.00001 -0.00005 -0.00005 0.99426 D26 3.08212 0.00018 0.00000 -0.00005 -0.00005 3.08207 D27 -1.09890 0.00018 0.00001 -0.00007 -0.00006 -1.09896 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000246 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-1.235083D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5297 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0888 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.534 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5358 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0963 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9915 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0882 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0861 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0921 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0938 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.7083 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.545 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.5995 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.2733 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.7684 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.8086 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.5525 -DE/DX = 0.0005 ! ! A8 A(1,2,5) 111.9246 -DE/DX = -0.0017 ! ! A9 A(1,2,12) 106.6823 -DE/DX = 0.0013 ! ! A10 A(3,2,5) 107.8604 -DE/DX = 0.0001 ! ! A11 A(3,2,12) 106.7992 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.6342 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.4361 -DE/DX = 0.0 ! ! A14 A(2,3,13) 111.1929 -DE/DX = 0.0009 ! ! A15 A(2,3,14) 111.9863 -DE/DX = -0.0009 ! ! A16 A(4,3,13) 102.6183 -DE/DX = 0.0016 ! ! A17 A(4,3,14) 104.8238 -DE/DX = -0.0015 ! ! A18 A(13,3,14) 109.1284 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.5294 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.8685 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.7506 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.9151 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.7017 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9244 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 177.9673 -DE/DX = -0.0007 ! ! D2 D(6,1,2,5) 53.9885 -DE/DX = 0.0002 ! ! D3 D(6,1,2,12) -63.4971 -DE/DX = 0.0005 ! ! D4 D(7,1,2,3) -62.0651 -DE/DX = -0.0007 ! ! D5 D(7,1,2,5) 173.9561 -DE/DX = 0.0002 ! ! D6 D(7,1,2,12) 56.4705 -DE/DX = 0.0005 ! ! D7 D(8,1,2,3) 58.5962 -DE/DX = -0.0007 ! ! D8 D(8,1,2,5) -65.3826 -DE/DX = 0.0002 ! ! D9 D(8,1,2,12) 177.1318 -DE/DX = 0.0005 ! ! D10 D(1,2,3,4) 32.4002 -DE/DX = 0.0044 ! ! D11 D(1,2,3,13) -84.6287 -DE/DX = 0.0017 ! ! D12 D(1,2,3,14) 152.989 -DE/DX = 0.0016 ! ! D13 D(5,2,3,4) 158.4777 -DE/DX = 0.0026 ! ! D14 D(5,2,3,13) 41.4488 -DE/DX = -0.0002 ! ! D15 D(5,2,3,14) -80.9334 -DE/DX = -0.0002 ! ! D16 D(12,2,3,4) -86.0707 -DE/DX = 0.0025 ! ! D17 D(12,2,3,13) 156.9004 -DE/DX = -0.0002 ! ! D18 D(12,2,3,14) 34.5182 -DE/DX = -0.0003 ! ! D19 D(1,2,5,9) -59.9441 -DE/DX = -0.0004 ! ! D20 D(1,2,5,10) 59.6787 -DE/DX = -0.0004 ! ! D21 D(1,2,5,11) -179.8761 -DE/DX = -0.0004 ! ! D22 D(3,2,5,9) 171.8707 -DE/DX = 0.0002 ! ! D23 D(3,2,5,10) -68.5065 -DE/DX = 0.0002 ! ! D24 D(3,2,5,11) 51.9388 -DE/DX = 0.0002 ! ! D25 D(12,2,5,9) 56.9696 -DE/DX = 0.0002 ! ! D26 D(12,2,5,10) 176.5924 -DE/DX = 0.0002 ! ! D27 D(12,2,5,11) -62.9624 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00779899 RMS(Int)= 0.00621615 Iteration 2 RMS(Cart)= 0.00008315 RMS(Int)= 0.00621597 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00621597 Iteration 1 RMS(Cart)= 0.00488793 RMS(Int)= 0.00389365 Iteration 2 RMS(Cart)= 0.00306301 RMS(Int)= 0.00432526 Iteration 3 RMS(Cart)= 0.00191903 RMS(Int)= 0.00495423 Iteration 4 RMS(Cart)= 0.00120215 RMS(Int)= 0.00544226 Iteration 5 RMS(Cart)= 0.00075301 RMS(Int)= 0.00577516 Iteration 6 RMS(Cart)= 0.00047165 RMS(Int)= 0.00599245 Iteration 7 RMS(Cart)= 0.00029541 RMS(Int)= 0.00613161 Iteration 8 RMS(Cart)= 0.00018502 RMS(Int)= 0.00621988 Iteration 9 RMS(Cart)= 0.00011588 RMS(Int)= 0.00627558 Iteration 10 RMS(Cart)= 0.00007258 RMS(Int)= 0.00631062 Iteration 11 RMS(Cart)= 0.00004545 RMS(Int)= 0.00633263 Iteration 12 RMS(Cart)= 0.00002847 RMS(Int)= 0.00634644 Iteration 13 RMS(Cart)= 0.00001783 RMS(Int)= 0.00635510 Iteration 14 RMS(Cart)= 0.00001117 RMS(Int)= 0.00636052 Iteration 15 RMS(Cart)= 0.00000699 RMS(Int)= 0.00636392 Iteration 16 RMS(Cart)= 0.00000438 RMS(Int)= 0.00636605 Iteration 17 RMS(Cart)= 0.00000274 RMS(Int)= 0.00636739 Iteration 18 RMS(Cart)= 0.00000172 RMS(Int)= 0.00636822 Iteration 19 RMS(Cart)= 0.00000108 RMS(Int)= 0.00636874 Iteration 20 RMS(Cart)= 0.00000067 RMS(Int)= 0.00636907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034301 -0.098406 -0.080336 2 6 0 0.050970 0.041555 1.440575 3 6 0 1.450201 -0.109310 2.051155 4 35 0 2.966185 0.618965 0.984446 5 6 0 -0.875911 -0.972227 2.127492 6 1 0 -1.076343 -0.020359 -0.399702 7 1 0 0.536874 0.678534 -0.586023 8 1 0 0.346641 -1.067007 -0.417621 9 1 0 -1.913038 -0.807548 1.827475 10 1 0 -0.604932 -1.995953 1.853542 11 1 0 -0.828144 -0.891587 3.216733 12 1 0 -0.302674 1.045431 1.703380 13 1 0 1.716425 -1.153228 2.204500 14 1 0 1.526156 0.420045 2.996500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529715 0.000000 3 C 2.597521 1.534085 0.000000 4 Br 3.263632 3.006649 1.991598 0.000000 5 C 2.519201 1.535812 2.482187 4.312790 0.000000 6 H 1.092675 2.159001 3.521084 4.320490 2.707939 7 H 1.088851 2.179207 2.899926 2.893350 3.476225 8 H 1.094105 2.183855 2.868777 3.416183 2.825105 9 H 2.769888 2.174395 3.442229 5.152908 1.092136 10 H 2.768789 2.179951 2.796792 4.510654 1.093843 11 H 3.482813 2.190509 2.676076 4.654225 1.093266 12 H 2.135891 1.096311 2.127661 3.374045 2.139958 13 H 3.065642 2.187425 1.088189 2.488192 2.599788 14 H 3.488657 2.177230 1.086122 2.482260 2.909213 6 7 8 9 10 6 H 0.000000 7 H 1.767947 0.000000 8 H 1.766544 1.763934 0.000000 9 H 2.506001 3.746396 3.195923 0.000000 10 H 3.033531 3.795798 2.631846 1.767521 0.000000 11 H 3.728168 4.334686 3.823535 1.764679 1.768541 12 H 2.481416 2.465932 3.063111 2.458089 3.060053 13 H 3.983066 3.540298 2.959605 3.665330 2.494404 14 H 4.301295 3.725582 3.906251 3.834273 3.418323 11 12 13 14 11 H 0.000000 12 H 2.513642 0.000000 13 H 2.750982 3.026877 0.000000 14 H 2.703998 2.325486 1.771624 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.4928549 1.3983104 1.2297128 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 326.9536768202 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.23D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.025944 0.018652 0.006199 Rot= 0.999977 -0.001652 0.003560 -0.005499 Ang= -0.77 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) = -2732.04639877 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001088348 -0.001819820 0.000126768 2 6 -0.000295525 0.004017518 -0.000201801 3 6 -0.000538639 -0.003023183 -0.000706940 4 35 -0.000884034 0.001633527 0.000422500 5 6 0.000117441 0.000135543 0.002281036 6 1 0.000161710 0.000072997 0.000002859 7 1 0.000184064 0.000093523 -0.000433058 8 1 0.000053172 0.000002947 0.000338067 9 1 0.000090833 0.000056023 -0.000000297 10 1 0.000027214 0.000099976 -0.000014194 11 1 -0.000215164 -0.000219574 0.000187199 12 1 0.000223607 0.000017402 -0.001361254 13 1 0.000417874 0.000065347 -0.001455716 14 1 -0.000430901 -0.001132226 0.000814830 ------------------------------------------------------------------- Cartesian Forces: Max 0.004017518 RMS 0.001051502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001980842 RMS 0.000772661 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 11 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00302 0.00362 0.01581 0.04012 0.04702 Eigenvalues --- 0.05257 0.05420 0.05427 0.05556 0.05621 Eigenvalues --- 0.05830 0.12223 0.13245 0.13545 0.13782 Eigenvalues --- 0.14661 0.15741 0.15939 0.16393 0.16994 Eigenvalues --- 0.17735 0.18765 0.25328 0.27751 0.29770 Eigenvalues --- 0.33001 0.34225 0.34347 0.34376 0.34695 Eigenvalues --- 0.34817 0.34977 0.35213 0.35545 0.36163 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.45032697D-04 EMin= 3.02202900D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02240244 RMS(Int)= 0.00036476 Iteration 2 RMS(Cart)= 0.00038500 RMS(Int)= 0.00006264 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00006264 Iteration 1 RMS(Cart)= 0.00000455 RMS(Int)= 0.00000360 Iteration 2 RMS(Cart)= 0.00000285 RMS(Int)= 0.00000400 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000458 Iteration 4 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000504 Iteration 5 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89074 0.00003 0.00000 -0.00020 -0.00020 2.89055 R2 2.06486 -0.00015 0.00000 -0.00005 -0.00005 2.06480 R3 2.05763 0.00036 0.00000 -0.00007 -0.00007 2.05756 R4 2.06756 -0.00009 0.00000 0.00039 0.00039 2.06795 R5 2.89900 -0.00144 0.00000 -0.00337 -0.00337 2.89563 R6 2.90226 0.00104 0.00000 0.00034 0.00034 2.90260 R7 2.07173 -0.00038 0.00000 0.00005 0.00005 2.07178 R8 3.76357 -0.00030 0.00000 -0.00139 -0.00139 3.76219 R9 2.05638 -0.00017 0.00000 0.00002 0.00002 2.05640 R10 2.05247 0.00013 0.00000 0.00027 0.00027 2.05275 R11 2.06384 -0.00008 0.00000 0.00010 0.00010 2.06393 R12 2.06706 -0.00008 0.00000 0.00001 0.00001 2.06707 R13 2.06597 0.00016 0.00000 -0.00003 -0.00003 2.06595 A1 1.91476 0.00007 0.00000 0.00138 0.00138 1.91614 A2 1.94682 0.00052 0.00000 -0.00020 -0.00020 1.94662 A3 1.94775 -0.00059 0.00000 -0.00119 -0.00119 1.94656 A4 1.88973 -0.00018 0.00000 -0.00026 -0.00026 1.88947 A5 1.88092 0.00019 0.00000 -0.00024 -0.00024 1.88068 A6 1.88166 -0.00001 0.00000 0.00050 0.00050 1.88216 A7 2.02368 -0.00164 0.00000 -0.01091 -0.01102 2.01266 A8 1.92907 0.00161 0.00000 0.02338 0.02344 1.95251 A9 1.87983 0.00026 0.00000 -0.01343 -0.01352 1.86631 A10 1.88339 -0.00072 0.00000 -0.00095 -0.00091 1.88248 A11 1.86383 0.00104 0.00000 0.00141 0.00129 1.86512 A12 1.87816 -0.00052 0.00000 0.00035 0.00042 1.87857 A13 2.03213 -0.00197 0.00000 -0.00439 -0.00458 2.02755 A14 1.95365 0.00040 0.00000 -0.01237 -0.01249 1.94116 A15 1.94151 0.00017 0.00000 0.01157 0.01154 1.95305 A16 1.81321 0.00120 0.00000 -0.01849 -0.01876 1.79445 A17 1.80774 0.00030 0.00000 0.02265 0.02255 1.83028 A18 1.90476 -0.00000 0.00000 0.00196 0.00202 1.90678 A19 1.92913 -0.00017 0.00000 -0.00015 -0.00015 1.92898 A20 1.93505 -0.00016 0.00000 0.00074 0.00074 1.93580 A21 1.95041 0.00052 0.00000 0.00012 0.00012 1.95053 A22 1.88344 0.00009 0.00000 -0.00069 -0.00069 1.88275 A23 1.87975 -0.00014 0.00000 0.00010 0.00010 1.87985 A24 1.88361 -0.00014 0.00000 -0.00017 -0.00017 1.88344 D1 3.09575 -0.00050 0.00000 0.00586 0.00580 3.10156 D2 0.94570 0.00040 0.00000 -0.00382 -0.00383 0.94187 D3 -1.10159 -0.00002 0.00000 -0.00927 -0.00920 -1.11078 D4 -1.09362 -0.00036 0.00000 0.00632 0.00627 -1.08735 D5 3.03952 0.00054 0.00000 -0.00335 -0.00337 3.03615 D6 0.99223 0.00012 0.00000 -0.00881 -0.00873 0.98350 D7 1.01235 -0.00042 0.00000 0.00600 0.00594 1.01830 D8 -1.13770 0.00048 0.00000 -0.00368 -0.00369 -1.14139 D9 3.09820 0.00006 0.00000 -0.00913 -0.00906 3.08914 D10 0.62832 0.00162 0.00000 0.00000 0.00001 0.62832 D11 -1.45365 0.00116 0.00000 0.03787 0.03778 -1.41587 D12 2.69345 0.00075 0.00000 0.03581 0.03584 2.72930 D13 2.80209 0.00198 0.00000 0.02235 0.02235 2.82444 D14 0.72013 0.00151 0.00000 0.06022 0.06012 0.78025 D15 -1.41595 0.00111 0.00000 0.05816 0.05819 -1.35777 D16 -1.46622 0.00155 0.00000 0.02300 0.02303 -1.44318 D17 2.73500 0.00109 0.00000 0.06086 0.06081 2.79581 D18 0.59892 0.00069 0.00000 0.05880 0.05887 0.65779 D19 -1.05149 -0.00075 0.00000 0.00153 0.00154 -1.04995 D20 1.03632 -0.00085 0.00000 0.00105 0.00106 1.03738 D21 3.13847 -0.00079 0.00000 0.00143 0.00144 3.13990 D22 3.00226 0.00074 0.00000 -0.00019 -0.00023 3.00203 D23 -1.19312 0.00064 0.00000 -0.00067 -0.00071 -1.19383 D24 0.90903 0.00070 0.00000 -0.00030 -0.00034 0.90869 D25 0.99682 0.00015 0.00000 -0.00152 -0.00149 0.99533 D26 3.08463 0.00004 0.00000 -0.00200 -0.00197 3.08266 D27 -1.09640 0.00011 0.00000 -0.00163 -0.00160 -1.09800 Item Value Threshold Converged? Maximum Force 0.002236 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.095520 0.001800 NO RMS Displacement 0.022443 0.001200 NO Predicted change in Energy=-2.267503D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022907 -0.098246 -0.083532 2 6 0 0.044815 0.035122 1.438748 3 6 0 1.443625 -0.108627 2.047524 4 35 0 2.947347 0.640524 0.979287 5 6 0 -0.880690 -0.968405 2.142764 6 1 0 -1.061052 -0.022067 -0.415690 7 1 0 0.551967 0.682451 -0.579061 8 1 0 0.364941 -1.064747 -0.419643 9 1 0 -1.918626 -0.807171 1.843494 10 1 0 -0.612067 -1.996326 1.882531 11 1 0 -0.829568 -0.872633 3.230612 12 1 0 -0.308027 1.043013 1.686966 13 1 0 1.721198 -1.155434 2.153953 14 1 0 1.517154 0.381452 3.014163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529612 0.000000 3 C 2.586934 1.532300 0.000000 4 Br 3.240027 3.000385 1.990863 0.000000 5 C 2.539560 1.535989 2.480066 4.312331 0.000000 6 H 1.092647 2.159897 3.514019 4.295608 2.733821 7 H 1.088815 2.178943 2.884408 2.857980 3.490869 8 H 1.094313 2.183074 2.857384 3.396142 2.850756 9 H 2.794594 2.174483 3.440105 5.149793 1.092186 10 H 2.795571 2.180646 2.795800 4.520868 1.093847 11 H 3.497703 2.190739 2.674099 4.650074 1.093251 12 H 2.125660 1.096337 2.127102 3.355632 2.140443 13 H 3.027522 2.176970 1.088199 2.471588 2.608625 14 H 3.492508 2.183955 1.086266 2.500658 2.886366 6 7 8 9 10 6 H 0.000000 7 H 1.767730 0.000000 8 H 1.766537 1.764396 0.000000 9 H 2.540813 3.767171 3.225339 0.000000 10 H 3.062859 3.819719 2.668780 1.767119 0.000000 11 H 3.751342 4.340568 3.845533 1.764774 1.768422 12 H 2.474390 2.450403 3.055052 2.457989 3.060762 13 H 3.953290 3.494894 2.910508 3.669603 2.494973 14 H 4.309741 3.732753 3.900015 3.819408 3.386444 11 12 13 14 11 H 0.000000 12 H 2.514865 0.000000 13 H 2.783088 3.028036 0.000000 14 H 2.669585 2.351681 1.773024 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.4869965 1.4056432 1.2344399 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.4332754854 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.30D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.019130 -0.001904 -0.000164 Rot= 0.999994 0.000540 -0.000581 -0.003307 Ang= 0.39 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04662564 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000618389 -0.004239010 0.000445653 2 6 0.000681174 0.007941323 0.000382118 3 6 0.000012216 -0.006571874 -0.002360176 4 35 -0.000349888 0.003046922 0.001535589 5 6 0.000041856 -0.000110425 0.000112912 6 1 0.000007728 -0.000015777 0.000006011 7 1 0.000038634 -0.000007966 -0.000042505 8 1 -0.000005730 0.000040106 0.000020824 9 1 0.000067483 0.000027871 -0.000011541 10 1 0.000020484 0.000007813 -0.000005887 11 1 -0.000025569 0.000011702 -0.000004387 12 1 -0.000004524 0.000025420 -0.000153925 13 1 0.000055266 -0.000077663 0.000090319 14 1 0.000079260 -0.000078440 -0.000015004 ------------------------------------------------------------------- Cartesian Forces: Max 0.007941323 RMS 0.001844184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004262438 RMS 0.000873826 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 11 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.27D-04 DEPred=-2.27D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 1.0163D+00 4.2807D-01 Trust test= 1.00D+00 RLast= 1.43D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00302 0.00362 0.01622 0.03969 0.04749 Eigenvalues --- 0.05256 0.05391 0.05417 0.05544 0.05616 Eigenvalues --- 0.05825 0.12236 0.13291 0.13518 0.13712 Eigenvalues --- 0.14642 0.15736 0.15924 0.16387 0.16865 Eigenvalues --- 0.17696 0.18769 0.25303 0.27771 0.29733 Eigenvalues --- 0.32842 0.34225 0.34349 0.34374 0.34696 Eigenvalues --- 0.34806 0.34972 0.35226 0.35519 0.36060 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.24914821D-06 EMin= 3.02476002D-03 Quartic linear search produced a step of 0.01691. Iteration 1 RMS(Cart)= 0.00119230 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89055 -0.00003 -0.00000 -0.00001 -0.00002 2.89053 R2 2.06480 -0.00001 -0.00000 -0.00004 -0.00004 2.06476 R3 2.05756 0.00003 -0.00000 0.00006 0.00006 2.05762 R4 2.06795 -0.00004 0.00001 -0.00009 -0.00008 2.06787 R5 2.89563 -0.00014 -0.00006 -0.00041 -0.00047 2.89516 R6 2.90260 0.00002 0.00001 0.00007 0.00008 2.90268 R7 2.07178 -0.00001 0.00000 -0.00003 -0.00003 2.07175 R8 3.76219 0.00006 -0.00002 0.00053 0.00051 3.76270 R9 2.05640 0.00010 0.00000 0.00028 0.00028 2.05668 R10 2.05275 -0.00004 0.00000 -0.00007 -0.00006 2.05268 R11 2.06393 -0.00006 0.00000 -0.00017 -0.00017 2.06376 R12 2.06707 -0.00000 0.00000 -0.00002 -0.00002 2.06705 R13 2.06595 -0.00000 -0.00000 -0.00004 -0.00004 2.06590 A1 1.91614 -0.00000 0.00002 0.00001 0.00004 1.91618 A2 1.94662 0.00005 -0.00000 0.00027 0.00026 1.94688 A3 1.94656 -0.00003 -0.00002 -0.00008 -0.00010 1.94646 A4 1.88947 -0.00000 -0.00000 0.00021 0.00020 1.88967 A5 1.88068 0.00000 -0.00000 -0.00009 -0.00010 1.88059 A6 1.88216 -0.00002 0.00001 -0.00032 -0.00031 1.88185 A7 2.01266 0.00047 -0.00019 -0.00005 -0.00024 2.01242 A8 1.95251 -0.00155 0.00040 0.00021 0.00061 1.95311 A9 1.86631 0.00113 -0.00023 -0.00094 -0.00117 1.86514 A10 1.88248 -0.00007 -0.00002 -0.00074 -0.00075 1.88173 A11 1.86512 0.00008 0.00002 0.00075 0.00077 1.86589 A12 1.87857 0.00001 0.00001 0.00089 0.00090 1.87947 A13 2.02755 -0.00011 -0.00008 -0.00009 -0.00017 2.02738 A14 1.94116 0.00097 -0.00021 0.00063 0.00042 1.94158 A15 1.95305 -0.00076 0.00020 0.00067 0.00087 1.95391 A16 1.79445 0.00157 -0.00032 0.00028 -0.00004 1.79441 A17 1.83028 -0.00151 0.00038 -0.00069 -0.00031 1.82997 A18 1.90678 -0.00011 0.00003 -0.00098 -0.00094 1.90584 A19 1.92898 -0.00007 -0.00000 -0.00041 -0.00042 1.92856 A20 1.93580 -0.00002 0.00001 -0.00024 -0.00023 1.93557 A21 1.95053 0.00003 0.00000 0.00014 0.00015 1.95067 A22 1.88275 0.00004 -0.00001 0.00023 0.00022 1.88297 A23 1.87985 0.00001 0.00000 0.00003 0.00003 1.87988 A24 1.88344 0.00001 -0.00000 0.00028 0.00028 1.88371 D1 3.10156 -0.00074 0.00010 -0.00000 0.00009 3.10165 D2 0.94187 0.00028 -0.00006 0.00087 0.00080 0.94267 D3 -1.11078 0.00043 -0.00016 0.00025 0.00009 -1.11069 D4 -1.08735 -0.00071 0.00011 0.00043 0.00054 -1.08681 D5 3.03615 0.00030 -0.00006 0.00130 0.00125 3.03739 D6 0.98350 0.00046 -0.00015 0.00069 0.00054 0.98404 D7 1.01830 -0.00073 0.00010 0.00016 0.00025 1.01855 D8 -1.14139 0.00029 -0.00006 0.00103 0.00096 -1.14043 D9 3.08914 0.00044 -0.00015 0.00041 0.00026 3.08940 D10 0.62832 0.00426 0.00000 0.00000 -0.00000 0.62832 D11 -1.41587 0.00156 0.00064 -0.00078 -0.00014 -1.41601 D12 2.72930 0.00154 0.00061 -0.00046 0.00015 2.72944 D13 2.82444 0.00249 0.00038 -0.00036 0.00002 2.82446 D14 0.78025 -0.00021 0.00102 -0.00114 -0.00013 0.78013 D15 -1.35777 -0.00023 0.00098 -0.00082 0.00016 -1.35760 D16 -1.44318 0.00251 0.00039 0.00068 0.00107 -1.44211 D17 2.79581 -0.00019 0.00103 -0.00010 0.00093 2.79674 D18 0.65779 -0.00021 0.00100 0.00023 0.00122 0.65901 D19 -1.04995 -0.00035 0.00003 0.00221 0.00224 -1.04771 D20 1.03738 -0.00036 0.00002 0.00208 0.00209 1.03947 D21 3.13990 -0.00034 0.00002 0.00237 0.00239 -3.14089 D22 3.00203 0.00021 -0.00000 0.00269 0.00269 3.00471 D23 -1.19383 0.00020 -0.00001 0.00255 0.00254 -1.19129 D24 0.90869 0.00022 -0.00001 0.00284 0.00283 0.91153 D25 0.99533 0.00016 -0.00003 0.00174 0.00171 0.99705 D26 3.08266 0.00015 -0.00003 0.00160 0.00157 3.08423 D27 -1.09800 0.00017 -0.00003 0.00189 0.00186 -1.09613 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.004085 0.001800 NO RMS Displacement 0.001192 0.001200 YES Predicted change in Energy=-6.748286D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023015 -0.097628 -0.083511 2 6 0 0.044477 0.035278 1.438811 3 6 0 1.443059 -0.109043 2.047352 4 35 0 2.946911 0.640228 0.978879 5 6 0 -0.880416 -0.968581 2.143246 6 1 0 -1.061040 -0.020991 -0.415867 7 1 0 0.552534 0.682657 -0.578975 8 1 0 0.364407 -1.064225 -0.419698 9 1 0 -1.918017 -0.808971 1.842278 10 1 0 -0.609905 -1.996395 1.884589 11 1 0 -0.830929 -0.871147 3.230999 12 1 0 -0.308324 1.043415 1.686014 13 1 0 1.720724 -1.155984 2.153749 14 1 0 1.517643 0.380294 3.014249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529602 0.000000 3 C 2.586519 1.532052 0.000000 4 Br 3.239377 3.000270 1.991133 0.000000 5 C 2.540107 1.536030 2.479221 4.311896 0.000000 6 H 1.092626 2.159899 3.513647 4.294904 2.734888 7 H 1.088846 2.179147 2.883993 2.856877 3.491478 8 H 1.094271 2.182961 2.856956 3.395659 2.850862 9 H 2.793870 2.174149 3.439300 5.149093 1.092096 10 H 2.796994 2.180511 2.793430 4.519185 1.093838 11 H 3.498148 2.190863 2.674480 4.650632 1.093229 12 H 2.124759 1.096320 2.127455 3.355466 2.141140 13 H 3.027552 2.177164 1.088349 2.471889 2.607903 14 H 3.492586 2.184322 1.086234 2.500621 2.885966 6 7 8 9 10 6 H 0.000000 7 H 1.767866 0.000000 8 H 1.766424 1.764188 0.000000 9 H 2.540579 3.767100 3.223531 0.000000 10 H 3.065590 3.820698 2.669824 1.767179 0.000000 11 H 3.751713 4.340988 3.846258 1.764702 1.768575 12 H 2.473348 2.449775 3.054299 2.459037 3.061181 13 H 3.953397 3.494717 2.910436 3.668496 2.492101 14 H 4.310028 3.732843 3.899818 3.819899 3.383969 11 12 13 14 11 H 0.000000 12 H 2.515083 0.000000 13 H 2.784337 3.028723 0.000000 14 H 2.669996 2.353316 1.772528 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.4853956 1.4059967 1.2346763 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.4462327693 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.29D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000887 0.000113 0.000108 Rot= 1.000000 -0.000037 -0.000079 0.000035 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04662634 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000623793 -0.004369037 0.000411750 2 6 0.000720306 0.007939328 0.000345834 3 6 0.000256259 -0.006587750 -0.002321977 4 35 -0.000358298 0.003023833 0.001573105 5 6 0.000001920 -0.000012315 -0.000001405 6 1 -0.000004555 -0.000000250 0.000002057 7 1 0.000005118 0.000001561 0.000003997 8 1 -0.000001522 0.000002554 -0.000002824 9 1 -0.000008531 -0.000000591 -0.000002962 10 1 -0.000002610 0.000006783 0.000000929 11 1 0.000001114 0.000007426 -0.000005742 12 1 -0.000001731 -0.000002213 0.000001293 13 1 0.000001758 -0.000004165 0.000006555 14 1 0.000014566 -0.000005163 -0.000010608 ------------------------------------------------------------------- Cartesian Forces: Max 0.007939328 RMS 0.001851137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004315323 RMS 0.000883023 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 11 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.02D-07 DEPred=-6.75D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 7.75D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00299 0.00357 0.01615 0.04017 0.04745 Eigenvalues --- 0.05250 0.05364 0.05411 0.05537 0.05615 Eigenvalues --- 0.05812 0.11841 0.13019 0.13332 0.13856 Eigenvalues --- 0.14674 0.15737 0.15920 0.16381 0.17189 Eigenvalues --- 0.17954 0.19272 0.25387 0.27774 0.29748 Eigenvalues --- 0.32492 0.34228 0.34369 0.34377 0.34706 Eigenvalues --- 0.34761 0.34945 0.35297 0.35595 0.35694 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.68789750D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12469 -0.12469 Iteration 1 RMS(Cart)= 0.00015998 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89053 -0.00001 -0.00000 -0.00000 -0.00001 2.89052 R2 2.06476 0.00000 -0.00001 0.00001 0.00001 2.06477 R3 2.05762 0.00000 0.00001 0.00000 0.00001 2.05763 R4 2.06787 -0.00000 -0.00001 0.00000 -0.00001 2.06787 R5 2.89516 -0.00004 -0.00006 -0.00011 -0.00017 2.89499 R6 2.90268 -0.00000 0.00001 0.00000 0.00001 2.90269 R7 2.07175 -0.00000 -0.00000 -0.00001 -0.00001 2.07174 R8 3.76270 0.00002 0.00006 0.00010 0.00016 3.76286 R9 2.05668 0.00001 0.00004 -0.00002 0.00002 2.05670 R10 2.05268 -0.00001 -0.00001 -0.00001 -0.00002 2.05266 R11 2.06376 0.00001 -0.00002 0.00004 0.00002 2.06378 R12 2.06705 -0.00001 -0.00000 -0.00002 -0.00003 2.06703 R13 2.06590 -0.00001 -0.00001 -0.00001 -0.00002 2.06589 A1 1.91618 -0.00000 0.00000 -0.00003 -0.00003 1.91615 A2 1.94688 -0.00001 0.00003 -0.00009 -0.00005 1.94683 A3 1.94646 0.00001 -0.00001 0.00007 0.00006 1.94652 A4 1.88967 0.00001 0.00003 0.00001 0.00004 1.88970 A5 1.88059 -0.00000 -0.00001 0.00001 -0.00000 1.88059 A6 1.88185 0.00000 -0.00004 0.00003 -0.00001 1.88184 A7 2.01242 0.00048 -0.00003 -0.00000 -0.00003 2.01239 A8 1.95311 -0.00169 0.00008 -0.00009 -0.00002 1.95310 A9 1.86514 0.00124 -0.00015 0.00012 -0.00003 1.86511 A10 1.88173 0.00007 -0.00009 0.00018 0.00008 1.88181 A11 1.86589 -0.00001 0.00010 -0.00008 0.00001 1.86590 A12 1.87947 -0.00004 0.00011 -0.00013 -0.00002 1.87945 A13 2.02738 -0.00001 -0.00002 0.00006 0.00004 2.02741 A14 1.94158 0.00090 0.00005 -0.00001 0.00004 1.94162 A15 1.95391 -0.00087 0.00011 0.00004 0.00015 1.95406 A16 1.79441 0.00155 -0.00001 -0.00000 -0.00001 1.79440 A17 1.82997 -0.00150 -0.00004 -0.00012 -0.00016 1.82981 A18 1.90584 -0.00000 -0.00012 0.00003 -0.00009 1.90576 A19 1.92856 0.00000 -0.00005 0.00004 -0.00001 1.92855 A20 1.93557 0.00000 -0.00003 0.00003 0.00000 1.93557 A21 1.95067 -0.00001 0.00002 -0.00008 -0.00006 1.95062 A22 1.88297 -0.00000 0.00003 -0.00002 0.00001 1.88298 A23 1.87988 0.00000 0.00000 0.00000 0.00001 1.87989 A24 1.88371 0.00000 0.00003 0.00002 0.00006 1.88377 D1 3.10165 -0.00069 0.00001 0.00019 0.00020 3.10185 D2 0.94267 0.00024 0.00010 0.00003 0.00013 0.94280 D3 -1.11069 0.00046 0.00001 0.00017 0.00018 -1.11051 D4 -1.08681 -0.00069 0.00007 0.00013 0.00020 -1.08661 D5 3.03739 0.00024 0.00016 -0.00003 0.00013 3.03752 D6 0.98404 0.00046 0.00007 0.00011 0.00017 0.98421 D7 1.01855 -0.00069 0.00003 0.00015 0.00019 1.01874 D8 -1.14043 0.00024 0.00012 -0.00001 0.00011 -1.14032 D9 3.08940 0.00046 0.00003 0.00013 0.00016 3.08956 D10 0.62832 0.00432 -0.00000 0.00000 0.00000 0.62832 D11 -1.41601 0.00162 -0.00002 -0.00002 -0.00004 -1.41605 D12 2.72944 0.00159 0.00002 -0.00008 -0.00006 2.72938 D13 2.82446 0.00249 0.00000 0.00002 0.00002 2.82448 D14 0.78013 -0.00021 -0.00002 -0.00000 -0.00002 0.78011 D15 -1.35760 -0.00024 0.00002 -0.00006 -0.00004 -1.35765 D16 -1.44211 0.00247 0.00013 -0.00008 0.00005 -1.44206 D17 2.79674 -0.00022 0.00012 -0.00011 0.00001 2.79675 D18 0.65901 -0.00025 0.00015 -0.00017 -0.00001 0.65900 D19 -1.04771 -0.00036 0.00028 0.00004 0.00032 -1.04739 D20 1.03947 -0.00035 0.00026 0.00006 0.00032 1.03980 D21 -3.14089 -0.00035 0.00030 0.00006 0.00036 -3.14054 D22 3.00471 0.00018 0.00033 -0.00002 0.00031 3.00502 D23 -1.19129 0.00018 0.00032 0.00000 0.00032 -1.19097 D24 0.91153 0.00018 0.00035 -0.00000 0.00035 0.91188 D25 0.99705 0.00017 0.00021 0.00005 0.00027 0.99732 D26 3.08423 0.00018 0.00020 0.00008 0.00027 3.08450 D27 -1.09613 0.00018 0.00023 0.00007 0.00030 -1.09583 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000499 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-2.023999D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5296 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0888 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0943 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5321 -DE/DX = 0.0 ! ! R6 R(2,5) 1.536 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0963 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9911 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0883 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0862 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0921 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0938 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0932 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.789 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.548 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.524 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.27 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.7496 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.8222 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.3034 -DE/DX = 0.0005 ! ! A8 A(1,2,5) 111.9051 -DE/DX = -0.0017 ! ! A9 A(1,2,12) 106.8647 -DE/DX = 0.0012 ! ! A10 A(3,2,5) 107.8153 -DE/DX = 0.0001 ! ! A11 A(3,2,12) 106.9076 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.6857 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.1601 -DE/DX = 0.0 ! ! A14 A(2,3,13) 111.2444 -DE/DX = 0.0009 ! ! A15 A(2,3,14) 111.951 -DE/DX = -0.0009 ! ! A16 A(4,3,13) 102.8123 -DE/DX = 0.0016 ! ! A17 A(4,3,14) 104.8495 -DE/DX = -0.0015 ! ! A18 A(13,3,14) 109.1967 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.4986 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.9 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.7654 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.8861 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.7094 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9288 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 177.7114 -DE/DX = -0.0007 ! ! D2 D(6,1,2,5) 54.0109 -DE/DX = 0.0002 ! ! D3 D(6,1,2,12) -63.6377 -DE/DX = 0.0005 ! ! D4 D(7,1,2,3) -62.2697 -DE/DX = -0.0007 ! ! D5 D(7,1,2,5) 174.0297 -DE/DX = 0.0002 ! ! D6 D(7,1,2,12) 56.3812 -DE/DX = 0.0005 ! ! D7 D(8,1,2,3) 58.3587 -DE/DX = -0.0007 ! ! D8 D(8,1,2,5) -65.3418 -DE/DX = 0.0002 ! ! D9 D(8,1,2,12) 177.0096 -DE/DX = 0.0005 ! ! D10 D(1,2,3,4) 36.0001 -DE/DX = 0.0043 ! ! D11 D(1,2,3,13) -81.1316 -DE/DX = 0.0016 ! ! D12 D(1,2,3,14) 156.3856 -DE/DX = 0.0016 ! ! D13 D(5,2,3,4) 161.8297 -DE/DX = 0.0025 ! ! D14 D(5,2,3,13) 44.6979 -DE/DX = -0.0002 ! ! D15 D(5,2,3,14) -77.7849 -DE/DX = -0.0002 ! ! D16 D(12,2,3,4) -82.6268 -DE/DX = 0.0025 ! ! D17 D(12,2,3,13) 160.2414 -DE/DX = -0.0002 ! ! D18 D(12,2,3,14) 37.7586 -DE/DX = -0.0002 ! ! D19 D(1,2,5,9) -60.0293 -DE/DX = -0.0004 ! ! D20 D(1,2,5,10) 59.5575 -DE/DX = -0.0004 ! ! D21 D(1,2,5,11) -179.9599 -DE/DX = -0.0004 ! ! D22 D(3,2,5,9) 172.1573 -DE/DX = 0.0002 ! ! D23 D(3,2,5,10) -68.2559 -DE/DX = 0.0002 ! ! D24 D(3,2,5,11) 52.2267 -DE/DX = 0.0002 ! ! D25 D(12,2,5,9) 57.1267 -DE/DX = 0.0002 ! ! D26 D(12,2,5,10) 176.7135 -DE/DX = 0.0002 ! ! D27 D(12,2,5,11) -62.8039 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00784799 RMS(Int)= 0.00621783 Iteration 2 RMS(Cart)= 0.00008261 RMS(Int)= 0.00621765 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00621765 Iteration 1 RMS(Cart)= 0.00492132 RMS(Int)= 0.00389676 Iteration 2 RMS(Cart)= 0.00308559 RMS(Int)= 0.00432857 Iteration 3 RMS(Cart)= 0.00193421 RMS(Int)= 0.00495823 Iteration 4 RMS(Cart)= 0.00121231 RMS(Int)= 0.00544712 Iteration 5 RMS(Cart)= 0.00075977 RMS(Int)= 0.00578079 Iteration 6 RMS(Cart)= 0.00047614 RMS(Int)= 0.00599872 Iteration 7 RMS(Cart)= 0.00029838 RMS(Int)= 0.00613836 Iteration 8 RMS(Cart)= 0.00018698 RMS(Int)= 0.00622699 Iteration 9 RMS(Cart)= 0.00011717 RMS(Int)= 0.00628294 Iteration 10 RMS(Cart)= 0.00007342 RMS(Int)= 0.00631817 Iteration 11 RMS(Cart)= 0.00004601 RMS(Int)= 0.00634030 Iteration 12 RMS(Cart)= 0.00002883 RMS(Int)= 0.00635419 Iteration 13 RMS(Cart)= 0.00001807 RMS(Int)= 0.00636291 Iteration 14 RMS(Cart)= 0.00001132 RMS(Int)= 0.00636838 Iteration 15 RMS(Cart)= 0.00000709 RMS(Int)= 0.00637180 Iteration 16 RMS(Cart)= 0.00000445 RMS(Int)= 0.00637395 Iteration 17 RMS(Cart)= 0.00000279 RMS(Int)= 0.00637529 Iteration 18 RMS(Cart)= 0.00000175 RMS(Int)= 0.00637614 Iteration 19 RMS(Cart)= 0.00000109 RMS(Int)= 0.00637667 Iteration 20 RMS(Cart)= 0.00000069 RMS(Int)= 0.00637700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032461 -0.109591 -0.081036 2 6 0 0.053535 0.042472 1.438576 3 6 0 1.451492 -0.118159 2.044254 4 35 0 2.952863 0.686474 1.012845 5 6 0 -0.879165 -0.960922 2.133337 6 1 0 -1.073528 -0.028146 -0.402592 7 1 0 0.544154 0.659141 -0.593090 8 1 0 0.342725 -1.083827 -0.408979 9 1 0 -1.915211 -0.791867 1.832121 10 1 0 -0.615148 -1.988361 1.866644 11 1 0 -0.830704 -0.872696 3.221918 12 1 0 -0.291413 1.050738 1.696127 13 1 0 1.732630 -1.164381 2.148697 14 1 0 1.518339 0.368031 3.013293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529620 0.000000 3 C 2.592112 1.531970 0.000000 4 Br 3.277568 3.000348 1.991320 0.000000 5 C 2.518952 1.536041 2.479949 4.319011 0.000000 6 H 1.092636 2.159897 3.517226 4.327351 2.709019 7 H 1.088868 2.179140 2.895347 2.895108 3.476182 8 H 1.094279 2.183034 2.860110 3.459533 2.823383 9 H 2.769552 2.174158 3.439996 5.153140 1.092109 10 H 2.768169 2.180519 2.792884 4.540311 1.093829 11 H 3.482675 2.190826 2.676683 4.650419 1.093225 12 H 2.138160 1.096322 2.127258 3.335399 2.140883 13 H 3.033123 2.186350 1.088360 2.490943 2.619753 14 H 3.493991 2.175172 1.086225 2.482148 2.878969 6 7 8 9 10 6 H 0.000000 7 H 1.767922 0.000000 8 H 1.766430 1.764201 0.000000 9 H 2.507118 3.746405 3.194690 0.000000 10 H 3.033478 3.795199 2.629480 1.767188 0.000000 11 H 3.729517 4.334863 3.821639 1.764717 1.768598 12 H 2.486024 2.468205 3.064306 2.459758 3.061046 13 H 3.959120 3.500729 2.912049 3.680453 2.504109 14 H 4.306158 3.746969 3.898962 3.811797 3.379224 11 12 13 14 11 H 0.000000 12 H 2.513656 0.000000 13 H 2.794202 3.034522 0.000000 14 H 2.664757 2.340132 1.772494 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5230657 1.3943737 1.2268270 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 326.8720314796 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.29D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.027500 0.019506 0.007055 Rot= 0.999977 -0.001794 0.003800 -0.005334 Ang= -0.78 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) = -2732.04711027 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001090371 -0.001673085 0.000121423 2 6 -0.000287461 0.003676720 -0.000188798 3 6 -0.000573997 -0.002765798 -0.000644665 4 35 -0.000880334 0.001480551 0.000400555 5 6 0.000116277 0.000151522 0.002274234 6 1 0.000163283 0.000084438 -0.000004086 7 1 0.000204336 0.000108526 -0.000440455 8 1 0.000041471 0.000019418 0.000343780 9 1 0.000086157 0.000052311 -0.000005316 10 1 0.000024739 0.000095902 -0.000012161 11 1 -0.000214501 -0.000214607 0.000185649 12 1 0.000219205 -0.000000352 -0.001350016 13 1 0.000423513 0.000152747 -0.001435816 14 1 -0.000413059 -0.001168295 0.000755671 ------------------------------------------------------------------- Cartesian Forces: Max 0.003676720 RMS 0.000989949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002014466 RMS 0.000757767 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 12 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00299 0.00357 0.01617 0.04058 0.04716 Eigenvalues --- 0.05259 0.05387 0.05421 0.05545 0.05618 Eigenvalues --- 0.05814 0.11837 0.13019 0.13297 0.13877 Eigenvalues --- 0.14690 0.15745 0.15932 0.16389 0.17180 Eigenvalues --- 0.17962 0.19258 0.25378 0.27758 0.29760 Eigenvalues --- 0.32482 0.34228 0.34369 0.34377 0.34706 Eigenvalues --- 0.34759 0.34944 0.35299 0.35597 0.35691 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.41333621D-04 EMin= 2.98843614D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02251574 RMS(Int)= 0.00035893 Iteration 2 RMS(Cart)= 0.00037799 RMS(Int)= 0.00006189 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00006189 Iteration 1 RMS(Cart)= 0.00000404 RMS(Int)= 0.00000318 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000353 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000404 Iteration 4 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89056 0.00004 0.00000 -0.00027 -0.00027 2.89030 R2 2.06478 -0.00015 0.00000 -0.00003 -0.00003 2.06476 R3 2.05766 0.00039 0.00000 0.00012 0.00012 2.05779 R4 2.06789 -0.00011 0.00000 0.00024 0.00024 2.06812 R5 2.89500 -0.00144 0.00000 -0.00480 -0.00480 2.89020 R6 2.90270 0.00104 0.00000 0.00057 0.00057 2.90327 R7 2.07175 -0.00039 0.00000 -0.00008 -0.00008 2.07167 R8 3.76305 -0.00027 0.00000 0.00046 0.00046 3.76351 R9 2.05670 -0.00018 0.00000 0.00033 0.00033 2.05703 R10 2.05267 0.00013 0.00000 0.00005 0.00005 2.05272 R11 2.06379 -0.00007 0.00000 0.00010 0.00010 2.06389 R12 2.06704 -0.00008 0.00000 -0.00018 -0.00018 2.06685 R13 2.06589 0.00016 0.00000 -0.00017 -0.00017 2.06572 A1 1.91614 0.00008 0.00000 0.00124 0.00124 1.91738 A2 1.94682 0.00050 0.00000 -0.00030 -0.00030 1.94653 A3 1.94653 -0.00059 0.00000 -0.00087 -0.00087 1.94566 A4 1.88972 -0.00019 0.00000 0.00004 0.00004 1.88976 A5 1.88057 0.00019 0.00000 -0.00028 -0.00028 1.88030 A6 1.88184 -0.00000 0.00000 0.00017 0.00017 1.88200 A7 2.01934 -0.00167 0.00000 -0.01108 -0.01119 2.00815 A8 1.92866 0.00167 0.00000 0.02337 0.02343 1.95208 A9 1.88297 0.00022 0.00000 -0.01413 -0.01422 1.86875 A10 1.88260 -0.00069 0.00000 -0.00078 -0.00073 1.88187 A11 1.86572 0.00104 0.00000 0.00182 0.00169 1.86742 A12 1.87911 -0.00052 0.00000 0.00074 0.00081 1.87992 A13 2.02735 -0.00201 0.00000 -0.00478 -0.00497 2.02238 A14 1.95460 0.00038 0.00000 -0.01140 -0.01151 1.94309 A15 1.94114 0.00021 0.00000 0.01311 0.01308 1.95421 A16 1.81664 0.00115 0.00000 -0.01812 -0.01837 1.79827 A17 1.80782 0.00038 0.00000 0.02085 0.02075 1.82858 A18 1.90579 -0.00001 0.00000 0.00102 0.00108 1.90687 A19 1.92855 -0.00017 0.00000 -0.00056 -0.00056 1.92798 A20 1.93558 -0.00015 0.00000 0.00059 0.00059 1.93616 A21 1.95061 0.00051 0.00000 -0.00015 -0.00015 1.95046 A22 1.88297 0.00008 0.00000 -0.00048 -0.00048 1.88250 A23 1.87990 -0.00014 0.00000 0.00018 0.00018 1.88007 A24 1.88377 -0.00014 0.00000 0.00043 0.00043 1.88419 D1 3.09162 -0.00045 0.00000 0.00872 0.00866 3.10028 D2 0.94628 0.00039 0.00000 -0.00090 -0.00092 0.94536 D3 -1.10377 -0.00004 0.00000 -0.00650 -0.00642 -1.11019 D4 -1.09683 -0.00031 0.00000 0.00940 0.00934 -1.08750 D5 3.04101 0.00053 0.00000 -0.00022 -0.00024 3.04077 D6 0.99096 0.00010 0.00000 -0.00582 -0.00574 0.98522 D7 1.00852 -0.00037 0.00000 0.00881 0.00874 1.01726 D8 -1.13682 0.00046 0.00000 -0.00082 -0.00084 -1.13766 D9 3.09631 0.00004 0.00000 -0.00641 -0.00633 3.08998 D10 0.69115 0.00143 0.00000 0.00000 0.00001 0.69116 D11 -1.39262 0.00108 0.00000 0.03679 0.03670 -1.35592 D12 2.75274 0.00067 0.00000 0.03412 0.03415 2.78690 D13 2.86060 0.00187 0.00000 0.02231 0.02231 2.88291 D14 0.77683 0.00153 0.00000 0.05910 0.05900 0.83583 D15 -1.36099 0.00111 0.00000 0.05643 0.05645 -1.30454 D16 -1.40604 0.00145 0.00000 0.02370 0.02374 -1.38230 D17 2.79338 0.00110 0.00000 0.06048 0.06043 2.85381 D18 0.65555 0.00069 0.00000 0.05782 0.05788 0.71344 D19 -1.05254 -0.00074 0.00000 0.00550 0.00550 -1.04704 D20 1.03465 -0.00084 0.00000 0.00491 0.00492 1.03957 D21 3.13749 -0.00078 0.00000 0.00576 0.00576 -3.13993 D22 3.00760 0.00074 0.00000 0.00399 0.00394 3.01155 D23 -1.18839 0.00063 0.00000 0.00341 0.00336 -1.18503 D24 0.91446 0.00069 0.00000 0.00425 0.00420 0.91866 D25 0.99988 0.00014 0.00000 0.00189 0.00193 1.00181 D26 3.08707 0.00004 0.00000 0.00131 0.00135 3.08841 D27 -1.09327 0.00010 0.00000 0.00215 0.00219 -1.09108 Item Value Threshold Converged? Maximum Force 0.002219 0.000450 NO RMS Force 0.000705 0.000300 NO Maximum Displacement 0.094575 0.001800 NO RMS Displacement 0.022564 0.001200 NO Predicted change in Energy=-2.246045D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021169 -0.109054 -0.083696 2 6 0 0.047290 0.035747 1.437374 3 6 0 1.444322 -0.118144 2.040504 4 35 0 2.932881 0.708318 1.007313 5 6 0 -0.884059 -0.957695 2.148723 6 1 0 -1.058074 -0.026427 -0.418096 7 1 0 0.561799 0.661976 -0.585130 8 1 0 0.358125 -1.082029 -0.411072 9 1 0 -1.920334 -0.794184 1.845049 10 1 0 -0.619877 -1.989061 1.898241 11 1 0 -0.835194 -0.851766 3.235615 12 1 0 -0.296804 1.047926 1.680110 13 1 0 1.737399 -1.164870 2.098650 14 1 0 1.511803 0.328168 3.028530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529480 0.000000 3 C 2.580692 1.529427 0.000000 4 Br 3.253430 2.993984 1.991565 0.000000 5 C 2.539383 1.536345 2.477482 4.318269 0.000000 6 H 1.092622 2.160663 3.509289 4.301088 2.736074 7 H 1.088933 2.178855 2.877740 2.856581 3.491103 8 H 1.094404 2.182383 2.849407 3.441878 2.847988 9 H 2.792183 2.174058 3.437462 5.149079 1.092163 10 H 2.796596 2.181136 2.789532 4.548812 1.093732 11 H 3.497439 2.190919 2.676319 4.647320 1.093134 12 H 2.127343 1.096279 2.126293 3.316452 2.141724 13 H 2.994986 2.176059 1.088535 2.475687 2.630108 14 H 3.496729 2.182220 1.086252 2.499859 2.857912 6 7 8 9 10 6 H 0.000000 7 H 1.767990 0.000000 8 H 1.766342 1.764464 0.000000 9 H 2.540623 3.766585 3.219365 0.000000 10 H 3.067468 3.819881 2.666856 1.766846 0.000000 11 H 3.752394 4.340633 3.843872 1.764800 1.768720 12 H 2.477142 2.453054 3.055926 2.460980 3.061902 13 H 3.929978 3.452836 2.864954 3.685204 2.505235 14 H 4.313842 3.751330 3.892362 3.799982 3.345320 11 12 13 14 11 H 0.000000 12 H 2.513620 0.000000 13 H 2.830010 3.034735 0.000000 14 H 2.635056 2.367983 1.773339 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5147771 1.4018109 1.2317727 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.3458221100 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.36D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.020086 -0.002384 -0.000016 Rot= 0.999994 0.000529 -0.000631 -0.003424 Ang= 0.40 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04733464 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000628139 -0.004018796 0.000374293 2 6 0.000457186 0.007458803 0.000312845 3 6 0.000623049 -0.006141610 -0.002341353 4 35 -0.000486613 0.002701069 0.001641993 5 6 -0.000000461 0.000060342 0.000009604 6 1 0.000032574 0.000003740 -0.000013513 7 1 -0.000020108 -0.000015267 -0.000021695 8 1 0.000008847 -0.000011907 0.000042045 9 1 0.000049843 -0.000006140 0.000004675 10 1 0.000010632 -0.000052502 0.000004979 11 1 -0.000014261 -0.000027495 0.000025057 12 1 -0.000030136 0.000030148 -0.000060069 13 1 0.000036077 0.000026040 -0.000015824 14 1 -0.000038490 -0.000006427 0.000036962 ------------------------------------------------------------------- Cartesian Forces: Max 0.007458803 RMS 0.001735277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004043793 RMS 0.000828842 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 12 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.24D-04 DEPred=-2.25D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 1.0163D+00 4.2157D-01 Trust test= 9.99D-01 RLast= 1.41D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00299 0.00357 0.01653 0.04012 0.04746 Eigenvalues --- 0.05249 0.05359 0.05410 0.05536 0.05615 Eigenvalues --- 0.05809 0.11855 0.13032 0.13311 0.13841 Eigenvalues --- 0.14675 0.15716 0.15922 0.16382 0.17173 Eigenvalues --- 0.17877 0.19232 0.25231 0.27790 0.29720 Eigenvalues --- 0.32530 0.34227 0.34369 0.34376 0.34712 Eigenvalues --- 0.34765 0.34952 0.35320 0.35569 0.35700 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.52024406D-07 EMin= 2.98839139D-03 Quartic linear search produced a step of 0.01416. Iteration 1 RMS(Cart)= 0.00048381 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000089 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89030 0.00003 -0.00000 0.00017 0.00017 2.89047 R2 2.06476 -0.00003 -0.00000 -0.00007 -0.00007 2.06468 R3 2.05779 -0.00001 0.00000 -0.00007 -0.00007 2.05772 R4 2.06812 0.00000 0.00000 0.00001 0.00002 2.06814 R5 2.89020 0.00020 -0.00007 0.00085 0.00079 2.89098 R6 2.90327 0.00001 0.00001 -0.00007 -0.00006 2.90321 R7 2.07167 0.00002 -0.00000 0.00009 0.00009 2.07176 R8 3.76351 -0.00009 0.00001 -0.00055 -0.00054 3.76297 R9 2.05703 -0.00002 0.00000 -0.00006 -0.00006 2.05698 R10 2.05272 0.00003 0.00000 0.00005 0.00005 2.05277 R11 2.06389 -0.00005 0.00000 -0.00011 -0.00011 2.06378 R12 2.06685 0.00005 -0.00000 0.00016 0.00016 2.06701 R13 2.06572 0.00002 -0.00000 0.00007 0.00007 2.06579 A1 1.91738 0.00003 0.00002 0.00021 0.00023 1.91761 A2 1.94653 0.00005 -0.00000 0.00031 0.00030 1.94683 A3 1.94566 -0.00008 -0.00001 -0.00052 -0.00053 1.94513 A4 1.88976 -0.00003 0.00000 -0.00013 -0.00013 1.88963 A5 1.88030 0.00001 -0.00000 0.00005 0.00005 1.88035 A6 1.88200 0.00001 0.00000 0.00008 0.00008 1.88208 A7 2.00815 0.00042 -0.00016 -0.00025 -0.00041 2.00773 A8 1.95208 -0.00153 0.00033 -0.00013 0.00020 1.95229 A9 1.86875 0.00113 -0.00020 -0.00007 -0.00028 1.86847 A10 1.88187 0.00001 -0.00001 -0.00028 -0.00029 1.88159 A11 1.86742 0.00004 0.00002 0.00050 0.00052 1.86794 A12 1.87992 -0.00002 0.00001 0.00031 0.00032 1.88024 A13 2.02238 -0.00009 -0.00007 -0.00022 -0.00030 2.02209 A14 1.94309 0.00090 -0.00016 0.00021 0.00004 1.94313 A15 1.95421 -0.00086 0.00019 -0.00040 -0.00021 1.95400 A16 1.79827 0.00146 -0.00026 -0.00006 -0.00033 1.79794 A17 1.82858 -0.00134 0.00029 0.00042 0.00072 1.82929 A18 1.90687 0.00000 0.00002 0.00010 0.00012 1.90699 A19 1.92798 -0.00002 -0.00001 0.00000 -0.00000 1.92798 A20 1.93616 0.00001 0.00001 0.00008 0.00009 1.93626 A21 1.95046 0.00005 -0.00000 0.00029 0.00029 1.95075 A22 1.88250 0.00000 -0.00001 -0.00011 -0.00011 1.88239 A23 1.88007 -0.00001 0.00000 -0.00004 -0.00004 1.88003 A24 1.88419 -0.00003 0.00001 -0.00025 -0.00025 1.88395 D1 3.10028 -0.00068 0.00012 -0.00040 -0.00028 3.10000 D2 0.94536 0.00024 -0.00001 0.00028 0.00027 0.94563 D3 -1.11019 0.00042 -0.00009 0.00003 -0.00006 -1.11025 D4 -1.08750 -0.00067 0.00013 -0.00022 -0.00009 -1.08759 D5 3.04077 0.00025 -0.00000 0.00046 0.00045 3.04122 D6 0.98522 0.00044 -0.00008 0.00020 0.00012 0.98534 D7 1.01726 -0.00067 0.00012 -0.00027 -0.00015 1.01712 D8 -1.13766 0.00025 -0.00001 0.00041 0.00040 -1.13726 D9 3.08998 0.00043 -0.00009 0.00016 0.00007 3.09005 D10 0.69116 0.00404 0.00000 0.00000 -0.00000 0.69115 D11 -1.35592 0.00153 0.00052 0.00008 0.00060 -1.35532 D12 2.78690 0.00149 0.00048 0.00009 0.00057 2.78747 D13 2.88291 0.00233 0.00032 -0.00058 -0.00026 2.88264 D14 0.83583 -0.00018 0.00084 -0.00050 0.00034 0.83617 D15 -1.30454 -0.00022 0.00080 -0.00049 0.00031 -1.30423 D16 -1.38230 0.00233 0.00034 -0.00011 0.00023 -1.38208 D17 2.85381 -0.00018 0.00086 -0.00002 0.00083 2.85464 D18 0.71344 -0.00022 0.00082 -0.00002 0.00080 0.71424 D19 -1.04704 -0.00034 0.00008 0.00032 0.00039 -1.04664 D20 1.03957 -0.00035 0.00007 0.00024 0.00031 1.03988 D21 -3.13993 -0.00035 0.00008 0.00017 0.00026 -3.13967 D22 3.01155 0.00020 0.00006 0.00094 0.00100 3.01255 D23 -1.18503 0.00019 0.00005 0.00087 0.00091 -1.18412 D24 0.91866 0.00019 0.00006 0.00080 0.00086 0.91952 D25 1.00181 0.00016 0.00003 0.00034 0.00037 1.00218 D26 3.08841 0.00015 0.00002 0.00027 0.00029 3.08870 D27 -1.09108 0.00015 0.00003 0.00020 0.00023 -1.09085 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.001203 0.001800 YES RMS Displacement 0.000484 0.001200 YES Predicted change in Energy=-2.993673D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5295 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0889 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5294 -DE/DX = 0.0002 ! ! R6 R(2,5) 1.5363 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0963 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9916 -DE/DX = -0.0001 ! ! R9 R(3,13) 1.0885 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0863 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0922 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0937 -DE/DX = 0.0001 ! ! R13 R(5,11) 1.0931 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.8578 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.5279 -DE/DX = 0.0001 ! ! A3 A(2,1,8) 111.4782 -DE/DX = -0.0001 ! ! A4 A(6,1,7) 108.2751 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.7331 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.8309 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.0583 -DE/DX = 0.0004 ! ! A8 A(1,2,5) 111.8462 -DE/DX = -0.0015 ! ! A9 A(1,2,12) 107.0713 -DE/DX = 0.0011 ! ! A10 A(3,2,5) 107.8232 -DE/DX = 0.0 ! ! A11 A(3,2,12) 106.9951 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.7117 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.8739 -DE/DX = -0.0001 ! ! A14 A(2,3,13) 111.3309 -DE/DX = 0.0009 ! ! A15 A(2,3,14) 111.9682 -DE/DX = -0.0009 ! ! A16 A(4,3,13) 103.0332 -DE/DX = 0.0015 ! ! A17 A(4,3,14) 104.7697 -DE/DX = -0.0013 ! ! A18 A(13,3,14) 109.2554 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.4654 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.934 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.7532 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.8593 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.7201 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9562 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 177.633 -DE/DX = -0.0007 ! ! D2 D(6,1,2,5) 54.1652 -DE/DX = 0.0002 ! ! D3 D(6,1,2,12) -63.609 -DE/DX = 0.0004 ! ! D4 D(7,1,2,3) -62.309 -DE/DX = -0.0007 ! ! D5 D(7,1,2,5) 174.2232 -DE/DX = 0.0003 ! ! D6 D(7,1,2,12) 56.449 -DE/DX = 0.0004 ! ! D7 D(8,1,2,3) 58.285 -DE/DX = -0.0007 ! ! D8 D(8,1,2,5) -65.1829 -DE/DX = 0.0002 ! ! D9 D(8,1,2,12) 177.0429 -DE/DX = 0.0004 ! ! D10 D(1,2,3,4) 39.6003 -DE/DX = 0.004 ! ! D11 D(1,2,3,13) -77.6884 -DE/DX = 0.0015 ! ! D12 D(1,2,3,14) 159.6774 -DE/DX = 0.0015 ! ! D13 D(5,2,3,4) 165.1783 -DE/DX = 0.0023 ! ! D14 D(5,2,3,13) 47.8897 -DE/DX = -0.0002 ! ! D15 D(5,2,3,14) -74.7446 -DE/DX = -0.0002 ! ! D16 D(12,2,3,4) -79.2002 -DE/DX = 0.0023 ! ! D17 D(12,2,3,13) 163.5111 -DE/DX = -0.0002 ! ! D18 D(12,2,3,14) 40.8769 -DE/DX = -0.0002 ! ! D19 D(1,2,5,9) -59.9908 -DE/DX = -0.0003 ! ! D20 D(1,2,5,10) 59.5629 -DE/DX = -0.0003 ! ! D21 D(1,2,5,11) -179.9045 -DE/DX = -0.0003 ! ! D22 D(3,2,5,9) 172.549 -DE/DX = 0.0002 ! ! D23 D(3,2,5,10) -67.8974 -DE/DX = 0.0002 ! ! D24 D(3,2,5,11) 52.6352 -DE/DX = 0.0002 ! ! D25 D(12,2,5,9) 57.3995 -DE/DX = 0.0002 ! ! D26 D(12,2,5,10) 176.9531 -DE/DX = 0.0002 ! ! D27 D(12,2,5,11) -62.5143 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00789959 RMS(Int)= 0.00621945 Iteration 2 RMS(Cart)= 0.00008197 RMS(Int)= 0.00621927 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00621927 Iteration 1 RMS(Cart)= 0.00495690 RMS(Int)= 0.00390032 Iteration 2 RMS(Cart)= 0.00310975 RMS(Int)= 0.00433235 Iteration 3 RMS(Cart)= 0.00195052 RMS(Int)= 0.00496280 Iteration 4 RMS(Cart)= 0.00122325 RMS(Int)= 0.00545266 Iteration 5 RMS(Cart)= 0.00076709 RMS(Int)= 0.00578722 Iteration 6 RMS(Cart)= 0.00048101 RMS(Int)= 0.00600586 Iteration 7 RMS(Cart)= 0.00030161 RMS(Int)= 0.00614605 Iteration 8 RMS(Cart)= 0.00018912 RMS(Int)= 0.00623508 Iteration 9 RMS(Cart)= 0.00011858 RMS(Int)= 0.00629132 Iteration 10 RMS(Cart)= 0.00007435 RMS(Int)= 0.00632675 Iteration 11 RMS(Cart)= 0.00004662 RMS(Int)= 0.00634902 Iteration 12 RMS(Cart)= 0.00002923 RMS(Int)= 0.00636301 Iteration 13 RMS(Cart)= 0.00001833 RMS(Int)= 0.00637180 Iteration 14 RMS(Cart)= 0.00001149 RMS(Int)= 0.00637731 Iteration 15 RMS(Cart)= 0.00000721 RMS(Int)= 0.00638076 Iteration 16 RMS(Cart)= 0.00000452 RMS(Int)= 0.00638293 Iteration 17 RMS(Cart)= 0.00000283 RMS(Int)= 0.00638429 Iteration 18 RMS(Cart)= 0.00000178 RMS(Int)= 0.00638514 Iteration 19 RMS(Cart)= 0.00000111 RMS(Int)= 0.00638568 Iteration 20 RMS(Cart)= 0.00000070 RMS(Int)= 0.00638601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030985 -0.120713 -0.081409 2 6 0 0.056186 0.043393 1.436853 3 6 0 1.453090 -0.126922 2.036933 4 35 0 2.938092 0.752814 1.043740 5 6 0 -0.882288 -0.949911 2.138908 6 1 0 -1.070853 -0.033755 -0.405240 7 1 0 0.552600 0.638490 -0.599844 8 1 0 0.336421 -1.101257 -0.399698 9 1 0 -1.917027 -0.777649 1.835026 10 1 0 -0.624154 -1.980974 1.880608 11 1 0 -0.834533 -0.853225 3.226749 12 1 0 -0.280244 1.055764 1.689574 13 1 0 1.749635 -1.172769 2.092690 14 1 0 1.512168 0.315618 3.027225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529591 0.000000 3 C 2.586482 1.529851 0.000000 4 Br 3.293088 2.993860 1.991381 0.000000 5 C 2.518352 1.536316 2.478245 4.323653 0.000000 6 H 1.092590 2.160897 3.513285 4.334729 2.710644 7 H 1.088915 2.179152 2.889521 2.899139 3.476016 8 H 1.094423 2.182126 2.851920 3.505679 2.820050 9 H 2.767931 2.173987 3.438299 5.151760 1.092109 10 H 2.768019 2.181248 2.788707 4.567663 1.093821 11 H 3.482265 2.191125 2.678880 4.645168 1.093172 12 H 2.140703 1.096334 2.126934 3.296448 2.141749 13 H 3.000689 2.185622 1.088505 2.494113 2.641746 14 H 3.497901 2.173309 1.086283 2.481656 2.850279 6 7 8 9 10 6 H 0.000000 7 H 1.767875 0.000000 8 H 1.766355 1.764514 0.000000 9 H 2.507624 3.746078 3.190100 0.000000 10 H 3.035836 3.794599 2.626100 1.766801 0.000000 11 H 3.730780 4.334993 3.818870 1.764765 1.768663 12 H 2.490052 2.471676 3.065627 2.462035 3.062114 13 H 3.936008 3.458799 2.866058 3.696879 2.516555 14 H 4.309974 3.765720 3.890208 3.791563 3.339601 11 12 13 14 11 H 0.000000 12 H 2.512843 0.000000 13 H 2.840091 3.041261 0.000000 14 H 2.629260 2.355816 1.773426 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5452066 1.3904458 1.2243008 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 326.7750982223 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.34D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.028326 0.020402 0.007969 Rot= 0.999977 -0.001948 0.003980 -0.005088 Ang= -0.77 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04777462 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001114364 -0.001414279 0.000116255 2 6 -0.000396813 0.003160079 -0.000208843 3 6 -0.000504023 -0.002342648 -0.000553686 4 35 -0.000894387 0.001237362 0.000355735 5 6 0.000102839 0.000168111 0.002274160 6 1 0.000166131 0.000092251 -0.000011191 7 1 0.000223202 0.000123725 -0.000453910 8 1 0.000031449 0.000035262 0.000347890 9 1 0.000094529 0.000050596 -0.000008792 10 1 0.000032289 0.000093796 -0.000013403 11 1 -0.000212938 -0.000212540 0.000184130 12 1 0.000236465 -0.000033377 -0.001344076 13 1 0.000412123 0.000243618 -0.001403195 14 1 -0.000405231 -0.001201956 0.000718927 ------------------------------------------------------------------- Cartesian Forces: Max 0.003160079 RMS 0.000898724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002022157 RMS 0.000734028 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 13 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00299 0.00357 0.01654 0.04055 0.04717 Eigenvalues --- 0.05260 0.05380 0.05417 0.05543 0.05617 Eigenvalues --- 0.05813 0.11852 0.13033 0.13275 0.13862 Eigenvalues --- 0.14693 0.15722 0.15934 0.16390 0.17167 Eigenvalues --- 0.17879 0.19218 0.25228 0.27773 0.29733 Eigenvalues --- 0.32526 0.34227 0.34370 0.34376 0.34712 Eigenvalues --- 0.34763 0.34951 0.35322 0.35570 0.35697 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.35218083D-04 EMin= 2.98818440D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02225738 RMS(Int)= 0.00034698 Iteration 2 RMS(Cart)= 0.00036473 RMS(Int)= 0.00006038 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00006038 Iteration 1 RMS(Cart)= 0.00000424 RMS(Int)= 0.00000332 Iteration 2 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000369 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000422 Iteration 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000464 Iteration 5 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89051 0.00004 0.00000 -0.00015 -0.00015 2.89036 R2 2.06470 -0.00015 0.00000 -0.00009 -0.00009 2.06460 R3 2.05775 0.00042 0.00000 0.00015 0.00015 2.05790 R4 2.06816 -0.00012 0.00000 0.00020 0.00020 2.06836 R5 2.89100 -0.00139 0.00000 -0.00367 -0.00367 2.88733 R6 2.90322 0.00104 0.00000 0.00057 0.00057 2.90379 R7 2.07177 -0.00041 0.00000 -0.00010 -0.00010 2.07167 R8 3.76317 -0.00030 0.00000 -0.00020 -0.00020 3.76297 R9 2.05698 -0.00019 0.00000 0.00020 0.00020 2.05718 R10 2.05278 0.00014 0.00000 0.00014 0.00014 2.05292 R11 2.06379 -0.00008 0.00000 -0.00002 -0.00002 2.06376 R12 2.06702 -0.00008 0.00000 -0.00001 -0.00001 2.06701 R13 2.06580 0.00016 0.00000 -0.00010 -0.00010 2.06570 A1 1.91760 0.00009 0.00000 0.00151 0.00151 1.91911 A2 1.94683 0.00050 0.00000 0.00013 0.00013 1.94695 A3 1.94514 -0.00058 0.00000 -0.00146 -0.00146 1.94369 A4 1.88964 -0.00019 0.00000 -0.00022 -0.00023 1.88942 A5 1.88033 0.00019 0.00000 -0.00020 -0.00020 1.88014 A6 1.88208 -0.00000 0.00000 0.00024 0.00024 1.88232 A7 2.01466 -0.00170 0.00000 -0.01131 -0.01141 2.00325 A8 1.92774 0.00176 0.00000 0.02316 0.02322 1.95096 A9 1.88640 0.00014 0.00000 -0.01383 -0.01392 1.87248 A10 1.88236 -0.00068 0.00000 -0.00103 -0.00097 1.88139 A11 1.86772 0.00103 0.00000 0.00205 0.00193 1.86965 A12 1.87994 -0.00052 0.00000 0.00099 0.00106 1.88099 A13 2.02205 -0.00202 0.00000 -0.00534 -0.00552 2.01653 A14 1.95607 0.00033 0.00000 -0.01102 -0.01113 1.94494 A15 1.94109 0.00026 0.00000 0.01242 0.01241 1.95350 A16 1.82022 0.00106 0.00000 -0.01766 -0.01792 1.80231 A17 1.80713 0.00049 0.00000 0.02109 0.02101 1.82815 A18 1.90700 -0.00002 0.00000 0.00137 0.00142 1.90843 A19 1.92798 -0.00017 0.00000 -0.00055 -0.00055 1.92742 A20 1.93626 -0.00016 0.00000 0.00059 0.00059 1.93685 A21 1.95075 0.00051 0.00000 0.00020 0.00020 1.95095 A22 1.88238 0.00009 0.00000 -0.00057 -0.00057 1.88182 A23 1.88004 -0.00014 0.00000 0.00016 0.00016 1.88020 A24 1.88394 -0.00014 0.00000 0.00014 0.00013 1.88408 D1 3.08982 -0.00039 0.00000 0.00924 0.00918 3.09900 D2 0.94906 0.00037 0.00000 0.00045 0.00043 0.94949 D3 -1.10350 -0.00007 0.00000 -0.00561 -0.00553 -1.10902 D4 -1.09776 -0.00025 0.00000 0.01004 0.00998 -1.08779 D5 3.04466 0.00051 0.00000 0.00125 0.00123 3.04589 D6 0.99210 0.00007 0.00000 -0.00481 -0.00472 0.98738 D7 1.00694 -0.00031 0.00000 0.00943 0.00936 1.01631 D8 -1.13382 0.00045 0.00000 0.00064 0.00062 -1.13320 D9 3.09681 0.00000 0.00000 -0.00542 -0.00534 3.09148 D10 0.75398 0.00113 0.00000 0.00000 0.00001 0.75399 D11 -1.33182 0.00096 0.00000 0.03620 0.03611 -1.29570 D12 2.81093 0.00056 0.00000 0.03330 0.03332 2.84425 D13 2.91869 0.00170 0.00000 0.02162 0.02162 2.94032 D14 0.83289 0.00153 0.00000 0.05783 0.05773 0.89063 D15 -1.30754 0.00113 0.00000 0.05492 0.05494 -1.25260 D16 -1.34610 0.00128 0.00000 0.02329 0.02334 -1.32276 D17 2.85128 0.00111 0.00000 0.05950 0.05945 2.91073 D18 0.71085 0.00071 0.00000 0.05659 0.05665 0.76750 D19 -1.05178 -0.00071 0.00000 0.00552 0.00552 -1.04626 D20 1.03474 -0.00082 0.00000 0.00483 0.00483 1.03957 D21 3.13838 -0.00076 0.00000 0.00555 0.00555 -3.13925 D22 3.01510 0.00072 0.00000 0.00473 0.00469 3.01979 D23 -1.18156 0.00062 0.00000 0.00405 0.00401 -1.17756 D24 0.92207 0.00068 0.00000 0.00477 0.00473 0.92680 D25 1.00475 0.00014 0.00000 0.00236 0.00240 1.00715 D26 3.09127 0.00003 0.00000 0.00168 0.00172 3.09299 D27 -1.08828 0.00009 0.00000 0.00240 0.00244 -1.08584 Item Value Threshold Converged? Maximum Force 0.002204 0.000450 NO RMS Force 0.000702 0.000300 NO Maximum Displacement 0.092887 0.001800 NO RMS Displacement 0.022304 0.001200 NO Predicted change in Energy=-2.214436D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019760 -0.119957 -0.083940 2 6 0 0.049685 0.037002 1.435912 3 6 0 1.446253 -0.127333 2.033488 4 35 0 2.917196 0.773598 1.038587 5 6 0 -0.887175 -0.946695 2.154127 6 1 0 -1.055164 -0.030973 -0.421085 7 1 0 0.571034 0.640746 -0.592080 8 1 0 0.350851 -1.099823 -0.400965 9 1 0 -1.922109 -0.780371 1.847659 10 1 0 -0.628510 -1.981507 1.911866 11 1 0 -0.839287 -0.832911 3.240254 12 1 0 -0.285795 1.053148 1.674106 13 1 0 1.754378 -1.171380 2.043537 14 1 0 1.506512 0.275362 3.040650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529513 0.000000 3 C 2.575413 1.527909 0.000000 4 Br 3.268673 2.987149 1.991276 0.000000 5 C 2.538671 1.536620 2.476043 4.321698 0.000000 6 H 1.092541 2.161886 3.505895 4.307856 2.738336 7 H 1.088996 2.179234 2.872205 2.860280 3.491131 8 H 1.094529 2.181098 2.841162 3.488286 2.843352 9 H 2.790368 2.173846 3.436110 5.146678 1.092097 10 H 2.796281 2.181939 2.785210 4.574413 1.093816 11 H 3.497169 2.191499 2.679145 4.641054 1.093120 12 H 2.130182 1.096283 2.126659 3.277375 2.142767 13 H 2.962974 2.176091 1.088612 2.478913 2.653396 14 H 3.499836 2.180446 1.086356 2.499305 2.830032 6 7 8 9 10 6 H 0.000000 7 H 1.767757 0.000000 8 H 1.766274 1.764819 0.000000 9 H 2.541730 3.766651 3.213209 0.000000 10 H 3.070713 3.819013 2.661898 1.766423 0.000000 11 H 3.754345 4.341365 3.840071 1.764818 1.768704 12 H 2.481345 2.457606 3.057208 2.463623 3.063187 13 H 3.907482 3.410363 2.819680 3.702407 2.520278 14 H 4.317365 3.768999 3.882190 3.780641 3.305440 11 12 13 14 11 H 0.000000 12 H 2.513243 0.000000 13 H 2.876420 3.040939 0.000000 14 H 2.602093 2.384273 1.774468 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5308931 1.3984042 1.2297356 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.2658799330 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.41D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.020373 -0.003060 0.000171 Rot= 0.999994 0.000557 -0.000577 -0.003360 Ang= 0.40 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04799632 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000587989 -0.003729915 0.000423843 2 6 0.000513151 0.006689763 0.000383862 3 6 0.000479258 -0.005344881 -0.002403366 4 35 -0.000453469 0.002409549 0.001618928 5 6 -0.000028453 -0.000000496 -0.000000654 6 1 0.000006514 0.000002012 -0.000002792 7 1 0.000015093 0.000004953 -0.000000604 8 1 -0.000002508 -0.000003770 0.000011350 9 1 0.000006813 -0.000009975 -0.000005976 10 1 0.000011979 -0.000000814 -0.000000634 11 1 -0.000000941 0.000010894 -0.000010883 12 1 0.000021280 -0.000013720 -0.000042472 13 1 0.000009595 0.000021598 0.000005687 14 1 0.000009677 -0.000035197 0.000023710 ------------------------------------------------------------------- Cartesian Forces: Max 0.006689763 RMS 0.001564594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003705966 RMS 0.000759460 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 13 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.22D-04 DEPred=-2.21D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 1.0163D+00 4.1349D-01 Trust test= 1.00D+00 RLast= 1.38D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00299 0.00356 0.01675 0.04017 0.04752 Eigenvalues --- 0.05251 0.05351 0.05405 0.05531 0.05613 Eigenvalues --- 0.05809 0.11855 0.13034 0.13273 0.13849 Eigenvalues --- 0.14677 0.15701 0.15907 0.16380 0.17186 Eigenvalues --- 0.17874 0.19246 0.25114 0.27789 0.29729 Eigenvalues --- 0.32481 0.34225 0.34371 0.34375 0.34711 Eigenvalues --- 0.34759 0.34951 0.35311 0.35566 0.35701 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.09218657D-07 EMin= 2.98694910D-03 Quartic linear search produced a step of 0.01645. Iteration 1 RMS(Cart)= 0.00099073 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000102 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89036 -0.00002 -0.00000 0.00006 0.00005 2.89041 R2 2.06460 -0.00000 -0.00000 -0.00002 -0.00002 2.06458 R3 2.05790 0.00001 0.00000 0.00001 0.00001 2.05791 R4 2.06836 -0.00000 0.00000 0.00000 0.00000 2.06836 R5 2.88733 0.00006 -0.00006 0.00028 0.00022 2.88755 R6 2.90379 -0.00000 0.00001 -0.00011 -0.00010 2.90369 R7 2.07167 -0.00003 -0.00000 -0.00008 -0.00008 2.07159 R8 3.76297 -0.00005 -0.00000 -0.00029 -0.00029 3.76268 R9 2.05718 -0.00002 0.00000 -0.00004 -0.00003 2.05714 R10 2.05292 0.00001 0.00000 0.00002 0.00002 2.05294 R11 2.06376 -0.00001 -0.00000 -0.00002 -0.00002 2.06375 R12 2.06701 0.00000 -0.00000 0.00001 0.00001 2.06702 R13 2.06570 -0.00001 -0.00000 -0.00002 -0.00003 2.06567 A1 1.91911 0.00001 0.00002 0.00005 0.00008 1.91918 A2 1.94695 -0.00001 0.00000 -0.00006 -0.00005 1.94690 A3 1.94369 -0.00002 -0.00002 -0.00009 -0.00011 1.94358 A4 1.88942 0.00000 -0.00000 0.00006 0.00006 1.88947 A5 1.88014 0.00000 -0.00000 0.00001 0.00001 1.88014 A6 1.88232 0.00001 0.00000 0.00003 0.00004 1.88235 A7 2.00325 0.00033 -0.00019 -0.00048 -0.00067 2.00258 A8 1.95096 -0.00145 0.00038 -0.00025 0.00014 1.95110 A9 1.87248 0.00108 -0.00023 -0.00004 -0.00027 1.87221 A10 1.88139 0.00010 -0.00002 0.00035 0.00034 1.88172 A11 1.86965 0.00000 0.00003 0.00010 0.00013 1.86978 A12 1.88099 -0.00003 0.00002 0.00037 0.00039 1.88139 A13 2.01653 -0.00007 -0.00009 0.00003 -0.00007 2.01647 A14 1.94494 0.00079 -0.00018 0.00007 -0.00012 1.94482 A15 1.95350 -0.00072 0.00020 0.00014 0.00034 1.95384 A16 1.80231 0.00135 -0.00029 0.00005 -0.00025 1.80205 A17 1.82815 -0.00128 0.00035 0.00001 0.00035 1.82850 A18 1.90843 -0.00003 0.00002 -0.00032 -0.00030 1.90813 A19 1.92742 0.00001 -0.00001 0.00006 0.00005 1.92748 A20 1.93685 -0.00001 0.00001 -0.00009 -0.00008 1.93677 A21 1.95095 -0.00001 0.00000 -0.00005 -0.00005 1.95090 A22 1.88182 0.00000 -0.00001 0.00000 -0.00001 1.88181 A23 1.88020 0.00000 0.00000 0.00005 0.00005 1.88025 A24 1.88408 0.00001 0.00000 0.00004 0.00004 1.88412 D1 3.09900 -0.00058 0.00015 0.00096 0.00111 3.10010 D2 0.94949 0.00020 0.00001 0.00106 0.00106 0.95055 D3 -1.10902 0.00038 -0.00009 0.00076 0.00067 -1.10835 D4 -1.08779 -0.00057 0.00016 0.00103 0.00119 -1.08659 D5 3.04589 0.00020 0.00002 0.00113 0.00115 3.04704 D6 0.98738 0.00039 -0.00008 0.00084 0.00076 0.98814 D7 1.01631 -0.00058 0.00015 0.00097 0.00112 1.01743 D8 -1.13320 0.00020 0.00001 0.00107 0.00108 -1.13212 D9 3.09148 0.00039 -0.00009 0.00078 0.00069 3.09216 D10 0.75399 0.00371 0.00000 0.00000 -0.00000 0.75398 D11 -1.29570 0.00140 0.00059 -0.00013 0.00046 -1.29524 D12 2.84425 0.00139 0.00055 0.00014 0.00068 2.84494 D13 2.94032 0.00213 0.00036 -0.00039 -0.00003 2.94028 D14 0.89063 -0.00018 0.00095 -0.00052 0.00043 0.89106 D15 -1.25260 -0.00020 0.00090 -0.00025 0.00065 -1.25195 D16 -1.32276 0.00214 0.00038 0.00027 0.00065 -1.32211 D17 2.91073 -0.00016 0.00098 0.00014 0.00111 2.91185 D18 0.76750 -0.00018 0.00093 0.00041 0.00134 0.76884 D19 -1.04626 -0.00032 0.00009 0.00156 0.00165 -1.04461 D20 1.03957 -0.00032 0.00008 0.00154 0.00162 1.04119 D21 -3.13925 -0.00032 0.00009 0.00149 0.00158 -3.13767 D22 3.01979 0.00019 0.00008 0.00208 0.00216 3.02195 D23 -1.17756 0.00019 0.00007 0.00206 0.00213 -1.17543 D24 0.92680 0.00019 0.00008 0.00201 0.00209 0.92889 D25 1.00715 0.00015 0.00004 0.00160 0.00164 1.00880 D26 3.09299 0.00015 0.00003 0.00159 0.00161 3.09460 D27 -1.08584 0.00015 0.00004 0.00153 0.00157 -1.08427 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002904 0.001800 NO RMS Displacement 0.000991 0.001200 YES Predicted change in Energy=-1.974232D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019678 -0.119788 -0.083676 2 6 0 0.049401 0.037021 1.436238 3 6 0 1.446349 -0.127314 2.033225 4 35 0 2.916576 0.773954 1.037875 5 6 0 -0.887402 -0.946762 2.154297 6 1 0 -1.054850 -0.029836 -0.421241 7 1 0 0.572080 0.640370 -0.591518 8 1 0 0.350139 -1.100016 -0.400513 9 1 0 -1.922128 -0.781714 1.846469 10 1 0 -0.627476 -1.981559 1.913302 11 1 0 -0.840824 -0.831861 3.240349 12 1 0 -0.285909 1.053247 1.674137 13 1 0 1.754655 -1.171297 2.042437 14 1 0 1.507176 0.274461 3.040733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529542 0.000000 3 C 2.574988 1.528026 0.000000 4 Br 3.267757 2.987047 1.991123 0.000000 5 C 2.538770 1.536568 2.476399 4.321749 0.000000 6 H 1.092530 2.161959 3.505696 4.306660 2.739013 7 H 1.089001 2.179224 2.871056 2.858221 3.491215 8 H 1.094532 2.181044 2.840934 3.488169 2.842895 9 H 2.789788 2.173831 3.436532 5.146550 1.092088 10 H 2.797057 2.181839 2.784485 4.573787 1.093821 11 H 3.497209 2.191409 2.680429 4.641938 1.093106 12 H 2.129976 1.096241 2.126826 3.277002 2.142985 13 H 2.962142 2.176098 1.088594 2.478549 2.653940 14 H 3.499806 2.180800 1.086368 2.499468 2.830399 6 7 8 9 10 6 H 0.000000 7 H 1.767787 0.000000 8 H 1.766270 1.764847 0.000000 9 H 2.541653 3.766587 3.211455 0.000000 10 H 3.072778 3.819368 2.662065 1.766414 0.000000 11 H 3.754503 4.341310 3.840075 1.764832 1.768722 12 H 2.480917 2.457603 3.057004 2.464547 3.063318 13 H 3.907168 3.408569 2.818820 3.702554 2.519474 14 H 4.317619 3.768493 3.882022 3.781784 3.304159 11 12 13 14 11 H 0.000000 12 H 2.512883 0.000000 13 H 2.878667 3.041076 0.000000 14 H 2.603247 2.385213 1.774277 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5324682 1.3985837 1.2299223 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.2866395051 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.41D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.001017 -0.000035 -0.000033 Rot= 1.000000 0.000008 -0.000096 -0.000060 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04799654 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000620186 -0.003752186 0.000425375 2 6 0.000620365 0.006701124 0.000305240 3 6 0.000417395 -0.005395608 -0.002372192 4 35 -0.000416904 0.002445961 0.001631699 5 6 0.000000360 0.000005628 0.000000890 6 1 -0.000001079 0.000000168 -0.000004091 7 1 -0.000001637 -0.000001928 -0.000000710 8 1 -0.000000287 -0.000002329 0.000000355 9 1 0.000002658 -0.000001087 -0.000003933 10 1 0.000002113 -0.000000030 0.000000014 11 1 0.000000857 0.000004234 -0.000003157 12 1 0.000002804 -0.000003544 0.000004471 13 1 -0.000006644 -0.000001305 0.000007908 14 1 0.000000187 0.000000903 0.000008131 ------------------------------------------------------------------- Cartesian Forces: Max 0.006701124 RMS 0.001571782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003751607 RMS 0.000768443 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 13 out of 101 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= -2.15D-07 DEPred=-1.97D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 6.66D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00275 0.00345 0.01681 0.04214 0.04726 Eigenvalues --- 0.05217 0.05380 0.05405 0.05539 0.05606 Eigenvalues --- 0.05813 0.11876 0.12898 0.13256 0.13879 Eigenvalues --- 0.14711 0.15680 0.15850 0.16371 0.17192 Eigenvalues --- 0.17897 0.19268 0.24482 0.27897 0.29728 Eigenvalues --- 0.32735 0.34205 0.34325 0.34375 0.34721 Eigenvalues --- 0.34779 0.34952 0.35409 0.35575 0.35758 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.51250073D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21689 -0.21689 Iteration 1 RMS(Cart)= 0.00021098 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89041 -0.00001 0.00001 -0.00004 -0.00003 2.89039 R2 2.06458 0.00000 -0.00000 0.00001 0.00001 2.06459 R3 2.05791 -0.00000 0.00000 -0.00001 -0.00000 2.05791 R4 2.06836 0.00000 0.00000 0.00000 0.00000 2.06837 R5 2.88755 0.00003 0.00005 0.00007 0.00011 2.88766 R6 2.90369 -0.00001 -0.00002 -0.00003 -0.00005 2.90364 R7 2.07159 -0.00000 -0.00002 0.00001 -0.00001 2.07158 R8 3.76268 -0.00002 -0.00006 -0.00007 -0.00013 3.76255 R9 2.05714 -0.00000 -0.00001 0.00001 -0.00000 2.05714 R10 2.05294 0.00001 0.00000 0.00001 0.00002 2.05296 R11 2.06375 -0.00000 -0.00000 0.00000 -0.00000 2.06374 R12 2.06702 0.00000 0.00000 0.00000 0.00000 2.06703 R13 2.06567 -0.00000 -0.00001 -0.00000 -0.00001 2.06567 A1 1.91918 0.00000 0.00002 0.00000 0.00002 1.91920 A2 1.94690 0.00000 -0.00001 0.00003 0.00002 1.94692 A3 1.94358 -0.00000 -0.00002 0.00001 -0.00002 1.94356 A4 1.88947 -0.00000 0.00001 -0.00003 -0.00002 1.88946 A5 1.88014 -0.00000 0.00000 -0.00001 -0.00001 1.88013 A6 1.88235 -0.00000 0.00001 -0.00001 0.00000 1.88236 A7 2.00258 0.00042 -0.00014 0.00015 0.00000 2.00259 A8 1.95110 -0.00148 0.00003 -0.00000 0.00003 1.95113 A9 1.87221 0.00108 -0.00006 0.00006 0.00000 1.87221 A10 1.88172 0.00005 0.00007 -0.00006 0.00002 1.88174 A11 1.86978 -0.00001 0.00003 -0.00007 -0.00004 1.86973 A12 1.88139 -0.00002 0.00009 -0.00010 -0.00001 1.88137 A13 2.01647 -0.00001 -0.00001 0.00002 0.00000 2.01647 A14 1.94482 0.00077 -0.00003 -0.00000 -0.00003 1.94479 A15 1.95384 -0.00077 0.00007 -0.00011 -0.00003 1.95381 A16 1.80205 0.00136 -0.00005 0.00016 0.00011 1.80216 A17 1.82850 -0.00131 0.00008 -0.00006 0.00001 1.82851 A18 1.90813 0.00000 -0.00006 0.00001 -0.00005 1.90808 A19 1.92748 -0.00000 0.00001 -0.00002 -0.00001 1.92746 A20 1.93677 -0.00000 -0.00002 0.00002 0.00001 1.93678 A21 1.95090 -0.00001 -0.00001 -0.00002 -0.00003 1.95087 A22 1.88181 0.00000 -0.00000 0.00000 0.00000 1.88181 A23 1.88025 0.00000 0.00001 0.00001 0.00002 1.88027 A24 1.88412 0.00000 0.00001 0.00001 0.00002 1.88413 D1 3.10010 -0.00060 0.00024 -0.00000 0.00024 3.10034 D2 0.95055 0.00020 0.00023 -0.00004 0.00019 0.95075 D3 -1.10835 0.00040 0.00015 0.00004 0.00019 -1.10816 D4 -1.08659 -0.00060 0.00026 -0.00001 0.00025 -1.08634 D5 3.04704 0.00020 0.00025 -0.00005 0.00020 3.04724 D6 0.98814 0.00040 0.00016 0.00003 0.00020 0.98834 D7 1.01743 -0.00060 0.00024 0.00001 0.00025 1.01768 D8 -1.13212 0.00020 0.00023 -0.00003 0.00021 -1.13191 D9 3.09216 0.00040 0.00015 0.00005 0.00020 3.09236 D10 0.75398 0.00375 -0.00000 0.00000 0.00000 0.75399 D11 -1.29524 0.00141 0.00010 -0.00022 -0.00012 -1.29536 D12 2.84494 0.00140 0.00015 -0.00015 -0.00000 2.84493 D13 2.94028 0.00216 -0.00001 0.00006 0.00005 2.94034 D14 0.89106 -0.00019 0.00009 -0.00016 -0.00007 0.89099 D15 -1.25195 -0.00020 0.00014 -0.00009 0.00005 -1.25190 D16 -1.32211 0.00214 0.00014 -0.00011 0.00003 -1.32209 D17 2.91185 -0.00020 0.00024 -0.00034 -0.00009 2.91175 D18 0.76884 -0.00021 0.00029 -0.00027 0.00002 0.76886 D19 -1.04461 -0.00030 0.00036 0.00014 0.00049 -1.04412 D20 1.04119 -0.00030 0.00035 0.00014 0.00049 1.04168 D21 -3.13767 -0.00030 0.00034 0.00015 0.00049 -3.13718 D22 3.02195 0.00015 0.00047 -0.00001 0.00046 3.02241 D23 -1.17543 0.00015 0.00046 -0.00000 0.00046 -1.17497 D24 0.92889 0.00015 0.00045 0.00001 0.00046 0.92935 D25 1.00880 0.00016 0.00036 0.00015 0.00051 1.00931 D26 3.09460 0.00016 0.00035 0.00016 0.00051 3.09511 D27 -1.08427 0.00016 0.00034 0.00017 0.00051 -1.08376 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000656 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-1.301786D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5295 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0925 -DE/DX = 0.0 ! ! R3 R(1,7) 1.089 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.528 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5366 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0962 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9911 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0886 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0864 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0921 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0938 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0931 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.9611 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.5491 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.3587 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.2587 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.7241 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.851 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7396 -DE/DX = 0.0004 ! ! A8 A(1,2,5) 111.7896 -DE/DX = -0.0015 ! ! A9 A(1,2,12) 107.2698 -DE/DX = 0.0011 ! ! A10 A(3,2,5) 107.8148 -DE/DX = 0.0001 ! ! A11 A(3,2,12) 107.1303 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.7955 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.5351 -DE/DX = 0.0 ! ! A14 A(2,3,13) 111.4301 -DE/DX = 0.0008 ! ! A15 A(2,3,14) 111.9467 -DE/DX = -0.0008 ! ! A16 A(4,3,13) 103.25 -DE/DX = 0.0014 ! ! A17 A(4,3,14) 104.7653 -DE/DX = -0.0013 ! ! A18 A(13,3,14) 109.3278 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.4363 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.9689 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.7785 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.8197 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.7304 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9519 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 177.6229 -DE/DX = -0.0006 ! ! D2 D(6,1,2,5) 54.4627 -DE/DX = 0.0002 ! ! D3 D(6,1,2,12) -63.5037 -DE/DX = 0.0004 ! ! D4 D(7,1,2,3) -62.2571 -DE/DX = -0.0006 ! ! D5 D(7,1,2,5) 174.5827 -DE/DX = 0.0002 ! ! D6 D(7,1,2,12) 56.6162 -DE/DX = 0.0004 ! ! D7 D(8,1,2,3) 58.2946 -DE/DX = -0.0006 ! ! D8 D(8,1,2,5) -64.8656 -DE/DX = 0.0002 ! ! D9 D(8,1,2,12) 177.168 -DE/DX = 0.0004 ! ! D10 D(1,2,3,4) 43.2001 -DE/DX = 0.0038 ! ! D11 D(1,2,3,13) -74.212 -DE/DX = 0.0014 ! ! D12 D(1,2,3,14) 163.0029 -DE/DX = 0.0014 ! ! D13 D(5,2,3,4) 168.4658 -DE/DX = 0.0022 ! ! D14 D(5,2,3,13) 51.0537 -DE/DX = -0.0002 ! ! D15 D(5,2,3,14) -71.7314 -DE/DX = -0.0002 ! ! D16 D(12,2,3,4) -75.7514 -DE/DX = 0.0021 ! ! D17 D(12,2,3,13) 166.8365 -DE/DX = -0.0002 ! ! D18 D(12,2,3,14) 44.0514 -DE/DX = -0.0002 ! ! D19 D(1,2,5,9) -59.8518 -DE/DX = -0.0003 ! ! D20 D(1,2,5,10) 59.656 -DE/DX = -0.0003 ! ! D21 D(1,2,5,11) -179.7755 -DE/DX = -0.0003 ! ! D22 D(3,2,5,9) 173.1451 -DE/DX = 0.0002 ! ! D23 D(3,2,5,10) -67.3471 -DE/DX = 0.0002 ! ! D24 D(3,2,5,11) 53.2214 -DE/DX = 0.0002 ! ! D25 D(12,2,5,9) 57.7998 -DE/DX = 0.0002 ! ! D26 D(12,2,5,10) 177.3075 -DE/DX = 0.0002 ! ! D27 D(12,2,5,11) -62.124 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00795295 RMS(Int)= 0.00622166 Iteration 2 RMS(Cart)= 0.00008126 RMS(Int)= 0.00622147 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00622147 Iteration 1 RMS(Cart)= 0.00499322 RMS(Int)= 0.00390398 Iteration 2 RMS(Cart)= 0.00313447 RMS(Int)= 0.00433624 Iteration 3 RMS(Cart)= 0.00196725 RMS(Int)= 0.00496752 Iteration 4 RMS(Cart)= 0.00123452 RMS(Int)= 0.00545838 Iteration 5 RMS(Cart)= 0.00077464 RMS(Int)= 0.00579386 Iteration 6 RMS(Cart)= 0.00048605 RMS(Int)= 0.00601327 Iteration 7 RMS(Cart)= 0.00030497 RMS(Int)= 0.00615403 Iteration 8 RMS(Cart)= 0.00019134 RMS(Int)= 0.00624348 Iteration 9 RMS(Cart)= 0.00012005 RMS(Int)= 0.00630003 Iteration 10 RMS(Cart)= 0.00007532 RMS(Int)= 0.00633568 Iteration 11 RMS(Cart)= 0.00004726 RMS(Int)= 0.00635810 Iteration 12 RMS(Cart)= 0.00002965 RMS(Int)= 0.00637220 Iteration 13 RMS(Cart)= 0.00001860 RMS(Int)= 0.00638105 Iteration 14 RMS(Cart)= 0.00001167 RMS(Int)= 0.00638661 Iteration 15 RMS(Cart)= 0.00000732 RMS(Int)= 0.00639009 Iteration 16 RMS(Cart)= 0.00000459 RMS(Int)= 0.00639228 Iteration 17 RMS(Cart)= 0.00000288 RMS(Int)= 0.00639366 Iteration 18 RMS(Cart)= 0.00000181 RMS(Int)= 0.00639452 Iteration 19 RMS(Cart)= 0.00000113 RMS(Int)= 0.00639506 Iteration 20 RMS(Cart)= 0.00000071 RMS(Int)= 0.00639540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030001 -0.131689 -0.081516 2 6 0 0.058703 0.044460 1.435266 3 6 0 1.455172 -0.135514 2.029031 4 35 0 2.921828 0.817421 1.077429 5 6 0 -0.885167 -0.939121 2.144246 6 1 0 -1.068375 -0.037290 -0.407881 7 1 0 0.562000 0.616621 -0.606420 8 1 0 0.327678 -1.119152 -0.389750 9 1 0 -1.918423 -0.765166 1.836383 10 1 0 -0.631375 -1.973581 1.895368 11 1 0 -0.839315 -0.833121 3.231235 12 1 0 -0.268883 1.060722 1.683549 13 1 0 1.766929 -1.178483 2.036763 14 1 0 1.507338 0.262799 3.038413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529551 0.000000 3 C 2.580729 1.528094 0.000000 4 Br 3.310175 2.987139 1.991158 0.000000 5 C 2.517394 1.536546 2.477144 4.326285 0.000000 6 H 1.092540 2.161985 3.509483 4.342625 2.712972 7 H 1.089017 2.179257 2.882545 2.905935 3.475743 8 H 1.094544 2.181060 2.844167 3.554228 2.815056 9 H 2.765098 2.173802 3.437254 5.148652 1.092089 10 H 2.768084 2.181832 2.783888 4.591728 1.093827 11 H 3.481568 2.191367 2.682652 4.637819 1.093107 12 H 2.143447 1.096242 2.126664 3.256871 2.142760 13 H 2.968475 2.185274 1.088594 2.497547 2.665044 14 H 3.500427 2.171703 1.086382 2.480694 2.822804 6 7 8 9 10 6 H 0.000000 7 H 1.767806 0.000000 8 H 1.766273 1.764869 0.000000 9 H 2.507809 3.745547 3.182128 0.000000 10 H 3.040584 3.793710 2.621373 1.766420 0.000000 11 H 3.732155 4.335093 3.815130 1.764852 1.768737 12 H 2.493772 2.476197 3.066970 2.465402 3.063212 13 H 3.913764 3.414772 2.821865 3.713866 2.530620 14 H 4.312921 3.782018 3.879908 3.773251 3.298794 11 12 13 14 11 H 0.000000 12 H 2.511447 0.000000 13 H 2.887654 3.046855 0.000000 14 H 2.597114 2.372193 1.774255 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5589600 1.3867525 1.2222862 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 326.6856953527 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.38D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.030354 0.021499 0.008876 Rot= 0.999977 -0.002140 0.004249 -0.004930 Ang= -0.79 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04837473 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001151815 -0.001058254 0.000067071 2 6 -0.000419398 0.002449683 -0.000226515 3 6 -0.000558362 -0.001787647 -0.000313257 4 35 -0.000837538 0.000958181 0.000225491 5 6 0.000101718 0.000186131 0.002272562 6 1 0.000166027 0.000102324 -0.000017308 7 1 0.000233338 0.000133020 -0.000461110 8 1 0.000019893 0.000051682 0.000349014 9 1 0.000085147 0.000047032 -0.000012249 10 1 0.000026899 0.000090434 -0.000009806 11 1 -0.000213313 -0.000208480 0.000183399 12 1 0.000211571 -0.000043003 -0.001332969 13 1 0.000420298 0.000320195 -0.001378879 14 1 -0.000388095 -0.001241298 0.000654556 ------------------------------------------------------------------- Cartesian Forces: Max 0.002449683 RMS 0.000784944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001995511 RMS 0.000706155 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 14 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00275 0.00345 0.01682 0.04261 0.04695 Eigenvalues --- 0.05229 0.05394 0.05415 0.05548 0.05608 Eigenvalues --- 0.05813 0.11875 0.12911 0.13210 0.13895 Eigenvalues --- 0.14731 0.15675 0.15877 0.16379 0.17189 Eigenvalues --- 0.17901 0.19254 0.24506 0.27879 0.29741 Eigenvalues --- 0.32733 0.34205 0.34324 0.34375 0.34722 Eigenvalues --- 0.34777 0.34951 0.35412 0.35576 0.35755 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.18375220D-04 EMin= 2.75488240D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02241030 RMS(Int)= 0.00033604 Iteration 2 RMS(Cart)= 0.00035349 RMS(Int)= 0.00005603 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00005603 Iteration 1 RMS(Cart)= 0.00000483 RMS(Int)= 0.00000376 Iteration 2 RMS(Cart)= 0.00000303 RMS(Int)= 0.00000417 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000478 Iteration 4 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000525 Iteration 5 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89043 0.00006 0.00000 -0.00064 -0.00064 2.88979 R2 2.06460 -0.00014 0.00000 0.00006 0.00006 2.06466 R3 2.05794 0.00044 0.00000 0.00015 0.00015 2.05809 R4 2.06839 -0.00014 0.00000 0.00020 0.00020 2.06859 R5 2.88768 -0.00136 0.00000 -0.00165 -0.00165 2.88603 R6 2.90365 0.00105 0.00000 -0.00015 -0.00015 2.90351 R7 2.07160 -0.00040 0.00000 -0.00018 -0.00018 2.07142 R8 3.76274 -0.00027 0.00000 -0.00198 -0.00198 3.76077 R9 2.05714 -0.00020 0.00000 0.00019 0.00019 2.05733 R10 2.05296 0.00013 0.00000 0.00042 0.00042 2.05338 R11 2.06375 -0.00007 0.00000 -0.00005 -0.00005 2.06370 R12 2.06703 -0.00008 0.00000 0.00004 0.00004 2.06708 R13 2.06567 0.00015 0.00000 -0.00018 -0.00018 2.06550 A1 1.91920 0.00009 0.00000 0.00180 0.00180 1.92099 A2 1.94692 0.00049 0.00000 0.00054 0.00054 1.94745 A3 1.94357 -0.00058 0.00000 -0.00156 -0.00156 1.94201 A4 1.88947 -0.00020 0.00000 -0.00068 -0.00068 1.88879 A5 1.88012 0.00019 0.00000 -0.00039 -0.00039 1.87973 A6 1.88235 -0.00000 0.00000 0.00026 0.00026 1.88261 A7 2.00949 -0.00173 0.00000 -0.01033 -0.01045 1.99904 A8 1.92646 0.00189 0.00000 0.02345 0.02352 1.94998 A9 1.89023 0.00003 0.00000 -0.01339 -0.01348 1.87675 A10 1.88251 -0.00067 0.00000 -0.00080 -0.00076 1.88175 A11 1.86948 0.00102 0.00000 0.00078 0.00067 1.87015 A12 1.88111 -0.00053 0.00000 0.00018 0.00025 1.88136 A13 2.01648 -0.00200 0.00000 -0.00538 -0.00555 2.01093 A14 1.95769 0.00026 0.00000 -0.01125 -0.01135 1.94634 A15 1.94091 0.00033 0.00000 0.01140 0.01139 1.95231 A16 1.82448 0.00090 0.00000 -0.01548 -0.01571 1.80877 A17 1.80617 0.00062 0.00000 0.02083 0.02077 1.82693 A18 1.90808 -0.00003 0.00000 0.00097 0.00102 1.90910 A19 1.92746 -0.00017 0.00000 -0.00083 -0.00083 1.92663 A20 1.93678 -0.00015 0.00000 0.00086 0.00086 1.93764 A21 1.95087 0.00050 0.00000 -0.00031 -0.00031 1.95056 A22 1.88181 0.00008 0.00000 -0.00058 -0.00058 1.88122 A23 1.88028 -0.00014 0.00000 0.00053 0.00053 1.88081 A24 1.88413 -0.00014 0.00000 0.00034 0.00034 1.88447 D1 3.09021 -0.00031 0.00000 0.01320 0.01315 3.10336 D2 0.95412 0.00035 0.00000 0.00333 0.00331 0.95742 D3 -1.10140 -0.00010 0.00000 -0.00230 -0.00223 -1.10363 D4 -1.09647 -0.00018 0.00000 0.01389 0.01384 -1.08263 D5 3.05062 0.00048 0.00000 0.00402 0.00400 3.05462 D6 0.99510 0.00003 0.00000 -0.00161 -0.00153 0.99357 D7 1.00757 -0.00024 0.00000 0.01351 0.01346 1.02102 D8 -1.12853 0.00042 0.00000 0.00364 0.00362 -1.12491 D9 3.09913 -0.00003 0.00000 -0.00199 -0.00191 3.09722 D10 0.81681 0.00073 0.00000 0.00000 0.00001 0.81682 D11 -1.27181 0.00080 0.00000 0.03342 0.03334 -1.23847 D12 2.86851 0.00041 0.00000 0.03192 0.03194 2.90045 D13 2.97632 0.00148 0.00000 0.02282 0.02281 2.99913 D14 0.88770 0.00155 0.00000 0.05623 0.05614 0.94385 D15 -1.25516 0.00115 0.00000 0.05474 0.05475 -1.20042 D16 -1.28615 0.00105 0.00000 0.02303 0.02307 -1.26309 D17 2.90841 0.00112 0.00000 0.05644 0.05640 2.96481 D18 0.76555 0.00072 0.00000 0.05495 0.05500 0.82055 D19 -1.04924 -0.00067 0.00000 0.01230 0.01231 -1.03693 D20 1.03656 -0.00077 0.00000 0.01158 0.01159 1.04815 D21 3.14088 -0.00071 0.00000 0.01240 0.01241 -3.12990 D22 3.02495 0.00070 0.00000 0.01004 0.01000 3.03495 D23 -1.17243 0.00060 0.00000 0.00933 0.00928 -1.16315 D24 0.93189 0.00066 0.00000 0.01014 0.01010 0.94198 D25 1.01188 0.00012 0.00000 0.00944 0.00948 1.02136 D26 3.09768 0.00001 0.00000 0.00873 0.00876 3.10644 D27 -1.08118 0.00007 0.00000 0.00954 0.00958 -1.07161 Item Value Threshold Converged? Maximum Force 0.002181 0.000450 NO RMS Force 0.000696 0.000300 NO Maximum Displacement 0.090107 0.001800 NO RMS Displacement 0.022449 0.001200 NO Predicted change in Energy=-2.129420D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019893 -0.130326 -0.084226 2 6 0 0.052411 0.037215 1.434060 3 6 0 1.449669 -0.136771 2.025497 4 35 0 2.900515 0.838237 1.074207 5 6 0 -0.889562 -0.936249 2.159176 6 1 0 -1.053568 -0.030057 -0.423605 7 1 0 0.581553 0.617687 -0.598876 8 1 0 0.337159 -1.118230 -0.392155 9 1 0 -1.922320 -0.771659 1.844651 10 1 0 -0.632193 -1.974589 1.930879 11 1 0 -0.847030 -0.808915 3.243914 12 1 0 -0.273645 1.056892 1.669607 13 1 0 1.772134 -1.175975 1.989080 14 1 0 1.502879 0.221646 3.049906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529212 0.000000 3 C 2.571105 1.527219 0.000000 4 Br 3.287683 2.980407 1.990113 0.000000 5 C 2.537457 1.536469 2.475689 4.323267 0.000000 6 H 1.092573 2.163015 3.503667 4.316497 2.742049 7 H 1.089094 2.179396 2.865338 2.868002 3.490808 8 H 1.094651 2.179723 2.836544 3.542425 2.836767 9 H 2.784080 2.173114 3.436000 5.142479 1.092065 10 H 2.799441 2.182399 2.778610 4.596292 1.093851 11 H 3.495876 2.191004 2.685357 4.633015 1.093014 12 H 2.133027 1.096146 2.126334 3.236912 2.142812 13 H 2.933145 2.176539 1.088694 2.483402 2.677877 14 H 3.502213 2.179181 1.086603 2.497390 2.803193 6 7 8 9 10 6 H 0.000000 7 H 1.767460 0.000000 8 H 1.766134 1.765183 0.000000 9 H 2.539623 3.764371 3.198227 0.000000 10 H 3.082589 3.820044 2.658850 1.766042 0.000000 11 H 3.754992 4.340861 3.836531 1.765099 1.768901 12 H 2.484205 2.463793 3.058610 2.468273 3.063772 13 H 3.888286 3.366337 2.780785 3.719317 2.534158 14 H 4.320191 3.784085 3.873235 3.764476 3.261012 11 12 13 14 11 H 0.000000 12 H 2.507678 0.000000 13 H 2.927346 3.045155 0.000000 14 H 2.573279 2.399770 1.775160 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5366073 1.3947825 1.2277475 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.1687018875 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.47D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.019369 -0.002857 0.000718 Rot= 0.999994 0.000397 -0.000397 -0.003435 Ang= 0.40 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04859278 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000509673 -0.003389192 0.000287354 2 6 0.000805820 0.006028625 0.000676421 3 6 -0.000057477 -0.004594716 -0.002184126 4 35 -0.000325200 0.002054139 0.001400711 5 6 -0.000064714 -0.000092500 -0.000008692 6 1 0.000044584 0.000000475 0.000050302 7 1 0.000066602 0.000036964 0.000011013 8 1 0.000000884 0.000005201 -0.000000328 9 1 -0.000033856 -0.000025311 0.000036167 10 1 -0.000011957 -0.000004223 0.000000877 11 1 -0.000024685 -0.000030413 0.000006775 12 1 -0.000020950 0.000036043 -0.000132031 13 1 0.000124495 0.000063700 -0.000071700 14 1 0.000006127 -0.000088791 -0.000072743 ------------------------------------------------------------------- Cartesian Forces: Max 0.006028625 RMS 0.001393332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003201118 RMS 0.000660778 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 14 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.18D-04 DEPred=-2.13D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 1.0163D+00 4.1300D-01 Trust test= 1.02D+00 RLast= 1.38D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00276 0.00346 0.01688 0.04167 0.04729 Eigenvalues --- 0.05215 0.05380 0.05404 0.05536 0.05605 Eigenvalues --- 0.05815 0.11870 0.12915 0.13201 0.13918 Eigenvalues --- 0.14719 0.15662 0.15860 0.16370 0.17250 Eigenvalues --- 0.17868 0.19345 0.24464 0.27840 0.29583 Eigenvalues --- 0.32453 0.34208 0.34322 0.34372 0.34713 Eigenvalues --- 0.34768 0.34954 0.35356 0.35565 0.35640 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.29116291D-06 EMin= 2.76105717D-03 Quartic linear search produced a step of 0.04218. Iteration 1 RMS(Cart)= 0.00136035 RMS(Int)= 0.00000270 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000247 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88979 0.00004 -0.00003 0.00053 0.00050 2.89029 R2 2.06466 -0.00006 0.00000 -0.00017 -0.00016 2.06450 R3 2.05809 0.00006 0.00001 0.00006 0.00007 2.05816 R4 2.06859 -0.00000 0.00001 0.00003 0.00004 2.06863 R5 2.88603 -0.00030 -0.00007 -0.00093 -0.00100 2.88503 R6 2.90351 0.00020 -0.00001 0.00050 0.00049 2.90400 R7 2.07142 0.00001 -0.00001 0.00002 0.00001 2.07143 R8 3.76077 0.00010 -0.00008 0.00093 0.00084 3.76161 R9 2.05733 -0.00002 0.00001 -0.00003 -0.00002 2.05731 R10 2.05338 -0.00010 0.00002 -0.00023 -0.00021 2.05317 R11 2.06370 0.00002 -0.00000 0.00002 0.00002 2.06373 R12 2.06708 0.00000 0.00000 -0.00003 -0.00002 2.06705 R13 2.06550 0.00000 -0.00001 -0.00001 -0.00002 2.06548 A1 1.92099 -0.00004 0.00008 -0.00015 -0.00008 1.92092 A2 1.94745 -0.00005 0.00002 -0.00039 -0.00037 1.94708 A3 1.94201 0.00002 -0.00007 0.00012 0.00005 1.94206 A4 1.88879 0.00005 -0.00003 0.00032 0.00030 1.88908 A5 1.87973 0.00002 -0.00002 0.00010 0.00009 1.87981 A6 1.88261 0.00001 0.00001 0.00003 0.00004 1.88265 A7 1.99904 0.00012 -0.00044 -0.00127 -0.00172 1.99733 A8 1.94998 -0.00124 0.00099 -0.00108 -0.00008 1.94990 A9 1.87675 0.00096 -0.00057 0.00005 -0.00053 1.87623 A10 1.88175 0.00017 -0.00003 0.00058 0.00055 1.88229 A11 1.87015 0.00007 0.00003 0.00095 0.00098 1.87112 A12 1.88136 -0.00003 0.00001 0.00098 0.00099 1.88235 A13 2.01093 -0.00014 -0.00023 0.00015 -0.00009 2.01084 A14 1.94634 0.00079 -0.00048 0.00068 0.00020 1.94654 A15 1.95231 -0.00060 0.00048 0.00061 0.00109 1.95339 A16 1.80877 0.00110 -0.00066 -0.00125 -0.00192 1.80684 A17 1.82693 -0.00108 0.00088 -0.00018 0.00069 1.82762 A18 1.90910 -0.00005 0.00004 -0.00019 -0.00015 1.90895 A19 1.92663 0.00006 -0.00004 0.00043 0.00039 1.92702 A20 1.93764 -0.00001 0.00004 -0.00028 -0.00024 1.93740 A21 1.95056 0.00004 -0.00001 0.00027 0.00025 1.95081 A22 1.88122 -0.00003 -0.00002 -0.00011 -0.00013 1.88109 A23 1.88081 -0.00005 0.00002 -0.00023 -0.00021 1.88060 A24 1.88447 -0.00002 0.00001 -0.00010 -0.00008 1.88439 D1 3.10336 -0.00049 0.00055 0.00006 0.00061 3.10397 D2 0.95742 0.00018 0.00014 0.00112 0.00126 0.95868 D3 -1.10363 0.00034 -0.00009 0.00051 0.00042 -1.10321 D4 -1.08263 -0.00049 0.00058 0.00010 0.00069 -1.08194 D5 3.05462 0.00018 0.00017 0.00117 0.00133 3.05596 D6 0.99357 0.00034 -0.00006 0.00056 0.00050 0.99407 D7 1.02102 -0.00050 0.00057 -0.00005 0.00052 1.02154 D8 -1.12491 0.00017 0.00015 0.00101 0.00117 -1.12375 D9 3.09722 0.00033 -0.00008 0.00041 0.00033 3.09755 D10 0.81682 0.00320 0.00000 0.00000 -0.00000 0.81682 D11 -1.23847 0.00129 0.00141 0.00102 0.00242 -1.23605 D12 2.90045 0.00121 0.00135 0.00033 0.00168 2.90213 D13 2.99913 0.00179 0.00096 -0.00186 -0.00090 2.99824 D14 0.94385 -0.00012 0.00237 -0.00084 0.00152 0.94537 D15 -1.20042 -0.00020 0.00231 -0.00153 0.00078 -1.19963 D16 -1.26309 0.00187 0.00097 0.00005 0.00103 -1.26206 D17 2.96481 -0.00004 0.00238 0.00107 0.00345 2.96826 D18 0.82055 -0.00012 0.00232 0.00038 0.00271 0.82325 D19 -1.03693 -0.00035 0.00052 -0.00165 -0.00114 -1.03806 D20 1.04815 -0.00035 0.00049 -0.00169 -0.00120 1.04695 D21 -3.12990 -0.00035 0.00052 -0.00183 -0.00130 -3.13120 D22 3.03495 0.00024 0.00042 0.00030 0.00072 3.03567 D23 -1.16315 0.00024 0.00039 0.00026 0.00065 -1.16250 D24 0.94198 0.00024 0.00043 0.00013 0.00055 0.94253 D25 1.02136 0.00010 0.00040 -0.00161 -0.00121 1.02016 D26 3.10644 0.00010 0.00037 -0.00164 -0.00127 3.10517 D27 -1.07161 0.00009 0.00040 -0.00178 -0.00137 -1.07298 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.004833 0.001800 NO RMS Displacement 0.001361 0.001200 NO Predicted change in Energy=-1.490489D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019050 -0.130464 -0.083616 2 6 0 0.051832 0.037763 1.434929 3 6 0 1.449015 -0.136308 2.025156 4 35 0 2.899524 0.838614 1.072331 5 6 0 -0.890305 -0.936263 2.159630 6 1 0 -1.052269 -0.029762 -0.423976 7 1 0 0.583528 0.617105 -0.597662 8 1 0 0.337834 -1.118684 -0.390797 9 1 0 -1.923163 -0.772026 1.845209 10 1 0 -0.632581 -1.974387 1.930810 11 1 0 -0.848077 -0.809626 3.244450 12 1 0 -0.274379 1.057701 1.669154 13 1 0 1.772453 -1.175119 1.986523 14 1 0 1.503745 0.220364 3.049975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529478 0.000000 3 C 2.569468 1.526692 0.000000 4 Br 3.285331 2.980300 1.990559 0.000000 5 C 2.537824 1.536731 2.475971 4.323796 0.000000 6 H 1.092487 2.163129 3.502288 4.313894 2.742808 7 H 1.089130 2.179396 2.862844 2.863875 3.491103 8 H 1.094672 2.180010 2.834892 3.540341 2.836597 9 H 2.785249 2.173636 3.436292 5.142938 1.092076 10 H 2.798997 2.182445 2.778575 4.596273 1.093838 11 H 3.496365 2.191408 2.686386 4.634578 1.093003 12 H 2.132869 1.096151 2.126613 3.236952 2.143787 13 H 2.930233 2.176207 1.088684 2.482168 2.679048 14 H 3.501625 2.179396 1.086492 2.498301 2.803922 6 7 8 9 10 6 H 0.000000 7 H 1.767607 0.000000 8 H 1.766137 1.765254 0.000000 9 H 2.541380 3.765741 3.198750 0.000000 10 H 3.082649 3.819414 2.657780 1.765957 0.000000 11 H 3.755959 4.341299 3.836264 1.764964 1.768829 12 H 2.483723 2.463450 3.058570 2.469288 3.064365 13 H 3.886052 3.362086 2.777223 3.720220 2.534980 14 H 4.320197 3.782785 3.871861 3.765634 3.260882 11 12 13 14 11 H 0.000000 12 H 2.509501 0.000000 13 H 2.929701 3.045609 0.000000 14 H 2.574833 2.401984 1.774967 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5410010 1.3949911 1.2280649 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.1952158378 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.46D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.001917 -0.000549 -0.000288 Rot= 1.000000 0.000134 -0.000194 -0.000069 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04859444 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000588450 -0.003361866 0.000363271 2 6 0.000697463 0.005912918 0.000347961 3 6 0.000240950 -0.004702028 -0.002178327 4 35 -0.000357851 0.002115183 0.001507585 5 6 -0.000000353 -0.000010249 -0.000029885 6 1 -0.000001186 0.000004298 0.000007788 7 1 0.000011188 0.000008923 0.000005772 8 1 -0.000001488 0.000019227 0.000016360 9 1 -0.000008117 0.000007208 0.000005189 10 1 -0.000001984 -0.000003851 0.000000800 11 1 -0.000000528 -0.000007275 0.000013172 12 1 -0.000023536 -0.000009415 -0.000026799 13 1 0.000015144 0.000019504 -0.000009306 14 1 0.000018748 0.000007422 -0.000023580 ------------------------------------------------------------------- Cartesian Forces: Max 0.005912918 RMS 0.001389955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003322066 RMS 0.000680986 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 14 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.67D-06 DEPred=-1.49D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 7.97D-03 DXNew= 1.0163D+00 2.3895D-02 Trust test= 1.12D+00 RLast= 7.97D-03 DXMaxT set to 6.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00277 0.00341 0.01739 0.04111 0.04770 Eigenvalues --- 0.05132 0.05275 0.05403 0.05498 0.05601 Eigenvalues --- 0.05664 0.11750 0.12729 0.13215 0.13837 Eigenvalues --- 0.14673 0.15705 0.15784 0.16354 0.17490 Eigenvalues --- 0.17962 0.19258 0.24433 0.27855 0.29491 Eigenvalues --- 0.31792 0.34208 0.34262 0.34379 0.34663 Eigenvalues --- 0.34789 0.34961 0.35078 0.35527 0.35592 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.96948325D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17203 -0.17203 Iteration 1 RMS(Cart)= 0.00047617 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89029 0.00000 0.00009 -0.00001 0.00008 2.89037 R2 2.06450 -0.00000 -0.00003 0.00001 -0.00001 2.06449 R3 2.05816 0.00001 0.00001 0.00002 0.00003 2.05819 R4 2.06863 -0.00002 0.00001 -0.00007 -0.00006 2.06857 R5 2.88503 -0.00006 -0.00017 -0.00012 -0.00029 2.88474 R6 2.90400 0.00001 0.00009 0.00001 0.00009 2.90409 R7 2.07143 -0.00001 0.00000 -0.00003 -0.00003 2.07139 R8 3.76161 0.00005 0.00015 0.00038 0.00053 3.76214 R9 2.05731 -0.00001 -0.00000 -0.00005 -0.00005 2.05727 R10 2.05317 -0.00002 -0.00004 -0.00002 -0.00006 2.05312 R11 2.06373 0.00001 0.00000 0.00001 0.00002 2.06374 R12 2.06705 0.00000 -0.00000 0.00000 0.00000 2.06705 R13 2.06548 0.00001 -0.00000 0.00004 0.00004 2.06552 A1 1.92092 -0.00001 -0.00001 -0.00004 -0.00006 1.92086 A2 1.94708 -0.00001 -0.00006 -0.00002 -0.00009 1.94699 A3 1.94206 -0.00001 0.00001 -0.00008 -0.00007 1.94199 A4 1.88908 0.00001 0.00005 0.00003 0.00008 1.88916 A5 1.87981 0.00001 0.00001 0.00009 0.00010 1.87992 A6 1.88265 0.00001 0.00001 0.00003 0.00004 1.88269 A7 1.99733 0.00036 -0.00030 0.00023 -0.00006 1.99726 A8 1.94990 -0.00132 -0.00001 -0.00019 -0.00020 1.94970 A9 1.87623 0.00096 -0.00009 -0.00004 -0.00013 1.87609 A10 1.88229 0.00006 0.00009 -0.00006 0.00003 1.88232 A11 1.87112 0.00000 0.00017 0.00019 0.00035 1.87148 A12 1.88235 -0.00002 0.00017 -0.00013 0.00004 1.88239 A13 2.01084 -0.00005 -0.00002 -0.00016 -0.00018 2.01066 A14 1.94654 0.00071 0.00003 0.00017 0.00020 1.94674 A15 1.95339 -0.00065 0.00019 0.00011 0.00029 1.95369 A16 1.80684 0.00120 -0.00033 0.00004 -0.00029 1.80656 A17 1.82762 -0.00117 0.00012 -0.00033 -0.00021 1.82741 A18 1.90895 -0.00000 -0.00003 0.00016 0.00013 1.90908 A19 1.92702 -0.00000 0.00007 -0.00006 0.00001 1.92703 A20 1.93740 0.00000 -0.00004 0.00001 -0.00003 1.93737 A21 1.95081 0.00001 0.00004 0.00004 0.00009 1.95090 A22 1.88109 0.00000 -0.00002 0.00006 0.00003 1.88113 A23 1.88060 -0.00001 -0.00004 -0.00003 -0.00006 1.88054 A24 1.88439 -0.00001 -0.00001 -0.00003 -0.00004 1.88435 D1 3.10397 -0.00053 0.00010 -0.00027 -0.00017 3.10380 D2 0.95868 0.00018 0.00022 -0.00021 0.00000 0.95868 D3 -1.10321 0.00036 0.00007 0.00008 0.00015 -1.10306 D4 -1.08194 -0.00053 0.00012 -0.00028 -0.00016 -1.08210 D5 3.05596 0.00018 0.00023 -0.00022 0.00001 3.05597 D6 0.99407 0.00036 0.00009 0.00007 0.00016 0.99423 D7 1.02154 -0.00053 0.00009 -0.00031 -0.00022 1.02132 D8 -1.12375 0.00017 0.00020 -0.00025 -0.00005 -1.12380 D9 3.09755 0.00036 0.00006 0.00004 0.00010 3.09765 D10 0.81682 0.00332 -0.00000 0.00000 -0.00000 0.81682 D11 -1.23605 0.00127 0.00042 -0.00006 0.00035 -1.23569 D12 2.90213 0.00123 0.00029 -0.00047 -0.00018 2.90195 D13 2.99824 0.00189 -0.00015 -0.00013 -0.00028 2.99795 D14 0.94537 -0.00016 0.00026 -0.00019 0.00007 0.94544 D15 -1.19963 -0.00020 0.00013 -0.00060 -0.00047 -1.20010 D16 -1.26206 0.00190 0.00018 -0.00022 -0.00004 -1.26211 D17 2.96826 -0.00015 0.00059 -0.00028 0.00031 2.96857 D18 0.82325 -0.00019 0.00047 -0.00069 -0.00022 0.82303 D19 -1.03806 -0.00028 -0.00020 -0.00098 -0.00118 -1.03924 D20 1.04695 -0.00027 -0.00021 -0.00094 -0.00115 1.04580 D21 -3.13120 -0.00027 -0.00022 -0.00094 -0.00116 -3.13236 D22 3.03567 0.00014 0.00012 -0.00111 -0.00098 3.03469 D23 -1.16250 0.00014 0.00011 -0.00106 -0.00095 -1.16345 D24 0.94253 0.00014 0.00009 -0.00106 -0.00097 0.94157 D25 1.02016 0.00012 -0.00021 -0.00122 -0.00143 1.01873 D26 3.10517 0.00012 -0.00022 -0.00118 -0.00140 3.10377 D27 -1.07298 0.00012 -0.00024 -0.00118 -0.00141 -1.07439 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001787 0.001800 YES RMS Displacement 0.000476 0.001200 YES Predicted change in Energy=-8.333359D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5295 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0925 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5267 -DE/DX = -0.0001 ! ! R6 R(2,5) 1.5367 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0962 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9906 -DE/DX = 0.0001 ! ! R9 R(3,13) 1.0887 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0865 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0921 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0938 -DE/DX = 0.0 ! ! R13 R(5,11) 1.093 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.0604 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.5596 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.2719 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.2364 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.7053 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.8679 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.4383 -DE/DX = 0.0004 ! ! A8 A(1,2,5) 111.721 -DE/DX = -0.0013 ! ! A9 A(1,2,12) 107.4998 -DE/DX = 0.001 ! ! A10 A(3,2,5) 107.8476 -DE/DX = 0.0001 ! ! A11 A(3,2,12) 107.2075 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.851 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.2127 -DE/DX = 0.0 ! ! A14 A(2,3,13) 111.5286 -DE/DX = 0.0007 ! ! A15 A(2,3,14) 111.9211 -DE/DX = -0.0007 ! ! A16 A(4,3,13) 103.5246 -DE/DX = 0.0012 ! ! A17 A(4,3,14) 104.7151 -DE/DX = -0.0012 ! ! A18 A(13,3,14) 109.3748 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.4101 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.0047 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.7732 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.7787 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.7504 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9677 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 177.8442 -DE/DX = -0.0005 ! ! D2 D(6,1,2,5) 54.9283 -DE/DX = 0.0002 ! ! D3 D(6,1,2,12) -63.2092 -DE/DX = 0.0004 ! ! D4 D(7,1,2,3) -61.9907 -DE/DX = -0.0005 ! ! D5 D(7,1,2,5) 175.0934 -DE/DX = 0.0002 ! ! D6 D(7,1,2,12) 56.9558 -DE/DX = 0.0004 ! ! D7 D(8,1,2,3) 58.5299 -DE/DX = -0.0005 ! ! D8 D(8,1,2,5) -64.386 -DE/DX = 0.0002 ! ! D9 D(8,1,2,12) 177.4765 -DE/DX = 0.0004 ! ! D10 D(1,2,3,4) 46.8002 -DE/DX = 0.0033 ! ! D11 D(1,2,3,13) -70.8202 -DE/DX = 0.0013 ! ! D12 D(1,2,3,14) 166.28 -DE/DX = 0.0012 ! ! D13 D(5,2,3,4) 171.7862 -DE/DX = 0.0019 ! ! D14 D(5,2,3,13) 54.1658 -DE/DX = -0.0002 ! ! D15 D(5,2,3,14) -68.734 -DE/DX = -0.0002 ! ! D16 D(12,2,3,4) -72.3109 -DE/DX = 0.0019 ! ! D17 D(12,2,3,13) 170.0687 -DE/DX = -0.0002 ! ! D18 D(12,2,3,14) 47.1689 -DE/DX = -0.0002 ! ! D19 D(1,2,5,9) -59.4767 -DE/DX = -0.0003 ! ! D20 D(1,2,5,10) 59.9858 -DE/DX = -0.0003 ! ! D21 D(1,2,5,11) -179.4045 -DE/DX = -0.0003 ! ! D22 D(3,2,5,9) 173.9311 -DE/DX = 0.0001 ! ! D23 D(3,2,5,10) -66.6065 -DE/DX = 0.0001 ! ! D24 D(3,2,5,11) 54.0033 -DE/DX = 0.0001 ! ! D25 D(12,2,5,9) 58.4507 -DE/DX = 0.0001 ! ! D26 D(12,2,5,10) 177.9131 -DE/DX = 0.0001 ! ! D27 D(12,2,5,11) -61.4771 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00800606 RMS(Int)= 0.00622361 Iteration 2 RMS(Cart)= 0.00008046 RMS(Int)= 0.00622342 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00622342 Iteration 1 RMS(Cart)= 0.00502978 RMS(Int)= 0.00390781 Iteration 2 RMS(Cart)= 0.00315943 RMS(Int)= 0.00434031 Iteration 3 RMS(Cart)= 0.00198419 RMS(Int)= 0.00497245 Iteration 4 RMS(Cart)= 0.00124595 RMS(Int)= 0.00546437 Iteration 5 RMS(Cart)= 0.00078233 RMS(Int)= 0.00580082 Iteration 6 RMS(Cart)= 0.00049120 RMS(Int)= 0.00602101 Iteration 7 RMS(Cart)= 0.00030839 RMS(Int)= 0.00616238 Iteration 8 RMS(Cart)= 0.00019362 RMS(Int)= 0.00625227 Iteration 9 RMS(Cart)= 0.00012156 RMS(Int)= 0.00630914 Iteration 10 RMS(Cart)= 0.00007632 RMS(Int)= 0.00634501 Iteration 11 RMS(Cart)= 0.00004791 RMS(Int)= 0.00636759 Iteration 12 RMS(Cart)= 0.00003008 RMS(Int)= 0.00638180 Iteration 13 RMS(Cart)= 0.00001889 RMS(Int)= 0.00639072 Iteration 14 RMS(Cart)= 0.00001186 RMS(Int)= 0.00639633 Iteration 15 RMS(Cart)= 0.00000744 RMS(Int)= 0.00639985 Iteration 16 RMS(Cart)= 0.00000467 RMS(Int)= 0.00640206 Iteration 17 RMS(Cart)= 0.00000293 RMS(Int)= 0.00640345 Iteration 18 RMS(Cart)= 0.00000184 RMS(Int)= 0.00640432 Iteration 19 RMS(Cart)= 0.00000116 RMS(Int)= 0.00640487 Iteration 20 RMS(Cart)= 0.00000073 RMS(Int)= 0.00640521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029549 -0.142559 -0.081495 2 6 0 0.061260 0.045473 1.433728 3 6 0 1.457711 -0.143857 2.020600 4 35 0 2.904365 0.880577 1.114189 5 6 0 -0.887736 -0.928627 2.149438 6 1 0 -1.066040 -0.038030 -0.410559 7 1 0 0.572688 0.593165 -0.612812 8 1 0 0.315705 -1.137663 -0.379528 9 1 0 -1.919343 -0.754705 1.836076 10 1 0 -0.636823 -1.966387 1.911551 11 1 0 -0.845225 -0.811931 3.235386 12 1 0 -0.257644 1.065375 1.677912 13 1 0 1.784961 -1.181398 1.980652 14 1 0 1.503779 0.209471 3.046975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529543 0.000000 3 C 2.575023 1.526545 0.000000 4 Br 3.329312 2.980395 1.990943 0.000000 5 C 2.516237 1.536784 2.476608 4.327239 0.000000 6 H 1.092485 2.163140 3.505860 4.351186 2.716347 7 H 1.089163 2.179415 2.874252 2.915795 3.475444 8 H 1.094649 2.180012 2.837682 3.606334 2.808493 9 H 2.761000 2.173696 3.436812 5.144262 1.092088 10 H 2.769000 2.182479 2.778593 4.613134 1.093842 11 H 3.480673 2.191536 2.688037 4.628552 1.093028 12 H 2.146309 1.096141 2.126528 3.217178 2.143688 13 H 2.936678 2.185288 1.088659 2.501113 2.689924 14 H 3.501763 2.170328 1.086467 2.479453 2.796460 6 7 8 9 10 6 H 0.000000 7 H 1.767694 0.000000 8 H 1.766176 1.765283 0.000000 9 H 2.507811 3.744865 3.170330 0.000000 10 H 3.048768 3.792971 2.615939 1.765991 0.000000 11 H 3.733711 4.335135 3.810704 1.764957 1.768824 12 H 2.496541 2.481904 3.068414 2.469605 3.064301 13 H 3.892735 3.368194 2.780481 3.731599 2.546767 14 H 4.315063 3.795812 3.868748 3.756817 3.256643 11 12 13 14 11 H 0.000000 12 H 2.509034 0.000000 13 H 2.937472 3.051536 0.000000 14 H 2.568381 2.389459 1.775000 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5638357 1.3830246 1.2205274 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 326.5805010158 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.43D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.031422 0.022405 0.009686 Rot= 0.999976 -0.002293 0.004421 -0.004721 Ang= -0.79 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04889657 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001211441 -0.000624073 -0.000007219 2 6 -0.000498053 0.001620018 -0.000253867 3 6 -0.000626818 -0.001175154 0.000031401 4 35 -0.000741353 0.000655562 0.000026294 5 6 0.000091393 0.000205336 0.002261166 6 1 0.000163278 0.000111495 -0.000021045 7 1 0.000238200 0.000139862 -0.000468244 8 1 0.000012593 0.000076634 0.000354773 9 1 0.000082707 0.000049054 -0.000013157 10 1 0.000027860 0.000086573 -0.000006066 11 1 -0.000210679 -0.000208165 0.000186751 12 1 0.000193772 -0.000067230 -0.001331019 13 1 0.000421011 0.000403662 -0.001348948 14 1 -0.000365352 -0.001273574 0.000589180 ------------------------------------------------------------------- Cartesian Forces: Max 0.002261166 RMS 0.000679563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002056198 RMS 0.000682245 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 15 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00277 0.00341 0.01740 0.04137 0.04743 Eigenvalues --- 0.05149 0.05316 0.05407 0.05504 0.05605 Eigenvalues --- 0.05666 0.11744 0.12734 0.13169 0.13858 Eigenvalues --- 0.14686 0.15702 0.15803 0.16358 0.17486 Eigenvalues --- 0.17953 0.19246 0.24460 0.27835 0.29516 Eigenvalues --- 0.31793 0.34207 0.34261 0.34380 0.34663 Eigenvalues --- 0.34789 0.34960 0.35079 0.35527 0.35592 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.10392501D-04 EMin= 2.76780551D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02116226 RMS(Int)= 0.00031383 Iteration 2 RMS(Cart)= 0.00032945 RMS(Int)= 0.00005609 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00005609 Iteration 1 RMS(Cart)= 0.00000479 RMS(Int)= 0.00000369 Iteration 2 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000410 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000470 Iteration 4 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000517 Iteration 5 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89042 0.00008 0.00000 0.00001 0.00001 2.89043 R2 2.06450 -0.00014 0.00000 -0.00004 -0.00004 2.06446 R3 2.05822 0.00045 0.00000 0.00041 0.00041 2.05863 R4 2.06859 -0.00016 0.00000 -0.00033 -0.00033 2.06826 R5 2.88475 -0.00130 0.00000 -0.00358 -0.00358 2.88117 R6 2.90410 0.00105 0.00000 0.00064 0.00064 2.90474 R7 2.07141 -0.00042 0.00000 -0.00046 -0.00046 2.07095 R8 3.76234 -0.00021 0.00000 0.00226 0.00226 3.76460 R9 2.05727 -0.00021 0.00000 -0.00020 -0.00020 2.05707 R10 2.05312 0.00013 0.00000 -0.00003 -0.00003 2.05309 R11 2.06375 -0.00007 0.00000 0.00008 0.00008 2.06383 R12 2.06706 -0.00007 0.00000 0.00005 0.00005 2.06711 R13 2.06552 0.00016 0.00000 0.00013 0.00013 2.06566 A1 1.92085 0.00009 0.00000 0.00133 0.00134 1.92219 A2 1.94699 0.00049 0.00000 -0.00007 -0.00007 1.94693 A3 1.94201 -0.00057 0.00000 -0.00201 -0.00201 1.93999 A4 1.88918 -0.00020 0.00000 -0.00018 -0.00018 1.88900 A5 1.87990 0.00019 0.00000 0.00043 0.00043 1.88033 A6 1.88268 0.00000 0.00000 0.00053 0.00053 1.88321 A7 2.00414 -0.00174 0.00000 -0.01053 -0.01063 1.99351 A8 1.92493 0.00206 0.00000 0.02159 0.02165 1.94657 A9 1.89420 -0.00011 0.00000 -0.01402 -0.01408 1.88011 A10 1.88309 -0.00067 0.00000 -0.00045 -0.00041 1.88268 A11 1.87119 0.00102 0.00000 0.00313 0.00301 1.87420 A12 1.88217 -0.00053 0.00000 0.00036 0.00043 1.88260 A13 2.01070 -0.00194 0.00000 -0.00670 -0.00686 2.00384 A14 1.95959 0.00017 0.00000 -0.00944 -0.00956 1.95003 A15 1.94082 0.00042 0.00000 0.01328 0.01328 1.95410 A16 1.82891 0.00071 0.00000 -0.01726 -0.01751 1.81140 A17 1.80487 0.00076 0.00000 0.01884 0.01879 1.82366 A18 1.90907 -0.00003 0.00000 0.00214 0.00218 1.91125 A19 1.92703 -0.00017 0.00000 -0.00076 -0.00076 1.92627 A20 1.93737 -0.00014 0.00000 0.00066 0.00066 1.93804 A21 1.95089 0.00050 0.00000 0.00037 0.00037 1.95126 A22 1.88113 0.00008 0.00000 -0.00032 -0.00032 1.88081 A23 1.88054 -0.00013 0.00000 0.00006 0.00006 1.88060 A24 1.88435 -0.00014 0.00000 -0.00004 -0.00004 1.88431 D1 3.09373 -0.00023 0.00000 0.01192 0.01186 3.10559 D2 0.96199 0.00033 0.00000 0.00336 0.00334 0.96533 D3 -1.09630 -0.00015 0.00000 -0.00114 -0.00106 -1.09736 D4 -1.09216 -0.00010 0.00000 0.01255 0.01249 -1.07967 D5 3.05928 0.00045 0.00000 0.00399 0.00397 3.06325 D6 1.00100 -0.00002 0.00000 -0.00051 -0.00043 1.00056 D7 1.01126 -0.00016 0.00000 0.01180 0.01174 1.02300 D8 -1.12048 0.00039 0.00000 0.00324 0.00322 -1.11726 D9 3.10442 -0.00008 0.00000 -0.00126 -0.00118 3.10324 D10 0.87964 0.00025 0.00000 0.00000 0.00001 0.87965 D11 -1.21208 0.00062 0.00000 0.03530 0.03521 -1.17686 D12 2.92564 0.00023 0.00000 0.02957 0.02958 2.95522 D13 3.03387 0.00120 0.00000 0.02046 0.02046 3.05433 D14 0.94215 0.00157 0.00000 0.05576 0.05567 0.99782 D15 -1.20332 0.00118 0.00000 0.05003 0.05003 -1.15328 D16 -1.22622 0.00077 0.00000 0.02225 0.02230 -1.20392 D17 2.96525 0.00113 0.00000 0.05755 0.05750 3.02275 D18 0.81978 0.00074 0.00000 0.05181 0.05187 0.87165 D19 -1.04436 -0.00062 0.00000 0.00361 0.00361 -1.04075 D20 1.04068 -0.00072 0.00000 0.00314 0.00315 1.04383 D21 -3.13748 -0.00066 0.00000 0.00380 0.00380 -3.13368 D22 3.03721 0.00067 0.00000 0.00271 0.00267 3.03989 D23 -1.16093 0.00057 0.00000 0.00225 0.00221 -1.15872 D24 0.94409 0.00062 0.00000 0.00291 0.00287 0.94696 D25 1.02131 0.00009 0.00000 -0.00089 -0.00086 1.02045 D26 3.10635 -0.00001 0.00000 -0.00136 -0.00132 3.10503 D27 -1.07181 0.00005 0.00000 -0.00070 -0.00067 -1.07248 Item Value Threshold Converged? Maximum Force 0.002155 0.000450 NO RMS Force 0.000686 0.000300 NO Maximum Displacement 0.086730 0.001800 NO RMS Displacement 0.021214 0.001200 NO Predicted change in Energy=-2.085368D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018543 -0.142315 -0.083528 2 6 0 0.055153 0.038941 1.433455 3 6 0 1.451130 -0.144936 2.018261 4 35 0 2.882560 0.901041 1.109659 5 6 0 -0.892938 -0.925833 2.163580 6 1 0 -1.050246 -0.032693 -0.425653 7 1 0 0.593290 0.593142 -0.604597 8 1 0 0.326903 -1.137744 -0.379604 9 1 0 -1.924741 -0.755876 1.848544 10 1 0 -0.642810 -1.966894 1.939579 11 1 0 -0.849640 -0.794527 3.247899 12 1 0 -0.263908 1.061909 1.663090 13 1 0 1.790457 -1.175875 1.934757 14 1 0 1.501441 0.170566 3.056674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529549 0.000000 3 C 2.564656 1.524651 0.000000 4 Br 3.305856 2.973599 1.992139 0.000000 5 C 2.535343 1.537124 2.474990 4.324651 0.000000 6 H 1.092464 2.164098 3.498885 4.323888 2.743460 7 H 1.089380 2.179538 2.856577 2.876497 3.489837 8 H 1.094474 2.178444 2.828306 3.592483 2.828552 9 H 2.782616 2.173480 3.434903 5.138236 1.092131 10 H 2.794953 2.183275 2.776744 4.619746 1.093869 11 H 3.494927 2.192152 2.688405 4.623455 1.093098 12 H 2.135658 1.095900 2.126965 3.198816 2.144129 13 H 2.900724 2.176778 1.088554 2.487379 2.704716 14 H 3.502730 2.178053 1.086451 2.496387 2.780784 6 7 8 9 10 6 H 0.000000 7 H 1.767739 0.000000 8 H 1.766295 1.765659 0.000000 9 H 2.541595 3.765399 3.190669 0.000000 10 H 3.082443 3.815043 2.646968 1.765842 0.000000 11 H 3.757076 4.341590 3.828946 1.765087 1.768877 12 H 2.485825 2.469197 3.059434 2.469232 3.064908 13 H 3.866263 3.318275 2.738560 3.739857 2.558617 14 H 4.321924 3.795816 3.859952 3.749213 3.227143 11 12 13 14 11 H 0.000000 12 H 2.510191 0.000000 13 H 2.973193 3.049901 0.000000 14 H 2.548638 2.419303 1.776269 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5411962 1.3907818 1.2260291 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.0161279456 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.50D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.019670 -0.004381 0.000220 Rot= 0.999994 0.000639 -0.000424 -0.003452 Ang= 0.41 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04911148 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000362075 -0.002605250 0.000405224 2 6 0.000122658 0.004670561 0.000346276 3 6 0.000695208 -0.003307933 -0.002178342 4 35 -0.000498257 0.001499342 0.001417199 5 6 -0.000086515 -0.000006684 0.000138902 6 1 0.000044976 -0.000007297 -0.000013873 7 1 -0.000009418 -0.000024928 -0.000010858 8 1 0.000006510 -0.000105782 -0.000072432 9 1 0.000018304 -0.000057371 -0.000006324 10 1 0.000005135 0.000013321 0.000003333 11 1 -0.000008089 0.000024654 -0.000081470 12 1 0.000105046 0.000064680 0.000018391 13 1 0.000034175 -0.000033273 -0.000015835 14 1 -0.000067656 -0.000124040 0.000049809 ------------------------------------------------------------------- Cartesian Forces: Max 0.004670561 RMS 0.001088965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002673837 RMS 0.000551855 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 15 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.15D-04 DEPred=-2.09D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 1.0163D+00 3.9070D-01 Trust test= 1.03D+00 RLast= 1.30D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00276 0.00341 0.01707 0.04113 0.04784 Eigenvalues --- 0.05130 0.05265 0.05399 0.05501 0.05602 Eigenvalues --- 0.05666 0.11759 0.12731 0.13132 0.13821 Eigenvalues --- 0.14676 0.15654 0.15781 0.16353 0.17617 Eigenvalues --- 0.17890 0.19305 0.24365 0.27810 0.29415 Eigenvalues --- 0.31869 0.34207 0.34269 0.34376 0.34675 Eigenvalues --- 0.34799 0.34970 0.35091 0.35526 0.35610 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.90702837D-06 EMin= 2.75976566D-03 Quartic linear search produced a step of 0.04706. Iteration 1 RMS(Cart)= 0.00296545 RMS(Int)= 0.00000740 Iteration 2 RMS(Cart)= 0.00000717 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000280 Iteration 1 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89043 0.00003 0.00000 0.00017 0.00017 2.89060 R2 2.06446 -0.00004 -0.00000 -0.00006 -0.00006 2.06440 R3 2.05863 -0.00002 0.00002 -0.00015 -0.00013 2.05850 R4 2.06826 0.00012 -0.00002 0.00035 0.00033 2.06859 R5 2.88117 0.00011 -0.00017 0.00094 0.00077 2.88195 R6 2.90474 0.00009 0.00003 -0.00018 -0.00015 2.90460 R7 2.07095 0.00003 -0.00002 0.00012 0.00010 2.07105 R8 3.76460 -0.00022 0.00011 -0.00187 -0.00176 3.76283 R9 2.05707 0.00004 -0.00001 0.00018 0.00017 2.05724 R10 2.05309 0.00001 -0.00000 0.00004 0.00004 2.05314 R11 2.06383 -0.00002 0.00000 -0.00008 -0.00007 2.06376 R12 2.06711 -0.00001 0.00000 -0.00001 -0.00001 2.06711 R13 2.06566 -0.00008 0.00001 -0.00025 -0.00025 2.06541 A1 1.92219 0.00002 0.00006 0.00022 0.00029 1.92248 A2 1.94693 0.00002 -0.00000 0.00006 0.00006 1.94698 A3 1.93999 0.00005 -0.00009 0.00034 0.00024 1.94024 A4 1.88900 -0.00002 -0.00001 -0.00022 -0.00023 1.88877 A5 1.88033 -0.00004 0.00002 -0.00038 -0.00036 1.87998 A6 1.88321 -0.00003 0.00003 -0.00006 -0.00004 1.88318 A7 1.99351 0.00009 -0.00050 -0.00119 -0.00169 1.99182 A8 1.94657 -0.00099 0.00102 0.00016 0.00118 1.94776 A9 1.88011 0.00085 -0.00066 0.00057 -0.00010 1.88002 A10 1.88268 0.00014 -0.00002 0.00076 0.00075 1.88343 A11 1.87420 -0.00001 0.00014 -0.00092 -0.00078 1.87342 A12 1.88260 -0.00005 0.00002 0.00066 0.00068 1.88328 A13 2.00384 0.00001 -0.00032 0.00072 0.00038 2.00422 A14 1.95003 0.00056 -0.00045 -0.00035 -0.00080 1.94923 A15 1.95410 -0.00059 0.00062 -0.00058 0.00005 1.95414 A16 1.81140 0.00096 -0.00082 0.00029 -0.00055 1.81085 A17 1.82366 -0.00090 0.00088 0.00082 0.00170 1.82536 A18 1.91125 -0.00002 0.00010 -0.00083 -0.00073 1.91052 A19 1.92627 0.00005 -0.00004 0.00028 0.00025 1.92652 A20 1.93804 -0.00001 0.00003 -0.00003 0.00000 1.93804 A21 1.95126 -0.00003 0.00002 -0.00039 -0.00037 1.95089 A22 1.88081 -0.00003 -0.00001 -0.00020 -0.00021 1.88060 A23 1.88060 -0.00000 0.00000 0.00020 0.00020 1.88080 A24 1.88431 0.00002 -0.00000 0.00014 0.00013 1.88444 D1 3.10559 -0.00038 0.00056 0.00261 0.00317 3.10876 D2 0.96533 0.00015 0.00016 0.00237 0.00252 0.96786 D3 -1.09736 0.00025 -0.00005 0.00112 0.00107 -1.09628 D4 -1.07967 -0.00038 0.00059 0.00252 0.00311 -1.07657 D5 3.06325 0.00014 0.00019 0.00228 0.00247 3.06572 D6 1.00056 0.00024 -0.00002 0.00103 0.00102 1.00158 D7 1.02300 -0.00037 0.00055 0.00272 0.00327 1.02627 D8 -1.11726 0.00015 0.00015 0.00247 0.00262 -1.11463 D9 3.10324 0.00025 -0.00006 0.00123 0.00117 3.10441 D10 0.87965 0.00267 0.00000 0.00000 0.00000 0.87965 D11 -1.17686 0.00101 0.00166 -0.00062 0.00103 -1.17583 D12 2.95522 0.00106 0.00139 0.00115 0.00255 2.95776 D13 3.05433 0.00155 0.00096 -0.00004 0.00092 3.05525 D14 0.99782 -0.00011 0.00262 -0.00066 0.00196 0.99977 D15 -1.15328 -0.00006 0.00235 0.00111 0.00347 -1.14982 D16 -1.20392 0.00157 0.00105 0.00064 0.00169 -1.20223 D17 3.02275 -0.00010 0.00271 0.00002 0.00273 3.02548 D18 0.87165 -0.00005 0.00244 0.00180 0.00424 0.87589 D19 -1.04075 -0.00028 0.00017 0.00542 0.00559 -1.03516 D20 1.04383 -0.00029 0.00015 0.00534 0.00549 1.04932 D21 -3.13368 -0.00029 0.00018 0.00523 0.00541 -3.12827 D22 3.03989 0.00019 0.00013 0.00628 0.00640 3.04628 D23 -1.15872 0.00018 0.00010 0.00620 0.00630 -1.15242 D24 0.94696 0.00018 0.00013 0.00608 0.00622 0.95317 D25 1.02045 0.00016 -0.00004 0.00662 0.00658 1.02703 D26 3.10503 0.00015 -0.00006 0.00654 0.00648 3.11151 D27 -1.07248 0.00014 -0.00003 0.00643 0.00640 -1.06608 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.010549 0.001800 NO RMS Displacement 0.002966 0.001200 NO Predicted change in Energy=-1.872749D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018298 -0.141746 -0.083261 2 6 0 0.054387 0.038687 1.433959 3 6 0 1.451480 -0.144920 2.017250 4 35 0 2.881145 0.901955 1.108950 5 6 0 -0.893422 -0.925934 2.164491 6 1 0 -1.049298 -0.029631 -0.426599 7 1 0 0.595633 0.592481 -0.603453 8 1 0 0.325025 -1.137983 -0.379742 9 1 0 -1.924676 -0.760239 1.845546 10 1 0 -0.639721 -1.967122 1.945161 11 1 0 -0.853723 -0.790295 3.248283 12 1 0 -0.263604 1.062012 1.663743 13 1 0 1.791032 -1.175665 1.931128 14 1 0 1.502149 0.167305 3.056660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529640 0.000000 3 C 2.563670 1.525061 0.000000 4 Br 3.304157 2.973454 1.991205 0.000000 5 C 2.536372 1.537046 2.475930 4.324662 0.000000 6 H 1.092434 2.164362 3.498511 4.321359 2.746162 7 H 1.089312 2.179606 2.853825 2.872570 3.490613 8 H 1.094651 2.178833 2.828541 3.593229 2.828905 9 H 2.781565 2.173563 3.436063 5.138227 1.092093 10 H 2.798689 2.183204 2.774660 4.618154 1.093866 11 H 3.495388 2.191722 2.691824 4.624900 1.092968 12 H 2.135704 1.095953 2.126774 3.197321 2.144609 13 H 2.898350 2.176641 1.088645 2.486128 2.706126 14 H 3.502339 2.178466 1.086474 2.496981 2.780269 6 7 8 9 10 6 H 0.000000 7 H 1.767513 0.000000 8 H 1.766184 1.765724 0.000000 9 H 2.542187 3.765555 3.186809 0.000000 10 H 3.089801 3.817473 2.650166 1.765672 0.000000 11 H 3.757874 4.341494 3.830523 1.765082 1.768855 12 H 2.485664 2.469600 3.059787 2.472409 3.065340 13 H 3.865197 3.313521 2.736917 3.739838 2.556396 14 H 4.322240 3.794597 3.859826 3.751035 3.221617 11 12 13 14 11 H 0.000000 12 H 2.507997 0.000000 13 H 2.979621 3.049627 0.000000 14 H 2.550265 2.420455 1.775907 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5421913 1.3912356 1.2264304 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.0665464519 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.51D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.001840 0.000044 0.000138 Rot= 1.000000 -0.000016 -0.000127 -0.000161 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) = -2732.04911360 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000523199 -0.002773701 0.000396001 2 6 0.000476780 0.004843316 0.000232819 3 6 0.000425388 -0.003694403 -0.002070382 4 35 -0.000379258 0.001658925 0.001411649 5 6 0.000005025 0.000005816 0.000015384 6 1 0.000005751 -0.000007103 -0.000003001 7 1 0.000006990 0.000000279 -0.000005485 8 1 -0.000001487 -0.000015760 -0.000015539 9 1 -0.000000613 -0.000014048 -0.000002481 10 1 0.000000041 0.000003756 -0.000003295 11 1 -0.000003384 0.000008052 -0.000008083 12 1 0.000008474 0.000012920 0.000012505 13 1 -0.000002558 -0.000011485 0.000016692 14 1 -0.000017947 -0.000016564 0.000023217 ------------------------------------------------------------------- Cartesian Forces: Max 0.004843316 RMS 0.001143003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002808085 RMS 0.000575972 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 15 out of 101 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= -2.12D-06 DEPred=-1.87D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 1.0163D+00 6.4127D-02 Trust test= 1.13D+00 RLast= 2.14D-02 DXMaxT set to 6.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00256 0.00336 0.01739 0.04147 0.04701 Eigenvalues --- 0.04976 0.05260 0.05400 0.05480 0.05593 Eigenvalues --- 0.05641 0.11716 0.12629 0.13239 0.13766 Eigenvalues --- 0.14685 0.15644 0.15783 0.16343 0.17405 Eigenvalues --- 0.17898 0.19344 0.24523 0.27820 0.29713 Eigenvalues --- 0.31876 0.34208 0.34240 0.34368 0.34668 Eigenvalues --- 0.34720 0.34958 0.35086 0.35526 0.35628 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.63562034D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21903 -0.21903 Iteration 1 RMS(Cart)= 0.00064710 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89060 -0.00002 0.00004 -0.00013 -0.00009 2.89051 R2 2.06440 -0.00000 -0.00001 0.00001 -0.00001 2.06439 R3 2.05850 0.00001 -0.00003 0.00004 0.00002 2.05852 R4 2.06859 0.00002 0.00007 -0.00001 0.00006 2.06865 R5 2.88195 0.00004 0.00017 0.00006 0.00022 2.88217 R6 2.90460 -0.00000 -0.00003 -0.00003 -0.00007 2.90453 R7 2.07105 0.00001 0.00002 0.00002 0.00004 2.07109 R8 3.76283 -0.00004 -0.00039 -0.00011 -0.00050 3.76233 R9 2.05724 0.00001 0.00004 0.00000 0.00004 2.05728 R10 2.05314 0.00002 0.00001 0.00005 0.00006 2.05320 R11 2.06376 -0.00000 -0.00002 0.00001 -0.00000 2.06375 R12 2.06711 -0.00000 -0.00000 -0.00000 -0.00000 2.06710 R13 2.06541 -0.00001 -0.00005 0.00002 -0.00003 2.06538 A1 1.92248 0.00000 0.00006 -0.00000 0.00006 1.92254 A2 1.94698 0.00000 0.00001 0.00001 0.00002 1.94701 A3 1.94024 0.00001 0.00005 0.00003 0.00008 1.94032 A4 1.88877 -0.00000 -0.00005 0.00004 -0.00001 1.88876 A5 1.87998 -0.00001 -0.00008 -0.00004 -0.00012 1.87986 A6 1.88318 -0.00001 -0.00001 -0.00004 -0.00005 1.88313 A7 1.99182 0.00032 -0.00037 0.00031 -0.00006 1.99176 A8 1.94776 -0.00111 0.00026 -0.00012 0.00014 1.94790 A9 1.88002 0.00082 -0.00002 0.00008 0.00006 1.88008 A10 1.88343 0.00003 0.00016 -0.00021 -0.00004 1.88338 A11 1.87342 -0.00002 -0.00017 0.00001 -0.00016 1.87327 A12 1.88328 -0.00001 0.00015 -0.00009 0.00005 1.88333 A13 2.00422 0.00004 0.00008 0.00015 0.00024 2.00446 A14 1.94923 0.00057 -0.00018 0.00006 -0.00012 1.94911 A15 1.95414 -0.00060 0.00001 -0.00025 -0.00024 1.95390 A16 1.81085 0.00101 -0.00012 0.00026 0.00014 1.81099 A17 1.82536 -0.00100 0.00037 -0.00008 0.00029 1.82565 A18 1.91052 -0.00000 -0.00016 -0.00012 -0.00028 1.91025 A19 1.92652 0.00001 0.00005 0.00005 0.00011 1.92663 A20 1.93804 -0.00001 0.00000 -0.00005 -0.00005 1.93799 A21 1.95089 -0.00001 -0.00008 0.00001 -0.00007 1.95082 A22 1.88060 -0.00001 -0.00005 -0.00004 -0.00009 1.88051 A23 1.88080 -0.00000 0.00004 -0.00001 0.00004 1.88084 A24 1.88444 0.00001 0.00003 0.00003 0.00006 1.88450 D1 3.10876 -0.00045 0.00069 -0.00008 0.00061 3.10937 D2 0.96786 0.00015 0.00055 0.00005 0.00061 0.96846 D3 -1.09628 0.00029 0.00024 0.00018 0.00042 -1.09586 D4 -1.07657 -0.00044 0.00068 -0.00002 0.00066 -1.07591 D5 3.06572 0.00015 0.00054 0.00011 0.00065 3.06637 D6 1.00158 0.00030 0.00022 0.00024 0.00046 1.00204 D7 1.02627 -0.00044 0.00072 -0.00004 0.00067 1.02694 D8 -1.11463 0.00015 0.00057 0.00009 0.00066 -1.11397 D9 3.10441 0.00030 0.00026 0.00022 0.00048 3.10489 D10 0.87965 0.00281 0.00000 0.00000 -0.00000 0.87965 D11 -1.17583 0.00105 0.00023 -0.00048 -0.00025 -1.17608 D12 2.95776 0.00107 0.00056 -0.00018 0.00037 2.95814 D13 3.05525 0.00161 0.00020 -0.00009 0.00011 3.05536 D14 0.99977 -0.00015 0.00043 -0.00057 -0.00014 0.99963 D15 -1.14982 -0.00013 0.00076 -0.00028 0.00048 -1.14933 D16 -1.20223 0.00160 0.00037 -0.00030 0.00007 -1.20215 D17 3.02548 -0.00016 0.00060 -0.00078 -0.00018 3.02530 D18 0.87589 -0.00014 0.00093 -0.00048 0.00044 0.87633 D19 -1.03516 -0.00022 0.00122 0.00023 0.00146 -1.03370 D20 1.04932 -0.00023 0.00120 0.00019 0.00139 1.05071 D21 -3.12827 -0.00023 0.00118 0.00020 0.00139 -3.12688 D22 3.04628 0.00012 0.00140 0.00007 0.00147 3.04775 D23 -1.15242 0.00011 0.00138 0.00002 0.00140 -1.15102 D24 0.95317 0.00011 0.00136 0.00004 0.00140 0.95457 D25 1.02703 0.00013 0.00144 0.00021 0.00165 1.02868 D26 3.11151 0.00012 0.00142 0.00016 0.00158 3.11309 D27 -1.06608 0.00012 0.00140 0.00017 0.00158 -1.06450 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002198 0.001800 NO RMS Displacement 0.000647 0.001200 YES Predicted change in Energy=-6.915030D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018458 -0.141559 -0.083275 2 6 0 0.054315 0.038693 1.433915 3 6 0 1.451601 -0.144925 2.017052 4 35 0 2.881221 0.901833 1.109125 5 6 0 -0.893305 -0.925962 2.164573 6 1 0 -1.049372 -0.028863 -0.426669 7 1 0 0.595909 0.592347 -0.603423 8 1 0 0.324265 -1.137987 -0.379934 9 1 0 -1.924477 -0.761402 1.844779 10 1 0 -0.638671 -1.967136 1.946275 11 1 0 -0.854418 -0.789328 3.248254 12 1 0 -0.263532 1.062044 1.663891 13 1 0 1.790992 -1.175745 1.930924 14 1 0 1.502040 0.166895 3.056627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529592 0.000000 3 C 2.563680 1.525179 0.000000 4 Br 3.304334 2.973533 1.990942 0.000000 5 C 2.536428 1.537012 2.475958 4.324564 0.000000 6 H 1.092430 2.164361 3.498586 4.321391 2.746576 7 H 1.089321 2.179588 2.853536 2.872500 3.490677 8 H 1.094684 2.178875 2.828886 3.593910 2.828772 9 H 2.781098 2.173610 3.436222 5.138315 1.092091 10 H 2.799369 2.183139 2.773932 4.617515 1.093863 11 H 3.495356 2.191629 2.692366 4.625030 1.092952 12 H 2.135722 1.095975 2.126776 3.197328 2.144636 13 H 2.898387 2.176678 1.088667 2.486017 2.706000 14 H 3.502291 2.178426 1.086505 2.497006 2.779888 6 7 8 9 10 6 H 0.000000 7 H 1.767510 0.000000 8 H 1.766131 1.765728 0.000000 9 H 2.542027 3.765459 3.185594 0.000000 10 H 3.091349 3.817866 2.650657 1.765614 0.000000 11 H 3.757841 4.341415 3.830744 1.765091 1.768878 12 H 2.485570 2.469811 3.059879 2.473139 3.065355 13 H 3.865391 3.313199 2.737294 3.739494 2.555347 14 H 4.322195 3.794477 3.860029 3.751177 3.220189 11 12 13 14 11 H 0.000000 12 H 2.507375 0.000000 13 H 2.980415 3.049603 0.000000 14 H 2.550290 2.420382 1.775777 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5419462 1.3912481 1.2264313 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.0706917042 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.51D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000069 0.000163 0.000084 Rot= 1.000000 -0.000029 0.000004 0.000021 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) = -2732.04911367 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000522739 -0.002797771 0.000362839 2 6 0.000537443 0.004872846 0.000252589 3 6 0.000343600 -0.003756908 -0.002011817 4 35 -0.000356580 0.001686593 0.001391296 5 6 0.000004873 -0.000000574 0.000002305 6 1 0.000001588 -0.000001250 0.000000140 7 1 0.000002941 0.000000629 -0.000001399 8 1 -0.000000178 -0.000000376 -0.000001846 9 1 -0.000000882 -0.000000947 -0.000000495 10 1 -0.000001759 -0.000001213 -0.000000678 11 1 -0.000002579 0.000000302 0.000000358 12 1 -0.000000400 0.000000277 -0.000000012 13 1 -0.000001880 -0.000000588 0.000002559 14 1 -0.000003449 -0.000001020 0.000004160 ------------------------------------------------------------------- Cartesian Forces: Max 0.004872846 RMS 0.001149711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002811502 RMS 0.000576538 Search for a local minimum. Step number 4 out of a maximum of 74 on scan point 15 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.51D-08 DEPred=-6.92D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 4.93D-03 DXMaxT set to 6.04D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00251 0.00339 0.01709 0.04129 0.04623 Eigenvalues --- 0.04878 0.05265 0.05400 0.05473 0.05577 Eigenvalues --- 0.05627 0.11659 0.12648 0.13209 0.13682 Eigenvalues --- 0.14684 0.15700 0.15785 0.16327 0.17485 Eigenvalues --- 0.17889 0.19409 0.24486 0.27776 0.29498 Eigenvalues --- 0.31593 0.34207 0.34277 0.34357 0.34668 Eigenvalues --- 0.34701 0.34948 0.35073 0.35526 0.35661 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.30595841D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14166 -0.15892 0.01726 Iteration 1 RMS(Cart)= 0.00006547 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89051 -0.00000 -0.00002 -0.00000 -0.00002 2.89049 R2 2.06439 -0.00000 0.00000 -0.00000 -0.00000 2.06439 R3 2.05852 0.00000 0.00000 0.00000 0.00001 2.05853 R4 2.06865 0.00000 0.00000 0.00000 0.00000 2.06866 R5 2.88217 -0.00000 0.00002 -0.00002 -0.00000 2.88217 R6 2.90453 0.00000 -0.00001 0.00002 0.00001 2.90454 R7 2.07109 0.00000 0.00000 -0.00000 0.00000 2.07109 R8 3.76233 -0.00000 -0.00004 -0.00001 -0.00005 3.76228 R9 2.05728 -0.00000 0.00000 -0.00000 0.00000 2.05728 R10 2.05320 0.00000 0.00001 0.00000 0.00001 2.05321 R11 2.06375 0.00000 0.00000 0.00000 0.00000 2.06376 R12 2.06710 0.00000 -0.00000 0.00000 0.00000 2.06711 R13 2.06538 0.00000 -0.00000 0.00000 0.00000 2.06538 A1 1.92254 -0.00000 0.00000 -0.00000 0.00000 1.92254 A2 1.94701 0.00000 0.00000 -0.00000 0.00000 1.94701 A3 1.94032 0.00000 0.00001 0.00001 0.00002 1.94034 A4 1.88876 0.00000 0.00000 0.00000 0.00001 1.88877 A5 1.87986 -0.00000 -0.00001 -0.00000 -0.00001 1.87984 A6 1.88313 -0.00000 -0.00001 -0.00001 -0.00001 1.88312 A7 1.99176 0.00032 0.00002 0.00001 0.00003 1.99179 A8 1.94790 -0.00112 0.00000 -0.00001 -0.00001 1.94789 A9 1.88008 0.00082 0.00001 -0.00000 0.00001 1.88008 A10 1.88338 0.00003 -0.00002 -0.00002 -0.00004 1.88335 A11 1.87327 -0.00001 -0.00001 0.00001 0.00000 1.87327 A12 1.88333 -0.00001 -0.00000 0.00001 0.00000 1.88334 A13 2.00446 0.00001 0.00003 0.00003 0.00006 2.00451 A14 1.94911 0.00057 -0.00000 -0.00001 -0.00002 1.94909 A15 1.95390 -0.00058 -0.00003 -0.00001 -0.00005 1.95386 A16 1.81099 0.00102 0.00003 -0.00001 0.00002 1.81101 A17 1.82565 -0.00100 0.00001 0.00001 0.00003 1.82568 A18 1.91025 0.00000 -0.00003 -0.00001 -0.00003 1.91021 A19 1.92663 0.00000 0.00001 -0.00001 0.00001 1.92663 A20 1.93799 0.00000 -0.00001 0.00001 0.00000 1.93799 A21 1.95082 0.00000 -0.00000 0.00002 0.00001 1.95084 A22 1.88051 -0.00000 -0.00001 -0.00001 -0.00002 1.88049 A23 1.88084 -0.00000 0.00000 -0.00001 -0.00001 1.88083 A24 1.88450 -0.00000 0.00001 0.00000 0.00001 1.88451 D1 3.10937 -0.00045 0.00003 0.00002 0.00006 3.10943 D2 0.96846 0.00015 0.00004 0.00004 0.00009 0.96855 D3 -1.09586 0.00030 0.00004 0.00004 0.00008 -1.09578 D4 -1.07591 -0.00045 0.00004 0.00003 0.00007 -1.07584 D5 3.06637 0.00015 0.00005 0.00005 0.00010 3.06647 D6 1.00204 0.00030 0.00005 0.00005 0.00009 1.00214 D7 1.02694 -0.00045 0.00004 0.00002 0.00006 1.02700 D8 -1.11397 0.00015 0.00005 0.00004 0.00009 -1.11388 D9 3.10489 0.00030 0.00005 0.00004 0.00009 3.10498 D10 0.87965 0.00281 -0.00000 0.00000 -0.00000 0.87965 D11 -1.17608 0.00106 -0.00005 0.00000 -0.00005 -1.17613 D12 2.95814 0.00106 0.00001 0.00003 0.00004 2.95818 D13 3.05536 0.00161 -0.00000 -0.00001 -0.00001 3.05535 D14 0.99963 -0.00014 -0.00005 -0.00001 -0.00006 0.99957 D15 -1.14933 -0.00014 0.00001 0.00002 0.00003 -1.14931 D16 -1.20215 0.00160 -0.00002 -0.00001 -0.00003 -1.20218 D17 3.02530 -0.00015 -0.00007 -0.00001 -0.00008 3.02522 D18 0.87633 -0.00015 -0.00001 0.00002 0.00001 0.87634 D19 -1.03370 -0.00023 0.00011 -0.00002 0.00010 -1.03360 D20 1.05071 -0.00023 0.00010 -0.00003 0.00008 1.05079 D21 -3.12688 -0.00023 0.00010 -0.00001 0.00010 -3.12678 D22 3.04775 0.00011 0.00010 -0.00001 0.00008 3.04784 D23 -1.15102 0.00011 0.00009 -0.00003 0.00006 -1.15096 D24 0.95457 0.00011 0.00009 -0.00001 0.00008 0.95466 D25 1.02868 0.00012 0.00012 -0.00002 0.00010 1.02878 D26 3.11309 0.00012 0.00011 -0.00003 0.00008 3.11317 D27 -1.06450 0.00012 0.00011 -0.00001 0.00010 -1.06440 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000214 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in Energy=-7.815069D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5296 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0924 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0893 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5252 -DE/DX = 0.0 ! ! R6 R(2,5) 1.537 -DE/DX = 0.0 ! ! R7 R(2,12) 1.096 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9909 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0887 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0865 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0921 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0939 -DE/DX = 0.0 ! ! R13 R(5,11) 1.093 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.1532 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.5553 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.1723 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.218 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.7079 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.8954 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.1194 -DE/DX = 0.0003 ! ! A8 A(1,2,5) 111.6064 -DE/DX = -0.0011 ! ! A9 A(1,2,12) 107.7204 -DE/DX = 0.0008 ! ! A10 A(3,2,5) 107.9098 -DE/DX = 0.0 ! ! A11 A(3,2,12) 107.3302 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.9071 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.8469 -DE/DX = 0.0 ! ! A14 A(2,3,13) 111.6758 -DE/DX = 0.0006 ! ! A15 A(2,3,14) 111.9504 -DE/DX = -0.0006 ! ! A16 A(4,3,13) 103.762 -DE/DX = 0.001 ! ! A17 A(4,3,14) 104.6022 -DE/DX = -0.001 ! ! A18 A(13,3,14) 109.449 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.3875 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.0387 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.774 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.7453 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.7642 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9739 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 178.1537 -DE/DX = -0.0004 ! ! D2 D(6,1,2,5) 55.4888 -DE/DX = 0.0001 ! ! D3 D(6,1,2,12) -62.7884 -DE/DX = 0.0003 ! ! D4 D(7,1,2,3) -61.645 -DE/DX = -0.0004 ! ! D5 D(7,1,2,5) 175.69 -DE/DX = 0.0001 ! ! D6 D(7,1,2,12) 57.4128 -DE/DX = 0.0003 ! ! D7 D(8,1,2,3) 58.8393 -DE/DX = -0.0004 ! ! D8 D(8,1,2,5) -63.8256 -DE/DX = 0.0001 ! ! D9 D(8,1,2,12) 177.8972 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) 50.4002 -DE/DX = 0.0028 ! ! D11 D(1,2,3,13) -67.3845 -DE/DX = 0.0011 ! ! D12 D(1,2,3,14) 169.4887 -DE/DX = 0.0011 ! ! D13 D(5,2,3,4) 175.0595 -DE/DX = 0.0016 ! ! D14 D(5,2,3,13) 57.2747 -DE/DX = -0.0001 ! ! D15 D(5,2,3,14) -65.852 -DE/DX = -0.0001 ! ! D16 D(12,2,3,4) -68.8784 -DE/DX = 0.0016 ! ! D17 D(12,2,3,13) 173.3369 -DE/DX = -0.0001 ! ! D18 D(12,2,3,14) 50.2101 -DE/DX = -0.0001 ! ! D19 D(1,2,5,9) -59.2264 -DE/DX = -0.0002 ! ! D20 D(1,2,5,10) 60.2015 -DE/DX = -0.0002 ! ! D21 D(1,2,5,11) -179.157 -DE/DX = -0.0002 ! ! D22 D(3,2,5,9) 174.6234 -DE/DX = 0.0001 ! ! D23 D(3,2,5,10) -65.9487 -DE/DX = 0.0001 ! ! D24 D(3,2,5,11) 54.6929 -DE/DX = 0.0001 ! ! D25 D(12,2,5,9) 58.939 -DE/DX = 0.0001 ! ! D26 D(12,2,5,10) 178.3669 -DE/DX = 0.0001 ! ! D27 D(12,2,5,11) -60.9916 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00805977 RMS(Int)= 0.00622577 Iteration 2 RMS(Cart)= 0.00007961 RMS(Int)= 0.00622557 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00622557 Iteration 1 RMS(Cart)= 0.00506686 RMS(Int)= 0.00391191 Iteration 2 RMS(Cart)= 0.00318484 RMS(Int)= 0.00434466 Iteration 3 RMS(Cart)= 0.00200150 RMS(Int)= 0.00497772 Iteration 4 RMS(Cart)= 0.00125768 RMS(Int)= 0.00547076 Iteration 5 RMS(Cart)= 0.00079023 RMS(Int)= 0.00580824 Iteration 6 RMS(Cart)= 0.00049650 RMS(Int)= 0.00602927 Iteration 7 RMS(Cart)= 0.00031194 RMS(Int)= 0.00617128 Iteration 8 RMS(Cart)= 0.00019598 RMS(Int)= 0.00626165 Iteration 9 RMS(Cart)= 0.00012313 RMS(Int)= 0.00631886 Iteration 10 RMS(Cart)= 0.00007736 RMS(Int)= 0.00635497 Iteration 11 RMS(Cart)= 0.00004860 RMS(Int)= 0.00637772 Iteration 12 RMS(Cart)= 0.00003053 RMS(Int)= 0.00639204 Iteration 13 RMS(Cart)= 0.00001918 RMS(Int)= 0.00640104 Iteration 14 RMS(Cart)= 0.00001205 RMS(Int)= 0.00640670 Iteration 15 RMS(Cart)= 0.00000757 RMS(Int)= 0.00641026 Iteration 16 RMS(Cart)= 0.00000476 RMS(Int)= 0.00641250 Iteration 17 RMS(Cart)= 0.00000299 RMS(Int)= 0.00641390 Iteration 18 RMS(Cart)= 0.00000188 RMS(Int)= 0.00641478 Iteration 19 RMS(Cart)= 0.00000118 RMS(Int)= 0.00641534 Iteration 20 RMS(Cart)= 0.00000074 RMS(Int)= 0.00641569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029498 -0.153505 -0.081363 2 6 0 0.063840 0.046469 1.432241 3 6 0 1.460582 -0.151952 2.011832 4 35 0 2.885824 0.942041 1.153906 5 6 0 -0.890149 -0.918340 2.154377 6 1 0 -1.063745 -0.037088 -0.413319 7 1 0 0.584074 0.568379 -0.619028 8 1 0 0.301535 -1.156567 -0.368841 9 1 0 -1.920042 -0.745123 1.835020 10 1 0 -0.641512 -1.959243 1.927993 11 1 0 -0.851442 -0.790584 3.239150 12 1 0 -0.246593 1.069754 1.672445 13 1 0 1.803626 -1.181485 1.924764 14 1 0 1.501608 0.156151 3.052939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529607 0.000000 3 C 2.569398 1.525184 0.000000 4 Br 3.350405 2.973738 1.991023 0.000000 5 C 2.514801 1.537020 2.476611 4.326653 0.000000 6 H 1.092435 2.164375 3.502396 4.360503 2.720258 7 H 1.089344 2.179619 2.865060 2.929330 3.474974 8 H 1.094697 2.178920 2.832003 3.660801 2.800624 9 H 2.756209 2.173622 3.436820 5.138753 1.092096 10 H 2.769975 2.183156 2.773468 4.632360 1.093869 11 H 3.479550 2.191648 2.694368 4.617076 1.092955 12 H 2.149263 1.095983 2.126545 3.177614 2.144514 13 H 2.905448 2.185705 1.088668 2.504943 2.716319 14 H 3.502002 2.169302 1.086515 2.477903 2.771722 6 7 8 9 10 6 H 0.000000 7 H 1.767544 0.000000 8 H 1.766126 1.765746 0.000000 9 H 2.507904 3.744093 3.156215 0.000000 10 H 3.058546 3.791866 2.609420 1.765608 0.000000 11 H 3.735419 4.335092 3.805378 1.765093 1.768889 12 H 2.498649 2.488420 3.069821 2.473992 3.065304 13 H 3.872737 3.319670 2.741810 3.750222 2.565855 14 H 4.316633 3.807249 3.856421 3.742100 3.214554 11 12 13 14 11 H 0.000000 12 H 2.506245 0.000000 13 H 2.988277 3.055346 0.000000 14 H 2.543193 2.407621 1.775744 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5603707 1.3791871 1.2189554 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 326.4512389345 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.47D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.032756 0.023753 0.010731 Rot= 0.999976 -0.002541 0.004618 -0.004475 Ang= -0.79 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04932462 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001288606 -0.000090895 -0.000080545 2 6 -0.000642434 0.000653310 -0.000314809 3 6 -0.000650249 -0.000443328 0.000432126 4 35 -0.000635934 0.000304381 -0.000219031 5 6 0.000084962 0.000226607 0.002271864 6 1 0.000163415 0.000114167 -0.000024199 7 1 0.000241987 0.000143491 -0.000480735 8 1 0.000008527 0.000091891 0.000351011 9 1 0.000081160 0.000044773 -0.000014361 10 1 0.000029193 0.000085931 -0.000004596 11 1 -0.000211846 -0.000205664 0.000186858 12 1 0.000178929 -0.000085770 -0.001327716 13 1 0.000419284 0.000478078 -0.001315814 14 1 -0.000355599 -0.001316972 0.000539947 ------------------------------------------------------------------- Cartesian Forces: Max 0.002271864 RMS 0.000615219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002259316 RMS 0.000670347 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 16 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00251 0.00339 0.01710 0.04156 0.04622 Eigenvalues --- 0.04862 0.05305 0.05401 0.05473 0.05583 Eigenvalues --- 0.05628 0.11660 0.12657 0.13169 0.13699 Eigenvalues --- 0.14698 0.15700 0.15803 0.16330 0.17471 Eigenvalues --- 0.17900 0.19399 0.24509 0.27757 0.29518 Eigenvalues --- 0.31577 0.34207 0.34276 0.34357 0.34667 Eigenvalues --- 0.34703 0.34947 0.35073 0.35526 0.35661 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.17101822D-04 EMin= 2.50626918D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02231570 RMS(Int)= 0.00033812 Iteration 2 RMS(Cart)= 0.00035431 RMS(Int)= 0.00005713 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00005713 Iteration 1 RMS(Cart)= 0.00000396 RMS(Int)= 0.00000304 Iteration 2 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000387 Iteration 4 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89054 0.00009 0.00000 -0.00021 -0.00021 2.89033 R2 2.06440 -0.00013 0.00000 -0.00010 -0.00010 2.06430 R3 2.05856 0.00047 0.00000 0.00050 0.00050 2.05906 R4 2.06868 -0.00017 0.00000 -0.00001 -0.00001 2.06867 R5 2.88218 -0.00121 0.00000 -0.00239 -0.00239 2.87979 R6 2.90455 0.00106 0.00000 0.00060 0.00060 2.90514 R7 2.07111 -0.00042 0.00000 -0.00032 -0.00032 2.07079 R8 3.76249 -0.00019 0.00000 -0.00013 -0.00013 3.76236 R9 2.05728 -0.00021 0.00000 -0.00002 -0.00002 2.05727 R10 2.05322 0.00013 0.00000 0.00020 0.00020 2.05342 R11 2.06376 -0.00007 0.00000 0.00006 0.00006 2.06382 R12 2.06711 -0.00007 0.00000 0.00007 0.00007 2.06718 R13 2.06539 0.00015 0.00000 -0.00008 -0.00008 2.06531 A1 1.92253 0.00009 0.00000 0.00168 0.00168 1.92421 A2 1.94701 0.00049 0.00000 0.00013 0.00013 1.94713 A3 1.94035 -0.00056 0.00000 -0.00153 -0.00153 1.93883 A4 1.88878 -0.00021 0.00000 -0.00045 -0.00045 1.88833 A5 1.87983 0.00019 0.00000 -0.00012 -0.00012 1.87971 A6 1.88311 -0.00000 0.00000 0.00028 0.00028 1.88340 A7 1.99864 -0.00176 0.00000 -0.01129 -0.01140 1.98725 A8 1.92301 0.00226 0.00000 0.02258 0.02264 1.94565 A9 1.89827 -0.00029 0.00000 -0.01369 -0.01377 1.88450 A10 1.88410 -0.00069 0.00000 -0.00040 -0.00035 1.88375 A11 1.87295 0.00102 0.00000 0.00223 0.00211 1.87506 A12 1.88315 -0.00053 0.00000 0.00068 0.00075 1.88390 A13 2.00460 -0.00184 0.00000 -0.00537 -0.00553 1.99906 A14 1.96190 0.00004 0.00000 -0.01031 -0.01042 1.95148 A15 1.94102 0.00051 0.00000 0.01226 0.01225 1.95326 A16 1.83340 0.00047 0.00000 -0.01707 -0.01730 1.81609 A17 1.80292 0.00094 0.00000 0.02065 0.02058 1.82350 A18 1.91018 -0.00004 0.00000 0.00097 0.00101 1.91119 A19 1.92663 -0.00017 0.00000 -0.00033 -0.00033 1.92630 A20 1.93800 -0.00014 0.00000 0.00063 0.00063 1.93863 A21 1.95084 0.00050 0.00000 0.00013 0.00013 1.95097 A22 1.88049 0.00008 0.00000 -0.00081 -0.00081 1.87968 A23 1.88083 -0.00013 0.00000 0.00017 0.00017 1.88101 A24 1.88451 -0.00015 0.00000 0.00016 0.00016 1.88467 D1 3.09941 -0.00014 0.00000 0.01473 0.01466 3.11407 D2 0.97179 0.00030 0.00000 0.00605 0.00604 0.97783 D3 -1.08901 -0.00020 0.00000 0.00029 0.00037 -1.08864 D4 -1.08585 -0.00002 0.00000 0.01537 0.01531 -1.07054 D5 3.06972 0.00042 0.00000 0.00669 0.00668 3.07640 D6 1.00892 -0.00008 0.00000 0.00093 0.00101 1.00993 D7 1.01700 -0.00008 0.00000 0.01477 0.01470 1.03170 D8 -1.11062 0.00036 0.00000 0.00609 0.00608 -1.10454 D9 3.11177 -0.00014 0.00000 0.00033 0.00041 3.11217 D10 0.94247 -0.00031 0.00000 0.00000 0.00001 0.94248 D11 -1.15246 0.00039 0.00000 0.03466 0.03458 -1.11788 D12 2.98199 0.00003 0.00000 0.03181 0.03183 3.01382 D13 3.09120 0.00089 0.00000 0.02120 0.02120 3.11240 D14 0.99626 0.00159 0.00000 0.05587 0.05578 1.05204 D15 -1.15248 0.00123 0.00000 0.05302 0.05303 -1.09944 D16 -1.16634 0.00044 0.00000 0.02294 0.02299 -1.14335 D17 3.02191 0.00114 0.00000 0.05761 0.05756 3.07948 D18 0.87318 0.00078 0.00000 0.05476 0.05482 0.92799 D19 -1.03871 -0.00055 0.00000 0.00991 0.00991 -1.02880 D20 1.04567 -0.00065 0.00000 0.00909 0.00910 1.05477 D21 -3.13190 -0.00060 0.00000 0.00983 0.00983 -3.12207 D22 3.05035 0.00063 0.00000 0.00938 0.00934 3.05969 D23 -1.14845 0.00053 0.00000 0.00856 0.00852 -1.13993 D24 0.95717 0.00059 0.00000 0.00930 0.00925 0.96642 D25 1.03137 0.00007 0.00000 0.00662 0.00666 1.03803 D26 3.11576 -0.00003 0.00000 0.00580 0.00584 3.12160 D27 -1.06181 0.00003 0.00000 0.00654 0.00657 -1.05523 Item Value Threshold Converged? Maximum Force 0.002136 0.000450 NO RMS Force 0.000673 0.000300 NO Maximum Displacement 0.089789 0.001800 NO RMS Displacement 0.022365 0.001200 NO Predicted change in Energy=-2.122561D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018939 -0.152524 -0.083443 2 6 0 0.057177 0.039896 1.431989 3 6 0 1.454569 -0.153181 2.008489 4 35 0 2.863982 0.961451 1.151134 5 6 0 -0.895148 -0.915586 2.169235 6 1 0 -1.047755 -0.028584 -0.429088 7 1 0 0.606108 0.567763 -0.610460 8 1 0 0.309725 -1.156636 -0.369957 9 1 0 -1.924884 -0.751393 1.844545 10 1 0 -0.643431 -1.959670 1.961488 11 1 0 -0.859202 -0.768762 3.251645 12 1 0 -0.252464 1.066357 1.658500 13 1 0 1.808756 -1.174214 1.877249 14 1 0 1.499614 0.113991 3.060788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529495 0.000000 3 C 2.558790 1.523921 0.000000 4 Br 3.328116 2.967541 1.990956 0.000000 5 C 2.534673 1.537335 2.475534 4.323292 0.000000 6 H 1.092380 2.165450 3.495559 4.333469 2.749790 7 H 1.089607 2.179809 2.845794 2.890710 3.490100 8 H 1.094692 2.177723 2.823933 3.650239 2.820872 9 H 2.776402 2.173685 3.435904 5.133019 1.092126 10 H 2.799556 2.183915 2.768974 4.635900 1.093907 11 H 3.494082 2.191991 2.697761 4.611711 1.092914 12 H 2.138824 1.095813 2.126906 3.159218 2.145225 13 H 2.868560 2.177234 1.088660 2.490343 2.731893 14 H 3.501889 2.176947 1.086621 2.495289 2.754955 6 7 8 9 10 6 H 0.000000 7 H 1.767424 0.000000 8 H 1.765998 1.766136 0.000000 9 H 2.541892 3.764723 3.172021 0.000000 10 H 3.099585 3.816305 2.643673 1.765143 0.000000 11 H 3.759151 4.341577 3.825289 1.765194 1.768990 12 H 2.487852 2.476675 3.061436 2.477058 3.066186 13 H 3.845948 3.266427 2.701359 3.757647 2.576288 14 H 4.323037 3.805565 3.847121 3.735682 3.178234 11 12 13 14 11 H 0.000000 12 H 2.504776 0.000000 13 H 3.028425 3.052317 0.000000 14 H 2.525805 2.437866 1.776459 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5309985 1.3870033 1.2245361 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 326.8916726910 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.56D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.018741 -0.004159 0.000843 Rot= 0.999994 0.000540 -0.000263 -0.003348 Ang= 0.39 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04954007 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000340571 -0.002170463 0.000231317 2 6 0.000289731 0.003750653 0.000362076 3 6 0.000343863 -0.002815829 -0.001579172 4 35 -0.000343475 0.001241476 0.001105799 5 6 -0.000084857 -0.000006785 -0.000009227 6 1 0.000009802 0.000022316 -0.000005107 7 1 0.000000449 -0.000006258 0.000016238 8 1 -0.000001529 -0.000014248 0.000011817 9 1 0.000004543 -0.000002629 -0.000002481 10 1 0.000018228 0.000007752 0.000008397 11 1 0.000010786 0.000011542 -0.000027579 12 1 0.000017460 -0.000010866 -0.000047540 13 1 0.000043546 0.000030373 -0.000031938 14 1 0.000032023 -0.000037033 -0.000032602 ------------------------------------------------------------------- Cartesian Forces: Max 0.003750653 RMS 0.000881096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002143586 RMS 0.000441985 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 16 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.15D-04 DEPred=-2.12D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 1.0163D+00 4.1049D-01 Trust test= 1.02D+00 RLast= 1.37D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00250 0.00339 0.01710 0.04127 0.04619 Eigenvalues --- 0.04887 0.05258 0.05396 0.05475 0.05571 Eigenvalues --- 0.05629 0.11659 0.12650 0.13142 0.13714 Eigenvalues --- 0.14686 0.15670 0.15782 0.16326 0.17493 Eigenvalues --- 0.17915 0.19466 0.24335 0.27774 0.29426 Eigenvalues --- 0.31552 0.34206 0.34277 0.34358 0.34663 Eigenvalues --- 0.34701 0.34947 0.35068 0.35528 0.35681 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.80320891D-07 EMin= 2.50269366D-03 Quartic linear search produced a step of 0.03248. Iteration 1 RMS(Cart)= 0.00170421 RMS(Int)= 0.00000263 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Iteration 1 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89033 0.00004 -0.00001 0.00029 0.00028 2.89061 R2 2.06430 -0.00000 -0.00000 -0.00002 -0.00002 2.06428 R3 2.05906 -0.00001 0.00002 -0.00008 -0.00006 2.05899 R4 2.06867 0.00001 -0.00000 0.00003 0.00003 2.06870 R5 2.87979 0.00007 -0.00008 0.00042 0.00035 2.88014 R6 2.90514 0.00001 0.00002 -0.00014 -0.00012 2.90502 R7 2.07079 -0.00002 -0.00001 -0.00008 -0.00009 2.07069 R8 3.76236 -0.00002 -0.00000 -0.00004 -0.00004 3.76232 R9 2.05727 -0.00001 -0.00000 -0.00003 -0.00003 2.05724 R10 2.05342 -0.00004 0.00001 -0.00010 -0.00010 2.05332 R11 2.06382 -0.00000 0.00000 -0.00003 -0.00002 2.06380 R12 2.06718 -0.00000 0.00000 -0.00001 -0.00001 2.06717 R13 2.06531 -0.00003 -0.00000 -0.00006 -0.00007 2.06524 A1 1.92421 0.00001 0.00005 0.00000 0.00006 1.92426 A2 1.94713 -0.00002 0.00000 -0.00014 -0.00014 1.94700 A3 1.93883 -0.00002 -0.00005 -0.00005 -0.00010 1.93873 A4 1.88833 -0.00000 -0.00001 -0.00002 -0.00003 1.88829 A5 1.87971 0.00001 -0.00000 0.00010 0.00009 1.87980 A6 1.88340 0.00001 0.00001 0.00012 0.00013 1.88353 A7 1.98725 0.00008 -0.00037 -0.00066 -0.00103 1.98622 A8 1.94565 -0.00084 0.00074 -0.00041 0.00033 1.94598 A9 1.88450 0.00066 -0.00045 -0.00003 -0.00048 1.88402 A10 1.88375 0.00015 -0.00001 0.00079 0.00078 1.88453 A11 1.87506 0.00001 0.00007 0.00002 0.00008 1.87514 A12 1.88390 -0.00004 0.00002 0.00035 0.00037 1.88428 A13 1.99906 -0.00016 -0.00018 -0.00032 -0.00051 1.99856 A14 1.95148 0.00049 -0.00034 0.00027 -0.00007 1.95141 A15 1.95326 -0.00036 0.00040 0.00040 0.00079 1.95406 A16 1.81609 0.00080 -0.00056 -0.00012 -0.00069 1.81540 A17 1.82350 -0.00074 0.00067 -0.00024 0.00042 1.82393 A18 1.91119 -0.00003 0.00003 -0.00005 -0.00002 1.91117 A19 1.92630 0.00001 -0.00001 0.00004 0.00002 1.92632 A20 1.93863 -0.00001 0.00002 -0.00010 -0.00008 1.93855 A21 1.95097 -0.00003 0.00000 -0.00018 -0.00018 1.95079 A22 1.87968 0.00001 -0.00003 0.00014 0.00011 1.87979 A23 1.88101 0.00001 0.00001 0.00010 0.00010 1.88111 A24 1.88467 0.00001 0.00001 0.00002 0.00003 1.88469 D1 3.11407 -0.00029 0.00048 0.00244 0.00291 3.11698 D2 0.97783 0.00010 0.00020 0.00219 0.00239 0.98022 D3 -1.08864 0.00023 0.00001 0.00203 0.00204 -1.08660 D4 -1.07054 -0.00030 0.00050 0.00232 0.00282 -1.06773 D5 3.07640 0.00010 0.00022 0.00208 0.00230 3.07869 D6 1.00993 0.00022 0.00003 0.00191 0.00195 1.01188 D7 1.03170 -0.00030 0.00048 0.00235 0.00282 1.03453 D8 -1.10454 0.00009 0.00020 0.00210 0.00230 -1.10224 D9 3.11217 0.00022 0.00001 0.00194 0.00195 3.11413 D10 0.94248 0.00214 0.00000 0.00000 -0.00000 0.94248 D11 -1.11788 0.00085 0.00112 0.00018 0.00130 -1.11658 D12 3.01382 0.00080 0.00103 -0.00025 0.00078 3.01460 D13 3.11240 0.00122 0.00069 -0.00038 0.00030 3.11270 D14 1.05204 -0.00007 0.00181 -0.00020 0.00161 1.05365 D15 -1.09944 -0.00012 0.00172 -0.00064 0.00109 -1.09836 D16 -1.14335 0.00126 0.00075 0.00043 0.00118 -1.14217 D17 3.07948 -0.00004 0.00187 0.00061 0.00248 3.08196 D18 0.92799 -0.00009 0.00178 0.00018 0.00196 0.92995 D19 -1.02880 -0.00022 0.00032 0.00170 0.00202 -1.02677 D20 1.05477 -0.00021 0.00030 0.00184 0.00213 1.05691 D21 -3.12207 -0.00022 0.00032 0.00167 0.00199 -3.12007 D22 3.05969 0.00015 0.00030 0.00225 0.00255 3.06223 D23 -1.13993 0.00016 0.00028 0.00238 0.00266 -1.13727 D24 0.96642 0.00014 0.00030 0.00222 0.00252 0.96894 D25 1.03803 0.00008 0.00022 0.00164 0.00186 1.03989 D26 3.12160 0.00009 0.00019 0.00178 0.00197 3.12357 D27 -1.05523 0.00008 0.00021 0.00161 0.00183 -1.05341 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.004771 0.001800 NO RMS Displacement 0.001704 0.001200 NO Predicted change in Energy=-5.879822D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018622 -0.152453 -0.083074 2 6 0 0.056760 0.039640 1.432589 3 6 0 1.454729 -0.153180 2.008261 4 35 0 2.862508 0.962765 1.149984 5 6 0 -0.895727 -0.915785 2.169565 6 1 0 -1.046841 -0.026059 -0.429569 7 1 0 0.608489 0.566510 -0.609374 8 1 0 0.308004 -1.157314 -0.369348 9 1 0 -1.925122 -0.753014 1.843123 10 1 0 -0.642562 -1.959859 1.963564 11 1 0 -0.861414 -0.767442 3.251786 12 1 0 -0.252716 1.066201 1.658625 13 1 0 1.809689 -1.173686 1.875167 14 1 0 1.500934 0.112582 3.060816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529645 0.000000 3 C 2.558212 1.524105 0.000000 4 Br 3.326418 2.967195 1.990933 0.000000 5 C 2.535029 1.537271 2.476334 4.323520 0.000000 6 H 1.092368 2.165613 3.495286 4.330793 2.751353 7 H 1.089573 2.179818 2.843605 2.886687 3.490324 8 H 1.094707 2.177797 2.824233 3.650835 2.820175 9 H 2.775905 2.173636 3.436636 5.132810 1.092114 10 H 2.800846 2.183799 2.768523 4.635640 1.093901 11 H 3.494252 2.191781 2.699665 4.612893 1.092879 12 H 2.138559 1.095763 2.127089 3.158170 2.145411 13 H 2.867114 2.177336 1.088643 2.489727 2.733580 14 H 3.501905 2.177632 1.086570 2.495590 2.756057 6 7 8 9 10 6 H 0.000000 7 H 1.767366 0.000000 8 H 1.766060 1.766203 0.000000 9 H 2.542630 3.764979 3.169438 0.000000 10 H 3.103241 3.816762 2.643886 1.765202 0.000000 11 H 3.759841 4.341497 3.825199 1.765223 1.768974 12 H 2.486809 2.476930 3.061226 2.478008 3.066269 13 H 3.845597 3.262531 2.700588 3.758564 2.576707 14 H 4.323559 3.804313 3.847303 3.737632 3.177035 11 12 13 14 11 H 0.000000 12 H 2.504181 0.000000 13 H 3.032311 3.052458 0.000000 14 H 2.528162 2.439430 1.776394 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5325441 1.3873081 1.2248484 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 326.9193511259 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.56D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.001830 -0.000334 -0.000098 Rot= 1.000000 0.000046 -0.000136 -0.000227 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04954071 A.U. after 7 cycles NFock= 7 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000415639 -0.002212038 0.000291320 2 6 0.000429621 0.003783468 0.000223291 3 6 0.000290478 -0.002874779 -0.001663373 4 35 -0.000304182 0.001284452 0.001158477 5 6 -0.000012208 0.000006939 -0.000018477 6 1 -0.000002239 0.000004392 -0.000004687 7 1 -0.000005461 -0.000002478 0.000006052 8 1 -0.000001040 -0.000003487 0.000002310 9 1 0.000000923 -0.000000380 -0.000000942 10 1 0.000001493 0.000000366 0.000004532 11 1 0.000006831 0.000004112 -0.000004481 12 1 0.000001300 0.000004238 0.000011777 13 1 0.000003105 -0.000001364 0.000002690 14 1 0.000007018 0.000006557 -0.000008489 ------------------------------------------------------------------- Cartesian Forces: Max 0.003783468 RMS 0.000898423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002230023 RMS 0.000457593 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 16 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.35D-07 DEPred=-5.88D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.08D-02 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00242 0.00338 0.01759 0.04225 0.04599 Eigenvalues --- 0.04837 0.05271 0.05397 0.05476 0.05560 Eigenvalues --- 0.05621 0.11629 0.12652 0.12974 0.13626 Eigenvalues --- 0.14665 0.15614 0.15787 0.16323 0.17472 Eigenvalues --- 0.17938 0.19183 0.23512 0.27826 0.29411 Eigenvalues --- 0.31488 0.34232 0.34269 0.34356 0.34678 Eigenvalues --- 0.34703 0.34947 0.35080 0.35527 0.35635 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.68313674D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10172 -0.10172 Iteration 1 RMS(Cart)= 0.00020284 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89061 0.00001 0.00003 0.00001 0.00004 2.89065 R2 2.06428 0.00000 -0.00000 0.00001 0.00001 2.06429 R3 2.05899 -0.00001 -0.00001 -0.00002 -0.00002 2.05897 R4 2.06870 0.00000 0.00000 0.00000 0.00000 2.06870 R5 2.88014 0.00000 0.00004 -0.00000 0.00003 2.88017 R6 2.90502 -0.00001 -0.00001 -0.00004 -0.00005 2.90497 R7 2.07069 0.00001 -0.00001 0.00002 0.00001 2.07070 R8 3.76232 0.00001 -0.00000 0.00006 0.00005 3.76237 R9 2.05724 0.00000 -0.00000 0.00000 0.00000 2.05724 R10 2.05332 -0.00001 -0.00001 -0.00001 -0.00002 2.05330 R11 2.06380 -0.00000 -0.00000 -0.00000 -0.00001 2.06379 R12 2.06717 -0.00000 -0.00000 -0.00000 -0.00000 2.06717 R13 2.06524 -0.00000 -0.00001 -0.00000 -0.00001 2.06523 A1 1.92426 0.00000 0.00001 0.00001 0.00001 1.92428 A2 1.94700 -0.00000 -0.00001 -0.00001 -0.00002 1.94698 A3 1.93873 -0.00000 -0.00001 -0.00001 -0.00002 1.93871 A4 1.88829 -0.00000 -0.00000 -0.00003 -0.00003 1.88826 A5 1.87980 0.00000 0.00001 0.00001 0.00002 1.87982 A6 1.88353 0.00000 0.00001 0.00003 0.00004 1.88357 A7 1.98622 0.00023 -0.00010 0.00004 -0.00006 1.98615 A8 1.94598 -0.00089 0.00003 -0.00005 -0.00001 1.94596 A9 1.88402 0.00066 -0.00005 0.00010 0.00005 1.88407 A10 1.88453 0.00005 0.00008 0.00005 0.00013 1.88466 A11 1.87514 -0.00002 0.00001 -0.00009 -0.00008 1.87506 A12 1.88428 -0.00002 0.00004 -0.00006 -0.00002 1.88425 A13 1.99856 -0.00002 -0.00005 -0.00006 -0.00011 1.99845 A14 1.95141 0.00046 -0.00001 0.00009 0.00008 1.95149 A15 1.95406 -0.00044 0.00008 -0.00003 0.00005 1.95411 A16 1.81540 0.00082 -0.00007 0.00010 0.00003 1.81543 A17 1.82393 -0.00080 0.00004 -0.00014 -0.00009 1.82383 A18 1.91117 -0.00000 -0.00000 0.00003 0.00003 1.91120 A19 1.92632 0.00000 0.00000 0.00001 0.00001 1.92633 A20 1.93855 0.00000 -0.00001 0.00003 0.00002 1.93858 A21 1.95079 -0.00001 -0.00002 -0.00006 -0.00008 1.95071 A22 1.87979 0.00000 0.00001 0.00002 0.00003 1.87983 A23 1.88111 0.00001 0.00001 0.00002 0.00003 1.88114 A24 1.88469 0.00000 0.00000 -0.00002 -0.00002 1.88468 D1 3.11698 -0.00034 0.00030 0.00012 0.00042 3.11740 D2 0.98022 0.00011 0.00024 0.00006 0.00031 0.98053 D3 -1.08660 0.00024 0.00021 0.00011 0.00031 -1.08629 D4 -1.06773 -0.00034 0.00029 0.00009 0.00038 -1.06735 D5 3.07869 0.00011 0.00023 0.00003 0.00026 3.07896 D6 1.01188 0.00023 0.00020 0.00007 0.00027 1.01214 D7 1.03453 -0.00034 0.00029 0.00011 0.00040 1.03493 D8 -1.10224 0.00011 0.00023 0.00005 0.00029 -1.10195 D9 3.11413 0.00024 0.00020 0.00010 0.00029 3.11442 D10 0.94248 0.00223 -0.00000 0.00000 -0.00000 0.94248 D11 -1.11658 0.00085 0.00013 -0.00016 -0.00002 -1.11660 D12 3.01460 0.00084 0.00008 -0.00024 -0.00016 3.01444 D13 3.11270 0.00127 0.00003 0.00001 0.00004 3.11274 D14 1.05365 -0.00011 0.00016 -0.00015 0.00001 1.05366 D15 -1.09836 -0.00012 0.00011 -0.00024 -0.00013 -1.09848 D16 -1.14217 0.00127 0.00012 -0.00008 0.00004 -1.14213 D17 3.08196 -0.00011 0.00025 -0.00024 0.00001 3.08197 D18 0.92995 -0.00012 0.00020 -0.00032 -0.00013 0.92983 D19 -1.02677 -0.00019 0.00021 0.00002 0.00022 -1.02655 D20 1.05691 -0.00018 0.00022 0.00007 0.00029 1.05719 D21 -3.12007 -0.00019 0.00020 0.00002 0.00023 -3.11985 D22 3.06223 0.00009 0.00026 -0.00004 0.00022 3.06246 D23 -1.13727 0.00010 0.00027 0.00002 0.00029 -1.13698 D24 0.96894 0.00009 0.00026 -0.00003 0.00023 0.96916 D25 1.03989 0.00009 0.00019 0.00007 0.00026 1.04015 D26 3.12357 0.00010 0.00020 0.00012 0.00032 3.12389 D27 -1.05341 0.00009 0.00019 0.00008 0.00026 -1.05314 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000694 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-7.396670D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5296 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0924 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0896 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5241 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5373 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0958 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9909 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0886 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0866 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0921 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0939 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.2522 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.5546 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.081 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.1913 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.7045 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9181 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.8018 -DE/DX = 0.0002 ! ! A8 A(1,2,5) 111.4962 -DE/DX = -0.0009 ! ! A9 A(1,2,12) 107.9464 -DE/DX = 0.0007 ! ! A10 A(3,2,5) 107.9756 -DE/DX = 0.0001 ! ! A11 A(3,2,12) 107.4374 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.9611 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.5089 -DE/DX = 0.0 ! ! A14 A(2,3,13) 111.8075 -DE/DX = 0.0005 ! ! A15 A(2,3,14) 111.9594 -DE/DX = -0.0004 ! ! A16 A(4,3,13) 104.0149 -DE/DX = 0.0008 ! ! A17 A(4,3,14) 104.5032 -DE/DX = -0.0008 ! ! A18 A(13,3,14) 109.5022 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.3702 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.0708 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.7722 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.7043 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.7796 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.985 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 178.59 -DE/DX = -0.0003 ! ! D2 D(6,1,2,5) 56.1625 -DE/DX = 0.0001 ! ! D3 D(6,1,2,12) -62.2576 -DE/DX = 0.0002 ! ! D4 D(7,1,2,3) -61.1762 -DE/DX = -0.0003 ! ! D5 D(7,1,2,5) 176.3962 -DE/DX = 0.0001 ! ! D6 D(7,1,2,12) 57.9762 -DE/DX = 0.0002 ! ! D7 D(8,1,2,3) 59.2739 -DE/DX = -0.0003 ! ! D8 D(8,1,2,5) -63.1537 -DE/DX = 0.0001 ! ! D9 D(8,1,2,12) 178.4263 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 54.0002 -DE/DX = 0.0022 ! ! D11 D(1,2,3,13) -63.9751 -DE/DX = 0.0008 ! ! D12 D(1,2,3,14) 172.7241 -DE/DX = 0.0008 ! ! D13 D(5,2,3,4) 178.3448 -DE/DX = 0.0013 ! ! D14 D(5,2,3,13) 60.3694 -DE/DX = -0.0001 ! ! D15 D(5,2,3,14) -62.9313 -DE/DX = -0.0001 ! ! D16 D(12,2,3,4) -65.4415 -DE/DX = 0.0013 ! ! D17 D(12,2,3,13) 176.5831 -DE/DX = -0.0001 ! ! D18 D(12,2,3,14) 53.2824 -DE/DX = -0.0001 ! ! D19 D(1,2,5,9) -58.8298 -DE/DX = -0.0002 ! ! D20 D(1,2,5,10) 60.5562 -DE/DX = -0.0002 ! ! D21 D(1,2,5,11) -178.767 -DE/DX = -0.0002 ! ! D22 D(3,2,5,9) 175.4531 -DE/DX = 0.0001 ! ! D23 D(3,2,5,10) -65.1608 -DE/DX = 0.0001 ! ! D24 D(3,2,5,11) 55.516 -DE/DX = 0.0001 ! ! D25 D(12,2,5,9) 59.5814 -DE/DX = 0.0001 ! ! D26 D(12,2,5,10) 178.9675 -DE/DX = 0.0001 ! ! D27 D(12,2,5,11) -60.3557 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00811240 RMS(Int)= 0.00622784 Iteration 2 RMS(Cart)= 0.00007871 RMS(Int)= 0.00622765 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00622765 Iteration 1 RMS(Cart)= 0.00510316 RMS(Int)= 0.00391590 Iteration 2 RMS(Cart)= 0.00320970 RMS(Int)= 0.00434890 Iteration 3 RMS(Cart)= 0.00201843 RMS(Int)= 0.00498284 Iteration 4 RMS(Cart)= 0.00126916 RMS(Int)= 0.00547697 Iteration 5 RMS(Cart)= 0.00079797 RMS(Int)= 0.00581546 Iteration 6 RMS(Cart)= 0.00050170 RMS(Int)= 0.00603730 Iteration 7 RMS(Cart)= 0.00031542 RMS(Int)= 0.00617994 Iteration 8 RMS(Cart)= 0.00019830 RMS(Int)= 0.00627077 Iteration 9 RMS(Cart)= 0.00012467 RMS(Int)= 0.00632831 Iteration 10 RMS(Cart)= 0.00007838 RMS(Int)= 0.00636465 Iteration 11 RMS(Cart)= 0.00004927 RMS(Int)= 0.00638757 Iteration 12 RMS(Cart)= 0.00003098 RMS(Int)= 0.00640200 Iteration 13 RMS(Cart)= 0.00001947 RMS(Int)= 0.00641108 Iteration 14 RMS(Cart)= 0.00001224 RMS(Int)= 0.00641679 Iteration 15 RMS(Cart)= 0.00000770 RMS(Int)= 0.00642039 Iteration 16 RMS(Cart)= 0.00000484 RMS(Int)= 0.00642264 Iteration 17 RMS(Cart)= 0.00000304 RMS(Int)= 0.00642407 Iteration 18 RMS(Cart)= 0.00000191 RMS(Int)= 0.00642496 Iteration 19 RMS(Cart)= 0.00000120 RMS(Int)= 0.00642552 Iteration 20 RMS(Cart)= 0.00000076 RMS(Int)= 0.00642587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029952 -0.164423 -0.081212 2 6 0 0.066343 0.047488 1.430666 3 6 0 1.463845 -0.159644 2.002550 4 35 0 2.866435 1.001449 1.196967 5 6 0 -0.892252 -0.908217 2.159261 6 1 0 -1.061484 -0.034330 -0.416340 7 1 0 0.596083 0.542270 -0.625132 8 1 0 0.284959 -1.175698 -0.357913 9 1 0 -1.920393 -0.737041 1.833173 10 1 0 -0.644818 -1.952086 1.945389 11 1 0 -0.858067 -0.768479 3.242629 12 1 0 -0.235828 1.073936 1.666930 13 1 0 1.822743 -1.178679 1.868730 14 1 0 1.500494 0.102360 3.056417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529691 0.000000 3 C 2.563888 1.524128 0.000000 4 Br 3.373730 2.967350 1.991070 0.000000 5 C 2.513267 1.537246 2.477118 4.324414 0.000000 6 H 1.092380 2.165669 3.499146 4.370828 2.725076 7 H 1.089580 2.179849 2.854892 2.947097 3.474463 8 H 1.094719 2.177841 2.827353 3.717746 2.791690 9 H 2.750732 2.173619 3.437317 5.132332 1.092113 10 H 2.771445 2.183800 2.768136 4.648913 1.093904 11 H 3.478301 2.191699 2.701805 4.603183 1.092878 12 H 2.152189 1.095776 2.126794 3.138495 2.145277 13 H 2.874625 2.186396 1.088645 2.508688 2.743858 14 H 3.501164 2.168609 1.086565 2.476228 2.747979 6 7 8 9 10 6 H 0.000000 7 H 1.767368 0.000000 8 H 1.766081 1.766244 0.000000 9 H 2.508354 3.743334 3.139563 0.000000 10 H 3.070694 3.790675 2.602395 1.765225 0.000000 11 H 3.737434 4.334996 3.799505 1.765246 1.768964 12 H 2.499996 2.495655 3.071166 2.478919 3.066206 13 H 3.853550 3.268900 2.706054 3.769268 2.587062 14 H 4.317691 3.816448 3.842994 3.728726 3.171356 11 12 13 14 11 H 0.000000 12 H 2.502899 0.000000 13 H 3.040165 3.058221 0.000000 14 H 2.521081 2.426818 1.776374 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5485207 1.3752310 1.2175215 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 326.3015549053 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.51D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.033347 0.024842 0.011601 Rot= 0.999976 -0.002752 0.004741 -0.004285 Ang= -0.80 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) = -2732.04965041 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001386262 0.000498927 -0.000185553 2 6 -0.000798706 -0.000393000 -0.000383354 3 6 -0.000706577 0.000298644 0.000934727 4 35 -0.000500490 -0.000044311 -0.000523000 5 6 0.000075977 0.000253957 0.002269429 6 1 0.000158601 0.000115903 -0.000026959 7 1 0.000236181 0.000142304 -0.000487805 8 1 0.000006982 0.000109415 0.000350252 9 1 0.000080100 0.000042674 -0.000014301 10 1 0.000031381 0.000084116 -0.000000284 11 1 -0.000208972 -0.000203924 0.000189541 12 1 0.000158422 -0.000103990 -0.001321875 13 1 0.000418266 0.000550467 -0.001282015 14 1 -0.000337426 -0.001351182 0.000481197 ------------------------------------------------------------------- Cartesian Forces: Max 0.002269429 RMS 0.000637232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002480806 RMS 0.000678440 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 17 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00242 0.00338 0.01760 0.04255 0.04609 Eigenvalues --- 0.04817 0.05311 0.05398 0.05477 0.05565 Eigenvalues --- 0.05622 0.11629 0.12659 0.12944 0.13647 Eigenvalues --- 0.14676 0.15613 0.15806 0.16325 0.17461 Eigenvalues --- 0.17944 0.19172 0.23530 0.27807 0.29428 Eigenvalues --- 0.31471 0.34232 0.34268 0.34357 0.34676 Eigenvalues --- 0.34704 0.34946 0.35080 0.35526 0.35636 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.98955703D-04 EMin= 2.41789516D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02225376 RMS(Int)= 0.00032503 Iteration 2 RMS(Cart)= 0.00034333 RMS(Int)= 0.00005447 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00005447 Iteration 1 RMS(Cart)= 0.00000534 RMS(Int)= 0.00000407 Iteration 2 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000452 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000518 Iteration 4 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000569 Iteration 5 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89070 0.00011 0.00000 0.00022 0.00022 2.89091 R2 2.06430 -0.00013 0.00000 0.00005 0.00005 2.06435 R3 2.05901 0.00047 0.00000 0.00026 0.00026 2.05927 R4 2.06872 -0.00019 0.00000 -0.00003 -0.00003 2.06869 R5 2.88019 -0.00110 0.00000 -0.00172 -0.00172 2.87847 R6 2.90497 0.00106 0.00000 0.00003 0.00003 2.90500 R7 2.07072 -0.00043 0.00000 -0.00017 -0.00017 2.07054 R8 3.76258 -0.00017 0.00000 0.00068 0.00068 3.76326 R9 2.05724 -0.00022 0.00000 0.00001 0.00001 2.05725 R10 2.05331 0.00013 0.00000 -0.00002 -0.00002 2.05329 R11 2.06379 -0.00006 0.00000 -0.00002 -0.00002 2.06378 R12 2.06718 -0.00007 0.00000 0.00006 0.00006 2.06724 R13 2.06524 0.00016 0.00000 -0.00015 -0.00015 2.06509 A1 1.92427 0.00008 0.00000 0.00181 0.00181 1.92609 A2 1.94697 0.00049 0.00000 -0.00001 -0.00001 1.94696 A3 1.93872 -0.00056 0.00000 -0.00171 -0.00171 1.93701 A4 1.88827 -0.00021 0.00000 -0.00096 -0.00096 1.88731 A5 1.87980 0.00019 0.00000 0.00011 0.00011 1.87991 A6 1.88356 -0.00000 0.00000 0.00076 0.00076 1.88432 A7 1.99297 -0.00177 0.00000 -0.01146 -0.01158 1.98139 A8 1.92097 0.00248 0.00000 0.02209 0.02216 1.94313 A9 1.90235 -0.00048 0.00000 -0.01273 -0.01282 1.88953 A10 1.88540 -0.00072 0.00000 0.00103 0.00108 1.88648 A11 1.87470 0.00101 0.00000 0.00108 0.00096 1.87567 A12 1.88411 -0.00053 0.00000 0.00007 0.00013 1.88425 A13 1.99857 -0.00170 0.00000 -0.00628 -0.00642 1.99215 A14 1.96424 -0.00010 0.00000 -0.00917 -0.00928 1.95496 A15 1.94130 0.00061 0.00000 0.01235 0.01235 1.95365 A16 1.83785 0.00020 0.00000 -0.01629 -0.01652 1.82134 A17 1.80087 0.00112 0.00000 0.01902 0.01898 1.81985 A18 1.91115 -0.00004 0.00000 0.00146 0.00150 1.91265 A19 1.92633 -0.00016 0.00000 -0.00020 -0.00020 1.92613 A20 1.93858 -0.00014 0.00000 0.00099 0.00099 1.93957 A21 1.95071 0.00050 0.00000 -0.00082 -0.00082 1.94989 A22 1.87983 0.00008 0.00000 -0.00040 -0.00040 1.87943 A23 1.88115 -0.00013 0.00000 0.00057 0.00057 1.88171 A24 1.88468 -0.00015 0.00000 -0.00014 -0.00014 1.88454 D1 3.10745 -0.00005 0.00000 0.01764 0.01758 3.12503 D2 0.98371 0.00027 0.00000 0.00775 0.00774 0.99144 D3 -1.07951 -0.00026 0.00000 0.00233 0.00240 -1.07711 D4 -1.07730 0.00006 0.00000 0.01764 0.01758 -1.05972 D5 3.08215 0.00038 0.00000 0.00775 0.00774 3.08988 D6 1.01893 -0.00015 0.00000 0.00233 0.00240 1.02133 D7 1.02498 0.00001 0.00000 0.01742 0.01736 1.04235 D8 -1.09876 0.00033 0.00000 0.00753 0.00752 -1.09123 D9 3.12121 -0.00019 0.00000 0.00211 0.00219 3.12340 D10 1.00531 -0.00093 0.00000 0.00000 0.00001 1.00531 D11 -1.09287 0.00015 0.00000 0.03337 0.03330 -1.05958 D12 3.03837 -0.00019 0.00000 0.02893 0.02894 3.06732 D13 -3.13467 0.00054 0.00000 0.02147 0.02147 -3.11320 D14 1.05034 0.00161 0.00000 0.05484 0.05476 1.10510 D15 -1.10160 0.00128 0.00000 0.05040 0.05041 -1.05120 D16 -1.10633 0.00007 0.00000 0.02264 0.02268 -1.08365 D17 3.07868 0.00115 0.00000 0.05601 0.05597 3.13465 D18 0.92674 0.00082 0.00000 0.05157 0.05162 0.97836 D19 -1.03167 -0.00048 0.00000 0.01114 0.01115 -1.02051 D20 1.05208 -0.00058 0.00000 0.01115 0.01116 1.06324 D21 -3.12496 -0.00053 0.00000 0.01110 0.01111 -3.11385 D22 3.06496 0.00059 0.00000 0.01026 0.01021 3.07517 D23 -1.13448 0.00049 0.00000 0.01027 0.01023 -1.12426 D24 0.97166 0.00054 0.00000 0.01022 0.01017 0.98184 D25 1.04276 0.00004 0.00000 0.00842 0.00846 1.05121 D26 3.12650 -0.00005 0.00000 0.00843 0.00847 3.13497 D27 -1.05054 -0.00000 0.00000 0.00838 0.00841 -1.04213 Item Value Threshold Converged? Maximum Force 0.002112 0.000450 NO RMS Force 0.000656 0.000300 NO Maximum Displacement 0.087025 0.001800 NO RMS Displacement 0.022308 0.001200 NO Predicted change in Energy=-2.030368D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019487 -0.163672 -0.083080 2 6 0 0.059724 0.040072 1.431027 3 6 0 1.458505 -0.161630 1.999293 4 35 0 2.843201 1.021589 1.194057 5 6 0 -0.898021 -0.905813 2.173451 6 1 0 -1.045052 -0.023476 -0.432239 7 1 0 0.619376 0.540349 -0.615706 8 1 0 0.290737 -1.176572 -0.359071 9 1 0 -1.925622 -0.743652 1.841143 10 1 0 -0.647345 -1.952809 1.979407 11 1 0 -0.867001 -0.746287 3.254100 12 1 0 -0.241021 1.069563 1.655137 13 1 0 1.829176 -1.169880 1.822679 14 1 0 1.500939 0.061126 3.061920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529806 0.000000 3 C 2.553575 1.523220 0.000000 4 Br 3.351254 2.960958 1.991430 0.000000 5 C 2.532692 1.537260 2.477369 4.320976 0.000000 6 H 1.092406 2.167102 3.492741 4.342294 2.754951 7 H 1.089716 2.180047 2.834631 2.907273 3.489022 8 H 1.094703 2.176704 2.820580 3.709338 2.810716 9 H 2.769903 2.173480 3.437452 5.126058 1.092103 10 H 2.801619 2.184546 2.764656 4.652712 1.093934 11 H 3.492061 2.191067 2.706353 4.597256 1.092801 12 H 2.142743 1.095685 2.126657 3.118866 2.145323 13 H 2.839353 2.179067 1.088649 2.495185 2.762313 14 H 3.500465 2.176547 1.086553 2.492603 2.734842 6 7 8 9 10 6 H 0.000000 7 H 1.766884 0.000000 8 H 1.766158 1.766828 0.000000 9 H 2.542110 3.763214 3.152873 0.000000 10 H 3.113926 3.815106 2.636479 1.764984 0.000000 11 H 3.760752 4.340524 3.818443 1.765540 1.768838 12 H 2.489647 2.485374 3.063483 2.481981 3.066755 13 H 3.828849 3.214688 2.669620 3.778957 2.602056 14 H 4.324162 3.812052 3.834014 3.725491 3.137339 11 12 13 14 11 H 0.000000 12 H 2.499169 0.000000 13 H 3.081845 3.054324 0.000000 14 H 2.509181 2.455689 1.777311 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5151333 1.3830518 1.2232519 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 326.7252900075 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.61D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.019332 -0.004939 0.000677 Rot= 0.999994 0.000554 -0.000239 -0.003553 Ang= 0.41 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04986293 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000334941 -0.001458766 0.000261224 2 6 0.000208431 0.002677099 0.000157892 3 6 0.000291150 -0.001764807 -0.001189021 4 35 -0.000266668 0.000717898 0.000812543 5 6 0.000028400 -0.000048529 0.000168590 6 1 0.000039907 -0.000017680 0.000035380 7 1 0.000084075 0.000024101 -0.000043056 8 1 -0.000001689 0.000017713 0.000004581 9 1 -0.000010908 -0.000011116 0.000004544 10 1 0.000006664 0.000001120 -0.000029619 11 1 -0.000058946 -0.000018896 0.000023803 12 1 -0.000011132 -0.000063190 -0.000202942 13 1 0.000047615 0.000084890 -0.000059653 14 1 -0.000021959 -0.000139836 0.000055733 ------------------------------------------------------------------- Cartesian Forces: Max 0.002677099 RMS 0.000608180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001418036 RMS 0.000295681 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 17 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.13D-04 DEPred=-2.03D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 1.0163D+00 4.0237D-01 Trust test= 1.05D+00 RLast= 1.34D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.00338 0.01718 0.04182 0.04598 Eigenvalues --- 0.04839 0.05274 0.05397 0.05479 0.05558 Eigenvalues --- 0.05620 0.11636 0.12655 0.12980 0.13594 Eigenvalues --- 0.14667 0.15608 0.15786 0.16323 0.17491 Eigenvalues --- 0.17837 0.19154 0.23472 0.27775 0.29436 Eigenvalues --- 0.31550 0.34225 0.34267 0.34354 0.34660 Eigenvalues --- 0.34701 0.34947 0.35069 0.35523 0.35602 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.02573830D-06 EMin= 2.41682942D-03 Quartic linear search produced a step of 0.06746. Iteration 1 RMS(Cart)= 0.00189802 RMS(Int)= 0.00000461 Iteration 2 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000393 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000393 Iteration 1 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89091 -0.00005 0.00001 -0.00012 -0.00011 2.89081 R2 2.06435 -0.00005 0.00000 -0.00014 -0.00013 2.06422 R3 2.05927 0.00009 0.00002 0.00017 0.00019 2.05945 R4 2.06869 -0.00002 -0.00000 -0.00000 -0.00000 2.06869 R5 2.87847 0.00005 -0.00012 0.00039 0.00027 2.87874 R6 2.90500 0.00015 0.00000 0.00025 0.00025 2.90525 R7 2.07054 -0.00010 -0.00001 -0.00024 -0.00025 2.07030 R8 3.76326 -0.00009 0.00005 -0.00060 -0.00056 3.76270 R9 2.05725 -0.00005 0.00000 -0.00011 -0.00011 2.05714 R10 2.05329 0.00003 -0.00000 0.00008 0.00008 2.05336 R11 2.06378 0.00001 -0.00000 0.00005 0.00005 2.06382 R12 2.06724 0.00001 0.00000 0.00002 0.00002 2.06726 R13 2.06509 0.00002 -0.00001 0.00003 0.00002 2.06511 A1 1.92609 -0.00002 0.00012 -0.00008 0.00004 1.92612 A2 1.94696 0.00001 -0.00000 -0.00010 -0.00010 1.94686 A3 1.93701 -0.00001 -0.00012 0.00012 0.00000 1.93701 A4 1.88731 0.00002 -0.00006 0.00039 0.00032 1.88763 A5 1.87991 0.00001 0.00001 -0.00008 -0.00007 1.87984 A6 1.88432 -0.00002 0.00005 -0.00023 -0.00018 1.88414 A7 1.98139 0.00007 -0.00078 -0.00021 -0.00100 1.98039 A8 1.94313 -0.00048 0.00149 -0.00063 0.00087 1.94400 A9 1.88953 0.00037 -0.00086 -0.00046 -0.00133 1.88820 A10 1.88648 -0.00004 0.00007 -0.00022 -0.00014 1.88635 A11 1.87567 0.00009 0.00006 0.00094 0.00100 1.87667 A12 1.88425 0.00000 0.00001 0.00068 0.00070 1.88494 A13 1.99215 -0.00001 -0.00043 0.00063 0.00018 1.99233 A14 1.95496 0.00031 -0.00063 -0.00014 -0.00077 1.95419 A15 1.95365 -0.00027 0.00083 0.00006 0.00089 1.95454 A16 1.82134 0.00047 -0.00111 -0.00046 -0.00159 1.81974 A17 1.81985 -0.00048 0.00128 0.00049 0.00176 1.82161 A18 1.91265 -0.00004 0.00010 -0.00060 -0.00049 1.91216 A19 1.92613 0.00001 -0.00001 0.00010 0.00009 1.92622 A20 1.93957 -0.00005 0.00007 -0.00042 -0.00035 1.93922 A21 1.94989 0.00009 -0.00006 0.00052 0.00047 1.95035 A22 1.87943 0.00000 -0.00003 -0.00023 -0.00025 1.87917 A23 1.88171 -0.00005 0.00004 -0.00020 -0.00016 1.88156 A24 1.88454 -0.00001 -0.00001 0.00020 0.00019 1.88473 D1 3.12503 -0.00026 0.00119 0.00089 0.00207 3.12710 D2 0.99144 0.00010 0.00052 0.00181 0.00233 0.99378 D3 -1.07711 0.00015 0.00016 0.00163 0.00180 -1.07531 D4 -1.05972 -0.00024 0.00119 0.00125 0.00244 -1.05728 D5 3.08988 0.00012 0.00052 0.00217 0.00269 3.09258 D6 1.02133 0.00017 0.00016 0.00199 0.00216 1.02349 D7 1.04235 -0.00026 0.00117 0.00097 0.00214 1.04449 D8 -1.09123 0.00011 0.00051 0.00189 0.00239 -1.08884 D9 3.12340 0.00016 0.00015 0.00171 0.00186 3.12526 D10 1.00531 0.00142 0.00000 0.00000 0.00000 1.00531 D11 -1.05958 0.00058 0.00225 0.00026 0.00250 -1.05707 D12 3.06732 0.00060 0.00195 0.00111 0.00306 3.07038 D13 -3.11320 0.00082 0.00145 -0.00112 0.00033 -3.11287 D14 1.10510 -0.00002 0.00369 -0.00085 0.00284 1.10793 D15 -1.05120 -0.00000 0.00340 -0.00001 0.00339 -1.04780 D16 -1.08365 0.00085 0.00153 0.00006 0.00160 -1.08205 D17 3.13465 0.00001 0.00378 0.00033 0.00410 3.13875 D18 0.97836 0.00003 0.00348 0.00117 0.00466 0.98301 D19 -1.02051 -0.00013 0.00075 0.00141 0.00217 -1.01835 D20 1.06324 -0.00016 0.00075 0.00093 0.00168 1.06492 D21 -3.11385 -0.00014 0.00075 0.00125 0.00200 -3.11185 D22 3.07517 0.00013 0.00069 0.00226 0.00294 3.07812 D23 -1.12426 0.00010 0.00069 0.00177 0.00246 -1.12180 D24 0.98184 0.00012 0.00069 0.00210 0.00278 0.98461 D25 1.05121 0.00004 0.00057 0.00091 0.00148 1.05269 D26 3.13497 0.00001 0.00057 0.00042 0.00099 3.13596 D27 -1.04213 0.00003 0.00057 0.00074 0.00131 -1.04081 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.006249 0.001800 NO RMS Displacement 0.001898 0.001200 NO Predicted change in Energy=-1.362371D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019178 -0.163381 -0.082835 2 6 0 0.059111 0.040297 1.431272 3 6 0 1.458295 -0.161308 1.998972 4 35 0 2.842490 1.022049 1.193805 5 6 0 -0.898159 -0.905763 2.174358 6 1 0 -1.044128 -0.021451 -0.432879 7 1 0 0.621714 0.539379 -0.614893 8 1 0 0.289466 -1.176847 -0.358510 9 1 0 -1.925649 -0.745927 1.840499 10 1 0 -0.645595 -1.952630 1.982010 11 1 0 -0.868980 -0.744607 3.254825 12 1 0 -0.241999 1.069887 1.653795 13 1 0 1.829344 -1.168830 1.819372 14 1 0 1.501378 0.058037 3.062324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529750 0.000000 3 C 2.552812 1.523366 0.000000 4 Br 3.350254 2.960984 1.991136 0.000000 5 C 2.533507 1.537391 2.477468 4.320925 0.000000 6 H 1.092336 2.167027 3.492217 4.340598 2.756990 7 H 1.089816 2.179999 2.832511 2.904515 3.489751 8 H 1.094701 2.176653 2.820496 3.709818 2.810579 9 H 2.770055 2.173680 3.437727 5.126314 1.092128 10 H 2.803104 2.184418 2.763236 4.651528 1.093946 11 H 3.492845 2.191523 2.708064 4.598248 1.092810 12 H 2.141608 1.095555 2.127437 3.118966 2.145862 13 H 2.836609 2.178608 1.088593 2.493542 2.763058 14 H 3.500449 2.177333 1.086594 2.493845 2.734076 6 7 8 9 10 6 H 0.000000 7 H 1.767113 0.000000 8 H 1.766054 1.766791 0.000000 9 H 2.543656 3.764308 3.150883 0.000000 10 H 3.117686 3.815767 2.637084 1.764850 0.000000 11 H 3.762020 4.341141 3.819034 1.765466 1.768977 12 H 2.487697 2.484831 3.062620 2.483287 3.066957 13 H 3.827003 3.209672 2.667293 3.778791 2.601176 14 H 4.324623 3.811486 3.833506 3.726087 3.133585 11 12 13 14 11 H 0.000000 12 H 2.499759 0.000000 13 H 3.085683 3.054461 0.000000 14 H 2.509959 2.459097 1.776990 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5150038 1.3833146 1.2234715 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 326.7487108398 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.61D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000899 0.000007 0.000226 Rot= 1.000000 0.000025 -0.000049 -0.000075 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04986434 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000339004 -0.001574648 0.000222495 2 6 0.000328840 0.002682724 0.000163042 3 6 0.000248297 -0.001922633 -0.001257935 4 35 -0.000236267 0.000845944 0.000880736 5 6 0.000006731 -0.000020365 0.000021616 6 1 0.000004366 -0.000000884 0.000005772 7 1 0.000008005 0.000001475 -0.000005788 8 1 0.000001312 0.000003878 -0.000006736 9 1 -0.000001138 0.000005220 0.000001916 10 1 0.000001790 -0.000000351 -0.000005146 11 1 -0.000008120 -0.000002018 -0.000002307 12 1 0.000000054 -0.000013213 -0.000021377 13 1 -0.000009430 0.000000935 -0.000000497 14 1 -0.000005435 -0.000006063 0.000004209 ------------------------------------------------------------------- Cartesian Forces: Max 0.002682724 RMS 0.000633687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001584544 RMS 0.000325403 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 17 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.41D-06 DEPred=-1.36D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-02 DXNew= 1.0163D+00 3.9506D-02 Trust test= 1.04D+00 RLast= 1.32D-02 DXMaxT set to 6.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00243 0.00338 0.01729 0.04100 0.04583 Eigenvalues --- 0.04840 0.05211 0.05387 0.05481 0.05553 Eigenvalues --- 0.05621 0.11638 0.12654 0.13015 0.13550 Eigenvalues --- 0.14670 0.15661 0.15778 0.16268 0.17486 Eigenvalues --- 0.17789 0.19051 0.23683 0.27761 0.29411 Eigenvalues --- 0.31527 0.34121 0.34265 0.34355 0.34629 Eigenvalues --- 0.34702 0.34947 0.35064 0.35525 0.35561 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.70492396D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00642 -0.00642 Iteration 1 RMS(Cart)= 0.00013446 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89081 0.00001 -0.00000 0.00004 0.00004 2.89084 R2 2.06422 -0.00001 -0.00000 -0.00002 -0.00002 2.06420 R3 2.05945 0.00001 0.00000 0.00003 0.00003 2.05948 R4 2.06869 -0.00000 -0.00000 -0.00000 -0.00000 2.06868 R5 2.87874 0.00000 0.00000 -0.00000 -0.00000 2.87874 R6 2.90525 0.00002 0.00000 0.00006 0.00006 2.90531 R7 2.07030 -0.00002 -0.00000 -0.00005 -0.00005 2.07025 R8 3.76270 -0.00002 -0.00000 -0.00015 -0.00015 3.76255 R9 2.05714 -0.00000 -0.00000 -0.00001 -0.00001 2.05713 R10 2.05336 0.00000 0.00000 0.00001 0.00001 2.05337 R11 2.06382 0.00000 0.00000 0.00001 0.00001 2.06383 R12 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 R13 2.06511 -0.00000 0.00000 -0.00001 -0.00001 2.06510 A1 1.92612 -0.00001 0.00000 -0.00003 -0.00003 1.92609 A2 1.94686 0.00000 -0.00000 -0.00001 -0.00001 1.94685 A3 1.93701 0.00001 0.00000 0.00008 0.00008 1.93709 A4 1.88763 0.00000 0.00000 0.00002 0.00002 1.88766 A5 1.87984 -0.00000 -0.00000 0.00000 0.00000 1.87984 A6 1.88414 -0.00001 -0.00000 -0.00006 -0.00006 1.88408 A7 1.98039 0.00019 -0.00001 0.00006 0.00005 1.98044 A8 1.94400 -0.00064 0.00001 -0.00005 -0.00004 1.94396 A9 1.88820 0.00046 -0.00001 -0.00010 -0.00011 1.88809 A10 1.88635 0.00000 -0.00000 -0.00010 -0.00010 1.88624 A11 1.87667 -0.00000 0.00001 0.00012 0.00012 1.87679 A12 1.88494 0.00000 0.00000 0.00009 0.00009 1.88504 A13 1.99233 0.00002 0.00000 0.00014 0.00014 1.99247 A14 1.95419 0.00031 -0.00000 -0.00012 -0.00013 1.95406 A15 1.95454 -0.00033 0.00001 -0.00006 -0.00005 1.95449 A16 1.81974 0.00057 -0.00001 0.00002 0.00001 1.81975 A17 1.82161 -0.00058 0.00001 0.00008 0.00010 1.82171 A18 1.91216 0.00000 -0.00000 -0.00005 -0.00005 1.91211 A19 1.92622 -0.00001 0.00000 -0.00003 -0.00003 1.92619 A20 1.93922 -0.00001 -0.00000 -0.00005 -0.00005 1.93917 A21 1.95035 0.00001 0.00000 0.00009 0.00009 1.95045 A22 1.87917 0.00000 -0.00000 0.00000 -0.00000 1.87917 A23 1.88156 -0.00001 -0.00000 -0.00005 -0.00005 1.88150 A24 1.88473 0.00000 0.00000 0.00004 0.00004 1.88477 D1 3.12710 -0.00025 0.00001 0.00001 0.00003 3.12713 D2 0.99378 0.00008 0.00001 0.00014 0.00016 0.99393 D3 -1.07531 0.00017 0.00001 0.00012 0.00014 -1.07518 D4 -1.05728 -0.00025 0.00002 0.00001 0.00003 -1.05726 D5 3.09258 0.00008 0.00002 0.00014 0.00016 3.09273 D6 1.02349 0.00017 0.00001 0.00012 0.00014 1.02363 D7 1.04449 -0.00025 0.00001 -0.00002 -0.00000 1.04448 D8 -1.08884 0.00008 0.00002 0.00011 0.00013 -1.08871 D9 3.12526 0.00017 0.00001 0.00009 0.00010 3.12536 D10 1.00531 0.00158 0.00000 0.00000 -0.00000 1.00531 D11 -1.05707 0.00060 0.00002 -0.00003 -0.00002 -1.05709 D12 3.07038 0.00061 0.00002 0.00016 0.00018 3.07056 D13 -3.11287 0.00090 0.00000 -0.00010 -0.00010 -3.11296 D14 1.10793 -0.00009 0.00002 -0.00013 -0.00011 1.10782 D15 -1.04780 -0.00008 0.00002 0.00007 0.00009 -1.04771 D16 -1.08205 0.00090 0.00001 0.00002 0.00003 -1.08202 D17 3.13875 -0.00008 0.00003 -0.00002 0.00001 3.13876 D18 0.98301 -0.00007 0.00003 0.00018 0.00021 0.98323 D19 -1.01835 -0.00012 0.00001 -0.00018 -0.00016 -1.01851 D20 1.06492 -0.00013 0.00001 -0.00023 -0.00022 1.06471 D21 -3.11185 -0.00012 0.00001 -0.00015 -0.00014 -3.11199 D22 3.07812 0.00006 0.00002 -0.00014 -0.00013 3.07799 D23 -1.12180 0.00006 0.00002 -0.00019 -0.00018 -1.12198 D24 0.98461 0.00006 0.00002 -0.00012 -0.00010 0.98452 D25 1.05269 0.00006 0.00001 -0.00028 -0.00027 1.05243 D26 3.13596 0.00006 0.00001 -0.00033 -0.00032 3.13564 D27 -1.04081 0.00006 0.00001 -0.00025 -0.00024 -1.04105 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000371 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-1.065484D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5297 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0923 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0898 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5234 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5374 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0956 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9911 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0886 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0866 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0921 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0939 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0928 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.3588 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.5469 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.9827 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.1533 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.7067 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9533 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.468 -DE/DX = 0.0002 ! ! A8 A(1,2,5) 111.383 -DE/DX = -0.0006 ! ! A9 A(1,2,12) 108.1858 -DE/DX = 0.0005 ! ! A10 A(3,2,5) 108.0797 -DE/DX = 0.0 ! ! A11 A(3,2,12) 107.525 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.9993 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.1522 -DE/DX = 0.0 ! ! A14 A(2,3,13) 111.9668 -DE/DX = 0.0003 ! ! A15 A(2,3,14) 111.9868 -DE/DX = -0.0003 ! ! A16 A(4,3,13) 104.2636 -DE/DX = 0.0006 ! ! A17 A(4,3,14) 104.3705 -DE/DX = -0.0006 ! ! A18 A(13,3,14) 109.5586 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.3644 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.109 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.7471 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.6688 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.8052 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9871 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.1696 -DE/DX = -0.0003 ! ! D2 D(6,1,2,5) 56.9391 -DE/DX = 0.0001 ! ! D3 D(6,1,2,12) -61.6108 -DE/DX = 0.0002 ! ! D4 D(7,1,2,3) -60.5779 -DE/DX = -0.0003 ! ! D5 D(7,1,2,5) 177.1916 -DE/DX = 0.0001 ! ! D6 D(7,1,2,12) 58.6416 -DE/DX = 0.0002 ! ! D7 D(8,1,2,3) 59.8446 -DE/DX = -0.0003 ! ! D8 D(8,1,2,5) -62.3859 -DE/DX = 0.0001 ! ! D9 D(8,1,2,12) 179.0641 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 57.6003 -DE/DX = 0.0016 ! ! D11 D(1,2,3,13) -60.5658 -DE/DX = 0.0006 ! ! D12 D(1,2,3,14) 175.9198 -DE/DX = 0.0006 ! ! D13 D(5,2,3,4) -178.3541 -DE/DX = 0.0009 ! ! D14 D(5,2,3,13) 63.4799 -DE/DX = -0.0001 ! ! D15 D(5,2,3,14) -60.0345 -DE/DX = -0.0001 ! ! D16 D(12,2,3,4) -61.9969 -DE/DX = 0.0009 ! ! D17 D(12,2,3,13) 179.8371 -DE/DX = -0.0001 ! ! D18 D(12,2,3,14) 56.3226 -DE/DX = -0.0001 ! ! D19 D(1,2,5,9) -58.3469 -DE/DX = -0.0001 ! ! D20 D(1,2,5,10) 61.0155 -DE/DX = -0.0001 ! ! D21 D(1,2,5,11) -178.2958 -DE/DX = -0.0001 ! ! D22 D(3,2,5,9) 176.3631 -DE/DX = 0.0001 ! ! D23 D(3,2,5,10) -64.2744 -DE/DX = 0.0001 ! ! D24 D(3,2,5,11) 56.4142 -DE/DX = 0.0001 ! ! D25 D(12,2,5,9) 60.3148 -DE/DX = 0.0001 ! ! D26 D(12,2,5,10) 179.6772 -DE/DX = 0.0001 ! ! D27 D(12,2,5,11) -59.6341 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00816326 RMS(Int)= 0.00622986 Iteration 2 RMS(Cart)= 0.00007777 RMS(Int)= 0.00622966 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00622966 Iteration 1 RMS(Cart)= 0.00513825 RMS(Int)= 0.00391980 Iteration 2 RMS(Cart)= 0.00323377 RMS(Int)= 0.00435304 Iteration 3 RMS(Cart)= 0.00203485 RMS(Int)= 0.00498785 Iteration 4 RMS(Cart)= 0.00128030 RMS(Int)= 0.00548305 Iteration 5 RMS(Cart)= 0.00080550 RMS(Int)= 0.00582252 Iteration 6 RMS(Cart)= 0.00050676 RMS(Int)= 0.00604517 Iteration 7 RMS(Cart)= 0.00031881 RMS(Int)= 0.00618842 Iteration 8 RMS(Cart)= 0.00020056 RMS(Int)= 0.00627970 Iteration 9 RMS(Cart)= 0.00012617 RMS(Int)= 0.00633757 Iteration 10 RMS(Cart)= 0.00007937 RMS(Int)= 0.00637415 Iteration 11 RMS(Cart)= 0.00004993 RMS(Int)= 0.00639722 Iteration 12 RMS(Cart)= 0.00003141 RMS(Int)= 0.00641176 Iteration 13 RMS(Cart)= 0.00001976 RMS(Int)= 0.00642092 Iteration 14 RMS(Cart)= 0.00001243 RMS(Int)= 0.00642668 Iteration 15 RMS(Cart)= 0.00000782 RMS(Int)= 0.00643031 Iteration 16 RMS(Cart)= 0.00000492 RMS(Int)= 0.00643259 Iteration 17 RMS(Cart)= 0.00000309 RMS(Int)= 0.00643403 Iteration 18 RMS(Cart)= 0.00000195 RMS(Int)= 0.00643493 Iteration 19 RMS(Cart)= 0.00000122 RMS(Int)= 0.00643550 Iteration 20 RMS(Cart)= 0.00000077 RMS(Int)= 0.00643586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030875 -0.175356 -0.081118 2 6 0 0.068779 0.048480 1.428927 3 6 0 1.467441 -0.166981 1.992825 4 35 0 2.846320 1.058509 1.243418 5 6 0 -0.894098 -0.898178 2.164037 6 1 0 -1.059250 -0.030422 -0.419686 7 1 0 0.608232 0.515150 -0.631133 8 1 0 0.266577 -1.194817 -0.346852 9 1 0 -1.920501 -0.730083 1.830864 10 1 0 -0.647132 -1.944853 1.963515 11 1 0 -0.864760 -0.745744 3.245763 12 1 0 -0.225342 1.077886 1.661329 13 1 0 1.842326 -1.173011 1.812851 14 1 0 1.500392 0.048326 3.057375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529794 0.000000 3 C 2.558566 1.523371 0.000000 4 Br 3.399275 2.961301 1.991167 0.000000 5 C 2.511643 1.537427 2.478069 4.320520 0.000000 6 H 1.092332 2.167036 3.496144 4.382369 2.730549 7 H 1.089850 2.180054 2.844064 2.969548 3.473827 8 H 1.094711 2.176764 2.823581 3.776442 2.782036 9 H 2.744829 2.173695 3.438235 5.125108 1.092137 10 H 2.773341 2.184420 2.762807 4.662931 1.093952 11 H 3.476902 2.191616 2.709977 4.586592 1.092807 12 H 2.155123 1.095534 2.127228 3.100021 2.145875 13 H 2.844524 2.187443 1.088589 2.512358 2.772522 14 H 3.499279 2.168261 1.086604 2.474355 2.725345 6 7 8 9 10 6 H 0.000000 7 H 1.767160 0.000000 8 H 1.766051 1.766786 0.000000 9 H 2.509233 3.742529 3.121174 0.000000 10 H 3.084564 3.789427 2.595229 1.764860 0.000000 11 H 3.739656 4.334730 3.793213 1.765439 1.769006 12 H 2.500874 2.503378 3.072451 2.484161 3.066949 13 H 3.835215 3.216510 2.673532 3.788848 2.610716 14 H 4.318323 3.823475 3.828376 3.716552 3.127483 11 12 13 14 11 H 0.000000 12 H 2.498982 0.000000 13 H 3.092589 3.060188 0.000000 14 H 2.501995 2.446855 1.776914 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5287896 1.3711414 1.2161819 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 326.1294861848 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.56D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.034499 0.026143 0.012625 Rot= 0.999976 -0.002990 0.004897 -0.003987 Ang= -0.80 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) = -2732.04986333 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001492480 0.001135955 -0.000315405 2 6 -0.000975749 -0.001486210 -0.000453066 3 6 -0.000773285 0.001052618 0.001523471 4 35 -0.000329769 -0.000381288 -0.000879937 5 6 0.000065246 0.000268821 0.002279065 6 1 0.000154283 0.000115704 -0.000024437 7 1 0.000227085 0.000136607 -0.000497792 8 1 0.000009781 0.000130438 0.000343832 9 1 0.000080106 0.000044741 -0.000012672 10 1 0.000036065 0.000085502 0.000000333 11 1 -0.000209338 -0.000203151 0.000192333 12 1 0.000133871 -0.000126043 -0.001330319 13 1 0.000411189 0.000617095 -0.001247100 14 1 -0.000321965 -0.001390791 0.000421695 ------------------------------------------------------------------- Cartesian Forces: Max 0.002279065 RMS 0.000756943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002722314 RMS 0.000711943 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 18 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00243 0.00338 0.01728 0.04131 0.04582 Eigenvalues --- 0.04819 0.05249 0.05390 0.05482 0.05557 Eigenvalues --- 0.05622 0.11641 0.12663 0.12981 0.13567 Eigenvalues --- 0.14683 0.15659 0.15799 0.16268 0.17471 Eigenvalues --- 0.17796 0.19037 0.23701 0.27743 0.29428 Eigenvalues --- 0.31508 0.34121 0.34264 0.34355 0.34627 Eigenvalues --- 0.34704 0.34946 0.35064 0.35525 0.35562 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.03910137D-04 EMin= 2.43185045D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02188870 RMS(Int)= 0.00033042 Iteration 2 RMS(Cart)= 0.00034513 RMS(Int)= 0.00005652 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00005652 Iteration 1 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89089 0.00014 0.00000 0.00051 0.00051 2.89141 R2 2.06421 -0.00012 0.00000 -0.00020 -0.00020 2.06400 R3 2.05952 0.00047 0.00000 0.00070 0.00070 2.06022 R4 2.06870 -0.00020 0.00000 -0.00010 -0.00010 2.06860 R5 2.87875 -0.00098 0.00000 -0.00124 -0.00124 2.87752 R6 2.90532 0.00107 0.00000 0.00094 0.00094 2.90625 R7 2.07026 -0.00044 0.00000 -0.00087 -0.00087 2.06939 R8 3.76276 -0.00013 0.00000 -0.00104 -0.00104 3.76172 R9 2.05714 -0.00022 0.00000 -0.00014 -0.00014 2.05700 R10 2.05338 0.00013 0.00000 0.00012 0.00012 2.05351 R11 2.06384 -0.00006 0.00000 0.00013 0.00013 2.06397 R12 2.06727 -0.00007 0.00000 0.00012 0.00012 2.06739 R13 2.06511 0.00016 0.00000 -0.00023 -0.00023 2.06487 A1 1.92609 0.00007 0.00000 0.00142 0.00142 1.92751 A2 1.94685 0.00051 0.00000 -0.00006 -0.00006 1.94679 A3 1.93710 -0.00054 0.00000 -0.00082 -0.00082 1.93628 A4 1.88767 -0.00022 0.00000 -0.00063 -0.00063 1.88704 A5 1.87982 0.00019 0.00000 0.00013 0.00013 1.87995 A6 1.88408 -0.00001 0.00000 -0.00006 -0.00006 1.88402 A7 1.98723 -0.00176 0.00000 -0.01107 -0.01117 1.97606 A8 1.91886 0.00272 0.00000 0.02189 0.02195 1.94081 A9 1.90646 -0.00070 0.00000 -0.01447 -0.01454 1.89192 A10 1.88698 -0.00076 0.00000 -0.00031 -0.00026 1.88672 A11 1.87640 0.00102 0.00000 0.00298 0.00286 1.87926 A12 1.88494 -0.00053 0.00000 0.00120 0.00127 1.88621 A13 1.99264 -0.00153 0.00000 -0.00411 -0.00427 1.98836 A14 1.96676 -0.00027 0.00000 -0.01097 -0.01106 1.95570 A15 1.94171 0.00071 0.00000 0.01199 0.01197 1.95368 A16 1.84220 -0.00009 0.00000 -0.01687 -0.01708 1.82511 A17 1.79853 0.00131 0.00000 0.02071 0.02062 1.81916 A18 1.91203 -0.00004 0.00000 0.00067 0.00072 1.91275 A19 1.92619 -0.00016 0.00000 -0.00045 -0.00045 1.92574 A20 1.93917 -0.00015 0.00000 0.00025 0.00025 1.93942 A21 1.95044 0.00050 0.00000 0.00047 0.00047 1.95091 A22 1.87917 0.00008 0.00000 -0.00055 -0.00055 1.87862 A23 1.88151 -0.00013 0.00000 -0.00011 -0.00011 1.88140 A24 1.88477 -0.00015 0.00000 0.00036 0.00036 1.88513 D1 3.11723 0.00004 0.00000 0.01658 0.01651 3.13374 D2 0.99705 0.00023 0.00000 0.00847 0.00846 1.00550 D3 -1.06840 -0.00032 0.00000 0.00273 0.00282 -1.06558 D4 -1.06714 0.00015 0.00000 0.01670 0.01663 -1.05051 D5 3.09586 0.00034 0.00000 0.00860 0.00858 3.10444 D6 1.03041 -0.00021 0.00000 0.00286 0.00295 1.03336 D7 1.03460 0.00010 0.00000 0.01603 0.01596 1.05056 D8 -1.08559 0.00030 0.00000 0.00792 0.00791 -1.07768 D9 3.13216 -0.00026 0.00000 0.00218 0.00227 3.13443 D10 1.06814 -0.00159 0.00000 0.00000 0.00001 1.06815 D11 -1.03331 -0.00012 0.00000 0.03385 0.03377 -0.99953 D12 3.09460 -0.00042 0.00000 0.03202 0.03205 3.12665 D13 -3.07725 0.00016 0.00000 0.02043 0.02043 -3.05682 D14 1.10449 0.00164 0.00000 0.05428 0.05420 1.15869 D15 -1.05078 0.00134 0.00000 0.05245 0.05247 -0.99831 D16 -1.04625 -0.00031 0.00000 0.02323 0.02328 -1.02297 D17 3.13549 0.00116 0.00000 0.05708 0.05704 -3.09066 D18 0.98021 0.00086 0.00000 0.05525 0.05532 1.03553 D19 -1.02363 -0.00040 0.00000 0.00942 0.00942 -1.01421 D20 1.05958 -0.00049 0.00000 0.00860 0.00860 1.06819 D21 -3.11711 -0.00044 0.00000 0.00955 0.00955 -3.10755 D22 3.08049 0.00053 0.00000 0.00918 0.00914 3.08963 D23 -1.11948 0.00044 0.00000 0.00836 0.00833 -1.11116 D24 0.98701 0.00049 0.00000 0.00931 0.00928 0.99628 D25 1.05504 0.00001 0.00000 0.00522 0.00526 1.06030 D26 3.13826 -0.00009 0.00000 0.00440 0.00444 -3.14049 D27 -1.03843 -0.00004 0.00000 0.00535 0.00539 -1.03305 Item Value Threshold Converged? Maximum Force 0.002088 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.086391 0.001800 NO RMS Displacement 0.021936 0.001200 NO Predicted change in Energy=-2.055059D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020907 -0.174682 -0.083308 2 6 0 0.061974 0.042243 1.429034 3 6 0 1.461965 -0.167962 1.989840 4 35 0 2.825594 1.075577 1.243724 5 6 0 -0.898926 -0.895621 2.178892 6 1 0 -1.043320 -0.020543 -0.435253 7 1 0 0.630666 0.513140 -0.622690 8 1 0 0.272400 -1.195348 -0.348797 9 1 0 -1.925293 -0.736736 1.840893 10 1 0 -0.648435 -1.944783 1.996182 11 1 0 -0.872431 -0.724915 3.257834 12 1 0 -0.231869 1.074442 1.646774 13 1 0 1.846507 -1.161639 1.767135 14 1 0 1.500184 0.005733 3.061856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530066 0.000000 3 C 2.548901 1.522717 0.000000 4 Br 3.380344 2.956301 1.990618 0.000000 5 C 2.531447 1.537923 2.477708 4.316505 0.000000 6 H 1.092224 2.168221 3.489880 4.357630 2.760501 7 H 1.090219 2.180533 2.824937 2.935566 3.489000 8 H 1.094656 2.176371 2.817767 3.769884 2.801973 9 H 2.764985 2.173859 3.437907 5.119767 1.092207 10 H 2.802022 2.185088 2.758791 4.664510 1.094015 11 H 3.491572 2.192294 2.714298 4.579717 1.092683 12 H 2.144295 1.095075 2.128459 3.083915 2.146920 13 H 2.808106 2.179037 1.088515 2.497540 2.788855 14 H 3.498331 2.176210 1.086668 2.491361 2.710682 6 7 8 9 10 6 H 0.000000 7 H 1.766969 0.000000 8 H 1.766001 1.767003 0.000000 9 H 2.543943 3.763556 3.136068 0.000000 10 H 3.125781 3.812607 2.628406 1.764613 0.000000 11 H 3.763540 4.341721 3.813100 1.765326 1.769186 12 H 2.488430 2.491885 3.064072 2.487113 3.067790 13 H 3.808374 3.161395 2.637445 3.796374 2.624979 14 H 4.324335 3.819607 3.818717 3.711590 3.091398 11 12 13 14 11 H 0.000000 12 H 2.498703 0.000000 13 H 3.131380 3.055192 0.000000 14 H 2.490293 2.478831 1.777358 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.4872778 1.3783551 1.2213328 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 326.4977175589 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.67D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.015586 -0.004357 0.001731 Rot= 0.999995 0.000478 0.000107 -0.003079 Ang= 0.36 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.05007355 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009011 -0.000781096 0.000148250 2 6 0.000037026 0.001184160 0.000054400 3 6 0.000070493 -0.001104511 -0.000590620 4 35 -0.000139225 0.000484449 0.000387376 5 6 -0.000111707 0.000107382 -0.000113763 6 1 -0.000020361 0.000022003 -0.000028250 7 1 -0.000012359 0.000009747 0.000030372 8 1 -0.000019208 -0.000012678 0.000067366 9 1 0.000015267 -0.000036316 -0.000007969 10 1 0.000009546 0.000028197 0.000028426 11 1 0.000056296 0.000027783 0.000025902 12 1 -0.000021057 0.000070404 0.000037780 13 1 0.000098910 0.000039228 -0.000022212 14 1 0.000045389 -0.000038751 -0.000017059 ------------------------------------------------------------------- Cartesian Forces: Max 0.001184160 RMS 0.000312132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000782512 RMS 0.000175234 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 18 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.10D-04 DEPred=-2.06D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 1.0163D+00 4.0885D-01 Trust test= 1.02D+00 RLast= 1.36D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00338 0.01712 0.04125 0.04578 Eigenvalues --- 0.04846 0.05199 0.05384 0.05483 0.05548 Eigenvalues --- 0.05624 0.11627 0.12657 0.12919 0.13587 Eigenvalues --- 0.14671 0.15586 0.15783 0.16273 0.17493 Eigenvalues --- 0.17830 0.19101 0.23479 0.27752 0.29505 Eigenvalues --- 0.31412 0.34141 0.34265 0.34355 0.34633 Eigenvalues --- 0.34702 0.34945 0.35062 0.35520 0.35571 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.95006825D-06 EMin= 2.42510281D-03 Quartic linear search produced a step of 0.04197. Iteration 1 RMS(Cart)= 0.00237849 RMS(Int)= 0.00000408 Iteration 2 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000249 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89141 -0.00010 0.00002 -0.00022 -0.00020 2.89120 R2 2.06400 0.00003 -0.00001 0.00010 0.00009 2.06410 R3 2.06022 -0.00002 0.00003 -0.00012 -0.00009 2.06012 R4 2.06860 -0.00001 -0.00000 -0.00002 -0.00003 2.06858 R5 2.87752 0.00007 -0.00005 0.00050 0.00045 2.87796 R6 2.90625 -0.00009 0.00004 -0.00053 -0.00049 2.90577 R7 2.06939 0.00008 -0.00004 0.00027 0.00024 2.06963 R8 3.76172 0.00006 -0.00004 0.00064 0.00060 3.76232 R9 2.05700 0.00000 -0.00001 0.00002 0.00001 2.05701 R10 2.05351 -0.00002 0.00001 -0.00008 -0.00007 2.05343 R11 2.06397 -0.00002 0.00001 -0.00010 -0.00009 2.06388 R12 2.06739 -0.00003 0.00001 -0.00008 -0.00008 2.06731 R13 2.06487 0.00003 -0.00001 0.00009 0.00008 2.06496 A1 1.92751 0.00004 0.00006 0.00018 0.00024 1.92774 A2 1.94679 -0.00003 -0.00000 -0.00014 -0.00015 1.94664 A3 1.93628 -0.00009 -0.00003 -0.00050 -0.00053 1.93575 A4 1.88704 -0.00001 -0.00003 -0.00007 -0.00010 1.88694 A5 1.87995 0.00002 0.00001 0.00008 0.00009 1.88004 A6 1.88402 0.00006 -0.00000 0.00048 0.00047 1.88450 A7 1.97606 -0.00012 -0.00047 -0.00072 -0.00119 1.97486 A8 1.94081 -0.00026 0.00092 0.00003 0.00095 1.94176 A9 1.89192 0.00030 -0.00061 0.00036 -0.00025 1.89167 A10 1.88672 0.00016 -0.00001 0.00115 0.00115 1.88786 A11 1.87926 0.00001 0.00012 -0.00048 -0.00036 1.87890 A12 1.88621 -0.00009 0.00005 -0.00037 -0.00032 1.88589 A13 1.98836 -0.00027 -0.00018 -0.00106 -0.00124 1.98712 A14 1.95570 0.00030 -0.00046 0.00094 0.00047 1.95617 A15 1.95368 -0.00006 0.00050 0.00062 0.00112 1.95480 A16 1.82511 0.00031 -0.00072 -0.00024 -0.00097 1.82415 A17 1.81916 -0.00023 0.00087 -0.00040 0.00047 1.81962 A18 1.91275 -0.00007 0.00003 -0.00001 0.00002 1.91277 A19 1.92574 0.00004 -0.00002 0.00032 0.00030 1.92604 A20 1.93942 0.00001 0.00001 0.00005 0.00006 1.93948 A21 1.95091 -0.00009 0.00002 -0.00074 -0.00072 1.95019 A22 1.87862 -0.00001 -0.00002 0.00011 0.00009 1.87871 A23 1.88140 0.00004 -0.00000 0.00045 0.00044 1.88184 A24 1.88513 0.00002 0.00001 -0.00016 -0.00014 1.88498 D1 3.13374 -0.00007 0.00069 0.00292 0.00361 3.13735 D2 1.00550 0.00001 0.00035 0.00191 0.00226 1.00776 D3 -1.06558 0.00008 0.00012 0.00212 0.00224 -1.06334 D4 -1.05051 -0.00006 0.00070 0.00285 0.00355 -1.04696 D5 3.10444 0.00001 0.00036 0.00184 0.00220 3.10664 D6 1.03336 0.00008 0.00012 0.00205 0.00218 1.03554 D7 1.05056 -0.00006 0.00067 0.00302 0.00369 1.05425 D8 -1.07768 0.00001 0.00033 0.00201 0.00234 -1.07534 D9 3.13443 0.00008 0.00010 0.00222 0.00232 3.13675 D10 1.06815 0.00078 0.00000 0.00000 -0.00000 1.06815 D11 -0.99953 0.00035 0.00142 0.00037 0.00178 -0.99775 D12 3.12665 0.00026 0.00134 -0.00080 0.00055 3.12720 D13 -3.05682 0.00048 0.00086 0.00040 0.00125 -3.05557 D14 1.15869 0.00005 0.00227 0.00077 0.00304 1.16172 D15 -0.99831 -0.00004 0.00220 -0.00040 0.00180 -0.99651 D16 -1.02297 0.00047 0.00098 0.00031 0.00129 -1.02169 D17 -3.09066 0.00004 0.00239 0.00068 0.00307 -3.08758 D18 1.03553 -0.00005 0.00232 -0.00049 0.00183 1.03737 D19 -1.01421 -0.00012 0.00040 0.00277 0.00317 -1.01104 D20 1.06819 -0.00010 0.00036 0.00315 0.00351 1.07170 D21 -3.10755 -0.00013 0.00040 0.00248 0.00288 -3.10467 D22 3.08963 0.00010 0.00038 0.00285 0.00323 3.09286 D23 -1.11116 0.00011 0.00035 0.00323 0.00358 -1.10758 D24 0.99628 0.00008 0.00039 0.00256 0.00294 0.99923 D25 1.06030 0.00004 0.00022 0.00300 0.00322 1.06352 D26 -3.14049 0.00006 0.00019 0.00338 0.00357 -3.13692 D27 -1.03305 0.00002 0.00023 0.00271 0.00293 -1.03011 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.006269 0.001800 NO RMS Displacement 0.002379 0.001200 NO Predicted change in Energy=-1.310070D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020355 -0.174528 -0.082887 2 6 0 0.061476 0.041387 1.429548 3 6 0 1.462137 -0.168520 1.989434 4 35 0 2.823051 1.077816 1.242181 5 6 0 -0.899902 -0.895704 2.179234 6 1 0 -1.041924 -0.017424 -0.436121 7 1 0 0.633679 0.511830 -0.621051 8 1 0 0.270422 -1.196001 -0.348000 9 1 0 -1.925787 -0.738720 1.839045 10 1 0 -0.647891 -1.944974 1.999499 11 1 0 -0.875016 -0.722398 3.257845 12 1 0 -0.232033 1.073775 1.647468 13 1 0 1.848307 -1.161020 1.764279 14 1 0 1.501945 0.003387 3.061641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529959 0.000000 3 C 2.548006 1.522952 0.000000 4 Br 3.377741 2.955603 1.990936 0.000000 5 C 2.531973 1.537665 2.478719 4.316622 0.000000 6 H 1.092272 2.168334 3.489480 4.353652 2.762540 7 H 1.090169 2.180295 2.822029 2.930073 3.489214 8 H 1.094643 2.175883 2.817712 3.770257 2.801205 9 H 2.764562 2.173814 3.438862 5.119327 1.092159 10 H 2.804391 2.184874 2.758280 4.664572 1.093975 11 H 3.491574 2.191587 2.716235 4.580324 1.092728 12 H 2.144107 1.095200 2.128486 3.081853 2.146549 13 H 2.806615 2.179585 1.088521 2.497018 2.791994 14 H 3.498158 2.177182 1.086630 2.492018 2.712172 6 7 8 9 10 6 H 0.000000 7 H 1.766905 0.000000 8 H 1.766086 1.767257 0.000000 9 H 2.545164 3.763882 3.132987 0.000000 10 H 3.130967 3.813867 2.629641 1.764599 0.000000 11 H 3.764336 4.341118 3.812932 1.765610 1.769099 12 H 2.487565 2.492271 3.063697 2.488100 3.067525 13 H 3.808281 3.156508 2.636791 3.798382 2.626960 14 H 4.325048 3.817672 3.818486 3.714136 3.089669 11 12 13 14 11 H 0.000000 12 H 2.496593 0.000000 13 H 3.136816 3.055449 0.000000 14 H 2.493031 2.480383 1.777346 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.4882689 1.3789121 1.2218914 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 326.5370833218 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.68D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.002708 -0.000672 -0.000334 Rot= 1.000000 0.000071 -0.000158 -0.000397 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.05007500 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167340 -0.000862353 0.000143419 2 6 0.000183240 0.001444019 0.000064770 3 6 0.000081078 -0.001090675 -0.000729136 4 35 -0.000124021 0.000477056 0.000497246 5 6 0.000010601 0.000041095 -0.000030448 6 1 -0.000002950 -0.000003786 -0.000009410 7 1 -0.000005516 -0.000003642 0.000009929 8 1 -0.000005785 -0.000008370 0.000004425 9 1 -0.000002745 -0.000011120 -0.000000023 10 1 -0.000006354 -0.000012352 0.000009976 11 1 0.000006508 -0.000000443 0.000004038 12 1 0.000005023 0.000012622 0.000030863 13 1 0.000020033 0.000009889 0.000005498 14 1 0.000008228 0.000008061 -0.000001146 ------------------------------------------------------------------- Cartesian Forces: Max 0.001444019 RMS 0.000349781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000894766 RMS 0.000184117 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 18 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.45D-06 DEPred=-1.31D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-02 DXNew= 1.0163D+00 4.3110D-02 Trust test= 1.11D+00 RLast= 1.44D-02 DXMaxT set to 6.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00236 0.00338 0.01773 0.04121 0.04493 Eigenvalues --- 0.04840 0.05110 0.05391 0.05483 0.05546 Eigenvalues --- 0.05623 0.11465 0.12527 0.12814 0.13579 Eigenvalues --- 0.14609 0.15376 0.15852 0.16215 0.17493 Eigenvalues --- 0.17840 0.19002 0.23259 0.27773 0.29485 Eigenvalues --- 0.31082 0.34094 0.34268 0.34358 0.34638 Eigenvalues --- 0.34702 0.34967 0.35063 0.35535 0.35568 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.93269340D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13015 -0.13015 Iteration 1 RMS(Cart)= 0.00031754 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89120 -0.00001 -0.00003 -0.00001 -0.00004 2.89117 R2 2.06410 0.00000 0.00001 0.00000 0.00002 2.06411 R3 2.06012 -0.00001 -0.00001 -0.00003 -0.00004 2.06008 R4 2.06858 0.00001 -0.00000 0.00002 0.00001 2.06859 R5 2.87796 -0.00001 0.00006 -0.00009 -0.00004 2.87793 R6 2.90577 -0.00002 -0.00006 -0.00003 -0.00009 2.90567 R7 2.06963 0.00002 0.00003 0.00002 0.00006 2.06968 R8 3.76232 0.00003 0.00008 0.00019 0.00027 3.76259 R9 2.05701 -0.00000 0.00000 -0.00001 -0.00001 2.05699 R10 2.05343 0.00000 -0.00001 0.00001 -0.00000 2.05343 R11 2.06388 0.00000 -0.00001 0.00001 -0.00001 2.06388 R12 2.06731 0.00001 -0.00001 0.00004 0.00003 2.06734 R13 2.06496 0.00000 0.00001 0.00001 0.00002 2.06497 A1 1.92774 0.00002 0.00003 0.00006 0.00010 1.92784 A2 1.94664 -0.00001 -0.00002 -0.00001 -0.00003 1.94661 A3 1.93575 -0.00001 -0.00007 -0.00002 -0.00009 1.93565 A4 1.88694 -0.00000 -0.00001 0.00002 0.00000 1.88694 A5 1.88004 -0.00001 0.00001 -0.00006 -0.00005 1.87999 A6 1.88450 0.00001 0.00006 0.00001 0.00008 1.88457 A7 1.97486 0.00008 -0.00016 0.00008 -0.00008 1.97479 A8 1.94176 -0.00036 0.00012 -0.00004 0.00008 1.94185 A9 1.89167 0.00028 -0.00003 0.00021 0.00018 1.89185 A10 1.88786 0.00003 0.00015 -0.00003 0.00012 1.88798 A11 1.87890 -0.00001 -0.00005 -0.00017 -0.00022 1.87868 A12 1.88589 -0.00001 -0.00004 -0.00006 -0.00010 1.88579 A13 1.98712 -0.00003 -0.00016 -0.00005 -0.00022 1.98691 A14 1.95617 0.00022 0.00006 0.00023 0.00029 1.95647 A15 1.95480 -0.00017 0.00015 -0.00005 0.00010 1.95490 A16 1.82415 0.00032 -0.00013 0.00000 -0.00012 1.82402 A17 1.81962 -0.00032 0.00006 -0.00018 -0.00012 1.81950 A18 1.91277 -0.00001 0.00000 0.00003 0.00003 1.91280 A19 1.92604 0.00001 0.00004 0.00004 0.00008 1.92612 A20 1.93948 0.00002 0.00001 0.00011 0.00012 1.93961 A21 1.95019 -0.00001 -0.00009 -0.00000 -0.00009 1.95009 A22 1.87871 -0.00001 0.00001 -0.00007 -0.00006 1.87865 A23 1.88184 0.00000 0.00006 -0.00002 0.00004 1.88188 A24 1.88498 -0.00001 -0.00002 -0.00008 -0.00010 1.88489 D1 3.13735 -0.00013 0.00047 -0.00001 0.00046 3.13781 D2 1.00776 0.00004 0.00029 0.00001 0.00030 1.00806 D3 -1.06334 0.00009 0.00029 -0.00003 0.00026 -1.06307 D4 -1.04696 -0.00013 0.00046 0.00005 0.00051 -1.04645 D5 3.10664 0.00004 0.00029 0.00007 0.00035 3.10699 D6 1.03554 0.00009 0.00028 0.00003 0.00031 1.03585 D7 1.05425 -0.00013 0.00048 0.00004 0.00052 1.05477 D8 -1.07534 0.00004 0.00030 0.00006 0.00036 -1.07498 D9 3.13675 0.00009 0.00030 0.00002 0.00033 3.13707 D10 1.06815 0.00089 -0.00000 0.00000 -0.00000 1.06814 D11 -0.99775 0.00035 0.00023 -0.00013 0.00010 -0.99765 D12 3.12720 0.00033 0.00007 -0.00031 -0.00024 3.12696 D13 -3.05557 0.00051 0.00016 -0.00002 0.00014 -3.05543 D14 1.16172 -0.00004 0.00040 -0.00016 0.00024 1.16196 D15 -0.99651 -0.00005 0.00023 -0.00033 -0.00010 -0.99661 D16 -1.02169 0.00051 0.00017 -0.00020 -0.00003 -1.02172 D17 -3.08758 -0.00004 0.00040 -0.00034 0.00006 -3.08752 D18 1.03737 -0.00006 0.00024 -0.00051 -0.00027 1.03710 D19 -1.01104 -0.00008 0.00041 0.00005 0.00046 -1.01058 D20 1.07170 -0.00008 0.00046 0.00007 0.00052 1.07222 D21 -3.10467 -0.00008 0.00037 0.00005 0.00042 -3.10425 D22 3.09286 0.00004 0.00042 0.00000 0.00042 3.09329 D23 -1.10758 0.00004 0.00047 0.00002 0.00048 -1.10710 D24 0.99923 0.00004 0.00038 -0.00000 0.00038 0.99961 D25 1.06352 0.00005 0.00042 0.00025 0.00067 1.06419 D26 -3.13692 0.00005 0.00046 0.00027 0.00073 -3.13619 D27 -1.03011 0.00004 0.00038 0.00025 0.00063 -1.02948 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000880 0.001800 YES RMS Displacement 0.000318 0.001200 YES Predicted change in Energy=-3.567962D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.53 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0923 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.523 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5377 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0952 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9909 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0885 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0866 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0922 -DE/DX = 0.0 ! ! R12 R(5,10) 1.094 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0927 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.4515 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.5343 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.91 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.1138 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.7183 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9737 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.1513 -DE/DX = 0.0001 ! ! A8 A(1,2,5) 111.2549 -DE/DX = -0.0004 ! ! A9 A(1,2,12) 108.3846 -DE/DX = 0.0003 ! ! A10 A(3,2,5) 108.1666 -DE/DX = 0.0 ! ! A11 A(3,2,12) 107.6529 -DE/DX = 0.0 ! ! A12 A(5,2,12) 108.0535 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.8537 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.0803 -DE/DX = 0.0002 ! ! A15 A(2,3,14) 112.0021 -DE/DX = -0.0002 ! ! A16 A(4,3,13) 104.5158 -DE/DX = 0.0003 ! ! A17 A(4,3,14) 104.2568 -DE/DX = -0.0003 ! ! A18 A(13,3,14) 109.5937 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.354 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.1242 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.7376 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.6422 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.8216 -DE/DX = 0.0 ! ! A24 A(10,5,11) 108.0017 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.7568 -DE/DX = -0.0001 ! ! D2 D(6,1,2,5) 57.7404 -DE/DX = 0.0 ! ! D3 D(6,1,2,12) -60.9247 -DE/DX = 0.0001 ! ! D4 D(7,1,2,3) -59.9864 -DE/DX = -0.0001 ! ! D5 D(7,1,2,5) 177.9972 -DE/DX = 0.0 ! ! D6 D(7,1,2,12) 59.332 -DE/DX = 0.0001 ! ! D7 D(8,1,2,3) 60.4038 -DE/DX = -0.0001 ! ! D8 D(8,1,2,5) -61.6126 -DE/DX = 0.0 ! ! D9 D(8,1,2,12) 179.7223 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) 61.2002 -DE/DX = 0.0009 ! ! D11 D(1,2,3,13) -57.1669 -DE/DX = 0.0003 ! ! D12 D(1,2,3,14) 179.1754 -DE/DX = 0.0003 ! ! D13 D(5,2,3,4) -175.071 -DE/DX = 0.0005 ! ! D14 D(5,2,3,13) 66.5619 -DE/DX = 0.0 ! ! D15 D(5,2,3,14) -57.0958 -DE/DX = -0.0001 ! ! D16 D(12,2,3,4) -58.5384 -DE/DX = 0.0005 ! ! D17 D(12,2,3,13) -176.9055 -DE/DX = 0.0 ! ! D18 D(12,2,3,14) 59.4367 -DE/DX = -0.0001 ! ! D19 D(1,2,5,9) -57.9283 -DE/DX = -0.0001 ! ! D20 D(1,2,5,10) 61.4039 -DE/DX = -0.0001 ! ! D21 D(1,2,5,11) -177.8847 -DE/DX = -0.0001 ! ! D22 D(3,2,5,9) 177.208 -DE/DX = 0.0 ! ! D23 D(3,2,5,10) -63.4598 -DE/DX = 0.0 ! ! D24 D(3,2,5,11) 57.2516 -DE/DX = 0.0 ! ! D25 D(12,2,5,9) 60.9353 -DE/DX = 0.0 ! ! D26 D(12,2,5,10) -179.7324 -DE/DX = 0.0 ! ! D27 D(12,2,5,11) -59.0211 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00821175 RMS(Int)= 0.00623173 Iteration 2 RMS(Cart)= 0.00007683 RMS(Int)= 0.00623152 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00623152 Iteration 1 RMS(Cart)= 0.00517143 RMS(Int)= 0.00392328 Iteration 2 RMS(Cart)= 0.00325639 RMS(Int)= 0.00435674 Iteration 3 RMS(Cart)= 0.00205021 RMS(Int)= 0.00499232 Iteration 4 RMS(Cart)= 0.00129069 RMS(Int)= 0.00548848 Iteration 5 RMS(Cart)= 0.00081250 RMS(Int)= 0.00582882 Iteration 6 RMS(Cart)= 0.00051146 RMS(Int)= 0.00605218 Iteration 7 RMS(Cart)= 0.00032195 RMS(Int)= 0.00619598 Iteration 8 RMS(Cart)= 0.00020265 RMS(Int)= 0.00628767 Iteration 9 RMS(Cart)= 0.00012756 RMS(Int)= 0.00634583 Iteration 10 RMS(Cart)= 0.00008030 RMS(Int)= 0.00638261 Iteration 11 RMS(Cart)= 0.00005054 RMS(Int)= 0.00640583 Iteration 12 RMS(Cart)= 0.00003181 RMS(Int)= 0.00642047 Iteration 13 RMS(Cart)= 0.00002003 RMS(Int)= 0.00642969 Iteration 14 RMS(Cart)= 0.00001260 RMS(Int)= 0.00643550 Iteration 15 RMS(Cart)= 0.00000793 RMS(Int)= 0.00643916 Iteration 16 RMS(Cart)= 0.00000499 RMS(Int)= 0.00644147 Iteration 17 RMS(Cart)= 0.00000314 RMS(Int)= 0.00644292 Iteration 18 RMS(Cart)= 0.00000198 RMS(Int)= 0.00644383 Iteration 19 RMS(Cart)= 0.00000125 RMS(Int)= 0.00644441 Iteration 20 RMS(Cart)= 0.00000078 RMS(Int)= 0.00644477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032267 -0.186437 -0.081181 2 6 0 0.071164 0.049548 1.426933 3 6 0 1.471355 -0.173749 1.982763 4 35 0 2.825929 1.112699 1.293548 5 6 0 -0.895621 -0.888148 2.168769 6 1 0 -1.057186 -0.026325 -0.423229 7 1 0 0.619811 0.487384 -0.637264 8 1 0 0.247216 -1.213718 -0.335866 9 1 0 -1.920411 -0.723479 1.828918 10 1 0 -0.648852 -1.937380 1.981584 11 1 0 -0.870732 -0.722943 3.248662 12 1 0 -0.215329 1.081732 1.655096 13 1 0 1.862022 -1.164443 1.757443 14 1 0 1.501012 -0.005835 3.055936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529966 0.000000 3 C 2.553606 1.522939 0.000000 4 Br 3.427378 2.955810 1.991190 0.000000 5 C 2.509991 1.537618 2.479423 4.315013 0.000000 6 H 1.092287 2.168416 3.493429 4.395825 2.736293 7 H 1.090169 2.180281 2.833154 2.997668 3.473103 8 H 1.094660 2.175844 2.820655 3.836270 2.772232 9 H 2.738974 2.173829 3.439469 5.117217 1.092158 10 H 2.775064 2.184936 2.757838 4.674450 1.093993 11 H 3.475445 2.191485 2.718361 4.566985 1.092740 12 H 2.157874 1.095235 2.128027 3.062829 2.146413 13 H 2.815203 2.188649 1.088515 2.515888 2.801808 14 H 3.496436 2.168221 1.086635 2.472354 2.703589 6 7 8 9 10 6 H 0.000000 7 H 1.766925 0.000000 8 H 1.766068 1.767318 0.000000 9 H 2.510646 3.741787 3.102455 0.000000 10 H 3.098708 3.787789 2.587895 1.764576 0.000000 11 H 3.742035 4.334401 3.786754 1.765645 1.769061 12 H 2.501190 2.511100 3.073592 2.489238 3.067503 13 H 3.817384 3.163265 2.644233 3.808722 2.636695 14 H 4.318493 3.828774 3.812520 3.704960 3.083344 11 12 13 14 11 H 0.000000 12 H 2.495167 0.000000 13 H 3.144297 3.061236 0.000000 14 H 2.485268 2.467991 1.777297 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5016772 1.3668166 1.2148048 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 325.9293337598 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.62D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.034514 0.027157 0.013366 Rot= 0.999975 -0.003207 0.004958 -0.003819 Ang= -0.81 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04995680 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001619092 0.001827309 -0.000455028 2 6 -0.001174144 -0.002622467 -0.000550644 3 6 -0.000892024 0.001754041 0.002196106 4 35 -0.000120385 -0.000685182 -0.001288401 5 6 0.000071577 0.000312596 0.002278424 6 1 0.000147557 0.000108877 -0.000025128 7 1 0.000208708 0.000121930 -0.000502821 8 1 0.000013366 0.000143604 0.000337561 9 1 0.000075053 0.000040116 -0.000012073 10 1 0.000036495 0.000079737 0.000004937 11 1 -0.000209368 -0.000204420 0.000197414 12 1 0.000110061 -0.000143159 -0.001325470 13 1 0.000415762 0.000690799 -0.001211634 14 1 -0.000301750 -0.001423782 0.000356757 ------------------------------------------------------------------- Cartesian Forces: Max 0.002622467 RMS 0.000946585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002978057 RMS 0.000771545 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 19 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00338 0.01774 0.04155 0.04488 Eigenvalues --- 0.04819 0.05148 0.05397 0.05484 0.05548 Eigenvalues --- 0.05623 0.11469 0.12520 0.12819 0.13597 Eigenvalues --- 0.14614 0.15381 0.15858 0.16212 0.17475 Eigenvalues --- 0.17850 0.18988 0.23273 0.27757 0.29499 Eigenvalues --- 0.31061 0.34094 0.34268 0.34359 0.34636 Eigenvalues --- 0.34703 0.34966 0.35063 0.35534 0.35569 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.91641770D-04 EMin= 2.36510254D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02215820 RMS(Int)= 0.00032634 Iteration 2 RMS(Cart)= 0.00034041 RMS(Int)= 0.00005209 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00005209 Iteration 1 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000296 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000376 Iteration 4 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89122 0.00016 0.00000 0.00017 0.00017 2.89139 R2 2.06412 -0.00011 0.00000 -0.00005 -0.00005 2.06408 R3 2.06012 0.00046 0.00000 0.00040 0.00040 2.06052 R4 2.06861 -0.00021 0.00000 -0.00004 -0.00004 2.06856 R5 2.87794 -0.00086 0.00000 -0.00116 -0.00116 2.87678 R6 2.90568 0.00107 0.00000 0.00025 0.00025 2.90592 R7 2.06969 -0.00044 0.00000 -0.00042 -0.00042 2.06928 R8 3.76280 -0.00008 0.00000 0.00132 0.00132 3.76412 R9 2.05700 -0.00023 0.00000 -0.00023 -0.00023 2.05676 R10 2.05344 0.00012 0.00000 0.00009 0.00009 2.05353 R11 2.06388 -0.00006 0.00000 0.00009 0.00009 2.06398 R12 2.06735 -0.00007 0.00000 0.00032 0.00032 2.06767 R13 2.06498 0.00016 0.00000 -0.00008 -0.00008 2.06490 A1 1.92783 0.00006 0.00000 0.00211 0.00211 1.92994 A2 1.94661 0.00052 0.00000 -0.00012 -0.00012 1.94649 A3 1.93566 -0.00053 0.00000 -0.00153 -0.00153 1.93414 A4 1.88695 -0.00023 0.00000 -0.00069 -0.00069 1.88626 A5 1.87997 0.00019 0.00000 -0.00027 -0.00027 1.87970 A6 1.88457 -0.00002 0.00000 0.00048 0.00048 1.88505 A7 1.98155 -0.00174 0.00000 -0.01118 -0.01129 1.97025 A8 1.91665 0.00298 0.00000 0.02225 0.02230 1.93895 A9 1.91031 -0.00092 0.00000 -0.01275 -0.01283 1.89748 A10 1.88870 -0.00081 0.00000 0.00040 0.00045 1.88916 A11 1.87826 0.00102 0.00000 0.00134 0.00122 1.87949 A12 1.88573 -0.00052 0.00000 0.00008 0.00014 1.88587 A13 1.98712 -0.00132 0.00000 -0.00509 -0.00524 1.98188 A14 1.96912 -0.00043 0.00000 -0.00852 -0.00862 1.96050 A15 1.94216 0.00082 0.00000 0.01235 0.01233 1.95449 A16 1.84648 -0.00043 0.00000 -0.01765 -0.01786 1.82862 A17 1.79614 0.00151 0.00000 0.01924 0.01918 1.81532 A18 1.91270 -0.00004 0.00000 0.00086 0.00089 1.91359 A19 1.92612 -0.00016 0.00000 0.00023 0.00023 1.92635 A20 1.93961 -0.00014 0.00000 0.00123 0.00123 1.94084 A21 1.95009 0.00050 0.00000 -0.00026 -0.00026 1.94983 A22 1.87865 0.00008 0.00000 -0.00099 -0.00099 1.87767 A23 1.88188 -0.00014 0.00000 0.00020 0.00020 1.88208 A24 1.88489 -0.00015 0.00000 -0.00048 -0.00048 1.88441 D1 3.12798 0.00013 0.00000 0.01716 0.01709 -3.13812 D2 1.01111 0.00020 0.00000 0.00810 0.00809 1.01920 D3 -1.05629 -0.00039 0.00000 0.00240 0.00247 -1.05382 D4 -1.05627 0.00023 0.00000 0.01763 0.01756 -1.03871 D5 3.11005 0.00030 0.00000 0.00858 0.00856 3.11861 D6 1.04264 -0.00028 0.00000 0.00287 0.00294 1.04558 D7 1.04495 0.00019 0.00000 0.01711 0.01705 1.06200 D8 -1.07191 0.00026 0.00000 0.00806 0.00805 -1.06386 D9 -3.13932 -0.00032 0.00000 0.00235 0.00243 -3.13689 D10 1.13097 -0.00228 0.00000 0.00000 0.00001 1.13098 D11 -0.97382 -0.00040 0.00000 0.03372 0.03365 -0.94017 D12 -3.13207 -0.00066 0.00000 0.02952 0.02954 -3.10253 D13 -3.01978 -0.00022 0.00000 0.02127 0.02127 -2.99851 D14 1.15861 0.00166 0.00000 0.05499 0.05491 1.21353 D15 -0.99964 0.00140 0.00000 0.05079 0.05080 -0.94883 D16 -0.98599 -0.00072 0.00000 0.02227 0.02231 -0.96368 D17 -3.09078 0.00116 0.00000 0.05599 0.05596 -3.03483 D18 1.03416 0.00090 0.00000 0.05180 0.05184 1.08600 D19 -1.01570 -0.00031 0.00000 0.01152 0.01152 -1.00418 D20 1.06710 -0.00040 0.00000 0.01122 0.01123 1.07833 D21 -3.10938 -0.00035 0.00000 0.01128 0.01129 -3.09809 D22 3.09577 0.00048 0.00000 0.01079 0.01075 3.10652 D23 -1.10461 0.00038 0.00000 0.01050 0.01046 -1.09415 D24 1.00210 0.00043 0.00000 0.01056 0.01051 1.01261 D25 1.06682 -0.00002 0.00000 0.00896 0.00900 1.07582 D26 -3.13356 -0.00011 0.00000 0.00867 0.00871 -3.12486 D27 -1.02685 -0.00007 0.00000 0.00873 0.00876 -1.01809 Item Value Threshold Converged? Maximum Force 0.002065 0.000450 NO RMS Force 0.000618 0.000300 NO Maximum Displacement 0.084717 0.001800 NO RMS Displacement 0.022205 0.001200 NO Predicted change in Energy=-1.994609D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022341 -0.185537 -0.083378 2 6 0 0.064233 0.042486 1.427115 3 6 0 1.465871 -0.176047 1.979501 4 35 0 2.804286 1.130060 1.293682 5 6 0 -0.901166 -0.885476 2.183129 6 1 0 -1.040838 -0.015653 -0.439525 7 1 0 0.642790 0.485203 -0.628020 8 1 0 0.251950 -1.214238 -0.337878 9 1 0 -1.925744 -0.731024 1.837726 10 1 0 -0.651093 -1.937496 2.016054 11 1 0 -0.879547 -0.700745 3.259882 12 1 0 -0.220878 1.077422 1.643165 13 1 0 1.868058 -1.151555 1.712613 14 1 0 1.502530 -0.048492 3.058049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530058 0.000000 3 C 2.543685 1.522326 0.000000 4 Br 3.408359 2.951019 1.991888 0.000000 5 C 2.529685 1.537748 2.479439 4.310902 0.000000 6 H 1.092262 2.170001 3.487262 4.370542 2.766662 7 H 1.090379 2.180437 2.813161 2.963248 3.487854 8 H 1.094637 2.174808 2.814549 3.830422 2.791637 9 H 2.758829 2.174150 3.439644 5.112025 1.092209 10 H 2.805763 2.186063 2.754192 4.676683 1.094165 11 H 3.489646 2.191381 2.723173 4.559431 1.092698 12 H 2.148356 1.095015 2.128245 3.045739 2.146467 13 H 2.780717 2.181978 1.088393 2.501558 2.821487 14 H 3.494650 2.176447 1.086684 2.489286 2.691427 6 7 8 9 10 6 H 0.000000 7 H 1.766632 0.000000 8 H 1.765853 1.767777 0.000000 9 H 2.545719 3.762510 3.115943 0.000000 10 H 3.142492 3.812445 2.622897 1.764118 0.000000 11 H 3.765764 4.340480 3.806289 1.765779 1.768856 12 H 2.490932 2.500985 3.065909 2.492970 3.068202 13 H 3.792578 3.107864 2.611561 3.819088 2.656295 14 H 4.324676 3.822445 3.802004 3.702446 3.048308 11 12 13 14 11 H 0.000000 12 H 2.491886 0.000000 13 H 3.185373 3.055620 0.000000 14 H 2.477995 2.497942 1.777796 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.4552062 1.3739247 1.2199752 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 326.2576402603 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.75D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.015968 -0.004751 0.001350 Rot= 0.999995 0.000466 0.000134 -0.003176 Ang= 0.37 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.05016471 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023299 -0.000140491 0.000023523 2 6 -0.000134114 0.000152021 0.000087315 3 6 0.000309152 0.000041029 0.000037653 4 35 -0.000103268 -0.000051979 0.000059699 5 6 -0.000119135 -0.000118539 0.000118301 6 1 0.000008847 0.000041910 0.000034223 7 1 0.000054367 0.000035144 -0.000039269 8 1 0.000010187 0.000037303 0.000024927 9 1 0.000008339 0.000026129 -0.000004112 10 1 0.000050574 0.000090346 -0.000038239 11 1 -0.000003639 0.000023706 -0.000001712 12 1 -0.000049129 -0.000056422 -0.000210419 13 1 -0.000002854 0.000036336 -0.000081314 14 1 -0.000006027 -0.000116491 -0.000010574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309152 RMS 0.000087739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196501 RMS 0.000053776 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 19 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.08D-04 DEPred=-1.99D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 1.0163D+00 4.0460D-01 Trust test= 1.04D+00 RLast= 1.35D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00338 0.01711 0.04101 0.04491 Eigenvalues --- 0.04840 0.05124 0.05389 0.05485 0.05541 Eigenvalues --- 0.05618 0.11483 0.12545 0.12800 0.13577 Eigenvalues --- 0.14611 0.15389 0.15782 0.16210 0.17503 Eigenvalues --- 0.17792 0.19009 0.23171 0.27749 0.29575 Eigenvalues --- 0.31186 0.34082 0.34269 0.34363 0.34619 Eigenvalues --- 0.34702 0.34960 0.35058 0.35531 0.35564 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.34233674D-06 EMin= 2.36354985D-03 Quartic linear search produced a step of 0.06513. Iteration 1 RMS(Cart)= 0.00201438 RMS(Int)= 0.00000458 Iteration 2 RMS(Cart)= 0.00000285 RMS(Int)= 0.00000373 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000373 Iteration 1 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89139 -0.00004 0.00001 -0.00007 -0.00006 2.89133 R2 2.06408 -0.00001 -0.00000 -0.00004 -0.00004 2.06404 R3 2.06052 0.00007 0.00003 0.00016 0.00019 2.06070 R4 2.06856 -0.00004 -0.00000 -0.00007 -0.00007 2.06850 R5 2.87678 0.00020 -0.00008 0.00093 0.00086 2.87764 R6 2.90592 0.00006 0.00002 -0.00005 -0.00003 2.90589 R7 2.06928 -0.00008 -0.00003 -0.00021 -0.00023 2.06904 R8 3.76412 -0.00012 0.00009 -0.00107 -0.00098 3.76314 R9 2.05676 -0.00001 -0.00002 -0.00001 -0.00002 2.05674 R10 2.05353 -0.00002 0.00001 -0.00007 -0.00007 2.05347 R11 2.06398 -0.00000 0.00001 0.00001 0.00002 2.06399 R12 2.06767 -0.00007 0.00002 -0.00020 -0.00018 2.06749 R13 2.06490 0.00000 -0.00001 -0.00002 -0.00003 2.06487 A1 1.92994 -0.00005 0.00014 -0.00037 -0.00023 1.92971 A2 1.94649 0.00001 -0.00001 -0.00016 -0.00017 1.94633 A3 1.93414 -0.00002 -0.00010 0.00024 0.00014 1.93427 A4 1.88626 0.00001 -0.00005 0.00005 0.00001 1.88627 A5 1.87970 0.00004 -0.00002 0.00032 0.00030 1.88000 A6 1.88505 -0.00000 0.00003 -0.00006 -0.00003 1.88502 A7 1.97025 -0.00009 -0.00074 -0.00013 -0.00087 1.96938 A8 1.93895 0.00005 0.00145 -0.00056 0.00090 1.93985 A9 1.89748 -0.00004 -0.00084 -0.00095 -0.00179 1.89569 A10 1.88916 0.00002 0.00003 0.00045 0.00048 1.88963 A11 1.87949 0.00009 0.00008 0.00088 0.00095 1.88044 A12 1.88587 -0.00002 0.00001 0.00039 0.00040 1.88627 A13 1.98188 -0.00004 -0.00034 0.00035 0.00000 1.98188 A14 1.96050 -0.00005 -0.00056 -0.00070 -0.00127 1.95923 A15 1.95449 0.00005 0.00080 0.00007 0.00087 1.95536 A16 1.82862 0.00003 -0.00116 0.00015 -0.00103 1.82760 A17 1.81532 0.00002 0.00125 0.00042 0.00166 1.81698 A18 1.91359 -0.00000 0.00006 -0.00022 -0.00016 1.91343 A19 1.92635 -0.00001 0.00002 -0.00005 -0.00003 1.92632 A20 1.94084 -0.00011 0.00008 -0.00076 -0.00068 1.94016 A21 1.94983 0.00001 -0.00002 -0.00006 -0.00008 1.94975 A22 1.87767 0.00006 -0.00006 0.00034 0.00028 1.87794 A23 1.88208 0.00001 0.00001 0.00012 0.00014 1.88222 A24 1.88441 0.00006 -0.00003 0.00045 0.00041 1.88482 D1 -3.13812 0.00000 0.00111 0.00245 0.00356 -3.13455 D2 1.01920 0.00001 0.00053 0.00238 0.00291 1.02211 D3 -1.05382 0.00003 0.00016 0.00283 0.00300 -1.05083 D4 -1.03871 -0.00001 0.00114 0.00216 0.00330 -1.03541 D5 3.11861 0.00000 0.00056 0.00209 0.00265 3.12126 D6 1.04558 0.00002 0.00019 0.00254 0.00274 1.04832 D7 1.06200 -0.00001 0.00111 0.00214 0.00325 1.06525 D8 -1.06386 -0.00000 0.00052 0.00206 0.00259 -1.06127 D9 -3.13689 0.00001 0.00016 0.00252 0.00268 -3.13421 D10 1.13098 0.00002 0.00000 0.00000 -0.00000 1.13098 D11 -0.94017 0.00004 0.00219 0.00006 0.00224 -0.93793 D12 -3.10253 0.00005 0.00192 0.00082 0.00275 -3.09978 D13 -2.99851 0.00003 0.00139 -0.00048 0.00091 -2.99760 D14 1.21353 0.00005 0.00358 -0.00042 0.00315 1.21668 D15 -0.94883 0.00006 0.00331 0.00035 0.00366 -0.94518 D16 -0.96368 0.00007 0.00145 0.00067 0.00213 -0.96155 D17 -3.03483 0.00009 0.00364 0.00073 0.00437 -3.03045 D18 1.08600 0.00010 0.00338 0.00150 0.00488 1.09088 D19 -1.00418 -0.00001 0.00075 0.00131 0.00206 -1.00212 D20 1.07833 -0.00001 0.00073 0.00122 0.00195 1.08028 D21 -3.09809 -0.00001 0.00074 0.00122 0.00196 -3.09613 D22 3.10652 0.00006 0.00070 0.00154 0.00223 3.10875 D23 -1.09415 0.00006 0.00068 0.00145 0.00212 -1.09203 D24 1.01261 0.00006 0.00068 0.00145 0.00213 1.01474 D25 1.07582 -0.00004 0.00059 0.00006 0.00065 1.07647 D26 -3.12486 -0.00005 0.00057 -0.00003 0.00054 -3.12431 D27 -1.01809 -0.00005 0.00057 -0.00002 0.00055 -1.01754 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.006151 0.001800 NO RMS Displacement 0.002015 0.001200 NO Predicted change in Energy=-1.452662D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022006 -0.185562 -0.083096 2 6 0 0.063694 0.042162 1.427459 3 6 0 1.466105 -0.175749 1.979377 4 35 0 2.803051 1.131186 1.293780 5 6 0 -0.901561 -0.885539 2.183940 6 1 0 -1.039738 -0.012838 -0.439997 7 1 0 0.645409 0.483697 -0.626961 8 1 0 0.250012 -1.214842 -0.337533 9 1 0 -1.925899 -0.732792 1.837042 10 1 0 -0.649658 -1.937278 2.018478 11 1 0 -0.881280 -0.698928 3.260379 12 1 0 -0.222033 1.077187 1.641633 13 1 0 1.868541 -1.150279 1.709358 14 1 0 1.503473 -0.051518 3.058254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530026 0.000000 3 C 2.543298 1.522779 0.000000 4 Br 3.407427 2.950918 1.991368 0.000000 5 C 2.530422 1.537729 2.480220 4.310883 0.000000 6 H 1.092241 2.169788 3.486999 4.368272 2.768708 7 H 1.090477 2.180364 2.810945 2.960389 3.488422 8 H 1.094600 2.174850 2.815435 3.831846 2.791485 9 H 2.758840 2.174119 3.440385 5.111997 1.092218 10 H 2.806968 2.185489 2.753356 4.675666 1.094070 11 H 3.490089 2.191298 2.724867 4.559728 1.092683 12 H 2.146913 1.094891 2.129256 3.045497 2.146660 13 H 2.778082 2.181480 1.088381 2.500219 2.822902 14 H 3.494730 2.177437 1.086649 2.490193 2.691506 6 7 8 9 10 6 H 0.000000 7 H 1.766699 0.000000 8 H 1.766003 1.767808 0.000000 9 H 2.547257 3.763347 3.113798 0.000000 10 H 3.146384 3.812698 2.623377 1.764227 0.000000 11 H 3.766777 4.340599 3.806700 1.765861 1.769033 12 H 2.487967 2.500241 3.064853 2.493465 3.067878 13 H 3.790988 3.102308 2.610281 3.819473 2.656360 14 H 4.325180 3.821458 3.802087 3.703523 3.045193 11 12 13 14 11 H 0.000000 12 H 2.491893 0.000000 13 H 3.189185 3.055600 0.000000 14 H 2.479323 2.501631 1.777660 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.4545064 1.3742044 1.2202254 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 326.2844558931 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.75D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000927 -0.000195 0.000336 Rot= 1.000000 0.000020 -0.000005 -0.000203 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) = -2732.05016623 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041949 -0.000206942 0.000003286 2 6 0.000049514 0.000285516 0.000061176 3 6 0.000074755 -0.000151163 -0.000154036 4 35 -0.000048540 0.000071341 0.000114690 5 6 -0.000040653 -0.000039466 0.000001476 6 1 -0.000001168 0.000012310 0.000003761 7 1 -0.000000682 0.000005501 -0.000004169 8 1 0.000002891 0.000009090 -0.000000470 9 1 0.000012917 0.000010952 0.000003669 10 1 0.000009294 0.000012329 -0.000004426 11 1 0.000004847 0.000005752 -0.000002548 12 1 -0.000005177 0.000005588 -0.000016324 13 1 -0.000015531 -0.000015034 -0.000002718 14 1 -0.000000519 -0.000005772 -0.000003366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285516 RMS 0.000070721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176457 RMS 0.000037209 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 19 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.52D-06 DEPred=-1.45D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-02 DXNew= 1.0163D+00 4.3067D-02 Trust test= 1.05D+00 RLast= 1.44D-02 DXMaxT set to 6.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00240 0.00336 0.01708 0.04071 0.04488 Eigenvalues --- 0.04847 0.05027 0.05384 0.05487 0.05543 Eigenvalues --- 0.05619 0.11463 0.12494 0.12793 0.13619 Eigenvalues --- 0.14586 0.15268 0.15573 0.16210 0.17494 Eigenvalues --- 0.17901 0.19003 0.23133 0.27784 0.29651 Eigenvalues --- 0.31108 0.34120 0.34262 0.34355 0.34595 Eigenvalues --- 0.34703 0.34943 0.35068 0.35517 0.35572 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.12449779D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00830 -0.00830 Iteration 1 RMS(Cart)= 0.00012911 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89133 0.00003 -0.00000 0.00011 0.00011 2.89144 R2 2.06404 0.00000 -0.00000 0.00000 0.00000 2.06404 R3 2.06070 0.00001 0.00000 0.00002 0.00002 2.06072 R4 2.06850 -0.00001 -0.00000 -0.00002 -0.00002 2.06847 R5 2.87764 0.00001 0.00001 0.00003 0.00004 2.87767 R6 2.90589 0.00001 -0.00000 0.00004 0.00004 2.90593 R7 2.06904 0.00000 -0.00000 0.00000 0.00000 2.06905 R8 3.76314 -0.00003 -0.00001 -0.00022 -0.00023 3.76291 R9 2.05674 0.00001 -0.00000 0.00003 0.00003 2.05677 R10 2.05347 -0.00000 -0.00000 -0.00001 -0.00001 2.05346 R11 2.06399 -0.00001 0.00000 -0.00003 -0.00003 2.06396 R12 2.06749 -0.00001 -0.00000 -0.00003 -0.00003 2.06746 R13 2.06487 -0.00000 -0.00000 -0.00001 -0.00001 2.06487 A1 1.92971 -0.00001 -0.00000 -0.00007 -0.00007 1.92964 A2 1.94633 0.00000 -0.00000 -0.00002 -0.00002 1.94630 A3 1.93427 0.00001 0.00000 0.00007 0.00007 1.93434 A4 1.88627 -0.00000 0.00000 -0.00007 -0.00007 1.88620 A5 1.88000 0.00001 0.00000 0.00009 0.00010 1.88010 A6 1.88502 -0.00000 -0.00000 -0.00000 -0.00000 1.88501 A7 1.96938 0.00002 -0.00001 -0.00001 -0.00002 1.96936 A8 1.93985 -0.00008 0.00001 -0.00007 -0.00006 1.93979 A9 1.89569 0.00005 -0.00001 -0.00015 -0.00016 1.89552 A10 1.88963 0.00001 0.00000 0.00008 0.00008 1.88972 A11 1.88044 0.00000 0.00001 0.00009 0.00010 1.88053 A12 1.88627 0.00000 0.00000 0.00007 0.00008 1.88634 A13 1.98188 -0.00000 0.00000 0.00004 0.00004 1.98192 A14 1.95923 0.00001 -0.00001 -0.00020 -0.00021 1.95902 A15 1.95536 -0.00003 0.00001 -0.00000 0.00000 1.95537 A16 1.82760 0.00008 -0.00001 0.00015 0.00014 1.82774 A17 1.81698 -0.00006 0.00001 0.00007 0.00009 1.81706 A18 1.91343 0.00001 -0.00000 -0.00003 -0.00003 1.91340 A19 1.92632 -0.00001 -0.00000 -0.00006 -0.00006 1.92626 A20 1.94016 -0.00001 -0.00001 -0.00008 -0.00009 1.94007 A21 1.94975 -0.00001 -0.00000 -0.00004 -0.00004 1.94971 A22 1.87794 0.00001 0.00000 0.00012 0.00012 1.87806 A23 1.88222 0.00001 0.00000 0.00001 0.00001 1.88223 A24 1.88482 0.00001 0.00000 0.00007 0.00007 1.88489 D1 -3.13455 -0.00002 0.00003 0.00016 0.00019 -3.13436 D2 1.02211 0.00001 0.00002 0.00012 0.00015 1.02226 D3 -1.05083 0.00002 0.00002 0.00017 0.00019 -1.05064 D4 -1.03541 -0.00003 0.00003 0.00002 0.00004 -1.03536 D5 3.12126 0.00000 0.00002 -0.00002 -0.00000 3.12125 D6 1.04832 0.00002 0.00002 0.00002 0.00004 1.04836 D7 1.06525 -0.00003 0.00003 0.00005 0.00007 1.06532 D8 -1.06127 0.00000 0.00002 0.00000 0.00003 -1.06125 D9 -3.13421 0.00002 0.00002 0.00005 0.00007 -3.13414 D10 1.13098 0.00018 -0.00000 0.00000 -0.00000 1.13098 D11 -0.93793 0.00006 0.00002 -0.00008 -0.00006 -0.93799 D12 -3.09978 0.00007 0.00002 0.00012 0.00014 -3.09964 D13 -2.99760 0.00010 0.00001 -0.00004 -0.00003 -2.99764 D14 1.21668 -0.00002 0.00003 -0.00012 -0.00009 1.21659 D15 -0.94518 -0.00001 0.00003 0.00008 0.00011 -0.94507 D16 -0.96155 0.00010 0.00002 0.00013 0.00015 -0.96140 D17 -3.03045 -0.00001 0.00004 0.00006 0.00009 -3.03036 D18 1.09088 0.00000 0.00004 0.00025 0.00029 1.09117 D19 -1.00212 -0.00002 0.00002 -0.00034 -0.00032 -1.00244 D20 1.08028 -0.00001 0.00002 -0.00029 -0.00027 1.08002 D21 -3.09613 -0.00001 0.00002 -0.00029 -0.00027 -3.09640 D22 3.10875 0.00001 0.00002 -0.00033 -0.00031 3.10844 D23 -1.09203 0.00001 0.00002 -0.00028 -0.00026 -1.09229 D24 1.01474 0.00001 0.00002 -0.00028 -0.00026 1.01448 D25 1.07647 -0.00000 0.00001 -0.00052 -0.00051 1.07596 D26 -3.12431 0.00000 0.00000 -0.00046 -0.00046 -3.12477 D27 -1.01754 0.00000 0.00000 -0.00046 -0.00046 -1.01800 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000454 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-1.979803D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.53 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0922 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5228 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5377 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0949 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9914 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0884 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0866 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0922 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0941 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0927 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.5642 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.5163 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.8256 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.0753 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.7162 -DE/DX = 0.0 ! ! A6 A(7,1,8) 108.0037 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8373 -DE/DX = 0.0 ! ! A8 A(1,2,5) 111.1453 -DE/DX = -0.0001 ! ! A9 A(1,2,12) 108.6148 -DE/DX = 0.0 ! ! A10 A(3,2,5) 108.268 -DE/DX = 0.0 ! ! A11 A(3,2,12) 107.741 -DE/DX = 0.0 ! ! A12 A(5,2,12) 108.0752 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5533 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.2558 -DE/DX = 0.0 ! ! A15 A(2,3,14) 112.0341 -DE/DX = 0.0 ! ! A16 A(4,3,13) 104.7137 -DE/DX = 0.0001 ! ! A17 A(4,3,14) 104.1052 -DE/DX = -0.0001 ! ! A18 A(13,3,14) 109.6315 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.3703 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.1631 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.7126 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.5982 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.8431 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9923 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.5966 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 58.5626 -DE/DX = 0.0 ! ! D3 D(6,1,2,12) -60.208 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -59.3244 -DE/DX = 0.0 ! ! D5 D(7,1,2,5) 178.8348 -DE/DX = 0.0 ! ! D6 D(7,1,2,12) 60.0642 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) 61.0343 -DE/DX = 0.0 ! ! D8 D(8,1,2,5) -60.8065 -DE/DX = 0.0 ! ! D9 D(8,1,2,12) -179.5771 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 64.8003 -DE/DX = 0.0002 ! ! D11 D(1,2,3,13) -53.7393 -DE/DX = 0.0001 ! ! D12 D(1,2,3,14) -177.6044 -DE/DX = 0.0001 ! ! D13 D(5,2,3,4) -171.75 -DE/DX = 0.0001 ! ! D14 D(5,2,3,13) 69.7104 -DE/DX = 0.0 ! ! D15 D(5,2,3,14) -54.1546 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -55.0926 -DE/DX = 0.0001 ! ! D17 D(12,2,3,13) -173.6322 -DE/DX = 0.0 ! ! D18 D(12,2,3,14) 62.5027 -DE/DX = 0.0 ! ! D19 D(1,2,5,9) -57.4171 -DE/DX = 0.0 ! ! D20 D(1,2,5,10) 61.8958 -DE/DX = 0.0 ! ! D21 D(1,2,5,11) -177.395 -DE/DX = 0.0 ! ! D22 D(3,2,5,9) 178.1185 -DE/DX = 0.0 ! ! D23 D(3,2,5,10) -62.5687 -DE/DX = 0.0 ! ! D24 D(3,2,5,11) 58.1405 -DE/DX = 0.0 ! ! D25 D(12,2,5,9) 61.6772 -DE/DX = 0.0 ! ! D26 D(12,2,5,10) -179.01 -DE/DX = 0.0 ! ! D27 D(12,2,5,11) -58.3008 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00825669 RMS(Int)= 0.00623327 Iteration 2 RMS(Cart)= 0.00007588 RMS(Int)= 0.00623306 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00623306 Iteration 1 RMS(Cart)= 0.00520197 RMS(Int)= 0.00392629 Iteration 2 RMS(Cart)= 0.00327710 RMS(Int)= 0.00435992 Iteration 3 RMS(Cart)= 0.00206422 RMS(Int)= 0.00499617 Iteration 4 RMS(Cart)= 0.00130013 RMS(Int)= 0.00549315 Iteration 5 RMS(Cart)= 0.00081884 RMS(Int)= 0.00583425 Iteration 6 RMS(Cart)= 0.00051570 RMS(Int)= 0.00605823 Iteration 7 RMS(Cart)= 0.00032478 RMS(Int)= 0.00620250 Iteration 8 RMS(Cart)= 0.00020454 RMS(Int)= 0.00629454 Iteration 9 RMS(Cart)= 0.00012881 RMS(Int)= 0.00635295 Iteration 10 RMS(Cart)= 0.00008112 RMS(Int)= 0.00638991 Iteration 11 RMS(Cart)= 0.00005109 RMS(Int)= 0.00641325 Iteration 12 RMS(Cart)= 0.00003217 RMS(Int)= 0.00642798 Iteration 13 RMS(Cart)= 0.00002026 RMS(Int)= 0.00643726 Iteration 14 RMS(Cart)= 0.00001276 RMS(Int)= 0.00644311 Iteration 15 RMS(Cart)= 0.00000804 RMS(Int)= 0.00644680 Iteration 16 RMS(Cart)= 0.00000506 RMS(Int)= 0.00644912 Iteration 17 RMS(Cart)= 0.00000319 RMS(Int)= 0.00645058 Iteration 18 RMS(Cart)= 0.00000201 RMS(Int)= 0.00645150 Iteration 19 RMS(Cart)= 0.00000126 RMS(Int)= 0.00645208 Iteration 20 RMS(Cart)= 0.00000080 RMS(Int)= 0.00645245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034178 -0.197584 -0.081463 2 6 0 0.073466 0.050640 1.424535 3 6 0 1.475454 -0.180037 1.972393 4 35 0 2.805654 1.163677 1.347470 5 6 0 -0.896808 -0.878015 2.173434 6 1 0 -1.055424 -0.022543 -0.427042 7 1 0 0.630438 0.459315 -0.643581 8 1 0 0.227267 -1.232204 -0.325096 9 1 0 -1.920175 -0.717361 1.827285 10 1 0 -0.650050 -1.929663 1.999915 11 1 0 -0.876056 -0.699786 3.251283 12 1 0 -0.205714 1.085423 1.648330 13 1 0 1.882085 -1.152898 1.702583 14 1 0 1.502150 -0.060059 3.052068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530109 0.000000 3 C 2.549044 1.522804 0.000000 4 Br 3.458256 2.951211 1.991363 0.000000 5 C 2.508322 1.537753 2.480972 4.308010 0.000000 6 H 1.092249 2.169812 3.491051 4.411795 2.742165 7 H 1.090508 2.180444 2.822437 3.031828 3.472248 8 H 1.094599 2.174983 2.818418 3.896897 2.762543 9 H 2.733216 2.174083 3.440941 5.109011 1.092204 10 H 2.776964 2.185438 2.753128 4.683623 1.094058 11 H 3.473926 2.191287 2.726774 4.544445 1.092682 12 H 2.160490 1.094898 2.129021 3.027371 2.146727 13 H 2.787025 2.190187 1.088395 2.519048 2.831874 14 H 3.492597 2.168469 1.086649 2.470285 2.682546 6 7 8 9 10 6 H 0.000000 7 H 1.766693 0.000000 8 H 1.766060 1.767827 0.000000 9 H 2.512480 3.741039 3.083717 0.000000 10 H 3.113126 3.786150 2.581048 1.764284 0.000000 11 H 3.744450 4.333937 3.780380 1.765861 1.769068 12 H 2.501353 2.518734 3.074618 2.494280 3.067865 13 H 3.800259 3.109717 2.618434 3.829155 2.665235 14 H 4.318194 3.832422 3.795324 3.693839 3.038817 11 12 13 14 11 H 0.000000 12 H 2.491142 0.000000 13 H 3.195485 3.061361 0.000000 14 H 2.470789 2.489861 1.777571 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.4682155 1.3621004 1.2132180 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 325.6894271828 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.69D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.035270 0.028273 0.014360 Rot= 0.999975 -0.003437 0.005069 -0.003533 Ang= -0.81 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04992714 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001757236 0.002512596 -0.000638199 2 6 -0.001377478 -0.003746469 -0.000618639 3 6 -0.000976515 0.002441863 0.002910425 4 35 0.000081517 -0.000967419 -0.001719615 5 6 0.000043594 0.000322585 0.002283528 6 1 0.000139584 0.000107337 -0.000019263 7 1 0.000185561 0.000106217 -0.000508702 8 1 0.000021388 0.000161003 0.000332711 9 1 0.000081482 0.000045735 -0.000009366 10 1 0.000045460 0.000086797 0.000004647 11 1 -0.000206177 -0.000201269 0.000202000 12 1 0.000080773 -0.000155533 -0.001337141 13 1 0.000405785 0.000747735 -0.001173725 14 1 -0.000282211 -0.001461176 0.000291340 ------------------------------------------------------------------- Cartesian Forces: Max 0.003746469 RMS 0.001170737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003235989 RMS 0.000854207 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 20 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00240 0.00336 0.01706 0.04104 0.04477 Eigenvalues --- 0.04825 0.05063 0.05387 0.05490 0.05546 Eigenvalues --- 0.05621 0.11469 0.12492 0.12790 0.13635 Eigenvalues --- 0.14592 0.15277 0.15571 0.16208 0.17476 Eigenvalues --- 0.17916 0.18988 0.23149 0.27768 0.29662 Eigenvalues --- 0.31087 0.34121 0.34261 0.34355 0.34594 Eigenvalues --- 0.34704 0.34942 0.35068 0.35517 0.35572 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.95174664D-04 EMin= 2.39706108D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02183528 RMS(Int)= 0.00033459 Iteration 2 RMS(Cart)= 0.00035131 RMS(Int)= 0.00005824 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00005824 Iteration 1 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89149 0.00020 0.00000 0.00119 0.00119 2.89267 R2 2.06405 -0.00011 0.00000 -0.00002 -0.00002 2.06403 R3 2.06076 0.00044 0.00000 0.00069 0.00069 2.06145 R4 2.06849 -0.00022 0.00000 -0.00035 -0.00035 2.06814 R5 2.87768 -0.00071 0.00000 0.00002 0.00002 2.87770 R6 2.90593 0.00108 0.00000 0.00074 0.00074 2.90667 R7 2.06906 -0.00044 0.00000 -0.00054 -0.00054 2.06852 R8 3.76313 -0.00006 0.00000 -0.00142 -0.00142 3.76172 R9 2.05677 -0.00023 0.00000 0.00003 0.00003 2.05680 R10 2.05347 0.00012 0.00000 -0.00005 -0.00005 2.05342 R11 2.06397 -0.00007 0.00000 -0.00018 -0.00018 2.06378 R12 2.06747 -0.00007 0.00000 -0.00007 -0.00007 2.06740 R13 2.06487 0.00016 0.00000 -0.00014 -0.00014 2.06473 A1 1.92963 0.00004 0.00000 0.00115 0.00115 1.93078 A2 1.94630 0.00055 0.00000 -0.00021 -0.00021 1.94609 A3 1.93436 -0.00053 0.00000 -0.00067 -0.00067 1.93369 A4 1.88621 -0.00023 0.00000 -0.00141 -0.00141 1.88480 A5 1.88008 0.00020 0.00000 0.00085 0.00085 1.88093 A6 1.88501 -0.00003 0.00000 0.00029 0.00029 1.88530 A7 1.97610 -0.00173 0.00000 -0.01127 -0.01139 1.96471 A8 1.91450 0.00324 0.00000 0.02177 0.02184 1.93634 A9 1.91406 -0.00116 0.00000 -0.01514 -0.01521 1.89885 A10 1.89043 -0.00086 0.00000 0.00110 0.00114 1.89157 A11 1.88008 0.00102 0.00000 0.00304 0.00291 1.88299 A12 1.88632 -0.00052 0.00000 0.00076 0.00084 1.88716 A13 1.98217 -0.00110 0.00000 -0.00361 -0.00378 1.97840 A14 1.97162 -0.00062 0.00000 -0.01136 -0.01144 1.96018 A15 1.94266 0.00093 0.00000 0.01239 0.01236 1.95502 A16 1.85020 -0.00076 0.00000 -0.01655 -0.01676 1.83344 A17 1.79352 0.00171 0.00000 0.02052 0.02043 1.81395 A18 1.91327 -0.00003 0.00000 0.00028 0.00033 1.91360 A19 1.92626 -0.00016 0.00000 -0.00041 -0.00041 1.92585 A20 1.94008 -0.00015 0.00000 -0.00007 -0.00007 1.94001 A21 1.94971 0.00049 0.00000 -0.00063 -0.00063 1.94908 A22 1.87806 0.00009 0.00000 0.00038 0.00038 1.87844 A23 1.88223 -0.00013 0.00000 0.00039 0.00039 1.88262 A24 1.88489 -0.00015 0.00000 0.00040 0.00040 1.88529 D1 3.13905 0.00022 0.00000 0.01738 0.01731 -3.12682 D2 1.02524 0.00016 0.00000 0.00799 0.00797 1.03321 D3 -1.04386 -0.00045 0.00000 0.00307 0.00316 -1.04070 D4 -1.04512 0.00031 0.00000 0.01624 0.01616 -1.02896 D5 3.12425 0.00026 0.00000 0.00684 0.00683 3.13107 D6 1.05515 -0.00036 0.00000 0.00192 0.00202 1.05717 D7 1.05557 0.00028 0.00000 0.01601 0.01593 1.07150 D8 -1.05825 0.00023 0.00000 0.00662 0.00660 -1.05165 D9 -3.12734 -0.00039 0.00000 0.00170 0.00179 -3.12556 D10 1.19380 -0.00299 0.00000 0.00000 0.00001 1.19381 D11 -0.91412 -0.00069 0.00000 0.03329 0.03321 -0.88091 D12 -3.07540 -0.00090 0.00000 0.03192 0.03195 -3.04345 D13 -2.96204 -0.00062 0.00000 0.02105 0.02105 -2.94099 D14 1.21322 0.00168 0.00000 0.05434 0.05425 1.26747 D15 -0.94805 0.00147 0.00000 0.05297 0.05299 -0.89507 D16 -0.92569 -0.00113 0.00000 0.02414 0.02419 -0.90150 D17 -3.03361 0.00117 0.00000 0.05743 0.05739 -2.97622 D18 1.08830 0.00095 0.00000 0.05606 0.05613 1.14442 D19 -1.00757 -0.00021 0.00000 0.00798 0.00799 -0.99958 D20 1.07488 -0.00030 0.00000 0.00815 0.00815 1.08304 D21 -3.10153 -0.00026 0.00000 0.00818 0.00819 -3.09334 D22 3.11092 0.00042 0.00000 0.00728 0.00724 3.11816 D23 -1.08981 0.00032 0.00000 0.00745 0.00741 -1.08240 D24 1.01696 0.00037 0.00000 0.00748 0.00744 1.02440 D25 1.07860 -0.00006 0.00000 0.00271 0.00275 1.08136 D26 -3.12213 -0.00015 0.00000 0.00288 0.00292 -3.11921 D27 -1.01536 -0.00010 0.00000 0.00291 0.00295 -1.01240 Item Value Threshold Converged? Maximum Force 0.002037 0.000450 NO RMS Force 0.000599 0.000300 NO Maximum Displacement 0.083820 0.001800 NO RMS Displacement 0.021887 0.001200 NO Predicted change in Energy=-2.011402D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024161 -0.197667 -0.083734 2 6 0 0.066486 0.043654 1.425141 3 6 0 1.470694 -0.181335 1.969699 4 35 0 2.784755 1.179518 1.350126 5 6 0 -0.902602 -0.875376 2.188124 6 1 0 -1.039163 -0.013296 -0.442574 7 1 0 0.652190 0.457256 -0.634760 8 1 0 0.233470 -1.232954 -0.327758 9 1 0 -1.925773 -0.722363 1.838262 10 1 0 -0.653108 -1.929034 2.031786 11 1 0 -0.882958 -0.679255 3.262808 12 1 0 -0.212770 1.081281 1.633759 13 1 0 1.886310 -1.137835 1.658228 14 1 0 1.504741 -0.103688 3.053009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530737 0.000000 3 C 2.539970 1.522815 0.000000 4 Br 3.441308 2.946999 1.990615 0.000000 5 C 2.528298 1.538145 2.482325 4.303653 0.000000 6 H 1.092239 2.171189 3.485209 4.388500 2.771715 7 H 1.090873 2.181126 2.803740 3.001545 3.487401 8 H 1.094414 2.174918 2.813350 3.891577 2.783557 9 H 2.754179 2.174062 3.441799 5.103381 1.092107 10 H 2.805109 2.185711 2.751153 4.684726 1.094022 11 H 3.488382 2.191133 2.731252 4.534921 1.092609 12 H 2.149666 1.094611 2.130987 3.012516 2.147486 13 H 2.751045 2.182202 1.088413 2.504447 2.850912 14 H 3.490778 2.177210 1.086623 2.486938 2.671858 6 7 8 9 10 6 H 0.000000 7 H 1.766078 0.000000 8 H 1.766449 1.768159 0.000000 9 H 2.547757 3.762079 3.100755 0.000000 10 H 3.153022 3.809023 2.614956 1.764422 0.000000 11 H 3.767991 4.340436 3.800680 1.765971 1.769236 12 H 2.488410 2.506740 3.066328 2.495863 3.068276 13 H 3.773108 3.053712 2.585550 3.838881 2.685923 14 H 4.324201 3.826375 3.784305 3.691449 3.005179 11 12 13 14 11 H 0.000000 12 H 2.490470 0.000000 13 H 3.233237 3.054702 0.000000 14 H 2.465036 2.523542 1.777771 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.4158687 1.3689543 1.2181578 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 325.9989378516 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.83D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.013653 -0.005013 0.002254 Rot= 0.999995 0.000444 0.000430 -0.003003 Ang= 0.35 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.05013338 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180008 0.000795641 0.000027225 2 6 -0.000312928 -0.000989067 -0.000295303 3 6 -0.000247480 0.000406720 0.000609647 4 35 0.000163754 -0.000231094 -0.000460525 5 6 0.000162300 0.000224451 0.000019327 6 1 0.000008480 -0.000056546 -0.000004828 7 1 0.000037941 -0.000014956 0.000028111 8 1 -0.000030286 -0.000040051 0.000031338 9 1 -0.000070419 -0.000062573 -0.000019604 10 1 -0.000029276 -0.000037258 0.000019775 11 1 -0.000015344 -0.000024501 0.000028068 12 1 0.000013510 -0.000062870 -0.000001924 13 1 0.000132517 0.000149327 -0.000012241 14 1 0.000007223 -0.000057223 0.000030934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000989067 RMS 0.000261338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000663935 RMS 0.000147779 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 20 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.06D-04 DEPred=-2.01D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 1.0163D+00 4.0884D-01 Trust test= 1.03D+00 RLast= 1.36D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00336 0.01690 0.04090 0.04473 Eigenvalues --- 0.04849 0.05010 0.05388 0.05492 0.05540 Eigenvalues --- 0.05623 0.11445 0.12476 0.12791 0.13575 Eigenvalues --- 0.14586 0.15280 0.15581 0.16209 0.17498 Eigenvalues --- 0.17811 0.18988 0.23064 0.27759 0.29832 Eigenvalues --- 0.31094 0.34105 0.34260 0.34354 0.34599 Eigenvalues --- 0.34703 0.34943 0.35062 0.35545 0.35560 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.61957700D-06 EMin= 2.38931055D-03 Quartic linear search produced a step of 0.04565. Iteration 1 RMS(Cart)= 0.00224086 RMS(Int)= 0.00000422 Iteration 2 RMS(Cart)= 0.00000338 RMS(Int)= 0.00000268 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000268 Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89267 -0.00020 0.00005 -0.00071 -0.00066 2.89202 R2 2.06403 -0.00002 -0.00000 -0.00004 -0.00004 2.06399 R3 2.06145 0.00000 0.00003 -0.00009 -0.00006 2.06139 R4 2.06814 0.00002 -0.00002 0.00011 0.00010 2.06824 R5 2.87770 0.00007 0.00000 0.00038 0.00038 2.87808 R6 2.90667 -0.00007 0.00003 -0.00043 -0.00040 2.90628 R7 2.06852 -0.00006 -0.00002 -0.00009 -0.00012 2.06840 R8 3.76172 0.00009 -0.00006 0.00096 0.00090 3.76262 R9 2.05680 -0.00008 0.00000 -0.00022 -0.00022 2.05659 R10 2.05342 0.00003 -0.00000 0.00007 0.00006 2.05348 R11 2.06378 0.00006 -0.00001 0.00017 0.00016 2.06394 R12 2.06740 0.00003 -0.00000 0.00010 0.00010 2.06750 R13 2.06473 0.00002 -0.00001 0.00006 0.00005 2.06479 A1 1.93078 0.00005 0.00005 0.00032 0.00037 1.93115 A2 1.94609 -0.00003 -0.00001 -0.00015 -0.00016 1.94593 A3 1.93369 -0.00006 -0.00003 -0.00044 -0.00047 1.93322 A4 1.88480 0.00003 -0.00006 0.00057 0.00051 1.88531 A5 1.88093 -0.00002 0.00004 -0.00048 -0.00044 1.88049 A6 1.88530 0.00004 0.00001 0.00020 0.00021 1.88551 A7 1.96471 -0.00015 -0.00052 -0.00004 -0.00056 1.96415 A8 1.93634 0.00036 0.00100 0.00024 0.00124 1.93758 A9 1.89885 -0.00018 -0.00069 0.00053 -0.00016 1.89868 A10 1.89157 -0.00002 0.00005 0.00008 0.00014 1.89171 A11 1.88299 0.00004 0.00013 -0.00050 -0.00037 1.88262 A12 1.88716 -0.00004 0.00004 -0.00037 -0.00033 1.88684 A13 1.97840 -0.00010 -0.00017 -0.00057 -0.00075 1.97764 A14 1.96018 0.00005 -0.00052 0.00141 0.00088 1.96106 A15 1.95502 0.00015 0.00056 0.00019 0.00075 1.95578 A16 1.83344 -0.00033 -0.00077 -0.00105 -0.00183 1.83161 A17 1.81395 0.00028 0.00093 -0.00013 0.00080 1.81475 A18 1.91360 -0.00007 0.00002 -0.00003 -0.00001 1.91359 A19 1.92585 0.00006 -0.00002 0.00050 0.00048 1.92634 A20 1.94001 0.00004 -0.00000 0.00024 0.00024 1.94025 A21 1.94908 0.00003 -0.00003 0.00004 0.00001 1.94909 A22 1.87844 -0.00006 0.00002 -0.00056 -0.00055 1.87790 A23 1.88262 -0.00003 0.00002 0.00007 0.00009 1.88271 A24 1.88529 -0.00004 0.00002 -0.00033 -0.00031 1.88497 D1 -3.12682 0.00008 0.00079 0.00213 0.00292 -3.12390 D2 1.03321 -0.00005 0.00036 0.00188 0.00224 1.03545 D3 -1.04070 -0.00009 0.00014 0.00185 0.00200 -1.03870 D4 -1.02896 0.00013 0.00074 0.00297 0.00370 -1.02526 D5 3.13107 0.00000 0.00031 0.00271 0.00302 3.13410 D6 1.05717 -0.00005 0.00009 0.00268 0.00278 1.05994 D7 1.07150 0.00011 0.00073 0.00281 0.00354 1.07504 D8 -1.05165 -0.00001 0.00030 0.00255 0.00286 -1.04879 D9 -3.12556 -0.00006 0.00008 0.00253 0.00261 -3.12295 D10 1.19381 -0.00066 0.00000 0.00000 -0.00000 1.19381 D11 -0.88091 -0.00020 0.00152 0.00076 0.00227 -0.87864 D12 -3.04345 -0.00027 0.00146 -0.00043 0.00103 -3.04242 D13 -2.94099 -0.00033 0.00096 0.00034 0.00130 -2.93969 D14 1.26747 0.00014 0.00248 0.00110 0.00358 1.27105 D15 -0.89507 0.00007 0.00242 -0.00008 0.00234 -0.89273 D16 -0.90150 -0.00037 0.00110 -0.00031 0.00079 -0.90071 D17 -2.97622 0.00009 0.00262 0.00045 0.00307 -2.97315 D18 1.14442 0.00003 0.00256 -0.00074 0.00183 1.14625 D19 -0.99958 0.00004 0.00036 0.00329 0.00366 -0.99592 D20 1.08304 0.00003 0.00037 0.00307 0.00344 1.08648 D21 -3.09334 0.00002 0.00037 0.00284 0.00321 -3.09013 D22 3.11816 0.00002 0.00033 0.00312 0.00345 3.12161 D23 -1.08240 -0.00000 0.00034 0.00290 0.00323 -1.07917 D24 1.02440 -0.00001 0.00034 0.00267 0.00300 1.02741 D25 1.08136 0.00001 0.00013 0.00386 0.00399 1.08534 D26 -3.11921 -0.00001 0.00013 0.00363 0.00377 -3.11544 D27 -1.01240 -0.00002 0.00013 0.00340 0.00354 -1.00886 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006823 0.001800 NO RMS Displacement 0.002241 0.001200 NO Predicted change in Energy=-1.207356D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023991 -0.197196 -0.083619 2 6 0 0.065994 0.043104 1.425105 3 6 0 1.470566 -0.181866 1.969297 4 35 0 2.783281 1.180933 1.349620 5 6 0 -0.902951 -0.875288 2.188616 6 1 0 -1.038111 -0.010265 -0.443561 7 1 0 0.655016 0.455848 -0.633549 8 1 0 0.230791 -1.233302 -0.327392 9 1 0 -1.925973 -0.725052 1.836855 10 1 0 -0.651929 -1.929096 2.035396 11 1 0 -0.885195 -0.676693 3.262908 12 1 0 -0.212881 1.080704 1.634031 13 1 0 1.888092 -1.136692 1.655649 14 1 0 1.505400 -0.106233 3.052758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530389 0.000000 3 C 2.539371 1.523016 0.000000 4 Br 3.440086 2.946863 1.991091 0.000000 5 C 2.528920 1.537936 2.482442 4.303518 0.000000 6 H 1.092218 2.171131 3.484938 4.386056 2.773967 7 H 1.090843 2.180679 2.801180 2.998036 3.487664 8 H 1.094466 2.174309 2.813777 3.893085 2.782777 9 H 2.753977 2.174289 3.442248 5.103651 1.092190 10 H 2.807848 2.185735 2.749939 4.684361 1.094075 11 H 3.488673 2.190979 2.732745 4.535325 1.092638 12 H 2.149193 1.094548 2.130841 3.011300 2.147013 13 H 2.750231 2.182913 1.088299 2.503278 2.853473 14 H 3.490584 2.177945 1.086656 2.488063 2.671767 6 7 8 9 10 6 H 0.000000 7 H 1.766362 0.000000 8 H 1.766191 1.768312 0.000000 9 H 2.549415 3.762834 3.097404 0.000000 10 H 3.158524 3.810423 2.616504 1.764179 0.000000 11 H 3.769008 4.340193 3.800723 1.766121 1.769099 12 H 2.487490 2.507111 3.065722 2.497314 3.068021 13 H 3.773352 3.049112 2.586201 3.840491 2.687717 14 H 4.324686 3.824650 3.784221 3.692652 3.001987 11 12 13 14 11 H 0.000000 12 H 2.488713 0.000000 13 H 3.238210 3.054734 0.000000 14 H 2.466685 2.524698 1.777698 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.4144589 1.3692427 1.2184236 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 326.0102141803 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.84D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.001426 -0.000071 -0.000109 Rot= 1.000000 0.000003 -0.000061 -0.000236 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.05013471 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110815 0.000568825 -0.000046553 2 6 -0.000139842 -0.000862888 -0.000093125 3 6 -0.000151469 0.000524250 0.000492668 4 35 0.000121414 -0.000233015 -0.000347748 5 6 0.000066028 0.000052690 -0.000001087 6 1 0.000002034 -0.000013614 -0.000006335 7 1 0.000006108 -0.000005668 0.000001868 8 1 -0.000002725 -0.000011838 -0.000007934 9 1 -0.000022258 -0.000013624 -0.000001873 10 1 -0.000012656 -0.000019388 0.000003612 11 1 -0.000010470 -0.000008209 -0.000000293 12 1 0.000009261 -0.000012918 0.000010940 13 1 0.000021914 0.000027208 -0.000003099 14 1 0.000001846 0.000008189 -0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000862888 RMS 0.000209990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000548095 RMS 0.000113248 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 20 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.33D-06 DEPred=-1.21D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-02 DXNew= 1.0163D+00 4.6084D-02 Trust test= 1.10D+00 RLast= 1.54D-02 DXMaxT set to 6.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00235 0.00336 0.01737 0.04087 0.04311 Eigenvalues --- 0.04846 0.04913 0.05384 0.05476 0.05546 Eigenvalues --- 0.05610 0.11351 0.12274 0.12804 0.13442 Eigenvalues --- 0.14462 0.14992 0.15649 0.16215 0.17491 Eigenvalues --- 0.17785 0.18973 0.23635 0.27769 0.29449 Eigenvalues --- 0.31119 0.34016 0.34232 0.34353 0.34601 Eigenvalues --- 0.34700 0.34946 0.35045 0.35449 0.35586 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.47351843D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10553 -0.10553 Iteration 1 RMS(Cart)= 0.00022209 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89202 -0.00003 -0.00007 -0.00008 -0.00015 2.89187 R2 2.06399 -0.00000 -0.00000 -0.00000 -0.00001 2.06398 R3 2.06139 -0.00000 -0.00001 0.00000 -0.00000 2.06139 R4 2.06824 0.00001 0.00001 0.00003 0.00004 2.06828 R5 2.87808 -0.00000 0.00004 -0.00007 -0.00003 2.87805 R6 2.90628 -0.00002 -0.00004 -0.00004 -0.00008 2.90620 R7 2.06840 -0.00001 -0.00001 -0.00002 -0.00003 2.06836 R8 3.76262 0.00003 0.00009 0.00020 0.00030 3.76292 R9 2.05659 -0.00001 -0.00002 -0.00003 -0.00005 2.05654 R10 2.05348 -0.00000 0.00001 -0.00001 -0.00000 2.05348 R11 2.06394 0.00002 0.00002 0.00005 0.00006 2.06400 R12 2.06750 0.00002 0.00001 0.00004 0.00005 2.06755 R13 2.06479 -0.00000 0.00001 -0.00001 -0.00000 2.06478 A1 1.93115 0.00001 0.00004 0.00008 0.00012 1.93127 A2 1.94593 -0.00000 -0.00002 0.00000 -0.00001 1.94592 A3 1.93322 0.00000 -0.00005 0.00003 -0.00002 1.93320 A4 1.88531 0.00000 0.00005 0.00003 0.00009 1.88540 A5 1.88049 -0.00001 -0.00005 -0.00009 -0.00014 1.88035 A6 1.88551 -0.00000 0.00002 -0.00007 -0.00005 1.88547 A7 1.96415 -0.00005 -0.00006 0.00008 0.00002 1.96417 A8 1.93758 0.00023 0.00013 -0.00003 0.00010 1.93768 A9 1.89868 -0.00016 -0.00002 0.00014 0.00012 1.89881 A10 1.89171 -0.00002 0.00001 -0.00011 -0.00010 1.89161 A11 1.88262 0.00000 -0.00004 -0.00008 -0.00012 1.88251 A12 1.88684 0.00000 -0.00003 -0.00001 -0.00004 1.88679 A13 1.97764 0.00002 -0.00008 0.00009 0.00001 1.97765 A14 1.96106 -0.00008 0.00009 0.00016 0.00025 1.96131 A15 1.95578 0.00010 0.00008 -0.00004 0.00004 1.95582 A16 1.83161 -0.00023 -0.00019 -0.00016 -0.00035 1.83127 A17 1.81475 0.00019 0.00008 -0.00016 -0.00008 1.81467 A18 1.91359 -0.00000 -0.00000 0.00008 0.00008 1.91367 A19 1.92634 0.00001 0.00005 0.00005 0.00010 1.92644 A20 1.94025 0.00002 0.00002 0.00010 0.00012 1.94037 A21 1.94909 0.00001 0.00000 0.00010 0.00010 1.94920 A22 1.87790 -0.00002 -0.00006 -0.00014 -0.00020 1.87770 A23 1.88271 -0.00001 0.00001 -0.00008 -0.00007 1.88264 A24 1.88497 -0.00001 -0.00003 -0.00005 -0.00008 1.88489 D1 -3.12390 0.00008 0.00031 -0.00015 0.00015 -3.12375 D2 1.03545 -0.00003 0.00024 -0.00005 0.00019 1.03564 D3 -1.03870 -0.00006 0.00021 -0.00010 0.00011 -1.03859 D4 -1.02526 0.00009 0.00039 -0.00005 0.00034 -1.02492 D5 3.13410 -0.00002 0.00032 0.00006 0.00038 3.13447 D6 1.05994 -0.00005 0.00029 0.00000 0.00029 1.06024 D7 1.07504 0.00008 0.00037 -0.00011 0.00026 1.07530 D8 -1.04879 -0.00002 0.00030 -0.00001 0.00030 -1.04850 D9 -3.12295 -0.00006 0.00028 -0.00006 0.00021 -3.12273 D10 1.19381 -0.00055 -0.00000 0.00000 -0.00000 1.19381 D11 -0.87864 -0.00020 0.00024 0.00002 0.00026 -0.87837 D12 -3.04242 -0.00021 0.00011 -0.00017 -0.00006 -3.04248 D13 -2.93969 -0.00031 0.00014 -0.00006 0.00008 -2.93961 D14 1.27105 0.00004 0.00038 -0.00004 0.00034 1.27139 D15 -0.89273 0.00003 0.00025 -0.00023 0.00001 -0.89272 D16 -0.90071 -0.00032 0.00008 -0.00018 -0.00009 -0.90080 D17 -2.97315 0.00003 0.00032 -0.00015 0.00017 -2.97298 D18 1.14625 0.00002 0.00019 -0.00035 -0.00016 1.14610 D19 -0.99592 0.00005 0.00039 0.00007 0.00045 -0.99547 D20 1.08648 0.00004 0.00036 -0.00001 0.00036 1.08683 D21 -3.09013 0.00005 0.00034 0.00007 0.00041 -3.08973 D22 3.12161 -0.00002 0.00036 0.00006 0.00042 3.12204 D23 -1.07917 -0.00003 0.00034 -0.00002 0.00032 -1.07884 D24 1.02741 -0.00002 0.00032 0.00006 0.00038 1.02778 D25 1.08534 -0.00001 0.00042 0.00022 0.00064 1.08598 D26 -3.11544 -0.00002 0.00040 0.00014 0.00054 -3.11490 D27 -1.00886 -0.00002 0.00037 0.00022 0.00059 -1.00827 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000728 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-3.939139D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5304 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0922 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0908 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.523 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5379 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0945 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9911 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0883 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0867 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0922 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0941 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0926 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.6469 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.4935 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.7651 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.0204 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.7441 -DE/DX = 0.0 ! ! A6 A(7,1,8) 108.032 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.5374 -DE/DX = -0.0001 ! ! A8 A(1,2,5) 111.0151 -DE/DX = 0.0002 ! ! A9 A(1,2,12) 108.7866 -DE/DX = -0.0002 ! ! A10 A(3,2,5) 108.3871 -DE/DX = 0.0 ! ! A11 A(3,2,12) 107.8663 -DE/DX = 0.0 ! ! A12 A(5,2,12) 108.1077 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.3105 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.3606 -DE/DX = -0.0001 ! ! A15 A(2,3,14) 112.0579 -DE/DX = 0.0001 ! ! A16 A(4,3,13) 104.9438 -DE/DX = -0.0002 ! ! A17 A(4,3,14) 103.9772 -DE/DX = 0.0002 ! ! A18 A(13,3,14) 109.6407 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.3709 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.1679 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.6749 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.5955 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.8714 -DE/DX = 0.0 ! ! A24 A(10,5,11) 108.001 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -178.9864 -DE/DX = 0.0001 ! ! D2 D(6,1,2,5) 59.327 -DE/DX = 0.0 ! ! D3 D(6,1,2,12) -59.5131 -DE/DX = -0.0001 ! ! D4 D(7,1,2,3) -58.743 -DE/DX = 0.0001 ! ! D5 D(7,1,2,5) 179.5704 -DE/DX = 0.0 ! ! D6 D(7,1,2,12) 60.7303 -DE/DX = -0.0001 ! ! D7 D(8,1,2,3) 61.5951 -DE/DX = 0.0001 ! ! D8 D(8,1,2,5) -60.0914 -DE/DX = 0.0 ! ! D9 D(8,1,2,12) -178.9316 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) 68.4002 -DE/DX = -0.0005 ! ! D11 D(1,2,3,13) -50.3422 -DE/DX = -0.0002 ! ! D12 D(1,2,3,14) -174.3177 -DE/DX = -0.0002 ! ! D13 D(5,2,3,4) -168.4318 -DE/DX = -0.0003 ! ! D14 D(5,2,3,13) 72.8257 -DE/DX = 0.0 ! ! D15 D(5,2,3,14) -51.1497 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -51.6066 -DE/DX = -0.0003 ! ! D17 D(12,2,3,13) -170.3491 -DE/DX = 0.0 ! ! D18 D(12,2,3,14) 65.6754 -DE/DX = 0.0 ! ! D19 D(1,2,5,9) -57.0622 -DE/DX = 0.0 ! ! D20 D(1,2,5,10) 62.2507 -DE/DX = 0.0 ! ! D21 D(1,2,5,11) -177.0516 -DE/DX = 0.0 ! ! D22 D(3,2,5,9) 178.8553 -DE/DX = 0.0 ! ! D23 D(3,2,5,10) -61.8318 -DE/DX = 0.0 ! ! D24 D(3,2,5,11) 58.866 -DE/DX = 0.0 ! ! D25 D(12,2,5,9) 62.1857 -DE/DX = 0.0 ! ! D26 D(12,2,5,10) -178.5014 -DE/DX = 0.0 ! ! D27 D(12,2,5,11) -57.8036 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00829800 RMS(Int)= 0.00623459 Iteration 2 RMS(Cart)= 0.00007496 RMS(Int)= 0.00623438 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00623438 Iteration 1 RMS(Cart)= 0.00522959 RMS(Int)= 0.00392867 Iteration 2 RMS(Cart)= 0.00329560 RMS(Int)= 0.00436245 Iteration 3 RMS(Cart)= 0.00207661 RMS(Int)= 0.00499923 Iteration 4 RMS(Cart)= 0.00130842 RMS(Int)= 0.00549686 Iteration 5 RMS(Cart)= 0.00082437 RMS(Int)= 0.00583855 Iteration 6 RMS(Cart)= 0.00051938 RMS(Int)= 0.00606301 Iteration 7 RMS(Cart)= 0.00032723 RMS(Int)= 0.00620766 Iteration 8 RMS(Cart)= 0.00020616 RMS(Int)= 0.00629997 Iteration 9 RMS(Cart)= 0.00012988 RMS(Int)= 0.00635858 Iteration 10 RMS(Cart)= 0.00008183 RMS(Int)= 0.00639568 Iteration 11 RMS(Cart)= 0.00005155 RMS(Int)= 0.00641912 Iteration 12 RMS(Cart)= 0.00003248 RMS(Int)= 0.00643391 Iteration 13 RMS(Cart)= 0.00002046 RMS(Int)= 0.00644324 Iteration 14 RMS(Cart)= 0.00001289 RMS(Int)= 0.00644912 Iteration 15 RMS(Cart)= 0.00000812 RMS(Int)= 0.00645283 Iteration 16 RMS(Cart)= 0.00000512 RMS(Int)= 0.00645517 Iteration 17 RMS(Cart)= 0.00000322 RMS(Int)= 0.00645664 Iteration 18 RMS(Cart)= 0.00000203 RMS(Int)= 0.00645757 Iteration 19 RMS(Cart)= 0.00000128 RMS(Int)= 0.00645815 Iteration 20 RMS(Cart)= 0.00000081 RMS(Int)= 0.00645852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036475 -0.209008 -0.082013 2 6 0 0.075738 0.051780 1.421762 3 6 0 1.479840 -0.185606 1.961844 4 35 0 2.785458 1.211160 1.405115 5 6 0 -0.897756 -0.867732 2.178026 6 1 0 -1.054094 -0.020114 -0.430888 7 1 0 0.639522 0.431393 -0.650249 8 1 0 0.207816 -1.250244 -0.314558 9 1 0 -1.919923 -0.710567 1.826698 10 1 0 -0.651416 -1.921585 2.017470 11 1 0 -0.879939 -0.676983 3.253738 12 1 0 -0.196641 1.089049 1.640600 13 1 0 1.902237 -1.138414 1.648676 14 1 0 1.503743 -0.114222 3.045895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530340 0.000000 3 C 2.545016 1.523005 0.000000 4 Br 3.491666 2.947375 1.991366 0.000000 5 C 2.506690 1.537897 2.482940 4.299447 0.000000 6 H 1.092220 2.171175 3.489036 4.430474 2.747604 7 H 1.090861 2.180639 2.812445 3.072067 3.471323 8 H 1.094499 2.174286 2.816648 3.957274 2.753467 9 H 2.728024 2.174352 3.442708 5.100135 1.092226 10 H 2.778290 2.185815 2.749358 4.690540 1.094106 11 H 3.472415 2.191016 2.734776 4.518587 1.092639 12 H 2.162868 1.094535 2.130383 2.993873 2.146947 13 H 2.760015 2.191838 1.088273 2.521884 2.862419 14 H 3.487845 2.169001 1.086662 2.468114 2.662362 6 7 8 9 10 6 H 0.000000 7 H 1.766440 0.000000 8 H 1.766118 1.768322 0.000000 9 H 2.514574 3.740334 3.066514 0.000000 10 H 3.126052 3.784145 2.574361 1.764106 0.000000 11 H 3.746769 4.333402 3.774199 1.766108 1.769072 12 H 2.501306 2.525800 3.075471 2.498591 3.068024 13 H 3.783527 3.056763 2.595738 3.850150 2.696388 14 H 4.317338 3.834847 3.776588 3.682874 2.994817 11 12 13 14 11 H 0.000000 12 H 2.487566 0.000000 13 H 3.244942 3.060547 0.000000 14 H 2.458016 2.512771 1.777636 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.4297212 1.3571087 1.2114724 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 325.4230079047 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 off. 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-13362/726568/Gau-385.chk" B after Tr= 0.035519 0.029446 0.015156 Rot= 0.999975 -0.003674 0.005116 -0.003270 Ang= -0.81 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04977565 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001895604 0.003217826 -0.000804219 2 6 -0.001597319 -0.004835414 -0.000716937 3 6 -0.001122965 0.002990555 0.003678309 4 35 0.000330236 -0.001168838 -0.002175906 5 6 0.000061977 0.000368011 0.002290769 6 1 0.000132202 0.000096175 -0.000017204 7 1 0.000159211 0.000080380 -0.000512922 8 1 0.000030575 0.000166656 0.000321685 9 1 0.000073310 0.000042783 -0.000007736 10 1 0.000046871 0.000083542 0.000005491 11 1 -0.000211092 -0.000201758 0.000205782 12 1 0.000056027 -0.000171104 -0.001344562 13 1 0.000405537 0.000817875 -0.001140974 14 1 -0.000260175 -0.001486689 0.000218425 ------------------------------------------------------------------- Cartesian Forces: Max 0.004835414 RMS 0.001408068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003674082 RMS 0.000950513 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 21 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00235 0.00336 0.01738 0.04119 0.04302 Eigenvalues --- 0.04825 0.04949 0.05383 0.05481 0.05549 Eigenvalues --- 0.05610 0.11355 0.12274 0.12802 0.13462 Eigenvalues --- 0.14452 0.15004 0.15649 0.16212 0.17468 Eigenvalues --- 0.17797 0.18959 0.23650 0.27753 0.29457 Eigenvalues --- 0.31099 0.34016 0.34231 0.34353 0.34599 Eigenvalues --- 0.34701 0.34945 0.35045 0.35449 0.35587 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.89559513D-04 EMin= 2.35392538D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02177296 RMS(Int)= 0.00033212 Iteration 2 RMS(Cart)= 0.00034110 RMS(Int)= 0.00005232 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00005232 Iteration 1 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89192 0.00023 0.00000 -0.00016 -0.00016 2.89176 R2 2.06400 -0.00010 0.00000 -0.00008 -0.00008 2.06392 R3 2.06143 0.00041 0.00000 0.00062 0.00062 2.06205 R4 2.06830 -0.00022 0.00000 0.00000 0.00000 2.06831 R5 2.87806 -0.00057 0.00000 0.00010 0.00010 2.87816 R6 2.90620 0.00107 0.00000 0.00011 0.00011 2.90632 R7 2.06837 -0.00044 0.00000 -0.00086 -0.00086 2.06751 R8 3.76314 0.00000 0.00000 0.00150 0.00150 3.76464 R9 2.05654 -0.00023 0.00000 -0.00041 -0.00041 2.05613 R10 2.05349 0.00011 0.00000 -0.00005 -0.00005 2.05344 R11 2.06401 -0.00006 0.00000 0.00041 0.00041 2.06442 R12 2.06756 -0.00007 0.00000 0.00039 0.00039 2.06795 R13 2.06479 0.00016 0.00000 -0.00015 -0.00015 2.06464 A1 1.93127 0.00003 0.00000 0.00215 0.00215 1.93342 A2 1.94591 0.00057 0.00000 -0.00011 -0.00011 1.94580 A3 1.93321 -0.00052 0.00000 -0.00080 -0.00080 1.93241 A4 1.88541 -0.00024 0.00000 -0.00061 -0.00062 1.88479 A5 1.88033 0.00019 0.00000 -0.00043 -0.00043 1.87990 A6 1.88546 -0.00005 0.00000 -0.00025 -0.00025 1.88521 A7 1.97088 -0.00170 0.00000 -0.01050 -0.01060 1.96028 A8 1.91231 0.00350 0.00000 0.02242 0.02247 1.93478 A9 1.91741 -0.00140 0.00000 -0.01386 -0.01393 1.90348 A10 1.89232 -0.00092 0.00000 -0.00018 -0.00013 1.89218 A11 1.88203 0.00102 0.00000 0.00219 0.00207 1.88411 A12 1.88681 -0.00051 0.00000 0.00011 0.00018 1.88698 A13 1.97794 -0.00085 0.00000 -0.00249 -0.00264 1.97529 A14 1.97387 -0.00080 0.00000 -0.00906 -0.00914 1.96473 A15 1.94315 0.00104 0.00000 0.01233 0.01230 1.95545 A16 1.85373 -0.00110 0.00000 -0.01951 -0.01969 1.83404 A17 1.79097 0.00189 0.00000 0.01931 0.01921 1.81018 A18 1.91352 -0.00002 0.00000 0.00077 0.00081 1.91433 A19 1.92643 -0.00015 0.00000 0.00051 0.00051 1.92695 A20 1.94037 -0.00015 0.00000 0.00101 0.00101 1.94138 A21 1.94919 0.00050 0.00000 0.00037 0.00037 1.94956 A22 1.87770 0.00009 0.00000 -0.00138 -0.00138 1.87632 A23 1.88264 -0.00014 0.00000 -0.00026 -0.00026 1.88238 A24 1.88489 -0.00015 0.00000 -0.00038 -0.00038 1.88451 D1 -3.13346 0.00029 0.00000 0.01535 0.01529 -3.11817 D2 1.03857 0.00013 0.00000 0.00676 0.00674 1.04531 D3 -1.03181 -0.00052 0.00000 0.00140 0.00148 -1.03033 D4 -1.03462 0.00039 0.00000 0.01595 0.01589 -1.01873 D5 3.13741 0.00023 0.00000 0.00736 0.00734 -3.13843 D6 1.06703 -0.00042 0.00000 0.00200 0.00208 1.06911 D7 1.06560 0.00037 0.00000 0.01502 0.01496 1.08056 D8 -1.04555 0.00020 0.00000 0.00643 0.00641 -1.03914 D9 -3.11594 -0.00045 0.00000 0.00107 0.00115 -3.11479 D10 1.25663 -0.00367 0.00000 0.00000 0.00001 1.25664 D11 -0.85448 -0.00097 0.00000 0.03462 0.03456 -0.81992 D12 -3.01815 -0.00114 0.00000 0.03088 0.03091 -2.98724 D13 -2.90407 -0.00100 0.00000 0.02142 0.02142 -2.88265 D14 1.26801 0.00171 0.00000 0.05604 0.05596 1.32397 D15 -0.89567 0.00154 0.00000 0.05230 0.05232 -0.84335 D16 -0.86512 -0.00154 0.00000 0.02263 0.02267 -0.84245 D17 -2.97623 0.00117 0.00000 0.05725 0.05722 -2.91901 D18 1.14328 0.00099 0.00000 0.05351 0.05357 1.19685 D19 -1.00061 -0.00012 0.00000 0.01059 0.01059 -0.99002 D20 1.08170 -0.00021 0.00000 0.00986 0.00986 1.09155 D21 -3.09486 -0.00017 0.00000 0.01033 0.01033 -3.08453 D22 3.12452 0.00035 0.00000 0.00943 0.00939 3.13390 D23 -1.07637 0.00026 0.00000 0.00869 0.00865 -1.06771 D24 1.03026 0.00030 0.00000 0.00917 0.00913 1.03939 D25 1.08864 -0.00009 0.00000 0.00688 0.00691 1.09555 D26 -3.11224 -0.00018 0.00000 0.00614 0.00618 -3.10607 D27 -1.00562 -0.00014 0.00000 0.00662 0.00665 -0.99897 Item Value Threshold Converged? Maximum Force 0.002015 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.082568 0.001800 NO RMS Displacement 0.021808 0.001200 NO Predicted change in Energy=-1.984420D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027307 -0.208390 -0.084498 2 6 0 0.068418 0.044925 1.421604 3 6 0 1.474411 -0.187737 1.958969 4 35 0 2.767376 1.224816 1.409751 5 6 0 -0.903022 -0.864566 2.192604 6 1 0 -1.038635 -0.011667 -0.446943 7 1 0 0.660470 0.429774 -0.641636 8 1 0 0.213270 -1.250284 -0.317977 9 1 0 -1.925569 -0.717704 1.837271 10 1 0 -0.653903 -1.920721 2.051184 11 1 0 -0.887695 -0.655176 3.264804 12 1 0 -0.203334 1.084616 1.627040 13 1 0 1.907567 -1.121064 1.605209 14 1 0 1.506063 -0.157915 3.044733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530253 0.000000 3 C 2.536008 1.523059 0.000000 4 Br 3.478091 2.945617 1.992161 0.000000 5 C 2.526388 1.537957 2.482915 4.295369 0.000000 6 H 1.092177 2.172611 3.483506 4.411567 2.777236 7 H 1.091190 2.180732 2.794094 3.046200 3.486078 8 H 1.094501 2.173636 2.811399 3.954064 2.774510 9 H 2.748816 2.174940 3.443187 5.097047 1.092443 10 H 2.808173 2.186752 2.746171 4.691587 1.094314 11 H 3.486790 2.191274 2.739206 4.509449 1.092562 12 H 2.152257 1.094080 2.131639 2.981943 2.146797 13 H 2.726136 2.185340 1.088057 2.506118 2.882748 14 H 3.485091 2.177732 1.086635 2.485161 2.651258 6 7 8 9 10 6 H 0.000000 7 H 1.766277 0.000000 8 H 1.765807 1.768428 0.000000 9 H 2.550054 3.761553 3.082753 0.000000 10 H 3.167514 3.808370 2.610440 1.763560 0.000000 11 H 3.770140 4.339839 3.795075 1.766053 1.768937 12 H 2.490175 2.514332 3.067313 2.501729 3.068381 13 H 3.757952 3.001443 2.566317 3.861280 2.720198 14 H 4.323041 3.827496 3.764625 3.680682 2.959743 11 12 13 14 11 H 0.000000 12 H 2.485457 0.000000 13 H 3.284021 3.053097 0.000000 14 H 2.454745 2.544755 1.777946 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3727227 1.3626825 1.2153035 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 325.6104931282 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.92D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.010700 -0.003499 0.002680 Rot= 0.999996 0.000255 0.000608 -0.002564 Ang= 0.30 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04998076 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000383145 0.001196299 -0.000413822 2 6 -0.000360365 -0.002178408 0.000015960 3 6 0.000100145 0.001482853 0.001294127 4 35 0.000084226 -0.000606534 -0.000861354 5 6 -0.000340514 -0.000155700 0.000030775 6 1 -0.000007123 0.000069112 0.000034311 7 1 -0.000005751 0.000032662 -0.000000863 8 1 -0.000000296 0.000046858 0.000070442 9 1 0.000095058 0.000040994 0.000007242 10 1 0.000076992 0.000115604 -0.000016669 11 1 0.000057972 0.000047887 0.000018451 12 1 -0.000050952 0.000044989 -0.000135917 13 1 -0.000029398 -0.000015551 -0.000043698 14 1 -0.000003138 -0.000121066 0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.002178408 RMS 0.000531347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001383187 RMS 0.000291469 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 21 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.05D-04 DEPred=-1.98D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 1.0163D+00 4.0820D-01 Trust test= 1.03D+00 RLast= 1.36D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00336 0.01670 0.04088 0.04327 Eigenvalues --- 0.04850 0.04921 0.05377 0.05475 0.05540 Eigenvalues --- 0.05604 0.11374 0.12298 0.12787 0.13501 Eigenvalues --- 0.14445 0.14978 0.15576 0.16217 0.17490 Eigenvalues --- 0.17805 0.18990 0.23534 0.27764 0.29425 Eigenvalues --- 0.31148 0.34035 0.34232 0.34356 0.34596 Eigenvalues --- 0.34700 0.34941 0.35046 0.35435 0.35572 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.87399474D-06 EMin= 2.35409524D-03 Quartic linear search produced a step of 0.05710. Iteration 1 RMS(Cart)= 0.00187819 RMS(Int)= 0.00000404 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000334 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000334 Iteration 1 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89176 0.00006 -0.00001 0.00037 0.00036 2.89212 R2 2.06392 0.00001 -0.00000 0.00003 0.00003 2.06395 R3 2.06205 0.00002 0.00004 -0.00002 0.00001 2.06206 R4 2.06831 -0.00006 0.00000 -0.00015 -0.00015 2.06816 R5 2.87816 0.00017 0.00001 0.00087 0.00088 2.87904 R6 2.90632 0.00006 0.00001 -0.00005 -0.00004 2.90628 R7 2.06751 0.00003 -0.00005 0.00016 0.00012 2.06763 R8 3.76464 -0.00014 0.00009 -0.00134 -0.00125 3.76339 R9 2.05613 0.00002 -0.00002 0.00010 0.00007 2.05620 R10 2.05344 -0.00000 -0.00000 -0.00004 -0.00004 2.05340 R11 2.06442 -0.00009 0.00002 -0.00029 -0.00027 2.06415 R12 2.06795 -0.00009 0.00002 -0.00028 -0.00026 2.06769 R13 2.06464 0.00003 -0.00001 0.00005 0.00004 2.06468 A1 1.93342 -0.00006 0.00012 -0.00063 -0.00050 1.93291 A2 1.94580 0.00000 -0.00001 -0.00021 -0.00021 1.94559 A3 1.93241 -0.00006 -0.00005 0.00000 -0.00004 1.93237 A4 1.88479 0.00001 -0.00004 -0.00020 -0.00023 1.88456 A5 1.87990 0.00007 -0.00002 0.00061 0.00059 1.88049 A6 1.88521 0.00004 -0.00001 0.00047 0.00045 1.88567 A7 1.96028 -0.00025 -0.00061 -0.00005 -0.00067 1.95961 A8 1.93478 0.00061 0.00128 -0.00028 0.00100 1.93578 A9 1.90348 -0.00044 -0.00080 -0.00100 -0.00180 1.90168 A10 1.89218 0.00005 -0.00001 0.00106 0.00106 1.89324 A11 1.88411 0.00006 0.00012 0.00020 0.00031 1.88441 A12 1.88698 -0.00004 0.00001 0.00010 0.00012 1.88710 A13 1.97529 -0.00021 -0.00015 -0.00059 -0.00075 1.97455 A14 1.96473 -0.00032 -0.00052 -0.00070 -0.00122 1.96351 A15 1.95545 0.00035 0.00070 0.00007 0.00077 1.95622 A16 1.83404 -0.00037 -0.00112 0.00102 -0.00012 1.83391 A17 1.81018 0.00060 0.00110 0.00061 0.00170 1.81188 A18 1.91433 -0.00002 0.00005 -0.00027 -0.00022 1.91411 A19 1.92695 -0.00003 0.00003 -0.00012 -0.00009 1.92685 A20 1.94138 -0.00011 0.00006 -0.00076 -0.00070 1.94069 A21 1.94956 -0.00007 0.00002 -0.00079 -0.00077 1.94880 A22 1.87632 0.00009 -0.00008 0.00090 0.00082 1.87715 A23 1.88238 0.00006 -0.00001 0.00050 0.00049 1.88287 A24 1.88451 0.00008 -0.00002 0.00037 0.00035 1.88486 D1 -3.11817 0.00025 0.00087 0.00285 0.00372 -3.11445 D2 1.04531 -0.00007 0.00039 0.00173 0.00211 1.04742 D3 -1.03033 -0.00012 0.00008 0.00240 0.00248 -1.02785 D4 -1.01873 0.00022 0.00091 0.00204 0.00294 -1.01579 D5 -3.13843 -0.00010 0.00042 0.00091 0.00133 -3.13710 D6 1.06911 -0.00015 0.00012 0.00158 0.00171 1.07081 D7 1.08056 0.00024 0.00085 0.00249 0.00334 1.08390 D8 -1.03914 -0.00009 0.00037 0.00137 0.00173 -1.03741 D9 -3.11479 -0.00014 0.00007 0.00204 0.00211 -3.11268 D10 1.25664 -0.00138 0.00000 0.00000 -0.00000 1.25664 D11 -0.81992 -0.00051 0.00197 -0.00040 0.00157 -0.81835 D12 -2.98724 -0.00052 0.00177 0.00044 0.00220 -2.98504 D13 -2.88265 -0.00075 0.00122 0.00035 0.00158 -2.88108 D14 1.32397 0.00012 0.00320 -0.00005 0.00314 1.32711 D15 -0.84335 0.00012 0.00299 0.00079 0.00378 -0.83957 D16 -0.84245 -0.00073 0.00129 0.00115 0.00244 -0.84001 D17 -2.91901 0.00014 0.00327 0.00074 0.00401 -2.91500 D18 1.19685 0.00014 0.00306 0.00158 0.00465 1.20150 D19 -0.99002 0.00010 0.00060 0.00088 0.00148 -0.98853 D20 1.09155 0.00012 0.00056 0.00144 0.00200 1.09356 D21 -3.08453 0.00009 0.00059 0.00084 0.00143 -3.08310 D22 3.13390 -0.00002 0.00054 0.00041 0.00094 3.13484 D23 -1.06771 0.00001 0.00049 0.00097 0.00146 -1.06625 D24 1.03939 -0.00002 0.00052 0.00037 0.00089 1.04028 D25 1.09555 -0.00010 0.00039 -0.00045 -0.00005 1.09550 D26 -3.10607 -0.00007 0.00035 0.00011 0.00047 -3.10560 D27 -0.99897 -0.00010 0.00038 -0.00048 -0.00010 -0.99907 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.005716 0.001800 NO RMS Displacement 0.001879 0.001200 NO Predicted change in Energy=-1.542969D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026761 -0.208656 -0.084482 2 6 0 0.068141 0.044013 1.421972 3 6 0 1.474925 -0.187737 1.958975 4 35 0 2.764886 1.226643 1.409798 5 6 0 -0.903773 -0.864666 2.193292 6 1 0 -1.037388 -0.009071 -0.447367 7 1 0 0.662738 0.428538 -0.640617 8 1 0 0.211711 -1.250942 -0.317999 9 1 0 -1.925887 -0.718351 1.836923 10 1 0 -0.653502 -1.920605 2.053369 11 1 0 -0.888743 -0.653385 3.265146 12 1 0 -0.203891 1.084011 1.625798 13 1 0 1.908382 -1.119946 1.602531 14 1 0 1.507272 -0.160940 3.044776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530442 0.000000 3 C 2.535984 1.523522 0.000000 4 Br 3.476528 2.944689 1.991498 0.000000 5 C 2.527400 1.537936 2.484218 4.294938 0.000000 6 H 1.092193 2.172427 3.483406 4.408325 2.779024 7 H 1.091197 2.180752 2.792368 3.043057 3.486742 8 H 1.094422 2.173711 2.812601 3.955049 2.774904 9 H 2.749230 2.174748 3.444121 5.095958 1.092302 10 H 2.809623 2.186127 2.746260 4.690920 1.094175 11 H 3.487235 2.190726 2.740408 4.508417 1.092584 12 H 2.151144 1.094140 2.132316 2.980040 2.146911 13 H 2.724196 2.184923 1.088096 2.505439 2.884854 14 H 3.485369 2.178669 1.086614 2.485987 2.652055 6 7 8 9 10 6 H 0.000000 7 H 1.766146 0.000000 8 H 1.766133 1.768660 0.000000 9 H 2.551566 3.762251 3.081666 0.000000 10 H 3.170964 3.809005 2.611595 1.763867 0.000000 11 H 3.770941 4.339658 3.795656 1.766270 1.769064 12 H 2.487480 2.513430 3.066444 2.501670 3.068010 13 H 3.756818 2.996855 2.565987 3.862361 2.721683 14 H 4.323589 3.826597 3.764949 3.681874 2.957745 11 12 13 14 11 H 0.000000 12 H 2.484961 0.000000 13 H 3.287229 3.052813 0.000000 14 H 2.456004 2.547839 1.777823 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3694005 1.3633971 1.2159068 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 325.6578890499 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.93D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.001575 -0.000782 0.000146 Rot= 1.000000 0.000045 0.000023 -0.000376 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04998240 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000295175 0.001168461 -0.000263636 2 6 -0.000254162 -0.001899943 -0.000069819 3 6 -0.000200326 0.001267052 0.001084478 4 35 0.000194036 -0.000514862 -0.000799358 5 6 -0.000063275 -0.000029959 -0.000014038 6 1 -0.000001745 0.000005685 0.000006806 7 1 0.000000366 0.000005007 0.000006396 8 1 -0.000002413 0.000011022 0.000011128 9 1 0.000019353 0.000009153 0.000000944 10 1 0.000008361 0.000008765 0.000002636 11 1 0.000012747 0.000002566 0.000007153 12 1 -0.000006799 0.000004720 -0.000000005 13 1 -0.000001961 -0.000018218 0.000013767 14 1 0.000000643 -0.000019450 0.000013547 ------------------------------------------------------------------- Cartesian Forces: Max 0.001899943 RMS 0.000462190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001240617 RMS 0.000255321 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 21 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.65D-06 DEPred=-1.54D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-02 DXNew= 1.0163D+00 3.8357D-02 Trust test= 1.07D+00 RLast= 1.28D-02 DXMaxT set to 6.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00239 0.00334 0.01705 0.04065 0.04281 Eigenvalues --- 0.04853 0.04909 0.05353 0.05475 0.05538 Eigenvalues --- 0.05604 0.11399 0.12239 0.12767 0.13390 Eigenvalues --- 0.14494 0.14832 0.15496 0.16201 0.17492 Eigenvalues --- 0.17867 0.18952 0.22730 0.27755 0.29344 Eigenvalues --- 0.31194 0.34012 0.34219 0.34350 0.34591 Eigenvalues --- 0.34699 0.34919 0.35060 0.35354 0.35552 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.04461243D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00772 -0.00772 Iteration 1 RMS(Cart)= 0.00022233 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89212 0.00002 0.00000 0.00011 0.00011 2.89223 R2 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R3 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R4 2.06816 -0.00001 -0.00000 -0.00004 -0.00005 2.06811 R5 2.87904 -0.00001 0.00001 0.00000 0.00001 2.87905 R6 2.90628 0.00002 -0.00000 0.00006 0.00006 2.90634 R7 2.06763 0.00001 0.00000 0.00002 0.00002 2.06764 R8 3.76339 -0.00002 -0.00001 -0.00017 -0.00018 3.76320 R9 2.05620 0.00001 0.00000 0.00004 0.00004 2.05624 R10 2.05340 0.00001 -0.00000 0.00004 0.00004 2.05344 R11 2.06415 -0.00002 -0.00000 -0.00006 -0.00006 2.06409 R12 2.06769 -0.00001 -0.00000 -0.00003 -0.00003 2.06766 R13 2.06468 0.00001 0.00000 0.00002 0.00002 2.06471 A1 1.93291 -0.00001 -0.00000 -0.00007 -0.00007 1.93284 A2 1.94559 -0.00001 -0.00000 -0.00005 -0.00005 1.94554 A3 1.93237 -0.00001 -0.00000 -0.00005 -0.00005 1.93232 A4 1.88456 0.00001 -0.00000 -0.00000 -0.00001 1.88456 A5 1.88049 0.00001 0.00000 0.00009 0.00009 1.88058 A6 1.88567 0.00001 0.00000 0.00009 0.00009 1.88576 A7 1.95961 -0.00016 -0.00001 -0.00012 -0.00012 1.95949 A8 1.93578 0.00050 0.00001 -0.00006 -0.00006 1.93573 A9 1.90168 -0.00036 -0.00001 -0.00002 -0.00003 1.90164 A10 1.89324 0.00001 0.00001 0.00018 0.00019 1.89343 A11 1.88441 0.00001 0.00000 0.00005 0.00005 1.88446 A12 1.88710 -0.00001 0.00000 -0.00002 -0.00002 1.88708 A13 1.97455 -0.00005 -0.00001 -0.00013 -0.00013 1.97441 A14 1.96351 -0.00024 -0.00001 -0.00004 -0.00004 1.96346 A15 1.95622 0.00026 0.00001 0.00004 0.00005 1.95626 A16 1.83391 -0.00043 -0.00000 0.00016 0.00016 1.83407 A17 1.81188 0.00048 0.00001 0.00016 0.00017 1.81206 A18 1.91411 -0.00001 -0.00000 -0.00018 -0.00019 1.91392 A19 1.92685 -0.00001 -0.00000 -0.00007 -0.00007 1.92678 A20 1.94069 -0.00001 -0.00001 -0.00005 -0.00006 1.94063 A21 1.94880 -0.00001 -0.00001 -0.00010 -0.00011 1.94869 A22 1.87715 0.00001 0.00001 0.00015 0.00016 1.87731 A23 1.88287 0.00001 0.00000 0.00009 0.00009 1.88297 A24 1.88486 0.00000 0.00000 -0.00001 -0.00001 1.88486 D1 -3.11445 0.00020 0.00003 0.00011 0.00014 -3.11430 D2 1.04742 -0.00006 0.00002 0.00001 0.00002 1.04744 D3 -1.02785 -0.00013 0.00002 0.00009 0.00011 -1.02774 D4 -1.01579 0.00019 0.00002 0.00003 0.00006 -1.01573 D5 -3.13710 -0.00006 0.00001 -0.00007 -0.00006 -3.13717 D6 1.07081 -0.00013 0.00001 0.00001 0.00002 1.07083 D7 1.08390 0.00020 0.00003 0.00008 0.00010 1.08401 D8 -1.03741 -0.00006 0.00001 -0.00003 -0.00001 -1.03743 D9 -3.11268 -0.00013 0.00002 0.00005 0.00007 -3.11262 D10 1.25664 -0.00124 -0.00000 0.00000 -0.00000 1.25664 D11 -0.81835 -0.00048 0.00001 -0.00010 -0.00008 -0.81844 D12 -2.98504 -0.00047 0.00002 0.00014 0.00016 -2.98488 D13 -2.88108 -0.00071 0.00001 -0.00003 -0.00002 -2.88110 D14 1.32711 0.00006 0.00002 -0.00013 -0.00010 1.32701 D15 -0.83957 0.00006 0.00003 0.00011 0.00014 -0.83943 D16 -0.84001 -0.00070 0.00002 0.00006 0.00008 -0.83992 D17 -2.91500 0.00006 0.00003 -0.00003 0.00000 -2.91500 D18 1.20150 0.00006 0.00004 0.00021 0.00025 1.20174 D19 -0.98853 0.00009 0.00001 -0.00049 -0.00048 -0.98902 D20 1.09356 0.00010 0.00002 -0.00038 -0.00037 1.09319 D21 -3.08310 0.00009 0.00001 -0.00050 -0.00049 -3.08358 D22 3.13484 -0.00004 0.00001 -0.00043 -0.00042 3.13442 D23 -1.06625 -0.00004 0.00001 -0.00032 -0.00030 -1.06656 D24 1.04028 -0.00005 0.00001 -0.00043 -0.00042 1.03985 D25 1.09550 -0.00006 -0.00000 -0.00057 -0.00057 1.09493 D26 -3.10560 -0.00005 0.00000 -0.00046 -0.00045 -3.10605 D27 -0.99907 -0.00006 -0.00000 -0.00057 -0.00057 -0.99964 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000781 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-3.463482D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5304 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0922 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0912 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5235 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5379 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0941 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9915 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0881 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0866 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0923 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0942 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0926 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.7478 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.474 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.7165 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.9774 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.744 -DE/DX = 0.0 ! ! A6 A(7,1,8) 108.0408 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.2776 -DE/DX = -0.0002 ! ! A8 A(1,2,5) 110.9121 -DE/DX = 0.0005 ! ! A9 A(1,2,12) 108.9581 -DE/DX = -0.0004 ! ! A10 A(3,2,5) 108.4746 -DE/DX = 0.0 ! ! A11 A(3,2,12) 107.9689 -DE/DX = 0.0 ! ! A12 A(5,2,12) 108.1228 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.1332 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.5007 -DE/DX = -0.0002 ! ! A15 A(2,3,14) 112.0829 -DE/DX = 0.0003 ! ! A16 A(4,3,13) 105.0755 -DE/DX = -0.0004 ! ! A17 A(4,3,14) 103.8132 -DE/DX = 0.0005 ! ! A18 A(13,3,14) 109.6704 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.4006 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.1931 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.6579 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.5526 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.8806 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9946 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -178.4447 -DE/DX = 0.0002 ! ! D2 D(6,1,2,5) 60.0128 -DE/DX = -0.0001 ! ! D3 D(6,1,2,12) -58.8913 -DE/DX = -0.0001 ! ! D4 D(7,1,2,3) -58.2003 -DE/DX = 0.0002 ! ! D5 D(7,1,2,5) -179.7428 -DE/DX = -0.0001 ! ! D6 D(7,1,2,12) 61.3531 -DE/DX = -0.0001 ! ! D7 D(8,1,2,3) 62.1031 -DE/DX = 0.0002 ! ! D8 D(8,1,2,5) -59.4395 -DE/DX = -0.0001 ! ! D9 D(8,1,2,12) -178.3436 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) 72.0002 -DE/DX = -0.0012 ! ! D11 D(1,2,3,13) -46.8883 -DE/DX = -0.0005 ! ! D12 D(1,2,3,14) -171.0302 -DE/DX = -0.0005 ! ! D13 D(5,2,3,4) -165.0736 -DE/DX = -0.0007 ! ! D14 D(5,2,3,13) 76.038 -DE/DX = 0.0001 ! ! D15 D(5,2,3,14) -48.104 -DE/DX = 0.0001 ! ! D16 D(12,2,3,4) -48.1289 -DE/DX = -0.0007 ! ! D17 D(12,2,3,13) -167.0174 -DE/DX = 0.0001 ! ! D18 D(12,2,3,14) 68.8407 -DE/DX = 0.0001 ! ! D19 D(1,2,5,9) -56.6388 -DE/DX = 0.0001 ! ! D20 D(1,2,5,10) 62.6561 -DE/DX = 0.0001 ! ! D21 D(1,2,5,11) -176.6485 -DE/DX = 0.0001 ! ! D22 D(3,2,5,9) 179.6133 -DE/DX = 0.0 ! ! D23 D(3,2,5,10) -61.0918 -DE/DX = 0.0 ! ! D24 D(3,2,5,11) 59.6036 -DE/DX = 0.0 ! ! D25 D(12,2,5,9) 62.7675 -DE/DX = -0.0001 ! ! D26 D(12,2,5,10) -177.9376 -DE/DX = -0.0001 ! ! D27 D(12,2,5,11) -57.2422 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00833453 RMS(Int)= 0.00623541 Iteration 2 RMS(Cart)= 0.00007408 RMS(Int)= 0.00623520 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00623520 Iteration 1 RMS(Cart)= 0.00525354 RMS(Int)= 0.00393025 Iteration 2 RMS(Cart)= 0.00331136 RMS(Int)= 0.00436413 Iteration 3 RMS(Cart)= 0.00208701 RMS(Int)= 0.00500126 Iteration 4 RMS(Cart)= 0.00131528 RMS(Int)= 0.00549932 Iteration 5 RMS(Cart)= 0.00082890 RMS(Int)= 0.00584141 Iteration 6 RMS(Cart)= 0.00052237 RMS(Int)= 0.00606620 Iteration 7 RMS(Cart)= 0.00032919 RMS(Int)= 0.00621109 Iteration 8 RMS(Cart)= 0.00020745 RMS(Int)= 0.00630359 Iteration 9 RMS(Cart)= 0.00013073 RMS(Int)= 0.00636233 Iteration 10 RMS(Cart)= 0.00008238 RMS(Int)= 0.00639952 Iteration 11 RMS(Cart)= 0.00005192 RMS(Int)= 0.00642302 Iteration 12 RMS(Cart)= 0.00003272 RMS(Int)= 0.00643786 Iteration 13 RMS(Cart)= 0.00002062 RMS(Int)= 0.00644722 Iteration 14 RMS(Cart)= 0.00001299 RMS(Int)= 0.00645313 Iteration 15 RMS(Cart)= 0.00000819 RMS(Int)= 0.00645685 Iteration 16 RMS(Cart)= 0.00000516 RMS(Int)= 0.00645920 Iteration 17 RMS(Cart)= 0.00000325 RMS(Int)= 0.00646068 Iteration 18 RMS(Cart)= 0.00000205 RMS(Int)= 0.00646161 Iteration 19 RMS(Cart)= 0.00000129 RMS(Int)= 0.00646219 Iteration 20 RMS(Cart)= 0.00000081 RMS(Int)= 0.00646256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039281 -0.220597 -0.082875 2 6 0 0.077956 0.052891 1.418452 3 6 0 1.484384 -0.190591 1.951205 4 35 0 2.766033 1.254684 1.466743 5 6 0 -0.898377 -0.857181 2.182582 6 1 0 -1.053544 -0.019557 -0.434663 7 1 0 0.646512 0.404164 -0.657430 8 1 0 0.189347 -1.267634 -0.304624 9 1 0 -1.919640 -0.703437 1.826997 10 1 0 -0.652780 -1.913132 2.034776 11 1 0 -0.882644 -0.654033 3.256013 12 1 0 -0.188017 1.092564 1.631794 13 1 0 1.922613 -1.120963 1.595734 14 1 0 1.505548 -0.168272 3.037410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530531 0.000000 3 C 2.541641 1.523531 0.000000 4 Br 3.528110 2.944893 1.991520 0.000000 5 C 2.505110 1.537970 2.485040 4.289557 0.000000 6 H 1.092201 2.172459 3.487506 4.452888 2.752392 7 H 1.091216 2.180811 2.803701 3.118952 3.470352 8 H 1.094408 2.173749 2.815299 4.017355 2.745506 9 H 2.723325 2.174703 3.444679 5.091125 1.092271 10 H 2.779479 2.186110 2.746197 4.695317 1.094164 11 H 3.470923 2.190690 2.742284 4.489715 1.092599 12 H 2.164856 1.094155 2.132002 2.963096 2.146970 13 H 2.734487 2.193655 1.088116 2.524222 2.893433 14 H 3.482156 2.169782 1.086639 2.465892 2.642760 6 7 8 9 10 6 H 0.000000 7 H 1.766170 0.000000 8 H 1.766178 1.768723 0.000000 9 H 2.516529 3.739558 3.051222 0.000000 10 H 3.137574 3.782327 2.568782 1.763935 0.000000 11 H 3.748714 4.332798 3.768794 1.766320 1.769064 12 H 2.501238 2.531971 3.076142 2.502447 3.067996 13 H 3.767376 3.005195 2.576255 3.871786 2.730007 14 H 4.315826 3.836335 3.756351 3.671977 2.950964 11 12 13 14 11 H 0.000000 12 H 2.484189 0.000000 13 H 3.293026 3.058719 0.000000 14 H 2.446878 2.536459 1.777636 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3873897 1.3515439 1.2092615 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 325.1074136480 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.86D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.035274 0.030036 0.015834 Rot= 0.999975 -0.003851 0.005147 -0.003075 Ang= -0.82 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) = -2732.04950930 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002043509 0.003865636 -0.001018071 2 6 -0.001793447 -0.005807764 -0.000784558 3 6 -0.001260318 0.003444126 0.004419725 4 35 0.000558747 -0.001306831 -0.002630130 5 6 0.000042222 0.000389033 0.002296447 6 1 0.000124123 0.000085431 -0.000007691 7 1 0.000131280 0.000054312 -0.000510637 8 1 0.000037214 0.000176691 0.000318585 9 1 0.000078151 0.000047729 -0.000006018 10 1 0.000053838 0.000087634 0.000006568 11 1 -0.000208622 -0.000200969 0.000213619 12 1 0.000029277 -0.000183281 -0.001354991 13 1 0.000400832 0.000871240 -0.001096516 14 1 -0.000236805 -0.001522987 0.000153668 ------------------------------------------------------------------- Cartesian Forces: Max 0.005807764 RMS 0.001633318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004321330 RMS 0.001053223 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 22 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00239 0.00334 0.01702 0.04096 0.04273 Eigenvalues --- 0.04831 0.04944 0.05354 0.05482 0.05542 Eigenvalues --- 0.05606 0.11402 0.12241 0.12762 0.13408 Eigenvalues --- 0.14483 0.14847 0.15497 0.16197 0.17468 Eigenvalues --- 0.17883 0.18937 0.22751 0.27737 0.29349 Eigenvalues --- 0.31173 0.34013 0.34218 0.34350 0.34589 Eigenvalues --- 0.34701 0.34918 0.35060 0.35354 0.35552 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.92722303D-04 EMin= 2.38579102D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02163517 RMS(Int)= 0.00033798 Iteration 2 RMS(Cart)= 0.00035343 RMS(Int)= 0.00005639 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00005639 Iteration 1 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89228 0.00027 0.00000 0.00101 0.00101 2.89329 R2 2.06396 -0.00010 0.00000 -0.00002 -0.00002 2.06394 R3 2.06210 0.00038 0.00000 0.00057 0.00057 2.06267 R4 2.06813 -0.00023 0.00000 -0.00048 -0.00048 2.06766 R5 2.87906 -0.00044 0.00000 0.00086 0.00086 2.87992 R6 2.90634 0.00108 0.00000 0.00073 0.00073 2.90707 R7 2.06765 -0.00045 0.00000 -0.00066 -0.00066 2.06700 R8 3.76343 0.00005 0.00000 -0.00050 -0.00050 3.76292 R9 2.05624 -0.00022 0.00000 -0.00001 -0.00001 2.05623 R10 2.05345 0.00012 0.00000 0.00025 0.00025 2.05370 R11 2.06409 -0.00006 0.00000 -0.00023 -0.00023 2.06387 R12 2.06767 -0.00007 0.00000 0.00003 0.00003 2.06770 R13 2.06471 0.00017 0.00000 0.00009 0.00009 2.06480 A1 1.93284 0.00001 0.00000 0.00117 0.00117 1.93401 A2 1.94554 0.00060 0.00000 -0.00036 -0.00036 1.94518 A3 1.93233 -0.00052 0.00000 -0.00121 -0.00121 1.93112 A4 1.88456 -0.00024 0.00000 -0.00077 -0.00077 1.88379 A5 1.88056 0.00020 0.00000 0.00061 0.00061 1.88117 A6 1.88576 -0.00005 0.00000 0.00059 0.00059 1.88635 A7 1.96618 -0.00168 0.00000 -0.01121 -0.01133 1.95486 A8 1.91028 0.00374 0.00000 0.02201 0.02206 1.93234 A9 1.92030 -0.00162 0.00000 -0.01482 -0.01488 1.90542 A10 1.89412 -0.00096 0.00000 0.00150 0.00155 1.89567 A11 1.88397 0.00102 0.00000 0.00304 0.00291 1.88687 A12 1.88712 -0.00050 0.00000 -0.00026 -0.00018 1.88694 A13 1.97474 -0.00064 0.00000 -0.00283 -0.00299 1.97174 A14 1.97599 -0.00096 0.00000 -0.01007 -0.01014 1.96584 A15 1.94361 0.00115 0.00000 0.01263 0.01260 1.95621 A16 1.85652 -0.00141 0.00000 -0.01783 -0.01802 1.83850 A17 1.78823 0.00208 0.00000 0.02097 0.02086 1.80909 A18 1.91375 -0.00002 0.00000 -0.00118 -0.00114 1.91262 A19 1.92678 -0.00015 0.00000 -0.00016 -0.00016 1.92662 A20 1.94063 -0.00016 0.00000 0.00014 0.00014 1.94077 A21 1.94869 0.00050 0.00000 -0.00078 -0.00078 1.94791 A22 1.87731 0.00009 0.00000 0.00039 0.00039 1.87770 A23 1.88297 -0.00014 0.00000 0.00073 0.00073 1.88370 A24 1.88485 -0.00015 0.00000 -0.00027 -0.00027 1.88458 D1 -3.12396 0.00037 0.00000 0.01490 0.01482 -3.10914 D2 1.05032 0.00009 0.00000 0.00506 0.00504 1.05536 D3 -1.02096 -0.00059 0.00000 0.00091 0.00099 -1.01997 D4 -1.02538 0.00047 0.00000 0.01447 0.01440 -1.01098 D5 -3.13428 0.00020 0.00000 0.00464 0.00462 -3.12966 D6 1.07762 -0.00049 0.00000 0.00048 0.00057 1.07819 D7 1.07437 0.00045 0.00000 0.01416 0.01409 1.08845 D8 -1.03454 0.00018 0.00000 0.00432 0.00431 -1.03023 D9 -3.10582 -0.00051 0.00000 0.00017 0.00026 -3.10557 D10 1.31947 -0.00432 0.00000 0.00000 0.00001 1.31947 D11 -0.79452 -0.00123 0.00000 0.03343 0.03336 -0.76116 D12 -2.96048 -0.00136 0.00000 0.03279 0.03283 -2.92766 D13 -2.84559 -0.00136 0.00000 0.02156 0.02155 -2.82404 D14 1.32361 0.00173 0.00000 0.05499 0.05491 1.37851 D15 -0.84236 0.00160 0.00000 0.05435 0.05437 -0.78799 D16 -0.80426 -0.00192 0.00000 0.02370 0.02374 -0.78052 D17 -2.91825 0.00117 0.00000 0.05713 0.05710 -2.86116 D18 1.19897 0.00104 0.00000 0.05649 0.05656 1.25553 D19 -0.99416 -0.00003 0.00000 0.00595 0.00596 -0.98821 D20 1.08804 -0.00012 0.00000 0.00643 0.00644 1.09448 D21 -3.08873 -0.00008 0.00000 0.00565 0.00566 -3.08307 D22 3.13690 0.00029 0.00000 0.00489 0.00485 -3.14144 D23 -1.06408 0.00021 0.00000 0.00537 0.00533 -1.05876 D24 1.04233 0.00024 0.00000 0.00460 0.00455 1.04688 D25 1.09760 -0.00012 0.00000 0.00064 0.00067 1.09827 D26 -3.10338 -0.00021 0.00000 0.00112 0.00115 -3.10223 D27 -0.99697 -0.00017 0.00000 0.00034 0.00037 -0.99660 Item Value Threshold Converged? Maximum Force 0.001993 0.000450 NO RMS Force 0.000570 0.000300 NO Maximum Displacement 0.085112 0.001800 NO RMS Displacement 0.021684 0.001200 NO Predicted change in Energy=-1.999146D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029342 -0.220971 -0.085457 2 6 0 0.070691 0.045721 1.418879 3 6 0 1.479724 -0.192250 1.948536 4 35 0 2.746287 1.268354 1.471521 5 6 0 -0.904841 -0.853899 2.197054 6 1 0 -1.037660 -0.013229 -0.450168 7 1 0 0.666971 0.403031 -0.648640 8 1 0 0.197198 -1.268134 -0.307506 9 1 0 -1.926200 -0.706190 1.839558 10 1 0 -0.658260 -1.911767 2.065355 11 1 0 -0.888049 -0.634387 3.267290 12 1 0 -0.195681 1.087850 1.617443 13 1 0 1.927488 -1.101911 1.553562 14 1 0 1.509781 -0.213311 3.034688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531064 0.000000 3 C 2.532831 1.523988 0.000000 4 Br 3.513743 2.942179 1.991253 0.000000 5 C 2.525262 1.538355 2.487105 4.284985 0.000000 6 H 1.092189 2.173765 3.481818 4.433239 2.780674 7 H 1.091516 2.181251 2.785722 3.093125 3.485461 8 H 1.094156 2.173161 2.809293 4.012053 2.767472 9 H 2.745759 2.174837 3.446205 5.085904 1.092152 10 H 2.807190 2.186564 2.746154 4.696461 1.094180 11 H 3.485570 2.190514 2.746078 4.478125 1.092645 12 H 2.154193 1.093807 2.134306 2.951111 2.146915 13 H 2.700300 2.186983 1.088108 2.509048 2.915078 14 H 3.479118 2.179201 1.086772 2.483499 2.634841 6 7 8 9 10 6 H 0.000000 7 H 1.765908 0.000000 8 H 1.766356 1.769139 0.000000 9 H 2.551969 3.761122 3.071561 0.000000 10 H 3.174310 3.805298 2.603179 1.764107 0.000000 11 H 3.771964 4.339220 3.789270 1.766729 1.768941 12 H 2.489241 2.519579 3.067645 2.502521 3.067948 13 H 3.740624 2.950160 2.546587 3.884495 2.757515 14 H 4.321309 3.828461 3.742431 3.671135 2.919719 11 12 13 14 11 H 0.000000 12 H 2.483438 0.000000 13 H 3.329067 3.050735 0.000000 14 H 2.445608 2.571032 1.777026 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3253983 1.3577166 1.2136342 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 325.3253126671 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.02D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.011084 -0.004853 0.002505 Rot= 0.999996 0.000374 0.000725 -0.002690 Ang= 0.32 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04971513 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000404809 0.002097677 -0.000211525 2 6 -0.000651935 -0.003184191 -0.000334617 3 6 -0.000339261 0.001671804 0.002119314 4 35 0.000415078 -0.000752195 -0.001292775 5 6 0.000235231 0.000148122 0.000122665 6 1 0.000010679 -0.000016699 -0.000018543 7 1 0.000014090 -0.000023940 -0.000016221 8 1 0.000003925 -0.000054875 -0.000031270 9 1 -0.000083754 -0.000037420 -0.000002023 10 1 -0.000018106 -0.000004363 -0.000021248 11 1 -0.000054103 0.000000339 -0.000033963 12 1 0.000040309 -0.000031061 -0.000102687 13 1 0.000035101 0.000169226 -0.000112490 14 1 -0.000012062 0.000017576 -0.000064617 ------------------------------------------------------------------- Cartesian Forces: Max 0.003184191 RMS 0.000775633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002009460 RMS 0.000416245 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 22 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.06D-04 DEPred=-2.00D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 1.0163D+00 4.0707D-01 Trust test= 1.03D+00 RLast= 1.36D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00334 0.01648 0.04092 0.04263 Eigenvalues --- 0.04858 0.04910 0.05358 0.05481 0.05538 Eigenvalues --- 0.05605 0.11421 0.12228 0.12786 0.13317 Eigenvalues --- 0.14483 0.14856 0.15500 0.16195 0.17489 Eigenvalues --- 0.17778 0.18926 0.22780 0.27769 0.29476 Eigenvalues --- 0.31275 0.34001 0.34218 0.34350 0.34598 Eigenvalues --- 0.34699 0.34922 0.35049 0.35394 0.35561 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.45890369D-06 EMin= 2.37994564D-03 Quartic linear search produced a step of 0.05194. Iteration 1 RMS(Cart)= 0.00219315 RMS(Int)= 0.00000443 Iteration 2 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000307 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89329 -0.00010 0.00005 -0.00053 -0.00047 2.89282 R2 2.06394 -0.00001 -0.00000 -0.00003 -0.00004 2.06390 R3 2.06267 0.00000 0.00003 -0.00005 -0.00002 2.06265 R4 2.06766 0.00006 -0.00002 0.00025 0.00022 2.06788 R5 2.87992 0.00014 0.00004 0.00057 0.00062 2.88054 R6 2.90707 -0.00008 0.00004 -0.00054 -0.00050 2.90657 R7 2.06700 -0.00006 -0.00003 -0.00010 -0.00014 2.06686 R8 3.76292 0.00002 -0.00003 0.00032 0.00030 3.76322 R9 2.05623 -0.00009 -0.00000 -0.00027 -0.00027 2.05596 R10 2.05370 -0.00007 0.00001 -0.00022 -0.00021 2.05349 R11 2.06387 0.00007 -0.00001 0.00027 0.00026 2.06412 R12 2.06770 0.00000 0.00000 0.00005 0.00005 2.06775 R13 2.06480 -0.00003 0.00000 -0.00013 -0.00013 2.06467 A1 1.93401 0.00003 0.00006 0.00012 0.00018 1.93420 A2 1.94518 0.00002 -0.00002 -0.00012 -0.00014 1.94504 A3 1.93112 0.00001 -0.00006 0.00036 0.00030 1.93142 A4 1.88379 -0.00001 -0.00004 0.00023 0.00019 1.88398 A5 1.88117 -0.00003 0.00003 -0.00038 -0.00035 1.88082 A6 1.88635 -0.00003 0.00003 -0.00023 -0.00020 1.88615 A7 1.95486 -0.00015 -0.00059 0.00089 0.00030 1.95515 A8 1.93234 0.00089 0.00115 0.00031 0.00146 1.93380 A9 1.90542 -0.00067 -0.00077 -0.00051 -0.00129 1.90413 A10 1.89567 -0.00013 0.00008 -0.00029 -0.00021 1.89545 A11 1.88687 0.00003 0.00015 -0.00065 -0.00050 1.88637 A12 1.88694 0.00002 -0.00001 0.00021 0.00020 1.88714 A13 1.97174 0.00010 -0.00016 0.00015 -0.00001 1.97173 A14 1.96584 -0.00041 -0.00053 0.00026 -0.00027 1.96557 A15 1.95621 0.00039 0.00065 -0.00019 0.00047 1.95668 A16 1.83850 -0.00082 -0.00094 -0.00088 -0.00182 1.83668 A17 1.80909 0.00070 0.00108 -0.00043 0.00065 1.80973 A18 1.91262 0.00007 -0.00006 0.00103 0.00097 1.91359 A19 1.92662 0.00006 -0.00001 0.00043 0.00043 1.92705 A20 1.94077 -0.00001 0.00001 0.00005 0.00006 1.94083 A21 1.94791 0.00004 -0.00004 0.00024 0.00020 1.94811 A22 1.87770 -0.00004 0.00002 -0.00058 -0.00056 1.87714 A23 1.88370 -0.00005 0.00004 -0.00035 -0.00031 1.88338 A24 1.88458 0.00000 -0.00001 0.00016 0.00015 1.88473 D1 -3.10914 0.00028 0.00077 0.00251 0.00328 -3.10586 D2 1.05536 -0.00007 0.00026 0.00205 0.00231 1.05768 D3 -1.01997 -0.00022 0.00005 0.00193 0.00198 -1.01799 D4 -1.01098 0.00030 0.00075 0.00280 0.00354 -1.00743 D5 -3.12966 -0.00006 0.00024 0.00234 0.00258 -3.12708 D6 1.07819 -0.00020 0.00003 0.00221 0.00225 1.08044 D7 1.08845 0.00029 0.00073 0.00267 0.00340 1.09186 D8 -1.03023 -0.00007 0.00022 0.00222 0.00244 -1.02779 D9 -3.10557 -0.00021 0.00001 0.00209 0.00211 -3.10346 D10 1.31947 -0.00201 0.00000 0.00000 -0.00000 1.31947 D11 -0.76116 -0.00072 0.00173 0.00085 0.00257 -0.75858 D12 -2.92766 -0.00079 0.00170 -0.00058 0.00113 -2.92653 D13 -2.82404 -0.00108 0.00112 0.00078 0.00189 -2.82215 D14 1.37851 0.00021 0.00285 0.00162 0.00447 1.38298 D15 -0.78799 0.00014 0.00282 0.00020 0.00302 -0.78496 D16 -0.78052 -0.00111 0.00123 0.00051 0.00175 -0.77878 D17 -2.86116 0.00018 0.00297 0.00136 0.00432 -2.85683 D18 1.25553 0.00012 0.00294 -0.00007 0.00288 1.25841 D19 -0.98821 0.00021 0.00031 0.00357 0.00388 -0.98433 D20 1.09448 0.00019 0.00033 0.00315 0.00349 1.09797 D21 -3.08307 0.00021 0.00029 0.00356 0.00385 -3.07922 D22 -3.14144 -0.00009 0.00025 0.00244 0.00269 -3.13875 D23 -1.05876 -0.00011 0.00028 0.00203 0.00230 -1.05645 D24 1.04688 -0.00009 0.00024 0.00244 0.00267 1.04955 D25 1.09827 -0.00007 0.00003 0.00326 0.00329 1.10156 D26 -3.10223 -0.00009 0.00006 0.00284 0.00291 -3.09933 D27 -0.99660 -0.00007 0.00002 0.00325 0.00327 -0.99333 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.007157 0.001800 NO RMS Displacement 0.002193 0.001200 NO Predicted change in Energy=-1.239143D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029526 -0.220702 -0.085672 2 6 0 0.070376 0.044864 1.418617 3 6 0 1.479728 -0.192621 1.948585 4 35 0 2.745555 1.269253 1.472852 5 6 0 -0.904726 -0.853877 2.197824 6 1 0 -1.037022 -0.010162 -0.450994 7 1 0 0.668966 0.401634 -0.647983 8 1 0 0.194228 -1.268422 -0.308502 9 1 0 -1.926087 -0.708986 1.838770 10 1 0 -0.656668 -1.911798 2.069142 11 1 0 -0.889874 -0.631531 3.267435 12 1 0 -0.195520 1.087179 1.616442 13 1 0 1.928843 -1.100311 1.551011 14 1 0 1.509834 -0.215613 3.034586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530814 0.000000 3 C 2.533147 1.524316 0.000000 4 Br 3.514262 2.942560 1.991410 0.000000 5 C 2.526111 1.538090 2.486965 4.284602 0.000000 6 H 1.092170 2.173661 3.482140 4.432378 2.783091 7 H 1.091507 2.180924 2.784356 3.092398 3.485890 8 H 1.094274 2.173246 2.811459 4.015257 2.767890 9 H 2.745695 2.175013 3.446486 5.086410 1.092287 10 H 2.810042 2.186390 2.744866 4.695718 1.094207 11 H 3.486016 2.190370 2.747184 4.477706 1.092578 12 H 2.152975 1.093735 2.134165 2.950202 2.146782 13 H 2.699565 2.186974 1.087967 2.507581 2.916883 14 H 3.479320 2.179736 1.086662 2.484119 2.633942 6 7 8 9 10 6 H 0.000000 7 H 1.766005 0.000000 8 H 1.766210 1.769099 0.000000 9 H 2.553784 3.761877 3.069117 0.000000 10 H 3.179933 3.806841 2.605983 1.763874 0.000000 11 H 3.772859 4.339114 3.790545 1.766584 1.769004 12 H 2.487283 2.518914 3.066948 2.504096 3.067810 13 H 3.740696 2.945964 2.548518 3.885412 2.758956 14 H 4.321800 3.827449 3.743724 3.671368 2.915966 11 12 13 14 11 H 0.000000 12 H 2.482311 0.000000 13 H 3.333322 3.049969 0.000000 14 H 2.446590 2.572281 1.777429 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3210469 1.3577298 1.2135636 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 325.3135164055 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.03D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000051 0.000445 0.000578 Rot= 1.000000 -0.000110 0.000095 -0.000156 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) = -2732.04971646 A.U. after 7 cycles NFock= 7 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000425272 0.001818503 -0.000289961 2 6 -0.000450836 -0.002912064 -0.000166420 3 6 -0.000370093 0.001729312 0.001788522 4 35 0.000379673 -0.000700537 -0.001232975 5 6 0.000030329 0.000023711 -0.000007321 6 1 -0.000000117 0.000005834 -0.000008487 7 1 -0.000004308 0.000001115 -0.000017070 8 1 0.000009170 -0.000006209 -0.000012065 9 1 -0.000011388 -0.000006474 0.000004344 10 1 -0.000000942 -0.000000087 -0.000005686 11 1 -0.000007344 0.000003635 -0.000004169 12 1 -0.000003451 0.000011245 -0.000007840 13 1 0.000003063 0.000014336 -0.000019817 14 1 0.000000972 0.000017678 -0.000021055 ------------------------------------------------------------------- Cartesian Forces: Max 0.002912064 RMS 0.000703198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001879861 RMS 0.000386794 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 22 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.32D-06 DEPred=-1.24D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-02 DXNew= 1.0163D+00 4.6475D-02 Trust test= 1.07D+00 RLast= 1.55D-02 DXMaxT set to 6.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00244 0.00334 0.01636 0.04078 0.04211 Eigenvalues --- 0.04859 0.04918 0.05349 0.05481 0.05529 Eigenvalues --- 0.05600 0.11419 0.12217 0.12785 0.13056 Eigenvalues --- 0.14446 0.14802 0.15504 0.16163 0.17492 Eigenvalues --- 0.17651 0.18968 0.22676 0.27754 0.29099 Eigenvalues --- 0.30905 0.34078 0.34219 0.34352 0.34596 Eigenvalues --- 0.34700 0.34900 0.34990 0.35315 0.35576 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.57169295D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00405 -0.00405 Iteration 1 RMS(Cart)= 0.00022563 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89282 -0.00002 -0.00000 -0.00011 -0.00011 2.89271 R2 2.06390 0.00000 -0.00000 0.00001 0.00001 2.06391 R3 2.06265 0.00001 -0.00000 0.00003 0.00003 2.06268 R4 2.06788 0.00001 0.00000 0.00003 0.00003 2.06791 R5 2.88054 0.00003 0.00000 0.00005 0.00006 2.88060 R6 2.90657 -0.00003 -0.00000 -0.00010 -0.00010 2.90647 R7 2.06686 0.00001 -0.00000 0.00003 0.00003 2.06689 R8 3.76322 0.00002 0.00000 0.00017 0.00017 3.76339 R9 2.05596 -0.00000 -0.00000 -0.00001 -0.00001 2.05594 R10 2.05349 -0.00002 -0.00000 -0.00007 -0.00007 2.05343 R11 2.06412 0.00001 0.00000 0.00004 0.00004 2.06416 R12 2.06775 0.00000 0.00000 0.00001 0.00001 2.06776 R13 2.06467 -0.00000 -0.00000 -0.00001 -0.00001 2.06466 A1 1.93420 0.00000 0.00000 0.00003 0.00003 1.93423 A2 1.94504 0.00002 -0.00000 0.00008 0.00008 1.94512 A3 1.93142 0.00001 0.00000 0.00012 0.00012 1.93154 A4 1.88398 -0.00001 0.00000 -0.00012 -0.00012 1.88386 A5 1.88082 -0.00000 -0.00000 -0.00000 -0.00001 1.88082 A6 1.88615 -0.00001 -0.00000 -0.00011 -0.00011 1.88603 A7 1.95515 -0.00019 0.00000 0.00006 0.00007 1.95522 A8 1.93380 0.00076 0.00001 0.00006 0.00007 1.93387 A9 1.90413 -0.00057 -0.00001 -0.00011 -0.00012 1.90402 A10 1.89545 -0.00003 -0.00000 -0.00006 -0.00006 1.89539 A11 1.88637 0.00001 -0.00000 0.00003 0.00003 1.88640 A12 1.88714 0.00001 0.00000 0.00001 0.00002 1.88716 A13 1.97173 0.00006 -0.00000 0.00023 0.00023 1.97196 A14 1.96557 -0.00039 -0.00000 -0.00009 -0.00009 1.96548 A15 1.95668 0.00037 0.00000 0.00003 0.00003 1.95671 A16 1.83668 -0.00071 -0.00001 -0.00025 -0.00026 1.83642 A17 1.80973 0.00068 0.00000 -0.00012 -0.00012 1.80961 A18 1.91359 0.00002 0.00000 0.00019 0.00020 1.91378 A19 1.92705 0.00001 0.00000 0.00009 0.00009 1.92713 A20 1.94083 -0.00001 0.00000 -0.00001 -0.00001 1.94082 A21 1.94811 0.00000 0.00000 0.00003 0.00003 1.94815 A22 1.87714 -0.00001 -0.00000 -0.00008 -0.00008 1.87706 A23 1.88338 -0.00001 -0.00000 -0.00008 -0.00008 1.88331 A24 1.88473 0.00000 0.00000 0.00004 0.00004 1.88478 D1 -3.10586 0.00028 0.00001 -0.00032 -0.00031 -3.10617 D2 1.05768 -0.00008 0.00001 -0.00033 -0.00032 1.05735 D3 -1.01799 -0.00020 0.00001 -0.00032 -0.00031 -1.01830 D4 -1.00743 0.00028 0.00001 -0.00040 -0.00039 -1.00782 D5 -3.12708 -0.00009 0.00001 -0.00041 -0.00040 -3.12749 D6 1.08044 -0.00020 0.00001 -0.00040 -0.00039 1.08005 D7 1.09186 0.00028 0.00001 -0.00041 -0.00040 1.09146 D8 -1.02779 -0.00009 0.00001 -0.00042 -0.00041 -1.02821 D9 -3.10346 -0.00020 0.00001 -0.00041 -0.00040 -3.10386 D10 1.31947 -0.00188 -0.00000 0.00000 -0.00000 1.31947 D11 -0.75858 -0.00072 0.00001 0.00022 0.00023 -0.75835 D12 -2.92653 -0.00073 0.00000 0.00002 0.00002 -2.92651 D13 -2.82215 -0.00106 0.00001 0.00008 0.00008 -2.82206 D14 1.38298 0.00010 0.00002 0.00030 0.00032 1.38330 D15 -0.78496 0.00009 0.00001 0.00010 0.00011 -0.78486 D16 -0.77878 -0.00107 0.00001 0.00008 0.00008 -0.77869 D17 -2.85683 0.00010 0.00002 0.00030 0.00032 -2.85652 D18 1.25841 0.00009 0.00001 0.00010 0.00011 1.25851 D19 -0.98433 0.00016 0.00002 0.00020 0.00021 -0.98412 D20 1.09797 0.00016 0.00001 0.00014 0.00016 1.09813 D21 -3.07922 0.00016 0.00002 0.00021 0.00023 -3.07899 D22 -3.13875 -0.00008 0.00001 0.00012 0.00013 -3.13862 D23 -1.05645 -0.00008 0.00001 0.00006 0.00007 -1.05638 D24 1.04955 -0.00008 0.00001 0.00013 0.00015 1.04969 D25 1.10156 -0.00008 0.00001 0.00011 0.00012 1.10168 D26 -3.09933 -0.00008 0.00001 0.00005 0.00007 -3.09926 D27 -0.99333 -0.00008 0.00001 0.00012 0.00014 -0.99319 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000748 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-4.307122D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5308 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0922 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0915 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0943 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5243 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5381 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0937 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9914 -DE/DX = 0.0 ! ! R9 R(3,13) 1.088 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0867 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0923 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0942 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0926 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.8213 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.4426 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.6623 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.9441 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.7631 -DE/DX = 0.0 ! ! A6 A(7,1,8) 108.0682 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.022 -DE/DX = -0.0002 ! ! A8 A(1,2,5) 110.7988 -DE/DX = 0.0008 ! ! A9 A(1,2,12) 109.0987 -DE/DX = -0.0006 ! ! A10 A(3,2,5) 108.6015 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.081 -DE/DX = 0.0 ! ! A12 A(5,2,12) 108.1254 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.9718 -DE/DX = 0.0001 ! ! A14 A(2,3,13) 112.6189 -DE/DX = -0.0004 ! ! A15 A(2,3,14) 112.1094 -DE/DX = 0.0004 ! ! A16 A(4,3,13) 105.2337 -DE/DX = -0.0007 ! ! A17 A(4,3,14) 103.69 -DE/DX = 0.0007 ! ! A18 A(13,3,14) 109.6404 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.4116 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.2013 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.6187 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.5521 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.91 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9873 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -177.9526 -DE/DX = 0.0003 ! ! D2 D(6,1,2,5) 60.6004 -DE/DX = -0.0001 ! ! D3 D(6,1,2,12) -58.3264 -DE/DX = -0.0002 ! ! D4 D(7,1,2,3) -57.7217 -DE/DX = 0.0003 ! ! D5 D(7,1,2,5) -179.1687 -DE/DX = -0.0001 ! ! D6 D(7,1,2,12) 61.9045 -DE/DX = -0.0002 ! ! D7 D(8,1,2,3) 62.5588 -DE/DX = 0.0003 ! ! D8 D(8,1,2,5) -58.8882 -DE/DX = -0.0001 ! ! D9 D(8,1,2,12) -177.815 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) 75.6002 -DE/DX = -0.0019 ! ! D11 D(1,2,3,13) -43.4637 -DE/DX = -0.0007 ! ! D12 D(1,2,3,14) -167.6778 -DE/DX = -0.0007 ! ! D13 D(5,2,3,4) -161.6972 -DE/DX = -0.0011 ! ! D14 D(5,2,3,13) 79.2389 -DE/DX = 0.0001 ! ! D15 D(5,2,3,14) -44.9752 -DE/DX = 0.0001 ! ! D16 D(12,2,3,4) -44.6207 -DE/DX = -0.0011 ! ! D17 D(12,2,3,13) -163.6846 -DE/DX = 0.0001 ! ! D18 D(12,2,3,14) 72.1013 -DE/DX = 0.0001 ! ! D19 D(1,2,5,9) -56.3979 -DE/DX = 0.0002 ! ! D20 D(1,2,5,10) 62.9089 -DE/DX = 0.0002 ! ! D21 D(1,2,5,11) -176.4263 -DE/DX = 0.0002 ! ! D22 D(3,2,5,9) -179.837 -DE/DX = -0.0001 ! ! D23 D(3,2,5,10) -60.5302 -DE/DX = -0.0001 ! ! D24 D(3,2,5,11) 60.1346 -DE/DX = -0.0001 ! ! D25 D(12,2,5,9) 63.1149 -DE/DX = -0.0001 ! ! D26 D(12,2,5,10) -177.5783 -DE/DX = -0.0001 ! ! D27 D(12,2,5,11) -56.9135 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00836694 RMS(Int)= 0.00623596 Iteration 2 RMS(Cart)= 0.00007325 RMS(Int)= 0.00623574 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00623574 Iteration 1 RMS(Cart)= 0.00527426 RMS(Int)= 0.00393120 Iteration 2 RMS(Cart)= 0.00332472 RMS(Int)= 0.00436514 Iteration 3 RMS(Cart)= 0.00209566 RMS(Int)= 0.00500248 Iteration 4 RMS(Cart)= 0.00132090 RMS(Int)= 0.00550079 Iteration 5 RMS(Cart)= 0.00083255 RMS(Int)= 0.00584311 Iteration 6 RMS(Cart)= 0.00052475 RMS(Int)= 0.00606809 Iteration 7 RMS(Cart)= 0.00033074 RMS(Int)= 0.00621312 Iteration 8 RMS(Cart)= 0.00020845 RMS(Int)= 0.00630573 Iteration 9 RMS(Cart)= 0.00013138 RMS(Int)= 0.00636454 Iteration 10 RMS(Cart)= 0.00008281 RMS(Int)= 0.00640179 Iteration 11 RMS(Cart)= 0.00005219 RMS(Int)= 0.00642533 Iteration 12 RMS(Cart)= 0.00003289 RMS(Int)= 0.00644020 Iteration 13 RMS(Cart)= 0.00002073 RMS(Int)= 0.00644958 Iteration 14 RMS(Cart)= 0.00001307 RMS(Int)= 0.00645549 Iteration 15 RMS(Cart)= 0.00000824 RMS(Int)= 0.00645922 Iteration 16 RMS(Cart)= 0.00000519 RMS(Int)= 0.00646158 Iteration 17 RMS(Cart)= 0.00000327 RMS(Int)= 0.00646306 Iteration 18 RMS(Cart)= 0.00000206 RMS(Int)= 0.00646399 Iteration 19 RMS(Cart)= 0.00000130 RMS(Int)= 0.00646458 Iteration 20 RMS(Cart)= 0.00000082 RMS(Int)= 0.00646495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042376 -0.232488 -0.084062 2 6 0 0.080163 0.053955 1.414681 3 6 0 1.489142 -0.194827 1.940540 4 35 0 2.746745 1.294431 1.531773 5 6 0 -0.898830 -0.846349 2.187076 6 1 0 -1.053685 -0.021228 -0.438302 7 1 0 0.651645 0.377633 -0.665058 8 1 0 0.172277 -1.284580 -0.295063 9 1 0 -1.919476 -0.695017 1.828580 10 1 0 -0.654868 -1.904315 2.051083 11 1 0 -0.883717 -0.631550 3.258220 12 1 0 -0.179888 1.095947 1.621875 13 1 0 1.943321 -1.100485 1.544103 14 1 0 1.507655 -0.222219 3.026669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530783 0.000000 3 C 2.538894 1.524350 0.000000 4 Br 3.566736 2.943324 1.991619 0.000000 5 C 2.503679 1.538040 2.487503 4.278152 0.000000 6 H 1.092182 2.173662 3.486401 4.478328 2.756340 7 H 1.091544 2.180980 2.796114 3.171124 3.469405 8 H 1.094301 2.173335 2.814181 4.076336 2.738673 9 H 2.719492 2.175046 3.446941 5.081301 1.092308 10 H 2.780108 2.186344 2.744330 4.698152 1.094214 11 H 3.469576 2.190347 2.749085 4.457610 1.092574 12 H 2.166534 1.093756 2.133848 2.934740 2.146821 13 H 2.710597 2.195641 1.087960 2.526117 2.925034 14 H 3.475536 2.170832 1.086632 2.463796 2.624048 6 7 8 9 10 6 H 0.000000 7 H 1.765973 0.000000 8 H 1.766227 1.769079 0.000000 9 H 2.518400 3.738914 3.038565 0.000000 10 H 3.146761 3.780435 2.563717 1.763843 0.000000 11 H 3.750421 4.332194 3.763960 1.766549 1.769034 12 H 2.501186 2.537220 3.076618 2.505284 3.067800 13 H 3.751902 2.955275 2.559887 3.894423 2.766542 14 H 4.313570 3.836851 3.734401 3.661172 2.908216 11 12 13 14 11 H 0.000000 12 H 2.481380 0.000000 13 H 3.339198 3.055876 0.000000 14 H 2.437176 2.561017 1.777402 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3426265 1.3457181 1.2068103 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 324.7670218525 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.95D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.035830 0.031221 0.016764 Rot= 0.999974 -0.004102 0.005197 -0.002743 Ang= -0.82 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) = -2732.04913973 A.U. after 9 cycles NFock= 9 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002180124 0.004456056 -0.001195315 2 6 -0.001991892 -0.006685517 -0.000852797 3 6 -0.001397604 0.003749721 0.005157424 4 35 0.000785156 -0.001382992 -0.003047239 5 6 0.000044672 0.000427228 0.002298826 6 1 0.000114968 0.000078679 -0.000003559 7 1 0.000098795 0.000029008 -0.000517739 8 1 0.000048608 0.000179167 0.000306857 9 1 0.000077377 0.000048126 -0.000001049 10 1 0.000060750 0.000091451 0.000004402 11 1 -0.000210912 -0.000197436 0.000218190 12 1 0.000004697 -0.000185982 -0.001371446 13 1 0.000395999 0.000933543 -0.001066245 14 1 -0.000210737 -0.001541053 0.000069690 ------------------------------------------------------------------- Cartesian Forces: Max 0.006685517 RMS 0.001841381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004903175 RMS 0.001151608 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 23 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00244 0.00334 0.01639 0.04102 0.04211 Eigenvalues --- 0.04837 0.04953 0.05348 0.05486 0.05532 Eigenvalues --- 0.05602 0.11423 0.12220 0.12780 0.13067 Eigenvalues --- 0.14438 0.14817 0.15504 0.16160 0.17469 Eigenvalues --- 0.17657 0.18953 0.22690 0.27736 0.29102 Eigenvalues --- 0.30879 0.34079 0.34219 0.34352 0.34594 Eigenvalues --- 0.34701 0.34901 0.34991 0.35315 0.35577 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.02476620D-04 EMin= 2.43732990D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02173431 RMS(Int)= 0.00035376 Iteration 2 RMS(Cart)= 0.00035960 RMS(Int)= 0.00005870 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00005870 Iteration 1 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89276 0.00030 0.00000 -0.00025 -0.00025 2.89251 R2 2.06392 -0.00009 0.00000 0.00008 0.00008 2.06400 R3 2.06272 0.00035 0.00000 0.00081 0.00081 2.06353 R4 2.06793 -0.00022 0.00000 -0.00007 -0.00007 2.06786 R5 2.88060 -0.00030 0.00000 0.00199 0.00199 2.88260 R6 2.90647 0.00107 0.00000 -0.00034 -0.00034 2.90613 R7 2.06690 -0.00044 0.00000 -0.00043 -0.00043 2.06647 R8 3.76362 0.00009 0.00000 0.00123 0.00123 3.76485 R9 2.05595 -0.00022 0.00000 -0.00024 -0.00024 2.05571 R10 2.05344 0.00010 0.00000 -0.00051 -0.00051 2.05293 R11 2.06416 -0.00007 0.00000 0.00025 0.00025 2.06442 R12 2.06776 -0.00008 0.00000 0.00011 0.00011 2.06787 R13 2.06467 0.00017 0.00000 -0.00008 -0.00008 2.06459 A1 1.93422 -0.00001 0.00000 0.00141 0.00141 1.93563 A2 1.94512 0.00064 0.00000 0.00059 0.00059 1.94571 A3 1.93155 -0.00051 0.00000 0.00016 0.00016 1.93171 A4 1.88387 -0.00025 0.00000 -0.00186 -0.00186 1.88201 A5 1.88080 0.00020 0.00000 0.00035 0.00035 1.88114 A6 1.88603 -0.00007 0.00000 -0.00074 -0.00074 1.88529 A7 1.96190 -0.00164 0.00000 -0.00985 -0.00997 1.95192 A8 1.90837 0.00396 0.00000 0.02299 0.02304 1.93141 A9 1.92272 -0.00183 0.00000 -0.01639 -0.01644 1.90628 A10 1.89607 -0.00102 0.00000 0.00037 0.00040 1.89647 A11 1.88588 0.00102 0.00000 0.00331 0.00318 1.88906 A12 1.88723 -0.00050 0.00000 -0.00019 -0.00011 1.88713 A13 1.97231 -0.00041 0.00000 0.00054 0.00036 1.97267 A14 1.97797 -0.00113 0.00000 -0.01111 -0.01117 1.96680 A15 1.94408 0.00124 0.00000 0.01265 0.01260 1.95668 A16 1.85884 -0.00170 0.00000 -0.02076 -0.02093 1.83791 A17 1.78569 0.00223 0.00000 0.01952 0.01936 1.80504 A18 1.91359 -0.00001 0.00000 0.00087 0.00092 1.91451 A19 1.92713 -0.00015 0.00000 0.00087 0.00087 1.92800 A20 1.94082 -0.00017 0.00000 -0.00003 -0.00003 1.94078 A21 1.94815 0.00050 0.00000 -0.00024 -0.00024 1.94790 A22 1.87705 0.00010 0.00000 -0.00062 -0.00062 1.87643 A23 1.88331 -0.00014 0.00000 -0.00022 -0.00022 1.88309 A24 1.88478 -0.00015 0.00000 0.00022 0.00022 1.88500 D1 -3.11577 0.00043 0.00000 0.01068 0.01061 -3.10516 D2 1.06018 0.00006 0.00000 0.00083 0.00081 1.06099 D3 -1.01152 -0.00065 0.00000 -0.00312 -0.00302 -1.01455 D4 -1.01742 0.00053 0.00000 0.00968 0.00961 -1.00781 D5 -3.12465 0.00017 0.00000 -0.00017 -0.00020 -3.12485 D6 1.08683 -0.00054 0.00000 -0.00412 -0.00403 1.08280 D7 1.08187 0.00052 0.00000 0.00923 0.00916 1.09104 D8 -1.02537 0.00016 0.00000 -0.00062 -0.00064 -1.02601 D9 -3.09707 -0.00056 0.00000 -0.00456 -0.00447 -3.10154 D10 1.38230 -0.00490 0.00000 0.00000 -0.00000 1.38230 D11 -0.73442 -0.00147 0.00000 0.03557 0.03551 -0.69892 D12 -2.90206 -0.00157 0.00000 0.03295 0.03300 -2.86905 D13 -2.78659 -0.00167 0.00000 0.02284 0.02282 -2.76377 D14 1.37987 0.00176 0.00000 0.05841 0.05833 1.43820 D15 -0.78776 0.00166 0.00000 0.05580 0.05583 -0.73194 D16 -0.74305 -0.00225 0.00000 0.02461 0.02465 -0.71840 D17 -2.85977 0.00118 0.00000 0.06018 0.06016 -2.79961 D18 1.25578 0.00108 0.00000 0.05757 0.05765 1.31344 D19 -0.98927 0.00006 0.00000 0.00863 0.00863 -0.98064 D20 1.09297 -0.00003 0.00000 0.00839 0.00839 1.10137 D21 -3.08415 0.00001 0.00000 0.00848 0.00848 -3.07566 D22 -3.13615 0.00024 0.00000 0.00605 0.00601 -3.13014 D23 -1.05391 0.00015 0.00000 0.00582 0.00577 -1.04813 D24 1.05216 0.00019 0.00000 0.00591 0.00586 1.05802 D25 1.10436 -0.00015 0.00000 0.00204 0.00208 1.10645 D26 -3.09658 -0.00024 0.00000 0.00181 0.00185 -3.09473 D27 -0.99051 -0.00020 0.00000 0.00189 0.00194 -0.98858 Item Value Threshold Converged? Maximum Force 0.001976 0.000450 NO RMS Force 0.000561 0.000300 NO Maximum Displacement 0.086149 0.001800 NO RMS Displacement 0.021756 0.001200 NO Predicted change in Energy=-2.053261D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033407 -0.232840 -0.086847 2 6 0 0.072538 0.046383 1.414386 3 6 0 1.484214 -0.197069 1.938562 4 35 0 2.732521 1.304040 1.541632 5 6 0 -0.904796 -0.842242 2.201899 6 1 0 -1.039904 -0.018686 -0.452983 7 1 0 0.667492 0.379556 -0.657919 8 1 0 0.183373 -1.283895 -0.300643 9 1 0 -1.926129 -0.699430 1.841462 10 1 0 -0.659086 -1.902002 2.083718 11 1 0 -0.889804 -0.609136 3.269169 12 1 0 -0.188025 1.091073 1.605536 13 1 0 1.947687 -1.079038 1.501865 14 1 0 1.511436 -0.267807 3.022278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530650 0.000000 3 C 2.531152 1.525405 0.000000 4 Br 3.558693 2.945064 1.992272 0.000000 5 C 2.523697 1.537860 2.488567 4.274641 0.000000 6 H 1.092224 2.174586 3.481735 4.467581 2.782965 7 H 1.091975 2.181609 2.782309 3.155478 3.484743 8 H 1.094267 2.173304 2.808455 4.073027 2.764396 9 H 2.741985 2.175615 3.448513 5.080041 1.092443 10 H 2.808724 2.186203 2.742554 4.698463 1.094272 11 H 3.483942 2.189983 2.752504 4.445881 1.092533 12 H 2.154254 1.093530 2.136960 2.928997 2.146419 13 H 2.676712 2.188700 1.087833 2.509304 2.946655 14 H 3.471947 2.180473 1.086364 2.480739 2.615564 6 7 8 9 10 6 H 0.000000 7 H 1.765161 0.000000 8 H 1.766456 1.768922 0.000000 9 H 2.552114 3.760051 3.062714 0.000000 10 H 3.182256 3.805507 2.603262 1.763595 0.000000 11 H 3.771680 4.338744 3.788214 1.766485 1.769188 12 H 2.488928 2.522180 3.067886 2.506505 3.067418 13 H 3.724443 2.903629 2.530575 3.907157 2.794832 14 H 4.318430 3.830818 3.719945 3.660257 2.874483 11 12 13 14 11 H 0.000000 12 H 2.480096 0.000000 13 H 3.375725 3.046537 0.000000 14 H 2.437911 2.596513 1.777657 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2764052 1.3495609 1.2090555 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 324.8014437952 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.12D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.005049 -0.002120 0.004422 Rot= 0.999998 -0.000007 0.001130 -0.001884 Ang= -0.25 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04934742 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000650277 0.002452363 -0.000866639 2 6 -0.000512955 -0.003531903 -0.000167867 3 6 -0.000355115 0.002266820 0.002274107 4 35 0.000261562 -0.000904820 -0.001741289 5 6 -0.000196718 -0.000071501 0.000081048 6 1 -0.000006293 -0.000037772 0.000055340 7 1 0.000022449 -0.000020469 0.000123340 8 1 -0.000058615 0.000016146 0.000074444 9 1 0.000072877 0.000030201 -0.000019776 10 1 0.000017040 0.000009739 0.000037243 11 1 0.000039955 -0.000017410 0.000019180 12 1 0.000073577 -0.000072633 -0.000042635 13 1 0.000013328 0.000036662 0.000060927 14 1 -0.000021370 -0.000155421 0.000112576 ------------------------------------------------------------------- Cartesian Forces: Max 0.003531903 RMS 0.000905735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002528025 RMS 0.000526074 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 23 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.08D-04 DEPred=-2.05D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 1.0163D+00 4.2032D-01 Trust test= 1.01D+00 RLast= 1.40D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00334 0.01601 0.04083 0.04237 Eigenvalues --- 0.04862 0.04914 0.05348 0.05478 0.05522 Eigenvalues --- 0.05597 0.11428 0.12225 0.12795 0.13153 Eigenvalues --- 0.14461 0.14767 0.15488 0.16172 0.17491 Eigenvalues --- 0.17797 0.18952 0.22531 0.27732 0.28966 Eigenvalues --- 0.30886 0.34059 0.34218 0.34351 0.34596 Eigenvalues --- 0.34700 0.34899 0.34997 0.35305 0.35556 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.74910782D-06 EMin= 2.43411489D-03 Quartic linear search produced a step of 0.03552. Iteration 1 RMS(Cart)= 0.00227320 RMS(Int)= 0.00000437 Iteration 2 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89251 0.00012 -0.00001 0.00059 0.00058 2.89309 R2 2.06400 -0.00002 0.00000 -0.00006 -0.00006 2.06395 R3 2.06353 -0.00006 0.00003 -0.00030 -0.00027 2.06327 R4 2.06786 -0.00004 -0.00000 -0.00010 -0.00010 2.06776 R5 2.88260 -0.00005 0.00007 0.00016 0.00023 2.88283 R6 2.90613 0.00013 -0.00001 0.00025 0.00024 2.90637 R7 2.06647 -0.00009 -0.00002 -0.00020 -0.00022 2.06625 R8 3.76485 -0.00017 0.00004 -0.00123 -0.00119 3.76366 R9 2.05571 -0.00005 -0.00001 -0.00011 -0.00012 2.05559 R10 2.05293 0.00012 -0.00002 0.00034 0.00032 2.05325 R11 2.06442 -0.00006 0.00001 -0.00024 -0.00023 2.06419 R12 2.06787 -0.00001 0.00000 -0.00004 -0.00004 2.06784 R13 2.06459 0.00002 -0.00000 0.00003 0.00003 2.06462 A1 1.93563 -0.00002 0.00005 -0.00038 -0.00033 1.93529 A2 1.94571 -0.00011 0.00002 -0.00078 -0.00076 1.94495 A3 1.93171 -0.00007 0.00001 -0.00047 -0.00047 1.93124 A4 1.88201 0.00010 -0.00007 0.00094 0.00088 1.88289 A5 1.88114 0.00002 0.00001 -0.00005 -0.00004 1.88110 A6 1.88529 0.00009 -0.00003 0.00084 0.00081 1.88610 A7 1.95192 -0.00031 -0.00035 0.00029 -0.00007 1.95185 A8 1.93141 0.00107 0.00082 0.00009 0.00091 1.93232 A9 1.90628 -0.00075 -0.00058 -0.00022 -0.00081 1.90547 A10 1.89647 -0.00001 0.00001 0.00075 0.00076 1.89723 A11 1.88906 -0.00000 0.00011 -0.00102 -0.00092 1.88814 A12 1.88713 -0.00001 -0.00000 0.00009 0.00009 1.88722 A13 1.97267 -0.00042 0.00001 -0.00177 -0.00176 1.97091 A14 1.96680 -0.00037 -0.00040 0.00064 0.00024 1.96704 A15 1.95668 0.00056 0.00045 -0.00011 0.00033 1.95701 A16 1.83791 -0.00077 -0.00074 0.00078 0.00003 1.83793 A17 1.80504 0.00114 0.00069 0.00122 0.00190 1.80695 A18 1.91451 -0.00008 0.00003 -0.00068 -0.00065 1.91387 A19 1.92800 -0.00007 0.00003 -0.00030 -0.00027 1.92773 A20 1.94078 0.00002 -0.00000 0.00004 0.00003 1.94082 A21 1.94790 -0.00001 -0.00001 -0.00041 -0.00042 1.94748 A22 1.87643 0.00004 -0.00002 0.00050 0.00048 1.87691 A23 1.88309 0.00005 -0.00001 0.00048 0.00047 1.88356 A24 1.88500 -0.00002 0.00001 -0.00026 -0.00025 1.88474 D1 -3.10516 0.00039 0.00038 0.00417 0.00454 -3.10061 D2 1.06099 -0.00013 0.00003 0.00296 0.00299 1.06397 D3 -1.01455 -0.00030 -0.00011 0.00293 0.00282 -1.01172 D4 -1.00781 0.00043 0.00034 0.00458 0.00492 -1.00289 D5 -3.12485 -0.00009 -0.00001 0.00337 0.00336 -3.12149 D6 1.08280 -0.00026 -0.00014 0.00334 0.00320 1.08600 D7 1.09104 0.00043 0.00033 0.00480 0.00512 1.09616 D8 -1.02601 -0.00010 -0.00002 0.00359 0.00356 -1.02244 D9 -3.10154 -0.00027 -0.00016 0.00355 0.00340 -3.09814 D10 1.38230 -0.00253 -0.00000 0.00000 0.00000 1.38230 D11 -0.69892 -0.00094 0.00126 -0.00020 0.00106 -0.69786 D12 -2.86905 -0.00098 0.00117 0.00030 0.00148 -2.86758 D13 -2.76377 -0.00139 0.00081 0.00082 0.00163 -2.76214 D14 1.43820 0.00019 0.00207 0.00062 0.00269 1.44088 D15 -0.73194 0.00016 0.00198 0.00112 0.00311 -0.72883 D16 -0.71840 -0.00140 0.00088 0.00077 0.00165 -0.71675 D17 -2.79961 0.00018 0.00214 0.00057 0.00270 -2.79691 D18 1.31344 0.00015 0.00205 0.00107 0.00312 1.31656 D19 -0.98064 0.00020 0.00031 0.00080 0.00111 -0.97953 D20 1.10137 0.00021 0.00030 0.00126 0.00155 1.10292 D21 -3.07566 0.00019 0.00030 0.00067 0.00097 -3.07470 D22 -3.13014 -0.00011 0.00021 -0.00012 0.00009 -3.13004 D23 -1.04813 -0.00009 0.00021 0.00034 0.00054 -1.04759 D24 1.05802 -0.00011 0.00021 -0.00025 -0.00004 1.05798 D25 1.10645 -0.00010 0.00007 0.00064 0.00072 1.10717 D26 -3.09473 -0.00008 0.00007 0.00110 0.00117 -3.09357 D27 -0.98858 -0.00010 0.00007 0.00051 0.00058 -0.98800 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.007442 0.001800 NO RMS Displacement 0.002273 0.001200 NO Predicted change in Energy=-1.604893D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033046 -0.232918 -0.087279 2 6 0 0.072589 0.045443 1.414449 3 6 0 1.484603 -0.197143 1.938475 4 35 0 2.728583 1.306598 1.541087 5 6 0 -0.905209 -0.842507 2.202393 6 1 0 -1.038525 -0.014958 -0.453876 7 1 0 0.670976 0.377175 -0.656699 8 1 0 0.179673 -1.284825 -0.300692 9 1 0 -1.926194 -0.699657 1.841350 10 1 0 -0.659366 -1.902359 2.085512 11 1 0 -0.890122 -0.608337 3.269445 12 1 0 -0.187327 1.090244 1.605203 13 1 0 1.949427 -1.077710 1.500540 14 1 0 1.512048 -0.270140 3.022207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530957 0.000000 3 C 2.531446 1.525527 0.000000 4 Br 3.556441 2.942932 1.991643 0.000000 5 C 2.524850 1.537986 2.489448 4.273221 0.000000 6 H 1.092195 2.174596 3.481769 4.462902 2.785387 7 H 1.091833 2.181231 2.779705 3.150846 3.485168 8 H 1.094214 2.173198 2.810652 4.074869 2.763703 9 H 2.742529 2.175443 3.448984 5.077614 1.092322 10 H 2.810752 2.186324 2.743352 4.698084 1.094252 11 H 3.484697 2.189806 2.753158 4.444010 1.092548 12 H 2.153846 1.093414 2.136302 2.924628 2.146513 13 H 2.676759 2.188927 1.087771 2.508715 2.949045 14 H 3.472405 2.180944 1.086533 2.481890 2.615880 6 7 8 9 10 6 H 0.000000 7 H 1.765588 0.000000 8 H 1.766362 1.769283 0.000000 9 H 2.554375 3.760999 3.060301 0.000000 10 H 3.186618 3.806022 2.603709 1.763792 0.000000 11 H 3.773227 4.338533 3.787872 1.766703 1.769022 12 H 2.487131 2.522172 3.067259 2.506626 3.067441 13 H 3.725190 2.899105 2.533646 3.908902 2.797863 14 H 4.318992 3.828938 3.721083 3.660658 2.873425 11 12 13 14 11 H 0.000000 12 H 2.479678 0.000000 13 H 3.378220 3.045767 0.000000 14 H 2.438426 2.597387 1.777340 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2705039 1.3509313 1.2101663 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 324.8828877381 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.13D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.002616 -0.001246 -0.000368 Rot= 1.000000 0.000074 -0.000000 -0.000558 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04934918 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000577365 0.002324544 -0.000509461 2 6 -0.000528505 -0.003539772 -0.000180706 3 6 -0.000500471 0.002133823 0.002246689 4 35 0.000440872 -0.000828578 -0.001653365 5 6 -0.000001804 -0.000005456 0.000008991 6 1 0.000005581 -0.000014568 0.000009438 7 1 0.000016635 -0.000002205 0.000016258 8 1 -0.000007827 0.000005052 0.000008352 9 1 -0.000005459 0.000005057 -0.000008352 10 1 -0.000006948 -0.000005094 0.000003959 11 1 -0.000000237 -0.000008202 0.000005828 12 1 -0.000005501 -0.000022734 0.000009295 13 1 0.000013844 -0.000013106 0.000020512 14 1 0.000002452 -0.000028760 0.000022562 ------------------------------------------------------------------- Cartesian Forces: Max 0.003539772 RMS 0.000877068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002428635 RMS 0.000499621 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 23 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.76D-06 DEPred=-1.60D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-02 DXNew= 1.0163D+00 4.2313D-02 Trust test= 1.10D+00 RLast= 1.41D-02 DXMaxT set to 6.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00246 0.00326 0.01660 0.04086 0.04250 Eigenvalues --- 0.04844 0.04902 0.05364 0.05479 0.05497 Eigenvalues --- 0.05598 0.11468 0.12242 0.12745 0.12980 Eigenvalues --- 0.14259 0.14745 0.15498 0.16167 0.17471 Eigenvalues --- 0.17727 0.18998 0.21187 0.27655 0.28794 Eigenvalues --- 0.30690 0.33956 0.34232 0.34357 0.34599 Eigenvalues --- 0.34722 0.34885 0.34988 0.35296 0.35546 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.18736874D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07883 -0.07883 Iteration 1 RMS(Cart)= 0.00037633 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89309 0.00000 0.00005 0.00002 0.00007 2.89316 R2 2.06395 -0.00001 -0.00000 -0.00003 -0.00003 2.06392 R3 2.06327 0.00000 -0.00002 0.00001 -0.00001 2.06325 R4 2.06776 -0.00001 -0.00001 -0.00003 -0.00003 2.06773 R5 2.88283 -0.00002 0.00002 -0.00007 -0.00005 2.88278 R6 2.90637 0.00002 0.00002 0.00007 0.00009 2.90646 R7 2.06625 -0.00002 -0.00002 -0.00005 -0.00007 2.06618 R8 3.76366 -0.00002 -0.00009 -0.00006 -0.00016 3.76350 R9 2.05559 0.00001 -0.00001 0.00004 0.00003 2.05562 R10 2.05325 0.00002 0.00003 0.00006 0.00009 2.05334 R11 2.06419 0.00001 -0.00002 0.00003 0.00001 2.06420 R12 2.06784 0.00000 -0.00000 0.00001 0.00001 2.06784 R13 2.06462 0.00000 0.00000 0.00002 0.00002 2.06464 A1 1.93529 0.00000 -0.00003 0.00007 0.00004 1.93533 A2 1.94495 -0.00002 -0.00006 -0.00006 -0.00012 1.94482 A3 1.93124 -0.00001 -0.00004 -0.00012 -0.00015 1.93109 A4 1.88289 0.00002 0.00007 0.00014 0.00021 1.88310 A5 1.88110 -0.00000 -0.00000 -0.00004 -0.00004 1.88106 A6 1.88610 0.00001 0.00006 0.00002 0.00008 1.88618 A7 1.95185 -0.00030 -0.00001 -0.00021 -0.00021 1.95164 A8 1.93232 0.00099 0.00007 -0.00011 -0.00004 1.93228 A9 1.90547 -0.00071 -0.00006 0.00022 0.00016 1.90563 A10 1.89723 -0.00001 0.00006 0.00010 0.00016 1.89738 A11 1.88814 0.00002 -0.00007 0.00013 0.00005 1.88819 A12 1.88722 -0.00001 0.00001 -0.00012 -0.00011 1.88711 A13 1.97091 -0.00007 -0.00014 -0.00011 -0.00025 1.97066 A14 1.96704 -0.00045 0.00002 0.00013 0.00015 1.96719 A15 1.95701 0.00050 0.00003 0.00007 0.00010 1.95710 A16 1.83793 -0.00087 0.00000 0.00005 0.00005 1.83798 A17 1.80695 0.00094 0.00015 0.00011 0.00026 1.80721 A18 1.91387 -0.00002 -0.00005 -0.00026 -0.00031 1.91356 A19 1.92773 -0.00001 -0.00002 -0.00009 -0.00011 1.92762 A20 1.94082 0.00001 0.00000 0.00007 0.00007 1.94089 A21 1.94748 0.00001 -0.00003 0.00008 0.00005 1.94753 A22 1.87691 -0.00000 0.00004 -0.00003 0.00001 1.87692 A23 1.88356 0.00000 0.00004 0.00001 0.00005 1.88361 A24 1.88474 -0.00001 -0.00002 -0.00005 -0.00007 1.88467 D1 -3.10061 0.00037 0.00036 0.00003 0.00038 -3.10023 D2 1.06397 -0.00012 0.00024 0.00012 0.00036 1.06433 D3 -1.01172 -0.00026 0.00022 0.00020 0.00042 -1.01130 D4 -1.00289 0.00038 0.00039 0.00020 0.00059 -1.00230 D5 -3.12149 -0.00011 0.00027 0.00030 0.00057 -3.12092 D6 1.08600 -0.00025 0.00025 0.00038 0.00063 1.08663 D7 1.09616 0.00037 0.00040 0.00010 0.00051 1.09666 D8 -1.02244 -0.00011 0.00028 0.00020 0.00048 -1.02196 D9 -3.09814 -0.00025 0.00027 0.00028 0.00054 -3.09760 D10 1.38230 -0.00243 0.00000 0.00000 0.00000 1.38230 D11 -0.69786 -0.00093 0.00008 -0.00008 0.00001 -0.69785 D12 -2.86758 -0.00094 0.00012 0.00011 0.00023 -2.86735 D13 -2.76214 -0.00138 0.00013 -0.00021 -0.00008 -2.76222 D14 1.44088 0.00013 0.00021 -0.00029 -0.00008 1.44081 D15 -0.72883 0.00012 0.00024 -0.00010 0.00014 -0.72869 D16 -0.71675 -0.00138 0.00013 -0.00023 -0.00010 -0.71685 D17 -2.79691 0.00012 0.00021 -0.00031 -0.00009 -2.79700 D18 1.31656 0.00011 0.00025 -0.00012 0.00013 1.31669 D19 -0.97953 0.00019 0.00009 -0.00067 -0.00059 -0.98012 D20 1.10292 0.00018 0.00012 -0.00072 -0.00060 1.10232 D21 -3.07470 0.00019 0.00008 -0.00068 -0.00060 -3.07530 D22 -3.13004 -0.00009 0.00001 -0.00040 -0.00040 -3.13044 D23 -1.04759 -0.00009 0.00004 -0.00045 -0.00041 -1.04800 D24 1.05798 -0.00009 -0.00000 -0.00041 -0.00041 1.05757 D25 1.10717 -0.00010 0.00006 -0.00054 -0.00048 1.10668 D26 -3.09357 -0.00011 0.00009 -0.00059 -0.00050 -3.09406 D27 -0.98800 -0.00010 0.00005 -0.00055 -0.00050 -0.98850 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001116 0.001800 YES RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-5.025742D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.531 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0922 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0918 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0942 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5255 -DE/DX = 0.0 ! ! R6 R(2,5) 1.538 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0934 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9916 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0878 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0865 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0923 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0943 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0925 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.8842 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.4372 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.6521 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.8816 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.7792 -DE/DX = 0.0 ! ! A6 A(7,1,8) 108.0655 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.8328 -DE/DX = -0.0003 ! ! A8 A(1,2,5) 110.7138 -DE/DX = 0.001 ! ! A9 A(1,2,12) 109.1754 -DE/DX = -0.0007 ! ! A10 A(3,2,5) 108.7032 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.1825 -DE/DX = 0.0 ! ! A12 A(5,2,12) 108.1298 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.9248 -DE/DX = -0.0001 ! ! A14 A(2,3,13) 112.703 -DE/DX = -0.0005 ! ! A15 A(2,3,14) 112.1283 -DE/DX = 0.0005 ! ! A16 A(4,3,13) 105.3059 -DE/DX = -0.0009 ! ! A17 A(4,3,14) 103.5304 -DE/DX = 0.0009 ! ! A18 A(13,3,14) 109.6565 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.451 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.2007 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.5826 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.539 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.9202 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9878 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -177.6521 -DE/DX = 0.0004 ! ! D2 D(6,1,2,5) 60.9611 -DE/DX = -0.0001 ! ! D3 D(6,1,2,12) -57.9675 -DE/DX = -0.0003 ! ! D4 D(7,1,2,3) -57.4614 -DE/DX = 0.0004 ! ! D5 D(7,1,2,5) -178.8482 -DE/DX = -0.0001 ! ! D6 D(7,1,2,12) 62.2232 -DE/DX = -0.0002 ! ! D7 D(8,1,2,3) 62.8051 -DE/DX = 0.0004 ! ! D8 D(8,1,2,5) -58.5817 -DE/DX = -0.0001 ! ! D9 D(8,1,2,12) -177.5103 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) 79.1998 -DE/DX = -0.0024 ! ! D11 D(1,2,3,13) -39.9845 -DE/DX = -0.0009 ! ! D12 D(1,2,3,14) -164.3 -DE/DX = -0.0009 ! ! D13 D(5,2,3,4) -158.259 -DE/DX = -0.0014 ! ! D14 D(5,2,3,13) 82.5566 -DE/DX = 0.0001 ! ! D15 D(5,2,3,14) -41.7589 -DE/DX = 0.0001 ! ! D16 D(12,2,3,4) -41.0668 -DE/DX = -0.0014 ! ! D17 D(12,2,3,13) -160.2511 -DE/DX = 0.0001 ! ! D18 D(12,2,3,14) 75.4334 -DE/DX = 0.0001 ! ! D19 D(1,2,5,9) -56.1231 -DE/DX = 0.0002 ! ! D20 D(1,2,5,10) 63.1927 -DE/DX = 0.0002 ! ! D21 D(1,2,5,11) -176.1671 -DE/DX = 0.0002 ! ! D22 D(3,2,5,9) -179.3383 -DE/DX = -0.0001 ! ! D23 D(3,2,5,10) -60.0225 -DE/DX = -0.0001 ! ! D24 D(3,2,5,11) 60.6178 -DE/DX = -0.0001 ! ! D25 D(12,2,5,9) 63.4359 -DE/DX = -0.0001 ! ! D26 D(12,2,5,10) -177.2483 -DE/DX = -0.0001 ! ! D27 D(12,2,5,11) -56.608 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00839465 RMS(Int)= 0.00623663 Iteration 2 RMS(Cart)= 0.00007249 RMS(Int)= 0.00623641 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00623641 Iteration 1 RMS(Cart)= 0.00529102 RMS(Int)= 0.00393148 Iteration 2 RMS(Cart)= 0.00333514 RMS(Int)= 0.00436545 Iteration 3 RMS(Cart)= 0.00210218 RMS(Int)= 0.00500284 Iteration 4 RMS(Cart)= 0.00132500 RMS(Int)= 0.00550120 Iteration 5 RMS(Cart)= 0.00083514 RMS(Int)= 0.00584356 Iteration 6 RMS(Cart)= 0.00052638 RMS(Int)= 0.00606857 Iteration 7 RMS(Cart)= 0.00033177 RMS(Int)= 0.00621363 Iteration 8 RMS(Cart)= 0.00020911 RMS(Int)= 0.00630625 Iteration 9 RMS(Cart)= 0.00013180 RMS(Int)= 0.00636508 Iteration 10 RMS(Cart)= 0.00008307 RMS(Int)= 0.00640233 Iteration 11 RMS(Cart)= 0.00005236 RMS(Int)= 0.00642588 Iteration 12 RMS(Cart)= 0.00003300 RMS(Int)= 0.00644075 Iteration 13 RMS(Cart)= 0.00002080 RMS(Int)= 0.00645013 Iteration 14 RMS(Cart)= 0.00001311 RMS(Int)= 0.00645605 Iteration 15 RMS(Cart)= 0.00000826 RMS(Int)= 0.00645978 Iteration 16 RMS(Cart)= 0.00000521 RMS(Int)= 0.00646213 Iteration 17 RMS(Cart)= 0.00000328 RMS(Int)= 0.00646361 Iteration 18 RMS(Cart)= 0.00000207 RMS(Int)= 0.00646455 Iteration 19 RMS(Cart)= 0.00000130 RMS(Int)= 0.00646514 Iteration 20 RMS(Cart)= 0.00000082 RMS(Int)= 0.00646551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045852 -0.244652 -0.085617 2 6 0 0.082381 0.054837 1.410342 3 6 0 1.494103 -0.198438 1.930009 4 35 0 2.728126 1.329778 1.600558 5 6 0 -0.899090 -0.835106 2.191537 6 1 0 -1.054994 -0.025811 -0.441434 7 1 0 0.654027 0.352629 -0.673459 8 1 0 0.157430 -1.300896 -0.286396 9 1 0 -1.919390 -0.685544 1.831253 10 1 0 -0.657417 -1.895045 2.066939 11 1 0 -0.883375 -0.608912 3.260312 12 1 0 -0.172096 1.099179 1.610534 13 1 0 1.964372 -1.077007 1.493836 14 1 0 1.509884 -0.276105 3.013701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531023 0.000000 3 C 2.536995 1.525503 0.000000 4 Br 3.607904 2.943064 1.991681 0.000000 5 C 2.502415 1.538035 2.490205 4.265288 0.000000 6 H 1.092184 2.174673 3.485891 4.507699 2.758949 7 H 1.091848 2.181212 2.790600 3.229220 3.468586 8 H 1.094206 2.173147 2.813283 4.133948 2.733743 9 H 2.716416 2.175411 3.449486 5.070912 1.092330 10 H 2.780522 2.186426 2.743404 4.698818 1.094259 11 H 3.468338 2.189893 2.755104 4.422244 1.092561 12 H 2.167659 1.093383 2.135905 2.909392 2.146520 13 H 2.688585 2.197711 1.087789 2.527316 2.957148 14 H 3.468007 2.172106 1.086587 2.461696 2.606069 6 7 8 9 10 6 H 0.000000 7 H 1.765730 0.000000 8 H 1.766310 1.769342 0.000000 9 H 2.519431 3.738162 3.029237 0.000000 10 H 3.153417 3.779114 2.560307 1.763808 0.000000 11 H 3.751317 4.331595 3.760486 1.766750 1.768993 12 H 2.501137 2.540952 3.076896 2.507387 3.067446 13 H 3.737226 2.908269 2.546447 3.917997 2.805603 14 H 4.310360 3.837049 3.710791 3.650444 2.866098 11 12 13 14 11 H 0.000000 12 H 2.478964 0.000000 13 H 3.383669 3.051868 0.000000 14 H 2.428840 2.586376 1.777075 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2966364 1.3394794 1.2039269 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 324.3929968354 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.05D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.034710 0.031392 0.017089 Rot= 0.999974 -0.004224 0.005154 -0.002628 Ang= -0.82 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) = -2732.04868428 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002303491 0.004955079 -0.001386927 2 6 -0.002148056 -0.007353143 -0.000899952 3 6 -0.001545034 0.003897002 0.005795973 4 35 0.000982668 -0.001374074 -0.003419902 5 6 0.000057969 0.000458313 0.002314597 6 1 0.000110806 0.000063987 0.000005915 7 1 0.000074420 -0.000000560 -0.000514291 8 1 0.000053887 0.000180288 0.000298769 9 1 0.000071136 0.000052299 -0.000000318 10 1 0.000062135 0.000094120 0.000000426 11 1 -0.000215358 -0.000196774 0.000222469 12 1 -0.000018597 -0.000196390 -0.001384604 13 1 0.000392961 0.000987131 -0.001025587 14 1 -0.000182428 -0.001567278 -0.000006569 ------------------------------------------------------------------- Cartesian Forces: Max 0.007353143 RMS 0.002010420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005389948 RMS 0.001238680 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 24 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00246 0.00327 0.01657 0.04100 0.04259 Eigenvalues --- 0.04831 0.04924 0.05363 0.05488 0.05498 Eigenvalues --- 0.05600 0.11474 0.12245 0.12744 0.12980 Eigenvalues --- 0.14263 0.14751 0.15499 0.16165 0.17455 Eigenvalues --- 0.17723 0.18983 0.21234 0.27637 0.28793 Eigenvalues --- 0.30670 0.33956 0.34232 0.34358 0.34597 Eigenvalues --- 0.34723 0.34887 0.34988 0.35295 0.35545 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.08225926D-04 EMin= 2.45815667D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02191910 RMS(Int)= 0.00036235 Iteration 2 RMS(Cart)= 0.00037335 RMS(Int)= 0.00005893 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00005893 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89321 0.00033 0.00000 0.00047 0.00047 2.89369 R2 2.06393 -0.00009 0.00000 -0.00014 -0.00014 2.06379 R3 2.06329 0.00032 0.00000 0.00056 0.00056 2.06386 R4 2.06775 -0.00022 0.00000 -0.00030 -0.00030 2.06745 R5 2.88278 -0.00019 0.00000 0.00202 0.00202 2.88481 R6 2.90646 0.00107 0.00000 0.00036 0.00036 2.90683 R7 2.06619 -0.00044 0.00000 -0.00093 -0.00093 2.06527 R8 3.76373 0.00012 0.00000 -0.00019 -0.00019 3.76355 R9 2.05562 -0.00022 0.00000 -0.00008 -0.00008 2.05555 R10 2.05335 0.00010 0.00000 0.00016 0.00016 2.05351 R11 2.06420 -0.00006 0.00000 0.00024 0.00024 2.06444 R12 2.06785 -0.00008 0.00000 0.00012 0.00012 2.06797 R13 2.06464 0.00017 0.00000 0.00005 0.00005 2.06469 A1 1.93533 -0.00002 0.00000 0.00137 0.00137 1.93670 A2 1.94482 0.00066 0.00000 -0.00026 -0.00026 1.94456 A3 1.93110 -0.00051 0.00000 -0.00093 -0.00093 1.93017 A4 1.88311 -0.00025 0.00000 -0.00017 -0.00017 1.88294 A5 1.88104 0.00019 0.00000 0.00002 0.00002 1.88106 A6 1.88618 -0.00008 0.00000 -0.00004 -0.00004 1.88614 A7 1.95831 -0.00163 0.00000 -0.01063 -0.01076 1.94754 A8 1.90673 0.00415 0.00000 0.02287 0.02293 1.92966 A9 1.92436 -0.00200 0.00000 -0.01572 -0.01577 1.90860 A10 1.89805 -0.00106 0.00000 0.00125 0.00129 1.89934 A11 1.88766 0.00102 0.00000 0.00340 0.00327 1.89093 A12 1.88720 -0.00049 0.00000 -0.00093 -0.00085 1.88636 A13 1.97103 -0.00025 0.00000 -0.00081 -0.00099 1.97004 A14 1.97967 -0.00126 0.00000 -0.01013 -0.01019 1.96947 A15 1.94449 0.00132 0.00000 0.01302 0.01297 1.95746 A16 1.86036 -0.00194 0.00000 -0.02014 -0.02031 1.84005 A17 1.78321 0.00237 0.00000 0.02136 0.02120 1.80441 A18 1.91335 -0.00001 0.00000 -0.00150 -0.00146 1.91190 A19 1.92762 -0.00015 0.00000 0.00007 0.00007 1.92769 A20 1.94089 -0.00018 0.00000 0.00036 0.00036 1.94125 A21 1.94753 0.00051 0.00000 -0.00003 -0.00003 1.94751 A22 1.87692 0.00010 0.00000 -0.00035 -0.00035 1.87657 A23 1.88361 -0.00015 0.00000 0.00020 0.00020 1.88381 A24 1.88467 -0.00015 0.00000 -0.00028 -0.00028 1.88439 D1 -3.10979 0.00048 0.00000 0.01259 0.01252 -3.09727 D2 1.06712 0.00004 0.00000 0.00232 0.00230 1.06941 D3 -1.00454 -0.00070 0.00000 -0.00111 -0.00102 -1.00555 D4 -1.01185 0.00059 0.00000 0.01313 0.01306 -0.99879 D5 -3.11813 0.00015 0.00000 0.00286 0.00284 -3.11529 D6 1.09340 -0.00059 0.00000 -0.00057 -0.00048 1.09293 D7 1.08712 0.00058 0.00000 0.01229 0.01221 1.09934 D8 -1.01916 0.00014 0.00000 0.00201 0.00199 -1.01717 D9 -3.09081 -0.00060 0.00000 -0.00142 -0.00132 -3.09213 D10 1.44513 -0.00539 0.00000 0.00000 0.00000 1.44513 D11 -0.67393 -0.00167 0.00000 0.03508 0.03502 -0.63891 D12 -2.84286 -0.00173 0.00000 0.03457 0.03462 -2.80824 D13 -2.72677 -0.00194 0.00000 0.02276 0.02274 -2.70403 D14 1.43736 0.00178 0.00000 0.05784 0.05775 1.49511 D15 -0.73158 0.00172 0.00000 0.05733 0.05736 -0.67422 D16 -0.68121 -0.00254 0.00000 0.02420 0.02424 -0.65697 D17 -2.80027 0.00119 0.00000 0.05928 0.05926 -2.74102 D18 1.31398 0.00112 0.00000 0.05878 0.05886 1.37284 D19 -0.98528 0.00013 0.00000 0.00495 0.00496 -0.98032 D20 1.09716 0.00004 0.00000 0.00479 0.00480 1.10195 D21 -3.08046 0.00007 0.00000 0.00466 0.00467 -3.07579 D22 -3.12796 0.00019 0.00000 0.00288 0.00283 -3.12513 D23 -1.04553 0.00011 0.00000 0.00272 0.00267 -1.04286 D24 1.06004 0.00014 0.00000 0.00259 0.00254 1.06258 D25 1.10937 -0.00018 0.00000 -0.00132 -0.00128 1.10809 D26 -3.09138 -0.00026 0.00000 -0.00148 -0.00144 -3.09282 D27 -0.98581 -0.00023 0.00000 -0.00161 -0.00157 -0.98738 Item Value Threshold Converged? Maximum Force 0.001966 0.000450 NO RMS Force 0.000558 0.000300 NO Maximum Displacement 0.088059 0.001800 NO RMS Displacement 0.021958 0.001200 NO Predicted change in Energy=-2.080159D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036267 -0.245313 -0.088542 2 6 0 0.074695 0.047355 1.410400 3 6 0 1.489449 -0.200163 1.927735 4 35 0 2.710863 1.340285 1.609040 5 6 0 -0.905610 -0.831042 2.206366 6 1 0 -1.039910 -0.022417 -0.456945 7 1 0 0.673065 0.352350 -0.665111 8 1 0 0.166822 -1.301210 -0.290478 9 1 0 -1.926649 -0.686810 1.845621 10 1 0 -0.664541 -1.892876 2.097113 11 1 0 -0.887887 -0.589278 3.271722 12 1 0 -0.180843 1.093792 1.595013 13 1 0 1.969457 -1.053062 1.453023 14 1 0 1.515463 -0.322704 3.007159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531272 0.000000 3 C 2.528878 1.526574 0.000000 4 Br 3.597587 2.942874 1.991582 0.000000 5 C 2.522983 1.538227 2.492379 4.260322 0.000000 6 H 1.092109 2.175820 3.480798 4.493724 2.786600 7 H 1.092146 2.181471 2.773915 3.209424 3.483965 8 H 1.094049 2.172579 2.807511 4.130111 2.757789 9 H 2.740339 2.175729 3.451565 5.066716 1.092457 10 H 2.808253 2.186902 2.744748 4.699458 1.094323 11 H 3.483525 2.190065 2.758521 4.408937 1.092587 12 H 2.156029 1.092892 2.138902 2.902227 2.145699 13 H 2.655525 2.191542 1.087748 2.510406 2.980408 14 H 3.463700 2.182291 1.086669 2.479769 2.600244 6 7 8 9 10 6 H 0.000000 7 H 1.765805 0.000000 8 H 1.766133 1.769433 0.000000 9 H 2.555296 3.760605 3.053364 0.000000 10 H 3.187905 3.802646 2.596503 1.763735 0.000000 11 H 3.774573 4.338420 3.782661 1.767004 1.768886 12 H 2.488865 2.527263 3.067895 2.506229 3.066962 13 H 3.710323 2.853472 2.520093 3.932928 2.838677 14 H 4.315104 3.827649 3.694688 3.651011 2.836554 11 12 13 14 11 H 0.000000 12 H 2.478707 0.000000 13 H 3.418651 3.041864 0.000000 14 H 2.432518 2.622608 1.776196 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2256253 1.3446368 1.2072630 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 324.5004237584 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.21D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.007233 -0.003657 0.003643 Rot= 0.999997 0.000149 0.001095 -0.002178 Ang= 0.28 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04889646 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000715553 0.002911165 -0.000613189 2 6 -0.000782648 -0.004685961 -0.000228752 3 6 -0.000486921 0.002319194 0.003147910 4 35 0.000603819 -0.000892126 -0.002024032 5 6 -0.000062814 0.000027822 0.000029542 6 1 -0.000025998 0.000044391 -0.000016825 7 1 -0.000053666 -0.000006593 -0.000004816 8 1 0.000012360 -0.000030199 -0.000013807 9 1 0.000040561 -0.000005517 0.000032606 10 1 0.000031432 0.000036183 -0.000015603 11 1 0.000008938 0.000034545 -0.000029585 12 1 0.000078921 0.000080016 -0.000107911 13 1 -0.000040080 0.000139589 -0.000097577 14 1 -0.000039456 0.000027491 -0.000057963 ------------------------------------------------------------------- Cartesian Forces: Max 0.004685961 RMS 0.001121744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002980622 RMS 0.000614697 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 24 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.12D-04 DEPred=-2.08D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 1.0163D+00 4.2185D-01 Trust test= 1.02D+00 RLast= 1.41D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00246 0.00327 0.01586 0.04098 0.04271 Eigenvalues --- 0.04864 0.04907 0.05362 0.05476 0.05500 Eigenvalues --- 0.05598 0.11503 0.12253 0.12736 0.12995 Eigenvalues --- 0.14266 0.14742 0.15491 0.16167 0.17427 Eigenvalues --- 0.17755 0.18985 0.21252 0.27708 0.28829 Eigenvalues --- 0.30688 0.33972 0.34232 0.34357 0.34612 Eigenvalues --- 0.34722 0.34888 0.34987 0.35304 0.35541 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.74209009D-06 EMin= 2.45758374D-03 Quartic linear search produced a step of 0.04348. Iteration 1 RMS(Cart)= 0.00157747 RMS(Int)= 0.00000316 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89369 0.00003 0.00002 -0.00004 -0.00002 2.89367 R2 2.06379 0.00004 -0.00001 0.00011 0.00010 2.06389 R3 2.06386 -0.00004 0.00002 -0.00013 -0.00010 2.06376 R4 2.06745 0.00003 -0.00001 0.00016 0.00014 2.06760 R5 2.88481 0.00010 0.00009 0.00042 0.00051 2.88532 R6 2.90683 -0.00006 0.00002 -0.00047 -0.00045 2.90637 R7 2.06527 0.00004 -0.00004 0.00024 0.00020 2.06546 R8 3.76355 0.00000 -0.00001 0.00009 0.00008 3.76362 R9 2.05555 -0.00008 -0.00000 -0.00024 -0.00025 2.05530 R10 2.05351 -0.00006 0.00001 -0.00028 -0.00027 2.05324 R11 2.06444 -0.00005 0.00001 -0.00011 -0.00010 2.06434 R12 2.06797 -0.00003 0.00001 -0.00007 -0.00006 2.06791 R13 2.06469 -0.00002 0.00000 -0.00010 -0.00010 2.06459 A1 1.93670 -0.00002 0.00006 -0.00039 -0.00033 1.93637 A2 1.94456 0.00003 -0.00001 -0.00011 -0.00012 1.94444 A3 1.93017 0.00001 -0.00004 0.00064 0.00060 1.93077 A4 1.88294 -0.00003 -0.00001 -0.00031 -0.00032 1.88262 A5 1.88106 0.00001 0.00000 0.00011 0.00011 1.88117 A6 1.88614 -0.00001 -0.00000 0.00006 0.00006 1.88620 A7 1.94754 -0.00019 -0.00047 0.00134 0.00086 1.94841 A8 1.92966 0.00123 0.00100 0.00033 0.00133 1.93098 A9 1.90860 -0.00098 -0.00069 -0.00119 -0.00188 1.90672 A10 1.89934 -0.00011 0.00006 0.00015 0.00020 1.89954 A11 1.89093 -0.00002 0.00014 -0.00117 -0.00103 1.88990 A12 1.88636 0.00005 -0.00004 0.00050 0.00047 1.88683 A13 1.97004 0.00004 -0.00004 -0.00002 -0.00007 1.96997 A14 1.96947 -0.00067 -0.00044 -0.00030 -0.00075 1.96873 A15 1.95746 0.00056 0.00056 -0.00046 0.00010 1.95756 A16 1.84005 -0.00108 -0.00088 -0.00018 -0.00108 1.83897 A17 1.80441 0.00110 0.00092 -0.00029 0.00063 1.80504 A18 1.91190 0.00010 -0.00006 0.00131 0.00125 1.91315 A19 1.92769 0.00004 0.00000 0.00038 0.00038 1.92808 A20 1.94125 -0.00005 0.00002 -0.00026 -0.00025 1.94101 A21 1.94751 -0.00005 -0.00000 -0.00049 -0.00049 1.94702 A22 1.87657 0.00002 -0.00002 0.00017 0.00015 1.87672 A23 1.88381 0.00000 0.00001 -0.00007 -0.00006 1.88376 A24 1.88439 0.00005 -0.00001 0.00030 0.00029 1.88468 D1 -3.09727 0.00047 0.00054 0.00131 0.00186 -3.09542 D2 1.06941 -0.00011 0.00010 -0.00000 0.00009 1.06951 D3 -1.00555 -0.00032 -0.00004 -0.00008 -0.00012 -1.00568 D4 -0.99879 0.00044 0.00057 0.00059 0.00115 -0.99764 D5 -3.11529 -0.00014 0.00012 -0.00073 -0.00061 -3.11590 D6 1.09293 -0.00035 -0.00002 -0.00081 -0.00083 1.09210 D7 1.09934 0.00046 0.00053 0.00101 0.00154 1.10088 D8 -1.01717 -0.00012 0.00009 -0.00031 -0.00022 -1.01739 D9 -3.09213 -0.00033 -0.00006 -0.00038 -0.00044 -3.09257 D10 1.44513 -0.00298 0.00000 0.00000 0.00000 1.44513 D11 -0.63891 -0.00111 0.00152 0.00047 0.00199 -0.63692 D12 -2.80824 -0.00117 0.00151 -0.00069 0.00082 -2.80742 D13 -2.70403 -0.00163 0.00099 0.00138 0.00237 -2.70166 D14 1.49511 0.00024 0.00251 0.00186 0.00436 1.49947 D15 -0.67422 0.00018 0.00249 0.00070 0.00319 -0.67103 D16 -0.65697 -0.00164 0.00105 0.00142 0.00247 -0.65450 D17 -2.74102 0.00023 0.00258 0.00189 0.00446 -2.73655 D18 1.37284 0.00017 0.00256 0.00073 0.00329 1.37613 D19 -0.98032 0.00030 0.00022 0.00224 0.00246 -0.97787 D20 1.10195 0.00032 0.00021 0.00253 0.00274 1.10469 D21 -3.07579 0.00031 0.00020 0.00239 0.00260 -3.07320 D22 -3.12513 -0.00018 0.00012 0.00026 0.00038 -3.12475 D23 -1.04286 -0.00017 0.00012 0.00055 0.00066 -1.04219 D24 1.06258 -0.00018 0.00011 0.00041 0.00052 1.06311 D25 1.10809 -0.00013 -0.00006 0.00129 0.00124 1.10933 D26 -3.09282 -0.00011 -0.00006 0.00158 0.00152 -3.09130 D27 -0.98738 -0.00012 -0.00007 0.00144 0.00138 -0.98600 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.005165 0.001800 NO RMS Displacement 0.001577 0.001200 NO Predicted change in Energy=-1.226641D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036387 -0.245523 -0.089051 2 6 0 0.074750 0.045987 1.410095 3 6 0 1.489675 -0.200671 1.928171 4 35 0 2.709856 1.341131 1.611048 5 6 0 -0.905732 -0.830957 2.206982 6 1 0 -1.039889 -0.021129 -0.457089 7 1 0 0.673198 0.352280 -0.665061 8 1 0 0.165762 -1.301413 -0.292377 9 1 0 -1.926678 -0.687784 1.845715 10 1 0 -0.664102 -1.892845 2.099847 11 1 0 -0.888359 -0.586812 3.271746 12 1 0 -0.179857 1.092991 1.593394 13 1 0 1.970693 -1.051682 1.451398 14 1 0 1.515181 -0.324665 3.007297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531263 0.000000 3 C 2.529834 1.526845 0.000000 4 Br 3.598563 2.943054 1.991623 0.000000 5 C 2.523937 1.537987 2.492583 4.259763 0.000000 6 H 1.092163 2.175615 3.481435 4.493721 2.787668 7 H 1.092093 2.181336 2.774390 3.210370 3.484494 8 H 1.094125 2.173058 2.809841 4.132611 2.759751 9 H 2.740823 2.175752 3.451889 5.066459 1.092402 10 H 2.810510 2.186488 2.744391 4.699055 1.094290 11 H 3.483861 2.189465 2.758504 4.407044 1.092534 12 H 2.154721 1.092996 2.138451 2.900401 2.145917 13 H 2.655418 2.191160 1.087617 2.509463 2.982188 14 H 3.464246 2.182494 1.086526 2.480249 2.599549 6 7 8 9 10 6 H 0.000000 7 H 1.765603 0.000000 8 H 1.766310 1.769487 0.000000 9 H 2.556115 3.760994 3.053896 0.000000 10 H 3.190996 3.804428 2.600231 1.763761 0.000000 11 H 3.774542 4.338064 3.784811 1.766880 1.769000 12 H 2.487046 2.525267 3.067369 2.507231 3.066954 13 H 3.710521 2.852017 2.522081 3.934133 2.840807 14 H 4.315378 3.827976 3.696325 3.650688 2.834066 11 12 13 14 11 H 0.000000 12 H 2.478019 0.000000 13 H 3.421103 3.040502 0.000000 14 H 2.432213 2.623361 1.776758 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2196224 1.3446773 1.2071904 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 324.4861660127 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.23D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000456 0.000189 0.000681 Rot= 1.000000 -0.000122 0.000185 -0.000186 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04889775 A.U. after 7 cycles NFock= 7 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000697617 0.002730035 -0.000574107 2 6 -0.000674864 -0.004225293 -0.000208425 3 6 -0.000599327 0.002328192 0.002780217 4 35 0.000587001 -0.000867115 -0.001976116 5 6 -0.000038330 0.000006125 -0.000027282 6 1 -0.000004157 0.000008737 -0.000000148 7 1 -0.000010795 0.000001786 -0.000008260 8 1 0.000003403 0.000003196 0.000000451 9 1 0.000015917 0.000000297 0.000005204 10 1 0.000007137 0.000001801 0.000003604 11 1 0.000005791 0.000000630 0.000007023 12 1 0.000002325 0.000008684 -0.000004503 13 1 0.000005666 0.000005546 0.000001717 14 1 0.000002616 -0.000002620 0.000000626 ------------------------------------------------------------------- Cartesian Forces: Max 0.004225293 RMS 0.001036653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002864486 RMS 0.000589069 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 24 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.29D-06 DEPred=-1.23D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-02 DXNew= 1.0163D+00 3.3489D-02 Trust test= 1.05D+00 RLast= 1.12D-02 DXMaxT set to 6.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00248 0.00325 0.01552 0.04102 0.04251 Eigenvalues --- 0.04849 0.04915 0.05353 0.05470 0.05499 Eigenvalues --- 0.05598 0.11537 0.12211 0.12686 0.12991 Eigenvalues --- 0.14192 0.14765 0.15497 0.16165 0.17468 Eigenvalues --- 0.17778 0.18972 0.21166 0.27637 0.28815 Eigenvalues --- 0.30489 0.33933 0.34221 0.34350 0.34575 Eigenvalues --- 0.34671 0.34915 0.35020 0.35326 0.35537 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.37489783D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03300 -0.03300 Iteration 1 RMS(Cart)= 0.00020935 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89367 -0.00000 -0.00000 -0.00002 -0.00002 2.89365 R2 2.06389 0.00001 0.00000 0.00002 0.00002 2.06391 R3 2.06376 -0.00000 -0.00000 0.00000 0.00000 2.06376 R4 2.06760 -0.00000 0.00000 -0.00001 -0.00001 2.06759 R5 2.88532 0.00003 0.00002 0.00008 0.00010 2.88541 R6 2.90637 -0.00000 -0.00001 -0.00001 -0.00003 2.90635 R7 2.06546 0.00001 0.00001 0.00002 0.00003 2.06549 R8 3.76362 0.00000 0.00000 0.00001 0.00001 3.76363 R9 2.05530 -0.00000 -0.00001 -0.00000 -0.00001 2.05529 R10 2.05324 0.00000 -0.00001 0.00000 -0.00001 2.05323 R11 2.06434 -0.00002 -0.00000 -0.00005 -0.00005 2.06429 R12 2.06791 -0.00000 -0.00000 0.00000 -0.00000 2.06791 R13 2.06459 0.00001 -0.00000 0.00002 0.00002 2.06461 A1 1.93637 -0.00001 -0.00001 -0.00008 -0.00009 1.93628 A2 1.94444 0.00002 -0.00000 0.00009 0.00009 1.94453 A3 1.93077 0.00000 0.00002 0.00004 0.00006 1.93082 A4 1.88262 -0.00001 -0.00001 -0.00009 -0.00010 1.88252 A5 1.88117 0.00001 0.00000 0.00004 0.00004 1.88122 A6 1.88620 -0.00000 0.00000 0.00000 0.00000 1.88620 A7 1.94841 -0.00030 0.00003 0.00007 0.00010 1.94851 A8 1.93098 0.00116 0.00004 -0.00003 0.00001 1.93099 A9 1.90672 -0.00086 -0.00006 -0.00005 -0.00011 1.90661 A10 1.89954 -0.00003 0.00001 0.00004 0.00005 1.89959 A11 1.88990 0.00002 -0.00003 -0.00003 -0.00006 1.88984 A12 1.88683 0.00000 0.00002 -0.00001 0.00001 1.88684 A13 1.96997 0.00002 -0.00000 0.00013 0.00013 1.97010 A14 1.96873 -0.00057 -0.00002 0.00000 -0.00002 1.96871 A15 1.95756 0.00057 0.00000 -0.00000 -0.00000 1.95756 A16 1.83897 -0.00106 -0.00004 -0.00007 -0.00010 1.83887 A17 1.80504 0.00107 0.00002 -0.00003 -0.00001 1.80503 A18 1.91315 0.00000 0.00004 -0.00004 -0.00000 1.91315 A19 1.92808 0.00000 0.00001 0.00002 0.00003 1.92810 A20 1.94101 -0.00000 -0.00001 -0.00003 -0.00004 1.94097 A21 1.94702 -0.00001 -0.00002 -0.00004 -0.00006 1.94696 A22 1.87672 0.00001 0.00000 0.00006 0.00007 1.87679 A23 1.88376 0.00000 -0.00000 0.00004 0.00004 1.88379 A24 1.88468 0.00000 0.00001 -0.00004 -0.00003 1.88465 D1 -3.09542 0.00043 0.00006 -0.00038 -0.00032 -3.09573 D2 1.06951 -0.00013 0.00000 -0.00046 -0.00046 1.06905 D3 -1.00568 -0.00030 -0.00000 -0.00040 -0.00040 -1.00608 D4 -0.99764 0.00043 0.00004 -0.00049 -0.00045 -0.99809 D5 -3.11590 -0.00014 -0.00002 -0.00057 -0.00059 -3.11649 D6 1.09210 -0.00031 -0.00003 -0.00051 -0.00054 1.09156 D7 1.10088 0.00043 0.00005 -0.00040 -0.00035 1.10053 D8 -1.01739 -0.00013 -0.00001 -0.00048 -0.00049 -1.01788 D9 -3.09257 -0.00030 -0.00001 -0.00042 -0.00044 -3.09301 D10 1.44513 -0.00286 0.00000 0.00000 -0.00000 1.44513 D11 -0.63692 -0.00110 0.00007 -0.00001 0.00005 -0.63687 D12 -2.80742 -0.00111 0.00003 0.00004 0.00007 -2.80735 D13 -2.70166 -0.00162 0.00008 0.00003 0.00011 -2.70155 D14 1.49947 0.00015 0.00014 0.00002 0.00017 1.49964 D15 -0.67103 0.00014 0.00011 0.00008 0.00018 -0.67084 D16 -0.65450 -0.00162 0.00008 0.00003 0.00012 -0.65438 D17 -2.73655 0.00015 0.00015 0.00002 0.00017 -2.73638 D18 1.37613 0.00014 0.00011 0.00008 0.00019 1.37632 D19 -0.97787 0.00024 0.00008 -0.00000 0.00008 -0.97779 D20 1.10469 0.00025 0.00009 0.00007 0.00016 1.10485 D21 -3.07320 0.00024 0.00009 -0.00004 0.00005 -3.07315 D22 -3.12475 -0.00012 0.00001 -0.00010 -0.00009 -3.12484 D23 -1.04219 -0.00012 0.00002 -0.00003 -0.00001 -1.04220 D24 1.06311 -0.00012 0.00002 -0.00014 -0.00012 1.06299 D25 1.10933 -0.00012 0.00004 -0.00009 -0.00005 1.10928 D26 -3.09130 -0.00012 0.00005 -0.00002 0.00003 -3.09127 D27 -0.98600 -0.00013 0.00005 -0.00012 -0.00008 -0.98608 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000781 0.001800 YES RMS Displacement 0.000209 0.001200 YES Predicted change in Energy=-2.023531D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5313 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0922 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0921 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5268 -DE/DX = 0.0 ! ! R6 R(2,5) 1.538 -DE/DX = 0.0 ! ! R7 R(2,12) 1.093 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9916 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0876 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0865 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0924 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0943 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0925 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.9459 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.4081 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.6248 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.8664 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.7832 -DE/DX = 0.0 ! ! A6 A(7,1,8) 108.0713 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.6354 -DE/DX = -0.0003 ! ! A8 A(1,2,5) 110.6373 -DE/DX = 0.0012 ! ! A9 A(1,2,12) 109.247 -DE/DX = -0.0009 ! ! A10 A(3,2,5) 108.8358 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.2833 -DE/DX = 0.0 ! ! A12 A(5,2,12) 108.1074 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.8711 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.7997 -DE/DX = -0.0006 ! ! A15 A(2,3,14) 112.1598 -DE/DX = 0.0006 ! ! A16 A(4,3,13) 105.3654 -DE/DX = -0.0011 ! ! A17 A(4,3,14) 103.4211 -DE/DX = 0.0011 ! ! A18 A(13,3,14) 109.6153 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.4706 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.2114 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.556 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.5279 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.9313 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9841 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -177.3542 -DE/DX = 0.0004 ! ! D2 D(6,1,2,5) 61.2782 -DE/DX = -0.0001 ! ! D3 D(6,1,2,12) -57.621 -DE/DX = -0.0003 ! ! D4 D(7,1,2,3) -57.1605 -DE/DX = 0.0004 ! ! D5 D(7,1,2,5) -178.5281 -DE/DX = -0.0001 ! ! D6 D(7,1,2,12) 62.5727 -DE/DX = -0.0003 ! ! D7 D(8,1,2,3) 63.0756 -DE/DX = 0.0004 ! ! D8 D(8,1,2,5) -58.2919 -DE/DX = -0.0001 ! ! D9 D(8,1,2,12) -177.1911 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) 82.7999 -DE/DX = -0.0029 ! ! D11 D(1,2,3,13) -36.4929 -DE/DX = -0.0011 ! ! D12 D(1,2,3,14) -160.8535 -DE/DX = -0.0011 ! ! D13 D(5,2,3,4) -154.7936 -DE/DX = -0.0016 ! ! D14 D(5,2,3,13) 85.9136 -DE/DX = 0.0001 ! ! D15 D(5,2,3,14) -38.4471 -DE/DX = 0.0001 ! ! D16 D(12,2,3,4) -37.5001 -DE/DX = -0.0016 ! ! D17 D(12,2,3,13) -156.7929 -DE/DX = 0.0001 ! ! D18 D(12,2,3,14) 78.8465 -DE/DX = 0.0001 ! ! D19 D(1,2,5,9) -56.0275 -DE/DX = 0.0002 ! ! D20 D(1,2,5,10) 63.2941 -DE/DX = 0.0002 ! ! D21 D(1,2,5,11) -176.0812 -DE/DX = 0.0002 ! ! D22 D(3,2,5,9) -179.0349 -DE/DX = -0.0001 ! ! D23 D(3,2,5,10) -59.7133 -DE/DX = -0.0001 ! ! D24 D(3,2,5,11) 60.9115 -DE/DX = -0.0001 ! ! D25 D(12,2,5,9) 63.5598 -DE/DX = -0.0001 ! ! D26 D(12,2,5,10) -177.1186 -DE/DX = -0.0001 ! ! D27 D(12,2,5,11) -56.4939 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00841717 RMS(Int)= 0.00623630 Iteration 2 RMS(Cart)= 0.00007178 RMS(Int)= 0.00623608 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00623608 Iteration 1 RMS(Cart)= 0.00530445 RMS(Int)= 0.00393110 Iteration 2 RMS(Cart)= 0.00334317 RMS(Int)= 0.00436504 Iteration 3 RMS(Cart)= 0.00210702 RMS(Int)= 0.00500234 Iteration 4 RMS(Cart)= 0.00132793 RMS(Int)= 0.00550059 Iteration 5 RMS(Cart)= 0.00083691 RMS(Int)= 0.00584286 Iteration 6 RMS(Cart)= 0.00052745 RMS(Int)= 0.00606779 Iteration 7 RMS(Cart)= 0.00033242 RMS(Int)= 0.00621278 Iteration 8 RMS(Cart)= 0.00020950 RMS(Int)= 0.00630536 Iteration 9 RMS(Cart)= 0.00013204 RMS(Int)= 0.00636415 Iteration 10 RMS(Cart)= 0.00008322 RMS(Int)= 0.00640138 Iteration 11 RMS(Cart)= 0.00005245 RMS(Int)= 0.00642491 Iteration 12 RMS(Cart)= 0.00003305 RMS(Int)= 0.00643977 Iteration 13 RMS(Cart)= 0.00002083 RMS(Int)= 0.00644914 Iteration 14 RMS(Cart)= 0.00001313 RMS(Int)= 0.00645505 Iteration 15 RMS(Cart)= 0.00000827 RMS(Int)= 0.00645878 Iteration 16 RMS(Cart)= 0.00000521 RMS(Int)= 0.00646113 Iteration 17 RMS(Cart)= 0.00000329 RMS(Int)= 0.00646261 Iteration 18 RMS(Cart)= 0.00000207 RMS(Int)= 0.00646355 Iteration 19 RMS(Cart)= 0.00000131 RMS(Int)= 0.00646414 Iteration 20 RMS(Cart)= 0.00000082 RMS(Int)= 0.00646451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049470 -0.257160 -0.087430 2 6 0 0.084577 0.055490 1.405589 3 6 0 1.499240 -0.201320 1.919590 4 35 0 2.709322 1.361243 1.672277 5 6 0 -0.899249 -0.823530 2.196017 6 1 0 -1.057018 -0.032789 -0.444306 7 1 0 0.654731 0.328518 -0.682238 8 1 0 0.144383 -1.316938 -0.278259 9 1 0 -1.919515 -0.674449 1.835301 10 1 0 -0.661093 -1.885465 2.081785 11 1 0 -0.881489 -0.586693 3.262436 12 1 0 -0.164759 1.102148 1.597998 13 1 0 1.985906 -1.050304 1.444946 14 1 0 1.512543 -0.329844 2.998409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531282 0.000000 3 C 2.535694 1.526898 0.000000 4 Br 3.650579 2.943705 1.991750 0.000000 5 C 2.501405 1.537974 2.493252 4.250802 0.000000 6 H 1.092180 2.175579 3.485808 4.539666 2.760701 7 H 1.092115 2.181431 2.786293 3.291140 3.467913 8 H 1.094132 2.173127 2.812611 4.190007 2.730323 9 H 2.714423 2.175741 3.452367 5.059323 1.092376 10 H 2.780459 2.186451 2.744028 4.697713 1.094291 11 H 3.467341 2.189421 2.760366 4.383718 1.092546 12 H 2.168335 1.093016 2.138070 2.886691 2.146006 13 H 2.668334 2.199859 1.087614 2.527958 2.989925 14 H 3.459417 2.173625 1.086529 2.459813 2.589266 6 7 8 9 10 6 H 0.000000 7 H 1.765571 0.000000 8 H 1.766345 1.769514 0.000000 9 H 2.520364 3.737738 3.023178 0.000000 10 H 3.157578 3.777954 2.557699 1.763786 0.000000 11 H 3.752007 4.331055 3.757952 1.766894 1.768989 12 H 2.501043 2.543530 3.076994 2.508342 3.066958 13 H 3.723439 2.863230 2.536087 3.942836 2.847747 14 H 4.306178 3.836201 3.685481 3.640137 2.825748 11 12 13 14 11 H 0.000000 12 H 2.477144 0.000000 13 H 3.426392 3.046610 0.000000 14 H 2.422204 2.612488 1.776621 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2507320 1.3331321 1.2008522 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 324.0058658201 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.14D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.035083 0.032320 0.017920 Rot= 0.999974 -0.004460 0.005192 -0.002309 Ang= -0.83 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) = -2732.04816420 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002415964 0.005330923 -0.001555563 2 6 -0.002280572 -0.007847405 -0.000931745 3 6 -0.001690876 0.003875759 0.006341618 4 35 0.001167852 -0.001284031 -0.003721171 5 6 0.000043455 0.000494886 0.002310846 6 1 0.000102144 0.000057441 0.000015376 7 1 0.000042165 -0.000027213 -0.000514196 8 1 0.000059566 0.000183338 0.000292564 9 1 0.000078685 0.000056033 0.000004754 10 1 0.000071269 0.000097558 0.000001071 11 1 -0.000213652 -0.000196321 0.000232603 12 1 -0.000035683 -0.000197747 -0.001403874 13 1 0.000390954 0.001044552 -0.000985808 14 1 -0.000151270 -0.001587773 -0.000086473 ------------------------------------------------------------------- Cartesian Forces: Max 0.007847405 RMS 0.002139280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005764920 RMS 0.001307557 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 25 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00248 0.00325 0.01554 0.04113 0.04258 Eigenvalues --- 0.04849 0.04925 0.05354 0.05480 0.05498 Eigenvalues --- 0.05599 0.11544 0.12213 0.12685 0.12990 Eigenvalues --- 0.14193 0.14773 0.15498 0.16164 0.17466 Eigenvalues --- 0.17759 0.18956 0.21206 0.27619 0.28811 Eigenvalues --- 0.30467 0.33933 0.34220 0.34350 0.34574 Eigenvalues --- 0.34671 0.34916 0.35021 0.35325 0.35537 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.22111365D-04 EMin= 2.47647673D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02205976 RMS(Int)= 0.00037726 Iteration 2 RMS(Cart)= 0.00038568 RMS(Int)= 0.00006272 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00006272 Iteration 1 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89370 0.00036 0.00000 0.00030 0.00030 2.89400 R2 2.06392 -0.00009 0.00000 0.00011 0.00011 2.06403 R3 2.06380 0.00029 0.00000 0.00045 0.00045 2.06425 R4 2.06761 -0.00022 0.00000 -0.00024 -0.00024 2.06737 R5 2.88542 -0.00009 0.00000 0.00341 0.00341 2.88883 R6 2.90635 0.00106 0.00000 -0.00013 -0.00013 2.90622 R7 2.06550 -0.00043 0.00000 -0.00052 -0.00052 2.06498 R8 3.76386 0.00016 0.00000 0.00012 0.00012 3.76398 R9 2.05529 -0.00021 0.00000 -0.00028 -0.00028 2.05501 R10 2.05324 0.00010 0.00000 -0.00011 -0.00011 2.05313 R11 2.06429 -0.00007 0.00000 -0.00027 -0.00027 2.06402 R12 2.06791 -0.00008 0.00000 0.00005 0.00005 2.06796 R13 2.06461 0.00018 0.00000 0.00015 0.00015 2.06476 A1 1.93628 -0.00005 0.00000 0.00024 0.00024 1.93652 A2 1.94453 0.00069 0.00000 0.00069 0.00069 1.94522 A3 1.93083 -0.00050 0.00000 0.00002 0.00002 1.93086 A4 1.88253 -0.00026 0.00000 -0.00131 -0.00131 1.88121 A5 1.88120 0.00020 0.00000 0.00042 0.00042 1.88162 A6 1.88621 -0.00010 0.00000 -0.00011 -0.00011 1.88609 A7 1.95517 -0.00160 0.00000 -0.00868 -0.00883 1.94634 A8 1.90541 0.00430 0.00000 0.02357 0.02363 1.92904 A9 1.92536 -0.00214 0.00000 -0.01791 -0.01795 1.90741 A10 1.90026 -0.00109 0.00000 0.00147 0.00148 1.90173 A11 1.88930 0.00102 0.00000 0.00236 0.00223 1.89153 A12 1.88694 -0.00049 0.00000 -0.00060 -0.00050 1.88644 A13 1.97050 -0.00009 0.00000 0.00122 0.00103 1.97153 A14 1.98117 -0.00137 0.00000 -0.01079 -0.01085 1.97032 A15 1.94495 0.00139 0.00000 0.01276 0.01269 1.95764 A16 1.86121 -0.00213 0.00000 -0.02148 -0.02164 1.83956 A17 1.78099 0.00246 0.00000 0.02106 0.02087 1.80186 A18 1.91293 -0.00001 0.00000 -0.00088 -0.00083 1.91210 A19 1.92810 -0.00015 0.00000 0.00059 0.00059 1.92869 A20 1.94097 -0.00019 0.00000 -0.00026 -0.00026 1.94071 A21 1.94696 0.00051 0.00000 -0.00075 -0.00075 1.94621 A22 1.87679 0.00011 0.00000 0.00038 0.00038 1.87717 A23 1.88380 -0.00015 0.00000 0.00044 0.00044 1.88423 A24 1.88464 -0.00015 0.00000 -0.00036 -0.00036 1.88428 D1 -3.10525 0.00051 0.00000 0.00934 0.00927 -3.09598 D2 1.07180 0.00002 0.00000 -0.00286 -0.00290 1.06891 D3 -0.99932 -0.00074 0.00000 -0.00583 -0.00573 -1.00505 D4 -1.00760 0.00063 0.00000 0.00830 0.00823 -0.99937 D5 -3.11373 0.00013 0.00000 -0.00390 -0.00393 -3.11766 D6 1.09833 -0.00063 0.00000 -0.00687 -0.00676 1.09156 D7 1.09103 0.00063 0.00000 0.00864 0.00857 1.09960 D8 -1.01511 0.00013 0.00000 -0.00356 -0.00360 -1.01870 D9 -3.08623 -0.00063 0.00000 -0.00653 -0.00643 -3.09266 D10 1.50796 -0.00576 0.00000 0.00000 -0.00000 1.50796 D11 -0.61295 -0.00182 0.00000 0.03587 0.03581 -0.57714 D12 -2.78285 -0.00186 0.00000 0.03523 0.03530 -2.74755 D13 -2.66610 -0.00214 0.00000 0.02500 0.02497 -2.64113 D14 1.49617 0.00180 0.00000 0.06087 0.06078 1.55695 D15 -0.67373 0.00177 0.00000 0.06024 0.06027 -0.61346 D16 -0.61875 -0.00275 0.00000 0.02640 0.02643 -0.59232 D17 -2.73966 0.00120 0.00000 0.06226 0.06224 -2.67742 D18 1.37363 0.00116 0.00000 0.06163 0.06172 1.43535 D19 -0.98297 0.00018 0.00000 0.00673 0.00674 -0.97622 D20 1.09967 0.00010 0.00000 0.00743 0.00745 1.10712 D21 -3.07832 0.00013 0.00000 0.00628 0.00629 -3.07203 D22 -3.12236 0.00015 0.00000 0.00169 0.00163 -3.12072 D23 -1.03972 0.00007 0.00000 0.00239 0.00234 -1.03739 D24 1.06547 0.00010 0.00000 0.00124 0.00118 1.06665 D25 1.11198 -0.00020 0.00000 -0.00159 -0.00154 1.11043 D26 -3.08857 -0.00028 0.00000 -0.00088 -0.00084 -3.08942 D27 -0.98338 -0.00025 0.00000 -0.00204 -0.00200 -0.98538 Item Value Threshold Converged? Maximum Force 0.001956 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.089863 0.001800 NO RMS Displacement 0.022079 0.001200 NO Predicted change in Energy=-2.157052D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040578 -0.258367 -0.091137 2 6 0 0.077123 0.046675 1.404992 3 6 0 1.495112 -0.203618 1.918404 4 35 0 2.694768 1.369230 1.685387 5 6 0 -0.906122 -0.818831 2.210769 6 1 0 -1.044336 -0.032812 -0.457989 7 1 0 0.668818 0.331361 -0.676123 8 1 0 0.156681 -1.316760 -0.285409 9 1 0 -1.926908 -0.675144 1.849761 10 1 0 -0.668302 -1.882555 2.113497 11 1 0 -0.885646 -0.564781 3.273249 12 1 0 -0.172463 1.096017 1.580124 13 1 0 1.991857 -1.024111 1.405948 14 1 0 1.518105 -0.377398 2.990641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531439 0.000000 3 C 2.529742 1.528703 0.000000 4 Br 3.645165 2.946157 1.991813 0.000000 5 C 2.522311 1.537904 2.495974 4.246180 0.000000 6 H 1.092238 2.175933 3.482128 4.532183 2.785533 7 H 1.092352 2.182244 2.774984 3.279996 3.483895 8 H 1.094005 2.173186 2.808429 4.188134 2.758330 9 H 2.738435 2.176001 3.455035 5.056320 1.092235 10 H 2.809347 2.186222 2.745405 4.697618 1.094317 11 H 3.482401 2.188878 2.762979 4.368188 1.092623 12 H 2.155194 1.092741 2.141096 2.882141 2.145370 13 H 2.637882 2.193808 1.087463 2.510030 3.014657 14 H 3.455577 2.184159 1.086471 2.477687 2.584557 6 7 8 9 10 6 H 0.000000 7 H 1.764965 0.000000 8 H 1.766563 1.769532 0.000000 9 H 2.552887 3.759114 3.051551 0.000000 10 H 3.189904 3.804115 2.599128 1.763941 0.000000 11 H 3.772308 4.337853 3.783644 1.767123 1.768840 12 H 2.487634 2.526481 3.067579 2.507547 3.066307 13 H 3.698027 2.814739 2.512808 3.959226 2.883400 14 H 4.310207 3.829985 3.669929 3.641204 2.795577 11 12 13 14 11 H 0.000000 12 H 2.476601 0.000000 13 H 3.460899 3.034726 0.000000 14 H 2.427550 2.649251 1.775931 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1733213 1.3368569 1.2027680 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 323.9881962207 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.33D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.002977 -0.001967 0.005117 Rot= 0.999997 -0.000182 0.001504 -0.001743 Ang= -0.26 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04838254 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000765606 0.003171732 -0.000802046 2 6 -0.000635838 -0.004592618 -0.000222004 3 6 -0.000783895 0.002370020 0.003271060 4 35 0.000591205 -0.000846199 -0.002323462 5 6 0.000179477 0.000022255 0.000177417 6 1 0.000010483 -0.000050918 0.000011464 7 1 0.000050962 -0.000019251 0.000073705 8 1 -0.000021595 -0.000024073 -0.000001875 9 1 -0.000080754 0.000006482 -0.000023494 10 1 -0.000036137 -0.000005010 -0.000017193 11 1 -0.000030882 -0.000009207 -0.000039604 12 1 0.000041245 -0.000029402 -0.000041330 13 1 -0.000002774 0.000059619 -0.000057896 14 1 -0.000047105 -0.000053430 -0.000004740 ------------------------------------------------------------------- Cartesian Forces: Max 0.004592618 RMS 0.001158144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003270571 RMS 0.000674171 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 25 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.18D-04 DEPred=-2.16D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 1.0163D+00 4.4058D-01 Trust test= 1.01D+00 RLast= 1.47D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.00325 0.01531 0.04104 0.04247 Eigenvalues --- 0.04838 0.04925 0.05359 0.05470 0.05495 Eigenvalues --- 0.05595 0.11542 0.12202 0.12687 0.13001 Eigenvalues --- 0.14193 0.14752 0.15498 0.16163 0.17475 Eigenvalues --- 0.17848 0.18966 0.21096 0.27610 0.28738 Eigenvalues --- 0.30518 0.33925 0.34222 0.34351 0.34570 Eigenvalues --- 0.34675 0.34916 0.35015 0.35345 0.35535 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.90773582D-07 EMin= 2.47630760D-03 Quartic linear search produced a step of 0.03918. Iteration 1 RMS(Cart)= 0.00158243 RMS(Int)= 0.00000304 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000258 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89400 0.00003 0.00001 0.00014 0.00015 2.89415 R2 2.06403 -0.00002 0.00000 -0.00008 -0.00008 2.06395 R3 2.06425 -0.00002 0.00002 -0.00013 -0.00011 2.06414 R4 2.06737 0.00002 -0.00001 0.00007 0.00006 2.06743 R5 2.88883 -0.00018 0.00013 -0.00049 -0.00035 2.88848 R6 2.90622 0.00002 -0.00001 -0.00007 -0.00008 2.90614 R7 2.06498 -0.00004 -0.00002 -0.00010 -0.00012 2.06486 R8 3.76398 -0.00004 0.00000 -0.00015 -0.00014 3.76384 R9 2.05501 -0.00002 -0.00001 -0.00004 -0.00005 2.05496 R10 2.05313 0.00000 -0.00000 0.00001 0.00001 2.05314 R11 2.06402 0.00008 -0.00001 0.00025 0.00024 2.06427 R12 2.06796 -0.00000 0.00000 0.00001 0.00001 2.06797 R13 2.06476 -0.00004 0.00001 -0.00012 -0.00011 2.06465 A1 1.93652 0.00003 0.00001 0.00023 0.00024 1.93676 A2 1.94522 -0.00010 0.00003 -0.00084 -0.00081 1.94441 A3 1.93086 0.00001 0.00000 -0.00007 -0.00006 1.93079 A4 1.88121 0.00006 -0.00005 0.00082 0.00076 1.88198 A5 1.88162 -0.00003 0.00002 -0.00028 -0.00026 1.88136 A6 1.88609 0.00003 -0.00000 0.00017 0.00016 1.88626 A7 1.94634 -0.00039 -0.00035 0.00014 -0.00021 1.94614 A8 1.92904 0.00140 0.00093 0.00008 0.00100 1.93004 A9 1.90741 -0.00099 -0.00070 0.00005 -0.00066 1.90675 A10 1.90173 -0.00007 0.00006 0.00018 0.00024 1.90197 A11 1.89153 0.00003 0.00009 -0.00050 -0.00042 1.89111 A12 1.88644 -0.00001 -0.00002 0.00004 0.00002 1.88647 A13 1.97153 -0.00023 0.00004 -0.00109 -0.00106 1.97047 A14 1.97032 -0.00064 -0.00043 0.00023 -0.00020 1.97012 A15 1.95764 0.00065 0.00050 -0.00010 0.00039 1.95803 A16 1.83956 -0.00110 -0.00085 0.00009 -0.00077 1.83880 A17 1.80186 0.00134 0.00082 0.00055 0.00136 1.80322 A18 1.91210 0.00004 -0.00003 0.00038 0.00035 1.91245 A19 1.92869 -0.00001 0.00002 -0.00007 -0.00004 1.92865 A20 1.94071 0.00002 -0.00001 0.00024 0.00023 1.94094 A21 1.94621 0.00003 -0.00003 0.00015 0.00012 1.94632 A22 1.87717 -0.00002 0.00002 -0.00029 -0.00027 1.87690 A23 1.88423 -0.00002 0.00002 -0.00019 -0.00017 1.88406 A24 1.88428 -0.00001 -0.00001 0.00013 0.00011 1.88440 D1 -3.09598 0.00048 0.00036 0.00213 0.00249 -3.09349 D2 1.06891 -0.00014 -0.00011 0.00175 0.00164 1.07054 D3 -1.00505 -0.00037 -0.00022 0.00163 0.00141 -1.00365 D4 -0.99937 0.00051 0.00032 0.00276 0.00308 -0.99629 D5 -3.11766 -0.00010 -0.00015 0.00238 0.00222 -3.11544 D6 1.09156 -0.00033 -0.00027 0.00226 0.00200 1.09356 D7 1.09960 0.00049 0.00034 0.00237 0.00271 1.10230 D8 -1.01870 -0.00013 -0.00014 0.00199 0.00185 -1.01685 D9 -3.09266 -0.00036 -0.00025 0.00187 0.00162 -3.09104 D10 1.50796 -0.00327 -0.00000 0.00000 0.00000 1.50796 D11 -0.57714 -0.00121 0.00140 0.00051 0.00191 -0.57523 D12 -2.74755 -0.00127 0.00138 -0.00010 0.00129 -2.74626 D13 -2.64113 -0.00180 0.00098 0.00031 0.00129 -2.63984 D14 1.55695 0.00026 0.00238 0.00082 0.00320 1.56015 D15 -0.61346 0.00019 0.00236 0.00022 0.00258 -0.61088 D16 -0.59232 -0.00183 0.00104 0.00018 0.00122 -0.59111 D17 -2.67742 0.00023 0.00244 0.00069 0.00313 -2.67430 D18 1.43535 0.00016 0.00242 0.00008 0.00250 1.43786 D19 -0.97622 0.00025 0.00026 -0.00079 -0.00052 -0.97674 D20 1.10712 0.00024 0.00029 -0.00103 -0.00074 1.10637 D21 -3.07203 0.00027 0.00025 -0.00060 -0.00035 -3.07239 D22 -3.12072 -0.00013 0.00006 -0.00114 -0.00107 -3.12180 D23 -1.03739 -0.00015 0.00009 -0.00138 -0.00129 -1.03868 D24 1.06665 -0.00012 0.00005 -0.00095 -0.00091 1.06574 D25 1.11043 -0.00013 -0.00006 -0.00066 -0.00072 1.10971 D26 -3.08942 -0.00014 -0.00003 -0.00091 -0.00094 -3.09036 D27 -0.98538 -0.00012 -0.00008 -0.00048 -0.00055 -0.98593 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.004975 0.001800 NO RMS Displacement 0.001583 0.001200 NO Predicted change in Energy=-7.868582D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040133 -0.258565 -0.091311 2 6 0 0.077038 0.046010 1.405035 3 6 0 1.494967 -0.203705 1.918339 4 35 0 2.692156 1.370903 1.685174 5 6 0 -0.906232 -0.818817 2.211433 6 1 0 -1.043091 -0.031174 -0.459088 7 1 0 0.671451 0.329862 -0.674841 8 1 0 0.155113 -1.317372 -0.285539 9 1 0 -1.927249 -0.674475 1.850951 10 1 0 -0.669455 -1.882772 2.114062 11 1 0 -0.885179 -0.564699 3.273825 12 1 0 -0.172231 1.095449 1.579639 13 1 0 1.992675 -1.022497 1.404153 14 1 0 1.518279 -0.379242 2.990285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531517 0.000000 3 C 2.529473 1.528516 0.000000 4 Br 3.643689 2.944939 1.991737 0.000000 5 C 2.523221 1.537864 2.496002 4.245023 0.000000 6 H 1.092196 2.176143 3.481905 4.529431 2.787615 7 H 1.092293 2.181693 2.772626 3.276689 3.484126 8 H 1.094037 2.173233 2.809366 4.188928 2.758601 9 H 2.739812 2.176030 3.455102 5.054697 1.092363 10 H 2.810296 2.186359 2.746324 4.697954 1.094323 11 H 3.483097 2.188882 2.762744 4.366657 1.092563 12 H 2.154734 1.092677 2.140576 2.879536 2.145306 13 H 2.636723 2.193484 1.087438 2.509305 3.016098 14 H 3.455350 2.184269 1.086474 2.478771 2.584200 6 7 8 9 10 6 H 0.000000 7 H 1.765375 0.000000 8 H 1.766385 1.769616 0.000000 9 H 2.555749 3.760527 3.051907 0.000000 10 H 3.192040 3.804176 2.599552 1.763875 0.000000 11 H 3.774152 4.337661 3.783886 1.767068 1.768870 12 H 2.486782 2.525986 3.067205 2.507256 3.066372 13 H 3.697331 2.810111 2.513691 3.960625 2.886343 14 H 4.310445 3.827936 3.670059 3.641004 2.795451 11 12 13 14 11 H 0.000000 12 H 2.476823 0.000000 13 H 3.462267 3.033695 0.000000 14 H 2.427221 2.649992 1.776132 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1689087 1.3377742 1.2035069 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 324.0382230047 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.34D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.001551 -0.000956 -0.000147 Rot= 1.000000 0.000074 0.000029 -0.000365 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04838336 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000758944 0.003021779 -0.000659396 2 6 -0.000721125 -0.004530454 -0.000204940 3 6 -0.000701450 0.002339078 0.003116007 4 35 0.000655880 -0.000826247 -0.002230606 5 6 0.000038561 -0.000001198 0.000023983 6 1 0.000007443 -0.000005347 -0.000003534 7 1 0.000012230 -0.000001616 -0.000001268 8 1 0.000002937 -0.000008388 -0.000007674 9 1 -0.000017365 -0.000000537 -0.000003036 10 1 -0.000009653 0.000002213 -0.000010649 11 1 -0.000011162 0.000005916 -0.000011094 12 1 -0.000007693 -0.000001219 0.000002040 13 1 -0.000008126 -0.000001612 -0.000003483 14 1 0.000000580 0.000007630 -0.000006349 ------------------------------------------------------------------- Cartesian Forces: Max 0.004530454 RMS 0.001123279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003167220 RMS 0.000651193 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 25 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.22D-07 DEPred=-7.87D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 9.89D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00247 0.00320 0.01567 0.04099 0.04241 Eigenvalues --- 0.04848 0.04933 0.05276 0.05470 0.05498 Eigenvalues --- 0.05595 0.11553 0.12143 0.12680 0.13020 Eigenvalues --- 0.14209 0.14722 0.15498 0.16135 0.17479 Eigenvalues --- 0.17809 0.19001 0.20792 0.27610 0.28731 Eigenvalues --- 0.30401 0.33901 0.34209 0.34337 0.34522 Eigenvalues --- 0.34650 0.34898 0.34961 0.35301 0.35547 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.08982782D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06923 -0.06923 Iteration 1 RMS(Cart)= 0.00017016 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89415 -0.00000 0.00001 -0.00001 0.00000 2.89415 R2 2.06395 -0.00001 -0.00001 -0.00001 -0.00002 2.06393 R3 2.06414 0.00001 -0.00001 0.00003 0.00002 2.06416 R4 2.06743 0.00001 0.00000 0.00002 0.00003 2.06746 R5 2.88848 -0.00000 -0.00002 0.00003 0.00000 2.88848 R6 2.90614 -0.00000 -0.00001 -0.00001 -0.00002 2.90612 R7 2.06486 0.00000 -0.00001 0.00001 -0.00000 2.06486 R8 3.76384 0.00000 -0.00001 0.00004 0.00003 3.76386 R9 2.05496 -0.00000 -0.00000 0.00000 -0.00000 2.05496 R10 2.05314 -0.00001 0.00000 -0.00002 -0.00002 2.05312 R11 2.06427 0.00002 0.00002 0.00004 0.00005 2.06432 R12 2.06797 -0.00000 0.00000 -0.00001 -0.00001 2.06796 R13 2.06465 -0.00001 -0.00001 -0.00002 -0.00003 2.06462 A1 1.93676 0.00001 0.00002 0.00009 0.00010 1.93686 A2 1.94441 -0.00001 -0.00006 0.00000 -0.00005 1.94436 A3 1.93079 0.00001 -0.00000 0.00002 0.00001 1.93080 A4 1.88198 0.00000 0.00005 -0.00002 0.00004 1.88201 A5 1.88136 -0.00001 -0.00002 -0.00002 -0.00003 1.88132 A6 1.88626 -0.00000 0.00001 -0.00008 -0.00007 1.88619 A7 1.94614 -0.00036 -0.00001 -0.00010 -0.00011 1.94602 A8 1.93004 0.00130 0.00007 -0.00004 0.00003 1.93008 A9 1.90675 -0.00095 -0.00005 0.00007 0.00002 1.90677 A10 1.90197 -0.00003 0.00002 0.00004 0.00006 1.90203 A11 1.89111 0.00003 -0.00003 0.00009 0.00006 1.89117 A12 1.88647 -0.00001 0.00000 -0.00006 -0.00006 1.88641 A13 1.97047 -0.00003 -0.00007 -0.00003 -0.00010 1.97038 A14 1.97012 -0.00064 -0.00001 -0.00003 -0.00004 1.97008 A15 1.95803 0.00064 0.00003 0.00003 0.00005 1.95808 A16 1.83880 -0.00113 -0.00005 0.00011 0.00006 1.83885 A17 1.80322 0.00120 0.00009 -0.00011 -0.00002 1.80320 A18 1.91245 0.00001 0.00002 0.00003 0.00005 1.91250 A19 1.92865 0.00000 -0.00000 -0.00003 -0.00003 1.92862 A20 1.94094 0.00000 0.00002 0.00003 0.00004 1.94099 A21 1.94632 0.00000 0.00001 0.00004 0.00005 1.94637 A22 1.87690 -0.00001 -0.00002 -0.00007 -0.00009 1.87680 A23 1.88406 -0.00001 -0.00001 -0.00007 -0.00008 1.88398 A24 1.88440 0.00001 0.00001 0.00010 0.00011 1.88451 D1 -3.09349 0.00048 0.00017 0.00013 0.00031 -3.09318 D2 1.07054 -0.00014 0.00011 0.00017 0.00028 1.07083 D3 -1.00365 -0.00033 0.00010 0.00022 0.00032 -1.00333 D4 -0.99629 0.00048 0.00021 0.00017 0.00039 -0.99590 D5 -3.11544 -0.00014 0.00015 0.00021 0.00036 -3.11508 D6 1.09356 -0.00033 0.00014 0.00026 0.00040 1.09395 D7 1.10230 0.00047 0.00019 0.00009 0.00027 1.10257 D8 -1.01685 -0.00014 0.00013 0.00012 0.00025 -1.01660 D9 -3.09104 -0.00033 0.00011 0.00017 0.00029 -3.09075 D10 1.50796 -0.00317 0.00000 0.00000 -0.00000 1.50796 D11 -0.57523 -0.00121 0.00013 -0.00010 0.00003 -0.57520 D12 -2.74626 -0.00123 0.00009 -0.00014 -0.00005 -2.74631 D13 -2.63984 -0.00179 0.00009 -0.00008 0.00001 -2.63983 D14 1.56015 0.00017 0.00022 -0.00018 0.00004 1.56019 D15 -0.61088 0.00015 0.00018 -0.00022 -0.00004 -0.61092 D16 -0.59111 -0.00179 0.00008 -0.00008 0.00001 -0.59110 D17 -2.67430 0.00016 0.00022 -0.00018 0.00004 -2.67426 D18 1.43786 0.00014 0.00017 -0.00022 -0.00004 1.43781 D19 -0.97674 0.00026 -0.00004 -0.00003 -0.00006 -0.97681 D20 1.10637 0.00025 -0.00005 -0.00012 -0.00017 1.10620 D21 -3.07239 0.00026 -0.00002 0.00006 0.00003 -3.07236 D22 -3.12180 -0.00012 -0.00007 0.00009 0.00002 -3.12178 D23 -1.03868 -0.00013 -0.00009 -0.00000 -0.00009 -1.03877 D24 1.06574 -0.00011 -0.00006 0.00017 0.00011 1.06585 D25 1.10971 -0.00014 -0.00005 -0.00000 -0.00005 1.10966 D26 -3.09036 -0.00014 -0.00006 -0.00010 -0.00016 -3.09052 D27 -0.98593 -0.00013 -0.00004 0.00008 0.00004 -0.98589 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000610 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-1.235069D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5315 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0922 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0923 -DE/DX = 0.0 ! ! R4 R(1,8) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5285 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5379 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0927 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9917 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0874 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0865 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0924 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0943 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0926 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.9682 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.4065 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.6262 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.8294 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.7938 -DE/DX = 0.0 ! ! A6 A(7,1,8) 108.0747 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.5053 -DE/DX = -0.0004 ! ! A8 A(1,2,5) 110.5833 -DE/DX = 0.0013 ! ! A9 A(1,2,12) 109.249 -DE/DX = -0.0009 ! ! A10 A(3,2,5) 108.9748 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.3527 -DE/DX = 0.0 ! ! A12 A(5,2,12) 108.0866 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.8999 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.8796 -DE/DX = -0.0006 ! ! A15 A(2,3,14) 112.1868 -DE/DX = 0.0006 ! ! A16 A(4,3,13) 105.3553 -DE/DX = -0.0011 ! ! A17 A(4,3,14) 103.3166 -DE/DX = 0.0012 ! ! A18 A(13,3,14) 109.5754 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.5035 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.2078 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.5162 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.5384 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.9488 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9681 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -177.2439 -DE/DX = 0.0005 ! ! D2 D(6,1,2,5) 61.3376 -DE/DX = -0.0001 ! ! D3 D(6,1,2,12) -57.5046 -DE/DX = -0.0003 ! ! D4 D(7,1,2,3) -57.0831 -DE/DX = 0.0005 ! ! D5 D(7,1,2,5) -178.5015 -DE/DX = -0.0001 ! ! D6 D(7,1,2,12) 62.6562 -DE/DX = -0.0003 ! ! D7 D(8,1,2,3) 63.1572 -DE/DX = 0.0005 ! ! D8 D(8,1,2,5) -58.2613 -DE/DX = -0.0001 ! ! D9 D(8,1,2,12) -177.1035 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) 86.3998 -DE/DX = -0.0032 ! ! D11 D(1,2,3,13) -32.9582 -DE/DX = -0.0012 ! ! D12 D(1,2,3,14) -157.3492 -DE/DX = -0.0012 ! ! D13 D(5,2,3,4) -151.2518 -DE/DX = -0.0018 ! ! D14 D(5,2,3,13) 89.3902 -DE/DX = 0.0002 ! ! D15 D(5,2,3,14) -35.0009 -DE/DX = 0.0001 ! ! D16 D(12,2,3,4) -33.8679 -DE/DX = -0.0018 ! ! D17 D(12,2,3,13) -153.2259 -DE/DX = 0.0002 ! ! D18 D(12,2,3,14) 82.383 -DE/DX = 0.0001 ! ! D19 D(1,2,5,9) -55.9634 -DE/DX = 0.0003 ! ! D20 D(1,2,5,10) 63.3906 -DE/DX = 0.0003 ! ! D21 D(1,2,5,11) -176.0349 -DE/DX = 0.0003 ! ! D22 D(3,2,5,9) -178.8659 -DE/DX = -0.0001 ! ! D23 D(3,2,5,10) -59.512 -DE/DX = -0.0001 ! ! D24 D(3,2,5,11) 61.0626 -DE/DX = -0.0001 ! ! D25 D(12,2,5,9) 63.5817 -DE/DX = -0.0001 ! ! D26 D(12,2,5,10) -177.0643 -DE/DX = -0.0001 ! ! D27 D(12,2,5,11) -56.4898 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00843534 RMS(Int)= 0.00623596 Iteration 2 RMS(Cart)= 0.00007114 RMS(Int)= 0.00623574 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00623574 Iteration 1 RMS(Cart)= 0.00531449 RMS(Int)= 0.00393024 Iteration 2 RMS(Cart)= 0.00334878 RMS(Int)= 0.00436413 Iteration 3 RMS(Cart)= 0.00211014 RMS(Int)= 0.00500123 Iteration 4 RMS(Cart)= 0.00132965 RMS(Int)= 0.00549925 Iteration 5 RMS(Cart)= 0.00083786 RMS(Int)= 0.00584128 Iteration 6 RMS(Cart)= 0.00052796 RMS(Int)= 0.00606602 Iteration 7 RMS(Cart)= 0.00033269 RMS(Int)= 0.00621088 Iteration 8 RMS(Cart)= 0.00020964 RMS(Int)= 0.00630334 Iteration 9 RMS(Cart)= 0.00013210 RMS(Int)= 0.00636206 Iteration 10 RMS(Cart)= 0.00008324 RMS(Int)= 0.00639924 Iteration 11 RMS(Cart)= 0.00005245 RMS(Int)= 0.00642273 Iteration 12 RMS(Cart)= 0.00003305 RMS(Int)= 0.00643756 Iteration 13 RMS(Cart)= 0.00002083 RMS(Int)= 0.00644691 Iteration 14 RMS(Cart)= 0.00001312 RMS(Int)= 0.00645281 Iteration 15 RMS(Cart)= 0.00000827 RMS(Int)= 0.00645653 Iteration 16 RMS(Cart)= 0.00000521 RMS(Int)= 0.00645888 Iteration 17 RMS(Cart)= 0.00000328 RMS(Int)= 0.00646035 Iteration 18 RMS(Cart)= 0.00000207 RMS(Int)= 0.00646129 Iteration 19 RMS(Cart)= 0.00000130 RMS(Int)= 0.00646187 Iteration 20 RMS(Cart)= 0.00000082 RMS(Int)= 0.00646224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053224 -0.270048 -0.089553 2 6 0 0.086800 0.055795 1.400366 3 6 0 1.504537 -0.203554 1.909415 4 35 0 2.690395 1.388581 1.746911 5 6 0 -0.899391 -0.811522 2.200485 6 1 0 -1.060032 -0.042526 -0.446558 7 1 0 0.653258 0.305758 -0.691639 8 1 0 0.133579 -1.332679 -0.270910 9 1 0 -1.919828 -0.661676 1.840519 10 1 0 -0.665845 -1.875511 2.095963 11 1 0 -0.878154 -0.564625 3.264562 12 1 0 -0.157656 1.104816 1.584070 13 1 0 2.008075 -1.020313 1.397675 14 1 0 1.515595 -0.383590 2.980808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531548 0.000000 3 C 2.535136 1.528520 0.000000 4 Br 3.694739 2.945355 1.991873 0.000000 5 C 2.500693 1.537856 2.496641 4.234707 0.000000 6 H 1.092191 2.176240 3.486195 4.574393 2.761159 7 H 1.092326 2.181705 2.783803 3.356927 3.467479 8 H 1.094062 2.173295 2.812164 4.244310 2.728814 9 H 2.713442 2.176019 3.455561 5.046432 1.092393 10 H 2.780162 2.186384 2.746052 4.694729 1.094322 11 H 3.466608 2.188901 2.764781 4.341983 1.092552 12 H 2.168449 1.092681 2.140227 2.866782 2.145341 13 H 2.650226 2.202115 1.087439 2.527903 3.023484 14 H 3.449812 2.175388 1.086471 2.458302 2.573750 6 7 8 9 10 6 H 0.000000 7 H 1.765426 0.000000 8 H 1.766368 1.769620 0.000000 9 H 2.520580 3.737449 3.020739 0.000000 10 H 3.159056 3.777393 2.556528 1.763837 0.000000 11 H 3.752077 4.330625 3.756737 1.767032 1.768932 12 H 2.500825 2.544588 3.076874 2.508289 3.066372 13 H 3.710868 2.821210 2.528929 3.969024 2.892891 14 H 4.300816 3.834800 3.658471 3.630389 2.787016 11 12 13 14 11 H 0.000000 12 H 2.475924 0.000000 13 H 3.467454 3.039952 0.000000 14 H 2.417297 2.639318 1.776024 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2057875 1.3266574 1.1975238 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 323.6032419671 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.24D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.034149 0.032520 0.018316 Rot= 0.999974 -0.004594 0.005137 -0.002144 Ang= -0.83 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) = -2732.04760300 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002492925 0.005580866 -0.001688873 2 6 -0.002369414 -0.008112594 -0.000938050 3 6 -0.001802562 0.003696122 0.006753829 4 35 0.001292375 -0.001144504 -0.003933636 5 6 0.000063011 0.000525284 0.002326234 6 1 0.000099950 0.000047458 0.000022812 7 1 0.000024004 -0.000050264 -0.000511429 8 1 0.000065152 0.000178491 0.000282854 9 1 0.000072666 0.000059573 0.000008162 10 1 0.000074164 0.000104601 -0.000007216 11 1 -0.000218583 -0.000189848 0.000233835 12 1 -0.000053308 -0.000198415 -0.001423222 13 1 0.000378436 0.001098635 -0.000950677 14 1 -0.000118817 -0.001595406 -0.000174624 ------------------------------------------------------------------- Cartesian Forces: Max 0.008112594 RMS 0.002218215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006014653 RMS 0.001354878 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 26 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00247 0.00320 0.01566 0.04109 0.04249 Eigenvalues --- 0.04845 0.04945 0.05275 0.05479 0.05498 Eigenvalues --- 0.05597 0.11562 0.12144 0.12682 0.13024 Eigenvalues --- 0.14207 0.14728 0.15499 0.16134 0.17473 Eigenvalues --- 0.17792 0.18989 0.20841 0.27592 0.28725 Eigenvalues --- 0.30383 0.33901 0.34208 0.34337 0.34522 Eigenvalues --- 0.34650 0.34900 0.34961 0.35300 0.35547 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.32898310D-04 EMin= 2.46734823D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02278497 RMS(Int)= 0.00039664 Iteration 2 RMS(Cart)= 0.00040525 RMS(Int)= 0.00006628 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00006628 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89421 0.00037 0.00000 0.00042 0.00042 2.89462 R2 2.06394 -0.00009 0.00000 -0.00015 -0.00015 2.06379 R3 2.06420 0.00027 0.00000 0.00057 0.00057 2.06477 R4 2.06748 -0.00021 0.00000 0.00012 0.00012 2.06760 R5 2.88848 -0.00002 0.00000 0.00338 0.00338 2.89187 R6 2.90613 0.00106 0.00000 -0.00037 -0.00037 2.90576 R7 2.06487 -0.00042 0.00000 -0.00058 -0.00058 2.06429 R8 3.76409 0.00018 0.00000 0.00028 0.00028 3.76438 R9 2.05496 -0.00020 0.00000 -0.00029 -0.00029 2.05467 R10 2.05313 0.00009 0.00000 -0.00035 -0.00035 2.05278 R11 2.06432 -0.00006 0.00000 0.00049 0.00049 2.06481 R12 2.06797 -0.00008 0.00000 -0.00004 -0.00004 2.06793 R13 2.06462 0.00018 0.00000 -0.00022 -0.00022 2.06441 A1 1.93686 -0.00006 0.00000 0.00145 0.00145 1.93831 A2 1.94436 0.00071 0.00000 -0.00019 -0.00019 1.94417 A3 1.93081 -0.00050 0.00000 0.00021 0.00021 1.93102 A4 1.88202 -0.00025 0.00000 -0.00049 -0.00049 1.88154 A5 1.88131 0.00020 0.00000 -0.00014 -0.00014 1.88116 A6 1.88619 -0.00011 0.00000 -0.00091 -0.00091 1.88529 A7 1.95270 -0.00160 0.00000 -0.00986 -0.01002 1.94267 A8 1.90448 0.00440 0.00000 0.02433 0.02439 1.92887 A9 1.92554 -0.00223 0.00000 -0.01804 -0.01809 1.90746 A10 1.90269 -0.00112 0.00000 0.00195 0.00197 1.90466 A11 1.89063 0.00103 0.00000 0.00299 0.00284 1.89348 A12 1.88652 -0.00049 0.00000 -0.00115 -0.00104 1.88548 A13 1.97078 0.00001 0.00000 0.00033 0.00014 1.97092 A14 1.98254 -0.00145 0.00000 -0.01142 -0.01149 1.97105 A15 1.94547 0.00144 0.00000 0.01333 0.01327 1.95874 A16 1.86114 -0.00225 0.00000 -0.02097 -0.02116 1.83999 A17 1.77914 0.00252 0.00000 0.02106 0.02089 1.80003 A18 1.91228 -0.00000 0.00000 -0.00031 -0.00025 1.91203 A19 1.92861 -0.00014 0.00000 0.00021 0.00021 1.92883 A20 1.94099 -0.00020 0.00000 0.00024 0.00024 1.94123 A21 1.94637 0.00051 0.00000 -0.00007 -0.00007 1.94631 A22 1.87680 0.00011 0.00000 -0.00081 -0.00081 1.87599 A23 1.88398 -0.00015 0.00000 -0.00063 -0.00063 1.88335 A24 1.88451 -0.00014 0.00000 0.00102 0.00102 1.88553 D1 -3.10266 0.00054 0.00000 0.01233 0.01225 -3.09041 D2 1.07356 0.00000 0.00000 -0.00016 -0.00019 1.07337 D3 -0.99658 -0.00076 0.00000 -0.00286 -0.00275 -0.99933 D4 -1.00537 0.00065 0.00000 0.01256 0.01249 -0.99288 D5 -3.11234 0.00012 0.00000 0.00007 0.00004 -3.11229 D6 1.10070 -0.00065 0.00000 -0.00262 -0.00252 1.09819 D7 1.09311 0.00065 0.00000 0.01143 0.01136 1.10447 D8 -1.01385 0.00012 0.00000 -0.00106 -0.00109 -1.01494 D9 -3.08400 -0.00065 0.00000 -0.00376 -0.00365 -3.08764 D10 1.57079 -0.00601 0.00000 0.00000 0.00000 1.57079 D11 -0.55130 -0.00192 0.00000 0.03642 0.03636 -0.51494 D12 -2.72181 -0.00194 0.00000 0.03504 0.03510 -2.68671 D13 -2.60439 -0.00227 0.00000 0.02550 0.02547 -2.57893 D14 1.55670 0.00183 0.00000 0.06192 0.06182 1.61852 D15 -0.61380 0.00180 0.00000 0.06054 0.06057 -0.55324 D16 -0.55546 -0.00289 0.00000 0.02688 0.02691 -0.52855 D17 -2.67756 0.00121 0.00000 0.06330 0.06327 -2.61429 D18 1.43512 0.00118 0.00000 0.06192 0.06201 1.49714 D19 -0.98200 0.00022 0.00000 0.00527 0.00528 -0.97672 D20 1.10100 0.00014 0.00000 0.00455 0.00456 1.10557 D21 -3.07755 0.00017 0.00000 0.00597 0.00598 -3.07157 D22 -3.11929 0.00013 0.00000 0.00088 0.00082 -3.11847 D23 -1.03628 0.00005 0.00000 0.00016 0.00010 -1.03618 D24 1.06834 0.00008 0.00000 0.00158 0.00152 1.06986 D25 1.11236 -0.00022 0.00000 -0.00311 -0.00307 1.10930 D26 -3.08781 -0.00030 0.00000 -0.00383 -0.00379 -3.09160 D27 -0.98319 -0.00027 0.00000 -0.00241 -0.00237 -0.98555 Item Value Threshold Converged? Maximum Force 0.001960 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.090119 0.001800 NO RMS Displacement 0.022817 0.001200 NO Predicted change in Energy=-2.211062D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043836 -0.271387 -0.092817 2 6 0 0.078959 0.046626 1.400536 3 6 0 1.500462 -0.206044 1.907817 4 35 0 2.673776 1.396891 1.759193 5 6 0 -0.906258 -0.806965 2.216092 6 1 0 -1.045454 -0.040846 -0.462033 7 1 0 0.671133 0.306388 -0.683438 8 1 0 0.144270 -1.333240 -0.277743 9 1 0 -1.927699 -0.661395 1.856439 10 1 0 -0.674989 -1.872820 2.126832 11 1 0 -0.882557 -0.543381 3.275988 12 1 0 -0.166473 1.097980 1.566963 13 1 0 2.013108 -0.991622 1.358043 14 1 0 1.523668 -0.431279 2.970242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531768 0.000000 3 C 2.528174 1.530310 0.000000 4 Br 3.687615 2.947020 1.992023 0.000000 5 C 2.522236 1.537661 2.499689 4.228757 0.000000 6 H 1.092111 2.177411 3.482121 4.564384 2.789026 7 H 1.092629 2.181993 2.768570 3.341590 3.483531 8 H 1.094127 2.173688 2.808292 4.242773 2.756771 9 H 2.738730 2.176193 3.458652 5.041783 1.092649 10 H 2.808876 2.186371 2.749308 4.694720 1.094303 11 H 3.482280 2.188593 2.768478 4.325833 1.092437 12 H 2.155243 1.092373 2.143673 2.862396 2.144171 13 H 2.618158 2.195609 1.087285 2.510457 3.048449 14 H 3.444556 2.186220 1.086285 2.476205 2.571853 6 7 8 9 10 6 H 0.000000 7 H 1.765293 0.000000 8 H 1.766264 1.769336 0.000000 9 H 2.557098 3.760519 3.049454 0.000000 10 H 3.193054 3.802448 2.596982 1.763504 0.000000 11 H 3.775166 4.337409 3.782493 1.766739 1.769478 12 H 2.487239 2.528341 3.067627 2.506215 3.065566 13 H 3.683945 2.766473 2.507001 3.985901 2.931452 14 H 4.305036 3.823656 3.642208 3.633930 2.761064 11 12 13 14 11 H 0.000000 12 H 2.475401 0.000000 13 H 3.502043 3.026657 0.000000 14 H 2.428162 2.676640 1.775590 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1236829 1.3312922 1.2001567 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 323.6207658522 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.42D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.004572 -0.003135 0.005079 Rot= 0.999997 -0.000105 0.001446 -0.001927 Ang= -0.28 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04782782 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000965973 0.003205928 -0.000928955 2 6 -0.000762257 -0.004978266 -0.000268731 3 6 -0.000875511 0.002503084 0.003534401 4 35 0.000735735 -0.000815441 -0.002486691 5 6 -0.000280763 0.000041150 -0.000116991 6 1 -0.000061867 0.000027752 0.000039099 7 1 -0.000077009 0.000001842 0.000049807 8 1 -0.000026372 0.000052584 0.000061554 9 1 0.000112293 0.000017132 0.000024024 10 1 0.000066071 0.000003390 0.000069961 11 1 0.000084408 -0.000039121 0.000075238 12 1 0.000115920 0.000008598 -0.000073902 13 1 0.000062008 0.000100717 -0.000026146 14 1 -0.000058629 -0.000129348 0.000047332 ------------------------------------------------------------------- Cartesian Forces: Max 0.004978266 RMS 0.001240520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003452090 RMS 0.000711539 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 26 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.25D-04 DEPred=-2.21D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 1.0163D+00 4.4591D-01 Trust test= 1.02D+00 RLast= 1.49D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00320 0.01512 0.04099 0.04251 Eigenvalues --- 0.04842 0.04944 0.05271 0.05467 0.05493 Eigenvalues --- 0.05596 0.11563 0.12159 0.12666 0.13134 Eigenvalues --- 0.14210 0.14737 0.15503 0.16143 0.17465 Eigenvalues --- 0.17792 0.19016 0.20824 0.27611 0.28725 Eigenvalues --- 0.30400 0.33908 0.34207 0.34332 0.34531 Eigenvalues --- 0.34638 0.34897 0.34967 0.35292 0.35542 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.92229071D-06 EMin= 2.46978954D-03 Quartic linear search produced a step of 0.04298. Iteration 1 RMS(Cart)= 0.00152458 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89462 0.00001 0.00002 -0.00001 0.00001 2.89463 R2 2.06379 0.00005 -0.00001 0.00015 0.00014 2.06393 R3 2.06477 -0.00008 0.00002 -0.00026 -0.00023 2.06454 R4 2.06760 -0.00007 0.00001 -0.00017 -0.00017 2.06743 R5 2.89187 -0.00005 0.00015 -0.00018 -0.00004 2.89183 R6 2.90576 0.00003 -0.00002 -0.00004 -0.00006 2.90570 R7 2.06429 -0.00003 -0.00002 0.00002 -0.00000 2.06428 R8 3.76438 -0.00004 0.00001 -0.00026 -0.00025 3.76412 R9 2.05467 -0.00003 -0.00001 -0.00008 -0.00009 2.05458 R10 2.05278 0.00007 -0.00002 0.00015 0.00013 2.05292 R11 2.06481 -0.00011 0.00002 -0.00036 -0.00034 2.06446 R12 2.06793 0.00001 -0.00000 0.00001 0.00001 2.06794 R13 2.06441 0.00007 -0.00001 0.00017 0.00016 2.06457 A1 1.93831 -0.00009 0.00006 -0.00091 -0.00085 1.93746 A2 1.94417 0.00001 -0.00001 -0.00010 -0.00011 1.94406 A3 1.93102 -0.00005 0.00001 0.00002 0.00003 1.93105 A4 1.88154 0.00003 -0.00002 0.00011 0.00009 1.88163 A5 1.88116 0.00005 -0.00001 0.00023 0.00022 1.88138 A6 1.88529 0.00005 -0.00004 0.00071 0.00067 1.88595 A7 1.94267 -0.00023 -0.00043 0.00136 0.00092 1.94359 A8 1.92887 0.00139 0.00105 -0.00018 0.00087 1.92974 A9 1.90746 -0.00109 -0.00078 -0.00047 -0.00124 1.90621 A10 1.90466 -0.00013 0.00008 -0.00003 0.00005 1.90471 A11 1.89348 -0.00003 0.00012 -0.00120 -0.00108 1.89239 A12 1.88548 0.00006 -0.00004 0.00047 0.00043 1.88591 A13 1.97092 0.00001 0.00001 -0.00000 -0.00001 1.97092 A14 1.97105 -0.00063 -0.00049 0.00037 -0.00013 1.97092 A15 1.95874 0.00063 0.00057 -0.00058 -0.00001 1.95873 A16 1.83999 -0.00132 -0.00091 -0.00066 -0.00158 1.83841 A17 1.80003 0.00137 0.00090 0.00080 0.00169 1.80172 A18 1.91203 0.00001 -0.00001 0.00011 0.00010 1.91213 A19 1.92883 -0.00001 0.00001 0.00037 0.00038 1.92920 A20 1.94123 -0.00001 0.00001 -0.00034 -0.00033 1.94090 A21 1.94631 -0.00003 -0.00000 -0.00056 -0.00057 1.94574 A22 1.87599 0.00005 -0.00003 0.00077 0.00074 1.87673 A23 1.88335 0.00005 -0.00003 0.00061 0.00058 1.88393 A24 1.88553 -0.00004 0.00004 -0.00079 -0.00075 1.88478 D1 -3.09041 0.00050 0.00053 -0.00170 -0.00117 -3.09158 D2 1.07337 -0.00014 -0.00001 -0.00245 -0.00246 1.07091 D3 -0.99933 -0.00038 -0.00012 -0.00264 -0.00275 -1.00209 D4 -0.99288 0.00048 0.00054 -0.00224 -0.00170 -0.99459 D5 -3.11229 -0.00016 0.00000 -0.00299 -0.00299 -3.11529 D6 1.09819 -0.00040 -0.00011 -0.00318 -0.00328 1.09491 D7 1.10447 0.00052 0.00049 -0.00140 -0.00092 1.10355 D8 -1.01494 -0.00012 -0.00005 -0.00216 -0.00221 -1.01714 D9 -3.08764 -0.00036 -0.00016 -0.00234 -0.00249 -3.09014 D10 1.57079 -0.00345 0.00000 0.00000 0.00000 1.57079 D11 -0.51494 -0.00128 0.00156 0.00060 0.00216 -0.51278 D12 -2.68671 -0.00129 0.00151 0.00063 0.00214 -2.68457 D13 -2.57893 -0.00193 0.00109 0.00064 0.00174 -2.57719 D14 1.61852 0.00024 0.00266 0.00125 0.00390 1.62242 D15 -0.55324 0.00023 0.00260 0.00127 0.00388 -0.54936 D16 -0.52855 -0.00195 0.00116 0.00052 0.00168 -0.52687 D17 -2.61429 0.00022 0.00272 0.00112 0.00384 -2.61045 D18 1.49714 0.00022 0.00267 0.00114 0.00381 1.50095 D19 -0.97672 0.00033 0.00023 -0.00101 -0.00078 -0.97750 D20 1.10557 0.00037 0.00020 -0.00002 0.00017 1.10574 D21 -3.07157 0.00029 0.00026 -0.00165 -0.00140 -3.07297 D22 -3.11847 -0.00021 0.00004 -0.00257 -0.00254 -3.12101 D23 -1.03618 -0.00017 0.00000 -0.00158 -0.00158 -1.03776 D24 1.06986 -0.00025 0.00007 -0.00321 -0.00315 1.06671 D25 1.10930 -0.00014 -0.00013 -0.00139 -0.00152 1.10778 D26 -3.09160 -0.00009 -0.00016 -0.00040 -0.00056 -3.09216 D27 -0.98555 -0.00017 -0.00010 -0.00203 -0.00213 -0.98769 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.004362 0.001800 NO RMS Displacement 0.001525 0.001200 NO Predicted change in Energy=-1.328414D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043636 -0.271903 -0.093481 2 6 0 0.079104 0.045741 1.399959 3 6 0 1.500299 -0.206206 1.908406 4 35 0 2.672807 1.397250 1.760843 5 6 0 -0.906646 -0.806474 2.216250 6 1 0 -1.046005 -0.042398 -0.461517 7 1 0 0.669920 0.307516 -0.683973 8 1 0 0.145698 -1.333372 -0.278833 9 1 0 -1.928140 -0.659703 1.857788 10 1 0 -0.676110 -1.872516 2.127290 11 1 0 -0.880818 -0.542970 3.276206 12 1 0 -0.165316 1.097525 1.565137 13 1 0 2.014438 -0.989998 1.357573 14 1 0 1.522512 -0.433588 2.970467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531772 0.000000 3 C 2.528953 1.530291 0.000000 4 Br 3.688313 2.946881 1.991889 0.000000 5 C 2.522976 1.537630 2.499695 4.228035 0.000000 6 H 1.092185 2.176863 3.482389 4.565199 2.788129 7 H 1.092506 2.181825 2.770175 3.343083 3.483938 8 H 1.094038 2.173644 2.808819 4.242977 2.758712 9 H 2.740291 2.176301 3.458672 5.040751 1.092468 10 H 2.809592 2.186108 2.749773 4.694773 1.094307 11 H 3.482692 2.188226 2.766587 4.323081 1.092524 12 H 2.154333 1.092371 2.142854 2.860609 2.144465 13 H 2.618566 2.195465 1.087238 2.508990 3.050203 14 H 3.444813 2.186247 1.086356 2.477566 2.570739 6 7 8 9 10 6 H 0.000000 7 H 1.765312 0.000000 8 H 1.766393 1.769593 0.000000 9 H 2.557029 3.761113 3.052832 0.000000 10 H 3.191876 3.803621 2.599129 1.763838 0.000000 11 H 3.774709 4.337180 3.783751 1.767037 1.769069 12 H 2.486436 2.525911 3.066955 2.506201 3.065627 13 H 3.684202 2.767523 2.507573 3.987885 2.934340 14 H 4.304512 3.825059 3.641865 3.632655 2.759601 11 12 13 14 11 H 0.000000 12 H 2.476070 0.000000 13 H 3.501927 3.025254 0.000000 14 H 2.425167 2.677316 1.775672 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1194334 1.3314931 1.2002301 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 323.6251526839 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.44D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000531 -0.000106 0.000244 Rot= 1.000000 -0.000047 0.000213 -0.000106 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04782928 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000841721 0.003146653 -0.000764860 2 6 -0.000761202 -0.004699462 -0.000218412 3 6 -0.000808075 0.002339560 0.003316533 4 35 0.000726190 -0.000766590 -0.002383922 5 6 -0.000052896 0.000024801 -0.000037883 6 1 -0.000009218 0.000000174 0.000006223 7 1 -0.000014736 -0.000003684 0.000003810 8 1 -0.000009172 0.000011378 0.000007183 9 1 0.000025348 0.000003522 0.000001120 10 1 0.000007025 -0.000013942 0.000022073 11 1 0.000008023 -0.000014639 0.000019070 12 1 0.000008358 0.000000224 0.000003299 13 1 0.000029458 -0.000003292 0.000014172 14 1 0.000009177 -0.000024704 0.000011595 ------------------------------------------------------------------- Cartesian Forces: Max 0.004699462 RMS 0.001173523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003329775 RMS 0.000684623 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 26 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.46D-06 DEPred=-1.33D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-02 DXNew= 1.0163D+00 3.8685D-02 Trust test= 1.10D+00 RLast= 1.29D-02 DXMaxT set to 6.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00248 0.00319 0.01491 0.04101 0.04233 Eigenvalues --- 0.04814 0.04952 0.05116 0.05471 0.05481 Eigenvalues --- 0.05592 0.11642 0.12146 0.12616 0.12877 Eigenvalues --- 0.14218 0.14719 0.15527 0.16083 0.17571 Eigenvalues --- 0.17758 0.18669 0.20828 0.27620 0.28791 Eigenvalues --- 0.30512 0.33895 0.34104 0.34248 0.34433 Eigenvalues --- 0.34620 0.34873 0.34942 0.35284 0.35569 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.12230030D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08217 -0.08217 Iteration 1 RMS(Cart)= 0.00023755 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89463 0.00001 0.00000 0.00002 0.00002 2.89465 R2 2.06393 0.00001 0.00001 0.00001 0.00002 2.06395 R3 2.06454 -0.00001 -0.00002 -0.00002 -0.00004 2.06449 R4 2.06743 -0.00001 -0.00001 -0.00003 -0.00005 2.06739 R5 2.89183 0.00002 -0.00000 0.00006 0.00006 2.89189 R6 2.90570 0.00001 -0.00000 0.00003 0.00003 2.90573 R7 2.06428 -0.00000 -0.00000 0.00000 0.00000 2.06428 R8 3.76412 -0.00001 -0.00002 -0.00009 -0.00011 3.76401 R9 2.05458 0.00001 -0.00001 0.00004 0.00003 2.05461 R10 2.05292 0.00002 0.00001 0.00004 0.00005 2.05297 R11 2.06446 -0.00002 -0.00003 -0.00006 -0.00009 2.06438 R12 2.06794 0.00001 0.00000 0.00004 0.00004 2.06798 R13 2.06457 0.00001 0.00001 0.00003 0.00005 2.06462 A1 1.93746 -0.00001 -0.00007 -0.00010 -0.00017 1.93729 A2 1.94406 0.00001 -0.00001 0.00010 0.00009 1.94414 A3 1.93105 -0.00000 0.00000 -0.00000 -0.00000 1.93105 A4 1.88163 0.00000 0.00001 -0.00000 0.00000 1.88163 A5 1.88138 0.00000 0.00002 -0.00004 -0.00002 1.88136 A6 1.88595 0.00000 0.00005 0.00006 0.00011 1.88607 A7 1.94359 -0.00034 0.00008 0.00014 0.00022 1.94380 A8 1.92974 0.00134 0.00007 -0.00009 -0.00002 1.92973 A9 1.90621 -0.00100 -0.00010 0.00004 -0.00006 1.90615 A10 1.90471 -0.00004 0.00000 0.00005 0.00005 1.90476 A11 1.89239 0.00001 -0.00009 -0.00009 -0.00018 1.89222 A12 1.88591 0.00001 0.00004 -0.00006 -0.00002 1.88589 A13 1.97092 0.00002 -0.00000 0.00015 0.00015 1.97107 A14 1.97092 -0.00063 -0.00001 0.00018 0.00017 1.97109 A15 1.95873 0.00067 -0.00000 0.00002 0.00002 1.95874 A16 1.83841 -0.00124 -0.00013 -0.00011 -0.00024 1.83817 A17 1.80172 0.00125 0.00014 -0.00001 0.00013 1.80185 A18 1.91213 -0.00002 0.00001 -0.00027 -0.00026 1.91187 A19 1.92920 -0.00001 0.00003 -0.00006 -0.00003 1.92917 A20 1.94090 0.00001 -0.00003 0.00007 0.00004 1.94094 A21 1.94574 0.00001 -0.00005 0.00006 0.00001 1.94575 A22 1.87673 0.00001 0.00006 0.00006 0.00012 1.87685 A23 1.88393 0.00001 0.00005 0.00006 0.00011 1.88404 A24 1.88478 -0.00002 -0.00006 -0.00019 -0.00025 1.88452 D1 -3.09158 0.00049 -0.00010 -0.00014 -0.00024 -3.09182 D2 1.07091 -0.00015 -0.00020 -0.00024 -0.00044 1.07046 D3 -1.00209 -0.00035 -0.00023 -0.00014 -0.00037 -1.00245 D4 -0.99459 0.00049 -0.00014 -0.00015 -0.00030 -0.99488 D5 -3.11529 -0.00015 -0.00025 -0.00025 -0.00050 -3.11578 D6 1.09491 -0.00035 -0.00027 -0.00015 -0.00042 1.09449 D7 1.10355 0.00050 -0.00008 -0.00002 -0.00010 1.10346 D8 -1.01714 -0.00014 -0.00018 -0.00012 -0.00030 -1.01744 D9 -3.09014 -0.00034 -0.00020 -0.00002 -0.00022 -3.09036 D10 1.57079 -0.00333 0.00000 0.00000 -0.00000 1.57079 D11 -0.51278 -0.00127 0.00018 -0.00011 0.00007 -0.51271 D12 -2.68457 -0.00128 0.00018 0.00010 0.00028 -2.68429 D13 -2.57719 -0.00189 0.00014 0.00001 0.00016 -2.57703 D14 1.62242 0.00017 0.00032 -0.00009 0.00023 1.62265 D15 -0.54936 0.00016 0.00032 0.00011 0.00043 -0.54893 D16 -0.52687 -0.00189 0.00014 -0.00008 0.00005 -0.52682 D17 -2.61045 0.00017 0.00032 -0.00019 0.00013 -2.61032 D18 1.50095 0.00016 0.00031 0.00002 0.00033 1.50128 D19 -0.97750 0.00029 -0.00006 0.00032 0.00026 -0.97724 D20 1.10574 0.00029 0.00001 0.00040 0.00041 1.10616 D21 -3.07297 0.00028 -0.00011 0.00025 0.00013 -3.07283 D22 -3.12101 -0.00015 -0.00021 0.00017 -0.00004 -3.12104 D23 -1.03776 -0.00014 -0.00013 0.00025 0.00012 -1.03764 D24 1.06671 -0.00015 -0.00026 0.00009 -0.00016 1.06655 D25 1.10778 -0.00014 -0.00012 0.00029 0.00016 1.10794 D26 -3.09216 -0.00014 -0.00005 0.00036 0.00032 -3.09184 D27 -0.98769 -0.00015 -0.00018 0.00021 0.00003 -0.98765 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000754 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-4.668383D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5318 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0922 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0925 -DE/DX = 0.0 ! ! R4 R(1,8) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5303 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5376 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0924 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9919 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0872 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0864 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0925 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0943 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0925 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.0084 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.3862 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.6409 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.8093 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.7952 -DE/DX = 0.0 ! ! A6 A(7,1,8) 108.0572 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3594 -DE/DX = -0.0003 ! ! A8 A(1,2,5) 110.5662 -DE/DX = 0.0013 ! ! A9 A(1,2,12) 109.2179 -DE/DX = -0.001 ! ! A10 A(3,2,5) 109.1319 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.4262 -DE/DX = 0.0 ! ! A12 A(5,2,12) 108.0549 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.9252 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.9253 -DE/DX = -0.0006 ! ! A15 A(2,3,14) 112.2269 -DE/DX = 0.0007 ! ! A16 A(4,3,13) 105.333 -DE/DX = -0.0012 ! ! A17 A(4,3,14) 103.2311 -DE/DX = 0.0012 ! ! A18 A(13,3,14) 109.5571 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.5352 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.2053 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.4826 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.5289 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.9413 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9898 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -177.1345 -DE/DX = 0.0005 ! ! D2 D(6,1,2,5) 61.3584 -DE/DX = -0.0002 ! ! D3 D(6,1,2,12) -57.4153 -DE/DX = -0.0004 ! ! D4 D(7,1,2,3) -56.9857 -DE/DX = 0.0005 ! ! D5 D(7,1,2,5) -178.4928 -DE/DX = -0.0002 ! ! D6 D(7,1,2,12) 62.7335 -DE/DX = -0.0004 ! ! D7 D(8,1,2,3) 63.229 -DE/DX = 0.0005 ! ! D8 D(8,1,2,5) -58.2781 -DE/DX = -0.0001 ! ! D9 D(8,1,2,12) -177.0518 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) 89.9999 -DE/DX = -0.0033 ! ! D11 D(1,2,3,13) -29.3802 -DE/DX = -0.0013 ! ! D12 D(1,2,3,14) -153.8143 -DE/DX = -0.0013 ! ! D13 D(5,2,3,4) -147.6619 -DE/DX = -0.0019 ! ! D14 D(5,2,3,13) 92.9579 -DE/DX = 0.0002 ! ! D15 D(5,2,3,14) -31.4761 -DE/DX = 0.0002 ! ! D16 D(12,2,3,4) -30.1876 -DE/DX = -0.0019 ! ! D17 D(12,2,3,13) -149.5677 -DE/DX = 0.0002 ! ! D18 D(12,2,3,14) 85.9982 -DE/DX = 0.0002 ! ! D19 D(1,2,5,9) -56.0067 -DE/DX = 0.0003 ! ! D20 D(1,2,5,10) 63.3544 -DE/DX = 0.0003 ! ! D21 D(1,2,5,11) -176.0679 -DE/DX = 0.0003 ! ! D22 D(3,2,5,9) -178.8206 -DE/DX = -0.0001 ! ! D23 D(3,2,5,10) -59.4594 -DE/DX = -0.0001 ! ! D24 D(3,2,5,11) 61.1183 -DE/DX = -0.0002 ! ! D25 D(12,2,5,9) 63.4709 -DE/DX = -0.0001 ! ! D26 D(12,2,5,10) -177.1679 -DE/DX = -0.0001 ! ! D27 D(12,2,5,11) -56.5902 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00844957 RMS(Int)= 0.00623532 Iteration 2 RMS(Cart)= 0.00007056 RMS(Int)= 0.00623510 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00623510 Iteration 1 RMS(Cart)= 0.00532207 RMS(Int)= 0.00392920 Iteration 2 RMS(Cart)= 0.00335276 RMS(Int)= 0.00436303 Iteration 3 RMS(Cart)= 0.00211220 RMS(Int)= 0.00499990 Iteration 4 RMS(Cart)= 0.00133068 RMS(Int)= 0.00549763 Iteration 5 RMS(Cart)= 0.00083834 RMS(Int)= 0.00583941 Iteration 6 RMS(Cart)= 0.00052817 RMS(Int)= 0.00606393 Iteration 7 RMS(Cart)= 0.00033276 RMS(Int)= 0.00620862 Iteration 8 RMS(Cart)= 0.00020965 RMS(Int)= 0.00630097 Iteration 9 RMS(Cart)= 0.00013208 RMS(Int)= 0.00635960 Iteration 10 RMS(Cart)= 0.00008322 RMS(Int)= 0.00639671 Iteration 11 RMS(Cart)= 0.00005243 RMS(Int)= 0.00642016 Iteration 12 RMS(Cart)= 0.00003303 RMS(Int)= 0.00643496 Iteration 13 RMS(Cart)= 0.00002081 RMS(Int)= 0.00644429 Iteration 14 RMS(Cart)= 0.00001311 RMS(Int)= 0.00645018 Iteration 15 RMS(Cart)= 0.00000826 RMS(Int)= 0.00645389 Iteration 16 RMS(Cart)= 0.00000520 RMS(Int)= 0.00645623 Iteration 17 RMS(Cart)= 0.00000328 RMS(Int)= 0.00645770 Iteration 18 RMS(Cart)= 0.00000207 RMS(Int)= 0.00645863 Iteration 19 RMS(Cart)= 0.00000130 RMS(Int)= 0.00645921 Iteration 20 RMS(Cart)= 0.00000082 RMS(Int)= 0.00645958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056894 -0.283293 -0.091826 2 6 0 0.088929 0.055706 1.394871 3 6 0 1.509937 -0.205218 1.899400 4 35 0 2.670479 1.411971 1.823730 5 6 0 -0.899556 -0.799143 2.205110 6 1 0 -1.063503 -0.054392 -0.448547 7 1 0 0.650591 0.283962 -0.701130 8 1 0 0.124738 -1.348280 -0.264167 9 1 0 -1.920394 -0.647350 1.847014 10 1 0 -0.671723 -1.865223 2.109571 11 1 0 -0.873563 -0.542630 3.266804 12 1 0 -0.150877 1.107120 1.568959 13 1 0 2.030548 -0.986935 1.351673 14 1 0 1.519398 -0.437389 2.960650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531814 0.000000 3 C 2.534962 1.530325 0.000000 4 Br 3.739229 2.947503 1.991955 0.000000 5 C 2.500419 1.537646 2.500372 4.216589 0.000000 6 H 1.092203 2.176790 3.486860 4.610432 2.761056 7 H 1.092504 2.181923 2.782181 3.424510 3.467320 8 H 1.094024 2.173676 2.811830 4.296405 2.729113 9 H 2.713719 2.176259 3.459104 5.031646 1.092422 10 H 2.779688 2.186174 2.749442 4.689565 1.094332 11 H 3.466208 2.188271 2.768522 4.296878 1.092552 12 H 2.168015 1.092376 2.142364 2.849191 2.144539 13 H 2.633669 2.204280 1.087254 2.527271 3.057635 14 H 3.438903 2.177395 1.086391 2.457174 2.559892 6 7 8 9 10 6 H 0.000000 7 H 1.765333 0.000000 8 H 1.766369 1.769654 0.000000 9 H 2.521005 3.737693 3.021747 0.000000 10 H 3.158571 3.777242 2.556602 1.763897 0.000000 11 H 3.752105 4.330220 3.756785 1.767095 1.768949 12 H 2.500466 2.544257 3.076574 2.507324 3.065676 13 H 3.699133 2.780911 2.524604 3.996327 2.940760 14 H 4.294263 3.831946 3.629635 3.621663 2.750284 11 12 13 14 11 H 0.000000 12 H 2.475203 0.000000 13 H 3.506993 3.031649 0.000000 14 H 2.414761 2.666858 1.775410 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1623474 1.3205057 1.1943007 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 323.2154411137 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.33D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.033990 0.033085 0.018838 Rot= 0.999974 -0.004781 0.005146 -0.001888 Ang= -0.83 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) = -2732.04702719 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002547311 0.005687088 -0.001796630 2 6 -0.002403659 -0.008164168 -0.000930797 3 6 -0.001907750 0.003408444 0.007000351 4 35 0.001368744 -0.000967865 -0.004036531 5 6 0.000065566 0.000567136 0.002323749 6 1 0.000094825 0.000039188 0.000034188 7 1 0.000002442 -0.000072134 -0.000507289 8 1 0.000065968 0.000177465 0.000277561 9 1 0.000075897 0.000064978 0.000011349 10 1 0.000079837 0.000105111 -0.000006439 11 1 -0.000219938 -0.000191026 0.000243479 12 1 -0.000067568 -0.000195026 -0.001442297 13 1 0.000378599 0.001149384 -0.000909612 14 1 -0.000080273 -0.001608577 -0.000261082 ------------------------------------------------------------------- Cartesian Forces: Max 0.008164168 RMS 0.002247138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006116877 RMS 0.001374926 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 27 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00248 0.00319 0.01491 0.04112 0.04237 Eigenvalues --- 0.04815 0.04959 0.05117 0.05480 0.05483 Eigenvalues --- 0.05593 0.11653 0.12148 0.12615 0.12881 Eigenvalues --- 0.14216 0.14726 0.15527 0.16085 0.17572 Eigenvalues --- 0.17731 0.18650 0.20870 0.27602 0.28786 Eigenvalues --- 0.30493 0.33894 0.34104 0.34247 0.34433 Eigenvalues --- 0.34619 0.34875 0.34941 0.35283 0.35570 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.47444585D-04 EMin= 2.47548246D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02266728 RMS(Int)= 0.00041090 Iteration 2 RMS(Cart)= 0.00041893 RMS(Int)= 0.00006710 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00006710 Iteration 1 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000248 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89471 0.00038 0.00000 0.00062 0.00062 2.89533 R2 2.06397 -0.00009 0.00000 0.00010 0.00010 2.06407 R3 2.06453 0.00025 0.00000 0.00008 0.00008 2.06461 R4 2.06741 -0.00021 0.00000 -0.00031 -0.00031 2.06710 R5 2.89189 0.00003 0.00000 0.00394 0.00394 2.89583 R6 2.90573 0.00105 0.00000 -0.00013 -0.00013 2.90560 R7 2.06429 -0.00040 0.00000 -0.00053 -0.00053 2.06376 R8 3.76425 0.00017 0.00000 -0.00088 -0.00088 3.76336 R9 2.05461 -0.00019 0.00000 -0.00003 -0.00003 2.05458 R10 2.05298 0.00009 0.00000 0.00013 0.00013 2.05311 R11 2.06438 -0.00007 0.00000 -0.00039 -0.00039 2.06399 R12 2.06799 -0.00008 0.00000 0.00032 0.00032 2.06830 R13 2.06462 0.00019 0.00000 0.00026 0.00026 2.06488 A1 1.93729 -0.00007 0.00000 -0.00043 -0.00043 1.93686 A2 1.94414 0.00073 0.00000 0.00072 0.00072 1.94486 A3 1.93106 -0.00049 0.00000 0.00021 0.00021 1.93126 A4 1.88164 -0.00025 0.00000 -0.00042 -0.00042 1.88122 A5 1.88134 0.00020 0.00000 -0.00029 -0.00029 1.88105 A6 1.88607 -0.00012 0.00000 0.00019 0.00019 1.88626 A7 1.95049 -0.00159 0.00000 -0.00751 -0.00769 1.94280 A8 1.90412 0.00445 0.00000 0.02422 0.02427 1.92838 A9 1.92493 -0.00228 0.00000 -0.01883 -0.01887 1.90607 A10 1.90543 -0.00113 0.00000 0.00215 0.00214 1.90756 A11 1.89169 0.00103 0.00000 0.00126 0.00112 1.89281 A12 1.88599 -0.00048 0.00000 -0.00116 -0.00104 1.88495 A13 1.97148 0.00008 0.00000 0.00229 0.00209 1.97357 A14 1.98354 -0.00149 0.00000 -0.01006 -0.01011 1.97343 A15 1.94613 0.00147 0.00000 0.01331 0.01323 1.95935 A16 1.86043 -0.00231 0.00000 -0.02316 -0.02330 1.83713 A17 1.77781 0.00253 0.00000 0.02218 0.02196 1.79976 A18 1.91165 -0.00001 0.00000 -0.00274 -0.00269 1.90896 A19 1.92917 -0.00014 0.00000 0.00012 0.00012 1.92929 A20 1.94094 -0.00020 0.00000 0.00037 0.00037 1.94132 A21 1.94575 0.00052 0.00000 -0.00009 -0.00009 1.94566 A22 1.87685 0.00012 0.00000 0.00049 0.00049 1.87734 A23 1.88404 -0.00016 0.00000 0.00048 0.00048 1.88452 A24 1.88452 -0.00015 0.00000 -0.00138 -0.00138 1.88315 D1 -3.10126 0.00054 0.00000 0.00878 0.00871 -3.09255 D2 1.07318 -0.00001 0.00000 -0.00536 -0.00540 1.06778 D3 -0.99573 -0.00077 0.00000 -0.00749 -0.00739 -1.00312 D4 -1.00432 0.00066 0.00000 0.00843 0.00837 -0.99595 D5 -3.11306 0.00011 0.00000 -0.00570 -0.00574 -3.11880 D6 1.10121 -0.00065 0.00000 -0.00784 -0.00773 1.09348 D7 1.09403 0.00066 0.00000 0.00929 0.00923 1.10326 D8 -1.01471 0.00012 0.00000 -0.00484 -0.00488 -1.01959 D9 -3.08362 -0.00065 0.00000 -0.00698 -0.00687 -3.09049 D10 1.63362 -0.00612 0.00000 0.00000 0.00000 1.63363 D11 -0.48883 -0.00196 0.00000 0.03684 0.03679 -0.45204 D12 -2.65979 -0.00196 0.00000 0.03767 0.03775 -2.62204 D13 -2.54158 -0.00232 0.00000 0.02699 0.02694 -2.51464 D14 1.61915 0.00184 0.00000 0.06382 0.06374 1.68289 D15 -0.55181 0.00183 0.00000 0.06466 0.06470 -0.48712 D16 -0.49118 -0.00294 0.00000 0.02751 0.02753 -0.46365 D17 -2.61363 0.00122 0.00000 0.06434 0.06432 -2.54931 D18 1.49859 0.00121 0.00000 0.06518 0.06528 1.56387 D19 -0.98246 0.00024 0.00000 0.00657 0.00659 -0.97587 D20 1.10094 0.00016 0.00000 0.00751 0.00753 1.10847 D21 -3.07805 0.00019 0.00000 0.00595 0.00597 -3.07209 D22 -3.11854 0.00011 0.00000 -0.00082 -0.00088 -3.11941 D23 -1.03514 0.00003 0.00000 0.00012 0.00006 -1.03508 D24 1.06906 0.00006 0.00000 -0.00144 -0.00150 1.06756 D25 1.11065 -0.00023 0.00000 -0.00285 -0.00281 1.10784 D26 -3.08913 -0.00031 0.00000 -0.00191 -0.00187 -3.09101 D27 -0.98494 -0.00028 0.00000 -0.00347 -0.00343 -0.98837 Item Value Threshold Converged? Maximum Force 0.001963 0.000450 NO RMS Force 0.000561 0.000300 NO Maximum Displacement 0.092608 0.001800 NO RMS Displacement 0.022684 0.001200 NO Predicted change in Energy=-2.288392D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048229 -0.285092 -0.096268 2 6 0 0.081636 0.045852 1.394056 3 6 0 1.506189 -0.207426 1.898804 4 35 0 2.655796 1.417666 1.839632 5 6 0 -0.906815 -0.793820 2.219925 6 1 0 -1.051730 -0.055929 -0.461644 7 1 0 0.663903 0.286870 -0.695751 8 1 0 0.136672 -1.348653 -0.272844 9 1 0 -1.927980 -0.645622 1.861874 10 1 0 -0.681186 -1.861960 2.141835 11 1 0 -0.877368 -0.520856 3.277559 12 1 0 -0.158143 1.099776 1.550322 13 1 0 2.037972 -0.955506 1.315991 14 1 0 1.527392 -0.486395 2.948624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532140 0.000000 3 C 2.530328 1.532407 0.000000 4 Br 3.736154 2.950714 1.991487 0.000000 5 C 2.522048 1.537577 2.503911 4.210403 0.000000 6 H 1.092259 2.176809 3.483908 4.605768 2.785012 7 H 1.092544 2.182755 2.772271 3.416797 3.483707 8 H 1.093860 2.173989 2.809632 4.296634 2.758733 9 H 2.738204 2.176131 3.462210 5.026793 1.092218 10 H 2.810027 2.186508 2.753391 4.688574 1.094500 11 H 3.482206 2.188248 2.771381 4.278873 1.092687 12 H 2.154344 1.092094 2.144812 2.846578 2.143498 13 H 2.606945 2.199105 1.087238 2.507559 3.084642 14 H 3.434308 2.188648 1.086461 2.475603 2.559468 6 7 8 9 10 6 H 0.000000 7 H 1.765138 0.000000 8 H 1.766092 1.769678 0.000000 9 H 2.552310 3.758835 3.051895 0.000000 10 H 3.190165 3.805080 2.600587 1.764185 0.000000 11 H 3.772027 4.337641 3.784030 1.767347 1.768308 12 H 2.486394 2.526147 3.066864 2.505155 3.065183 13 H 3.676341 2.734716 2.508765 4.015320 2.982868 14 H 4.297336 3.824268 3.613233 3.625737 2.724134 11 12 13 14 11 H 0.000000 12 H 2.475294 0.000000 13 H 3.540605 3.016955 0.000000 14 H 2.427397 2.704111 1.773767 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0773358 1.3242314 1.1959266 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 323.1631990282 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.53D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.001256 -0.001622 0.005815 Rot= 0.999997 -0.000386 0.001795 -0.001514 Ang= -0.27 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04726038 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000789570 0.003297316 -0.000727296 2 6 -0.000643048 -0.004840695 -0.000116968 3 6 -0.000795788 0.001833105 0.003636679 4 35 0.000723567 -0.000516967 -0.002515518 5 6 0.000227913 -0.000077071 0.000231152 6 1 0.000023596 0.000000842 -0.000007544 7 1 0.000056416 0.000011857 0.000015614 8 1 0.000047129 -0.000060931 -0.000018455 9 1 -0.000132595 0.000001193 0.000006405 10 1 -0.000027634 0.000099052 -0.000111667 11 1 -0.000015860 0.000073649 -0.000085978 12 1 0.000016889 0.000025351 -0.000101341 13 1 -0.000141501 0.000126835 -0.000148701 14 1 -0.000128654 0.000026464 -0.000056383 ------------------------------------------------------------------- Cartesian Forces: Max 0.004840695 RMS 0.001200071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003467964 RMS 0.000717030 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 27 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.33D-04 DEPred=-2.29D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 1.0163D+00 4.6375D-01 Trust test= 1.02D+00 RLast= 1.55D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.00319 0.01463 0.04104 0.04213 Eigenvalues --- 0.04823 0.04961 0.05113 0.05471 0.05482 Eigenvalues --- 0.05588 0.11659 0.12145 0.12615 0.12811 Eigenvalues --- 0.14221 0.14689 0.15488 0.16085 0.17471 Eigenvalues --- 0.17934 0.18657 0.20797 0.27596 0.28730 Eigenvalues --- 0.30616 0.33892 0.34122 0.34250 0.34431 Eigenvalues --- 0.34624 0.34877 0.34936 0.35292 0.35565 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.60627042D-06 EMin= 2.47530756D-03 Quartic linear search produced a step of 0.04854. Iteration 1 RMS(Cart)= 0.00215465 RMS(Int)= 0.00000462 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000363 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000363 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89533 -0.00006 0.00003 -0.00019 -0.00016 2.89516 R2 2.06407 -0.00002 0.00001 -0.00008 -0.00007 2.06400 R3 2.06461 0.00003 0.00000 0.00008 0.00008 2.06469 R4 2.06710 0.00007 -0.00002 0.00023 0.00022 2.06731 R5 2.89583 -0.00026 0.00019 -0.00073 -0.00054 2.89529 R6 2.90560 -0.00006 -0.00001 -0.00035 -0.00036 2.90524 R7 2.06376 0.00001 -0.00003 0.00010 0.00007 2.06383 R8 3.76336 0.00007 -0.00004 0.00061 0.00057 3.76394 R9 2.05458 -0.00008 -0.00000 -0.00021 -0.00021 2.05437 R10 2.05311 -0.00006 0.00001 -0.00027 -0.00026 2.05285 R11 2.06399 0.00012 -0.00002 0.00043 0.00041 2.06440 R12 2.06830 -0.00009 0.00002 -0.00028 -0.00026 2.06804 R13 2.06488 -0.00007 0.00001 -0.00022 -0.00021 2.06467 A1 1.93686 0.00004 -0.00002 0.00047 0.00045 1.93731 A2 1.94486 -0.00007 0.00003 -0.00087 -0.00083 1.94403 A3 1.93126 0.00001 0.00001 0.00020 0.00021 1.93147 A4 1.88122 0.00002 -0.00002 0.00023 0.00021 1.88143 A5 1.88105 0.00000 -0.00001 0.00024 0.00022 1.88127 A6 1.88626 0.00000 0.00001 -0.00026 -0.00025 1.88601 A7 1.94280 -0.00046 -0.00037 -0.00023 -0.00062 1.94219 A8 1.92838 0.00153 0.00118 0.00029 0.00147 1.92985 A9 1.90607 -0.00106 -0.00092 -0.00041 -0.00133 1.90474 A10 1.90756 -0.00009 0.00010 0.00015 0.00025 1.90782 A11 1.89281 0.00007 0.00005 0.00008 0.00012 1.89293 A12 1.88495 -0.00001 -0.00005 0.00014 0.00010 1.88505 A13 1.97357 -0.00024 0.00010 -0.00128 -0.00119 1.97238 A14 1.97343 -0.00086 -0.00049 -0.00098 -0.00147 1.97196 A15 1.95935 0.00062 0.00064 -0.00037 0.00027 1.95962 A16 1.83713 -0.00106 -0.00113 0.00056 -0.00058 1.83655 A17 1.79976 0.00144 0.00107 0.00038 0.00143 1.80120 A18 1.90896 0.00020 -0.00013 0.00194 0.00181 1.91077 A19 1.92929 0.00008 0.00001 0.00037 0.00037 1.92966 A20 1.94132 -0.00008 0.00002 -0.00032 -0.00031 1.94101 A21 1.94566 -0.00007 -0.00000 -0.00041 -0.00042 1.94524 A22 1.87734 -0.00001 0.00002 -0.00035 -0.00033 1.87701 A23 1.88452 -0.00002 0.00002 -0.00045 -0.00043 1.88409 A24 1.88315 0.00011 -0.00007 0.00118 0.00112 1.88427 D1 -3.09255 0.00052 0.00042 0.00007 0.00049 -3.09206 D2 1.06778 -0.00012 -0.00026 -0.00016 -0.00042 1.06736 D3 -1.00312 -0.00037 -0.00036 -0.00025 -0.00060 -1.00373 D4 -0.99595 0.00052 0.00041 0.00010 0.00050 -0.99544 D5 -3.11880 -0.00011 -0.00028 -0.00013 -0.00041 -3.11921 D6 1.09348 -0.00036 -0.00038 -0.00022 -0.00059 1.09289 D7 1.10326 0.00048 0.00045 -0.00067 -0.00023 1.10304 D8 -1.01959 -0.00015 -0.00024 -0.00090 -0.00114 -1.02073 D9 -3.09049 -0.00040 -0.00033 -0.00099 -0.00132 -3.09181 D10 1.63363 -0.00347 0.00000 0.00000 0.00000 1.63363 D11 -0.45204 -0.00128 0.00179 0.00092 0.00270 -0.44934 D12 -2.62204 -0.00137 0.00183 -0.00062 0.00121 -2.62083 D13 -2.51464 -0.00190 0.00131 0.00031 0.00162 -2.51302 D14 1.68289 0.00030 0.00309 0.00123 0.00432 1.68720 D15 -0.48712 0.00020 0.00314 -0.00031 0.00283 -0.48429 D16 -0.46365 -0.00192 0.00134 0.00060 0.00194 -0.46171 D17 -2.54931 0.00027 0.00312 0.00152 0.00464 -2.54467 D18 1.56387 0.00018 0.00317 -0.00002 0.00316 1.56702 D19 -0.97587 0.00025 0.00032 -0.00373 -0.00341 -0.97928 D20 1.10847 0.00023 0.00037 -0.00414 -0.00377 1.10469 D21 -3.07209 0.00027 0.00029 -0.00314 -0.00285 -3.07493 D22 -3.11941 -0.00013 -0.00004 -0.00373 -0.00377 -3.12319 D23 -1.03508 -0.00015 0.00000 -0.00414 -0.00414 -1.03922 D24 1.06756 -0.00010 -0.00007 -0.00313 -0.00321 1.06435 D25 1.10784 -0.00016 -0.00014 -0.00398 -0.00411 1.10373 D26 -3.09101 -0.00018 -0.00009 -0.00439 -0.00448 -3.09548 D27 -0.98837 -0.00014 -0.00017 -0.00338 -0.00355 -0.99192 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.006553 0.001800 NO RMS Displacement 0.002155 0.001200 NO Predicted change in Energy=-1.783255D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047242 -0.285735 -0.096180 2 6 0 0.081423 0.044908 1.394227 3 6 0 1.505772 -0.207903 1.898912 4 35 0 2.653036 1.419208 1.839598 5 6 0 -0.907140 -0.793505 2.220891 6 1 0 -1.050317 -0.056764 -0.462730 7 1 0 0.665650 0.286827 -0.694264 8 1 0 0.138600 -1.349183 -0.273163 9 1 0 -1.929032 -0.642718 1.865342 10 1 0 -0.684114 -1.861873 2.140423 11 1 0 -0.874999 -0.521352 3.278541 12 1 0 -0.158234 1.099119 1.549011 13 1 0 2.037519 -0.953686 1.313339 14 1 0 1.527187 -0.488437 2.948169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532055 0.000000 3 C 2.529487 1.532119 0.000000 4 Br 3.734377 2.949619 1.991789 0.000000 5 C 2.523108 1.537389 2.503746 4.209078 0.000000 6 H 1.092220 2.177030 3.483358 4.603697 2.786594 7 H 1.092587 2.182118 2.770401 3.413568 3.484094 8 H 1.093975 2.174154 2.808841 4.295362 2.760915 9 H 2.741558 2.176398 3.462379 5.024695 1.092436 10 H 2.809308 2.186017 2.754913 4.689623 1.094361 11 H 3.482735 2.187700 2.769422 4.275904 1.092577 12 H 2.153321 1.092133 2.144679 2.844316 2.143434 13 H 2.603677 2.197736 1.087126 2.507276 3.085502 14 H 3.433363 2.188476 1.086323 2.477009 2.558896 6 7 8 9 10 6 H 0.000000 7 H 1.765277 0.000000 8 H 1.766298 1.769643 0.000000 9 H 2.556443 3.761384 3.057352 0.000000 10 H 3.188876 3.804501 2.600982 1.764038 0.000000 11 H 3.774081 4.337041 3.785141 1.767158 1.768826 12 H 2.485755 2.524060 3.066367 2.503955 3.064929 13 H 3.673366 2.729719 2.505853 4.016832 2.985994 14 H 4.296987 3.822381 3.611930 3.625158 2.725552 11 12 13 14 11 H 0.000000 12 H 2.476076 0.000000 13 H 3.540013 3.015108 0.000000 14 H 2.425021 2.705295 1.774701 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0720588 1.3252450 1.1967569 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 323.2123166756 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.54D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.001340 -0.001469 -0.000036 Rot= 1.000000 0.000128 0.000086 -0.000356 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04726225 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000815189 0.003136709 -0.000746286 2 6 -0.000790502 -0.004573049 -0.000159943 3 6 -0.000764372 0.002007775 0.003348010 4 35 0.000737854 -0.000599246 -0.002406120 5 6 0.000008127 -0.000018287 0.000012649 6 1 0.000004553 0.000001023 -0.000005300 7 1 0.000010387 0.000001912 -0.000005273 8 1 0.000005807 -0.000008751 -0.000007628 9 1 -0.000003473 -0.000003354 0.000003864 10 1 -0.000001023 0.000012217 -0.000014146 11 1 -0.000003144 0.000017253 -0.000012789 12 1 0.000010140 -0.000002914 -0.000004024 13 1 -0.000021536 0.000012715 -0.000000703 14 1 -0.000008009 0.000015996 -0.000002312 ------------------------------------------------------------------- Cartesian Forces: Max 0.004573049 RMS 0.001145842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003322715 RMS 0.000682959 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 27 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.87D-06 DEPred=-1.78D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-02 DXNew= 1.0163D+00 4.4615D-02 Trust test= 1.05D+00 RLast= 1.49D-02 DXMaxT set to 6.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00252 0.00321 0.01468 0.04091 0.04213 Eigenvalues --- 0.04809 0.04954 0.05066 0.05464 0.05476 Eigenvalues --- 0.05586 0.11555 0.12149 0.12572 0.12742 Eigenvalues --- 0.14218 0.14621 0.15364 0.16084 0.17420 Eigenvalues --- 0.17773 0.18473 0.20710 0.27645 0.28854 Eigenvalues --- 0.30793 0.33880 0.34077 0.34228 0.34415 Eigenvalues --- 0.34621 0.34815 0.34929 0.35295 0.35535 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.52886739D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95602 0.04398 Iteration 1 RMS(Cart)= 0.00023487 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89516 -0.00000 0.00001 -0.00001 -0.00001 2.89516 R2 2.06400 -0.00000 0.00000 -0.00001 -0.00001 2.06399 R3 2.06469 0.00001 -0.00000 0.00004 0.00003 2.06472 R4 2.06731 0.00001 -0.00001 0.00005 0.00004 2.06735 R5 2.89529 0.00002 0.00002 0.00009 0.00011 2.89540 R6 2.90524 -0.00001 0.00002 -0.00007 -0.00006 2.90519 R7 2.06383 -0.00001 -0.00000 -0.00001 -0.00001 2.06382 R8 3.76394 0.00001 -0.00003 0.00008 0.00006 3.76399 R9 2.05437 -0.00002 0.00001 -0.00007 -0.00006 2.05431 R10 2.05285 -0.00001 0.00001 -0.00004 -0.00002 2.05283 R11 2.06440 0.00000 -0.00002 0.00003 0.00001 2.06442 R12 2.06804 -0.00001 0.00001 -0.00005 -0.00003 2.06801 R13 2.06467 -0.00001 0.00001 -0.00004 -0.00003 2.06464 A1 1.93731 0.00001 -0.00002 0.00011 0.00009 1.93740 A2 1.94403 -0.00000 0.00004 -0.00010 -0.00006 1.94397 A3 1.93147 0.00001 -0.00001 0.00006 0.00005 1.93153 A4 1.88143 -0.00000 -0.00001 -0.00001 -0.00002 1.88141 A5 1.88127 -0.00000 -0.00001 0.00002 0.00001 1.88128 A6 1.88601 -0.00001 0.00001 -0.00009 -0.00008 1.88593 A7 1.94219 -0.00038 0.00003 -0.00017 -0.00014 1.94205 A8 1.92985 0.00136 -0.00006 0.00016 0.00009 1.92995 A9 1.90474 -0.00100 0.00006 -0.00010 -0.00004 1.90470 A10 1.90782 -0.00003 -0.00001 0.00009 0.00008 1.90789 A11 1.89293 0.00002 -0.00001 -0.00006 -0.00006 1.89287 A12 1.88505 0.00000 -0.00000 0.00008 0.00007 1.88512 A13 1.97238 -0.00004 0.00005 -0.00022 -0.00017 1.97221 A14 1.97196 -0.00067 0.00006 -0.00014 -0.00008 1.97189 A15 1.95962 0.00066 -0.00001 -0.00002 -0.00003 1.95959 A16 1.83655 -0.00118 0.00003 0.00009 0.00012 1.83666 A17 1.80120 0.00126 -0.00006 0.00004 -0.00002 1.80117 A18 1.91077 0.00002 -0.00008 0.00028 0.00020 1.91097 A19 1.92966 0.00001 -0.00002 0.00005 0.00004 1.92970 A20 1.94101 -0.00001 0.00001 -0.00006 -0.00004 1.94097 A21 1.94524 -0.00001 0.00002 -0.00011 -0.00009 1.94515 A22 1.87701 -0.00000 0.00001 -0.00006 -0.00005 1.87697 A23 1.88409 -0.00000 0.00002 -0.00008 -0.00006 1.88404 A24 1.88427 0.00002 -0.00005 0.00025 0.00020 1.88447 D1 -3.09206 0.00050 -0.00002 0.00045 0.00043 -3.09163 D2 1.06736 -0.00014 0.00002 0.00035 0.00036 1.06772 D3 -1.00373 -0.00035 0.00003 0.00022 0.00024 -1.00348 D4 -0.99544 0.00050 -0.00002 0.00045 0.00043 -0.99502 D5 -3.11921 -0.00014 0.00002 0.00034 0.00036 -3.11885 D6 1.09289 -0.00035 0.00003 0.00021 0.00024 1.09313 D7 1.10304 0.00049 0.00001 0.00031 0.00032 1.10336 D8 -1.02073 -0.00015 0.00005 0.00021 0.00026 -1.02047 D9 -3.09181 -0.00035 0.00006 0.00008 0.00014 -3.09168 D10 1.63363 -0.00332 -0.00000 0.00000 -0.00000 1.63363 D11 -0.44934 -0.00127 -0.00012 0.00014 0.00002 -0.44931 D12 -2.62083 -0.00130 -0.00005 -0.00011 -0.00016 -2.62099 D13 -2.51302 -0.00187 -0.00007 0.00015 0.00008 -2.51294 D14 1.68720 0.00018 -0.00019 0.00029 0.00010 1.68730 D15 -0.48429 0.00015 -0.00012 0.00004 -0.00008 -0.48437 D16 -0.46171 -0.00188 -0.00009 0.00025 0.00017 -0.46154 D17 -2.54467 0.00018 -0.00020 0.00040 0.00019 -2.54448 D18 1.56702 0.00015 -0.00014 0.00015 0.00001 1.56703 D19 -0.97928 0.00027 0.00015 0.00016 0.00031 -0.97898 D20 1.10469 0.00027 0.00017 0.00008 0.00025 1.10494 D21 -3.07493 0.00028 0.00013 0.00029 0.00041 -3.07452 D22 -3.12319 -0.00013 0.00017 0.00020 0.00037 -3.12282 D23 -1.03922 -0.00013 0.00018 0.00013 0.00031 -1.03891 D24 1.06435 -0.00013 0.00014 0.00033 0.00048 1.06482 D25 1.10373 -0.00014 0.00018 0.00018 0.00036 1.10409 D26 -3.09548 -0.00014 0.00020 0.00010 0.00030 -3.09518 D27 -0.99192 -0.00014 0.00016 0.00031 0.00047 -0.99145 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000708 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-2.902049D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5321 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0922 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0926 -DE/DX = 0.0 ! ! R4 R(1,8) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5321 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5374 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0921 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9918 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0871 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0863 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0924 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0944 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0926 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.9996 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.3846 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.6653 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.7978 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.7888 -DE/DX = 0.0 ! ! A6 A(7,1,8) 108.0604 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.2791 -DE/DX = -0.0004 ! ! A8 A(1,2,5) 110.5725 -DE/DX = 0.0014 ! ! A9 A(1,2,12) 109.1333 -DE/DX = -0.001 ! ! A10 A(3,2,5) 109.3098 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.4572 -DE/DX = 0.0 ! ! A12 A(5,2,12) 108.0052 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.009 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.9851 -DE/DX = -0.0007 ! ! A15 A(2,3,14) 112.2781 -DE/DX = 0.0007 ! ! A16 A(4,3,13) 105.2263 -DE/DX = -0.0012 ! ! A17 A(4,3,14) 103.201 -DE/DX = 0.0013 ! ! A18 A(13,3,14) 109.4791 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.5616 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.2117 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.4543 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.545 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.9506 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9604 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -177.1621 -DE/DX = 0.0005 ! ! D2 D(6,1,2,5) 61.155 -DE/DX = -0.0001 ! ! D3 D(6,1,2,12) -57.5092 -DE/DX = -0.0003 ! ! D4 D(7,1,2,3) -57.0348 -DE/DX = 0.0005 ! ! D5 D(7,1,2,5) -178.7177 -DE/DX = -0.0001 ! ! D6 D(7,1,2,12) 62.6181 -DE/DX = -0.0003 ! ! D7 D(8,1,2,3) 63.1993 -DE/DX = 0.0005 ! ! D8 D(8,1,2,5) -58.4836 -DE/DX = -0.0001 ! ! D9 D(8,1,2,12) -177.1479 -DE/DX = -0.0004 ! ! D10 D(1,2,3,4) 93.5999 -DE/DX = -0.0033 ! ! D11 D(1,2,3,13) -25.7451 -DE/DX = -0.0013 ! ! D12 D(1,2,3,14) -150.1624 -DE/DX = -0.0013 ! ! D13 D(5,2,3,4) -143.9854 -DE/DX = -0.0019 ! ! D14 D(5,2,3,13) 96.6696 -DE/DX = 0.0002 ! ! D15 D(5,2,3,14) -27.7477 -DE/DX = 0.0002 ! ! D16 D(12,2,3,4) -26.4539 -DE/DX = -0.0019 ! ! D17 D(12,2,3,13) -145.7989 -DE/DX = 0.0002 ! ! D18 D(12,2,3,14) 89.7838 -DE/DX = 0.0001 ! ! D19 D(1,2,5,9) -56.1087 -DE/DX = 0.0003 ! ! D20 D(1,2,5,10) 63.2941 -DE/DX = 0.0003 ! ! D21 D(1,2,5,11) -176.1806 -DE/DX = 0.0003 ! ! D22 D(3,2,5,9) -178.9455 -DE/DX = -0.0001 ! ! D23 D(3,2,5,10) -59.5427 -DE/DX = -0.0001 ! ! D24 D(3,2,5,11) 60.9826 -DE/DX = -0.0001 ! ! D25 D(12,2,5,9) 63.2391 -DE/DX = -0.0001 ! ! D26 D(12,2,5,10) -177.3581 -DE/DX = -0.0001 ! ! D27 D(12,2,5,11) -56.8328 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00845968 RMS(Int)= 0.00623471 Iteration 2 RMS(Cart)= 0.00007004 RMS(Int)= 0.00623449 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00623449 Iteration 1 RMS(Cart)= 0.00532684 RMS(Int)= 0.00392803 Iteration 2 RMS(Cart)= 0.00335488 RMS(Int)= 0.00436178 Iteration 3 RMS(Cart)= 0.00211302 RMS(Int)= 0.00499840 Iteration 4 RMS(Cart)= 0.00133090 RMS(Int)= 0.00549580 Iteration 5 RMS(Cart)= 0.00083830 RMS(Int)= 0.00583728 Iteration 6 RMS(Cart)= 0.00052803 RMS(Int)= 0.00606155 Iteration 7 RMS(Cart)= 0.00033260 RMS(Int)= 0.00620605 Iteration 8 RMS(Cart)= 0.00020950 RMS(Int)= 0.00629826 Iteration 9 RMS(Cart)= 0.00013196 RMS(Int)= 0.00635679 Iteration 10 RMS(Cart)= 0.00008312 RMS(Int)= 0.00639383 Iteration 11 RMS(Cart)= 0.00005236 RMS(Int)= 0.00641722 Iteration 12 RMS(Cart)= 0.00003298 RMS(Int)= 0.00643199 Iteration 13 RMS(Cart)= 0.00002078 RMS(Int)= 0.00644130 Iteration 14 RMS(Cart)= 0.00001309 RMS(Int)= 0.00644717 Iteration 15 RMS(Cart)= 0.00000824 RMS(Int)= 0.00645087 Iteration 16 RMS(Cart)= 0.00000519 RMS(Int)= 0.00645320 Iteration 17 RMS(Cart)= 0.00000327 RMS(Int)= 0.00645467 Iteration 18 RMS(Cart)= 0.00000206 RMS(Int)= 0.00645559 Iteration 19 RMS(Cart)= 0.00000130 RMS(Int)= 0.00645617 Iteration 20 RMS(Cart)= 0.00000082 RMS(Int)= 0.00645654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060441 -0.296941 -0.094289 2 6 0 0.091089 0.055100 1.389080 3 6 0 1.515430 -0.206264 1.889600 4 35 0 2.649390 1.431358 1.902607 5 6 0 -0.899764 -0.786345 2.209848 6 1 0 -1.067492 -0.068365 -0.450027 7 1 0 0.646677 0.263111 -0.710859 8 1 0 0.117757 -1.363829 -0.258122 9 1 0 -1.921123 -0.631219 1.854605 10 1 0 -0.678938 -1.854638 2.122798 11 1 0 -0.867758 -0.520712 3.269144 12 1 0 -0.144322 1.108936 1.552661 13 1 0 2.053544 -0.949962 1.307254 14 1 0 1.524060 -0.491324 2.937814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532082 0.000000 3 C 2.535233 1.532181 0.000000 4 Br 3.783886 2.950034 1.991945 0.000000 5 C 2.500605 1.537362 2.504439 4.196320 0.000000 6 H 1.092221 2.177124 3.487744 4.647501 2.760175 7 H 1.092627 2.182129 2.781623 3.493689 3.467473 8 H 1.094005 2.174246 2.811789 4.346376 2.731247 9 H 2.715154 2.176406 3.462904 5.014590 1.092444 10 H 2.779286 2.185952 2.754409 4.682310 1.094345 11 H 3.466196 2.187599 2.771571 4.248333 1.092563 12 H 2.167018 1.092129 2.144308 2.833945 2.143520 13 H 2.619101 2.206372 1.087097 2.525899 3.092487 14 H 3.426672 2.179579 1.086318 2.456568 2.547920 6 7 8 9 10 6 H 0.000000 7 H 1.765300 0.000000 8 H 1.766315 1.769650 0.000000 9 H 2.521274 3.738319 3.026113 0.000000 10 H 3.156133 3.777794 2.558202 1.764002 0.000000 11 H 3.751899 4.329933 3.758150 1.767119 1.768932 12 H 2.499808 2.542562 3.076067 2.505260 3.064904 13 H 3.688647 2.742918 2.523680 4.024819 2.991657 14 H 4.286316 3.827765 3.599023 3.614166 2.715894 11 12 13 14 11 H 0.000000 12 H 2.474960 0.000000 13 H 3.545035 3.021572 0.000000 14 H 2.414837 2.694991 1.774663 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1211280 1.3147590 1.1912136 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 322.8483542203 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.42D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.032804 0.033024 0.019135 Rot= 0.999974 -0.004894 0.005067 -0.001738 Ang= -0.83 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) = -2732.04646496 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002564131 0.005636627 -0.001849497 2 6 -0.002420362 -0.007966449 -0.000898700 3 6 -0.001970025 0.002940005 0.007072499 4 35 0.001407311 -0.000731678 -0.004024785 5 6 0.000076472 0.000594670 0.002328920 6 1 0.000093237 0.000033805 0.000042107 7 1 -0.000009477 -0.000087894 -0.000504023 8 1 0.000069504 0.000174103 0.000271176 9 1 0.000078325 0.000068428 0.000016311 10 1 0.000087737 0.000113168 -0.000014845 11 1 -0.000221963 -0.000185250 0.000247464 12 1 -0.000073024 -0.000194453 -0.001465686 13 1 0.000362563 0.001209070 -0.000870287 14 1 -0.000044431 -0.001604152 -0.000350656 ------------------------------------------------------------------- Cartesian Forces: Max 0.007966449 RMS 0.002218640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006068871 RMS 0.001367474 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 28 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00252 0.00321 0.01468 0.04102 0.04220 Eigenvalues --- 0.04810 0.04962 0.05067 0.05468 0.05482 Eigenvalues --- 0.05588 0.11571 0.12152 0.12574 0.12746 Eigenvalues --- 0.14216 0.14629 0.15362 0.16085 0.17409 Eigenvalues --- 0.17762 0.18455 0.20749 0.27627 0.28850 Eigenvalues --- 0.30777 0.33880 0.34078 0.34227 0.34415 Eigenvalues --- 0.34620 0.34816 0.34929 0.35294 0.35535 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.65684018D-04 EMin= 2.52416223D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02375775 RMS(Int)= 0.00043797 Iteration 2 RMS(Cart)= 0.00044579 RMS(Int)= 0.00007374 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00007374 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89522 0.00038 0.00000 0.00047 0.00047 2.89569 R2 2.06400 -0.00009 0.00000 -0.00001 -0.00001 2.06399 R3 2.06477 0.00023 0.00000 0.00035 0.00035 2.06511 R4 2.06737 -0.00020 0.00000 0.00012 0.00012 2.06749 R5 2.89540 0.00006 0.00000 0.00441 0.00441 2.89982 R6 2.90519 0.00104 0.00000 -0.00078 -0.00078 2.90441 R7 2.06382 -0.00039 0.00000 -0.00056 -0.00056 2.06326 R8 3.76423 0.00017 0.00000 -0.00004 -0.00004 3.76419 R9 2.05431 -0.00018 0.00000 -0.00058 -0.00058 2.05374 R10 2.05284 0.00008 0.00000 -0.00023 -0.00023 2.05261 R11 2.06442 -0.00007 0.00000 0.00001 0.00001 2.06443 R12 2.06801 -0.00009 0.00000 -0.00014 -0.00014 2.06787 R13 2.06465 0.00019 0.00000 -0.00010 -0.00010 2.06455 A1 1.93740 -0.00009 0.00000 0.00052 0.00052 1.93792 A2 1.94397 0.00074 0.00000 -0.00015 -0.00015 1.94382 A3 1.93154 -0.00049 0.00000 0.00074 0.00074 1.93228 A4 1.88141 -0.00025 0.00000 -0.00044 -0.00044 1.88097 A5 1.88126 0.00020 0.00000 -0.00010 -0.00010 1.88116 A6 1.88593 -0.00012 0.00000 -0.00063 -0.00063 1.88530 A7 1.94876 -0.00159 0.00000 -0.00901 -0.00922 1.93955 A8 1.90434 0.00445 0.00000 0.02570 0.02576 1.93010 A9 1.92349 -0.00228 0.00000 -0.01987 -0.01993 1.90356 A10 1.90857 -0.00114 0.00000 0.00254 0.00254 1.91110 A11 1.89236 0.00103 0.00000 0.00117 0.00101 1.89337 A12 1.88520 -0.00048 0.00000 -0.00038 -0.00025 1.88495 A13 1.97262 0.00011 0.00000 0.00073 0.00052 1.97314 A14 1.98435 -0.00150 0.00000 -0.01157 -0.01164 1.97271 A15 1.94697 0.00147 0.00000 0.01305 0.01299 1.95995 A16 1.85890 -0.00230 0.00000 -0.02228 -0.02247 1.83642 A17 1.77717 0.00249 0.00000 0.02237 0.02218 1.79934 A18 1.91076 -0.00000 0.00000 -0.00016 -0.00010 1.91065 A19 1.92970 -0.00014 0.00000 0.00069 0.00069 1.93039 A20 1.94097 -0.00022 0.00000 -0.00030 -0.00030 1.94067 A21 1.94515 0.00052 0.00000 -0.00100 -0.00100 1.94415 A22 1.87697 0.00012 0.00000 -0.00001 -0.00001 1.87696 A23 1.88404 -0.00016 0.00000 -0.00026 -0.00026 1.88377 A24 1.88447 -0.00014 0.00000 0.00092 0.00092 1.88539 D1 -3.10104 0.00052 0.00000 0.01113 0.01105 -3.08999 D2 1.07043 -0.00001 0.00000 -0.00350 -0.00355 1.06688 D3 -0.99679 -0.00077 0.00000 -0.00683 -0.00671 -1.00350 D4 -1.00442 0.00064 0.00000 0.01083 0.01075 -0.99367 D5 -3.11613 0.00011 0.00000 -0.00381 -0.00385 -3.11998 D6 1.09983 -0.00065 0.00000 -0.00713 -0.00701 1.09282 D7 1.09397 0.00065 0.00000 0.01043 0.01035 1.10432 D8 -1.01774 0.00012 0.00000 -0.00420 -0.00425 -1.02199 D9 -3.08497 -0.00064 0.00000 -0.00753 -0.00741 -3.09238 D10 1.69646 -0.00607 0.00000 0.00000 0.00000 1.69646 D11 -0.42545 -0.00193 0.00000 0.03808 0.03802 -0.38744 D12 -2.59652 -0.00194 0.00000 0.03683 0.03690 -2.55962 D13 -2.47748 -0.00229 0.00000 0.02813 0.02809 -2.44938 D14 1.68380 0.00185 0.00000 0.06621 0.06611 1.74991 D15 -0.48727 0.00185 0.00000 0.06496 0.06499 -0.42228 D16 -0.42589 -0.00291 0.00000 0.02976 0.02980 -0.39609 D17 -2.54780 0.00123 0.00000 0.06784 0.06781 -2.47999 D18 1.56432 0.00122 0.00000 0.06659 0.06669 1.63101 D19 -0.98423 0.00024 0.00000 0.00580 0.00582 -0.97840 D20 1.09969 0.00016 0.00000 0.00605 0.00607 1.10576 D21 -3.07977 0.00019 0.00000 0.00633 0.00635 -3.07342 D22 -3.12029 0.00011 0.00000 -0.00101 -0.00108 -3.12137 D23 -1.03638 0.00003 0.00000 -0.00076 -0.00083 -1.03721 D24 1.06735 0.00006 0.00000 -0.00048 -0.00055 1.06680 D25 1.10681 -0.00023 0.00000 -0.00360 -0.00355 1.10326 D26 -3.09246 -0.00031 0.00000 -0.00335 -0.00330 -3.09577 D27 -0.98873 -0.00028 0.00000 -0.00307 -0.00302 -0.99176 Item Value Threshold Converged? Maximum Force 0.001980 0.000450 NO RMS Force 0.000566 0.000300 NO Maximum Displacement 0.093623 0.001800 NO RMS Displacement 0.023778 0.001200 NO Predicted change in Energy=-2.387524D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051117 -0.298971 -0.098230 2 6 0 0.083076 0.044298 1.389117 3 6 0 1.511575 -0.209744 1.888710 4 35 0 2.632048 1.436901 1.917992 5 6 0 -0.907376 -0.781093 2.225745 6 1 0 -1.053865 -0.068638 -0.464808 7 1 0 0.662960 0.265264 -0.703181 8 1 0 0.129822 -1.364657 -0.267235 9 1 0 -1.929604 -0.629305 1.871546 10 1 0 -0.689279 -1.851074 2.155025 11 1 0 -0.871189 -0.497688 3.280237 12 1 0 -0.151486 1.100762 1.533894 13 1 0 2.058872 -0.916282 1.270336 14 1 0 1.533672 -0.540867 2.922968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532333 0.000000 3 C 2.529407 1.534517 0.000000 4 Br 3.778595 2.952340 1.991923 0.000000 5 C 2.523189 1.536949 2.508258 4.188286 0.000000 6 H 1.092217 2.177712 3.484314 4.640080 2.787136 7 H 1.092810 2.182385 2.768336 3.481464 3.484168 8 H 1.094070 2.175050 2.809122 4.345697 2.762476 9 H 2.741870 2.176547 3.466704 5.007997 1.092450 10 H 2.809526 2.185311 2.758378 4.679550 1.094270 11 H 3.482247 2.186482 2.774315 4.227413 1.092511 12 H 2.152476 1.091831 2.146879 2.829944 2.142757 13 H 2.589614 2.200135 1.086792 2.507082 3.119248 14 H 3.420191 2.190741 1.086195 2.475474 2.550009 6 7 8 9 10 6 H 0.000000 7 H 1.765164 0.000000 8 H 1.766300 1.769443 0.000000 9 H 2.557306 3.761763 3.058816 0.000000 10 H 3.189597 3.804837 2.602858 1.763940 0.000000 11 H 3.773965 4.336281 3.786583 1.766911 1.769419 12 H 2.485275 2.523070 3.066185 2.503766 3.064043 13 H 3.663108 2.690612 2.507269 4.043729 3.034608 14 H 4.288983 3.815356 3.581455 3.620441 2.692191 11 12 13 14 11 H 0.000000 12 H 2.474415 0.000000 13 H 3.577733 3.003932 0.000000 14 H 2.431638 2.732074 1.774250 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0294464 1.3197430 1.1938129 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 322.8428914071 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.62D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.003202 -0.003293 0.005849 Rot= 0.999997 -0.000332 0.001785 -0.001694 Ang= -0.28 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04670754 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000885835 0.003066179 -0.000896995 2 6 -0.000472437 -0.004571476 -0.000293028 3 6 -0.001171746 0.002032729 0.003521826 4 35 0.000774145 -0.000498999 -0.002439631 5 6 -0.000007271 0.000122480 0.000013817 6 1 -0.000030462 -0.000010712 0.000033887 7 1 -0.000043729 -0.000006304 0.000043215 8 1 -0.000018125 0.000039089 0.000036801 9 1 -0.000005340 0.000030865 -0.000009443 10 1 0.000005938 -0.000029731 0.000051818 11 1 0.000017294 -0.000084450 0.000065082 12 1 -0.000004647 0.000022511 -0.000041722 13 1 0.000088954 0.000031032 -0.000077154 14 1 -0.000018410 -0.000143214 -0.000008471 ------------------------------------------------------------------- Cartesian Forces: Max 0.004571476 RMS 0.001164815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003309821 RMS 0.000681910 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 28 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.43D-04 DEPred=-2.39D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 1.0163D+00 4.7707D-01 Trust test= 1.02D+00 RLast= 1.59D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00252 0.00321 0.01443 0.04088 0.04212 Eigenvalues --- 0.04785 0.04955 0.05073 0.05459 0.05475 Eigenvalues --- 0.05585 0.11555 0.12146 0.12614 0.12769 Eigenvalues --- 0.14219 0.14632 0.15384 0.16085 0.17424 Eigenvalues --- 0.17657 0.18509 0.20734 0.27622 0.28806 Eigenvalues --- 0.30824 0.33886 0.34070 0.34229 0.34416 Eigenvalues --- 0.34617 0.34817 0.34928 0.35299 0.35538 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.83903120D-06 EMin= 2.52464288D-03 Quartic linear search produced a step of 0.04613. Iteration 1 RMS(Cart)= 0.00240703 RMS(Int)= 0.00000530 Iteration 2 RMS(Cart)= 0.00000435 RMS(Int)= 0.00000354 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000354 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89569 -0.00000 0.00002 -0.00006 -0.00004 2.89565 R2 2.06399 0.00001 -0.00000 0.00006 0.00006 2.06405 R3 2.06511 -0.00006 0.00002 -0.00021 -0.00019 2.06492 R4 2.06749 -0.00005 0.00001 -0.00017 -0.00016 2.06733 R5 2.89982 -0.00022 0.00020 -0.00091 -0.00070 2.89911 R6 2.90441 0.00004 -0.00004 0.00012 0.00008 2.90450 R7 2.06326 0.00002 -0.00003 0.00011 0.00009 2.06335 R8 3.76419 -0.00001 -0.00000 -0.00008 -0.00008 3.76411 R9 2.05374 0.00007 -0.00003 0.00024 0.00021 2.05395 R10 2.05261 0.00004 -0.00001 0.00008 0.00007 2.05268 R11 2.06443 0.00001 0.00000 -0.00002 -0.00002 2.06441 R12 2.06787 0.00003 -0.00001 0.00011 0.00010 2.06797 R13 2.06455 0.00004 -0.00000 0.00014 0.00014 2.06469 A1 1.93792 -0.00005 0.00002 -0.00054 -0.00052 1.93740 A2 1.94382 -0.00000 -0.00001 -0.00015 -0.00016 1.94367 A3 1.93228 -0.00003 0.00003 -0.00007 -0.00004 1.93224 A4 1.88097 0.00003 -0.00002 0.00029 0.00027 1.88124 A5 1.88116 0.00002 -0.00000 0.00004 0.00003 1.88119 A6 1.88530 0.00003 -0.00003 0.00047 0.00044 1.88574 A7 1.93955 -0.00027 -0.00043 0.00113 0.00070 1.94024 A8 1.93010 0.00137 0.00119 -0.00042 0.00077 1.93087 A9 1.90356 -0.00102 -0.00092 -0.00002 -0.00095 1.90261 A10 1.91110 -0.00013 0.00012 -0.00019 -0.00008 1.91102 A11 1.89337 0.00002 0.00005 -0.00020 -0.00017 1.89321 A12 1.88495 0.00001 -0.00001 -0.00033 -0.00033 1.88462 A13 1.97314 0.00003 0.00002 0.00025 0.00026 1.97340 A14 1.97271 -0.00065 -0.00054 0.00014 -0.00040 1.97231 A15 1.95995 0.00065 0.00060 0.00002 0.00062 1.96057 A16 1.83642 -0.00126 -0.00104 -0.00079 -0.00184 1.83459 A17 1.79934 0.00129 0.00102 0.00069 0.00170 1.80105 A18 1.91065 -0.00001 -0.00000 -0.00033 -0.00033 1.91033 A19 1.93039 -0.00004 0.00003 -0.00005 -0.00002 1.93038 A20 1.94067 0.00003 -0.00001 0.00010 0.00008 1.94075 A21 1.94415 0.00008 -0.00005 0.00036 0.00031 1.94446 A22 1.87696 0.00001 -0.00000 0.00029 0.00029 1.87725 A23 1.88377 -0.00000 -0.00001 0.00023 0.00022 1.88399 A24 1.88539 -0.00008 0.00004 -0.00094 -0.00090 1.88449 D1 -3.08999 0.00045 0.00051 -0.00346 -0.00295 -3.09294 D2 1.06688 -0.00014 -0.00016 -0.00370 -0.00386 1.06302 D3 -1.00350 -0.00035 -0.00031 -0.00303 -0.00333 -1.00683 D4 -0.99367 0.00045 0.00050 -0.00356 -0.00306 -0.99673 D5 -3.11998 -0.00014 -0.00018 -0.00379 -0.00397 -3.12395 D6 1.09282 -0.00034 -0.00032 -0.00313 -0.00344 1.08938 D7 1.10432 0.00047 0.00048 -0.00311 -0.00263 1.10169 D8 -1.02199 -0.00012 -0.00020 -0.00334 -0.00354 -1.02553 D9 -3.09238 -0.00032 -0.00034 -0.00267 -0.00301 -3.09539 D10 1.69646 -0.00331 0.00000 0.00000 0.00000 1.69646 D11 -0.38744 -0.00121 0.00175 0.00075 0.00250 -0.38494 D12 -2.55962 -0.00121 0.00170 0.00106 0.00276 -2.55686 D13 -2.44938 -0.00185 0.00130 0.00009 0.00138 -2.44800 D14 1.74991 0.00025 0.00305 0.00084 0.00389 1.75379 D15 -0.42228 0.00025 0.00300 0.00115 0.00415 -0.41813 D16 -0.39609 -0.00190 0.00137 -0.00053 0.00085 -0.39524 D17 -2.47999 0.00020 0.00313 0.00022 0.00335 -2.47664 D18 1.63101 0.00020 0.00308 0.00053 0.00361 1.63462 D19 -0.97840 0.00030 0.00027 -0.00415 -0.00388 -0.98228 D20 1.10576 0.00031 0.00028 -0.00375 -0.00347 1.10229 D21 -3.07342 0.00028 0.00029 -0.00464 -0.00435 -3.07777 D22 -3.12137 -0.00018 -0.00005 -0.00516 -0.00521 -3.12658 D23 -1.03721 -0.00017 -0.00004 -0.00477 -0.00481 -1.04202 D24 1.06680 -0.00020 -0.00003 -0.00565 -0.00568 1.06112 D25 1.10326 -0.00014 -0.00016 -0.00462 -0.00478 1.09848 D26 -3.09577 -0.00013 -0.00015 -0.00423 -0.00438 -3.10014 D27 -0.99176 -0.00016 -0.00014 -0.00511 -0.00525 -0.99701 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.008224 0.001800 NO RMS Displacement 0.002407 0.001200 NO Predicted change in Energy=-1.389601D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050510 -0.299787 -0.098741 2 6 0 0.083286 0.043736 1.388564 3 6 0 1.511097 -0.209546 1.889365 4 35 0 2.631307 1.437215 1.919263 5 6 0 -0.907705 -0.780293 2.225977 6 1 0 -1.054298 -0.072313 -0.464346 7 1 0 0.661478 0.266808 -0.703767 8 1 0 0.133300 -1.364878 -0.267838 9 1 0 -1.930256 -0.624953 1.874300 10 1 0 -0.692641 -1.850812 2.153300 11 1 0 -0.868273 -0.499365 3.281091 12 1 0 -0.151331 1.100409 1.532064 13 1 0 2.059742 -0.914309 1.269964 14 1 0 1.532915 -0.543006 2.922918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532313 0.000000 3 C 2.529689 1.534144 0.000000 4 Br 3.779108 2.952259 1.991879 0.000000 5 C 2.523882 1.536993 2.507920 4.187603 0.000000 6 H 1.092246 2.177347 3.484257 4.641546 2.785779 7 H 1.092709 2.182181 2.770036 3.482867 3.484559 8 H 1.093984 2.174940 2.808318 4.344557 2.764877 9 H 2.744461 2.176565 3.466367 5.006237 1.092437 10 H 2.808861 2.185451 2.760413 4.681295 1.094324 11 H 3.483078 2.186798 2.771696 4.225160 1.092585 12 H 2.151799 1.091877 2.146465 2.829564 2.142583 13 H 2.589238 2.199612 1.086904 2.505582 3.120522 14 H 3.420060 2.190875 1.086233 2.476905 2.549247 6 7 8 9 10 6 H 0.000000 7 H 1.765280 0.000000 8 H 1.766276 1.769578 0.000000 9 H 2.557729 3.762812 3.065046 0.000000 10 H 3.185267 3.805362 2.603886 1.764161 0.000000 11 H 3.774292 4.336618 3.787765 1.767101 1.768945 12 H 2.485212 2.520811 3.065666 2.501715 3.064092 13 H 3.662518 2.691801 2.505799 4.045866 3.038573 14 H 4.288215 3.816811 3.579850 3.619375 2.693653 11 12 13 14 11 H 0.000000 12 H 2.476365 0.000000 13 H 3.576322 3.002770 0.000000 14 H 2.428147 2.733491 1.774167 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0264549 1.3199153 1.1938646 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 322.8465643977 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.63D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000721 -0.000298 0.000141 Rot= 1.000000 0.000030 0.000207 -0.000068 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04670896 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000786985 0.002997940 -0.000764256 2 6 -0.000659246 -0.004335119 -0.000146934 3 6 -0.000852369 0.001814200 0.003225552 4 35 0.000738067 -0.000460784 -0.002321871 5 6 0.000011310 0.000024270 0.000002209 6 1 0.000001395 -0.000004506 0.000003628 7 1 -0.000002952 -0.000006783 0.000003588 8 1 -0.000005439 -0.000006394 -0.000002979 9 1 -0.000009307 -0.000000241 -0.000005086 10 1 -0.000008030 -0.000010722 0.000003691 11 1 -0.000005403 -0.000002410 -0.000004359 12 1 -0.000011666 0.000010132 0.000009294 13 1 0.000012804 -0.000008053 0.000001501 14 1 0.000003850 -0.000011531 -0.000003976 ------------------------------------------------------------------- Cartesian Forces: Max 0.004335119 RMS 0.001091228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003171159 RMS 0.000651720 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 28 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.43D-06 DEPred=-1.39D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 1.0163D+00 5.8699D-02 Trust test= 1.03D+00 RLast= 1.96D-02 DXMaxT set to 6.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00263 0.00320 0.01382 0.04089 0.04226 Eigenvalues --- 0.04728 0.04926 0.05103 0.05459 0.05476 Eigenvalues --- 0.05577 0.11516 0.12140 0.12563 0.12756 Eigenvalues --- 0.14229 0.14616 0.15320 0.16086 0.17429 Eigenvalues --- 0.17756 0.18493 0.20734 0.27602 0.28801 Eigenvalues --- 0.30802 0.33883 0.34110 0.34182 0.34413 Eigenvalues --- 0.34646 0.34792 0.34941 0.35301 0.35526 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.70373865D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97311 0.02689 Iteration 1 RMS(Cart)= 0.00020964 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89565 0.00000 0.00000 -0.00001 -0.00001 2.89565 R2 2.06405 -0.00000 -0.00000 -0.00001 -0.00001 2.06404 R3 2.06492 -0.00001 0.00001 -0.00003 -0.00002 2.06490 R4 2.06733 0.00001 0.00000 0.00001 0.00001 2.06734 R5 2.89911 -0.00002 0.00002 -0.00011 -0.00009 2.89903 R6 2.90450 -0.00000 -0.00000 -0.00001 -0.00001 2.90449 R7 2.06335 0.00001 -0.00000 0.00004 0.00004 2.06339 R8 3.76411 -0.00000 0.00000 -0.00004 -0.00004 3.76407 R9 2.05395 0.00001 -0.00001 0.00004 0.00004 2.05399 R10 2.05268 -0.00000 -0.00000 0.00001 0.00001 2.05269 R11 2.06441 0.00001 0.00000 0.00002 0.00002 2.06443 R12 2.06797 0.00001 -0.00000 0.00003 0.00003 2.06800 R13 2.06469 -0.00001 -0.00000 -0.00001 -0.00001 2.06467 A1 1.93740 -0.00000 0.00001 -0.00006 -0.00005 1.93736 A2 1.94367 0.00000 0.00000 0.00002 0.00003 1.94369 A3 1.93224 0.00000 0.00000 0.00002 0.00002 1.93226 A4 1.88124 0.00000 -0.00001 0.00005 0.00005 1.88129 A5 1.88119 -0.00000 -0.00000 -0.00006 -0.00006 1.88113 A6 1.88574 -0.00000 -0.00001 0.00003 0.00002 1.88576 A7 1.94024 -0.00034 -0.00002 0.00016 0.00014 1.94038 A8 1.93087 0.00128 -0.00002 0.00001 -0.00001 1.93086 A9 1.90261 -0.00095 0.00003 -0.00008 -0.00005 1.90256 A10 1.91102 -0.00002 0.00000 0.00017 0.00017 1.91120 A11 1.89321 0.00001 0.00000 -0.00008 -0.00007 1.89313 A12 1.88462 -0.00000 0.00001 -0.00019 -0.00018 1.88444 A13 1.97340 0.00000 -0.00001 0.00008 0.00007 1.97347 A14 1.97231 -0.00062 0.00001 0.00004 0.00005 1.97236 A15 1.96057 0.00064 -0.00002 0.00004 0.00002 1.96060 A16 1.83459 -0.00116 0.00005 -0.00015 -0.00010 1.83448 A17 1.80105 0.00119 -0.00005 0.00014 0.00009 1.80114 A18 1.91033 -0.00001 0.00001 -0.00016 -0.00015 1.91018 A19 1.93038 -0.00001 0.00000 -0.00007 -0.00007 1.93031 A20 1.94075 0.00001 -0.00000 0.00011 0.00011 1.94086 A21 1.94446 0.00001 -0.00001 0.00006 0.00005 1.94451 A22 1.87725 -0.00001 -0.00001 -0.00004 -0.00005 1.87720 A23 1.88399 -0.00000 -0.00001 -0.00001 -0.00001 1.88398 A24 1.88449 -0.00001 0.00002 -0.00005 -0.00003 1.88446 D1 -3.09294 0.00047 0.00008 0.00032 0.00040 -3.09254 D2 1.06302 -0.00015 0.00010 -0.00001 0.00010 1.06312 D3 -1.00683 -0.00033 0.00009 0.00027 0.00036 -1.00648 D4 -0.99673 0.00048 0.00008 0.00036 0.00044 -0.99628 D5 -3.12395 -0.00015 0.00011 0.00003 0.00014 -3.12381 D6 1.08938 -0.00032 0.00009 0.00031 0.00040 1.08978 D7 1.10169 0.00048 0.00007 0.00043 0.00050 1.10219 D8 -1.02553 -0.00015 0.00010 0.00010 0.00020 -1.02534 D9 -3.09539 -0.00032 0.00008 0.00038 0.00046 -3.09493 D10 1.69646 -0.00317 -0.00000 0.00000 -0.00000 1.69646 D11 -0.38494 -0.00121 -0.00007 0.00011 0.00004 -0.38489 D12 -2.55686 -0.00122 -0.00007 0.00026 0.00018 -2.55668 D13 -2.44800 -0.00180 -0.00004 0.00023 0.00019 -2.44781 D14 1.75379 0.00017 -0.00010 0.00034 0.00024 1.75403 D15 -0.41813 0.00016 -0.00011 0.00049 0.00038 -0.41776 D16 -0.39524 -0.00180 -0.00002 0.00005 0.00003 -0.39521 D17 -2.47664 0.00016 -0.00009 0.00017 0.00008 -2.47656 D18 1.63462 0.00015 -0.00010 0.00031 0.00021 1.63483 D19 -0.98228 0.00027 0.00010 0.00021 0.00031 -0.98197 D20 1.10229 0.00027 0.00009 0.00018 0.00027 1.10256 D21 -3.07777 0.00028 0.00012 0.00023 0.00034 -3.07742 D22 -3.12658 -0.00013 0.00014 -0.00011 0.00003 -3.12655 D23 -1.04202 -0.00014 0.00013 -0.00014 -0.00001 -1.04202 D24 1.06112 -0.00013 0.00015 -0.00009 0.00006 1.06118 D25 1.09848 -0.00014 0.00013 0.00000 0.00013 1.09861 D26 -3.10014 -0.00014 0.00012 -0.00003 0.00009 -3.10005 D27 -0.99701 -0.00014 0.00014 0.00002 0.00016 -0.99685 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000788 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-3.152103D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5323 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0922 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0927 -DE/DX = 0.0 ! ! R4 R(1,8) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5341 -DE/DX = 0.0 ! ! R6 R(2,5) 1.537 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0919 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9919 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0869 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0862 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0924 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0943 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0926 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.0051 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.3639 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.7092 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.7874 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.7843 -DE/DX = 0.0 ! ! A6 A(7,1,8) 108.0451 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.1678 -DE/DX = -0.0003 ! ! A8 A(1,2,5) 110.6308 -DE/DX = 0.0013 ! ! A9 A(1,2,12) 109.0116 -DE/DX = -0.001 ! ! A10 A(3,2,5) 109.4936 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.4727 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.9807 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.0676 -DE/DX = 0.0 ! ! A14 A(2,3,13) 113.0051 -DE/DX = -0.0006 ! ! A15 A(2,3,14) 112.3326 -DE/DX = 0.0006 ! ! A16 A(4,3,13) 105.114 -DE/DX = -0.0012 ! ! A17 A(4,3,14) 103.1923 -DE/DX = 0.0012 ! ! A18 A(13,3,14) 109.4536 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.6025 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.1967 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.4096 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.5584 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.9447 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9731 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -177.2124 -DE/DX = 0.0005 ! ! D2 D(6,1,2,5) 60.9067 -DE/DX = -0.0002 ! ! D3 D(6,1,2,12) -57.6873 -DE/DX = -0.0003 ! ! D4 D(7,1,2,3) -57.1083 -DE/DX = 0.0005 ! ! D5 D(7,1,2,5) -178.9892 -DE/DX = -0.0001 ! ! D6 D(7,1,2,12) 62.4167 -DE/DX = -0.0003 ! ! D7 D(8,1,2,3) 63.1222 -DE/DX = 0.0005 ! ! D8 D(8,1,2,5) -58.7587 -DE/DX = -0.0001 ! ! D9 D(8,1,2,12) -177.3528 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) 97.2 -DE/DX = -0.0032 ! ! D11 D(1,2,3,13) -22.0553 -DE/DX = -0.0012 ! ! D12 D(1,2,3,14) -146.4974 -DE/DX = -0.0012 ! ! D13 D(5,2,3,4) -140.2599 -DE/DX = -0.0018 ! ! D14 D(5,2,3,13) 100.4848 -DE/DX = 0.0002 ! ! D15 D(5,2,3,14) -23.9573 -DE/DX = 0.0002 ! ! D16 D(12,2,3,4) -22.6458 -DE/DX = -0.0018 ! ! D17 D(12,2,3,13) -141.9011 -DE/DX = 0.0002 ! ! D18 D(12,2,3,14) 93.6568 -DE/DX = 0.0001 ! ! D19 D(1,2,5,9) -56.2805 -DE/DX = 0.0003 ! ! D20 D(1,2,5,10) 63.1564 -DE/DX = 0.0003 ! ! D21 D(1,2,5,11) -176.343 -DE/DX = 0.0003 ! ! D22 D(3,2,5,9) -179.1401 -DE/DX = -0.0001 ! ! D23 D(3,2,5,10) -59.7032 -DE/DX = -0.0001 ! ! D24 D(3,2,5,11) 60.7975 -DE/DX = -0.0001 ! ! D25 D(12,2,5,9) 62.9381 -DE/DX = -0.0001 ! ! D26 D(12,2,5,10) -177.625 -DE/DX = -0.0001 ! ! D27 D(12,2,5,11) -57.1243 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00846650 RMS(Int)= 0.00623396 Iteration 2 RMS(Cart)= 0.00006958 RMS(Int)= 0.00623373 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00623373 Iteration 1 RMS(Cart)= 0.00532976 RMS(Int)= 0.00392693 Iteration 2 RMS(Cart)= 0.00335592 RMS(Int)= 0.00436061 Iteration 3 RMS(Cart)= 0.00211322 RMS(Int)= 0.00499699 Iteration 4 RMS(Cart)= 0.00133076 RMS(Int)= 0.00549409 Iteration 5 RMS(Cart)= 0.00083805 RMS(Int)= 0.00583530 Iteration 6 RMS(Cart)= 0.00052777 RMS(Int)= 0.00605936 Iteration 7 RMS(Cart)= 0.00033238 RMS(Int)= 0.00620369 Iteration 8 RMS(Cart)= 0.00020932 RMS(Int)= 0.00629577 Iteration 9 RMS(Cart)= 0.00013183 RMS(Int)= 0.00635421 Iteration 10 RMS(Cart)= 0.00008302 RMS(Int)= 0.00639119 Iteration 11 RMS(Cart)= 0.00005229 RMS(Int)= 0.00641454 Iteration 12 RMS(Cart)= 0.00003293 RMS(Int)= 0.00642928 Iteration 13 RMS(Cart)= 0.00002074 RMS(Int)= 0.00643857 Iteration 14 RMS(Cart)= 0.00001306 RMS(Int)= 0.00644442 Iteration 15 RMS(Cart)= 0.00000823 RMS(Int)= 0.00644811 Iteration 16 RMS(Cart)= 0.00000518 RMS(Int)= 0.00645043 Iteration 17 RMS(Cart)= 0.00000326 RMS(Int)= 0.00645190 Iteration 18 RMS(Cart)= 0.00000205 RMS(Int)= 0.00645282 Iteration 19 RMS(Cart)= 0.00000129 RMS(Int)= 0.00645340 Iteration 20 RMS(Cart)= 0.00000081 RMS(Int)= 0.00645377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063754 -0.310923 -0.096827 2 6 0 0.093070 0.054112 1.383113 3 6 0 1.520818 -0.206912 1.879969 4 35 0 2.626858 1.446597 1.982862 5 6 0 -0.900044 -0.773155 2.214793 6 1 0 -1.071708 -0.084205 -0.451273 7 1 0 0.641971 0.243197 -0.720475 8 1 0 0.112708 -1.379303 -0.252595 9 1 0 -1.922045 -0.613688 1.863322 10 1 0 -0.687057 -1.843656 2.135750 11 1 0 -0.860871 -0.498779 3.271635 12 1 0 -0.137903 1.110398 1.535317 13 1 0 2.076439 -0.909573 1.264369 14 1 0 1.529626 -0.545203 2.912156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532341 0.000000 3 C 2.535628 1.534101 0.000000 4 Br 3.827973 2.952761 1.991985 0.000000 5 C 2.501324 1.536989 2.508647 4.173742 0.000000 6 H 1.092247 2.177340 3.488687 4.684843 2.758990 7 H 1.092719 2.182231 2.781597 3.563142 3.467936 8 H 1.094001 2.174996 2.811602 4.393624 2.735158 9 H 2.717922 2.176521 3.466850 4.995156 1.092450 10 H 2.778881 2.185540 2.760265 4.672384 1.094342 11 H 3.466586 2.186825 2.773871 4.196388 1.092580 12 H 2.165536 1.091904 2.146030 2.820856 2.142502 13 H 2.606082 2.208290 1.086927 2.524030 3.127517 14 H 3.412876 2.181936 1.086244 2.456577 2.538025 6 7 8 9 10 6 H 0.000000 7 H 1.765321 0.000000 8 H 1.766238 1.769615 0.000000 9 H 2.522058 3.739578 3.033727 0.000000 10 H 3.152192 3.778795 2.561141 1.764153 0.000000 11 H 3.751849 4.329666 3.760768 1.767099 1.768937 12 H 2.499121 2.539456 3.075394 2.502643 3.064070 13 H 3.679061 2.706692 2.525483 4.053908 3.044458 14 H 4.276928 3.821716 3.566375 3.608154 2.683742 11 12 13 14 11 H 0.000000 12 H 2.475265 0.000000 13 H 3.581292 3.009486 0.000000 14 H 2.417820 2.723482 1.773970 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0824994 1.3096532 1.1884324 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 322.5130331660 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.50D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.032348 0.033304 0.019494 Rot= 0.999973 -0.005037 0.005045 -0.001541 Ang= -0.84 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) = -2732.04594127 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002542949 0.005457358 -0.001862741 2 6 -0.002349816 -0.007593963 -0.000847610 3 6 -0.002025889 0.002426553 0.006962985 4 35 0.001394016 -0.000497135 -0.003899940 5 6 0.000099068 0.000634243 0.002333078 6 1 0.000093128 0.000028408 0.000053231 7 1 -0.000020759 -0.000105093 -0.000498914 8 1 0.000070210 0.000167218 0.000265979 9 1 0.000075468 0.000072404 0.000017292 10 1 0.000088526 0.000113960 -0.000020762 11 1 -0.000226873 -0.000181783 0.000250343 12 1 -0.000088507 -0.000184755 -0.001484716 13 1 0.000351830 0.001260986 -0.000827270 14 1 -0.000003350 -0.001598401 -0.000440955 ------------------------------------------------------------------- Cartesian Forces: Max 0.007593963 RMS 0.002145362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005877835 RMS 0.001332943 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 29 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00263 0.00320 0.01379 0.04099 0.04232 Eigenvalues --- 0.04716 0.04947 0.05104 0.05463 0.05483 Eigenvalues --- 0.05579 0.11531 0.12142 0.12568 0.12759 Eigenvalues --- 0.14226 0.14625 0.15318 0.16087 0.17407 Eigenvalues --- 0.17754 0.18472 0.20768 0.27584 0.28797 Eigenvalues --- 0.30789 0.33883 0.34111 0.34181 0.34414 Eigenvalues --- 0.34645 0.34793 0.34941 0.35301 0.35526 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.90958781D-04 EMin= 2.63021251D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02451032 RMS(Int)= 0.00048814 Iteration 2 RMS(Cart)= 0.00049696 RMS(Int)= 0.00007939 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00007939 Iteration 1 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89570 0.00038 0.00000 0.00039 0.00039 2.89609 R2 2.06405 -0.00010 0.00000 -0.00005 -0.00005 2.06400 R3 2.06494 0.00022 0.00000 -0.00008 -0.00008 2.06486 R4 2.06736 -0.00019 0.00000 0.00011 0.00011 2.06748 R5 2.89903 0.00005 0.00000 0.00290 0.00290 2.90193 R6 2.90449 0.00103 0.00000 -0.00076 -0.00076 2.90373 R7 2.06340 -0.00037 0.00000 -0.00006 -0.00006 2.06334 R8 3.76431 0.00016 0.00000 -0.00059 -0.00059 3.76372 R9 2.05399 -0.00017 0.00000 0.00003 0.00003 2.05403 R10 2.05270 0.00008 0.00000 -0.00010 -0.00010 2.05261 R11 2.06443 -0.00007 0.00000 0.00021 0.00021 2.06464 R12 2.06801 -0.00009 0.00000 0.00021 0.00021 2.06822 R13 2.06468 0.00019 0.00000 -0.00007 -0.00007 2.06461 A1 1.93736 -0.00010 0.00000 -0.00044 -0.00044 1.93692 A2 1.94369 0.00075 0.00000 0.00014 0.00014 1.94383 A3 1.93227 -0.00049 0.00000 0.00080 0.00080 1.93306 A4 1.88129 -0.00025 0.00000 0.00022 0.00022 1.88151 A5 1.88111 0.00020 0.00000 -0.00065 -0.00065 1.88046 A6 1.88577 -0.00013 0.00000 -0.00009 -0.00009 1.88567 A7 1.94713 -0.00159 0.00000 -0.00726 -0.00749 1.93964 A8 1.90526 0.00438 0.00000 0.02593 0.02598 1.93123 A9 1.92136 -0.00222 0.00000 -0.02092 -0.02095 1.90041 A10 1.91189 -0.00114 0.00000 0.00379 0.00375 1.91564 A11 1.89264 0.00104 0.00000 0.00057 0.00042 1.89306 A12 1.88449 -0.00048 0.00000 -0.00215 -0.00200 1.88249 A13 1.97387 0.00013 0.00000 0.00208 0.00184 1.97571 A14 1.98483 -0.00148 0.00000 -0.01143 -0.01149 1.97334 A15 1.94797 0.00145 0.00000 0.01380 0.01371 1.96168 A16 1.85672 -0.00223 0.00000 -0.02441 -0.02460 1.83212 A17 1.77719 0.00240 0.00000 0.02410 0.02386 1.80104 A18 1.90997 -0.00000 0.00000 -0.00208 -0.00202 1.90795 A19 1.93031 -0.00014 0.00000 0.00005 0.00005 1.93036 A20 1.94086 -0.00022 0.00000 0.00065 0.00065 1.94151 A21 1.94451 0.00053 0.00000 -0.00016 -0.00016 1.94435 A22 1.87720 0.00013 0.00000 -0.00018 -0.00018 1.87702 A23 1.88398 -0.00016 0.00000 -0.00022 -0.00022 1.88376 A24 1.88446 -0.00014 0.00000 -0.00017 -0.00017 1.88429 D1 -3.10191 0.00048 0.00000 0.01120 0.01113 -3.09078 D2 1.06583 -0.00001 0.00000 -0.00631 -0.00636 1.05948 D3 -0.99982 -0.00075 0.00000 -0.00693 -0.00681 -1.00663 D4 -1.00565 0.00061 0.00000 0.01127 0.01120 -0.99445 D5 -3.12109 0.00012 0.00000 -0.00624 -0.00629 -3.12738 D6 1.09644 -0.00062 0.00000 -0.00686 -0.00674 1.08970 D7 1.09283 0.00062 0.00000 0.01178 0.01171 1.10454 D8 -1.02261 0.00013 0.00000 -0.00573 -0.00578 -1.02839 D9 -3.08826 -0.00061 0.00000 -0.00635 -0.00623 -3.09450 D10 1.75929 -0.00588 0.00000 0.00000 -0.00000 1.75929 D11 -0.36105 -0.00186 0.00000 0.03979 0.03974 -0.32131 D12 -2.53224 -0.00185 0.00000 0.04041 0.04050 -2.49174 D13 -2.41232 -0.00217 0.00000 0.03042 0.03037 -2.38195 D14 1.75053 0.00185 0.00000 0.07022 0.07011 1.82064 D15 -0.42066 0.00185 0.00000 0.07084 0.07087 -0.34979 D16 -0.35956 -0.00279 0.00000 0.03030 0.03032 -0.32924 D17 -2.47989 0.00123 0.00000 0.07009 0.07006 -2.40984 D18 1.63210 0.00123 0.00000 0.07071 0.07082 1.70292 D19 -0.98725 0.00023 0.00000 0.00482 0.00486 -0.98239 D20 1.09728 0.00015 0.00000 0.00506 0.00509 1.10237 D21 -3.08271 0.00018 0.00000 0.00518 0.00521 -3.07750 D22 -3.12399 0.00011 0.00000 -0.00524 -0.00532 -3.12931 D23 -1.03947 0.00003 0.00000 -0.00501 -0.00508 -1.04455 D24 1.06374 0.00006 0.00000 -0.00489 -0.00496 1.05878 D25 1.10134 -0.00022 0.00000 -0.00679 -0.00675 1.09459 D26 -3.09732 -0.00030 0.00000 -0.00656 -0.00651 -3.10384 D27 -0.99412 -0.00027 0.00000 -0.00644 -0.00639 -1.00051 Item Value Threshold Converged? Maximum Force 0.001991 0.000450 NO RMS Force 0.000569 0.000300 NO Maximum Displacement 0.096693 0.001800 NO RMS Displacement 0.024535 0.001200 NO Predicted change in Energy=-2.521701D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054291 -0.313904 -0.101146 2 6 0 0.086030 0.041951 1.382894 3 6 0 1.517154 -0.209632 1.879647 4 35 0 2.609115 1.451622 2.000574 5 6 0 -0.907822 -0.767267 2.230549 6 1 0 -1.058703 -0.085921 -0.464641 7 1 0 0.657474 0.244817 -0.713652 8 1 0 0.124420 -1.381137 -0.262536 9 1 0 -1.930460 -0.607924 1.880538 10 1 0 -0.700958 -1.840148 2.167605 11 1 0 -0.863335 -0.476726 3.282811 12 1 0 -0.145037 1.100783 1.515809 13 1 0 2.083511 -0.871237 1.229288 14 1 0 1.541011 -0.596371 2.894377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532546 0.000000 3 C 2.530583 1.535635 0.000000 4 Br 3.824663 2.955446 1.991675 0.000000 5 C 2.524055 1.536585 2.512886 4.164757 0.000000 6 H 1.092222 2.177188 3.485115 4.679126 2.784070 7 H 1.092677 2.182478 2.769616 3.554196 3.484650 8 H 1.094061 2.175797 2.810885 4.395441 2.767279 9 H 2.744727 2.176285 3.470544 4.986370 1.092560 10 H 2.809773 2.185730 2.767945 4.671213 1.094453 11 H 3.483135 2.186322 2.776137 4.173796 1.092542 12 H 2.150376 1.091871 2.147660 2.818411 2.140632 13 H 2.578929 2.201690 1.086944 2.503361 3.156169 14 H 3.405574 2.192944 1.086192 2.476692 2.542961 6 7 8 9 10 6 H 0.000000 7 H 1.765406 0.000000 8 H 1.765846 1.769570 0.000000 9 H 2.555838 3.762232 3.068086 0.000000 10 H 3.183396 3.807106 2.607206 1.764216 0.000000 11 H 3.772836 4.336497 3.789869 1.767014 1.768890 12 H 2.482989 2.519365 3.065133 2.498088 3.063162 13 H 3.655082 2.655970 2.514671 4.074975 3.093945 14 H 4.278092 3.808688 3.548053 3.616505 2.664883 11 12 13 14 11 H 0.000000 12 H 2.475234 0.000000 13 H 3.613378 2.989545 0.000000 14 H 2.438458 2.761075 1.772675 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9897384 1.3144265 1.1906865 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 322.4902743503 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.72D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.001389 -0.003084 0.006403 Rot= 0.999996 -0.000436 0.002061 -0.001685 Ang= -0.31 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04619309 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000766414 0.002653110 -0.000720301 2 6 -0.000809324 -0.003721011 -0.000118673 3 6 -0.000652879 0.001140688 0.003091413 4 35 0.000668381 -0.000246524 -0.002177896 5 6 -0.000046643 -0.000115750 0.000045949 6 1 -0.000016462 0.000025584 -0.000014484 7 1 0.000014956 0.000034674 -0.000022607 8 1 0.000047454 0.000028976 0.000008077 9 1 0.000048177 0.000008820 0.000042851 10 1 0.000032495 0.000079949 -0.000033355 11 1 0.000033102 0.000021438 0.000029794 12 1 0.000076908 -0.000040048 -0.000104618 13 1 -0.000095835 0.000122147 -0.000050564 14 1 -0.000066745 0.000007947 0.000024415 ------------------------------------------------------------------- Cartesian Forces: Max 0.003721011 RMS 0.000967134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002968345 RMS 0.000612023 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 29 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.52D-04 DEPred=-2.52D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 1.0163D+00 5.0681D-01 Trust test= 9.99D-01 RLast= 1.69D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00263 0.00320 0.01406 0.04086 0.04199 Eigenvalues --- 0.04739 0.04936 0.05103 0.05459 0.05473 Eigenvalues --- 0.05577 0.11515 0.12147 0.12544 0.12705 Eigenvalues --- 0.14232 0.14587 0.15309 0.16087 0.17400 Eigenvalues --- 0.17691 0.18495 0.20696 0.27602 0.28771 Eigenvalues --- 0.30811 0.33884 0.34106 0.34182 0.34413 Eigenvalues --- 0.34639 0.34791 0.34937 0.35283 0.35523 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.68636396D-06 EMin= 2.62752509D-03 Quartic linear search produced a step of 0.02971. Iteration 1 RMS(Cart)= 0.00214664 RMS(Int)= 0.00000400 Iteration 2 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000249 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89609 0.00001 0.00001 0.00007 0.00008 2.89617 R2 2.06400 0.00003 -0.00000 0.00007 0.00007 2.06407 R3 2.06486 0.00004 -0.00000 0.00012 0.00012 2.06498 R4 2.06748 -0.00002 0.00000 -0.00005 -0.00005 2.06743 R5 2.90193 -0.00002 0.00009 0.00013 0.00021 2.90214 R6 2.90373 0.00001 -0.00002 -0.00001 -0.00003 2.90370 R7 2.06334 -0.00007 -0.00000 -0.00015 -0.00016 2.06318 R8 3.76372 0.00003 -0.00002 0.00040 0.00038 3.76410 R9 2.05403 -0.00009 0.00000 -0.00031 -0.00031 2.05372 R10 2.05261 0.00002 -0.00000 -0.00002 -0.00002 2.05258 R11 2.06464 -0.00006 0.00001 -0.00014 -0.00013 2.06450 R12 2.06822 -0.00007 0.00001 -0.00022 -0.00021 2.06801 R13 2.06461 0.00004 -0.00000 0.00008 0.00007 2.06468 A1 1.93692 0.00001 -0.00001 0.00014 0.00013 1.93705 A2 1.94383 -0.00001 0.00000 -0.00038 -0.00037 1.94346 A3 1.93306 -0.00001 0.00002 0.00015 0.00018 1.93324 A4 1.88151 -0.00001 0.00001 -0.00021 -0.00020 1.88131 A5 1.88046 0.00003 -0.00002 0.00045 0.00044 1.88089 A6 1.88567 -0.00000 -0.00000 -0.00016 -0.00016 1.88551 A7 1.93964 -0.00036 -0.00022 -0.00031 -0.00054 1.93909 A8 1.93123 0.00133 0.00077 0.00028 0.00105 1.93228 A9 1.90041 -0.00093 -0.00062 -0.00015 -0.00078 1.89963 A10 1.91564 -0.00017 0.00011 -0.00078 -0.00067 1.91496 A11 1.89306 0.00007 0.00001 0.00015 0.00016 1.89322 A12 1.88249 0.00004 -0.00006 0.00086 0.00081 1.88329 A13 1.97571 -0.00014 0.00005 -0.00070 -0.00065 1.97506 A14 1.97334 -0.00067 -0.00034 -0.00053 -0.00087 1.97247 A15 1.96168 0.00056 0.00041 -0.00023 0.00018 1.96185 A16 1.83212 -0.00097 -0.00073 0.00029 -0.00044 1.83167 A17 1.80104 0.00118 0.00071 -0.00001 0.00069 1.80174 A18 1.90795 0.00012 -0.00006 0.00130 0.00124 1.90919 A19 1.93036 0.00004 0.00000 0.00044 0.00044 1.93080 A20 1.94151 -0.00008 0.00002 -0.00054 -0.00052 1.94099 A21 1.94435 -0.00004 -0.00000 -0.00042 -0.00042 1.94393 A22 1.87702 0.00003 -0.00001 0.00028 0.00027 1.87729 A23 1.88376 0.00001 -0.00001 0.00000 -0.00001 1.88375 A24 1.88429 0.00005 -0.00000 0.00027 0.00027 1.88456 D1 -3.09078 0.00040 0.00033 -0.00365 -0.00332 -3.09410 D2 1.05948 -0.00006 -0.00019 -0.00263 -0.00282 1.05666 D3 -1.00663 -0.00033 -0.00020 -0.00375 -0.00395 -1.01058 D4 -0.99445 0.00039 0.00033 -0.00407 -0.00374 -0.99819 D5 -3.12738 -0.00007 -0.00019 -0.00305 -0.00324 -3.13061 D6 1.08970 -0.00034 -0.00020 -0.00417 -0.00437 1.08533 D7 1.10454 0.00037 0.00035 -0.00441 -0.00407 1.10047 D8 -1.02839 -0.00009 -0.00017 -0.00339 -0.00357 -1.03195 D9 -3.09450 -0.00036 -0.00019 -0.00452 -0.00470 -3.09919 D10 1.75929 -0.00297 -0.00000 0.00000 0.00000 1.75929 D11 -0.32131 -0.00110 0.00118 0.00051 0.00169 -0.31962 D12 -2.49174 -0.00117 0.00120 -0.00064 0.00057 -2.49117 D13 -2.38195 -0.00164 0.00090 -0.00040 0.00050 -2.38145 D14 1.82064 0.00023 0.00208 0.00011 0.00219 1.82283 D15 -0.34979 0.00016 0.00211 -0.00104 0.00107 -0.34872 D16 -0.32924 -0.00165 0.00090 0.00028 0.00118 -0.32806 D17 -2.40984 0.00022 0.00208 0.00079 0.00287 -2.40696 D18 1.70292 0.00015 0.00210 -0.00035 0.00175 1.70467 D19 -0.98239 0.00021 0.00014 -0.00387 -0.00372 -0.98612 D20 1.10237 0.00023 0.00015 -0.00358 -0.00343 1.09893 D21 -3.07750 0.00020 0.00015 -0.00389 -0.00373 -3.08123 D22 -3.12931 -0.00012 -0.00016 -0.00312 -0.00328 -3.13259 D23 -1.04455 -0.00010 -0.00015 -0.00284 -0.00299 -1.04754 D24 1.05878 -0.00013 -0.00015 -0.00314 -0.00329 1.05548 D25 1.09459 -0.00013 -0.00020 -0.00337 -0.00357 1.09102 D26 -3.10384 -0.00011 -0.00019 -0.00308 -0.00327 -3.10711 D27 -1.00051 -0.00014 -0.00019 -0.00339 -0.00357 -1.00409 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.008589 0.001800 NO RMS Displacement 0.002147 0.001200 NO Predicted change in Energy=-1.036045D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053603 -0.314332 -0.101406 2 6 0 0.085562 0.041829 1.382710 3 6 0 1.516520 -0.210317 1.880007 4 35 0 2.608220 1.451365 2.000746 5 6 0 -0.908180 -0.766715 2.231110 6 1 0 -1.058651 -0.089313 -0.465103 7 1 0 0.656463 0.247050 -0.713564 8 1 0 0.128966 -1.380830 -0.263154 9 1 0 -1.931291 -0.605146 1.883735 10 1 0 -0.702949 -1.839668 2.166025 11 1 0 -0.860700 -0.477543 3.283659 12 1 0 -0.144823 1.100896 1.514253 13 1 0 2.082532 -0.870857 1.228537 14 1 0 1.540042 -0.597512 2.894559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532586 0.000000 3 C 2.530238 1.535748 0.000000 4 Br 3.823876 2.955091 1.991877 0.000000 5 C 2.524992 1.536570 2.512373 4.163894 0.000000 6 H 1.092260 2.177346 3.485067 4.679748 2.784076 7 H 1.092740 2.182295 2.770468 3.553478 3.485245 8 H 1.094034 2.175940 2.808656 4.392411 2.770227 9 H 2.747922 2.176534 3.470347 4.984987 1.092489 10 H 2.808834 2.185261 2.768146 4.671408 1.094342 11 H 3.483779 2.186039 2.773594 4.171326 1.092582 12 H 2.149779 1.091789 2.147816 2.817579 2.141160 13 H 2.577118 2.201058 1.086782 2.503071 3.156003 14 H 3.405247 2.193161 1.086181 2.477459 2.542161 6 7 8 9 10 6 H 0.000000 7 H 1.765358 0.000000 8 H 1.766135 1.769496 0.000000 9 H 2.558247 3.764130 3.074976 0.000000 10 H 3.180111 3.807155 2.608357 1.764244 0.000000 11 H 3.774006 4.336428 3.791471 1.766985 1.769004 12 H 2.483854 2.516800 3.064817 2.497713 3.063205 13 H 3.653253 2.656153 2.510306 4.075619 3.094573 14 H 4.277710 3.809534 3.546248 3.615519 2.665468 11 12 13 14 11 H 0.000000 12 H 2.476842 0.000000 13 H 3.611210 2.988403 0.000000 14 H 2.435027 2.761993 1.773314 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9851540 1.3150209 1.1910964 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 322.5085363439 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.72D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000399 -0.000782 -0.000082 Rot= 1.000000 0.000062 0.000084 -0.000010 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04619420 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000731436 0.002665895 -0.000707617 2 6 -0.000713943 -0.003753980 -0.000119531 3 6 -0.000724123 0.001374837 0.002944363 4 35 0.000673604 -0.000293658 -0.002119420 5 6 -0.000024801 -0.000009433 -0.000011605 6 1 -0.000002519 -0.000000903 -0.000002018 7 1 0.000004324 0.000006591 0.000001736 8 1 -0.000002698 0.000008160 0.000004384 9 1 0.000013544 0.000000826 0.000004593 10 1 0.000015935 0.000006890 0.000002358 11 1 0.000007996 -0.000000053 0.000006357 12 1 0.000029546 -0.000017099 -0.000004292 13 1 -0.000000216 0.000007695 0.000000771 14 1 -0.000008087 0.000004233 -0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.003753980 RMS 0.000962113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002871574 RMS 0.000590083 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 29 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.10D-06 DEPred=-1.04D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-02 DXNew= 1.0163D+00 4.8932D-02 Trust test= 1.06D+00 RLast= 1.63D-02 DXMaxT set to 6.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00272 0.00320 0.01417 0.04076 0.04099 Eigenvalues --- 0.04717 0.04857 0.05077 0.05426 0.05475 Eigenvalues --- 0.05572 0.11369 0.12127 0.12533 0.12679 Eigenvalues --- 0.14155 0.14506 0.15242 0.16087 0.17339 Eigenvalues --- 0.17700 0.18497 0.20401 0.27621 0.28973 Eigenvalues --- 0.30906 0.33878 0.33986 0.34150 0.34412 Eigenvalues --- 0.34588 0.34774 0.34919 0.35279 0.35532 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.14736965D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99142 0.00858 Iteration 1 RMS(Cart)= 0.00015059 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89617 -0.00001 -0.00000 -0.00002 -0.00002 2.89615 R2 2.06407 0.00000 -0.00000 0.00001 0.00001 2.06408 R3 2.06498 0.00001 -0.00000 0.00002 0.00002 2.06499 R4 2.06743 -0.00001 0.00000 -0.00003 -0.00003 2.06740 R5 2.90214 0.00003 -0.00000 0.00019 0.00018 2.90233 R6 2.90370 -0.00001 0.00000 -0.00003 -0.00003 2.90366 R7 2.06318 -0.00002 0.00000 -0.00008 -0.00007 2.06311 R8 3.76410 -0.00000 -0.00000 -0.00000 -0.00001 3.76410 R9 2.05372 -0.00001 0.00000 -0.00003 -0.00003 2.05369 R10 2.05258 -0.00000 0.00000 -0.00001 -0.00001 2.05258 R11 2.06450 -0.00001 0.00000 -0.00004 -0.00004 2.06446 R12 2.06801 -0.00000 0.00000 -0.00002 -0.00001 2.06799 R13 2.06468 0.00001 -0.00000 0.00002 0.00002 2.06470 A1 1.93705 0.00000 -0.00000 0.00004 0.00004 1.93709 A2 1.94346 -0.00001 0.00000 -0.00008 -0.00007 1.94338 A3 1.93324 -0.00000 -0.00000 -0.00001 -0.00001 1.93323 A4 1.88131 0.00000 0.00000 0.00000 0.00000 1.88131 A5 1.88089 -0.00000 -0.00000 0.00002 0.00001 1.88091 A6 1.88551 0.00001 0.00000 0.00003 0.00003 1.88555 A7 1.93909 -0.00032 0.00000 -0.00013 -0.00013 1.93896 A8 1.93228 0.00118 -0.00001 0.00010 0.00009 1.93237 A9 1.89963 -0.00086 0.00001 0.00005 0.00006 1.89969 A10 1.91496 -0.00005 0.00001 -0.00013 -0.00012 1.91484 A11 1.89322 0.00002 -0.00000 -0.00014 -0.00014 1.89308 A12 1.88329 0.00001 -0.00001 0.00025 0.00025 1.88354 A13 1.97506 -0.00003 0.00001 -0.00015 -0.00014 1.97491 A14 1.97247 -0.00056 0.00001 0.00003 0.00003 1.97250 A15 1.96185 0.00057 -0.00000 -0.00006 -0.00007 1.96179 A16 1.83167 -0.00103 0.00000 -0.00001 -0.00001 1.83167 A17 1.80174 0.00109 -0.00001 0.00008 0.00007 1.80181 A18 1.90919 0.00001 -0.00001 0.00013 0.00012 1.90932 A19 1.93080 0.00000 -0.00000 0.00010 0.00010 1.93089 A20 1.94099 -0.00002 0.00000 -0.00016 -0.00015 1.94083 A21 1.94393 -0.00000 0.00000 -0.00007 -0.00006 1.94387 A22 1.87729 0.00001 -0.00000 0.00011 0.00010 1.87739 A23 1.88375 0.00000 0.00000 0.00006 0.00006 1.88381 A24 1.88456 0.00000 -0.00000 -0.00003 -0.00004 1.88452 D1 -3.09410 0.00042 0.00003 -0.00009 -0.00006 -3.09416 D2 1.05666 -0.00012 0.00002 0.00010 0.00012 1.05678 D3 -1.01058 -0.00030 0.00003 -0.00030 -0.00027 -1.01085 D4 -0.99819 0.00042 0.00003 -0.00011 -0.00008 -0.99826 D5 -3.13061 -0.00012 0.00003 0.00007 0.00010 -3.13051 D6 1.08533 -0.00030 0.00004 -0.00033 -0.00029 1.08504 D7 1.10047 0.00042 0.00003 -0.00013 -0.00009 1.10038 D8 -1.03195 -0.00012 0.00003 0.00006 0.00009 -1.03186 D9 -3.09919 -0.00031 0.00004 -0.00034 -0.00030 -3.09950 D10 1.75929 -0.00287 -0.00000 0.00000 -0.00000 1.75929 D11 -0.31962 -0.00109 -0.00001 0.00010 0.00009 -0.31953 D12 -2.49117 -0.00111 -0.00000 -0.00004 -0.00005 -2.49122 D13 -2.38145 -0.00163 -0.00000 -0.00005 -0.00006 -2.38150 D14 1.82283 0.00015 -0.00002 0.00005 0.00003 1.82286 D15 -0.34872 0.00013 -0.00001 -0.00009 -0.00010 -0.34882 D16 -0.32806 -0.00162 -0.00001 0.00010 0.00009 -0.32797 D17 -2.40696 0.00015 -0.00002 0.00020 0.00018 -2.40679 D18 1.70467 0.00013 -0.00002 0.00006 0.00004 1.70472 D19 -0.98612 0.00024 0.00003 0.00007 0.00010 -0.98602 D20 1.09893 0.00024 0.00003 0.00016 0.00019 1.09913 D21 -3.08123 0.00023 0.00003 -0.00003 -0.00000 -3.08123 D22 -3.13259 -0.00012 0.00003 0.00025 0.00028 -3.13231 D23 -1.04754 -0.00011 0.00003 0.00035 0.00037 -1.04717 D24 1.05548 -0.00012 0.00003 0.00015 0.00018 1.05567 D25 1.09102 -0.00012 0.00003 0.00035 0.00038 1.09140 D26 -3.10711 -0.00011 0.00003 0.00044 0.00047 -3.10664 D27 -1.00409 -0.00012 0.00003 0.00024 0.00028 -1.00381 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000594 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-2.581176D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5326 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0923 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0927 -DE/DX = 0.0 ! ! R4 R(1,8) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5357 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5366 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0918 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9919 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0868 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0862 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0925 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0943 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0926 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.985 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.3518 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.7665 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.7911 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.7672 -DE/DX = 0.0 ! ! A6 A(7,1,8) 108.032 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.1018 -DE/DX = -0.0003 ! ! A8 A(1,2,5) 110.7117 -DE/DX = 0.0012 ! ! A9 A(1,2,12) 108.8408 -DE/DX = -0.0009 ! ! A10 A(3,2,5) 109.7194 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.4736 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.9048 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.1624 -DE/DX = 0.0 ! ! A14 A(2,3,13) 113.0141 -DE/DX = -0.0006 ! ! A15 A(2,3,14) 112.4059 -DE/DX = 0.0006 ! ! A16 A(4,3,13) 104.9472 -DE/DX = -0.001 ! ! A17 A(4,3,14) 103.2319 -DE/DX = 0.0011 ! ! A18 A(13,3,14) 109.3888 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.6266 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.2103 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.3789 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.5608 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.931 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9773 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -177.279 -DE/DX = 0.0004 ! ! D2 D(6,1,2,5) 60.542 -DE/DX = -0.0001 ! ! D3 D(6,1,2,12) -57.9022 -DE/DX = -0.0003 ! ! D4 D(7,1,2,3) -57.1919 -DE/DX = 0.0004 ! ! D5 D(7,1,2,5) -179.371 -DE/DX = -0.0001 ! ! D6 D(7,1,2,12) 62.1848 -DE/DX = -0.0003 ! ! D7 D(8,1,2,3) 63.0525 -DE/DX = 0.0004 ! ! D8 D(8,1,2,5) -59.1265 -DE/DX = -0.0001 ! ! D9 D(8,1,2,12) -177.5707 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) 100.7998 -DE/DX = -0.0029 ! ! D11 D(1,2,3,13) -18.3128 -DE/DX = -0.0011 ! ! D12 D(1,2,3,14) -142.7333 -DE/DX = -0.0011 ! ! D13 D(5,2,3,4) -136.4468 -DE/DX = -0.0016 ! ! D14 D(5,2,3,13) 104.4406 -DE/DX = 0.0002 ! ! D15 D(5,2,3,14) -19.98 -DE/DX = 0.0001 ! ! D16 D(12,2,3,4) -18.7962 -DE/DX = -0.0016 ! ! D17 D(12,2,3,13) -137.9088 -DE/DX = 0.0002 ! ! D18 D(12,2,3,14) 97.6706 -DE/DX = 0.0001 ! ! D19 D(1,2,5,9) -56.5003 -DE/DX = 0.0002 ! ! D20 D(1,2,5,10) 62.9643 -DE/DX = 0.0002 ! ! D21 D(1,2,5,11) -176.5413 -DE/DX = 0.0002 ! ! D22 D(3,2,5,9) -179.4843 -DE/DX = -0.0001 ! ! D23 D(3,2,5,10) -60.0196 -DE/DX = -0.0001 ! ! D24 D(3,2,5,11) 60.4748 -DE/DX = -0.0001 ! ! D25 D(12,2,5,9) 62.5111 -DE/DX = -0.0001 ! ! D26 D(12,2,5,10) -178.0243 -DE/DX = -0.0001 ! ! D27 D(12,2,5,11) -57.5299 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00847054 RMS(Int)= 0.00623375 Iteration 2 RMS(Cart)= 0.00006920 RMS(Int)= 0.00623352 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00623352 Iteration 1 RMS(Cart)= 0.00533077 RMS(Int)= 0.00392605 Iteration 2 RMS(Cart)= 0.00335581 RMS(Int)= 0.00435968 Iteration 3 RMS(Cart)= 0.00211273 RMS(Int)= 0.00499585 Iteration 4 RMS(Cart)= 0.00133020 RMS(Int)= 0.00549271 Iteration 5 RMS(Cart)= 0.00083755 RMS(Int)= 0.00583368 Iteration 6 RMS(Cart)= 0.00052737 RMS(Int)= 0.00605755 Iteration 7 RMS(Cart)= 0.00033207 RMS(Int)= 0.00620173 Iteration 8 RMS(Cart)= 0.00020910 RMS(Int)= 0.00629370 Iteration 9 RMS(Cart)= 0.00013166 RMS(Int)= 0.00635206 Iteration 10 RMS(Cart)= 0.00008291 RMS(Int)= 0.00638898 Iteration 11 RMS(Cart)= 0.00005220 RMS(Int)= 0.00641229 Iteration 12 RMS(Cart)= 0.00003287 RMS(Int)= 0.00642700 Iteration 13 RMS(Cart)= 0.00002070 RMS(Int)= 0.00643627 Iteration 14 RMS(Cart)= 0.00001303 RMS(Int)= 0.00644212 Iteration 15 RMS(Cart)= 0.00000821 RMS(Int)= 0.00644580 Iteration 16 RMS(Cart)= 0.00000517 RMS(Int)= 0.00644811 Iteration 17 RMS(Cart)= 0.00000325 RMS(Int)= 0.00644957 Iteration 18 RMS(Cart)= 0.00000205 RMS(Int)= 0.00645049 Iteration 19 RMS(Cart)= 0.00000129 RMS(Int)= 0.00645107 Iteration 20 RMS(Cart)= 0.00000081 RMS(Int)= 0.00645144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066789 -0.325268 -0.099408 2 6 0 0.095071 0.052629 1.377032 3 6 0 1.526112 -0.207063 1.870498 4 35 0 2.602752 1.457675 2.064297 5 6 0 -0.900327 -0.759603 2.219921 6 1 0 -1.076064 -0.101607 -0.452101 7 1 0 0.636651 0.223950 -0.730026 8 1 0 0.109269 -1.394821 -0.247604 9 1 0 -1.923000 -0.594634 1.872921 10 1 0 -0.696328 -1.832385 2.148536 11 1 0 -0.853036 -0.476810 3.274222 12 1 0 -0.131708 1.111346 1.517079 13 1 0 2.099199 -0.865624 1.223244 14 1 0 1.536307 -0.598878 2.883502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532605 0.000000 3 C 2.536106 1.535847 0.000000 4 Br 3.871298 2.955496 1.992000 0.000000 5 C 2.502542 1.536554 2.512967 4.148747 0.000000 6 H 1.092270 2.177401 3.489543 4.722003 2.757453 7 H 1.092770 2.182282 2.782020 3.632612 3.468698 8 H 1.094030 2.175949 2.811507 4.438364 2.740705 9 H 2.721793 2.176571 3.470819 4.973030 1.092467 10 H 2.778663 2.185133 2.767348 4.659991 1.094336 11 H 3.467352 2.185988 2.775527 4.141090 1.092593 12 H 2.163586 1.091753 2.147434 2.810100 2.141311 13 H 2.594782 2.209834 1.086770 2.521637 3.162556 14 H 3.397430 2.184279 1.086186 2.457197 2.530485 6 7 8 9 10 6 H 0.000000 7 H 1.765396 0.000000 8 H 1.766137 1.769543 0.000000 9 H 2.523114 3.741286 3.044182 0.000000 10 H 3.146920 3.780405 2.565528 1.764289 0.000000 11 H 3.751800 4.329461 3.764577 1.767017 1.768986 12 H 2.498146 2.535218 3.074581 2.499143 3.063182 13 H 3.670531 2.672355 2.530467 4.083331 3.099316 14 H 4.265913 3.813661 3.531825 3.603900 2.654500 11 12 13 14 11 H 0.000000 12 H 2.475905 0.000000 13 H 3.615713 2.995279 0.000000 14 H 2.424154 2.752136 1.773262 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0473852 1.3052762 1.1859986 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 322.2176775365 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.58D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.031267 0.033229 0.019629 Rot= 0.999973 -0.005148 0.004977 -0.001325 Ang= -0.83 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) = -2732.04548011 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002499723 0.005132656 -0.001823034 2 6 -0.002295715 -0.007004849 -0.000794104 3 6 -0.002014137 0.001833702 0.006691709 4 35 0.001318245 -0.000271789 -0.003666380 5 6 0.000112447 0.000668595 0.002329841 6 1 0.000091987 0.000024082 0.000061959 7 1 -0.000026679 -0.000114343 -0.000492508 8 1 0.000067982 0.000165927 0.000265102 9 1 0.000082147 0.000077995 0.000019946 10 1 0.000099090 0.000116937 -0.000025666 11 1 -0.000228625 -0.000180950 0.000256734 12 1 -0.000083312 -0.000180349 -0.001507643 13 1 0.000338216 0.001314663 -0.000783728 14 1 0.000038630 -0.001582279 -0.000532227 ------------------------------------------------------------------- Cartesian Forces: Max 0.007004849 RMS 0.002025685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005548269 RMS 0.001273784 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 30 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00272 0.00320 0.01419 0.04090 0.04099 Eigenvalues --- 0.04701 0.04883 0.05079 0.05425 0.05481 Eigenvalues --- 0.05573 0.11385 0.12126 0.12545 0.12679 Eigenvalues --- 0.14154 0.14509 0.15239 0.16089 0.17323 Eigenvalues --- 0.17692 0.18476 0.20430 0.27603 0.28969 Eigenvalues --- 0.30892 0.33877 0.33986 0.34149 0.34412 Eigenvalues --- 0.34587 0.34774 0.34919 0.35279 0.35532 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.00109994D-04 EMin= 2.72410844D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02451147 RMS(Int)= 0.00047751 Iteration 2 RMS(Cart)= 0.00048222 RMS(Int)= 0.00007967 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00007967 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89620 0.00035 0.00000 0.00022 0.00022 2.89642 R2 2.06409 -0.00010 0.00000 0.00005 0.00005 2.06414 R3 2.06504 0.00021 0.00000 0.00010 0.00010 2.06514 R4 2.06742 -0.00019 0.00000 -0.00014 -0.00014 2.06728 R5 2.90233 0.00003 0.00000 0.00448 0.00448 2.90681 R6 2.90367 0.00101 0.00000 -0.00103 -0.00103 2.90263 R7 2.06311 -0.00035 0.00000 -0.00075 -0.00075 2.06236 R8 3.76433 0.00013 0.00000 -0.00062 -0.00062 3.76372 R9 2.05370 -0.00015 0.00000 -0.00031 -0.00031 2.05339 R10 2.05259 0.00007 0.00000 -0.00014 -0.00014 2.05245 R11 2.06446 -0.00007 0.00000 -0.00022 -0.00022 2.06424 R12 2.06800 -0.00009 0.00000 -0.00004 -0.00004 2.06796 R13 2.06470 0.00019 0.00000 0.00013 0.00013 2.06483 A1 1.93710 -0.00011 0.00000 -0.00005 -0.00005 1.93705 A2 1.94338 0.00076 0.00000 -0.00053 -0.00053 1.94285 A3 1.93323 -0.00049 0.00000 0.00066 0.00066 1.93390 A4 1.88132 -0.00024 0.00000 0.00014 0.00014 1.88146 A5 1.88089 0.00020 0.00000 -0.00032 -0.00032 1.88056 A6 1.88555 -0.00013 0.00000 0.00010 0.00010 1.88565 A7 1.94576 -0.00158 0.00000 -0.00899 -0.00920 1.93656 A8 1.90678 0.00427 0.00000 0.02683 0.02689 1.93367 A9 1.91851 -0.00213 0.00000 -0.02029 -0.02037 1.89814 A10 1.91556 -0.00114 0.00000 0.00201 0.00200 1.91756 A11 1.89262 0.00104 0.00000 -0.00023 -0.00040 1.89222 A12 1.88355 -0.00047 0.00000 0.00065 0.00079 1.88434 A13 1.97529 0.00010 0.00000 0.00063 0.00040 1.97569 A14 1.98499 -0.00143 0.00000 -0.01147 -0.01156 1.97343 A15 1.94915 0.00140 0.00000 0.01320 0.01312 1.96227 A16 1.85392 -0.00210 0.00000 -0.02405 -0.02426 1.82966 A17 1.77793 0.00227 0.00000 0.02433 0.02412 1.80206 A18 1.90912 -0.00001 0.00000 -0.00054 -0.00048 1.90864 A19 1.93089 -0.00015 0.00000 0.00109 0.00109 1.93198 A20 1.94083 -0.00024 0.00000 -0.00108 -0.00108 1.93976 A21 1.94387 0.00054 0.00000 -0.00079 -0.00079 1.94307 A22 1.87739 0.00014 0.00000 0.00088 0.00088 1.87827 A23 1.88381 -0.00017 0.00000 0.00027 0.00027 1.88409 A24 1.88452 -0.00014 0.00000 -0.00031 -0.00032 1.88421 D1 -3.10350 0.00043 0.00000 0.00865 0.00857 -3.09493 D2 1.05950 0.00001 0.00000 -0.00614 -0.00619 1.05330 D3 -1.00424 -0.00072 0.00000 -0.01101 -0.01088 -1.01512 D4 -1.00760 0.00056 0.00000 0.00844 0.00836 -0.99924 D5 -3.12778 0.00014 0.00000 -0.00636 -0.00641 -3.13419 D6 1.09166 -0.00059 0.00000 -0.01122 -0.01109 1.08057 D7 1.09106 0.00057 0.00000 0.00865 0.00857 1.09963 D8 -1.02913 0.00015 0.00000 -0.00614 -0.00619 -1.03532 D9 -3.09287 -0.00057 0.00000 -0.01101 -0.01088 -3.10375 D10 1.82212 -0.00555 0.00000 0.00000 0.00001 1.82213 D11 -0.29570 -0.00172 0.00000 0.04046 0.04039 -0.25531 D12 -2.46682 -0.00172 0.00000 0.03954 0.03961 -2.42721 D13 -2.34598 -0.00198 0.00000 0.02925 0.02921 -2.31677 D14 1.81938 0.00184 0.00000 0.06971 0.06960 1.88898 D15 -0.35174 0.00184 0.00000 0.06879 0.06882 -0.28292 D16 -0.29230 -0.00259 0.00000 0.03103 0.03106 -0.26123 D17 -2.41011 0.00124 0.00000 0.07149 0.07145 -2.33866 D18 1.70195 0.00124 0.00000 0.07057 0.07067 1.77262 D19 -0.99134 0.00020 0.00000 0.00337 0.00339 -0.98796 D20 1.09380 0.00012 0.00000 0.00449 0.00451 1.09831 D21 -3.08655 0.00015 0.00000 0.00282 0.00284 -3.08372 D22 -3.12972 0.00013 0.00000 -0.00416 -0.00423 -3.13394 D23 -1.04457 0.00005 0.00000 -0.00304 -0.00311 -1.04768 D24 1.05826 0.00008 0.00000 -0.00471 -0.00478 1.05348 D25 1.09414 -0.00021 0.00000 -0.00538 -0.00532 1.08882 D26 -3.10391 -0.00029 0.00000 -0.00426 -0.00420 -3.10811 D27 -1.00107 -0.00026 0.00000 -0.00593 -0.00587 -1.00695 Item Value Threshold Converged? Maximum Force 0.002015 0.000450 NO RMS Force 0.000573 0.000300 NO Maximum Displacement 0.095647 0.001800 NO RMS Displacement 0.024521 0.001200 NO Predicted change in Energy=-2.574395D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057071 -0.328019 -0.103770 2 6 0 0.086524 0.041298 1.376844 3 6 0 1.521401 -0.211338 1.870220 4 35 0 2.584265 1.459799 2.080893 5 6 0 -0.908402 -0.753292 2.235952 6 1 0 -1.062758 -0.104717 -0.466874 7 1 0 0.652384 0.227247 -0.722333 8 1 0 0.123335 -1.396051 -0.257082 9 1 0 -1.932161 -0.589577 1.891939 10 1 0 -0.708008 -1.827647 2.179974 11 1 0 -0.854066 -0.454715 3.285623 12 1 0 -0.137571 1.102606 1.497098 13 1 0 2.103330 -0.827194 1.189929 14 1 0 1.546906 -0.649492 2.863703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532720 0.000000 3 C 2.530183 1.538219 0.000000 4 Br 3.865967 2.957455 1.991673 0.000000 5 C 2.525851 1.536008 2.516231 4.137697 0.000000 6 H 1.092298 2.177490 3.485865 4.715888 2.783836 7 H 1.092825 2.182044 2.769274 3.620694 3.485536 8 H 1.093958 2.176475 2.807766 4.436010 2.773598 9 H 2.750859 2.176790 3.474281 4.963239 1.092350 10 H 2.808574 2.183862 2.771041 4.653620 1.094317 11 H 3.484140 2.184989 2.775868 4.115684 1.092661 12 H 2.148474 1.091354 2.148920 2.806563 2.141131 13 H 2.567132 2.203797 1.086607 2.501090 3.189069 14 H 3.388507 2.195599 1.086111 2.477501 2.536412 6 7 8 9 10 6 H 0.000000 7 H 1.765551 0.000000 8 H 1.765892 1.769590 0.000000 9 H 2.560263 3.765831 3.081194 0.000000 10 H 3.178072 3.807446 2.610872 1.764747 0.000000 11 H 3.774557 4.335686 3.793703 1.767153 1.768822 12 H 2.484106 2.513196 3.064067 2.497985 3.062368 13 H 3.645694 2.621801 2.517503 4.102983 3.143997 14 H 4.266130 3.798486 3.510442 3.612730 2.634420 11 12 13 14 11 H 0.000000 12 H 2.477384 0.000000 13 H 3.643743 2.973234 0.000000 14 H 2.445530 2.788354 1.772767 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9506353 1.3114162 1.1892102 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 322.2571014940 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.78D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.003083 -0.004201 0.005759 Rot= 0.999997 -0.000424 0.002012 -0.001385 Ang= -0.28 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04574046 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000607154 0.002483047 -0.000695589 2 6 -0.000049999 -0.003682911 -0.000071217 3 6 -0.001031846 0.001232427 0.002726549 4 35 0.000669781 -0.000122509 -0.001882564 5 6 0.000145428 0.000087297 0.000141286 6 1 -0.000007720 0.000001564 0.000007806 7 1 -0.000034918 -0.000029394 -0.000011104 8 1 0.000027554 -0.000040677 -0.000031367 9 1 -0.000057523 0.000011918 -0.000004921 10 1 -0.000085521 -0.000016595 -0.000018954 11 1 -0.000041637 -0.000006243 -0.000021125 12 1 -0.000112892 0.000118854 -0.000052709 13 1 -0.000033944 0.000054314 -0.000070906 14 1 0.000006083 -0.000091091 -0.000015185 ------------------------------------------------------------------- Cartesian Forces: Max 0.003682911 RMS 0.000909345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002582220 RMS 0.000533661 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 30 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.60D-04 DEPred=-2.57D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 1.0163D+00 5.0464D-01 Trust test= 1.01D+00 RLast= 1.68D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00272 0.00320 0.01394 0.04087 0.04110 Eigenvalues --- 0.04701 0.04859 0.05081 0.05424 0.05477 Eigenvalues --- 0.05568 0.11375 0.12122 0.12558 0.12669 Eigenvalues --- 0.14160 0.14512 0.15254 0.16088 0.17331 Eigenvalues --- 0.17674 0.18516 0.20456 0.27593 0.28893 Eigenvalues --- 0.30935 0.33895 0.33996 0.34151 0.34412 Eigenvalues --- 0.34592 0.34774 0.34920 0.35276 0.35532 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.36451870D-06 EMin= 2.71929912D-03 Quartic linear search produced a step of 0.04473. Iteration 1 RMS(Cart)= 0.00241197 RMS(Int)= 0.00000536 Iteration 2 RMS(Cart)= 0.00000417 RMS(Int)= 0.00000375 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000375 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89642 0.00007 0.00001 0.00013 0.00014 2.89656 R2 2.06414 0.00000 0.00000 0.00002 0.00002 2.06416 R3 2.06514 -0.00003 0.00000 -0.00011 -0.00011 2.06503 R4 2.06728 0.00005 -0.00001 0.00014 0.00013 2.06741 R5 2.90681 -0.00030 0.00020 -0.00135 -0.00115 2.90567 R6 2.90263 0.00004 -0.00005 0.00007 0.00003 2.90266 R7 2.06236 0.00013 -0.00003 0.00051 0.00047 2.06283 R8 3.76372 0.00006 -0.00003 0.00028 0.00026 3.76397 R9 2.05339 -0.00000 -0.00001 0.00008 0.00006 2.05345 R10 2.05245 0.00002 -0.00001 0.00002 0.00002 2.05247 R11 2.06424 0.00006 -0.00001 0.00017 0.00016 2.06440 R12 2.06796 0.00000 -0.00000 0.00005 0.00005 2.06801 R13 2.06483 -0.00002 0.00001 -0.00009 -0.00008 2.06475 A1 1.93705 -0.00003 -0.00000 -0.00030 -0.00030 1.93675 A2 1.94285 0.00005 -0.00002 0.00007 0.00005 1.94290 A3 1.93390 0.00003 0.00003 0.00041 0.00044 1.93434 A4 1.88146 -0.00001 0.00001 -0.00002 -0.00001 1.88144 A5 1.88056 0.00000 -0.00001 -0.00002 -0.00003 1.88053 A6 1.88565 -0.00004 0.00000 -0.00016 -0.00016 1.88549 A7 1.93656 -0.00023 -0.00041 0.00121 0.00079 1.93735 A8 1.93367 0.00107 0.00120 -0.00028 0.00092 1.93459 A9 1.89814 -0.00082 -0.00091 -0.00075 -0.00166 1.89648 A10 1.91756 -0.00005 0.00009 0.00073 0.00082 1.91838 A11 1.89222 0.00004 -0.00002 0.00026 0.00024 1.89246 A12 1.88434 -0.00004 0.00004 -0.00125 -0.00121 1.88313 A13 1.97569 0.00007 0.00002 0.00043 0.00043 1.97612 A14 1.97343 -0.00063 -0.00052 -0.00054 -0.00106 1.97238 A15 1.96227 0.00055 0.00059 0.00032 0.00091 1.96318 A16 1.82966 -0.00093 -0.00109 -0.00017 -0.00126 1.82840 A17 1.80206 0.00095 0.00108 0.00007 0.00114 1.80320 A18 1.90864 0.00003 -0.00002 -0.00010 -0.00012 1.90852 A19 1.93198 -0.00002 0.00005 -0.00049 -0.00044 1.93154 A20 1.93976 0.00008 -0.00005 0.00085 0.00080 1.94055 A21 1.94307 0.00004 -0.00004 0.00029 0.00025 1.94332 A22 1.87827 -0.00005 0.00004 -0.00047 -0.00043 1.87784 A23 1.88409 -0.00003 0.00001 -0.00039 -0.00038 1.88371 A24 1.88421 -0.00002 -0.00001 0.00018 0.00017 1.88438 D1 -3.09493 0.00037 0.00038 -0.00226 -0.00188 -3.09681 D2 1.05330 -0.00015 -0.00028 -0.00383 -0.00411 1.04919 D3 -1.01512 -0.00024 -0.00049 -0.00168 -0.00216 -1.01728 D4 -0.99924 0.00037 0.00037 -0.00244 -0.00207 -1.00130 D5 -3.13419 -0.00015 -0.00029 -0.00401 -0.00430 -3.13849 D6 1.08057 -0.00024 -0.00050 -0.00185 -0.00234 1.07823 D7 1.09963 0.00037 0.00038 -0.00231 -0.00193 1.09770 D8 -1.03532 -0.00015 -0.00028 -0.00388 -0.00416 -1.03948 D9 -3.10375 -0.00024 -0.00049 -0.00173 -0.00221 -3.10596 D10 1.82213 -0.00258 0.00000 0.00000 -0.00000 1.82213 D11 -0.25531 -0.00096 0.00181 0.00030 0.00210 -0.25321 D12 -2.42721 -0.00094 0.00177 0.00060 0.00238 -2.42483 D13 -2.31677 -0.00142 0.00131 0.00096 0.00227 -2.31450 D14 1.88898 0.00020 0.00311 0.00126 0.00437 1.89335 D15 -0.28292 0.00022 0.00308 0.00157 0.00465 -0.27827 D16 -0.26123 -0.00147 0.00139 0.00002 0.00141 -0.25982 D17 -2.33866 0.00015 0.00320 0.00032 0.00352 -2.33515 D18 1.77262 0.00017 0.00316 0.00063 0.00379 1.77641 D19 -0.98796 0.00025 0.00015 -0.00294 -0.00279 -0.99075 D20 1.09831 0.00023 0.00020 -0.00331 -0.00311 1.09520 D21 -3.08372 0.00028 0.00013 -0.00231 -0.00218 -3.08590 D22 -3.13394 -0.00015 -0.00019 -0.00479 -0.00498 -3.13892 D23 -1.04768 -0.00017 -0.00014 -0.00515 -0.00530 -1.05298 D24 1.05348 -0.00012 -0.00021 -0.00415 -0.00437 1.04911 D25 1.08882 -0.00014 -0.00024 -0.00478 -0.00502 1.08380 D26 -3.10811 -0.00017 -0.00019 -0.00515 -0.00534 -3.11344 D27 -1.00695 -0.00011 -0.00026 -0.00415 -0.00441 -1.01136 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.008611 0.001800 NO RMS Displacement 0.002412 0.001200 NO Predicted change in Energy=-1.666375D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056393 -0.328929 -0.104070 2 6 0 0.087147 0.040012 1.376721 3 6 0 1.521415 -0.211191 1.870708 4 35 0 2.583270 1.460606 2.082515 5 6 0 -0.908724 -0.752685 2.236509 6 1 0 -1.062967 -0.107939 -0.466160 7 1 0 0.651062 0.228577 -0.722806 8 1 0 0.126675 -1.396415 -0.258535 9 1 0 -1.932484 -0.585089 1.894104 10 1 0 -0.712565 -1.827769 2.179059 11 1 0 -0.852300 -0.455418 3.286396 12 1 0 -0.137836 1.101547 1.495575 13 1 0 2.104109 -0.824743 1.188940 14 1 0 1.547700 -0.651658 2.863157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532796 0.000000 3 C 2.530432 1.537612 0.000000 4 Br 3.866705 2.957510 1.991809 0.000000 5 C 2.526726 1.536021 2.516467 4.137196 0.000000 6 H 1.092309 2.177352 3.485777 4.717110 2.782787 7 H 1.092767 2.182103 2.770781 3.622313 3.486166 8 H 1.094029 2.176912 2.807798 4.435983 2.776991 9 H 2.752823 2.176544 3.474157 4.961088 1.092434 10 H 2.808872 2.184466 2.774720 4.656743 1.094342 11 H 3.484928 2.185147 2.774589 4.113832 1.092618 12 H 2.147500 1.091604 2.148748 2.806749 2.140427 13 H 2.566218 2.202544 1.086640 2.500178 3.190573 14 H 3.388465 2.195703 1.086120 2.478601 2.537107 6 7 8 9 10 6 H 0.000000 7 H 1.765505 0.000000 8 H 1.765935 1.769499 0.000000 9 H 2.560191 3.766295 3.087432 0.000000 10 H 3.174552 3.809050 2.613858 1.764555 0.000000 11 H 3.774493 4.336087 3.796103 1.766943 1.768917 12 H 2.483370 2.511106 3.063769 2.494860 3.062410 13 H 3.644659 2.622137 2.516395 4.104726 3.149611 14 H 4.265625 3.799724 3.509834 3.613194 2.638185 11 12 13 14 11 H 0.000000 12 H 2.478233 0.000000 13 H 3.643635 2.971689 0.000000 14 H 2.444921 2.790167 1.772724 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9468307 1.3114044 1.1891164 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 322.2427463217 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.80D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000948 -0.000334 0.000509 Rot= 1.000000 0.000009 0.000216 -0.000161 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04574229 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000582682 0.002293525 -0.000628286 2 6 -0.000426919 -0.003216530 -0.000043879 3 6 -0.000715319 0.001062015 0.002474672 4 35 0.000604536 -0.000140682 -0.001798408 5 6 0.000020420 -0.000000864 0.000011431 6 1 0.000004543 0.000003338 0.000004818 7 1 0.000001398 -0.000007762 -0.000004989 8 1 0.000008421 -0.000014136 -0.000007705 9 1 -0.000018651 -0.000004727 0.000001058 10 1 -0.000017694 0.000004848 -0.000009601 11 1 -0.000002646 0.000013260 -0.000008924 12 1 -0.000023786 0.000010119 0.000002381 13 1 -0.000011929 0.000005218 0.000001391 14 1 -0.000005058 -0.000007622 0.000006041 ------------------------------------------------------------------- Cartesian Forces: Max 0.003216530 RMS 0.000815197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002434907 RMS 0.000500373 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 30 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.83D-06 DEPred=-1.67D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-02 DXNew= 1.0163D+00 5.5796D-02 Trust test= 1.10D+00 RLast= 1.86D-02 DXMaxT set to 6.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00275 0.00318 0.01382 0.03993 0.04093 Eigenvalues --- 0.04636 0.04789 0.05045 0.05425 0.05477 Eigenvalues --- 0.05569 0.11362 0.12124 0.12551 0.12668 Eigenvalues --- 0.14081 0.14513 0.15296 0.16097 0.17344 Eigenvalues --- 0.17747 0.18527 0.20214 0.27518 0.28673 Eigenvalues --- 0.30766 0.33846 0.33961 0.34150 0.34414 Eigenvalues --- 0.34583 0.34772 0.34923 0.35271 0.35512 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.73141709D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06013 -0.06013 Iteration 1 RMS(Cart)= 0.00021667 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89656 0.00001 0.00001 0.00002 0.00003 2.89660 R2 2.06416 -0.00001 0.00000 -0.00002 -0.00002 2.06414 R3 2.06503 0.00000 -0.00001 0.00001 -0.00000 2.06503 R4 2.06741 0.00002 0.00001 0.00005 0.00006 2.06747 R5 2.90567 -0.00005 -0.00007 -0.00018 -0.00025 2.90542 R6 2.90266 0.00000 0.00000 0.00001 0.00002 2.90268 R7 2.06283 0.00001 0.00003 0.00004 0.00006 2.06290 R8 3.76397 0.00001 0.00002 0.00005 0.00006 3.76404 R9 2.05345 -0.00001 0.00000 -0.00002 -0.00002 2.05343 R10 2.05247 0.00001 0.00000 0.00002 0.00002 2.05249 R11 2.06440 0.00002 0.00001 0.00005 0.00005 2.06446 R12 2.06801 -0.00001 0.00000 -0.00002 -0.00002 2.06799 R13 2.06475 -0.00001 -0.00000 -0.00002 -0.00002 2.06473 A1 1.93675 -0.00001 -0.00002 -0.00003 -0.00005 1.93670 A2 1.94290 0.00001 0.00000 0.00004 0.00005 1.94295 A3 1.93434 0.00001 0.00003 0.00003 0.00006 1.93440 A4 1.88144 -0.00000 -0.00000 0.00001 0.00001 1.88145 A5 1.88053 0.00000 -0.00000 0.00003 0.00003 1.88056 A6 1.88549 -0.00001 -0.00001 -0.00009 -0.00010 1.88540 A7 1.93735 -0.00026 0.00005 0.00014 0.00018 1.93753 A8 1.93459 0.00098 0.00006 -0.00005 0.00000 1.93460 A9 1.89648 -0.00074 -0.00010 -0.00008 -0.00018 1.89630 A10 1.91838 -0.00002 0.00005 0.00015 0.00020 1.91858 A11 1.89246 0.00001 0.00001 0.00006 0.00007 1.89253 A12 1.88313 -0.00000 -0.00007 -0.00023 -0.00030 1.88283 A13 1.97612 0.00001 0.00003 0.00006 0.00009 1.97621 A14 1.97238 -0.00050 -0.00006 -0.00001 -0.00007 1.97230 A15 1.96318 0.00048 0.00005 -0.00006 -0.00000 1.96317 A16 1.82840 -0.00088 -0.00008 0.00003 -0.00005 1.82835 A17 1.80320 0.00091 0.00007 -0.00001 0.00006 1.80326 A18 1.90852 0.00001 -0.00001 -0.00001 -0.00002 1.90850 A19 1.93154 0.00001 -0.00003 0.00002 -0.00001 1.93153 A20 1.94055 0.00001 0.00005 0.00009 0.00013 1.94069 A21 1.94332 -0.00001 0.00002 -0.00008 -0.00006 1.94326 A22 1.87784 -0.00001 -0.00003 -0.00011 -0.00013 1.87771 A23 1.88371 -0.00000 -0.00002 -0.00006 -0.00008 1.88363 A24 1.88438 0.00001 0.00001 0.00014 0.00015 1.88453 D1 -3.09681 0.00036 -0.00011 0.00036 0.00025 -3.09656 D2 1.04919 -0.00012 -0.00025 0.00011 -0.00014 1.04905 D3 -1.01728 -0.00024 -0.00013 0.00046 0.00033 -1.01695 D4 -1.00130 0.00036 -0.00012 0.00038 0.00026 -1.00105 D5 -3.13849 -0.00012 -0.00026 0.00013 -0.00013 -3.13861 D6 1.07823 -0.00024 -0.00014 0.00049 0.00035 1.07857 D7 1.09770 0.00036 -0.00012 0.00033 0.00021 1.09791 D8 -1.03948 -0.00012 -0.00025 0.00007 -0.00018 -1.03966 D9 -3.10596 -0.00024 -0.00013 0.00043 0.00030 -3.10566 D10 1.82213 -0.00243 -0.00000 0.00000 -0.00000 1.82212 D11 -0.25321 -0.00093 0.00013 -0.00008 0.00005 -0.25316 D12 -2.42483 -0.00093 0.00014 -0.00001 0.00013 -2.42470 D13 -2.31450 -0.00138 0.00014 0.00013 0.00027 -2.31424 D14 1.89335 0.00013 0.00026 0.00005 0.00032 1.89367 D15 -0.27827 0.00012 0.00028 0.00012 0.00040 -0.27787 D16 -0.25982 -0.00138 0.00009 -0.00002 0.00006 -0.25976 D17 -2.33515 0.00012 0.00021 -0.00010 0.00011 -2.33504 D18 1.77641 0.00012 0.00023 -0.00004 0.00019 1.77661 D19 -0.99075 0.00022 -0.00017 0.00005 -0.00012 -0.99086 D20 1.09520 0.00021 -0.00019 -0.00002 -0.00020 1.09499 D21 -3.08590 0.00022 -0.00013 0.00017 0.00003 -3.08587 D22 -3.13892 -0.00011 -0.00030 -0.00019 -0.00049 -3.13941 D23 -1.05298 -0.00011 -0.00032 -0.00026 -0.00058 -1.05355 D24 1.04911 -0.00010 -0.00026 -0.00008 -0.00034 1.04877 D25 1.08380 -0.00011 -0.00030 -0.00021 -0.00051 1.08328 D26 -3.11344 -0.00012 -0.00032 -0.00028 -0.00060 -3.11404 D27 -1.01136 -0.00011 -0.00027 -0.00010 -0.00036 -1.01172 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000901 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-4.663435D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5328 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0923 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0928 -DE/DX = 0.0 ! ! R4 R(1,8) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5376 -DE/DX = 0.0 ! ! R6 R(2,5) 1.536 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0916 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9918 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0866 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0861 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0924 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0943 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0926 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.9677 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.3199 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.8295 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.7987 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.7463 -DE/DX = 0.0 ! ! A6 A(7,1,8) 108.0307 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.0018 -DE/DX = -0.0003 ! ! A8 A(1,2,5) 110.8441 -DE/DX = 0.001 ! ! A9 A(1,2,12) 108.6601 -DE/DX = -0.0007 ! ! A10 A(3,2,5) 109.9151 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.4298 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.8957 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.2235 -DE/DX = 0.0 ! ! A14 A(2,3,13) 113.0088 -DE/DX = -0.0005 ! ! A15 A(2,3,14) 112.4817 -DE/DX = 0.0005 ! ! A16 A(4,3,13) 104.7595 -DE/DX = -0.0009 ! ! A17 A(4,3,14) 103.3157 -DE/DX = 0.0009 ! ! A18 A(13,3,14) 109.3501 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.6691 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.1856 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.3442 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.5923 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.9285 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9669 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -177.4342 -DE/DX = 0.0004 ! ! D2 D(6,1,2,5) 60.1143 -DE/DX = -0.0001 ! ! D3 D(6,1,2,12) -58.2859 -DE/DX = -0.0002 ! ! D4 D(7,1,2,3) -57.3705 -DE/DX = 0.0004 ! ! D5 D(7,1,2,5) -179.822 -DE/DX = -0.0001 ! ! D6 D(7,1,2,12) 61.7778 -DE/DX = -0.0002 ! ! D7 D(8,1,2,3) 62.8934 -DE/DX = 0.0004 ! ! D8 D(8,1,2,5) -59.5581 -DE/DX = -0.0001 ! ! D9 D(8,1,2,12) -177.9582 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) 104.4001 -DE/DX = -0.0024 ! ! D11 D(1,2,3,13) -14.5076 -DE/DX = -0.0009 ! ! D12 D(1,2,3,14) -138.9325 -DE/DX = -0.0009 ! ! D13 D(5,2,3,4) -132.6112 -DE/DX = -0.0014 ! ! D14 D(5,2,3,13) 108.4811 -DE/DX = 0.0001 ! ! D15 D(5,2,3,14) -15.9439 -DE/DX = 0.0001 ! ! D16 D(12,2,3,4) -14.8864 -DE/DX = -0.0014 ! ! D17 D(12,2,3,13) -133.7941 -DE/DX = 0.0001 ! ! D18 D(12,2,3,14) 101.781 -DE/DX = 0.0001 ! ! D19 D(1,2,5,9) -56.7657 -DE/DX = 0.0002 ! ! D20 D(1,2,5,10) 62.7502 -DE/DX = 0.0002 ! ! D21 D(1,2,5,11) -176.8091 -DE/DX = 0.0002 ! ! D22 D(3,2,5,9) -179.8471 -DE/DX = -0.0001 ! ! D23 D(3,2,5,10) -60.3312 -DE/DX = -0.0001 ! ! D24 D(3,2,5,11) 60.1095 -DE/DX = -0.0001 ! ! D25 D(12,2,5,9) 62.097 -DE/DX = -0.0001 ! ! D26 D(12,2,5,10) -178.3871 -DE/DX = -0.0001 ! ! D27 D(12,2,5,11) -57.9464 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00847055 RMS(Int)= 0.00623299 Iteration 2 RMS(Cart)= 0.00006886 RMS(Int)= 0.00623276 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00623276 Iteration 1 RMS(Cart)= 0.00532993 RMS(Int)= 0.00392533 Iteration 2 RMS(Cart)= 0.00335474 RMS(Int)= 0.00435891 Iteration 3 RMS(Cart)= 0.00211177 RMS(Int)= 0.00499493 Iteration 4 RMS(Cart)= 0.00132943 RMS(Int)= 0.00549161 Iteration 5 RMS(Cart)= 0.00083697 RMS(Int)= 0.00583242 Iteration 6 RMS(Cart)= 0.00052695 RMS(Int)= 0.00605616 Iteration 7 RMS(Cart)= 0.00033177 RMS(Int)= 0.00620024 Iteration 8 RMS(Cart)= 0.00020888 RMS(Int)= 0.00629214 Iteration 9 RMS(Cart)= 0.00013152 RMS(Int)= 0.00635044 Iteration 10 RMS(Cart)= 0.00008281 RMS(Int)= 0.00638733 Iteration 11 RMS(Cart)= 0.00005214 RMS(Int)= 0.00641062 Iteration 12 RMS(Cart)= 0.00003283 RMS(Int)= 0.00642531 Iteration 13 RMS(Cart)= 0.00002067 RMS(Int)= 0.00643457 Iteration 14 RMS(Cart)= 0.00001301 RMS(Int)= 0.00644040 Iteration 15 RMS(Cart)= 0.00000819 RMS(Int)= 0.00644407 Iteration 16 RMS(Cart)= 0.00000516 RMS(Int)= 0.00644639 Iteration 17 RMS(Cart)= 0.00000325 RMS(Int)= 0.00644785 Iteration 18 RMS(Cart)= 0.00000205 RMS(Int)= 0.00644876 Iteration 19 RMS(Cart)= 0.00000129 RMS(Int)= 0.00644934 Iteration 20 RMS(Cart)= 0.00000081 RMS(Int)= 0.00644971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069500 -0.339871 -0.101972 2 6 0 0.096898 0.050803 1.370881 3 6 0 1.531145 -0.206914 1.861156 4 35 0 2.576824 1.464362 2.146348 5 6 0 -0.900620 -0.745667 2.225272 6 1 0 -1.080409 -0.120396 -0.452718 7 1 0 0.630966 0.205433 -0.739295 8 1 0 0.107360 -1.410302 -0.242973 9 1 0 -1.923958 -0.574527 1.883269 10 1 0 -0.706128 -1.820687 2.161449 11 1 0 -0.844455 -0.454694 3.276925 12 1 0 -0.125465 1.111963 1.498058 13 1 0 2.121354 -0.818365 1.183991 14 1 0 1.544099 -0.652232 2.851724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532843 0.000000 3 C 2.536457 1.537482 0.000000 4 Br 3.913213 2.957961 1.991970 0.000000 5 C 2.504295 1.536031 2.517204 4.121053 0.000000 6 H 1.092304 2.177355 3.490231 4.758357 2.755888 7 H 1.092790 2.182196 2.782570 3.701109 3.469727 8 H 1.094067 2.177030 2.811168 4.480045 2.747726 9 H 2.726767 2.176566 3.474675 4.948063 1.092463 10 H 2.778702 2.184565 2.774856 4.644302 1.094334 11 H 3.468528 2.185104 2.776558 4.082417 1.092609 12 H 2.161261 1.091641 2.148403 2.801220 2.140210 13 H 2.585053 2.211063 1.086633 2.518815 3.197167 14 H 3.380177 2.186675 1.086141 2.458464 2.525435 6 7 8 9 10 6 H 0.000000 7 H 1.765530 0.000000 8 H 1.765968 1.769490 0.000000 9 H 2.524806 3.743503 3.057070 0.000000 10 H 3.140851 3.782498 2.571269 1.764485 0.000000 11 H 3.752022 4.329279 3.769459 1.766908 1.768999 12 H 2.497230 2.529769 3.073633 2.495439 3.062302 13 H 3.662958 2.639782 2.538265 4.112541 3.155111 14 H 4.253262 3.803264 3.495146 3.601578 2.627791 11 12 13 14 11 H 0.000000 12 H 2.477041 0.000000 13 H 3.648103 2.978758 0.000000 14 H 2.434134 2.780691 1.772613 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0159015 1.3019067 1.1841167 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 321.9786135436 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.64D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.030737 0.033264 0.019923 Rot= 0.999973 -0.005264 0.004951 -0.001185 Ang= -0.84 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) = -2732.04510516 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002407913 0.004691715 -0.001739537 2 6 -0.002153923 -0.006272851 -0.000713758 3 6 -0.001987360 0.001215141 0.006236987 4 35 0.001202039 -0.000057531 -0.003322775 5 6 0.000139268 0.000696238 0.002329586 6 1 0.000095123 0.000024773 0.000073707 7 1 -0.000029017 -0.000124927 -0.000489073 8 1 0.000071102 0.000160038 0.000263512 9 1 0.000081406 0.000081105 0.000020488 10 1 0.000098854 0.000120249 -0.000035505 11 1 -0.000231467 -0.000172826 0.000258575 12 1 -0.000090871 -0.000169813 -0.001528121 13 1 0.000317677 0.001369854 -0.000735728 14 1 0.000079258 -0.001561165 -0.000618357 ------------------------------------------------------------------- Cartesian Forces: Max 0.006272851 RMS 0.001866734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005084046 RMS 0.001191106 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 31 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00275 0.00318 0.01376 0.03997 0.04097 Eigenvalues --- 0.04624 0.04809 0.05046 0.05423 0.05482 Eigenvalues --- 0.05570 0.11378 0.12124 0.12563 0.12671 Eigenvalues --- 0.14078 0.14515 0.15295 0.16099 0.17327 Eigenvalues --- 0.17742 0.18507 0.20236 0.27505 0.28667 Eigenvalues --- 0.30754 0.33846 0.33960 0.34149 0.34414 Eigenvalues --- 0.34582 0.34773 0.34923 0.35271 0.35512 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.11888657D-04 EMin= 2.74855030D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02502895 RMS(Int)= 0.00050332 Iteration 2 RMS(Cart)= 0.00050955 RMS(Int)= 0.00008299 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00008299 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89665 0.00033 0.00000 0.00049 0.00049 2.89715 R2 2.06416 -0.00011 0.00000 -0.00012 -0.00012 2.06403 R3 2.06507 0.00020 0.00000 0.00004 0.00004 2.06512 R4 2.06749 -0.00018 0.00000 0.00037 0.00037 2.06786 R5 2.90542 -0.00003 0.00000 0.00183 0.00183 2.90725 R6 2.90268 0.00100 0.00000 -0.00086 -0.00086 2.90182 R7 2.06290 -0.00032 0.00000 -0.00001 -0.00001 2.06289 R8 3.76428 0.00011 0.00000 -0.00014 -0.00014 3.76414 R9 2.05344 -0.00014 0.00000 -0.00037 -0.00037 2.05307 R10 2.05251 0.00008 0.00000 0.00009 0.00009 2.05260 R11 2.06446 -0.00007 0.00000 0.00029 0.00029 2.06475 R12 2.06799 -0.00010 0.00000 -0.00018 -0.00018 2.06781 R13 2.06473 0.00019 0.00000 -0.00006 -0.00006 2.06467 A1 1.93670 -0.00013 0.00000 -0.00062 -0.00062 1.93609 A2 1.94295 0.00076 0.00000 0.00004 0.00004 1.94299 A3 1.93440 -0.00049 0.00000 0.00116 0.00116 1.93556 A4 1.88146 -0.00023 0.00000 0.00025 0.00025 1.88171 A5 1.88054 0.00020 0.00000 -0.00011 -0.00011 1.88042 A6 1.88540 -0.00013 0.00000 -0.00075 -0.00075 1.88465 A7 1.94437 -0.00157 0.00000 -0.00745 -0.00770 1.93667 A8 1.90902 0.00410 0.00000 0.02671 0.02676 1.93578 A9 1.91514 -0.00199 0.00000 -0.02189 -0.02193 1.89322 A10 1.91933 -0.00113 0.00000 0.00379 0.00375 1.92307 A11 1.89211 0.00104 0.00000 0.00063 0.00047 1.89257 A12 1.88280 -0.00047 0.00000 -0.00208 -0.00192 1.88088 A13 1.97656 0.00006 0.00000 0.00155 0.00131 1.97787 A14 1.98481 -0.00135 0.00000 -0.01229 -0.01237 1.97244 A15 1.95053 0.00133 0.00000 0.01344 0.01335 1.96388 A16 1.85064 -0.00192 0.00000 -0.02418 -0.02438 1.82626 A17 1.77947 0.00210 0.00000 0.02440 0.02417 1.80363 A18 1.90833 -0.00000 0.00000 -0.00088 -0.00081 1.90751 A19 1.93153 -0.00015 0.00000 0.00079 0.00079 1.93232 A20 1.94069 -0.00024 0.00000 0.00022 0.00022 1.94091 A21 1.94326 0.00054 0.00000 -0.00111 -0.00111 1.94215 A22 1.87770 0.00014 0.00000 -0.00036 -0.00036 1.87735 A23 1.88363 -0.00017 0.00000 -0.00055 -0.00055 1.88308 A24 1.88453 -0.00013 0.00000 0.00100 0.00100 1.88552 D1 -3.10586 0.00036 0.00000 0.00993 0.00986 -3.09600 D2 1.05178 0.00002 0.00000 -0.00808 -0.00814 1.04364 D3 -1.01038 -0.00067 0.00000 -0.00851 -0.00839 -1.01877 D4 -1.01034 0.00049 0.00000 0.00986 0.00979 -1.00054 D5 -3.13588 0.00016 0.00000 -0.00815 -0.00821 3.13910 D6 1.08514 -0.00054 0.00000 -0.00858 -0.00846 1.07669 D7 1.08862 0.00050 0.00000 0.00972 0.00965 1.09827 D8 -1.03691 0.00017 0.00000 -0.00830 -0.00836 -1.04527 D9 -3.09908 -0.00052 0.00000 -0.00873 -0.00860 -3.10768 D10 1.88495 -0.00508 0.00000 0.00000 0.00000 1.88495 D11 -0.22933 -0.00153 0.00000 0.04051 0.04045 -0.18889 D12 -2.40036 -0.00154 0.00000 0.04050 0.04059 -2.35977 D13 -2.27868 -0.00172 0.00000 0.03137 0.03132 -2.24736 D14 1.89021 0.00183 0.00000 0.07188 0.07177 1.96198 D15 -0.28081 0.00183 0.00000 0.07187 0.07191 -0.20890 D16 -0.22407 -0.00231 0.00000 0.03139 0.03141 -0.19266 D17 -2.33836 0.00123 0.00000 0.07189 0.07186 -2.26650 D18 1.77380 0.00123 0.00000 0.07189 0.07200 1.84580 D19 -0.99623 0.00015 0.00000 0.00179 0.00183 -0.99441 D20 1.08962 0.00007 0.00000 0.00201 0.00205 1.09167 D21 -3.09124 0.00010 0.00000 0.00268 0.00272 -3.08852 D22 -3.13678 0.00015 0.00000 -0.00893 -0.00902 3.13739 D23 -1.05092 0.00007 0.00000 -0.00871 -0.00879 -1.05972 D24 1.05140 0.00011 0.00000 -0.00804 -0.00813 1.04328 D25 1.08603 -0.00019 0.00000 -0.01060 -0.01055 1.07548 D26 -3.11130 -0.00027 0.00000 -0.01037 -0.01033 -3.12163 D27 -1.00898 -0.00024 0.00000 -0.00971 -0.00966 -1.01864 Item Value Threshold Converged? Maximum Force 0.002036 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.094401 0.001800 NO RMS Displacement 0.025049 0.001200 NO Predicted change in Energy=-2.632135D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059479 -0.343559 -0.106324 2 6 0 0.089869 0.037758 1.371074 3 6 0 1.526854 -0.210760 1.861113 4 35 0 2.557757 1.466388 2.164535 5 6 0 -0.908534 -0.739313 2.241330 6 1 0 -1.067126 -0.123922 -0.466033 7 1 0 0.646540 0.207669 -0.732363 8 1 0 0.121552 -1.412624 -0.253772 9 1 0 -1.932888 -0.565501 1.903251 10 1 0 -0.722567 -1.816471 2.191276 11 1 0 -0.844056 -0.433248 3.288178 12 1 0 -0.132292 1.101185 1.478001 13 1 0 2.125357 -0.776509 1.152548 14 1 0 1.557122 -0.702186 2.829302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533105 0.000000 3 C 2.530789 1.538449 0.000000 4 Br 3.909300 2.959904 1.991896 0.000000 5 C 2.527646 1.535576 2.520922 4.109281 0.000000 6 H 1.092238 2.177095 3.485955 4.752763 2.780948 7 H 1.092813 2.182476 2.770587 3.691767 3.486815 8 H 1.094264 2.178241 2.809286 4.480180 2.782078 9 H 2.756322 2.176852 3.478137 4.935863 1.092616 10 H 2.808581 2.184251 2.783381 4.640949 1.094239 11 H 3.485147 2.183885 2.776190 4.055062 1.092577 12 H 2.145384 1.091635 2.149591 2.800191 2.138377 13 H 2.558459 2.203178 1.086435 2.498334 3.223558 14 H 3.370446 2.196993 1.086189 2.479092 2.535064 6 7 8 9 10 6 H 0.000000 7 H 1.765655 0.000000 8 H 1.766001 1.769183 0.000000 9 H 2.560867 3.767984 3.096949 0.000000 10 H 3.169343 3.810415 2.617994 1.764302 0.000000 11 H 3.773532 4.335597 3.799604 1.766655 1.769537 12 H 2.480740 2.508119 3.063121 2.490146 3.061030 13 H 3.638355 2.590057 2.529351 4.132486 3.204864 14 H 4.252094 3.787143 3.474324 3.613368 2.616427 11 12 13 14 11 H 0.000000 12 H 2.477465 0.000000 13 H 3.673712 2.954426 0.000000 14 H 2.459381 2.816431 1.771981 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9192294 1.3078686 1.1870216 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 321.9973479650 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.86D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.001569 -0.004396 0.006319 Rot= 0.999996 -0.000498 0.002197 -0.001467 Ang= -0.31 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04537428 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000674376 0.001756751 -0.000581612 2 6 -0.000733601 -0.002447848 -0.000217179 3 6 -0.000605682 0.000615381 0.002346415 4 35 0.000468009 -0.000036608 -0.001521775 5 6 -0.000056253 0.000069110 0.000056981 6 1 -0.000041376 -0.000018039 -0.000016816 7 1 -0.000030625 0.000038701 0.000027767 8 1 -0.000031636 0.000082754 0.000030202 9 1 0.000107862 0.000044038 0.000000607 10 1 0.000064727 -0.000033822 0.000053901 11 1 0.000005338 -0.000085142 0.000059539 12 1 0.000138702 0.000007126 -0.000086889 13 1 0.000047870 0.000077661 -0.000084160 14 1 -0.000007710 -0.000070064 -0.000066980 ------------------------------------------------------------------- Cartesian Forces: Max 0.002447848 RMS 0.000678825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002051887 RMS 0.000424699 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 31 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.69D-04 DEPred=-2.63D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 1.0163D+00 5.1938D-01 Trust test= 1.02D+00 RLast= 1.73D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00274 0.00319 0.01368 0.03964 0.04092 Eigenvalues --- 0.04655 0.04778 0.05047 0.05423 0.05475 Eigenvalues --- 0.05568 0.11359 0.12125 0.12549 0.12656 Eigenvalues --- 0.14082 0.14511 0.15312 0.16101 0.17322 Eigenvalues --- 0.17641 0.18544 0.20167 0.27530 0.28658 Eigenvalues --- 0.30765 0.33840 0.33962 0.34148 0.34415 Eigenvalues --- 0.34576 0.34772 0.34924 0.35271 0.35514 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.54869873D-06 EMin= 2.74394205D-03 Quartic linear search produced a step of 0.05624. Iteration 1 RMS(Cart)= 0.00206312 RMS(Int)= 0.00000568 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000493 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000493 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89715 0.00000 0.00003 -0.00004 -0.00001 2.89713 R2 2.06403 0.00004 -0.00001 0.00015 0.00014 2.06418 R3 2.06512 -0.00002 0.00000 -0.00009 -0.00009 2.06503 R4 2.06786 -0.00009 0.00002 -0.00029 -0.00027 2.06759 R5 2.90725 0.00003 0.00010 0.00040 0.00051 2.90775 R6 2.90182 0.00002 -0.00005 -0.00012 -0.00017 2.90165 R7 2.06289 -0.00003 -0.00000 -0.00008 -0.00008 2.06281 R8 3.76414 -0.00002 -0.00001 0.00002 0.00001 3.76415 R9 2.05307 0.00004 -0.00002 0.00010 0.00008 2.05315 R10 2.05260 -0.00003 0.00001 -0.00012 -0.00011 2.05248 R11 2.06475 -0.00009 0.00002 -0.00031 -0.00030 2.06445 R12 2.06781 0.00004 -0.00001 0.00014 0.00013 2.06794 R13 2.06467 0.00003 -0.00000 0.00010 0.00010 2.06477 A1 1.93609 0.00002 -0.00003 0.00005 0.00001 1.93610 A2 1.94299 -0.00004 0.00000 -0.00053 -0.00053 1.94246 A3 1.93556 -0.00002 0.00007 0.00008 0.00015 1.93571 A4 1.88171 0.00000 0.00001 0.00000 0.00002 1.88172 A5 1.88042 -0.00001 -0.00001 -0.00012 -0.00013 1.88030 A6 1.88465 0.00004 -0.00004 0.00054 0.00050 1.88514 A7 1.93667 -0.00023 -0.00043 -0.00001 -0.00046 1.93621 A8 1.93578 0.00095 0.00151 0.00010 0.00161 1.93739 A9 1.89322 -0.00065 -0.00123 0.00038 -0.00086 1.89236 A10 1.92307 -0.00018 0.00021 -0.00081 -0.00060 1.92247 A11 1.89257 0.00002 0.00003 -0.00086 -0.00084 1.89173 A12 1.88088 0.00006 -0.00011 0.00124 0.00114 1.88201 A13 1.97787 -0.00010 0.00007 -0.00055 -0.00049 1.97738 A14 1.97244 -0.00042 -0.00070 0.00006 -0.00064 1.97180 A15 1.96388 0.00044 0.00075 0.00003 0.00078 1.96466 A16 1.82626 -0.00072 -0.00137 -0.00024 -0.00163 1.82463 A17 1.80363 0.00082 0.00136 0.00035 0.00169 1.80533 A18 1.90751 0.00001 -0.00005 0.00037 0.00033 1.90785 A19 1.93232 -0.00009 0.00004 -0.00019 -0.00014 1.93218 A20 1.94091 -0.00002 0.00001 -0.00025 -0.00024 1.94067 A21 1.94215 0.00010 -0.00006 0.00034 0.00028 1.94243 A22 1.87735 0.00007 -0.00002 0.00064 0.00062 1.87797 A23 1.88308 0.00001 -0.00003 0.00031 0.00028 1.88337 A24 1.88552 -0.00007 0.00006 -0.00085 -0.00080 1.88473 D1 -3.09600 0.00025 0.00055 -0.00399 -0.00344 -3.09944 D2 1.04364 -0.00003 -0.00046 -0.00301 -0.00347 1.04017 D3 -1.01877 -0.00026 -0.00047 -0.00481 -0.00528 -1.02405 D4 -1.00054 0.00024 0.00055 -0.00431 -0.00376 -1.00431 D5 3.13910 -0.00004 -0.00046 -0.00333 -0.00380 3.13530 D6 1.07669 -0.00026 -0.00048 -0.00513 -0.00560 1.07109 D7 1.09827 0.00026 0.00054 -0.00392 -0.00338 1.09489 D8 -1.04527 -0.00002 -0.00047 -0.00295 -0.00342 -1.04869 D9 -3.10768 -0.00025 -0.00048 -0.00475 -0.00522 -3.11290 D10 1.88495 -0.00205 0.00000 0.00000 0.00000 1.88496 D11 -0.18889 -0.00073 0.00227 0.00067 0.00294 -0.18594 D12 -2.35977 -0.00077 0.00228 0.00009 0.00238 -2.35739 D13 -2.24736 -0.00112 0.00176 -0.00044 0.00132 -2.24605 D14 1.96198 0.00020 0.00404 0.00023 0.00426 1.96624 D15 -0.20890 0.00016 0.00404 -0.00035 0.00370 -0.20521 D16 -0.19266 -0.00114 0.00177 0.00008 0.00185 -0.19082 D17 -2.26650 0.00018 0.00404 0.00075 0.00479 -2.26172 D18 1.84580 0.00015 0.00405 0.00017 0.00423 1.85003 D19 -0.99441 0.00015 0.00010 -0.00179 -0.00169 -0.99609 D20 1.09167 0.00017 0.00012 -0.00127 -0.00115 1.09052 D21 -3.08852 0.00013 0.00015 -0.00229 -0.00213 -3.09066 D22 3.13739 -0.00009 -0.00051 -0.00128 -0.00179 3.13560 D23 -1.05972 -0.00008 -0.00049 -0.00076 -0.00125 -1.06097 D24 1.04328 -0.00012 -0.00046 -0.00178 -0.00224 1.04104 D25 1.07548 -0.00006 -0.00059 -0.00051 -0.00110 1.07437 D26 -3.12163 -0.00004 -0.00058 0.00001 -0.00057 -3.12220 D27 -1.01864 -0.00008 -0.00054 -0.00101 -0.00155 -1.02019 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.007584 0.001800 NO RMS Displacement 0.002063 0.001200 NO Predicted change in Energy=-1.530205D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058845 -0.343970 -0.106758 2 6 0 0.089228 0.037339 1.370762 3 6 0 1.526199 -0.211533 1.861501 4 35 0 2.556494 1.465925 2.165305 5 6 0 -0.909085 -0.738453 2.242106 6 1 0 -1.067262 -0.127487 -0.466454 7 1 0 0.645341 0.210246 -0.732145 8 1 0 0.125565 -1.412243 -0.254688 9 1 0 -1.933409 -0.563302 1.905136 10 1 0 -0.723960 -1.815829 2.192092 11 1 0 -0.842933 -0.432980 3.289076 12 1 0 -0.131281 1.101207 1.476280 13 1 0 2.125267 -0.774850 1.151413 14 1 0 1.556791 -0.705165 2.828489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533098 0.000000 3 C 2.530602 1.538716 0.000000 4 Br 3.908706 2.959655 1.991901 0.000000 5 C 2.528969 1.535487 2.520538 4.107970 0.000000 6 H 1.092315 2.177154 3.486040 4.753600 2.781114 7 H 1.092768 2.182058 2.771427 3.691131 3.487468 8 H 1.094120 2.178233 2.807443 4.477681 2.785404 9 H 2.758589 2.176553 3.477719 4.934032 1.092458 10 H 2.809530 2.184053 2.783212 4.640259 1.094309 11 H 3.486317 2.184045 2.774851 4.052753 1.092628 12 H 2.144713 1.091592 2.149168 2.798555 2.139116 13 H 2.557146 2.203003 1.086478 2.496999 3.224628 14 H 3.369928 2.197731 1.086128 2.480494 2.534856 6 7 8 9 10 6 H 0.000000 7 H 1.765691 0.000000 8 H 1.765865 1.769351 0.000000 9 H 2.562144 3.768763 3.102405 0.000000 10 H 3.167999 3.811971 2.621318 1.764634 0.000000 11 H 3.774606 4.335771 3.802001 1.766751 1.769124 12 H 2.481927 2.504814 3.062622 2.490415 3.061495 13 H 3.637143 2.590054 2.526301 4.133485 3.206984 14 H 4.251589 3.787721 3.471937 3.613059 2.615415 11 12 13 14 11 H 0.000000 12 H 2.479195 0.000000 13 H 3.673785 2.952480 0.000000 14 H 2.458638 2.817984 1.772175 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9130234 1.3085636 1.1874786 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 322.0193145621 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.88D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000370 -0.000672 0.000054 Rot= 1.000000 0.000016 0.000148 -0.000004 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) = -2732.04537586 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000489687 0.001737867 -0.000480583 2 6 -0.000439988 -0.002374421 -0.000067015 3 6 -0.000526766 0.000677894 0.001945299 4 35 0.000463493 -0.000037034 -0.001386393 5 6 0.000002781 0.000022860 -0.000000206 6 1 -0.000004523 -0.000004286 -0.000005269 7 1 -0.000003233 0.000004682 0.000003914 8 1 -0.000009820 0.000001771 -0.000001618 9 1 0.000001047 0.000003209 -0.000000336 10 1 0.000009840 -0.000004532 0.000002369 11 1 -0.000002894 -0.000015240 0.000001815 12 1 0.000008579 -0.000002019 0.000002621 13 1 0.000007074 -0.000009152 -0.000007068 14 1 0.000004724 -0.000001599 -0.000007531 ------------------------------------------------------------------- Cartesian Forces: Max 0.002374421 RMS 0.000616979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001872109 RMS 0.000384664 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 31 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.58D-06 DEPred=-1.53D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-02 DXNew= 1.0163D+00 5.1233D-02 Trust test= 1.03D+00 RLast= 1.71D-02 DXMaxT set to 6.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00274 0.00320 0.01383 0.03920 0.04097 Eigenvalues --- 0.04636 0.04723 0.05038 0.05427 0.05471 Eigenvalues --- 0.05568 0.11358 0.12124 0.12544 0.12649 Eigenvalues --- 0.14079 0.14510 0.15274 0.16000 0.17308 Eigenvalues --- 0.17626 0.18560 0.20004 0.27537 0.28743 Eigenvalues --- 0.30769 0.33835 0.33969 0.34143 0.34412 Eigenvalues --- 0.34569 0.34775 0.34925 0.35291 0.35484 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.00241748D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01367 -0.01367 Iteration 1 RMS(Cart)= 0.00008385 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89713 -0.00001 -0.00000 -0.00005 -0.00005 2.89708 R2 2.06418 0.00000 0.00000 0.00001 0.00002 2.06419 R3 2.06503 -0.00000 -0.00000 -0.00001 -0.00001 2.06503 R4 2.06759 -0.00000 -0.00000 -0.00001 -0.00001 2.06758 R5 2.90775 0.00002 0.00001 0.00011 0.00011 2.90787 R6 2.90165 -0.00001 -0.00000 -0.00004 -0.00004 2.90161 R7 2.06281 -0.00000 -0.00000 -0.00001 -0.00001 2.06280 R8 3.76415 -0.00000 0.00000 -0.00003 -0.00003 3.76411 R9 2.05315 0.00001 0.00000 0.00004 0.00004 2.05318 R10 2.05248 -0.00001 -0.00000 -0.00002 -0.00002 2.05247 R11 2.06445 -0.00000 -0.00000 0.00000 -0.00000 2.06444 R12 2.06794 0.00001 0.00000 0.00002 0.00002 2.06796 R13 2.06477 -0.00000 0.00000 -0.00001 -0.00000 2.06476 A1 1.93610 0.00001 0.00000 0.00003 0.00003 1.93613 A2 1.94246 -0.00001 -0.00001 -0.00002 -0.00003 1.94243 A3 1.93571 0.00000 0.00000 0.00002 0.00002 1.93573 A4 1.88172 -0.00000 0.00000 -0.00001 -0.00001 1.88171 A5 1.88030 -0.00001 -0.00000 -0.00007 -0.00008 1.88022 A6 1.88514 0.00000 0.00001 0.00006 0.00006 1.88521 A7 1.93621 -0.00021 -0.00001 -0.00002 -0.00003 1.93618 A8 1.93739 0.00077 0.00002 0.00001 0.00003 1.93742 A9 1.89236 -0.00056 -0.00001 0.00006 0.00005 1.89241 A10 1.92247 -0.00003 -0.00001 -0.00004 -0.00005 1.92242 A11 1.89173 0.00001 -0.00001 -0.00006 -0.00007 1.89166 A12 1.88201 0.00001 0.00002 0.00006 0.00007 1.88209 A13 1.97738 -0.00001 -0.00001 -0.00003 -0.00004 1.97734 A14 1.97180 -0.00037 -0.00001 -0.00001 -0.00002 1.97179 A15 1.96466 0.00038 0.00001 0.00003 0.00004 1.96469 A16 1.82463 -0.00068 -0.00002 0.00003 0.00001 1.82464 A17 1.80533 0.00070 0.00002 0.00002 0.00005 1.80537 A18 1.90785 -0.00000 0.00000 -0.00004 -0.00004 1.90781 A19 1.93218 -0.00000 -0.00000 0.00001 0.00001 1.93219 A20 1.94067 -0.00001 -0.00000 -0.00009 -0.00009 1.94058 A21 1.94243 0.00002 0.00000 0.00011 0.00012 1.94255 A22 1.87797 0.00001 0.00001 0.00004 0.00005 1.87802 A23 1.88337 -0.00000 0.00000 0.00002 0.00002 1.88339 A24 1.88473 -0.00001 -0.00001 -0.00010 -0.00011 1.88462 D1 -3.09944 0.00027 -0.00005 0.00004 -0.00001 -3.09944 D2 1.04017 -0.00008 -0.00005 0.00010 0.00005 1.04023 D3 -1.02405 -0.00019 -0.00007 -0.00001 -0.00008 -1.02413 D4 -1.00431 0.00027 -0.00005 0.00003 -0.00002 -1.00433 D5 3.13530 -0.00008 -0.00005 0.00009 0.00004 3.13534 D6 1.07109 -0.00019 -0.00008 -0.00002 -0.00010 1.07099 D7 1.09489 0.00028 -0.00005 0.00010 0.00005 1.09494 D8 -1.04869 -0.00008 -0.00005 0.00016 0.00011 -1.04857 D9 -3.11290 -0.00019 -0.00007 0.00005 -0.00002 -3.11292 D10 1.88496 -0.00187 0.00000 0.00000 -0.00000 1.88495 D11 -0.18594 -0.00071 0.00004 -0.00002 0.00002 -0.18592 D12 -2.35739 -0.00072 0.00003 0.00003 0.00006 -2.35733 D13 -2.24605 -0.00106 0.00002 -0.00003 -0.00002 -2.24606 D14 1.96624 0.00010 0.00006 -0.00005 0.00001 1.96625 D15 -0.20521 0.00009 0.00005 -0.00001 0.00004 -0.20516 D16 -0.19082 -0.00106 0.00003 -0.00002 0.00000 -0.19081 D17 -2.26172 0.00010 0.00007 -0.00004 0.00002 -2.26169 D18 1.85003 0.00009 0.00006 0.00000 0.00006 1.85009 D19 -0.99609 0.00016 -0.00002 -0.00015 -0.00018 -0.99627 D20 1.09052 0.00016 -0.00002 -0.00015 -0.00017 1.09035 D21 -3.09066 0.00016 -0.00003 -0.00026 -0.00029 -3.09094 D22 3.13560 -0.00008 -0.00002 -0.00010 -0.00013 3.13547 D23 -1.06097 -0.00008 -0.00002 -0.00010 -0.00012 -1.06109 D24 1.04104 -0.00009 -0.00003 -0.00021 -0.00024 1.04080 D25 1.07437 -0.00008 -0.00002 -0.00004 -0.00006 1.07432 D26 -3.12220 -0.00008 -0.00001 -0.00004 -0.00005 -3.12224 D27 -1.02019 -0.00008 -0.00002 -0.00015 -0.00017 -1.02035 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000356 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-1.167126D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5331 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0923 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0928 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5387 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5355 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0916 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9919 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0865 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0861 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0925 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0943 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0926 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.9303 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.2949 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.9079 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.8148 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.7331 -DE/DX = 0.0 ! ! A6 A(7,1,8) 108.0108 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.9366 -DE/DX = -0.0002 ! ! A8 A(1,2,5) 111.0045 -DE/DX = 0.0008 ! ! A9 A(1,2,12) 108.4242 -DE/DX = -0.0006 ! ! A10 A(3,2,5) 110.1494 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.3882 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.8315 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.2956 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.9759 -DE/DX = -0.0004 ! ! A15 A(2,3,14) 112.5665 -DE/DX = 0.0004 ! ! A16 A(4,3,13) 104.5435 -DE/DX = -0.0007 ! ! A17 A(4,3,14) 103.4375 -DE/DX = 0.0007 ! ! A18 A(13,3,14) 109.3115 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.7058 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.1924 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.2932 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.6 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.9089 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.987 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -177.5846 -DE/DX = 0.0003 ! ! D2 D(6,1,2,5) 59.5974 -DE/DX = -0.0001 ! ! D3 D(6,1,2,12) -58.6735 -DE/DX = -0.0002 ! ! D4 D(7,1,2,3) -57.5424 -DE/DX = 0.0003 ! ! D5 D(7,1,2,5) 179.6396 -DE/DX = -0.0001 ! ! D6 D(7,1,2,12) 61.3687 -DE/DX = -0.0002 ! ! D7 D(8,1,2,3) 62.7325 -DE/DX = 0.0003 ! ! D8 D(8,1,2,5) -60.0854 -DE/DX = -0.0001 ! ! D9 D(8,1,2,12) -178.3563 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) 108.0 -DE/DX = -0.0019 ! ! D11 D(1,2,3,13) -10.6539 -DE/DX = -0.0007 ! ! D12 D(1,2,3,14) -135.0685 -DE/DX = -0.0007 ! ! D13 D(5,2,3,4) -128.689 -DE/DX = -0.0011 ! ! D14 D(5,2,3,13) 112.6572 -DE/DX = 0.0001 ! ! D15 D(5,2,3,14) -11.7574 -DE/DX = 0.0001 ! ! D16 D(12,2,3,4) -10.9329 -DE/DX = -0.0011 ! ! D17 D(12,2,3,13) -129.5868 -DE/DX = 0.0001 ! ! D18 D(12,2,3,14) 105.9986 -DE/DX = 0.0001 ! ! D19 D(1,2,5,9) -57.072 -DE/DX = 0.0002 ! ! D20 D(1,2,5,10) 62.4822 -DE/DX = 0.0002 ! ! D21 D(1,2,5,11) -177.0815 -DE/DX = 0.0002 ! ! D22 D(3,2,5,9) 179.6566 -DE/DX = -0.0001 ! ! D23 D(3,2,5,10) -60.7892 -DE/DX = -0.0001 ! ! D24 D(3,2,5,11) 59.6471 -DE/DX = -0.0001 ! ! D25 D(12,2,5,9) 61.557 -DE/DX = -0.0001 ! ! D26 D(12,2,5,10) -178.8887 -DE/DX = -0.0001 ! ! D27 D(12,2,5,11) -58.4524 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00846855 RMS(Int)= 0.00623307 Iteration 2 RMS(Cart)= 0.00006860 RMS(Int)= 0.00623284 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00623284 Iteration 1 RMS(Cart)= 0.00532785 RMS(Int)= 0.00392514 Iteration 2 RMS(Cart)= 0.00335312 RMS(Int)= 0.00435871 Iteration 3 RMS(Cart)= 0.00211059 RMS(Int)= 0.00499469 Iteration 4 RMS(Cart)= 0.00132862 RMS(Int)= 0.00549131 Iteration 5 RMS(Cart)= 0.00083642 RMS(Int)= 0.00583207 Iteration 6 RMS(Cart)= 0.00052658 RMS(Int)= 0.00605577 Iteration 7 RMS(Cart)= 0.00033152 RMS(Int)= 0.00619982 Iteration 8 RMS(Cart)= 0.00020872 RMS(Int)= 0.00629169 Iteration 9 RMS(Cart)= 0.00013141 RMS(Int)= 0.00634998 Iteration 10 RMS(Cart)= 0.00008274 RMS(Int)= 0.00638685 Iteration 11 RMS(Cart)= 0.00005209 RMS(Int)= 0.00641013 Iteration 12 RMS(Cart)= 0.00003280 RMS(Int)= 0.00642482 Iteration 13 RMS(Cart)= 0.00002065 RMS(Int)= 0.00643407 Iteration 14 RMS(Cart)= 0.00001300 RMS(Int)= 0.00643990 Iteration 15 RMS(Cart)= 0.00000819 RMS(Int)= 0.00644358 Iteration 16 RMS(Cart)= 0.00000515 RMS(Int)= 0.00644589 Iteration 17 RMS(Cart)= 0.00000324 RMS(Int)= 0.00644735 Iteration 18 RMS(Cart)= 0.00000204 RMS(Int)= 0.00644826 Iteration 19 RMS(Cart)= 0.00000129 RMS(Int)= 0.00644884 Iteration 20 RMS(Cart)= 0.00000081 RMS(Int)= 0.00644921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071890 -0.354713 -0.104522 2 6 0 0.098707 0.048597 1.364709 3 6 0 1.535857 -0.206493 1.851913 4 35 0 2.549109 1.466654 2.228754 5 6 0 -0.900825 -0.731444 2.230813 6 1 0 -1.084662 -0.140194 -0.453030 7 1 0 0.625072 0.187420 -0.748353 8 1 0 0.106742 -1.425782 -0.238711 9 1 0 -1.924775 -0.553514 1.894168 10 1 0 -0.716447 -1.808654 2.174595 11 1 0 -0.835175 -0.432292 3.279638 12 1 0 -0.119272 1.112134 1.478450 13 1 0 2.142668 -0.767939 1.146898 14 1 0 1.552999 -0.704874 2.816794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533102 0.000000 3 C 2.536623 1.538779 0.000000 4 Br 3.953630 2.960055 1.992012 0.000000 5 C 2.506562 1.535469 2.521221 4.090682 0.000000 6 H 1.092329 2.177195 3.490598 4.793559 2.754340 7 H 1.092786 2.182055 2.783178 3.768491 3.471038 8 H 1.094123 2.178259 2.810648 4.518819 2.756057 9 H 2.732667 2.176544 3.478244 4.920230 1.092457 10 H 2.779168 2.183981 2.782789 4.625411 1.094321 11 H 3.470038 2.184112 2.776900 4.020414 1.092627 12 H 2.158631 1.091588 2.148885 2.794440 2.139078 13 H 2.577028 2.211775 1.086502 2.515753 3.230952 14 H 3.361095 2.188889 1.086127 2.460398 2.522960 6 7 8 9 10 6 H 0.000000 7 H 1.765712 0.000000 8 H 1.765819 1.769413 0.000000 9 H 2.527047 3.746148 3.071985 0.000000 10 H 3.134287 3.785183 2.578425 1.764673 0.000000 11 H 3.752383 4.329097 3.775316 1.766762 1.769064 12 H 2.496181 2.523450 3.072580 2.491395 3.061411 13 H 3.656432 2.609173 2.549051 4.141073 3.211508 14 H 4.238852 3.790449 3.456512 3.601258 2.604060 11 12 13 14 11 H 0.000000 12 H 2.478315 0.000000 13 H 3.678149 2.959894 0.000000 14 H 2.447836 2.808767 1.772071 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9886414 1.2995574 1.1827688 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 321.7951357984 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.71D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.029665 0.033119 0.019930 Rot= 0.999973 -0.005354 0.004877 -0.000980 Ang= -0.84 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) = -2732.04483463 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002307185 0.004148388 -0.001596687 2 6 -0.002022752 -0.005409866 -0.000647848 3 6 -0.001902216 0.000622492 0.005660239 4 35 0.001033405 0.000100606 -0.002901371 5 6 0.000170745 0.000734843 0.002326669 6 1 0.000094752 0.000022754 0.000081193 7 1 -0.000032364 -0.000131750 -0.000483573 8 1 0.000067490 0.000155358 0.000262815 9 1 0.000084357 0.000085785 0.000018996 10 1 0.000105081 0.000117839 -0.000044239 11 1 -0.000236672 -0.000174161 0.000260199 12 1 -0.000088470 -0.000160046 -0.001546293 13 1 0.000298439 0.001419021 -0.000686161 14 1 0.000121020 -0.001531264 -0.000703939 ------------------------------------------------------------------- Cartesian Forces: Max 0.005660239 RMS 0.001681815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004513800 RMS 0.001091822 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 32 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00274 0.00320 0.01385 0.03923 0.04101 Eigenvalues --- 0.04629 0.04732 0.05041 0.05425 0.05476 Eigenvalues --- 0.05569 0.11374 0.12124 0.12560 0.12649 Eigenvalues --- 0.14075 0.14513 0.15272 0.16001 0.17299 Eigenvalues --- 0.17612 0.18540 0.20032 0.27524 0.28737 Eigenvalues --- 0.30757 0.33835 0.33968 0.34143 0.34412 Eigenvalues --- 0.34568 0.34776 0.34925 0.35290 0.35484 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.28769806D-04 EMin= 2.73740556D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02522878 RMS(Int)= 0.00051610 Iteration 2 RMS(Cart)= 0.00051826 RMS(Int)= 0.00008631 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00008630 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89714 0.00029 0.00000 -0.00011 -0.00011 2.89703 R2 2.06420 -0.00011 0.00000 0.00013 0.00013 2.06433 R3 2.06507 0.00020 0.00000 -0.00010 -0.00010 2.06497 R4 2.06759 -0.00017 0.00000 0.00006 0.00006 2.06766 R5 2.90787 -0.00009 0.00000 0.00318 0.00318 2.91105 R6 2.90162 0.00098 0.00000 -0.00132 -0.00132 2.90030 R7 2.06280 -0.00030 0.00000 -0.00019 -0.00019 2.06261 R8 3.76436 0.00006 0.00000 -0.00072 -0.00072 3.76363 R9 2.05319 -0.00012 0.00000 0.00016 0.00016 2.05335 R10 2.05248 0.00008 0.00000 -0.00013 -0.00013 2.05235 R11 2.06445 -0.00007 0.00000 0.00006 0.00006 2.06450 R12 2.06797 -0.00010 0.00000 0.00012 0.00012 2.06808 R13 2.06477 0.00019 0.00000 -0.00004 -0.00004 2.06473 A1 1.93614 -0.00013 0.00000 -0.00025 -0.00025 1.93589 A2 1.94243 0.00077 0.00000 -0.00045 -0.00045 1.94199 A3 1.93574 -0.00049 0.00000 0.00129 0.00129 1.93702 A4 1.88171 -0.00023 0.00000 0.00011 0.00011 1.88182 A5 1.88020 0.00020 0.00000 -0.00100 -0.00100 1.87920 A6 1.88521 -0.00013 0.00000 0.00026 0.00026 1.88547 A7 1.94308 -0.00156 0.00000 -0.00852 -0.00876 1.93432 A8 1.91186 0.00389 0.00000 0.02757 0.02764 1.93949 A9 1.91128 -0.00182 0.00000 -0.02124 -0.02131 1.88997 A10 1.92321 -0.00111 0.00000 0.00244 0.00242 1.92563 A11 1.89128 0.00104 0.00000 -0.00046 -0.00064 1.89064 A12 1.88199 -0.00046 0.00000 -0.00016 -0.00001 1.88198 A13 1.97765 0.00000 0.00000 0.00072 0.00046 1.97811 A14 1.98431 -0.00125 0.00000 -0.01271 -0.01280 1.97151 A15 1.95205 0.00124 0.00000 0.01424 0.01415 1.96620 A16 1.84699 -0.00169 0.00000 -0.02440 -0.02464 1.82236 A17 1.78168 0.00189 0.00000 0.02527 0.02503 1.80671 A18 1.90765 -0.00000 0.00000 -0.00114 -0.00107 1.90658 A19 1.93219 -0.00015 0.00000 0.00078 0.00078 1.93297 A20 1.94058 -0.00026 0.00000 -0.00103 -0.00103 1.93955 A21 1.94255 0.00055 0.00000 0.00048 0.00048 1.94303 A22 1.87802 0.00015 0.00000 0.00058 0.00058 1.87860 A23 1.88339 -0.00017 0.00000 -0.00017 -0.00017 1.88322 A24 1.88462 -0.00013 0.00000 -0.00064 -0.00064 1.88398 D1 -3.10871 0.00027 0.00000 0.00765 0.00757 -3.10113 D2 1.04297 0.00005 0.00000 -0.00863 -0.00869 1.03428 D3 -1.01762 -0.00061 0.00000 -0.01217 -0.01204 -1.02965 D4 -1.01358 0.00040 0.00000 0.00732 0.00725 -1.00634 D5 3.13810 0.00018 0.00000 -0.00896 -0.00902 3.12908 D6 1.07751 -0.00048 0.00000 -0.01250 -0.01236 1.06514 D7 1.08570 0.00042 0.00000 0.00822 0.00814 1.09384 D8 -1.04581 0.00020 0.00000 -0.00807 -0.00812 -1.05393 D9 -3.10640 -0.00046 0.00000 -0.01160 -0.01147 -3.11787 D10 1.94778 -0.00451 0.00000 0.00000 0.00001 1.94779 D11 -0.16210 -0.00131 0.00000 0.04170 0.04164 -0.12046 D12 -2.33304 -0.00131 0.00000 0.04175 0.04184 -2.29120 D13 -2.21047 -0.00140 0.00000 0.03089 0.03084 -2.17963 D14 1.96283 0.00181 0.00000 0.07259 0.07247 2.03530 D15 -0.20811 0.00180 0.00000 0.07264 0.07268 -0.13544 D16 -0.15512 -0.00198 0.00000 0.03181 0.03184 -0.12328 D17 -2.26500 0.00123 0.00000 0.07351 0.07347 -2.19153 D18 1.84724 0.00122 0.00000 0.07356 0.07367 1.92091 D19 -1.00169 0.00009 0.00000 -0.00068 -0.00065 -1.00234 D20 1.08493 0.00001 0.00000 -0.00012 -0.00009 1.08484 D21 -3.09636 0.00004 0.00000 -0.00131 -0.00128 -3.09764 D22 3.13815 0.00019 0.00000 -0.00999 -0.01007 3.12808 D23 -1.05842 0.00010 0.00000 -0.00943 -0.00950 -1.06792 D24 1.04348 0.00014 0.00000 -0.01061 -0.01069 1.03278 D25 1.07707 -0.00017 0.00000 -0.01071 -0.01066 1.06641 D26 -3.11950 -0.00025 0.00000 -0.01015 -0.01009 -3.12959 D27 -1.01761 -0.00021 0.00000 -0.01134 -0.01128 -1.02889 Item Value Threshold Converged? Maximum Force 0.002056 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.093919 0.001800 NO RMS Displacement 0.025241 0.001200 NO Predicted change in Energy=-2.730141D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061447 -0.358674 -0.108778 2 6 0 0.090554 0.036126 1.364739 3 6 0 1.530771 -0.211073 1.852279 4 35 0 2.529232 1.466550 2.246282 5 6 0 -0.908959 -0.724176 2.247029 6 1 0 -1.071114 -0.145881 -0.467421 7 1 0 0.640629 0.190656 -0.740758 8 1 0 0.122229 -1.428175 -0.248815 9 1 0 -1.933997 -0.542672 1.915544 10 1 0 -0.732493 -1.803346 2.203178 11 1 0 -0.833746 -0.412956 3.291672 12 1 0 -0.125035 1.102064 1.457709 13 1 0 2.144626 -0.724962 1.117590 14 1 0 1.566858 -0.754574 2.791866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533044 0.000000 3 C 2.530354 1.540464 0.000000 4 Br 3.948337 2.961483 1.991628 0.000000 5 C 2.530157 1.534771 2.524161 4.076818 0.000000 6 H 1.092399 2.177019 3.486412 4.788174 2.780101 7 H 1.092736 2.181646 2.770845 3.757277 3.487837 8 H 1.094157 2.179160 2.807121 4.516482 2.790735 9 H 2.763726 2.176511 3.481175 4.905790 1.092488 10 H 2.807583 2.182670 2.789414 4.618759 1.094382 11 H 3.487471 2.183821 2.775527 3.991867 1.092609 12 H 2.142821 1.091487 2.149816 2.792818 2.138391 13 H 2.550471 2.204438 1.086585 2.494913 3.255766 14 H 3.349903 2.200312 1.086056 2.481374 2.535240 6 7 8 9 10 6 H 0.000000 7 H 1.765796 0.000000 8 H 1.765258 1.769565 0.000000 9 H 2.565255 3.771261 3.113942 0.000000 10 H 3.161322 3.811596 2.623657 1.765119 0.000000 11 H 3.776037 4.335737 3.805208 1.766666 1.768687 12 H 2.481645 2.500032 3.061940 2.487391 3.060415 13 H 3.631608 2.560042 2.540012 4.159943 3.258715 14 H 4.237022 3.772372 3.433137 3.615084 2.594897 11 12 13 14 11 H 0.000000 12 H 2.482131 0.000000 13 H 3.700631 2.933438 0.000000 14 H 2.475764 2.844219 1.771409 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8901426 1.3066087 1.1864165 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 321.8692438520 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.92D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.002465 -0.005348 0.005781 Rot= 0.999997 -0.000453 0.002235 -0.001244 Ang= -0.30 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04511027 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000255371 0.001278104 -0.000505843 2 6 0.000071661 -0.001844869 0.000193477 3 6 -0.000590952 0.000381930 0.001299573 4 35 0.000369288 0.000074416 -0.001010251 5 6 -0.000021554 -0.000115181 0.000071718 6 1 0.000004034 0.000024431 0.000036081 7 1 0.000001791 -0.000019545 -0.000019378 8 1 0.000065935 0.000004525 -0.000001620 9 1 0.000025599 -0.000013839 0.000008811 10 1 -0.000069084 0.000020083 -0.000016713 11 1 0.000025851 0.000087872 -0.000007240 12 1 0.000019495 0.000044886 -0.000077013 13 1 -0.000071405 0.000162044 0.000007478 14 1 -0.000086030 -0.000084856 0.000020920 ------------------------------------------------------------------- Cartesian Forces: Max 0.001844869 RMS 0.000458849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001384234 RMS 0.000291003 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 32 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.76D-04 DEPred=-2.73D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 1.0163D+00 5.2994D-01 Trust test= 1.01D+00 RLast= 1.77D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00274 0.00320 0.01359 0.03936 0.04096 Eigenvalues --- 0.04631 0.04727 0.05037 0.05425 0.05469 Eigenvalues --- 0.05564 0.11355 0.12130 0.12586 0.12642 Eigenvalues --- 0.14080 0.14522 0.15267 0.16016 0.17299 Eigenvalues --- 0.17655 0.18580 0.20043 0.27481 0.28665 Eigenvalues --- 0.30797 0.33837 0.33969 0.34144 0.34412 Eigenvalues --- 0.34569 0.34775 0.34926 0.35268 0.35486 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.75176835D-06 EMin= 2.73542322D-03 Quartic linear search produced a step of 0.04524. Iteration 1 RMS(Cart)= 0.00197946 RMS(Int)= 0.00000478 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000410 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000410 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89703 0.00011 -0.00000 0.00039 0.00038 2.89742 R2 2.06433 -0.00001 0.00001 -0.00004 -0.00003 2.06430 R3 2.06497 0.00000 -0.00000 -0.00003 -0.00003 2.06494 R4 2.06766 0.00001 0.00000 0.00006 0.00007 2.06773 R5 2.91105 -0.00034 0.00014 -0.00140 -0.00126 2.90980 R6 2.90030 0.00007 -0.00006 0.00015 0.00009 2.90038 R7 2.06261 0.00003 -0.00001 0.00021 0.00021 2.06282 R8 3.76363 0.00005 -0.00003 0.00045 0.00042 3.76405 R9 2.05335 -0.00012 0.00001 -0.00035 -0.00034 2.05300 R10 2.05235 0.00006 -0.00001 0.00015 0.00014 2.05249 R11 2.06450 -0.00003 0.00000 -0.00008 -0.00008 2.06442 R12 2.06808 -0.00003 0.00001 -0.00009 -0.00009 2.06799 R13 2.06473 0.00002 -0.00000 0.00002 0.00002 2.06475 A1 1.93589 -0.00005 -0.00001 -0.00037 -0.00038 1.93551 A2 1.94199 0.00004 -0.00002 -0.00003 -0.00005 1.94193 A3 1.93702 -0.00001 0.00006 0.00018 0.00024 1.93726 A4 1.88182 0.00001 0.00000 0.00016 0.00017 1.88199 A5 1.87920 0.00005 -0.00005 0.00042 0.00037 1.87958 A6 1.88547 -0.00003 0.00001 -0.00035 -0.00034 1.88513 A7 1.93432 -0.00012 -0.00040 0.00088 0.00048 1.93480 A8 1.93949 0.00060 0.00125 -0.00010 0.00116 1.94065 A9 1.88997 -0.00046 -0.00096 -0.00066 -0.00163 1.88834 A10 1.92563 -0.00006 0.00011 0.00050 0.00061 1.92623 A11 1.89064 0.00001 -0.00003 -0.00036 -0.00040 1.89025 A12 1.88198 0.00001 -0.00000 -0.00033 -0.00032 1.88166 A13 1.97811 0.00001 0.00002 0.00009 0.00010 1.97821 A14 1.97151 -0.00032 -0.00058 0.00001 -0.00058 1.97093 A15 1.96620 0.00018 0.00064 -0.00059 0.00004 1.96624 A16 1.82236 -0.00051 -0.00111 -0.00042 -0.00155 1.82081 A17 1.80671 0.00058 0.00113 0.00029 0.00141 1.80812 A18 1.90658 0.00009 -0.00005 0.00069 0.00064 1.90722 A19 1.93297 0.00000 0.00004 -0.00019 -0.00016 1.93281 A20 1.93955 0.00008 -0.00005 0.00084 0.00079 1.94034 A21 1.94303 -0.00012 0.00002 -0.00095 -0.00093 1.94209 A22 1.87860 -0.00004 0.00003 -0.00027 -0.00025 1.87835 A23 1.88322 0.00003 -0.00001 -0.00010 -0.00011 1.88311 A24 1.88398 0.00005 -0.00003 0.00070 0.00067 1.88466 D1 -3.10113 0.00020 0.00034 -0.00235 -0.00201 -3.10315 D2 1.03428 -0.00006 -0.00039 -0.00355 -0.00394 1.03034 D3 -1.02965 -0.00014 -0.00054 -0.00268 -0.00322 -1.03287 D4 -1.00634 0.00020 0.00033 -0.00241 -0.00209 -1.00842 D5 3.12908 -0.00006 -0.00041 -0.00361 -0.00402 3.12506 D6 1.06514 -0.00014 -0.00056 -0.00274 -0.00329 1.06185 D7 1.09384 0.00018 0.00037 -0.00275 -0.00239 1.09145 D8 -1.05393 -0.00008 -0.00037 -0.00395 -0.00432 -1.05825 D9 -3.11787 -0.00016 -0.00052 -0.00308 -0.00359 -3.12146 D10 1.94779 -0.00138 0.00000 0.00000 -0.00000 1.94779 D11 -0.12046 -0.00050 0.00188 0.00048 0.00236 -0.11810 D12 -2.29120 -0.00051 0.00189 0.00002 0.00192 -2.28928 D13 -2.17963 -0.00074 0.00140 0.00084 0.00223 -2.17740 D14 2.03530 0.00014 0.00328 0.00132 0.00460 2.03990 D15 -0.13544 0.00013 0.00329 0.00087 0.00416 -0.13128 D16 -0.12328 -0.00076 0.00144 0.00051 0.00195 -0.12133 D17 -2.19153 0.00012 0.00332 0.00099 0.00431 -2.18722 D18 1.92091 0.00011 0.00333 0.00054 0.00387 1.92478 D19 -1.00234 0.00013 -0.00003 0.00019 0.00016 -1.00218 D20 1.08484 0.00013 -0.00000 0.00027 0.00027 1.08511 D21 -3.09764 0.00017 -0.00006 0.00109 0.00103 -3.09662 D22 3.12808 -0.00010 -0.00046 -0.00122 -0.00168 3.12640 D23 -1.06792 -0.00009 -0.00043 -0.00114 -0.00158 -1.06950 D24 1.03278 -0.00006 -0.00048 -0.00033 -0.00082 1.03196 D25 1.06641 -0.00008 -0.00048 -0.00088 -0.00136 1.06505 D26 -3.12959 -0.00007 -0.00046 -0.00080 -0.00125 -3.13084 D27 -1.02889 -0.00004 -0.00051 0.00002 -0.00049 -1.02938 Item Value Threshold Converged? Maximum Force 0.000340 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.006263 0.001800 NO RMS Displacement 0.001979 0.001200 NO Predicted change in Energy=-1.397928D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061001 -0.359117 -0.109213 2 6 0 0.090977 0.034799 1.364753 3 6 0 1.530570 -0.211636 1.852419 4 35 0 2.528078 1.466493 2.247801 5 6 0 -0.909289 -0.723797 2.247740 6 1 0 -1.071498 -0.148343 -0.466656 7 1 0 0.639287 0.192567 -0.741097 8 1 0 0.125543 -1.427977 -0.250631 9 1 0 -1.934101 -0.540897 1.916460 10 1 0 -0.734943 -1.803303 2.204869 11 1 0 -0.833106 -0.410999 3.291850 12 1 0 -0.124271 1.101019 1.456544 13 1 0 2.145072 -0.722556 1.116472 14 1 0 1.566790 -0.757347 2.790804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533246 0.000000 3 C 2.530385 1.539798 0.000000 4 Br 3.948632 2.961247 1.991850 0.000000 5 C 2.531365 1.534818 2.524183 4.075888 0.000000 6 H 1.092381 2.176913 3.486098 4.788833 2.779462 7 H 1.092719 2.181774 2.772019 3.758182 3.488690 8 H 1.094193 2.179535 2.806494 4.515782 2.794388 9 H 2.764941 2.176407 3.480871 4.904125 1.092446 10 H 2.809777 2.183245 2.791089 4.619602 1.094335 11 H 3.487989 2.183201 2.774648 3.989056 1.092617 12 H 2.141867 1.091596 2.149018 2.791884 2.138270 13 H 2.549735 2.203302 1.086403 2.493699 3.257129 14 H 3.349386 2.199804 1.086130 2.482819 2.535154 6 7 8 9 10 6 H 0.000000 7 H 1.765878 0.000000 8 H 1.765513 1.769365 0.000000 9 H 2.564649 3.771327 3.118546 0.000000 10 H 3.160571 3.814541 2.628838 1.764888 0.000000 11 H 3.775207 4.335538 3.808205 1.766568 1.769089 12 H 2.481299 2.497585 3.061482 2.486543 3.060718 13 H 3.630750 2.560352 2.538718 4.160846 3.262992 14 H 4.235858 3.773184 3.431802 3.614908 2.595249 11 12 13 14 11 H 0.000000 12 H 2.481329 0.000000 13 H 3.701200 2.931039 0.000000 14 H 2.475985 2.844900 1.771725 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8852342 1.3069322 1.1865607 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 321.8726695902 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.94D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000356 -0.000356 0.000449 Rot= 1.000000 -0.000063 0.000177 -0.000090 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) = -2732.04511171 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000272292 0.001121872 -0.000369547 2 6 -0.000212411 -0.001510126 0.000016467 3 6 -0.000379598 0.000353278 0.001244331 4 35 0.000316005 0.000031506 -0.000907813 5 6 -0.000013659 -0.000021783 -0.000007236 6 1 0.000010338 0.000010202 0.000008802 7 1 0.000009744 0.000001494 -0.000003031 8 1 0.000012805 0.000007404 0.000003515 9 1 -0.000001507 -0.000003792 0.000002863 10 1 -0.000003073 0.000009847 -0.000001475 11 1 0.000008398 0.000009493 0.000007307 12 1 -0.000015894 -0.000010744 -0.000000719 13 1 -0.000003402 0.000004732 0.000003469 14 1 -0.000000038 -0.000003382 0.000003066 ------------------------------------------------------------------- Cartesian Forces: Max 0.001510126 RMS 0.000394592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001232433 RMS 0.000253295 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 32 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.43D-06 DEPred=-1.40D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-02 DXNew= 1.0163D+00 4.3894D-02 Trust test= 1.03D+00 RLast= 1.46D-02 DXMaxT set to 6.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00275 0.00322 0.01371 0.03922 0.04100 Eigenvalues --- 0.04587 0.04722 0.05046 0.05413 0.05473 Eigenvalues --- 0.05562 0.11364 0.12143 0.12588 0.12633 Eigenvalues --- 0.14079 0.14536 0.15195 0.15827 0.17299 Eigenvalues --- 0.17660 0.18570 0.19976 0.27370 0.28346 Eigenvalues --- 0.30876 0.33843 0.33988 0.34143 0.34414 Eigenvalues --- 0.34568 0.34757 0.34954 0.35159 0.35485 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.77584150D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98739 0.01261 Iteration 1 RMS(Cart)= 0.00009233 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89742 0.00002 -0.00000 0.00010 0.00010 2.89751 R2 2.06430 -0.00001 0.00000 -0.00004 -0.00004 2.06426 R3 2.06494 0.00001 0.00000 0.00002 0.00002 2.06497 R4 2.06773 -0.00000 -0.00000 -0.00001 -0.00001 2.06771 R5 2.90980 -0.00002 0.00002 -0.00011 -0.00009 2.90970 R6 2.90038 0.00001 -0.00000 0.00005 0.00005 2.90043 R7 2.06282 -0.00001 -0.00000 -0.00002 -0.00002 2.06280 R8 3.76405 0.00000 -0.00001 0.00005 0.00004 3.76409 R9 2.05300 -0.00001 0.00000 -0.00002 -0.00002 2.05298 R10 2.05249 0.00000 -0.00000 0.00002 0.00002 2.05250 R11 2.06442 0.00000 0.00000 -0.00000 0.00000 2.06442 R12 2.06799 -0.00001 0.00000 -0.00004 -0.00004 2.06796 R13 2.06475 0.00001 -0.00000 0.00003 0.00003 2.06478 A1 1.93551 -0.00001 0.00000 -0.00004 -0.00004 1.93547 A2 1.94193 -0.00000 0.00000 -0.00004 -0.00004 1.94189 A3 1.93726 -0.00001 -0.00000 -0.00003 -0.00003 1.93723 A4 1.88199 0.00000 -0.00000 0.00003 0.00003 1.88202 A5 1.87958 0.00001 -0.00000 0.00016 0.00016 1.87973 A6 1.88513 -0.00000 0.00000 -0.00007 -0.00007 1.88507 A7 1.93480 -0.00014 -0.00001 0.00002 0.00001 1.93481 A8 1.94065 0.00051 -0.00001 0.00004 0.00002 1.94067 A9 1.88834 -0.00038 0.00002 -0.00009 -0.00007 1.88827 A10 1.92623 -0.00002 -0.00001 0.00000 -0.00000 1.92623 A11 1.89025 0.00001 0.00000 0.00014 0.00015 1.89040 A12 1.88166 -0.00000 0.00000 -0.00012 -0.00011 1.88155 A13 1.97821 0.00000 -0.00000 0.00001 0.00001 1.97822 A14 1.97093 -0.00025 0.00001 -0.00001 -0.00000 1.97093 A15 1.96624 0.00025 -0.00000 0.00002 0.00002 1.96626 A16 1.82081 -0.00045 0.00002 -0.00006 -0.00004 1.82077 A17 1.80812 0.00045 -0.00002 0.00002 0.00000 1.80813 A18 1.90722 0.00000 -0.00001 0.00000 -0.00000 1.90722 A19 1.93281 0.00001 0.00000 0.00006 0.00006 1.93287 A20 1.94034 0.00000 -0.00001 0.00004 0.00003 1.94037 A21 1.94209 -0.00002 0.00001 -0.00014 -0.00013 1.94196 A22 1.87835 -0.00000 0.00000 -0.00001 -0.00000 1.87835 A23 1.88311 0.00000 0.00000 0.00000 0.00001 1.88311 A24 1.88466 0.00001 -0.00001 0.00006 0.00005 1.88470 D1 -3.10315 0.00018 0.00003 0.00016 0.00019 -3.10296 D2 1.03034 -0.00005 0.00005 0.00012 0.00017 1.03050 D3 -1.03287 -0.00012 0.00004 0.00029 0.00033 -1.03254 D4 -1.00842 0.00018 0.00003 0.00015 0.00017 -1.00825 D5 3.12506 -0.00005 0.00005 0.00010 0.00015 3.12521 D6 1.06185 -0.00012 0.00004 0.00028 0.00032 1.06217 D7 1.09145 0.00017 0.00003 0.00001 0.00004 1.09149 D8 -1.05825 -0.00006 0.00005 -0.00004 0.00002 -1.05823 D9 -3.12146 -0.00012 0.00005 0.00014 0.00018 -3.12128 D10 1.94779 -0.00123 0.00000 0.00000 -0.00000 1.94779 D11 -0.11810 -0.00047 -0.00003 0.00007 0.00004 -0.11806 D12 -2.28928 -0.00047 -0.00002 0.00005 0.00003 -2.28925 D13 -2.17740 -0.00070 -0.00003 0.00006 0.00003 -2.17736 D14 2.03990 0.00007 -0.00006 0.00013 0.00008 2.03997 D15 -0.13128 0.00006 -0.00005 0.00012 0.00007 -0.13122 D16 -0.12133 -0.00070 -0.00002 0.00001 -0.00002 -0.12135 D17 -2.18722 0.00006 -0.00005 0.00008 0.00002 -2.18720 D18 1.92478 0.00006 -0.00005 0.00006 0.00001 1.92480 D19 -1.00218 0.00011 -0.00000 -0.00004 -0.00004 -1.00222 D20 1.08511 0.00011 -0.00000 0.00002 0.00001 1.08512 D21 -3.09662 0.00011 -0.00001 0.00001 -0.00000 -3.09662 D22 3.12640 -0.00005 0.00002 -0.00010 -0.00007 3.12632 D23 -1.06950 -0.00005 0.00002 -0.00004 -0.00002 -1.06952 D24 1.03196 -0.00005 0.00001 -0.00004 -0.00003 1.03193 D25 1.06505 -0.00006 0.00002 -0.00020 -0.00018 1.06487 D26 -3.13084 -0.00005 0.00002 -0.00014 -0.00013 -3.13097 D27 -1.02938 -0.00006 0.00001 -0.00015 -0.00014 -1.02952 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000319 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-1.572234D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5332 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0924 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0927 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0942 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5398 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5348 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0916 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9918 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0864 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0861 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0924 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0943 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0926 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.8967 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.2646 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.9968 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.8301 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.6918 -DE/DX = 0.0 ! ! A6 A(7,1,8) 108.0103 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.8557 -DE/DX = -0.0001 ! ! A8 A(1,2,5) 111.1911 -DE/DX = 0.0005 ! ! A9 A(1,2,12) 108.194 -DE/DX = -0.0004 ! ! A10 A(3,2,5) 110.365 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.3032 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.8112 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.343 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.9261 -DE/DX = -0.0002 ! ! A15 A(2,3,14) 112.6571 -DE/DX = 0.0002 ! ! A16 A(4,3,13) 104.3247 -DE/DX = -0.0004 ! ! A17 A(4,3,14) 103.5977 -DE/DX = 0.0005 ! ! A18 A(13,3,14) 109.2759 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.7419 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.1735 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.2737 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.6215 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.8943 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9828 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -177.7971 -DE/DX = 0.0002 ! ! D2 D(6,1,2,5) 59.0339 -DE/DX = -0.0001 ! ! D3 D(6,1,2,12) -59.1793 -DE/DX = -0.0001 ! ! D4 D(7,1,2,3) -57.7784 -DE/DX = 0.0002 ! ! D5 D(7,1,2,5) 179.0527 -DE/DX = -0.0001 ! ! D6 D(7,1,2,12) 60.8395 -DE/DX = -0.0001 ! ! D7 D(8,1,2,3) 62.5356 -DE/DX = 0.0002 ! ! D8 D(8,1,2,5) -60.6334 -DE/DX = -0.0001 ! ! D9 D(8,1,2,12) -178.8465 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) 111.6002 -DE/DX = -0.0012 ! ! D11 D(1,2,3,13) -6.7667 -DE/DX = -0.0005 ! ! D12 D(1,2,3,14) -131.1662 -DE/DX = -0.0005 ! ! D13 D(5,2,3,4) -124.7557 -DE/DX = -0.0007 ! ! D14 D(5,2,3,13) 116.8775 -DE/DX = 0.0001 ! ! D15 D(5,2,3,14) -7.522 -DE/DX = 0.0001 ! ! D16 D(12,2,3,4) -6.9516 -DE/DX = -0.0007 ! ! D17 D(12,2,3,13) -125.3185 -DE/DX = 0.0001 ! ! D18 D(12,2,3,14) 110.282 -DE/DX = 0.0001 ! ! D19 D(1,2,5,9) -57.4208 -DE/DX = 0.0001 ! ! D20 D(1,2,5,10) 62.1721 -DE/DX = 0.0001 ! ! D21 D(1,2,5,11) -177.423 -DE/DX = 0.0001 ! ! D22 D(3,2,5,9) 179.1294 -DE/DX = -0.0001 ! ! D23 D(3,2,5,10) -61.2777 -DE/DX = -0.0001 ! ! D24 D(3,2,5,11) 59.1272 -DE/DX = -0.0001 ! ! D25 D(12,2,5,9) 61.0231 -DE/DX = -0.0001 ! ! D26 D(12,2,5,10) -179.384 -DE/DX = -0.0001 ! ! D27 D(12,2,5,11) -58.9791 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00846293 RMS(Int)= 0.00623289 Iteration 2 RMS(Cart)= 0.00006839 RMS(Int)= 0.00623266 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00623266 Iteration 1 RMS(Cart)= 0.00532411 RMS(Int)= 0.00392524 Iteration 2 RMS(Cart)= 0.00335069 RMS(Int)= 0.00435881 Iteration 3 RMS(Cart)= 0.00210907 RMS(Int)= 0.00499482 Iteration 4 RMS(Cart)= 0.00132768 RMS(Int)= 0.00549148 Iteration 5 RMS(Cart)= 0.00083584 RMS(Int)= 0.00583229 Iteration 6 RMS(Cart)= 0.00052623 RMS(Int)= 0.00605602 Iteration 7 RMS(Cart)= 0.00033131 RMS(Int)= 0.00620010 Iteration 8 RMS(Cart)= 0.00020860 RMS(Int)= 0.00629200 Iteration 9 RMS(Cart)= 0.00013134 RMS(Int)= 0.00635030 Iteration 10 RMS(Cart)= 0.00008269 RMS(Int)= 0.00638719 Iteration 11 RMS(Cart)= 0.00005206 RMS(Int)= 0.00641047 Iteration 12 RMS(Cart)= 0.00003278 RMS(Int)= 0.00642516 Iteration 13 RMS(Cart)= 0.00002064 RMS(Int)= 0.00643442 Iteration 14 RMS(Cart)= 0.00001300 RMS(Int)= 0.00644026 Iteration 15 RMS(Cart)= 0.00000818 RMS(Int)= 0.00644393 Iteration 16 RMS(Cart)= 0.00000515 RMS(Int)= 0.00644625 Iteration 17 RMS(Cart)= 0.00000324 RMS(Int)= 0.00644770 Iteration 18 RMS(Cart)= 0.00000204 RMS(Int)= 0.00644862 Iteration 19 RMS(Cart)= 0.00000129 RMS(Int)= 0.00644920 Iteration 20 RMS(Cart)= 0.00000081 RMS(Int)= 0.00644956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073958 -0.369727 -0.106918 2 6 0 0.100459 0.046242 1.358568 3 6 0 1.540200 -0.205777 1.842780 4 35 0 2.519754 1.464352 2.310977 5 6 0 -0.900866 -0.716920 2.236449 6 1 0 -1.088807 -0.160997 -0.453010 7 1 0 0.618967 0.169857 -0.757162 8 1 0 0.107255 -1.441240 -0.234537 9 1 0 -1.925350 -0.531784 1.905394 10 1 0 -0.726905 -1.796222 2.187711 11 1 0 -0.825356 -0.409906 3.282342 12 1 0 -0.112967 1.112095 1.458427 13 1 0 2.162757 -0.714769 1.112297 14 1 0 1.562927 -0.756299 2.778795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533330 0.000000 3 C 2.536475 1.539749 0.000000 4 Br 3.992168 2.961606 1.992000 0.000000 5 C 2.509122 1.534843 2.524886 4.057604 0.000000 6 H 1.092368 2.176952 3.490607 4.827329 2.752738 7 H 1.092755 2.181845 2.783787 3.834344 3.472460 8 H 1.094196 2.179595 2.809795 4.554367 2.765270 9 H 2.739218 2.176473 3.481413 4.889582 1.092447 10 H 2.779668 2.183274 2.790745 4.602970 1.094317 11 H 3.471785 2.183142 2.776664 3.955522 1.092635 12 H 2.155835 1.091588 2.148831 2.789650 2.138084 13 H 2.570687 2.211981 1.086396 2.512538 3.263359 14 H 3.340085 2.190874 1.086147 2.462856 2.523087 6 7 8 9 10 6 H 0.000000 7 H 1.765918 0.000000 8 H 1.765593 1.769356 0.000000 9 H 2.529695 3.749008 3.088349 0.000000 10 H 3.127034 3.788023 2.586333 1.764873 0.000000 11 H 3.752894 4.328948 3.781779 1.766586 1.769119 12 H 2.495320 2.516422 3.071506 2.487339 3.060569 13 H 3.650962 2.580839 2.562580 4.168346 3.267447 14 H 4.222635 3.775158 3.415889 3.602959 2.583438 11 12 13 14 11 H 0.000000 12 H 2.480050 0.000000 13 H 3.705517 2.938734 0.000000 14 H 2.465247 2.835998 1.771648 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9669810 1.2983368 1.1820420 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 321.6798632508 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.76D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.028807 0.032969 0.019989 Rot= 0.999973 -0.005455 0.004822 -0.000810 Ang= -0.84 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) = -2732.04467962 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002167502 0.003525064 -0.001435923 2 6 -0.001850385 -0.004465982 -0.000572643 3 6 -0.001783536 0.000082674 0.004979968 4 35 0.000826786 0.000193427 -0.002428323 5 6 0.000197665 0.000756873 0.002320991 6 1 0.000100724 0.000027215 0.000092865 7 1 -0.000029771 -0.000137086 -0.000479855 8 1 0.000070623 0.000155093 0.000267733 9 1 0.000088436 0.000089182 0.000016639 10 1 0.000107975 0.000117919 -0.000051467 11 1 -0.000236817 -0.000168188 0.000263601 12 1 -0.000091881 -0.000151963 -0.001560614 13 1 0.000274489 0.001468543 -0.000629166 14 1 0.000158188 -0.001492773 -0.000783806 ------------------------------------------------------------------- Cartesian Forces: Max 0.004979968 RMS 0.001480173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003868199 RMS 0.000984509 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 33 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00275 0.00322 0.01367 0.03925 0.04103 Eigenvalues --- 0.04583 0.04728 0.05049 0.05412 0.05478 Eigenvalues --- 0.05563 0.11380 0.12143 0.12602 0.12634 Eigenvalues --- 0.14076 0.14538 0.15193 0.15828 0.17290 Eigenvalues --- 0.17646 0.18551 0.20001 0.27365 0.28335 Eigenvalues --- 0.30866 0.33843 0.33988 0.34142 0.34414 Eigenvalues --- 0.34567 0.34758 0.34954 0.35158 0.35485 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.44470899D-04 EMin= 2.75120007D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02607578 RMS(Int)= 0.00054254 Iteration 2 RMS(Cart)= 0.00054152 RMS(Int)= 0.00008958 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00008958 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89757 0.00026 0.00000 0.00111 0.00111 2.89868 R2 2.06428 -0.00012 0.00000 -0.00029 -0.00029 2.06399 R3 2.06501 0.00020 0.00000 0.00012 0.00012 2.06513 R4 2.06773 -0.00017 0.00000 0.00001 0.00001 2.06774 R5 2.90970 -0.00017 0.00000 0.00098 0.00098 2.91068 R6 2.90043 0.00096 0.00000 -0.00072 -0.00072 2.89971 R7 2.06280 -0.00027 0.00000 -0.00018 -0.00018 2.06263 R8 3.76434 -0.00000 0.00000 -0.00034 -0.00034 3.76399 R9 2.05299 -0.00011 0.00000 -0.00027 -0.00027 2.05272 R10 2.05252 0.00008 0.00000 0.00018 0.00018 2.05270 R11 2.06443 -0.00007 0.00000 0.00001 0.00001 2.06444 R12 2.06796 -0.00010 0.00000 -0.00031 -0.00031 2.06765 R13 2.06478 0.00019 0.00000 0.00027 0.00027 2.06505 A1 1.93548 -0.00015 0.00000 -0.00093 -0.00093 1.93455 A2 1.94189 0.00077 0.00000 -0.00070 -0.00070 1.94119 A3 1.93724 -0.00050 0.00000 0.00096 0.00096 1.93820 A4 1.88203 -0.00022 0.00000 0.00055 0.00055 1.88257 A5 1.87971 0.00021 0.00000 0.00085 0.00085 1.88056 A6 1.88507 -0.00013 0.00000 -0.00068 -0.00068 1.88439 A7 1.94177 -0.00154 0.00000 -0.00839 -0.00863 1.93313 A8 1.91512 0.00365 0.00000 0.02812 0.02819 1.94331 A9 1.90719 -0.00162 0.00000 -0.02248 -0.02253 1.88466 A10 1.92705 -0.00110 0.00000 0.00258 0.00255 1.92960 A11 1.89006 0.00104 0.00000 0.00086 0.00068 1.89074 A12 1.88139 -0.00046 0.00000 -0.00128 -0.00111 1.88028 A13 1.97849 -0.00007 0.00000 0.00068 0.00042 1.97891 A14 1.98347 -0.00113 0.00000 -0.01300 -0.01309 1.97038 A15 1.95361 0.00112 0.00000 0.01426 0.01417 1.96778 A16 1.84321 -0.00143 0.00000 -0.02510 -0.02534 1.81786 A17 1.78454 0.00166 0.00000 0.02561 0.02536 1.80990 A18 1.90709 0.00000 0.00000 -0.00062 -0.00055 1.90654 A19 1.93287 -0.00016 0.00000 0.00116 0.00116 1.93403 A20 1.94037 -0.00026 0.00000 -0.00021 -0.00021 1.94016 A21 1.94196 0.00055 0.00000 -0.00147 -0.00147 1.94049 A22 1.87835 0.00015 0.00000 0.00033 0.00033 1.87867 A23 1.88312 -0.00017 0.00000 -0.00023 -0.00023 1.88289 A24 1.88470 -0.00013 0.00000 0.00046 0.00046 1.88516 D1 -3.11218 0.00017 0.00000 0.00827 0.00819 -3.10399 D2 1.03327 0.00008 0.00000 -0.00875 -0.00882 1.02445 D3 -1.02609 -0.00055 0.00000 -0.01039 -0.01024 -1.03633 D4 -1.01747 0.00031 0.00000 0.00787 0.00779 -1.00968 D5 3.12798 0.00022 0.00000 -0.00915 -0.00921 3.11877 D6 1.06862 -0.00041 0.00000 -0.01078 -0.01064 1.05798 D7 1.08228 0.00033 0.00000 0.00718 0.00710 1.08939 D8 -1.05545 0.00024 0.00000 -0.00984 -0.00990 -1.06535 D9 -3.11481 -0.00039 0.00000 -0.01147 -0.01133 -3.12614 D10 2.01062 -0.00387 0.00000 0.00000 0.00001 2.01062 D11 -0.09423 -0.00105 0.00000 0.04276 0.04269 -0.05154 D12 -2.26502 -0.00107 0.00000 0.04235 0.04244 -2.22258 D13 -2.14173 -0.00104 0.00000 0.03183 0.03178 -2.10995 D14 2.03661 0.00178 0.00000 0.07459 0.07447 2.11107 D15 -0.13419 0.00176 0.00000 0.07418 0.07421 -0.05997 D16 -0.08564 -0.00160 0.00000 0.03227 0.03230 -0.05334 D17 -2.19048 0.00122 0.00000 0.07503 0.07499 -2.11550 D18 1.92191 0.00120 0.00000 0.07461 0.07473 1.99664 D19 -1.00769 0.00002 0.00000 -0.00019 -0.00016 -1.00785 D20 1.07965 -0.00006 0.00000 0.00085 0.00088 1.08053 D21 -3.10209 -0.00003 0.00000 0.00029 0.00032 -3.10176 D22 3.12905 0.00022 0.00000 -0.01038 -0.01046 3.11859 D23 -1.06680 0.00014 0.00000 -0.00934 -0.00942 -1.07622 D24 1.03465 0.00018 0.00000 -0.00989 -0.00998 1.02468 D25 1.06763 -0.00014 0.00000 -0.01211 -0.01206 1.05557 D26 -3.12821 -0.00022 0.00000 -0.01107 -0.01102 -3.13923 D27 -1.02676 -0.00018 0.00000 -0.01163 -0.01157 -1.03834 Item Value Threshold Converged? Maximum Force 0.002080 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.093948 0.001800 NO RMS Displacement 0.026086 0.001200 NO Predicted change in Energy=-2.810038D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063313 -0.373930 -0.111788 2 6 0 0.092713 0.032950 1.358928 3 6 0 1.534426 -0.211201 1.842947 4 35 0 2.499161 1.462220 2.329050 5 6 0 -0.908947 -0.709769 2.253144 6 1 0 -1.074912 -0.166013 -0.467278 7 1 0 0.635257 0.173050 -0.749804 8 1 0 0.123995 -1.443641 -0.245635 9 1 0 -1.934460 -0.520656 1.927547 10 1 0 -0.743914 -1.790832 2.217935 11 1 0 -0.822760 -0.388526 3.294074 12 1 0 -0.119606 1.100707 1.437512 13 1 0 2.162882 -0.669439 1.084653 14 1 0 1.577587 -0.806014 2.750830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533917 0.000000 3 C 2.529870 1.540267 0.000000 4 Br 3.986905 2.962253 1.991819 0.000000 5 C 2.533927 1.534463 2.527232 4.042090 0.000000 6 H 1.092216 2.176686 3.485374 4.821264 2.779193 7 H 1.092818 2.181910 2.771013 3.823014 3.490219 8 H 1.094203 2.180808 2.805424 4.551312 2.801684 9 H 2.771571 2.176978 3.483689 4.873396 1.092453 10 H 2.810416 2.182663 2.797622 4.594804 1.094153 11 H 3.489537 2.181862 2.773723 3.923224 1.092777 12 H 2.139640 1.091495 2.149722 2.789887 2.136853 13 H 2.544552 2.203220 1.086254 2.491099 3.286811 14 H 3.327737 2.201387 1.086240 2.484367 2.537677 6 7 8 9 10 6 H 0.000000 7 H 1.766200 0.000000 8 H 1.766023 1.768973 0.000000 9 H 2.569005 3.775298 3.132389 0.000000 10 H 3.155941 3.816597 2.634955 1.764956 0.000000 11 H 3.776356 4.335219 3.813024 1.766559 1.769394 12 H 2.478996 2.492933 3.060398 2.482468 3.059382 13 H 3.625637 2.531533 2.554627 4.185788 3.315315 14 H 4.219192 3.755129 3.390915 3.618521 2.577443 11 12 13 14 11 H 0.000000 12 H 2.481746 0.000000 13 H 3.724850 2.909928 0.000000 14 H 2.496212 2.870689 1.771263 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8649278 1.3061323 1.1860093 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 321.7768971237 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.99D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.002519 -0.005878 0.005721 Rot= 0.999997 -0.000579 0.002319 -0.001114 Ang= -0.30 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04496014 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000408420 0.000698991 -0.000009821 2 6 -0.000309556 -0.001043696 -0.000185215 3 6 -0.000233702 0.000217981 0.000821836 4 35 0.000156714 0.000063860 -0.000485846 5 6 0.000089199 0.000169310 0.000115473 6 1 -0.000081333 -0.000063498 -0.000054321 7 1 -0.000079306 0.000011795 0.000034290 8 1 -0.000080492 -0.000027142 -0.000028229 9 1 0.000036067 0.000028930 -0.000021078 10 1 0.000019364 -0.000085057 0.000017581 11 1 -0.000045972 -0.000081369 -0.000050675 12 1 0.000175045 0.000104295 -0.000024129 13 1 0.000009698 0.000055560 -0.000065496 14 1 -0.000064145 -0.000049960 -0.000064371 ------------------------------------------------------------------- Cartesian Forces: Max 0.001043696 RMS 0.000270733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000649076 RMS 0.000142386 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 33 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.81D-04 DEPred=-2.81D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 1.0163D+00 5.4064D-01 Trust test= 9.98D-01 RLast= 1.80D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00275 0.00323 0.01359 0.03917 0.04098 Eigenvalues --- 0.04612 0.04711 0.05049 0.05414 0.05477 Eigenvalues --- 0.05559 0.11357 0.12147 0.12618 0.12631 Eigenvalues --- 0.14081 0.14584 0.15216 0.15820 0.17276 Eigenvalues --- 0.17677 0.18586 0.19971 0.27359 0.28349 Eigenvalues --- 0.30896 0.33849 0.33990 0.34142 0.34417 Eigenvalues --- 0.34566 0.34758 0.34967 0.35175 0.35485 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.78094725D-06 EMin= 2.74939905D-03 Quartic linear search produced a step of 0.03204. Iteration 1 RMS(Cart)= 0.00159624 RMS(Int)= 0.00000351 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89868 -0.00012 0.00004 -0.00063 -0.00059 2.89809 R2 2.06399 0.00008 -0.00001 0.00028 0.00027 2.06426 R3 2.06513 -0.00007 0.00000 -0.00022 -0.00021 2.06491 R4 2.06774 0.00002 0.00000 0.00005 0.00005 2.06780 R5 2.91068 -0.00010 0.00003 -0.00007 -0.00004 2.91064 R6 2.89971 -0.00004 -0.00002 -0.00034 -0.00036 2.89936 R7 2.06263 0.00007 -0.00001 0.00025 0.00025 2.06287 R8 3.76399 0.00001 -0.00001 0.00001 0.00000 3.76400 R9 2.05272 0.00003 -0.00001 0.00010 0.00010 2.05282 R10 2.05270 -0.00003 0.00001 -0.00012 -0.00012 2.05258 R11 2.06444 -0.00002 0.00000 -0.00007 -0.00007 2.06436 R12 2.06765 0.00009 -0.00001 0.00029 0.00028 2.06793 R13 2.06505 -0.00008 0.00001 -0.00023 -0.00022 2.06483 A1 1.93455 0.00005 -0.00003 0.00016 0.00013 1.93468 A2 1.94119 -0.00001 -0.00002 -0.00001 -0.00003 1.94116 A3 1.93820 0.00004 0.00003 0.00044 0.00047 1.93867 A4 1.88257 -0.00002 0.00002 -0.00015 -0.00014 1.88244 A5 1.88056 -0.00009 0.00003 -0.00103 -0.00100 1.87956 A6 1.88439 0.00002 -0.00002 0.00055 0.00053 1.88492 A7 1.93313 -0.00001 -0.00028 0.00060 0.00032 1.93345 A8 1.94331 0.00026 0.00090 0.00009 0.00099 1.94430 A9 1.88466 -0.00020 -0.00072 0.00019 -0.00054 1.88412 A10 1.92960 -0.00004 0.00008 0.00005 0.00013 1.92973 A11 1.89074 -0.00008 0.00002 -0.00178 -0.00176 1.88898 A12 1.88028 0.00007 -0.00004 0.00080 0.00077 1.88105 A13 1.97891 -0.00004 0.00001 -0.00009 -0.00009 1.97882 A14 1.97038 -0.00016 -0.00042 -0.00007 -0.00049 1.96989 A15 1.96778 0.00007 0.00045 -0.00056 -0.00011 1.96767 A16 1.81786 -0.00022 -0.00081 -0.00022 -0.00104 1.81682 A17 1.80990 0.00032 0.00081 0.00068 0.00148 1.81138 A18 1.90654 0.00005 -0.00002 0.00037 0.00035 1.90689 A19 1.93403 -0.00008 0.00004 -0.00050 -0.00046 1.93357 A20 1.94016 0.00000 -0.00001 0.00007 0.00006 1.94022 A21 1.94049 0.00011 -0.00005 0.00069 0.00065 1.94114 A22 1.87867 0.00003 0.00001 0.00009 0.00010 1.87877 A23 1.88289 -0.00001 -0.00001 0.00004 0.00003 1.88292 A24 1.88516 -0.00005 0.00001 -0.00040 -0.00039 1.88477 D1 -3.10399 0.00009 0.00026 -0.00293 -0.00267 -3.10667 D2 1.02445 -0.00003 -0.00028 -0.00349 -0.00378 1.02068 D3 -1.03633 -0.00013 -0.00033 -0.00463 -0.00496 -1.04129 D4 -1.00968 0.00009 0.00025 -0.00302 -0.00278 -1.01245 D5 3.11877 -0.00003 -0.00030 -0.00358 -0.00388 3.11489 D6 1.05798 -0.00013 -0.00034 -0.00473 -0.00506 1.05292 D7 1.08939 0.00014 0.00023 -0.00204 -0.00181 1.08757 D8 -1.06535 0.00002 -0.00032 -0.00260 -0.00292 -1.06827 D9 -3.12614 -0.00009 -0.00036 -0.00374 -0.00410 -3.13024 D10 2.01062 -0.00065 0.00000 0.00000 -0.00000 2.01062 D11 -0.05154 -0.00022 0.00137 0.00041 0.00177 -0.04977 D12 -2.22258 -0.00022 0.00136 0.00041 0.00178 -2.22081 D13 -2.10995 -0.00036 0.00102 0.00057 0.00159 -2.10836 D14 2.11107 0.00007 0.00239 0.00098 0.00336 2.11443 D15 -0.05997 0.00007 0.00238 0.00099 0.00337 -0.05661 D16 -0.05334 -0.00035 0.00103 0.00051 0.00154 -0.05180 D17 -2.11550 0.00008 0.00240 0.00091 0.00331 -2.11218 D18 1.99664 0.00008 0.00239 0.00092 0.00332 1.99996 D19 -1.00785 0.00007 -0.00001 -0.00003 -0.00003 -1.00789 D20 1.08053 0.00005 0.00003 -0.00020 -0.00018 1.08035 D21 -3.10176 0.00006 0.00001 -0.00020 -0.00019 -3.10195 D22 3.11859 -0.00007 -0.00034 -0.00090 -0.00124 3.11735 D23 -1.07622 -0.00008 -0.00030 -0.00108 -0.00138 -1.07760 D24 1.02468 -0.00007 -0.00032 -0.00108 -0.00140 1.02328 D25 1.05557 0.00001 -0.00039 0.00074 0.00036 1.05593 D26 -3.13923 -0.00000 -0.00035 0.00057 0.00021 -3.13902 D27 -1.03834 0.00001 -0.00037 0.00057 0.00020 -1.03814 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.005744 0.001800 NO RMS Displacement 0.001596 0.001200 NO Predicted change in Energy=-1.161534D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062990 -0.374282 -0.111817 2 6 0 0.092761 0.032146 1.358727 3 6 0 1.534355 -0.211588 1.843249 4 35 0 2.498169 1.462171 2.330017 5 6 0 -0.909152 -0.709113 2.253544 6 1 0 -1.075489 -0.169052 -0.466745 7 1 0 0.633505 0.175059 -0.749878 8 1 0 0.126321 -1.443533 -0.246742 9 1 0 -1.934394 -0.518896 1.927867 10 1 0 -0.745275 -1.790513 2.218708 11 1 0 -0.822703 -0.388058 3.294386 12 1 0 -0.117678 1.100459 1.436645 13 1 0 2.163351 -0.667869 1.084151 14 1 0 1.577329 -0.808024 2.750002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533604 0.000000 3 C 2.529874 1.540247 0.000000 4 Br 3.986809 2.962155 1.991821 0.000000 5 C 2.534370 1.534273 2.527173 4.041060 0.000000 6 H 1.092358 2.176611 3.485565 4.822219 2.778364 7 H 1.092705 2.181523 2.772244 3.823530 3.490286 8 H 1.094231 2.180891 2.805051 4.550655 2.804105 9 H 2.771890 2.176448 3.483363 4.871752 1.092414 10 H 2.811151 2.182649 2.798336 4.594809 1.094301 11 H 3.489924 2.182068 2.773565 3.921932 1.092659 12 H 2.139061 1.091626 2.148489 2.787760 2.137360 13 H 2.544234 2.202897 1.086305 2.490252 3.287774 14 H 3.326978 2.201244 1.086179 2.485583 2.537487 6 7 8 9 10 6 H 0.000000 7 H 1.766136 0.000000 8 H 1.765517 1.769244 0.000000 9 H 2.567932 3.774387 3.135351 0.000000 10 H 3.154336 3.817985 2.637900 1.765107 0.000000 11 H 3.775973 4.335172 3.815005 1.766451 1.769169 12 H 2.480313 2.490285 3.060265 2.482754 3.059937 13 H 3.625490 2.532710 2.553903 4.186354 3.317778 14 H 4.218197 3.755851 3.389656 3.618245 2.577216 11 12 13 14 11 H 0.000000 12 H 2.482730 0.000000 13 H 3.725581 2.907632 0.000000 14 H 2.496573 2.870585 1.771476 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8626698 1.3064746 1.1862536 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 321.7942605694 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.01D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000149 -0.000349 0.000251 Rot= 1.000000 -0.000014 0.000138 -0.000054 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) = -2732.04496135 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000174689 0.000527345 -0.000107631 2 6 -0.000141224 -0.000680152 -0.000004684 3 6 -0.000147970 0.000140218 0.000545063 4 35 0.000134832 0.000032995 -0.000392280 5 6 0.000022492 0.000027247 -0.000001175 6 1 -0.000013388 -0.000010649 -0.000009889 7 1 -0.000010109 -0.000002419 -0.000000488 8 1 -0.000013890 -0.000012599 -0.000012725 9 1 -0.000006970 -0.000001581 0.000001556 10 1 0.000001340 -0.000004486 -0.000009420 11 1 -0.000009214 -0.000009343 -0.000006021 12 1 0.000005563 0.000006537 -0.000004893 13 1 -0.000007049 -0.000005390 -0.000000638 14 1 0.000010898 -0.000007722 0.000003225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000680152 RMS 0.000177118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000535491 RMS 0.000110318 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 33 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.21D-06 DEPred=-1.16D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-02 DXNew= 1.0163D+00 4.2043D-02 Trust test= 1.04D+00 RLast= 1.40D-02 DXMaxT set to 6.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00270 0.00327 0.01355 0.03906 0.04110 Eigenvalues --- 0.04583 0.04726 0.05045 0.05315 0.05471 Eigenvalues --- 0.05559 0.11355 0.12143 0.12627 0.12646 Eigenvalues --- 0.14021 0.14629 0.15039 0.15711 0.17320 Eigenvalues --- 0.17683 0.18655 0.19965 0.27437 0.28361 Eigenvalues --- 0.30875 0.33814 0.33999 0.34146 0.34368 Eigenvalues --- 0.34585 0.34751 0.34941 0.35133 0.35522 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.38110857D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04748 -0.04748 Iteration 1 RMS(Cart)= 0.00017952 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89809 -0.00002 -0.00003 -0.00006 -0.00008 2.89801 R2 2.06426 0.00001 0.00001 0.00003 0.00005 2.06430 R3 2.06491 -0.00001 -0.00001 -0.00001 -0.00002 2.06489 R4 2.06780 0.00001 0.00000 0.00003 0.00003 2.06783 R5 2.91064 0.00001 -0.00000 0.00007 0.00006 2.91071 R6 2.89936 -0.00002 -0.00002 -0.00008 -0.00010 2.89926 R7 2.06287 0.00000 0.00001 0.00001 0.00002 2.06289 R8 3.76400 -0.00000 0.00000 -0.00005 -0.00005 3.76394 R9 2.05282 -0.00000 0.00000 -0.00000 0.00000 2.05282 R10 2.05258 0.00001 -0.00001 0.00002 0.00002 2.05260 R11 2.06436 0.00001 -0.00000 0.00002 0.00002 2.06438 R12 2.06793 0.00000 0.00001 0.00001 0.00002 2.06795 R13 2.06483 -0.00001 -0.00001 -0.00002 -0.00003 2.06480 A1 1.93468 0.00001 0.00001 0.00002 0.00003 1.93471 A2 1.94116 0.00001 -0.00000 0.00008 0.00008 1.94124 A3 1.93867 0.00001 0.00002 0.00007 0.00009 1.93876 A4 1.88244 -0.00001 -0.00001 -0.00003 -0.00004 1.88240 A5 1.87956 -0.00002 -0.00005 -0.00016 -0.00021 1.87935 A6 1.88492 -0.00000 0.00003 0.00001 0.00004 1.88495 A7 1.93345 -0.00006 0.00002 -0.00004 -0.00003 1.93342 A8 1.94430 0.00021 0.00005 -0.00007 -0.00003 1.94427 A9 1.88412 -0.00016 -0.00003 -0.00002 -0.00005 1.88407 A10 1.92973 0.00000 0.00001 0.00009 0.00010 1.92983 A11 1.88898 -0.00000 -0.00008 0.00001 -0.00008 1.88890 A12 1.88105 0.00001 0.00004 0.00004 0.00008 1.88113 A13 1.97882 -0.00000 -0.00000 -0.00000 -0.00001 1.97881 A14 1.96989 -0.00012 -0.00002 -0.00009 -0.00011 1.96978 A15 1.96767 0.00012 -0.00001 0.00010 0.00010 1.96777 A16 1.81682 -0.00019 -0.00005 0.00011 0.00006 1.81688 A17 1.81138 0.00019 0.00007 -0.00004 0.00003 1.81141 A18 1.90689 -0.00001 0.00002 -0.00009 -0.00007 1.90682 A19 1.93357 0.00000 -0.00002 0.00002 0.00000 1.93357 A20 1.94022 -0.00001 0.00000 -0.00008 -0.00008 1.94014 A21 1.94114 0.00002 0.00003 0.00012 0.00015 1.94129 A22 1.87877 -0.00000 0.00000 -0.00005 -0.00005 1.87872 A23 1.88292 -0.00001 0.00000 -0.00004 -0.00004 1.88288 A24 1.88477 -0.00000 -0.00002 0.00002 0.00000 1.88477 D1 -3.10667 0.00008 -0.00013 -0.00001 -0.00013 -3.10680 D2 1.02068 -0.00003 -0.00018 -0.00004 -0.00022 1.02046 D3 -1.04129 -0.00006 -0.00024 -0.00004 -0.00027 -1.04157 D4 -1.01245 0.00008 -0.00013 0.00002 -0.00011 -1.01256 D5 3.11489 -0.00003 -0.00018 -0.00001 -0.00020 3.11470 D6 1.05292 -0.00006 -0.00024 -0.00001 -0.00025 1.05267 D7 1.08757 0.00009 -0.00009 0.00014 0.00005 1.08762 D8 -1.06827 -0.00002 -0.00014 0.00010 -0.00004 -1.06830 D9 -3.13024 -0.00005 -0.00019 0.00011 -0.00009 -3.13033 D10 2.01062 -0.00054 -0.00000 0.00000 -0.00000 2.01062 D11 -0.04977 -0.00020 0.00008 -0.00008 0.00000 -0.04976 D12 -2.22081 -0.00020 0.00008 0.00002 0.00011 -2.22070 D13 -2.10836 -0.00031 0.00008 -0.00006 0.00001 -2.10835 D14 2.11443 0.00002 0.00016 -0.00014 0.00002 2.11445 D15 -0.05661 0.00002 0.00016 -0.00004 0.00012 -0.05649 D16 -0.05180 -0.00030 0.00007 0.00005 0.00012 -0.05168 D17 -2.11218 0.00003 0.00016 -0.00003 0.00013 -2.11206 D18 1.99996 0.00003 0.00016 0.00007 0.00023 2.00019 D19 -1.00789 0.00005 -0.00000 -0.00029 -0.00029 -1.00818 D20 1.08035 0.00004 -0.00001 -0.00040 -0.00040 1.07995 D21 -3.10195 0.00005 -0.00001 -0.00034 -0.00035 -3.10230 D22 3.11735 -0.00002 -0.00006 -0.00025 -0.00031 3.11703 D23 -1.07760 -0.00003 -0.00007 -0.00035 -0.00042 -1.07802 D24 1.02328 -0.00002 -0.00007 -0.00030 -0.00037 1.02291 D25 1.05593 -0.00002 0.00002 -0.00034 -0.00032 1.05561 D26 -3.13902 -0.00003 0.00001 -0.00044 -0.00043 -3.13945 D27 -1.03814 -0.00003 0.00001 -0.00038 -0.00037 -1.03851 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000697 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-1.822981D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5336 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0924 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0927 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0942 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5402 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5343 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0916 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9918 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0863 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0862 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0924 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0943 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0927 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.8488 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.2201 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.0775 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.8559 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.691 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9978 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.7785 -DE/DX = -0.0001 ! ! A8 A(1,2,5) 111.4002 -DE/DX = 0.0002 ! ! A9 A(1,2,12) 107.952 -DE/DX = -0.0002 ! ! A10 A(3,2,5) 110.5655 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.2304 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.7762 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.378 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.8664 -DE/DX = -0.0001 ! ! A15 A(2,3,14) 112.739 -DE/DX = 0.0001 ! ! A16 A(4,3,13) 104.0961 -DE/DX = -0.0002 ! ! A17 A(4,3,14) 103.7845 -DE/DX = 0.0002 ! ! A18 A(13,3,14) 109.2568 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.7854 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.1664 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.2192 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.6457 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.8832 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9894 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -177.9989 -DE/DX = 0.0001 ! ! D2 D(6,1,2,5) 58.4806 -DE/DX = 0.0 ! ! D3 D(6,1,2,12) -59.6617 -DE/DX = -0.0001 ! ! D4 D(7,1,2,3) -58.0092 -DE/DX = 0.0001 ! ! D5 D(7,1,2,5) 178.4702 -DE/DX = 0.0 ! ! D6 D(7,1,2,12) 60.328 -DE/DX = -0.0001 ! ! D7 D(8,1,2,3) 62.3134 -DE/DX = 0.0001 ! ! D8 D(8,1,2,5) -61.2072 -DE/DX = 0.0 ! ! D9 D(8,1,2,12) -179.3494 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 115.2001 -DE/DX = -0.0005 ! ! D11 D(1,2,3,13) -2.8514 -DE/DX = -0.0002 ! ! D12 D(1,2,3,14) -127.2429 -DE/DX = -0.0002 ! ! D13 D(5,2,3,4) -120.8003 -DE/DX = -0.0003 ! ! D14 D(5,2,3,13) 121.1482 -DE/DX = 0.0 ! ! D15 D(5,2,3,14) -3.2434 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -2.9678 -DE/DX = -0.0003 ! ! D17 D(12,2,3,13) -121.0193 -DE/DX = 0.0 ! ! D18 D(12,2,3,14) 114.5892 -DE/DX = 0.0 ! ! D19 D(1,2,5,9) -57.7476 -DE/DX = 0.0 ! ! D20 D(1,2,5,10) 61.8997 -DE/DX = 0.0 ! ! D21 D(1,2,5,11) -177.7288 -DE/DX = 0.0 ! ! D22 D(3,2,5,9) 178.6107 -DE/DX = 0.0 ! ! D23 D(3,2,5,10) -61.742 -DE/DX = 0.0 ! ! D24 D(3,2,5,11) 58.6295 -DE/DX = 0.0 ! ! D25 D(12,2,5,9) 60.5003 -DE/DX = 0.0 ! ! D26 D(12,2,5,10) -179.8524 -DE/DX = 0.0 ! ! D27 D(12,2,5,11) -59.481 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00845479 RMS(Int)= 0.00623322 Iteration 2 RMS(Cart)= 0.00006824 RMS(Int)= 0.00623299 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00623299 Iteration 1 RMS(Cart)= 0.00531903 RMS(Int)= 0.00392582 Iteration 2 RMS(Cart)= 0.00334766 RMS(Int)= 0.00435943 Iteration 3 RMS(Cart)= 0.00210731 RMS(Int)= 0.00499556 Iteration 4 RMS(Cart)= 0.00132668 RMS(Int)= 0.00549239 Iteration 5 RMS(Cart)= 0.00083529 RMS(Int)= 0.00583335 Iteration 6 RMS(Cart)= 0.00052593 RMS(Int)= 0.00605721 Iteration 7 RMS(Cart)= 0.00033116 RMS(Int)= 0.00620139 Iteration 8 RMS(Cart)= 0.00020852 RMS(Int)= 0.00629336 Iteration 9 RMS(Cart)= 0.00013130 RMS(Int)= 0.00635171 Iteration 10 RMS(Cart)= 0.00008268 RMS(Int)= 0.00638863 Iteration 11 RMS(Cart)= 0.00005206 RMS(Int)= 0.00641195 Iteration 12 RMS(Cart)= 0.00003278 RMS(Int)= 0.00642666 Iteration 13 RMS(Cart)= 0.00002064 RMS(Int)= 0.00643593 Iteration 14 RMS(Cart)= 0.00001300 RMS(Int)= 0.00644177 Iteration 15 RMS(Cart)= 0.00000819 RMS(Int)= 0.00644545 Iteration 16 RMS(Cart)= 0.00000515 RMS(Int)= 0.00644777 Iteration 17 RMS(Cart)= 0.00000325 RMS(Int)= 0.00644923 Iteration 18 RMS(Cart)= 0.00000204 RMS(Int)= 0.00645015 Iteration 19 RMS(Cart)= 0.00000129 RMS(Int)= 0.00645073 Iteration 20 RMS(Cart)= 0.00000081 RMS(Int)= 0.00645109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075775 -0.384802 -0.109224 2 6 0 0.102177 0.043844 1.352452 3 6 0 1.544064 -0.204835 1.833687 4 35 0 2.488904 1.457269 2.392650 5 6 0 -0.900639 -0.702216 2.242168 6 1 0 -1.092773 -0.182271 -0.452751 7 1 0 0.612856 0.152623 -0.765718 8 1 0 0.108623 -1.456588 -0.230359 9 1 0 -1.925564 -0.509989 1.916641 10 1 0 -0.736926 -1.783441 2.201274 11 1 0 -0.815153 -0.387168 3.284911 12 1 0 -0.106652 1.111884 1.438224 13 1 0 2.181318 -0.659267 1.080379 14 1 0 1.573651 -0.806136 2.737781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533591 0.000000 3 C 2.535975 1.540282 0.000000 4 Br 4.028670 2.962474 1.991922 0.000000 5 C 2.512010 1.534223 2.528007 4.021819 0.000000 6 H 1.092389 2.176646 3.490160 4.859301 2.751335 7 H 1.092714 2.181575 2.784211 3.898326 3.474018 8 H 1.094259 2.180970 2.808499 4.586555 2.775082 9 H 2.746183 2.176413 3.484010 4.856359 1.092424 10 H 2.780596 2.182559 2.798220 4.576550 1.094313 11 H 3.473735 2.182123 2.775825 3.887785 1.092646 12 H 2.153048 1.091639 2.148256 2.786957 2.137218 13 H 2.566117 2.211609 1.086311 2.509261 3.293942 14 H 3.317162 2.192450 1.086197 2.465726 2.525578 6 7 8 9 10 6 H 0.000000 7 H 1.766146 0.000000 8 H 1.765416 1.769300 0.000000 9 H 2.532777 3.752024 3.105411 0.000000 10 H 3.119971 3.791214 2.595116 1.765094 0.000000 11 H 3.753554 4.328762 3.788687 1.766426 1.769171 12 H 2.494606 2.509030 3.070434 2.483505 3.059803 13 H 3.646599 2.554861 2.578725 4.193817 3.322096 14 H 4.204583 3.757240 3.373315 3.606450 2.565488 11 12 13 14 11 H 0.000000 12 H 2.481810 0.000000 13 H 3.729991 2.915447 0.000000 14 H 2.486216 2.862003 1.771387 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9512634 1.2983146 1.1819722 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 321.6380211457 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.82D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.027941 0.032686 0.019971 Rot= 0.999973 -0.005520 0.004767 -0.000645 Ang= -0.84 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) = -2732.04464745 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002037444 0.002882044 -0.001220751 2 6 -0.001691318 -0.003504917 -0.000506991 3 6 -0.001638127 -0.000405237 0.004227596 4 35 0.000609157 0.000249517 -0.001916135 5 6 0.000240290 0.000788474 0.002313316 6 1 0.000099117 0.000026070 0.000098795 7 1 -0.000030601 -0.000145706 -0.000478400 8 1 0.000066415 0.000146076 0.000267395 9 1 0.000089414 0.000091900 0.000013923 10 1 0.000109509 0.000115249 -0.000062862 11 1 -0.000242055 -0.000164930 0.000263061 12 1 -0.000091419 -0.000139542 -0.001575155 13 1 0.000245998 0.001511202 -0.000565391 14 1 0.000196176 -0.001450201 -0.000858402 ------------------------------------------------------------------- Cartesian Forces: Max 0.004227596 RMS 0.001280126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003383235 RMS 0.000875795 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 34 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00270 0.00327 0.01355 0.03909 0.04110 Eigenvalues --- 0.04583 0.04727 0.05048 0.05314 0.05474 Eigenvalues --- 0.05561 0.11372 0.12142 0.12628 0.12661 Eigenvalues --- 0.14021 0.14625 0.15039 0.15713 0.17310 Eigenvalues --- 0.17673 0.18635 0.19991 0.27431 0.28350 Eigenvalues --- 0.30866 0.33814 0.33999 0.34146 0.34368 Eigenvalues --- 0.34584 0.34752 0.34942 0.35133 0.35521 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.47237268D-04 EMin= 2.70402475D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02581010 RMS(Int)= 0.00054825 Iteration 2 RMS(Cart)= 0.00054471 RMS(Int)= 0.00009298 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00009298 Iteration 1 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89807 0.00021 0.00000 -0.00016 -0.00016 2.89791 R2 2.06432 -0.00012 0.00000 0.00028 0.00028 2.06459 R3 2.06493 0.00020 0.00000 -0.00024 -0.00024 2.06469 R4 2.06785 -0.00016 0.00000 0.00038 0.00038 2.06823 R5 2.91071 -0.00026 0.00000 0.00131 0.00131 2.91202 R6 2.89926 0.00093 0.00000 -0.00173 -0.00173 2.89753 R7 2.06290 -0.00024 0.00000 0.00018 0.00018 2.06308 R8 3.76419 -0.00004 0.00000 -0.00096 -0.00096 3.76322 R9 2.05283 -0.00010 0.00000 -0.00012 -0.00012 2.05271 R10 2.05262 0.00009 0.00000 0.00031 0.00031 2.05292 R11 2.06438 -0.00007 0.00000 0.00015 0.00015 2.06454 R12 2.06795 -0.00010 0.00000 0.00005 0.00005 2.06800 R13 2.06480 0.00018 0.00000 -0.00013 -0.00013 2.06467 A1 1.93471 -0.00016 0.00000 -0.00053 -0.00053 1.93418 A2 1.94124 0.00077 0.00000 0.00023 0.00023 1.94146 A3 1.93877 -0.00050 0.00000 0.00181 0.00181 1.94058 A4 1.88241 -0.00021 0.00000 0.00012 0.00012 1.88253 A5 1.87933 0.00022 0.00000 -0.00169 -0.00169 1.87765 A6 1.88496 -0.00013 0.00000 -0.00004 -0.00004 1.88492 A7 1.94044 -0.00151 0.00000 -0.00882 -0.00908 1.93136 A8 1.91873 0.00338 0.00000 0.02778 0.02785 1.94658 A9 1.90303 -0.00141 0.00000 -0.02225 -0.02233 1.88069 A10 1.93070 -0.00108 0.00000 0.00311 0.00308 1.93378 A11 1.88861 0.00103 0.00000 -0.00077 -0.00096 1.88765 A12 1.88091 -0.00045 0.00000 0.00023 0.00040 1.88130 A13 1.97903 -0.00015 0.00000 0.00014 -0.00013 1.97890 A14 1.98234 -0.00100 0.00000 -0.01397 -0.01407 1.96828 A15 1.95512 0.00100 0.00000 0.01479 0.01470 1.96982 A16 1.83941 -0.00115 0.00000 -0.02423 -0.02449 1.81492 A17 1.78793 0.00142 0.00000 0.02590 0.02565 1.81358 A18 1.90672 0.00000 0.00000 -0.00087 -0.00080 1.90592 A19 1.93357 -0.00016 0.00000 0.00081 0.00081 1.93438 A20 1.94014 -0.00027 0.00000 -0.00098 -0.00098 1.93916 A21 1.94129 0.00056 0.00000 0.00048 0.00048 1.94177 A22 1.87872 0.00015 0.00000 -0.00008 -0.00008 1.87864 A23 1.88288 -0.00017 0.00000 -0.00057 -0.00057 1.88231 A24 1.88477 -0.00012 0.00000 0.00032 0.00032 1.88509 D1 -3.11598 0.00007 0.00000 0.00623 0.00614 -3.10984 D2 1.02324 0.00011 0.00000 -0.01103 -0.01109 1.01215 D3 -1.03518 -0.00048 0.00000 -0.01429 -0.01415 -1.04932 D4 -1.02174 0.00020 0.00000 0.00618 0.00609 -1.01565 D5 3.11749 0.00025 0.00000 -0.01108 -0.01114 3.10635 D6 1.05907 -0.00034 0.00000 -0.01434 -0.01420 1.04487 D7 1.07846 0.00023 0.00000 0.00751 0.00742 1.08588 D8 -1.06550 0.00027 0.00000 -0.00975 -0.00981 -1.07531 D9 -3.12392 -0.00032 0.00000 -0.01301 -0.01287 -3.13679 D10 2.07345 -0.00317 0.00000 0.00000 0.00001 2.07345 D11 -0.02591 -0.00077 0.00000 0.04261 0.04254 0.01662 D12 -2.19653 -0.00080 0.00000 0.04289 0.04299 -2.15354 D13 -2.07268 -0.00065 0.00000 0.03153 0.03148 -2.04120 D14 2.11114 0.00175 0.00000 0.07414 0.07401 2.18515 D15 -0.05947 0.00172 0.00000 0.07442 0.07446 0.01499 D16 -0.01596 -0.00119 0.00000 0.03312 0.03315 0.01719 D17 -2.11532 0.00121 0.00000 0.07573 0.07568 -2.03964 D18 1.99725 0.00118 0.00000 0.07601 0.07613 2.07338 D19 -1.01370 -0.00005 0.00000 -0.00175 -0.00172 -1.01542 D20 1.07443 -0.00014 0.00000 -0.00195 -0.00192 1.07251 D21 -3.10782 -0.00010 0.00000 -0.00189 -0.00186 -3.10968 D22 3.11980 0.00027 0.00000 -0.01177 -0.01186 3.10795 D23 -1.07525 0.00018 0.00000 -0.01198 -0.01206 -1.08732 D24 1.02568 0.00022 0.00000 -0.01191 -0.01200 1.01368 D25 1.05837 -0.00011 0.00000 -0.01273 -0.01268 1.04569 D26 -3.13669 -0.00020 0.00000 -0.01294 -0.01288 3.13361 D27 -1.03575 -0.00015 0.00000 -0.01288 -0.01282 -1.04857 Item Value Threshold Converged? Maximum Force 0.002097 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 0.090805 0.001800 NO RMS Displacement 0.025824 0.001200 NO Predicted change in Energy=-2.830250D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064685 -0.389322 -0.112889 2 6 0 0.094493 0.030545 1.353403 3 6 0 1.538572 -0.210406 1.834211 4 35 0 2.467929 1.454052 2.410055 5 6 0 -0.908743 -0.694372 2.258414 6 1 0 -1.079138 -0.189789 -0.466029 7 1 0 0.628103 0.156022 -0.758173 8 1 0 0.125355 -1.459544 -0.240749 9 1 0 -1.934373 -0.496291 1.938390 10 1 0 -0.755373 -1.777497 2.228481 11 1 0 -0.813045 -0.368252 3.296786 12 1 0 -0.111243 1.100805 1.417469 13 1 0 2.179548 -0.612857 1.055033 14 1 0 1.590708 -0.854187 2.707713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533506 0.000000 3 C 2.528566 1.540973 0.000000 4 Br 4.022115 2.962445 1.991412 0.000000 5 C 2.535462 1.533308 2.530518 4.005076 0.000000 6 H 1.092536 2.176302 3.484814 4.853426 2.776009 7 H 1.092588 2.181568 2.771945 3.886838 3.490683 8 H 1.094458 2.182347 2.804101 4.582952 2.810812 9 H 2.777575 2.176250 3.486249 4.838033 1.092505 10 H 2.808218 2.181066 2.805959 4.567882 1.094339 11 H 3.490899 2.181605 2.773832 3.856407 1.092579 12 H 2.136503 1.091736 2.148218 2.786061 2.136786 13 H 2.539802 2.202372 1.086248 2.488244 3.315466 14 H 3.303365 2.203534 1.086360 2.487184 2.544536 6 7 8 9 10 6 H 0.000000 7 H 1.766241 0.000000 8 H 1.764605 1.769332 0.000000 9 H 2.570331 3.776672 3.149442 0.000000 10 H 3.144204 3.817408 2.640809 1.765129 0.000000 11 H 3.776431 4.335259 3.819119 1.766072 1.769342 12 H 2.479923 2.484485 3.059584 2.479088 3.058964 13 H 3.621001 2.507164 2.572088 4.209305 3.368550 14 H 4.200254 3.736241 3.347707 3.625760 2.566371 11 12 13 14 11 H 0.000000 12 H 2.486461 0.000000 13 H 3.747119 2.883699 0.000000 14 H 2.522136 2.895403 1.770967 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8543362 1.3067039 1.1864445 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 321.7912585387 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.05D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.002563 -0.006592 0.005517 Rot= 0.999997 -0.000516 0.002336 -0.001000 Ang= -0.30 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04493041 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000209194 -0.000220559 -0.000227934 2 6 0.000280230 0.000089026 0.000026451 3 6 -0.000203049 -0.000085018 -0.000013147 4 35 0.000019906 0.000056046 0.000049586 5 6 -0.000112598 -0.000119159 0.000081611 6 1 0.000046778 0.000049324 0.000049314 7 1 0.000033241 0.000024241 0.000008260 8 1 0.000074256 0.000075669 0.000053349 9 1 0.000064370 0.000013188 -0.000009601 10 1 -0.000009366 0.000006012 0.000059891 11 1 0.000054678 0.000026569 0.000029040 12 1 0.000063818 0.000001205 -0.000011222 13 1 0.000038390 0.000118547 -0.000022541 14 1 -0.000141459 -0.000035091 -0.000073056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280230 RMS 0.000097840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000295582 RMS 0.000070843 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 34 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.83D-04 DEPred=-2.83D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 1.0163D+00 5.4760D-01 Trust test= 1.00D+00 RLast= 1.83D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00271 0.00327 0.01356 0.03917 0.04108 Eigenvalues --- 0.04586 0.04718 0.05043 0.05310 0.05468 Eigenvalues --- 0.05556 0.11353 0.12144 0.12612 0.12704 Eigenvalues --- 0.14007 0.14670 0.15030 0.15741 0.17278 Eigenvalues --- 0.17626 0.18703 0.19983 0.27334 0.28312 Eigenvalues --- 0.30883 0.33809 0.33999 0.34146 0.34366 Eigenvalues --- 0.34578 0.34750 0.34942 0.35125 0.35521 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.98097645D-06 EMin= 2.70951338D-03 Quartic linear search produced a step of 0.03423. Iteration 1 RMS(Cart)= 0.00162766 RMS(Int)= 0.00000357 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000323 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89791 0.00014 -0.00001 0.00046 0.00045 2.89836 R2 2.06459 -0.00005 0.00001 -0.00018 -0.00017 2.06443 R3 2.06469 0.00003 -0.00001 0.00006 0.00005 2.06475 R4 2.06823 -0.00007 0.00001 -0.00016 -0.00014 2.06808 R5 2.91202 -0.00030 0.00004 -0.00104 -0.00100 2.91102 R6 2.89753 0.00013 -0.00006 0.00049 0.00043 2.89796 R7 2.06308 -0.00001 0.00001 0.00001 0.00002 2.06310 R8 3.76322 0.00007 -0.00003 0.00068 0.00065 3.76387 R9 2.05271 -0.00001 -0.00000 -0.00005 -0.00006 2.05265 R10 2.05292 -0.00004 0.00001 -0.00013 -0.00012 2.05280 R11 2.06454 -0.00006 0.00001 -0.00017 -0.00016 2.06437 R12 2.06800 -0.00001 0.00000 -0.00006 -0.00006 2.06794 R13 2.06467 0.00004 -0.00000 0.00011 0.00010 2.06478 A1 1.93418 -0.00004 -0.00002 -0.00024 -0.00026 1.93392 A2 1.94146 -0.00003 0.00001 -0.00055 -0.00054 1.94092 A3 1.94058 -0.00006 0.00006 -0.00022 -0.00015 1.94042 A4 1.88253 0.00003 0.00000 0.00027 0.00027 1.88280 A5 1.87765 0.00009 -0.00006 0.00095 0.00089 1.87854 A6 1.88492 0.00002 -0.00000 -0.00015 -0.00015 1.88477 A7 1.93136 0.00008 -0.00031 0.00095 0.00063 1.93199 A8 1.94658 0.00006 0.00095 0.00035 0.00131 1.94789 A9 1.88069 -0.00002 -0.00076 -0.00004 -0.00080 1.87989 A10 1.93378 -0.00014 0.00011 -0.00056 -0.00046 1.93332 A11 1.88765 0.00000 -0.00003 -0.00052 -0.00056 1.88708 A12 1.88130 0.00002 0.00001 -0.00022 -0.00020 1.88110 A13 1.97890 0.00001 -0.00000 0.00012 0.00010 1.97900 A14 1.96828 0.00006 -0.00048 0.00070 0.00022 1.96850 A15 1.96982 -0.00020 0.00050 -0.00116 -0.00066 1.96915 A16 1.81492 -0.00003 -0.00084 -0.00089 -0.00174 1.81318 A17 1.81358 0.00008 0.00088 0.00058 0.00145 1.81503 A18 1.90592 0.00009 -0.00003 0.00069 0.00067 1.90659 A19 1.93438 -0.00005 0.00003 -0.00009 -0.00006 1.93432 A20 1.93916 0.00009 -0.00003 0.00062 0.00059 1.93975 A21 1.94177 -0.00008 0.00002 -0.00092 -0.00090 1.94087 A22 1.87864 0.00001 -0.00000 0.00031 0.00030 1.87895 A23 1.88231 0.00005 -0.00002 0.00025 0.00023 1.88254 A24 1.88509 -0.00002 0.00001 -0.00014 -0.00013 1.88497 D1 -3.10984 -0.00003 0.00021 -0.00148 -0.00127 -3.11111 D2 1.01215 0.00005 -0.00038 -0.00169 -0.00207 1.01008 D3 -1.04932 0.00001 -0.00048 -0.00160 -0.00208 -1.05140 D4 -1.01565 -0.00004 0.00021 -0.00167 -0.00146 -1.01711 D5 3.10635 0.00005 -0.00038 -0.00188 -0.00227 3.10408 D6 1.04487 0.00000 -0.00049 -0.00179 -0.00227 1.04260 D7 1.08588 -0.00007 0.00025 -0.00238 -0.00212 1.08376 D8 -1.07531 0.00001 -0.00034 -0.00259 -0.00293 -1.07824 D9 -3.13679 -0.00004 -0.00044 -0.00250 -0.00293 -3.13972 D10 2.07345 0.00006 0.00000 0.00000 -0.00000 2.07345 D11 0.01662 0.00005 0.00146 0.00057 0.00202 0.01865 D12 -2.15354 0.00004 0.00147 0.00000 0.00148 -2.15206 D13 -2.04120 0.00009 0.00108 0.00073 0.00180 -2.03940 D14 2.18515 0.00008 0.00253 0.00130 0.00383 2.18898 D15 0.01499 0.00007 0.00255 0.00073 0.00328 0.01827 D16 0.01719 0.00004 0.00113 -0.00018 0.00095 0.01814 D17 -2.03964 0.00002 0.00259 0.00039 0.00298 -2.03667 D18 2.07338 0.00001 0.00261 -0.00018 0.00243 2.07581 D19 -1.01542 -0.00001 -0.00006 0.00118 0.00113 -1.01429 D20 1.07251 0.00003 -0.00007 0.00192 0.00185 1.07436 D21 -3.10968 0.00001 -0.00006 0.00154 0.00148 -3.10820 D22 3.10795 -0.00005 -0.00041 0.00012 -0.00029 3.10765 D23 -1.08732 -0.00002 -0.00041 0.00085 0.00043 -1.08689 D24 1.01368 -0.00003 -0.00041 0.00047 0.00006 1.01374 D25 1.04569 0.00002 -0.00043 0.00120 0.00077 1.04647 D26 3.13361 0.00005 -0.00044 0.00194 0.00150 3.13511 D27 -1.04857 0.00003 -0.00044 0.00156 0.00112 -1.04745 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.005460 0.001800 NO RMS Displacement 0.001628 0.001200 NO Predicted change in Energy=-1.302337D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064653 -0.389499 -0.113823 2 6 0 0.094593 0.029630 1.352923 3 6 0 1.537973 -0.211104 1.834250 4 35 0 2.466974 1.453513 2.411395 5 6 0 -0.908739 -0.694130 2.259141 6 1 0 -1.079479 -0.190915 -0.466149 7 1 0 0.627295 0.157600 -0.758574 8 1 0 0.127544 -1.459165 -0.242454 9 1 0 -1.934297 -0.496138 1.939128 10 1 0 -0.755654 -1.777322 2.231370 11 1 0 -0.812207 -0.365972 3.296850 12 1 0 -0.110522 1.100043 1.416590 13 1 0 2.180123 -0.611212 1.054874 14 1 0 1.589158 -0.856423 2.706593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533744 0.000000 3 C 2.528878 1.540446 0.000000 4 Br 4.022755 2.962431 1.991756 0.000000 5 C 2.536974 1.533537 2.529870 4.003872 0.000000 6 H 1.092447 2.176260 3.484723 4.854043 2.776613 7 H 1.092617 2.181413 2.772727 3.887482 3.491625 8 H 1.094382 2.182389 2.803510 4.582526 2.813741 9 H 2.778767 2.176342 3.485527 4.836875 1.092419 10 H 2.811310 2.181666 2.805613 4.566841 1.094309 11 H 3.491716 2.181202 2.772459 3.853257 1.092633 12 H 2.136119 1.091746 2.147343 2.785331 2.136842 13 H 2.540478 2.202032 1.086218 2.487071 3.316354 14 H 3.302704 2.202552 1.086296 2.488676 2.542841 6 7 8 9 10 6 H 0.000000 7 H 1.766366 0.000000 8 H 1.765050 1.769198 0.000000 9 H 2.570842 3.777131 3.152445 0.000000 10 H 3.146134 3.820501 2.645953 1.765230 0.000000 11 H 3.776538 4.335061 3.821632 1.766193 1.769280 12 H 2.479951 2.482723 3.059191 2.479313 3.059295 13 H 3.621487 2.508175 2.571997 4.209940 3.370867 14 H 4.198906 3.736416 3.346116 3.624023 2.563598 11 12 13 14 11 H 0.000000 12 H 2.485345 0.000000 13 H 3.747084 2.882063 0.000000 14 H 2.521012 2.894958 1.771311 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8488432 1.3070328 1.1865441 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 321.7879345516 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.06D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000110 -0.000071 0.000217 Rot= 1.000000 -0.000110 0.000144 -0.000025 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) = -2732.04493180 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085046 -0.000230791 0.000002317 2 6 0.000076623 0.000242688 -0.000003664 3 6 0.000026310 -0.000038373 -0.000166113 4 35 -0.000048335 -0.000017813 0.000136641 5 6 -0.000025341 -0.000011208 -0.000002036 6 1 0.000016422 0.000015464 0.000010147 7 1 0.000008077 0.000014688 0.000007604 8 1 0.000009838 0.000025067 0.000013894 9 1 0.000010574 0.000003968 -0.000003746 10 1 0.000004157 -0.000003448 0.000011177 11 1 0.000012914 0.000000412 0.000005619 12 1 -0.000005483 -0.000003736 0.000009215 13 1 0.000001063 -0.000001649 -0.000012243 14 1 -0.000001772 0.000004731 -0.000008812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242688 RMS 0.000065445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182853 RMS 0.000038708 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 34 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.39D-06 DEPred=-1.30D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 1.0163D+00 3.2876D-02 Trust test= 1.07D+00 RLast= 1.10D-02 DXMaxT set to 6.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00272 0.00326 0.01376 0.03911 0.04113 Eigenvalues --- 0.04580 0.04716 0.05048 0.05163 0.05468 Eigenvalues --- 0.05556 0.11356 0.12146 0.12642 0.12802 Eigenvalues --- 0.13615 0.14782 0.15101 0.15688 0.17207 Eigenvalues --- 0.17611 0.18555 0.19968 0.27055 0.28060 Eigenvalues --- 0.30831 0.33771 0.33984 0.34141 0.34329 Eigenvalues --- 0.34535 0.34765 0.34943 0.35093 0.35431 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.12690037D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03914 -0.03914 Iteration 1 RMS(Cart)= 0.00015896 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89836 0.00002 0.00002 0.00009 0.00011 2.89846 R2 2.06443 -0.00002 -0.00001 -0.00005 -0.00006 2.06437 R3 2.06475 0.00001 0.00000 0.00002 0.00003 2.06477 R4 2.06808 -0.00002 -0.00001 -0.00007 -0.00008 2.06800 R5 2.91102 -0.00003 -0.00004 -0.00008 -0.00012 2.91090 R6 2.89796 0.00001 0.00002 0.00003 0.00005 2.89802 R7 2.06310 -0.00000 0.00000 -0.00001 -0.00001 2.06309 R8 3.76387 0.00000 0.00003 0.00000 0.00003 3.76390 R9 2.05265 0.00001 -0.00000 0.00003 0.00003 2.05268 R10 2.05280 -0.00001 -0.00000 -0.00002 -0.00003 2.05278 R11 2.06437 -0.00001 -0.00001 -0.00002 -0.00003 2.06434 R12 2.06794 0.00000 -0.00000 0.00000 0.00000 2.06795 R13 2.06478 0.00001 0.00000 0.00002 0.00003 2.06480 A1 1.93392 -0.00001 -0.00001 -0.00003 -0.00004 1.93388 A2 1.94092 -0.00002 -0.00002 -0.00019 -0.00021 1.94072 A3 1.94042 -0.00001 -0.00001 -0.00006 -0.00006 1.94036 A4 1.88280 0.00001 0.00001 0.00001 0.00002 1.88281 A5 1.87854 0.00002 0.00004 0.00023 0.00026 1.87880 A6 1.88477 0.00001 -0.00001 0.00005 0.00004 1.88481 A7 1.93199 0.00002 0.00002 -0.00003 -0.00001 1.93198 A8 1.94789 -0.00006 0.00005 0.00005 0.00011 1.94799 A9 1.87989 0.00006 -0.00003 0.00005 0.00002 1.87991 A10 1.93332 -0.00001 -0.00002 -0.00005 -0.00007 1.93325 A11 1.88708 0.00001 -0.00002 0.00008 0.00006 1.88715 A12 1.88110 -0.00001 -0.00001 -0.00010 -0.00010 1.88100 A13 1.97900 -0.00000 0.00000 -0.00001 -0.00000 1.97900 A14 1.96850 0.00003 0.00001 -0.00005 -0.00005 1.96845 A15 1.96915 -0.00004 -0.00003 0.00005 0.00003 1.96918 A16 1.81318 0.00007 -0.00007 0.00004 -0.00003 1.81316 A17 1.81503 -0.00007 0.00006 -0.00003 0.00003 1.81506 A18 1.90659 0.00000 0.00003 -0.00001 0.00002 1.90661 A19 1.93432 -0.00001 -0.00000 -0.00003 -0.00003 1.93429 A20 1.93975 0.00001 0.00002 0.00007 0.00009 1.93984 A21 1.94087 -0.00001 -0.00004 -0.00012 -0.00016 1.94071 A22 1.87895 0.00001 0.00001 0.00009 0.00010 1.87905 A23 1.88254 0.00001 0.00001 0.00006 0.00007 1.88262 A24 1.88497 -0.00000 -0.00000 -0.00006 -0.00007 1.88490 D1 -3.11111 -0.00002 -0.00005 0.00013 0.00008 -3.11103 D2 1.01008 0.00002 -0.00008 0.00019 0.00011 1.01018 D3 -1.05140 0.00003 -0.00008 0.00024 0.00016 -1.05124 D4 -1.01711 -0.00003 -0.00006 -0.00000 -0.00006 -1.01717 D5 3.10408 0.00001 -0.00009 0.00005 -0.00004 3.10405 D6 1.04260 0.00002 -0.00009 0.00011 0.00002 1.04262 D7 1.08376 -0.00004 -0.00008 -0.00010 -0.00018 1.08357 D8 -1.07824 0.00001 -0.00011 -0.00005 -0.00016 -1.07840 D9 -3.13972 0.00001 -0.00011 0.00001 -0.00010 -3.13982 D10 2.07345 0.00018 -0.00000 0.00000 -0.00000 2.07345 D11 0.01865 0.00007 0.00008 -0.00001 0.00007 0.01871 D12 -2.15206 0.00007 0.00006 -0.00000 0.00006 -2.15201 D13 -2.03940 0.00011 0.00007 0.00001 0.00008 -2.03932 D14 2.18898 -0.00000 0.00015 -0.00000 0.00014 2.18912 D15 0.01827 -0.00000 0.00013 0.00001 0.00013 0.01840 D16 0.01814 0.00010 0.00004 -0.00009 -0.00005 0.01809 D17 -2.03667 -0.00001 0.00012 -0.00010 0.00001 -2.03665 D18 2.07581 -0.00001 0.00010 -0.00009 0.00000 2.07581 D19 -1.01429 -0.00002 0.00004 0.00006 0.00011 -1.01418 D20 1.07436 -0.00001 0.00007 0.00020 0.00027 1.07463 D21 -3.10820 -0.00002 0.00006 0.00008 0.00014 -3.10806 D22 3.10765 0.00001 -0.00001 0.00011 0.00010 3.10775 D23 -1.08689 0.00001 0.00002 0.00025 0.00026 -1.08662 D24 1.01374 0.00001 0.00000 0.00013 0.00013 1.01387 D25 1.04647 0.00001 0.00003 0.00010 0.00013 1.04659 D26 3.13511 0.00002 0.00006 0.00023 0.00029 3.13540 D27 -1.04745 0.00001 0.00004 0.00012 0.00016 -1.04729 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000720 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-2.008162D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5337 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0924 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0926 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5404 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5335 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0917 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9918 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0862 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0863 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0924 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0943 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0926 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.8056 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.2067 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.1782 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.8763 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.6324 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9891 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.6948 -DE/DX = 0.0 ! ! A8 A(1,2,5) 111.6057 -DE/DX = -0.0001 ! ! A9 A(1,2,12) 107.7097 -DE/DX = 0.0001 ! ! A10 A(3,2,5) 110.7711 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.1219 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.7792 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.3886 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.7865 -DE/DX = 0.0 ! ! A15 A(2,3,14) 112.8242 -DE/DX = 0.0 ! ! A16 A(4,3,13) 103.8878 -DE/DX = 0.0001 ! ! A17 A(4,3,14) 103.9934 -DE/DX = -0.0001 ! ! A18 A(13,3,14) 109.2396 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.8284 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.1394 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.2035 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.6557 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.8618 -DE/DX = 0.0 ! ! A24 A(10,5,11) 108.0006 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -178.2536 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 57.8732 -DE/DX = 0.0 ! ! D3 D(6,1,2,12) -60.241 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -58.276 -DE/DX = 0.0 ! ! D5 D(7,1,2,5) 177.8508 -DE/DX = 0.0 ! ! D6 D(7,1,2,12) 59.7366 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) 62.0947 -DE/DX = 0.0 ! ! D8 D(8,1,2,5) -61.7785 -DE/DX = 0.0 ! ! D9 D(8,1,2,12) -179.8927 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 118.8002 -DE/DX = 0.0002 ! ! D11 D(1,2,3,13) 1.0684 -DE/DX = 0.0001 ! ! D12 D(1,2,3,14) -123.3042 -DE/DX = 0.0001 ! ! D13 D(5,2,3,4) -116.849 -DE/DX = 0.0001 ! ! D14 D(5,2,3,13) 125.4192 -DE/DX = 0.0 ! ! D15 D(5,2,3,14) 1.0466 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 1.0394 -DE/DX = 0.0001 ! ! D17 D(12,2,3,13) -116.6924 -DE/DX = 0.0 ! ! D18 D(12,2,3,14) 118.935 -DE/DX = 0.0 ! ! D19 D(1,2,5,9) -58.1145 -DE/DX = 0.0 ! ! D20 D(1,2,5,10) 61.5561 -DE/DX = 0.0 ! ! D21 D(1,2,5,11) -178.087 -DE/DX = 0.0 ! ! D22 D(3,2,5,9) 178.0554 -DE/DX = 0.0 ! ! D23 D(3,2,5,10) -62.274 -DE/DX = 0.0 ! ! D24 D(3,2,5,11) 58.0829 -DE/DX = 0.0 ! ! D25 D(12,2,5,9) 59.9581 -DE/DX = 0.0 ! ! D26 D(12,2,5,10) 179.6287 -DE/DX = 0.0 ! ! D27 D(12,2,5,11) -60.0145 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00844419 RMS(Int)= 0.00623375 Iteration 2 RMS(Cart)= 0.00006815 RMS(Int)= 0.00623351 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00623351 Iteration 1 RMS(Cart)= 0.00531285 RMS(Int)= 0.00392683 Iteration 2 RMS(Cart)= 0.00334420 RMS(Int)= 0.00436050 Iteration 3 RMS(Cart)= 0.00210544 RMS(Int)= 0.00499686 Iteration 4 RMS(Cart)= 0.00132572 RMS(Int)= 0.00549398 Iteration 5 RMS(Cart)= 0.00083483 RMS(Int)= 0.00583520 Iteration 6 RMS(Cart)= 0.00052573 RMS(Int)= 0.00605928 Iteration 7 RMS(Cart)= 0.00033109 RMS(Int)= 0.00620362 Iteration 8 RMS(Cart)= 0.00020852 RMS(Int)= 0.00629571 Iteration 9 RMS(Cart)= 0.00013132 RMS(Int)= 0.00635416 Iteration 10 RMS(Cart)= 0.00008271 RMS(Int)= 0.00639114 Iteration 11 RMS(Cart)= 0.00005209 RMS(Int)= 0.00641450 Iteration 12 RMS(Cart)= 0.00003281 RMS(Int)= 0.00642924 Iteration 13 RMS(Cart)= 0.00002066 RMS(Int)= 0.00643854 Iteration 14 RMS(Cart)= 0.00001301 RMS(Int)= 0.00644439 Iteration 15 RMS(Cart)= 0.00000820 RMS(Int)= 0.00644808 Iteration 16 RMS(Cart)= 0.00000516 RMS(Int)= 0.00645041 Iteration 17 RMS(Cart)= 0.00000325 RMS(Int)= 0.00645187 Iteration 18 RMS(Cart)= 0.00000205 RMS(Int)= 0.00645279 Iteration 19 RMS(Cart)= 0.00000129 RMS(Int)= 0.00645338 Iteration 20 RMS(Cart)= 0.00000081 RMS(Int)= 0.00645374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077351 -0.399873 -0.111280 2 6 0 0.103907 0.041533 1.346440 3 6 0 1.547509 -0.203646 1.824646 4 35 0 2.456775 1.445606 2.473392 5 6 0 -0.900097 -0.687369 2.247828 6 1 0 -1.096582 -0.203959 -0.452120 7 1 0 0.606719 0.135473 -0.774110 8 1 0 0.110516 -1.471858 -0.225973 9 1 0 -1.925370 -0.488185 1.927696 10 1 0 -0.746442 -1.770336 2.214830 11 1 0 -0.804748 -0.364388 3.287286 12 1 0 -0.100186 1.111641 1.417986 13 1 0 2.198264 -0.601888 1.051450 14 1 0 1.585196 -0.853843 2.694043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533832 0.000000 3 C 2.535051 1.540383 0.000000 4 Br 4.063018 2.962672 1.991900 0.000000 5 C 2.514946 1.533565 2.530582 3.983597 0.000000 6 H 1.092423 2.176296 3.489253 4.889380 2.749912 7 H 1.092653 2.181371 2.784533 3.960483 3.475583 8 H 1.094349 2.182402 2.806840 4.615528 2.785041 9 H 2.753252 2.176333 3.486039 4.820843 1.092403 10 H 2.781481 2.181757 2.805168 4.546397 1.094311 11 H 3.475718 2.181126 2.774575 3.817857 1.092648 12 H 2.150314 1.091743 2.147149 2.786299 2.136570 13 H 2.563430 2.210733 1.086238 2.506188 3.322419 14 H 3.292413 2.193615 1.086291 2.468968 2.530514 6 7 8 9 10 6 H 0.000000 7 H 1.766388 0.000000 8 H 1.765162 1.769233 0.000000 9 H 2.535981 3.755021 3.122617 0.000000 10 H 3.112677 3.794326 2.604032 1.765284 0.000000 11 H 3.754206 4.328630 3.795680 1.766240 1.769252 12 H 2.494174 2.501580 3.069440 2.480029 3.059149 13 H 3.643499 2.531676 2.597566 4.217238 3.374910 14 H 4.184809 3.736877 3.329132 3.611796 2.550713 11 12 13 14 11 H 0.000000 12 H 2.483818 0.000000 13 H 3.751460 2.890225 0.000000 14 H 2.510644 2.886514 1.771284 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9426245 1.2993934 1.1825088 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 321.6652713386 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.87D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.026965 0.032375 0.019813 Rot= 0.999973 -0.005609 0.004710 -0.000465 Ang= -0.84 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) = -2732.04473938 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001882082 0.002195270 -0.001012245 2 6 -0.001512520 -0.002542529 -0.000462736 3 6 -0.001489022 -0.000814856 0.003466696 4 35 0.000385124 0.000246824 -0.001396854 5 6 0.000269542 0.000811377 0.002308966 6 1 0.000106116 0.000033924 0.000107831 7 1 -0.000027112 -0.000146106 -0.000473946 8 1 0.000067108 0.000150052 0.000277308 9 1 0.000094842 0.000096144 0.000007608 10 1 0.000112216 0.000110120 -0.000067488 11 1 -0.000241146 -0.000162264 0.000263622 12 1 -0.000096190 -0.000130972 -0.001581995 13 1 0.000217830 0.001546659 -0.000504293 14 1 0.000231131 -0.001393643 -0.000932473 ------------------------------------------------------------------- Cartesian Forces: Max 0.003466696 RMS 0.001092602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003116267 RMS 0.000777156 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 35 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00272 0.00326 0.01373 0.03914 0.04113 Eigenvalues --- 0.04578 0.04720 0.05051 0.05163 0.05473 Eigenvalues --- 0.05558 0.11372 0.12147 0.12650 0.12817 Eigenvalues --- 0.13615 0.14773 0.15101 0.15687 0.17204 Eigenvalues --- 0.17588 0.18538 0.19995 0.27058 0.28041 Eigenvalues --- 0.30823 0.33772 0.33984 0.34140 0.34329 Eigenvalues --- 0.34534 0.34765 0.34943 0.35093 0.35430 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.51339123D-04 EMin= 2.71693282D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02627641 RMS(Int)= 0.00054783 Iteration 2 RMS(Cart)= 0.00053983 RMS(Int)= 0.00009044 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00009044 Iteration 1 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000241 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89852 0.00016 0.00000 0.00095 0.00095 2.89947 R2 2.06438 -0.00013 0.00000 -0.00037 -0.00037 2.06401 R3 2.06482 0.00020 0.00000 0.00004 0.00004 2.06485 R4 2.06802 -0.00016 0.00000 -0.00039 -0.00039 2.06762 R5 2.91090 -0.00035 0.00000 -0.00056 -0.00056 2.91034 R6 2.89802 0.00092 0.00000 -0.00089 -0.00089 2.89713 R7 2.06310 -0.00021 0.00000 0.00013 0.00013 2.06322 R8 3.76415 -0.00007 0.00000 -0.00043 -0.00043 3.76371 R9 2.05269 -0.00008 0.00000 0.00014 0.00014 2.05283 R10 2.05279 0.00010 0.00000 0.00004 0.00004 2.05283 R11 2.06434 -0.00007 0.00000 -0.00018 -0.00018 2.06416 R12 2.06795 -0.00009 0.00000 0.00002 0.00002 2.06797 R13 2.06481 0.00018 0.00000 0.00016 0.00016 2.06497 A1 1.93389 -0.00017 0.00000 -0.00095 -0.00095 1.93294 A2 1.94072 0.00077 0.00000 -0.00168 -0.00168 1.93904 A3 1.94037 -0.00051 0.00000 0.00086 0.00086 1.94123 A4 1.88282 -0.00021 0.00000 0.00042 0.00042 1.88324 A5 1.87878 0.00023 0.00000 0.00120 0.00120 1.87999 A6 1.88482 -0.00012 0.00000 0.00025 0.00025 1.88507 A7 1.93905 -0.00148 0.00000 -0.00898 -0.00922 1.92983 A8 1.92246 0.00312 0.00000 0.02873 0.02880 1.95126 A9 1.89892 -0.00119 0.00000 -0.02159 -0.02167 1.87725 A10 1.93417 -0.00106 0.00000 0.00178 0.00175 1.93592 A11 1.88690 0.00104 0.00000 -0.00031 -0.00050 1.88640 A12 1.88071 -0.00045 0.00000 -0.00052 -0.00035 1.88035 A13 1.97918 -0.00023 0.00000 -0.00029 -0.00056 1.97862 A14 1.98103 -0.00086 0.00000 -0.01387 -0.01398 1.96706 A15 1.95654 0.00088 0.00000 0.01431 0.01423 1.97077 A16 1.83580 -0.00087 0.00000 -0.02447 -0.02474 1.81106 A17 1.79167 0.00117 0.00000 0.02599 0.02576 1.81743 A18 1.90653 0.00001 0.00000 -0.00009 -0.00001 1.90652 A19 1.93429 -0.00017 0.00000 0.00044 0.00044 1.93473 A20 1.93984 -0.00027 0.00000 0.00004 0.00004 1.93987 A21 1.94071 0.00057 0.00000 -0.00130 -0.00130 1.93941 A22 1.87905 0.00016 0.00000 0.00094 0.00094 1.87999 A23 1.88262 -0.00017 0.00000 0.00019 0.00019 1.88281 A24 1.88490 -0.00012 0.00000 -0.00025 -0.00025 1.88465 D1 -3.12017 -0.00004 0.00000 0.00710 0.00702 -3.11316 D2 1.01299 0.00015 0.00000 -0.00911 -0.00917 1.00381 D3 -1.04491 -0.00040 0.00000 -0.01227 -0.01213 -1.05705 D4 -1.02630 0.00010 0.00000 0.00588 0.00581 -1.02050 D5 3.10686 0.00029 0.00000 -0.01032 -0.01039 3.09647 D6 1.04896 -0.00027 0.00000 -0.01348 -0.01334 1.03561 D7 1.07445 0.00012 0.00000 0.00565 0.00557 1.08002 D8 -1.07558 0.00031 0.00000 -0.01056 -0.01062 -1.08620 D9 -3.13348 -0.00024 0.00000 -0.01372 -0.01358 3.13613 D10 2.13628 -0.00246 0.00000 0.00000 0.00001 2.13629 D11 0.04258 -0.00049 0.00000 0.04301 0.04293 0.08551 D12 -2.12789 -0.00053 0.00000 0.04256 0.04265 -2.08523 D13 -2.00362 -0.00025 0.00000 0.03175 0.03171 -1.97191 D14 2.18587 0.00171 0.00000 0.07476 0.07463 2.26050 D15 0.01540 0.00168 0.00000 0.07432 0.07435 0.08975 D16 0.05381 -0.00078 0.00000 0.03195 0.03198 0.08579 D17 -2.03988 0.00119 0.00000 0.07496 0.07490 -1.96498 D18 2.07283 0.00115 0.00000 0.07452 0.07463 2.14746 D19 -1.01975 -0.00013 0.00000 0.00044 0.00047 -1.01928 D20 1.06906 -0.00022 0.00000 0.00194 0.00197 1.07103 D21 -3.11363 -0.00018 0.00000 0.00077 0.00079 -3.11284 D22 3.11056 0.00031 0.00000 -0.00937 -0.00945 3.10111 D23 -1.08381 0.00022 0.00000 -0.00787 -0.00795 -1.09177 D24 1.01668 0.00026 0.00000 -0.00905 -0.00913 1.00755 D25 1.04936 -0.00007 0.00000 -0.00969 -0.00963 1.03972 D26 3.13817 -0.00016 0.00000 -0.00819 -0.00813 3.13003 D27 -1.04453 -0.00012 0.00000 -0.00936 -0.00931 -1.05383 Item Value Threshold Converged? Maximum Force 0.002119 0.000450 NO RMS Force 0.000595 0.000300 NO Maximum Displacement 0.089156 0.001800 NO RMS Displacement 0.026276 0.001200 NO Predicted change in Energy=-2.844946D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066480 -0.404417 -0.116146 2 6 0 0.096001 0.027939 1.347020 3 6 0 1.540622 -0.210614 1.824543 4 35 0 2.435123 1.439592 2.490456 5 6 0 -0.907769 -0.679762 2.264613 6 1 0 -1.082498 -0.209842 -0.466590 7 1 0 0.622970 0.139886 -0.766014 8 1 0 0.128219 -1.474292 -0.236991 9 1 0 -1.933519 -0.476323 1.949046 10 1 0 -0.762686 -1.764272 2.246478 11 1 0 -0.801756 -0.342466 3.298567 12 1 0 -0.105134 1.099850 1.398009 13 1 0 2.193964 -0.555349 1.028068 14 1 0 1.601053 -0.901023 2.661056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534335 0.000000 3 C 2.527174 1.540086 0.000000 4 Br 4.056200 2.961706 1.991670 0.000000 5 C 2.539999 1.533093 2.531478 3.964542 0.000000 6 H 1.092229 2.175909 3.482823 4.882460 2.776838 7 H 1.092674 2.180628 2.770545 3.946863 3.492805 8 H 1.094140 2.183305 2.800301 4.609934 2.821802 9 H 2.784964 2.176160 3.486511 4.800926 1.092306 10 H 2.813520 2.181373 2.810180 4.533239 1.094321 11 H 3.493527 2.179840 2.770716 3.782348 1.092734 12 H 2.134708 1.091810 2.146569 2.785995 2.135941 13 H 2.538033 2.200773 1.086310 2.485261 3.341448 14 H 3.277214 2.203371 1.086310 2.490633 2.549571 6 7 8 9 10 6 H 0.000000 7 H 1.766518 0.000000 8 H 1.765612 1.769241 0.000000 9 H 2.574986 3.779803 3.166301 0.000000 10 H 3.143130 3.823737 2.654320 1.765822 0.000000 11 H 3.777938 4.333974 3.827016 1.766356 1.769166 12 H 2.479368 2.476826 3.058412 2.476077 3.058671 13 H 3.617815 2.483969 2.590779 4.229724 3.418742 14 H 4.178678 3.712808 3.300993 3.630500 2.550361 11 12 13 14 11 H 0.000000 12 H 2.485493 0.000000 13 H 3.764946 2.856990 0.000000 14 H 2.547920 2.917165 1.771351 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8416771 1.3088963 1.1875819 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 321.8638885969 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.10D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.003456 -0.007228 0.004743 Rot= 0.999997 -0.000664 0.002347 -0.000785 Ang= -0.29 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04502277 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014516 -0.000371460 0.000476766 2 6 0.000110148 0.000641852 -0.000047541 3 6 0.000255337 -0.000008863 -0.000807014 4 35 -0.000168714 -0.000072513 0.000572308 5 6 0.000128907 0.000082690 0.000099423 6 1 -0.000111356 -0.000084270 -0.000059826 7 1 -0.000064556 -0.000068295 -0.000040262 8 1 -0.000051080 -0.000130839 -0.000081730 9 1 -0.000046731 -0.000024678 0.000021925 10 1 -0.000025812 0.000014216 -0.000056016 11 1 -0.000064224 -0.000023860 -0.000033609 12 1 0.000099267 0.000044939 -0.000086751 13 1 -0.000011091 0.000098099 0.000055023 14 1 -0.000064611 -0.000097017 -0.000012697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000807014 RMS 0.000219414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000790833 RMS 0.000170807 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 35 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.83D-04 DEPred=-2.84D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 1.0163D+00 5.4046D-01 Trust test= 9.96D-01 RLast= 1.80D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00271 0.00326 0.01367 0.03909 0.04112 Eigenvalues --- 0.04594 0.04712 0.05050 0.05165 0.05479 Eigenvalues --- 0.05556 0.11348 0.12149 0.12610 0.12860 Eigenvalues --- 0.13651 0.14845 0.15108 0.15688 0.17195 Eigenvalues --- 0.17633 0.18543 0.19979 0.27038 0.28066 Eigenvalues --- 0.30834 0.33781 0.33985 0.34142 0.34336 Eigenvalues --- 0.34536 0.34764 0.34946 0.35101 0.35433 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.82933312D-06 EMin= 2.71490782D-03 Quartic linear search produced a step of 0.02817. Iteration 1 RMS(Cart)= 0.00142241 RMS(Int)= 0.00000292 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89947 -0.00007 0.00003 -0.00052 -0.00050 2.89898 R2 2.06401 0.00011 -0.00001 0.00037 0.00036 2.06438 R3 2.06485 -0.00005 0.00000 -0.00019 -0.00019 2.06466 R4 2.06762 0.00013 -0.00001 0.00045 0.00044 2.06807 R5 2.91034 -0.00004 -0.00002 -0.00004 -0.00006 2.91028 R6 2.89713 0.00000 -0.00003 -0.00017 -0.00019 2.89693 R7 2.06322 0.00002 0.00000 0.00015 0.00016 2.06338 R8 3.76371 0.00006 -0.00001 0.00034 0.00033 3.76404 R9 2.05283 -0.00008 0.00000 -0.00021 -0.00020 2.05262 R10 2.05283 0.00005 0.00000 0.00010 0.00010 2.05293 R11 2.06416 0.00003 -0.00001 0.00013 0.00012 2.06428 R12 2.06797 -0.00002 0.00000 0.00000 0.00000 2.06797 R13 2.06497 -0.00005 0.00000 -0.00018 -0.00018 2.06479 A1 1.93294 0.00004 -0.00003 0.00008 0.00006 1.93300 A2 1.93904 0.00012 -0.00005 0.00102 0.00097 1.94001 A3 1.94123 0.00007 0.00002 0.00057 0.00060 1.94182 A4 1.88324 -0.00005 0.00001 -0.00008 -0.00007 1.88317 A5 1.87999 -0.00011 0.00003 -0.00149 -0.00146 1.87853 A6 1.88507 -0.00007 0.00001 -0.00020 -0.00019 1.88487 A7 1.92983 0.00018 -0.00026 0.00097 0.00070 1.93052 A8 1.95126 -0.00037 0.00081 -0.00032 0.00049 1.95175 A9 1.87725 0.00021 -0.00061 -0.00054 -0.00115 1.87610 A10 1.93592 -0.00000 0.00005 0.00028 0.00033 1.93625 A11 1.88640 -0.00006 -0.00001 -0.00106 -0.00108 1.88532 A12 1.88035 0.00005 -0.00001 0.00060 0.00059 1.88094 A13 1.97862 0.00004 -0.00002 0.00025 0.00023 1.97885 A14 1.96706 0.00019 -0.00039 0.00028 -0.00012 1.96693 A15 1.97077 -0.00026 0.00040 -0.00066 -0.00026 1.97050 A16 1.81106 0.00024 -0.00070 -0.00061 -0.00131 1.80975 A17 1.81743 -0.00023 0.00073 0.00058 0.00130 1.81873 A18 1.90652 0.00003 -0.00000 0.00019 0.00020 1.90671 A19 1.93473 0.00005 0.00001 0.00023 0.00024 1.93497 A20 1.93987 -0.00005 0.00000 -0.00039 -0.00039 1.93948 A21 1.93941 0.00008 -0.00004 0.00074 0.00070 1.94011 A22 1.87999 -0.00003 0.00003 -0.00054 -0.00051 1.87947 A23 1.88281 -0.00006 0.00001 -0.00031 -0.00031 1.88250 A24 1.88465 0.00001 -0.00001 0.00024 0.00024 1.88488 D1 -3.11316 -0.00014 0.00020 -0.00223 -0.00203 -3.11519 D2 1.00381 -0.00000 -0.00026 -0.00307 -0.00333 1.00048 D3 -1.05705 0.00001 -0.00034 -0.00329 -0.00363 -1.06067 D4 -1.02050 -0.00010 0.00016 -0.00161 -0.00144 -1.02194 D5 3.09647 0.00003 -0.00029 -0.00245 -0.00274 3.09373 D6 1.03561 0.00005 -0.00038 -0.00266 -0.00303 1.03258 D7 1.08002 -0.00007 0.00016 -0.00078 -0.00063 1.07939 D8 -1.08620 0.00007 -0.00030 -0.00163 -0.00193 -1.08813 D9 3.13613 0.00009 -0.00038 -0.00184 -0.00222 3.13391 D10 2.13629 0.00079 0.00000 0.00000 -0.00000 2.13629 D11 0.08551 0.00032 0.00121 0.00042 0.00162 0.08713 D12 -2.08523 0.00033 0.00120 0.00046 0.00167 -2.08357 D13 -1.97191 0.00045 0.00089 0.00049 0.00138 -1.97053 D14 2.26050 -0.00002 0.00210 0.00091 0.00300 2.26350 D15 0.08975 -0.00001 0.00209 0.00095 0.00305 0.09280 D16 0.08579 0.00047 0.00090 0.00073 0.00163 0.08743 D17 -1.96498 0.00000 0.00211 0.00115 0.00326 -1.96172 D18 2.14746 0.00002 0.00210 0.00119 0.00330 2.15076 D19 -1.01928 -0.00002 0.00001 -0.00067 -0.00066 -1.01994 D20 1.07103 -0.00006 0.00006 -0.00146 -0.00140 1.06962 D21 -3.11284 -0.00003 0.00002 -0.00092 -0.00089 -3.11373 D22 3.10111 0.00001 -0.00027 -0.00190 -0.00217 3.09894 D23 -1.09177 -0.00003 -0.00022 -0.00269 -0.00292 -1.09468 D24 1.00755 -0.00000 -0.00026 -0.00215 -0.00241 1.00515 D25 1.03972 0.00005 -0.00027 -0.00114 -0.00141 1.03832 D26 3.13003 0.00001 -0.00023 -0.00193 -0.00215 3.12788 D27 -1.05383 0.00004 -0.00026 -0.00138 -0.00164 -1.05548 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.004463 0.001800 NO RMS Displacement 0.001422 0.001200 NO Predicted change in Energy=-1.123756D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066264 -0.404682 -0.116051 2 6 0 0.096347 0.027256 1.346948 3 6 0 1.540846 -0.210599 1.825083 4 35 0 2.434667 1.439901 2.491694 5 6 0 -0.907891 -0.679205 2.264816 6 1 0 -1.083150 -0.212204 -0.465737 7 1 0 0.621437 0.140475 -0.766887 8 1 0 0.129273 -1.474518 -0.237991 9 1 0 -1.933663 -0.474387 1.949989 10 1 0 -0.764510 -1.763922 2.245493 11 1 0 -0.801305 -0.342979 3.298959 12 1 0 -0.103724 1.099507 1.396763 13 1 0 2.194926 -0.553345 1.028503 14 1 0 1.601119 -0.902392 2.660533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534073 0.000000 3 C 2.527543 1.540054 0.000000 4 Br 4.056782 2.962052 1.991842 0.000000 5 C 2.540123 1.532992 2.531654 3.964188 0.000000 6 H 1.092421 2.175863 3.483276 4.883736 2.775738 7 H 1.092573 2.181018 2.772522 3.949008 3.493128 8 H 1.094373 2.183676 2.801126 4.610841 2.823522 9 H 2.785778 2.176291 3.486746 4.800026 1.092370 10 H 2.812823 2.181004 2.811446 4.534295 1.094323 11 H 3.493764 2.180183 2.770470 3.781779 1.092640 12 H 2.133681 1.091894 2.145798 2.785349 2.136356 13 H 2.538717 2.200577 1.086202 2.484237 3.342422 14 H 3.276782 2.203200 1.086364 2.491916 2.549812 6 7 8 9 10 6 H 0.000000 7 H 1.766547 0.000000 8 H 1.765014 1.769225 0.000000 9 H 2.574460 3.779948 3.169105 0.000000 10 H 3.140084 3.823874 2.655240 1.765543 0.000000 11 H 3.777496 4.334631 3.828364 1.766132 1.769244 12 H 2.479670 2.475275 3.058155 2.476262 3.058792 13 H 3.618688 2.486097 2.592197 4.230911 3.421231 14 H 4.177944 3.714102 3.300772 3.630805 2.551606 11 12 13 14 11 H 0.000000 12 H 2.487114 0.000000 13 H 3.765185 2.855053 0.000000 14 H 2.547974 2.917397 1.771429 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8410652 1.3087260 1.1874202 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 321.8479964885 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.11D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000770 0.000153 0.000544 Rot= 1.000000 -0.000025 0.000137 -0.000054 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) = -2732.04502395 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201664 -0.000774951 0.000295578 2 6 0.000167968 0.001027085 0.000010214 3 6 0.000274474 -0.000064933 -0.000910555 4 35 -0.000239138 -0.000134067 0.000641458 5 6 0.000021466 -0.000004661 -0.000014085 6 1 -0.000010531 -0.000010172 -0.000002737 7 1 -0.000001626 -0.000012784 -0.000007564 8 1 -0.000002558 -0.000016082 -0.000015891 9 1 -0.000002035 -0.000003898 0.000003532 10 1 -0.000007083 0.000002762 -0.000008746 11 1 -0.000004400 0.000007523 -0.000000714 12 1 0.000009666 0.000000414 -0.000006406 13 1 -0.000003628 -0.000000882 0.000008456 14 1 -0.000000911 -0.000015353 0.000007460 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027085 RMS 0.000276436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000892778 RMS 0.000183643 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 35 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.19D-06 DEPred=-1.12D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-02 DXNew= 1.0163D+00 3.6775D-02 Trust test= 1.06D+00 RLast= 1.23D-02 DXMaxT set to 6.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00271 0.00326 0.01371 0.03901 0.04118 Eigenvalues --- 0.04586 0.04726 0.04947 0.05112 0.05470 Eigenvalues --- 0.05562 0.11347 0.12104 0.12588 0.12872 Eigenvalues --- 0.13445 0.14863 0.15054 0.15692 0.17264 Eigenvalues --- 0.17634 0.18521 0.19978 0.27047 0.28094 Eigenvalues --- 0.30768 0.33766 0.33984 0.34094 0.34257 Eigenvalues --- 0.34533 0.34749 0.34961 0.35104 0.35318 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.83019841D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03953 -0.03953 Iteration 1 RMS(Cart)= 0.00008478 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89898 -0.00000 -0.00002 0.00000 -0.00002 2.89896 R2 2.06438 0.00001 0.00001 0.00002 0.00003 2.06441 R3 2.06466 -0.00000 -0.00001 -0.00001 -0.00001 2.06465 R4 2.06807 0.00002 0.00002 0.00004 0.00006 2.06813 R5 2.91028 -0.00002 -0.00000 -0.00005 -0.00005 2.91023 R6 2.89693 -0.00002 -0.00001 -0.00008 -0.00009 2.89685 R7 2.06338 -0.00000 0.00001 -0.00001 -0.00000 2.06338 R8 3.76404 -0.00000 0.00001 -0.00005 -0.00004 3.76400 R9 2.05262 -0.00001 -0.00001 -0.00002 -0.00002 2.05260 R10 2.05293 0.00002 0.00000 0.00005 0.00005 2.05298 R11 2.06428 0.00000 0.00000 0.00000 0.00001 2.06429 R12 2.06797 -0.00000 0.00000 -0.00001 -0.00001 2.06796 R13 2.06479 0.00000 -0.00001 0.00001 -0.00000 2.06479 A1 1.93300 -0.00000 0.00000 0.00001 0.00001 1.93301 A2 1.94001 0.00002 0.00004 0.00012 0.00015 1.94017 A3 1.94182 0.00001 0.00002 0.00005 0.00007 1.94189 A4 1.88317 -0.00000 -0.00000 0.00003 0.00003 1.88319 A5 1.87853 -0.00001 -0.00006 -0.00012 -0.00018 1.87835 A6 1.88487 -0.00002 -0.00001 -0.00009 -0.00010 1.88477 A7 1.93052 0.00010 0.00003 -0.00007 -0.00004 1.93049 A8 1.95175 -0.00037 0.00002 -0.00006 -0.00004 1.95171 A9 1.87610 0.00027 -0.00005 -0.00001 -0.00006 1.87605 A10 1.93625 0.00003 0.00001 0.00008 0.00010 1.93635 A11 1.88532 -0.00001 -0.00004 -0.00002 -0.00007 1.88526 A12 1.88094 -0.00000 0.00002 0.00008 0.00010 1.88105 A13 1.97885 -0.00001 0.00001 -0.00003 -0.00002 1.97883 A14 1.96693 0.00018 -0.00000 0.00001 0.00001 1.96694 A15 1.97050 -0.00018 -0.00001 -0.00000 -0.00001 1.97049 A16 1.80975 0.00033 -0.00005 0.00007 0.00001 1.80977 A17 1.81873 -0.00032 0.00005 0.00002 0.00007 1.81880 A18 1.90671 -0.00000 0.00001 -0.00006 -0.00006 1.90665 A19 1.93497 0.00001 0.00001 0.00000 0.00001 1.93498 A20 1.93948 -0.00000 -0.00002 0.00002 0.00001 1.93949 A21 1.94011 -0.00000 0.00003 -0.00001 0.00002 1.94013 A22 1.87947 -0.00001 -0.00002 -0.00006 -0.00008 1.87939 A23 1.88250 -0.00000 -0.00001 -0.00005 -0.00006 1.88244 A24 1.88488 0.00001 0.00001 0.00009 0.00010 1.88499 D1 -3.11519 -0.00013 -0.00008 -0.00006 -0.00014 -3.11533 D2 1.00048 0.00003 -0.00013 -0.00007 -0.00021 1.00027 D3 -1.06067 0.00008 -0.00014 -0.00013 -0.00028 -1.06095 D4 -1.02194 -0.00012 -0.00006 0.00006 0.00001 -1.02193 D5 3.09373 0.00004 -0.00011 0.00005 -0.00006 3.09367 D6 1.03258 0.00009 -0.00012 -0.00001 -0.00013 1.03245 D7 1.07939 -0.00012 -0.00002 0.00006 0.00003 1.07942 D8 -1.08813 0.00004 -0.00008 0.00004 -0.00003 -1.08816 D9 3.13391 0.00009 -0.00009 -0.00001 -0.00010 3.13381 D10 2.13629 0.00089 -0.00000 0.00000 -0.00000 2.13628 D11 0.08713 0.00034 0.00006 -0.00008 -0.00001 0.08712 D12 -2.08357 0.00034 0.00007 0.00000 0.00007 -2.08350 D13 -1.97053 0.00050 0.00005 -0.00007 -0.00001 -1.97054 D14 2.26350 -0.00005 0.00012 -0.00014 -0.00002 2.26348 D15 0.09280 -0.00005 0.00012 -0.00006 0.00006 0.09285 D16 0.08743 0.00051 0.00006 0.00006 0.00013 0.08756 D17 -1.96172 -0.00004 0.00013 -0.00001 0.00012 -1.96161 D18 2.15076 -0.00004 0.00013 0.00007 0.00020 2.15095 D19 -1.01994 -0.00008 -0.00003 -0.00000 -0.00003 -1.01997 D20 1.06962 -0.00008 -0.00006 -0.00007 -0.00012 1.06950 D21 -3.11373 -0.00008 -0.00004 0.00006 0.00003 -3.11371 D22 3.09894 0.00004 -0.00009 0.00007 -0.00002 3.09892 D23 -1.09468 0.00004 -0.00012 0.00000 -0.00011 -1.09480 D24 1.00515 0.00005 -0.00010 0.00013 0.00004 1.00518 D25 1.03832 0.00004 -0.00006 -0.00000 -0.00006 1.03826 D26 3.12788 0.00003 -0.00009 -0.00006 -0.00015 3.12773 D27 -1.05548 0.00004 -0.00006 0.00006 -0.00000 -1.05548 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000266 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-1.113244D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5341 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0924 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0926 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5401 -DE/DX = 0.0 ! ! R6 R(2,5) 1.533 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0919 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9918 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0862 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0864 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0924 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0943 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0926 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.7525 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.1544 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.2583 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.8974 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.6317 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9953 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.6108 -DE/DX = 0.0001 ! ! A8 A(1,2,5) 111.8272 -DE/DX = -0.0004 ! ! A9 A(1,2,12) 107.4927 -DE/DX = 0.0003 ! ! A10 A(3,2,5) 110.939 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.0211 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.7701 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.3797 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.697 -DE/DX = 0.0002 ! ! A15 A(2,3,14) 112.9015 -DE/DX = -0.0002 ! ! A16 A(4,3,13) 103.6911 -DE/DX = 0.0003 ! ! A17 A(4,3,14) 104.2055 -DE/DX = -0.0003 ! ! A18 A(13,3,14) 109.2465 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.8657 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.1242 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.1601 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.6859 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.8593 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9959 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -178.4873 -DE/DX = -0.0001 ! ! D2 D(6,1,2,5) 57.3232 -DE/DX = 0.0 ! ! D3 D(6,1,2,12) -60.772 -DE/DX = 0.0001 ! ! D4 D(7,1,2,3) -58.5529 -DE/DX = -0.0001 ! ! D5 D(7,1,2,5) 177.2575 -DE/DX = 0.0 ! ! D6 D(7,1,2,12) 59.1623 -DE/DX = 0.0001 ! ! D7 D(8,1,2,3) 61.8445 -DE/DX = -0.0001 ! ! D8 D(8,1,2,5) -62.3451 -DE/DX = 0.0 ! ! D9 D(8,1,2,12) 179.5597 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) 122.4001 -DE/DX = 0.0009 ! ! D11 D(1,2,3,13) 4.9924 -DE/DX = 0.0003 ! ! D12 D(1,2,3,14) -119.3798 -DE/DX = 0.0003 ! ! D13 D(5,2,3,4) -112.9032 -DE/DX = 0.0005 ! ! D14 D(5,2,3,13) 129.689 -DE/DX = 0.0 ! ! D15 D(5,2,3,14) 5.3169 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 5.0092 -DE/DX = 0.0005 ! ! D17 D(12,2,3,13) -112.3985 -DE/DX = 0.0 ! ! D18 D(12,2,3,14) 123.2293 -DE/DX = 0.0 ! ! D19 D(1,2,5,9) -58.4383 -DE/DX = -0.0001 ! ! D20 D(1,2,5,10) 61.285 -DE/DX = -0.0001 ! ! D21 D(1,2,5,11) -178.4037 -DE/DX = -0.0001 ! ! D22 D(3,2,5,9) 177.556 -DE/DX = 0.0 ! ! D23 D(3,2,5,10) -62.7207 -DE/DX = 0.0 ! ! D24 D(3,2,5,11) 57.5906 -DE/DX = 0.0 ! ! D25 D(12,2,5,9) 59.4911 -DE/DX = 0.0 ! ! D26 D(12,2,5,10) 179.2144 -DE/DX = 0.0 ! ! D27 D(12,2,5,11) -60.4743 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00843127 RMS(Int)= 0.00623454 Iteration 2 RMS(Cart)= 0.00006811 RMS(Int)= 0.00623431 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00623431 Iteration 1 RMS(Cart)= 0.00530555 RMS(Int)= 0.00392825 Iteration 2 RMS(Cart)= 0.00334026 RMS(Int)= 0.00436200 Iteration 3 RMS(Cart)= 0.00210342 RMS(Int)= 0.00499868 Iteration 4 RMS(Cart)= 0.00132475 RMS(Int)= 0.00549619 Iteration 5 RMS(Cart)= 0.00083441 RMS(Int)= 0.00583778 Iteration 6 RMS(Cart)= 0.00052560 RMS(Int)= 0.00606215 Iteration 7 RMS(Cart)= 0.00033109 RMS(Int)= 0.00620673 Iteration 8 RMS(Cart)= 0.00020857 RMS(Int)= 0.00629899 Iteration 9 RMS(Cart)= 0.00013139 RMS(Int)= 0.00635756 Iteration 10 RMS(Cart)= 0.00008277 RMS(Int)= 0.00639463 Iteration 11 RMS(Cart)= 0.00005214 RMS(Int)= 0.00641805 Iteration 12 RMS(Cart)= 0.00003285 RMS(Int)= 0.00643283 Iteration 13 RMS(Cart)= 0.00002069 RMS(Int)= 0.00644216 Iteration 14 RMS(Cart)= 0.00001304 RMS(Int)= 0.00644803 Iteration 15 RMS(Cart)= 0.00000821 RMS(Int)= 0.00645174 Iteration 16 RMS(Cart)= 0.00000517 RMS(Int)= 0.00645407 Iteration 17 RMS(Cart)= 0.00000326 RMS(Int)= 0.00645554 Iteration 18 RMS(Cart)= 0.00000205 RMS(Int)= 0.00645647 Iteration 19 RMS(Cart)= 0.00000129 RMS(Int)= 0.00645705 Iteration 20 RMS(Cart)= 0.00000081 RMS(Int)= 0.00645742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078776 -0.414886 -0.113141 2 6 0 0.105644 0.039443 1.340483 3 6 0 1.550481 -0.202217 1.815593 4 35 0 2.423679 1.429310 2.552830 5 6 0 -0.899179 -0.672489 2.253395 6 1 0 -1.100196 -0.225616 -0.451246 7 1 0 0.600680 0.118336 -0.782291 8 1 0 0.112649 -1.486999 -0.221192 9 1 0 -1.924717 -0.466814 1.938354 10 1 0 -0.755026 -1.756988 2.228570 11 1 0 -0.794190 -0.341512 3.289394 12 1 0 -0.093698 1.111449 1.397928 13 1 0 2.213394 -0.543178 1.025586 14 1 0 1.597365 -0.898932 2.647851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534095 0.000000 3 C 2.533717 1.540027 0.000000 4 Br 4.095209 2.962230 1.991952 0.000000 5 C 2.517918 1.532946 2.532521 3.943172 0.000000 6 H 1.092446 2.175913 3.487864 4.917413 2.748669 7 H 1.092588 2.181159 2.784579 4.020574 3.477121 8 H 1.094415 2.183781 2.804732 4.641219 2.794781 9 H 2.760222 2.176261 3.487418 4.783452 1.092374 10 H 2.782473 2.180966 2.811267 4.512405 1.094319 11 H 3.477707 2.180157 2.772900 3.746067 1.092640 12 H 2.147848 1.091895 2.145573 2.787834 2.136131 13 H 2.562655 2.209348 1.086195 2.503478 3.348485 14 H 3.266010 2.194309 1.086399 2.472354 2.537638 6 7 8 9 10 6 H 0.000000 7 H 1.766599 0.000000 8 H 1.764937 1.769211 0.000000 9 H 2.539331 3.757917 3.139312 0.000000 10 H 3.105745 3.797375 2.612869 1.765489 0.000000 11 H 3.754925 4.328480 3.802461 1.766097 1.769308 12 H 2.494038 2.494352 3.068560 2.477015 3.058635 13 H 3.641670 2.511348 2.618852 4.238272 3.425204 14 H 4.163483 3.714040 3.283536 3.618726 2.538857 11 12 13 14 11 H 0.000000 12 H 2.485845 0.000000 13 H 3.769756 2.863408 0.000000 14 H 2.538076 2.909232 1.771382 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9414668 1.3015140 1.1836065 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 321.7594214559 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.91D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.026153 0.032067 0.019693 Rot= 0.999973 -0.005662 0.004647 -0.000301 Ang= -0.84 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) = -2732.04495024 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001738386 0.001556629 -0.000778816 2 6 -0.001354551 -0.001640801 -0.000416434 3 6 -0.001316676 -0.001097865 0.002724513 4 35 0.000149101 0.000159589 -0.000916578 5 6 0.000312405 0.000828343 0.002293828 6 1 0.000108160 0.000036774 0.000114635 7 1 -0.000023005 -0.000154453 -0.000474906 8 1 0.000067990 0.000144788 0.000279888 9 1 0.000098479 0.000098943 0.000002487 10 1 0.000111081 0.000107494 -0.000074855 11 1 -0.000244326 -0.000156816 0.000264489 12 1 -0.000100560 -0.000123729 -0.001589947 13 1 0.000189845 0.001576754 -0.000432029 14 1 0.000263671 -0.001335648 -0.000996276 ------------------------------------------------------------------- Cartesian Forces: Max 0.002724513 RMS 0.000935271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002850353 RMS 0.000696894 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 36 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00271 0.00326 0.01370 0.03906 0.04117 Eigenvalues --- 0.04586 0.04730 0.04948 0.05113 0.05473 Eigenvalues --- 0.05563 0.11364 0.12104 0.12593 0.12892 Eigenvalues --- 0.13444 0.14853 0.15056 0.15692 0.17259 Eigenvalues --- 0.17615 0.18505 0.20005 0.27050 0.28075 Eigenvalues --- 0.30761 0.33766 0.33984 0.34093 0.34257 Eigenvalues --- 0.34532 0.34749 0.34961 0.35103 0.35318 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.45451178D-04 EMin= 2.71267412D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02567448 RMS(Int)= 0.00053811 Iteration 2 RMS(Cart)= 0.00052819 RMS(Int)= 0.00008992 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00008992 Iteration 1 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000270 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000309 Iteration 4 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89902 0.00012 0.00000 0.00039 0.00039 2.89941 R2 2.06442 -0.00013 0.00000 0.00009 0.00009 2.06451 R3 2.06469 0.00020 0.00000 -0.00017 -0.00017 2.06452 R4 2.06814 -0.00016 0.00000 0.00038 0.00038 2.06852 R5 2.91023 -0.00044 0.00000 -0.00118 -0.00118 2.90905 R6 2.89685 0.00089 0.00000 -0.00162 -0.00162 2.89523 R7 2.06338 -0.00019 0.00000 0.00021 0.00021 2.06359 R8 3.76424 -0.00014 0.00000 -0.00093 -0.00093 3.76332 R9 2.05261 -0.00007 0.00000 -0.00013 -0.00013 2.05248 R10 2.05300 0.00010 0.00000 0.00055 0.00055 2.05354 R11 2.06429 -0.00007 0.00000 -0.00003 -0.00003 2.06426 R12 2.06796 -0.00009 0.00000 -0.00007 -0.00007 2.06789 R13 2.06479 0.00018 0.00000 0.00005 0.00005 2.06484 A1 1.93301 -0.00017 0.00000 -0.00074 -0.00074 1.93227 A2 1.94017 0.00077 0.00000 0.00040 0.00040 1.94057 A3 1.94190 -0.00052 0.00000 0.00146 0.00146 1.94336 A4 1.88320 -0.00020 0.00000 0.00060 0.00060 1.88380 A5 1.87833 0.00023 0.00000 -0.00108 -0.00108 1.87725 A6 1.88478 -0.00012 0.00000 -0.00071 -0.00071 1.88407 A7 1.93760 -0.00144 0.00000 -0.00931 -0.00955 1.92805 A8 1.92618 0.00285 0.00000 0.02787 0.02794 1.95412 A9 1.89512 -0.00098 0.00000 -0.02165 -0.02175 1.87337 A10 1.93732 -0.00104 0.00000 0.00235 0.00234 1.93965 A11 1.88505 0.00104 0.00000 -0.00118 -0.00137 1.88368 A12 1.88069 -0.00044 0.00000 0.00089 0.00105 1.88175 A13 1.97896 -0.00031 0.00000 -0.00083 -0.00109 1.97786 A14 1.97954 -0.00072 0.00000 -0.01351 -0.01361 1.96593 A15 1.95785 0.00075 0.00000 0.01368 0.01360 1.97145 A16 1.83253 -0.00059 0.00000 -0.02402 -0.02429 1.80824 A17 1.79550 0.00093 0.00000 0.02632 0.02610 1.82161 A18 1.90660 0.00001 0.00000 -0.00022 -0.00014 1.90646 A19 1.93498 -0.00018 0.00000 0.00059 0.00059 1.93557 A20 1.93949 -0.00028 0.00000 -0.00024 -0.00024 1.93925 A21 1.94013 0.00057 0.00000 -0.00058 -0.00058 1.93955 A22 1.87939 0.00016 0.00000 -0.00008 -0.00008 1.87931 A23 1.88244 -0.00017 0.00000 -0.00049 -0.00049 1.88195 A24 1.88499 -0.00012 0.00000 0.00082 0.00082 1.88581 D1 -3.12443 -0.00015 0.00000 0.00578 0.00570 -3.11873 D2 1.00309 0.00019 0.00000 -0.01040 -0.01046 0.99263 D3 -1.05468 -0.00034 0.00000 -0.01461 -0.01447 -1.06915 D4 -1.03103 -0.00000 0.00000 0.00631 0.00623 -1.02480 D5 3.09650 0.00033 0.00000 -0.00988 -0.00993 3.08656 D6 1.03873 -0.00020 0.00000 -0.01408 -0.01394 1.02479 D7 1.07034 0.00002 0.00000 0.00668 0.00659 1.07693 D8 -1.08532 0.00035 0.00000 -0.00951 -0.00957 -1.09489 D9 3.14009 -0.00017 0.00000 -0.01372 -0.01358 3.12652 D10 2.19911 -0.00177 0.00000 0.00000 0.00001 2.19912 D11 0.11102 -0.00022 0.00000 0.04236 0.04229 0.15330 D12 -2.05943 -0.00027 0.00000 0.04234 0.04242 -2.01701 D13 -1.93481 0.00013 0.00000 0.03087 0.03082 -1.90398 D14 2.26028 0.00167 0.00000 0.07323 0.07310 2.33339 D15 0.08984 0.00162 0.00000 0.07321 0.07324 0.16308 D16 0.12329 -0.00038 0.00000 0.03258 0.03261 0.15590 D17 -1.96480 0.00117 0.00000 0.07494 0.07489 -1.88991 D18 2.14794 0.00112 0.00000 0.07492 0.07502 2.22296 D19 -1.02559 -0.00021 0.00000 0.00038 0.00040 -1.02518 D20 1.06389 -0.00030 0.00000 0.00051 0.00053 1.06442 D21 -3.11932 -0.00025 0.00000 0.00099 0.00102 -3.11830 D22 3.10177 0.00036 0.00000 -0.00904 -0.00912 3.09265 D23 -1.09194 0.00026 0.00000 -0.00891 -0.00899 -1.10093 D24 1.00804 0.00031 0.00000 -0.00843 -0.00851 0.99953 D25 1.04103 -0.00004 0.00000 -0.00949 -0.00943 1.03160 D26 3.13050 -0.00014 0.00000 -0.00936 -0.00930 3.12120 D27 -1.05271 -0.00009 0.00000 -0.00887 -0.00882 -1.06153 Item Value Threshold Converged? Maximum Force 0.002134 0.000450 NO RMS Force 0.000599 0.000300 NO Maximum Displacement 0.088981 0.001800 NO RMS Displacement 0.025677 0.001200 NO Predicted change in Energy=-2.814826D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067800 -0.419061 -0.116954 2 6 0 0.098137 0.026157 1.341924 3 6 0 1.543851 -0.209239 1.815487 4 35 0 2.402171 1.422107 2.569088 5 6 0 -0.906450 -0.664772 2.269675 6 1 0 -1.086601 -0.232333 -0.464395 7 1 0 0.616443 0.121595 -0.775023 8 1 0 0.129205 -1.489673 -0.231682 9 1 0 -1.932351 -0.454493 1.958935 10 1 0 -0.771642 -1.750652 2.257829 11 1 0 -0.791916 -0.320642 3.300389 12 1 0 -0.096953 1.099970 1.378623 13 1 0 2.207751 -0.496092 1.005168 14 1 0 1.614266 -0.943967 2.613050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534301 0.000000 3 C 2.525028 1.539403 0.000000 4 Br 4.087233 2.960267 1.991461 0.000000 5 C 2.541595 1.532090 2.533332 3.923224 0.000000 6 H 1.092492 2.175594 3.481044 4.910267 2.773914 7 H 1.092498 2.181563 2.771332 4.007897 3.493961 8 H 1.094616 2.185164 2.798505 4.635639 2.830165 9 H 2.790542 2.175916 3.487794 4.762562 1.092359 10 H 2.812139 2.180011 2.816581 4.498486 1.094280 11 H 3.494605 2.179002 2.770045 3.711357 1.092664 12 H 2.131913 1.092007 2.144088 2.786862 2.136252 13 H 2.538350 2.199231 1.086123 2.482565 3.365365 14 H 3.249276 2.203531 1.086688 2.494200 2.559270 6 7 8 9 10 6 H 0.000000 7 H 1.766950 0.000000 8 H 1.764439 1.768843 0.000000 9 H 2.576273 3.781899 3.181260 0.000000 10 H 3.132890 3.824955 2.660320 1.765392 0.000000 11 H 3.777332 4.334517 3.832835 1.765788 1.769823 12 H 2.480151 2.470697 3.057855 2.474229 3.058473 13 H 3.616896 2.466349 2.614833 4.248747 3.466968 14 H 4.155932 3.689189 3.255104 3.639498 2.543517 11 12 13 14 11 H 0.000000 12 H 2.488835 0.000000 13 H 3.781114 2.828168 0.000000 14 H 2.578891 2.937645 1.771469 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8465991 1.3115208 1.1891008 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 322.0122675735 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.13D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.003504 -0.007265 0.004545 Rot= 0.999997 -0.000690 0.002295 -0.000653 Ang= -0.28 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04523194 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000446368 -0.001484049 0.000328217 2 6 0.000465522 0.001542137 -0.000318836 3 6 0.000344355 -0.000151648 -0.001165896 4 35 -0.000319844 -0.000222811 0.001061905 5 6 -0.000085657 0.000069681 0.000142041 6 1 0.000021569 0.000037167 -0.000002351 7 1 -0.000019042 0.000064607 0.000029746 8 1 0.000006852 0.000066398 0.000062545 9 1 0.000004908 0.000023298 -0.000012325 10 1 0.000039254 -0.000008218 0.000043546 11 1 0.000009075 -0.000073466 0.000004209 12 1 0.000005662 0.000028105 -0.000025208 13 1 0.000018709 0.000086282 -0.000044971 14 1 -0.000044995 0.000022517 -0.000102621 ------------------------------------------------------------------- Cartesian Forces: Max 0.001542137 RMS 0.000438299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001444119 RMS 0.000300566 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 36 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.82D-04 DEPred=-2.81D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 1.0163D+00 5.3705D-01 Trust test= 1.00D+00 RLast= 1.79D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00271 0.00326 0.01376 0.03912 0.04116 Eigenvalues --- 0.04585 0.04716 0.04950 0.05106 0.05466 Eigenvalues --- 0.05562 0.11345 0.12103 0.12582 0.12906 Eigenvalues --- 0.13427 0.14891 0.15054 0.15690 0.17175 Eigenvalues --- 0.17589 0.18599 0.19995 0.26986 0.28097 Eigenvalues --- 0.30771 0.33766 0.33984 0.34093 0.34256 Eigenvalues --- 0.34531 0.34749 0.34964 0.35106 0.35321 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.12822371D-06 EMin= 2.71225747D-03 Quartic linear search produced a step of 0.03217. Iteration 1 RMS(Cart)= 0.00129729 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000295 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89941 0.00003 0.00001 0.00004 0.00005 2.89946 R2 2.06451 -0.00001 0.00000 -0.00007 -0.00007 2.06444 R3 2.06452 0.00000 -0.00001 0.00001 0.00001 2.06453 R4 2.06852 -0.00007 0.00001 -0.00023 -0.00022 2.06831 R5 2.90905 -0.00004 -0.00004 -0.00021 -0.00025 2.90880 R6 2.89523 0.00012 -0.00005 0.00048 0.00042 2.89565 R7 2.06359 0.00003 0.00001 0.00012 0.00013 2.06373 R8 3.76332 0.00008 -0.00003 0.00064 0.00061 3.76393 R9 2.05248 0.00002 -0.00000 0.00008 0.00008 2.05255 R10 2.05354 -0.00009 0.00002 -0.00032 -0.00030 2.05324 R11 2.06426 0.00000 -0.00000 -0.00003 -0.00003 2.06423 R12 2.06789 0.00001 -0.00000 0.00005 0.00005 2.06794 R13 2.06484 -0.00002 0.00000 -0.00004 -0.00004 2.06480 A1 1.93227 0.00001 -0.00002 -0.00013 -0.00015 1.93212 A2 1.94057 -0.00006 0.00001 -0.00069 -0.00067 1.93990 A3 1.94336 -0.00006 0.00005 -0.00007 -0.00003 1.94334 A4 1.88380 0.00000 0.00002 -0.00019 -0.00017 1.88363 A5 1.87725 0.00005 -0.00003 0.00064 0.00060 1.87785 A6 1.88407 0.00007 -0.00002 0.00049 0.00047 1.88454 A7 1.92805 0.00027 -0.00031 0.00112 0.00080 1.92885 A8 1.95412 -0.00054 0.00090 0.00008 0.00098 1.95510 A9 1.87337 0.00040 -0.00070 -0.00010 -0.00081 1.87256 A10 1.93965 -0.00010 0.00008 -0.00057 -0.00049 1.93916 A11 1.88368 0.00000 -0.00004 -0.00021 -0.00026 1.88343 A12 1.88175 0.00000 0.00003 -0.00036 -0.00032 1.88143 A13 1.97786 0.00009 -0.00004 0.00044 0.00040 1.97826 A14 1.96593 0.00026 -0.00044 -0.00000 -0.00044 1.96549 A15 1.97145 -0.00035 0.00044 -0.00033 0.00010 1.97156 A16 1.80824 0.00049 -0.00078 -0.00064 -0.00143 1.80681 A17 1.82161 -0.00052 0.00084 0.00013 0.00097 1.82258 A18 1.90646 0.00005 -0.00000 0.00040 0.00040 1.90686 A19 1.93557 -0.00003 0.00002 0.00004 0.00005 1.93562 A20 1.93925 -0.00001 -0.00001 -0.00013 -0.00014 1.93912 A21 1.93955 0.00005 -0.00002 0.00011 0.00010 1.93964 A22 1.87931 0.00003 -0.00000 0.00041 0.00041 1.87971 A23 1.88195 0.00001 -0.00002 0.00028 0.00026 1.88221 A24 1.88581 -0.00005 0.00003 -0.00071 -0.00068 1.88513 D1 -3.11873 -0.00022 0.00018 -0.00145 -0.00127 -3.12000 D2 0.99263 0.00010 -0.00034 -0.00160 -0.00194 0.99069 D3 -1.06915 0.00016 -0.00047 -0.00115 -0.00161 -1.07075 D4 -1.02480 -0.00025 0.00020 -0.00222 -0.00202 -1.02682 D5 3.08656 0.00007 -0.00032 -0.00237 -0.00269 3.08387 D6 1.02479 0.00013 -0.00045 -0.00192 -0.00237 1.02242 D7 1.07693 -0.00025 0.00021 -0.00211 -0.00190 1.07503 D8 -1.09489 0.00008 -0.00031 -0.00226 -0.00257 -1.09747 D9 3.12652 0.00013 -0.00044 -0.00181 -0.00224 3.12427 D10 2.19912 0.00144 0.00000 0.00000 -0.00000 2.19912 D11 0.15330 0.00058 0.00136 0.00052 0.00188 0.15519 D12 -2.01701 0.00058 0.00136 0.00025 0.00162 -2.01539 D13 -1.90398 0.00086 0.00099 0.00051 0.00150 -1.90248 D14 2.33339 -0.00000 0.00235 0.00104 0.00338 2.33677 D15 0.16308 0.00000 0.00236 0.00076 0.00312 0.16619 D16 0.15590 0.00081 0.00105 -0.00037 0.00068 0.15658 D17 -1.88991 -0.00006 0.00241 0.00015 0.00256 -1.88736 D18 2.22296 -0.00005 0.00241 -0.00012 0.00229 2.22525 D19 -1.02518 -0.00010 0.00001 -0.00052 -0.00051 -1.02569 D20 1.06442 -0.00009 0.00002 -0.00007 -0.00005 1.06437 D21 -3.11830 -0.00013 0.00003 -0.00097 -0.00094 -3.11924 D22 3.09265 0.00003 -0.00029 -0.00162 -0.00191 3.09074 D23 -1.10093 0.00004 -0.00029 -0.00116 -0.00146 -1.10239 D24 0.99953 0.00000 -0.00027 -0.00207 -0.00234 0.99719 D25 1.03160 0.00008 -0.00030 -0.00082 -0.00113 1.03047 D26 3.12120 0.00009 -0.00030 -0.00037 -0.00067 3.12053 D27 -1.06153 0.00005 -0.00028 -0.00127 -0.00156 -1.06308 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.003597 0.001800 NO RMS Displacement 0.001297 0.001200 NO Predicted change in Energy=-8.320984D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067725 -0.419597 -0.117648 2 6 0 0.098211 0.025411 1.341321 3 6 0 1.543498 -0.209623 1.815932 4 35 0 2.401701 1.421806 2.570340 5 6 0 -0.906599 -0.664270 2.270129 6 1 0 -1.086875 -0.233912 -0.464513 7 1 0 0.615378 0.122967 -0.775338 8 1 0 0.131109 -1.489706 -0.232818 9 1 0 -1.932503 -0.452945 1.960165 10 1 0 -0.772604 -1.750282 2.258692 11 1 0 -0.790689 -0.320418 3.300761 12 1 0 -0.096664 1.099359 1.377250 13 1 0 2.208120 -0.494541 1.005468 14 1 0 1.613750 -0.945344 2.612374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534326 0.000000 3 C 2.525641 1.539269 0.000000 4 Br 4.088289 2.960823 1.991784 0.000000 5 C 2.542647 1.532315 2.532977 3.922587 0.000000 6 H 1.092456 2.175480 3.481362 4.911405 2.774162 7 H 1.092503 2.181106 2.772491 4.008927 3.494428 8 H 1.094501 2.185080 2.798362 4.635751 2.832476 9 H 2.792099 2.176142 3.487491 4.761547 1.092345 10 H 2.813284 2.180131 2.816734 4.498386 1.094307 11 H 3.495430 2.179253 2.768650 3.709475 1.092644 12 H 2.131381 1.092077 2.143830 2.787339 2.136262 13 H 2.538992 2.198832 1.086164 2.481670 3.365955 14 H 3.249122 2.203361 1.086527 2.495202 2.558963 6 7 8 9 10 6 H 0.000000 7 H 1.766817 0.000000 8 H 1.764705 1.769055 0.000000 9 H 2.577232 3.782374 3.184736 0.000000 10 H 3.132728 3.826342 2.663121 1.765664 0.000000 11 H 3.777895 4.334535 3.834465 1.765928 1.769391 12 H 2.479964 2.468600 3.057361 2.473811 3.058478 13 H 3.617426 2.467674 2.614896 4.249464 3.468742 14 H 4.155328 3.689801 3.254178 3.639196 2.543168 11 12 13 14 11 H 0.000000 12 H 2.489443 0.000000 13 H 3.780416 2.826795 0.000000 14 H 2.577932 2.938002 1.771622 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8433584 1.3114187 1.1889037 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 321.9871976659 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.14D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000595 -0.000042 0.000293 Rot= 1.000000 -0.000049 0.000150 0.000009 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) = -2732.04523279 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000378194 -0.001445088 0.000462425 2 6 0.000323980 0.001751341 -0.000095764 3 6 0.000482644 -0.000036870 -0.001498573 4 35 -0.000411163 -0.000297140 0.001107519 5 6 -0.000012222 0.000016484 0.000020253 6 1 0.000001163 0.000004056 -0.000003107 7 1 -0.000004042 0.000010809 0.000007938 8 1 -0.000008462 0.000008232 0.000007429 9 1 -0.000000014 -0.000002250 -0.000003141 10 1 0.000001911 -0.000008623 0.000000842 11 1 0.000003189 -0.000005117 -0.000008266 12 1 0.000007246 0.000004243 0.000009743 13 1 -0.000006920 -0.000001943 -0.000008203 14 1 0.000000886 0.000001864 0.000000905 ------------------------------------------------------------------- Cartesian Forces: Max 0.001751341 RMS 0.000477897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001552241 RMS 0.000319166 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 36 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.49D-07 DEPred=-8.32D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.04D-02 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00276 0.00326 0.01358 0.03906 0.04120 Eigenvalues --- 0.04609 0.04689 0.04919 0.05107 0.05458 Eigenvalues --- 0.05546 0.11345 0.12090 0.12611 0.12988 Eigenvalues --- 0.13353 0.14948 0.15032 0.15656 0.17211 Eigenvalues --- 0.17667 0.18432 0.19941 0.26824 0.28098 Eigenvalues --- 0.30784 0.33766 0.33980 0.34048 0.34249 Eigenvalues --- 0.34519 0.34758 0.34920 0.35106 0.35324 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.43385474D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97070 0.02930 Iteration 1 RMS(Cart)= 0.00011174 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89946 0.00000 -0.00000 0.00001 0.00001 2.89947 R2 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R3 2.06453 -0.00000 -0.00000 -0.00000 -0.00001 2.06453 R4 2.06831 -0.00001 0.00001 -0.00004 -0.00003 2.06827 R5 2.90880 -0.00001 0.00001 -0.00003 -0.00003 2.90877 R6 2.89565 0.00001 -0.00001 0.00004 0.00003 2.89569 R7 2.06373 0.00000 -0.00000 0.00002 0.00001 2.06374 R8 3.76393 -0.00000 -0.00002 -0.00001 -0.00002 3.76390 R9 2.05255 0.00000 -0.00000 0.00001 0.00001 2.05256 R10 2.05324 -0.00000 0.00001 -0.00001 -0.00000 2.05324 R11 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R12 2.06794 0.00001 -0.00000 0.00003 0.00003 2.06797 R13 2.06480 -0.00001 0.00000 -0.00003 -0.00003 2.06477 A1 1.93212 0.00000 0.00000 0.00001 0.00001 1.93213 A2 1.93990 -0.00001 0.00002 -0.00012 -0.00010 1.93979 A3 1.94334 -0.00000 0.00000 -0.00001 -0.00001 1.94332 A4 1.88363 0.00000 0.00000 -0.00004 -0.00004 1.88359 A5 1.87785 0.00000 -0.00002 0.00004 0.00002 1.87787 A6 1.88454 0.00001 -0.00001 0.00014 0.00012 1.88466 A7 1.92885 0.00018 -0.00002 0.00002 -0.00000 1.92885 A8 1.95510 -0.00063 -0.00003 0.00009 0.00007 1.95517 A9 1.87256 0.00048 0.00002 0.00002 0.00004 1.87261 A10 1.93916 0.00003 0.00001 0.00001 0.00002 1.93918 A11 1.88343 -0.00001 0.00001 -0.00011 -0.00010 1.88332 A12 1.88143 -0.00002 0.00001 -0.00004 -0.00003 1.88140 A13 1.97826 0.00000 -0.00001 0.00003 0.00002 1.97828 A14 1.96549 0.00030 0.00001 -0.00010 -0.00008 1.96540 A15 1.97156 -0.00031 -0.00000 0.00002 0.00002 1.97157 A16 1.80681 0.00058 0.00004 -0.00000 0.00004 1.80685 A17 1.82258 -0.00057 -0.00003 0.00002 -0.00000 1.82257 A18 1.90686 0.00001 -0.00001 0.00003 0.00002 1.90687 A19 1.93562 -0.00000 -0.00000 0.00000 -0.00000 1.93562 A20 1.93912 -0.00000 0.00000 -0.00002 -0.00001 1.93911 A21 1.93964 -0.00000 -0.00000 -0.00001 -0.00001 1.93963 A22 1.87971 -0.00000 -0.00001 0.00001 0.00000 1.87971 A23 1.88221 0.00000 -0.00001 0.00006 0.00005 1.88226 A24 1.88513 -0.00000 0.00002 -0.00005 -0.00003 1.88510 D1 -3.12000 -0.00022 0.00004 0.00025 0.00029 -3.11971 D2 0.99069 0.00007 0.00006 0.00016 0.00022 0.99091 D3 -1.07075 0.00015 0.00005 0.00014 0.00019 -1.07056 D4 -1.02682 -0.00022 0.00006 0.00012 0.00018 -1.02664 D5 3.08387 0.00007 0.00008 0.00003 0.00011 3.08397 D6 1.02242 0.00015 0.00007 0.00001 0.00008 1.02250 D7 1.07503 -0.00022 0.00006 0.00020 0.00026 1.07529 D8 -1.09747 0.00007 0.00008 0.00011 0.00019 -1.09728 D9 3.12427 0.00015 0.00007 0.00009 0.00016 3.12443 D10 2.19912 0.00155 0.00000 0.00000 -0.00000 2.19912 D11 0.15519 0.00059 -0.00006 0.00005 -0.00000 0.15518 D12 -2.01539 0.00059 -0.00005 0.00007 0.00002 -2.01537 D13 -1.90248 0.00089 -0.00004 0.00014 0.00010 -1.90239 D14 2.33677 -0.00007 -0.00010 0.00019 0.00009 2.33686 D15 0.16619 -0.00007 -0.00009 0.00021 0.00012 0.16631 D16 0.15658 0.00088 -0.00002 0.00003 0.00001 0.15658 D17 -1.88736 -0.00008 -0.00007 0.00008 0.00000 -1.88735 D18 2.22525 -0.00008 -0.00007 0.00010 0.00003 2.22528 D19 -1.02569 -0.00014 0.00001 0.00012 0.00014 -1.02555 D20 1.06437 -0.00014 0.00000 0.00013 0.00013 1.06450 D21 -3.11924 -0.00014 0.00003 0.00005 0.00008 -3.11916 D22 3.09074 0.00007 0.00006 0.00002 0.00008 3.09082 D23 -1.10239 0.00007 0.00004 0.00003 0.00007 -1.10232 D24 0.99719 0.00007 0.00007 -0.00005 0.00002 0.99721 D25 1.03047 0.00007 0.00003 0.00018 0.00021 1.03068 D26 3.12053 0.00007 0.00002 0.00019 0.00021 3.12073 D27 -1.06308 0.00007 0.00005 0.00011 0.00015 -1.06293 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000359 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-4.179990D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5343 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0925 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0925 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5393 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5323 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0921 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9918 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0862 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0865 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0923 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0943 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0926 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.7022 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.1479 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.345 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.924 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.5927 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9761 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.515 -DE/DX = 0.0002 ! ! A8 A(1,2,5) 112.0191 -DE/DX = -0.0006 ! ! A9 A(1,2,12) 107.2899 -DE/DX = 0.0005 ! ! A10 A(3,2,5) 111.1056 -DE/DX = 0.0 ! ! A11 A(3,2,12) 107.9124 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.798 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.346 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.614 -DE/DX = 0.0003 ! ! A15 A(2,3,14) 112.9618 -DE/DX = -0.0003 ! ! A16 A(4,3,13) 103.5225 -DE/DX = 0.0006 ! ! A17 A(4,3,14) 104.4259 -DE/DX = -0.0006 ! ! A18 A(13,3,14) 109.2548 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.903 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.1032 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.1334 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.6997 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.8427 -DE/DX = 0.0 ! ! A24 A(10,5,11) 108.0099 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -178.7627 -DE/DX = -0.0002 ! ! D2 D(6,1,2,5) 56.7625 -DE/DX = 0.0001 ! ! D3 D(6,1,2,12) -61.3497 -DE/DX = 0.0002 ! ! D4 D(7,1,2,3) -58.8326 -DE/DX = -0.0002 ! ! D5 D(7,1,2,5) 176.6925 -DE/DX = 0.0001 ! ! D6 D(7,1,2,12) 58.5804 -DE/DX = 0.0001 ! ! D7 D(8,1,2,3) 61.5946 -DE/DX = -0.0002 ! ! D8 D(8,1,2,5) -62.8802 -DE/DX = 0.0001 ! ! D9 D(8,1,2,12) 179.0076 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) 126.0002 -DE/DX = 0.0016 ! ! D11 D(1,2,3,13) 8.8915 -DE/DX = 0.0006 ! ! D12 D(1,2,3,14) -115.4734 -DE/DX = 0.0006 ! ! D13 D(5,2,3,4) -109.0043 -DE/DX = 0.0009 ! ! D14 D(5,2,3,13) 133.8871 -DE/DX = -0.0001 ! ! D15 D(5,2,3,14) 9.5222 -DE/DX = -0.0001 ! ! D16 D(12,2,3,4) 8.9711 -DE/DX = 0.0009 ! ! D17 D(12,2,3,13) -108.1376 -DE/DX = -0.0001 ! ! D18 D(12,2,3,14) 127.4975 -DE/DX = -0.0001 ! ! D19 D(1,2,5,9) -58.7679 -DE/DX = -0.0001 ! ! D20 D(1,2,5,10) 60.9836 -DE/DX = -0.0001 ! ! D21 D(1,2,5,11) -178.7195 -DE/DX = -0.0001 ! ! D22 D(3,2,5,9) 177.0862 -DE/DX = 0.0001 ! ! D23 D(3,2,5,10) -63.1623 -DE/DX = 0.0001 ! ! D24 D(3,2,5,11) 57.1346 -DE/DX = 0.0001 ! ! D25 D(12,2,5,9) 59.0416 -DE/DX = 0.0001 ! ! D26 D(12,2,5,10) 178.7931 -DE/DX = 0.0001 ! ! D27 D(12,2,5,11) -60.91 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00841595 RMS(Int)= 0.00623537 Iteration 2 RMS(Cart)= 0.00006811 RMS(Int)= 0.00623513 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00623513 Iteration 1 RMS(Cart)= 0.00529709 RMS(Int)= 0.00392992 Iteration 2 RMS(Cart)= 0.00333578 RMS(Int)= 0.00436377 Iteration 3 RMS(Cart)= 0.00210116 RMS(Int)= 0.00500083 Iteration 4 RMS(Cart)= 0.00132370 RMS(Int)= 0.00549881 Iteration 5 RMS(Cart)= 0.00083399 RMS(Int)= 0.00584083 Iteration 6 RMS(Cart)= 0.00052548 RMS(Int)= 0.00606556 Iteration 7 RMS(Cart)= 0.00033111 RMS(Int)= 0.00621042 Iteration 8 RMS(Cart)= 0.00020864 RMS(Int)= 0.00630288 Iteration 9 RMS(Cart)= 0.00013147 RMS(Int)= 0.00636160 Iteration 10 RMS(Cart)= 0.00008285 RMS(Int)= 0.00639878 Iteration 11 RMS(Cart)= 0.00005221 RMS(Int)= 0.00642227 Iteration 12 RMS(Cart)= 0.00003290 RMS(Int)= 0.00643711 Iteration 13 RMS(Cart)= 0.00002073 RMS(Int)= 0.00644646 Iteration 14 RMS(Cart)= 0.00001306 RMS(Int)= 0.00645236 Iteration 15 RMS(Cart)= 0.00000823 RMS(Int)= 0.00645608 Iteration 16 RMS(Cart)= 0.00000519 RMS(Int)= 0.00645843 Iteration 17 RMS(Cart)= 0.00000327 RMS(Int)= 0.00645990 Iteration 18 RMS(Cart)= 0.00000206 RMS(Int)= 0.00646084 Iteration 19 RMS(Cart)= 0.00000130 RMS(Int)= 0.00646142 Iteration 20 RMS(Cart)= 0.00000082 RMS(Int)= 0.00646179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080077 -0.429733 -0.114652 2 6 0 0.107397 0.037776 1.334677 3 6 0 1.553057 -0.200439 1.806512 4 35 0 2.389891 1.408417 2.630505 5 6 0 -0.897864 -0.657644 2.258737 6 1 0 -1.103628 -0.247138 -0.450028 7 1 0 0.594805 0.100960 -0.790304 8 1 0 0.114848 -1.501973 -0.215734 9 1 0 -1.923596 -0.446070 1.948375 10 1 0 -0.762512 -1.743437 2.242200 11 1 0 -0.783756 -0.318700 3.291181 12 1 0 -0.087223 1.111497 1.378227 13 1 0 2.226716 -0.483596 1.002905 14 1 0 1.610050 -0.941016 2.599515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534362 0.000000 3 C 2.531911 1.539256 0.000000 4 Br 4.124976 2.961015 1.991902 0.000000 5 C 2.520654 1.532333 2.533881 3.900789 0.000000 6 H 1.092462 2.175529 3.485990 4.943200 2.747410 7 H 1.092522 2.181078 2.784338 4.078445 3.478533 8 H 1.094492 2.185099 2.802127 4.663397 2.803834 9 H 2.766751 2.176158 3.488205 4.744533 1.092344 10 H 2.783215 2.180151 2.816474 4.474663 1.094322 11 H 3.479539 2.179251 2.771086 3.673072 1.092632 12 H 2.145724 1.092085 2.143624 2.791497 2.135954 13 H 2.563811 2.207581 1.086176 2.501084 3.372003 14 H 3.238000 2.194497 1.086534 2.475671 2.546775 6 7 8 9 10 6 H 0.000000 7 H 1.766814 0.000000 8 H 1.764706 1.769147 0.000000 9 H 2.542490 3.760577 3.154925 0.000000 10 H 3.098929 3.800024 2.620974 1.765676 0.000000 11 H 3.755541 4.328401 3.808685 1.765952 1.769375 12 H 2.494290 2.487744 3.067861 2.474541 3.058286 13 H 3.641169 2.494080 2.642377 4.256807 3.472540 14 H 4.140680 3.688809 3.236655 3.627066 2.529942 11 12 13 14 11 H 0.000000 12 H 2.487975 0.000000 13 H 3.785015 2.835401 0.000000 14 H 2.568265 2.930033 1.771630 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9488127 1.3046845 1.1853102 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 321.9290845472 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.93D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.025292 0.031627 0.019414 Rot= 0.999973 -0.005715 0.004594 -0.000129 Ang= -0.84 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) = -2732.04526934 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001607837 0.000951323 -0.000562080 2 6 -0.001202662 -0.000834975 -0.000404849 3 6 -0.001154170 -0.001297641 0.002046702 4 35 -0.000063407 0.000039394 -0.000482950 5 6 0.000346152 0.000850111 0.002292443 6 1 0.000111001 0.000043749 0.000118495 7 1 -0.000021175 -0.000155841 -0.000471550 8 1 0.000064944 0.000147316 0.000288863 9 1 0.000102551 0.000099564 -0.000006342 10 1 0.000110217 0.000099847 -0.000080529 11 1 -0.000245986 -0.000155073 0.000259525 12 1 -0.000107293 -0.000115778 -0.001587753 13 1 0.000154409 0.001598695 -0.000357523 14 1 0.000297582 -0.001270691 -0.001052453 ------------------------------------------------------------------- Cartesian Forces: Max 0.002292443 RMS 0.000820933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002603261 RMS 0.000642163 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 37 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00276 0.00326 0.01355 0.03910 0.04121 Eigenvalues --- 0.04614 0.04689 0.04921 0.05109 0.05462 Eigenvalues --- 0.05547 0.11363 0.12090 0.12618 0.13012 Eigenvalues --- 0.13350 0.14937 0.15032 0.15656 0.17206 Eigenvalues --- 0.17645 0.18419 0.19967 0.26828 0.28079 Eigenvalues --- 0.30777 0.33766 0.33980 0.34047 0.34248 Eigenvalues --- 0.34518 0.34758 0.34920 0.35105 0.35323 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.47381554D-04 EMin= 2.75635480D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02593944 RMS(Int)= 0.00054433 Iteration 2 RMS(Cart)= 0.00053277 RMS(Int)= 0.00009004 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00009004 Iteration 1 RMS(Cart)= 0.00000442 RMS(Int)= 0.00000328 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000364 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000417 Iteration 4 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000459 Iteration 5 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89952 0.00008 0.00000 0.00043 0.00043 2.89995 R2 2.06445 -0.00013 0.00000 -0.00002 -0.00002 2.06443 R3 2.06457 0.00020 0.00000 -0.00020 -0.00020 2.06437 R4 2.06829 -0.00016 0.00000 -0.00023 -0.00023 2.06806 R5 2.90877 -0.00053 0.00000 -0.00182 -0.00182 2.90695 R6 2.89569 0.00088 0.00000 -0.00070 -0.00070 2.89499 R7 2.06374 -0.00016 0.00000 0.00048 0.00048 2.06422 R8 3.76415 -0.00019 0.00000 -0.00086 -0.00086 3.76329 R9 2.05258 -0.00006 0.00000 0.00010 0.00010 2.05267 R10 2.05325 0.00011 0.00000 0.00025 0.00025 2.05350 R11 2.06423 -0.00008 0.00000 -0.00005 -0.00005 2.06418 R12 2.06797 -0.00008 0.00000 0.00027 0.00027 2.06824 R13 2.06477 0.00017 0.00000 -0.00030 -0.00030 2.06447 A1 1.93214 -0.00018 0.00000 -0.00067 -0.00067 1.93147 A2 1.93979 0.00077 0.00000 -0.00121 -0.00121 1.93858 A3 1.94333 -0.00053 0.00000 0.00095 0.00095 1.94428 A4 1.88359 -0.00020 0.00000 -0.00003 -0.00003 1.88356 A5 1.87785 0.00024 0.00000 -0.00015 -0.00015 1.87771 A6 1.88467 -0.00011 0.00000 0.00114 0.00114 1.88581 A7 1.93601 -0.00141 0.00000 -0.00903 -0.00928 1.92673 A8 1.92963 0.00260 0.00000 0.02874 0.02881 1.95845 A9 1.89174 -0.00078 0.00000 -0.02084 -0.02094 1.87080 A10 1.94019 -0.00102 0.00000 0.00174 0.00171 1.94191 A11 1.88316 0.00104 0.00000 -0.00228 -0.00246 1.88069 A12 1.88099 -0.00044 0.00000 0.00043 0.00060 1.88158 A13 1.97836 -0.00038 0.00000 -0.00080 -0.00107 1.97730 A14 1.97801 -0.00060 0.00000 -0.01454 -0.01465 1.96337 A15 1.95894 0.00064 0.00000 0.01368 0.01360 1.97255 A16 1.82973 -0.00033 0.00000 -0.02379 -0.02407 1.80566 A17 1.79935 0.00071 0.00000 0.02612 0.02591 1.82526 A18 1.90684 0.00002 0.00000 0.00067 0.00074 1.90758 A19 1.93562 -0.00019 0.00000 0.00054 0.00054 1.93616 A20 1.93911 -0.00028 0.00000 -0.00058 -0.00058 1.93852 A21 1.93963 0.00058 0.00000 -0.00048 -0.00048 1.93915 A22 1.87971 0.00017 0.00000 0.00025 0.00025 1.87997 A23 1.88226 -0.00016 0.00000 0.00037 0.00037 1.88264 A24 1.88510 -0.00012 0.00000 -0.00007 -0.00007 1.88503 D1 -3.12877 -0.00024 0.00000 0.00871 0.00864 -3.12013 D2 0.99374 0.00022 0.00000 -0.00758 -0.00764 0.98610 D3 -1.06435 -0.00027 0.00000 -0.01211 -0.01198 -1.07633 D4 -1.03570 -0.00010 0.00000 0.00743 0.00736 -1.02834 D5 3.08681 0.00036 0.00000 -0.00885 -0.00891 3.07790 D6 1.02872 -0.00013 0.00000 -0.01339 -0.01325 1.01547 D7 1.06624 -0.00007 0.00000 0.00871 0.00864 1.07488 D8 -1.09443 0.00039 0.00000 -0.00758 -0.00764 -1.10207 D9 3.13066 -0.00011 0.00000 -0.01211 -0.01198 3.11868 D10 2.26194 -0.00113 0.00000 0.00000 0.00001 2.26195 D11 0.17911 0.00003 0.00000 0.04260 0.04252 0.22163 D12 -1.99133 -0.00004 0.00000 0.04222 0.04231 -1.94903 D13 -1.86662 0.00048 0.00000 0.03180 0.03175 -1.83487 D14 2.33373 0.00164 0.00000 0.07440 0.07426 2.40799 D15 0.16329 0.00158 0.00000 0.07402 0.07405 0.23734 D16 0.19233 -0.00001 0.00000 0.03193 0.03195 0.22428 D17 -1.89051 0.00115 0.00000 0.07453 0.07446 -1.81605 D18 2.22223 0.00109 0.00000 0.07415 0.07425 2.29649 D19 -1.03121 -0.00028 0.00000 0.00189 0.00191 -1.02930 D20 1.05884 -0.00038 0.00000 0.00217 0.00220 1.06104 D21 -3.12482 -0.00032 0.00000 0.00137 0.00140 -3.12342 D22 3.09371 0.00040 0.00000 -0.00829 -0.00837 3.08535 D23 -1.09942 0.00030 0.00000 -0.00800 -0.00808 -1.10750 D24 1.00010 0.00035 0.00000 -0.00880 -0.00888 0.99122 D25 1.03345 -0.00001 0.00000 -0.00677 -0.00672 1.02674 D26 3.12350 -0.00011 0.00000 -0.00649 -0.00643 3.11707 D27 -1.06016 -0.00006 0.00000 -0.00728 -0.00723 -1.06739 Item Value Threshold Converged? Maximum Force 0.002146 0.000450 NO RMS Force 0.000603 0.000300 NO Maximum Displacement 0.090695 0.001800 NO RMS Displacement 0.025937 0.001200 NO Predicted change in Energy=-2.822007D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069154 -0.434405 -0.119151 2 6 0 0.099827 0.023880 1.335629 3 6 0 1.545923 -0.207989 1.806148 4 35 0 2.367843 1.399498 2.646557 5 6 0 -0.904993 -0.649879 2.275468 6 1 0 -1.089209 -0.251678 -0.464905 7 1 0 0.612003 0.103919 -0.782182 8 1 0 0.129337 -1.505304 -0.226053 9 1 0 -1.931077 -0.434598 1.968926 10 1 0 -0.777931 -1.736941 2.273357 11 1 0 -0.780907 -0.297398 3.302044 12 1 0 -0.089813 1.099370 1.359376 13 1 0 2.218845 -0.435602 0.984406 14 1 0 1.627416 -0.983967 2.562495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534589 0.000000 3 C 2.523195 1.538293 0.000000 4 Br 4.117196 2.958844 1.991446 0.000000 5 C 2.545439 1.531964 2.534268 3.879318 0.000000 6 H 1.092450 2.175238 3.479010 4.935463 2.775274 7 H 1.092417 2.180333 2.769286 4.064204 3.495527 8 H 1.094373 2.185892 2.796351 4.658398 2.838873 9 H 2.797646 2.176198 3.488176 4.722691 1.092319 10 H 2.814793 2.179515 2.820687 4.457850 1.094465 11 H 3.497133 2.178463 2.767641 3.636447 1.092473 12 H 2.130477 1.092339 2.141127 2.790518 2.136262 13 H 2.540232 2.196525 1.086228 2.480431 3.386904 14 H 3.220496 2.203290 1.086666 2.497239 2.570427 6 7 8 9 10 6 H 0.000000 7 H 1.766701 0.000000 8 H 1.764506 1.769701 0.000000 9 H 2.581809 3.784950 3.195254 0.000000 10 H 3.130652 3.828445 2.669052 1.765934 0.000000 11 H 3.779821 4.333838 3.838626 1.766045 1.769319 12 H 2.480347 2.463683 3.057112 2.472825 3.058354 13 H 3.616290 2.448236 2.641121 4.265107 3.512199 14 H 4.132971 3.660795 3.208120 3.649246 2.536979 11 12 13 14 11 H 0.000000 12 H 2.490488 0.000000 13 H 3.793291 2.797614 0.000000 14 H 2.611193 2.955785 1.772246 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8526687 1.3152273 1.1910069 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 322.2040399602 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.16D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.003657 -0.007822 0.003993 Rot= 0.999997 -0.000760 0.002346 -0.000525 Ang= -0.29 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04554685 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000587891 -0.001686065 0.000771879 2 6 0.000434404 0.002352451 0.000017629 3 6 0.000549254 -0.000020107 -0.001978670 4 35 -0.000508121 -0.000428247 0.001460648 5 6 0.000111387 -0.000123400 -0.000138522 6 1 -0.000031476 -0.000033271 0.000020835 7 1 0.000013915 -0.000090318 -0.000070820 8 1 0.000062411 -0.000062274 -0.000070126 9 1 0.000008275 0.000016915 0.000023558 10 1 -0.000023836 0.000074072 -0.000011644 11 1 -0.000017003 0.000041367 0.000065485 12 1 -0.000037312 -0.000023021 -0.000113383 13 1 0.000033470 0.000040195 0.000072501 14 1 -0.000007477 -0.000058296 -0.000049370 ------------------------------------------------------------------- Cartesian Forces: Max 0.002352451 RMS 0.000625205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002086745 RMS 0.000431351 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 37 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.78D-04 DEPred=-2.82D-04 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 1.0163D+00 5.3612D-01 Trust test= 9.83D-01 RLast= 1.79D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00275 0.00326 0.01390 0.03896 0.04120 Eigenvalues --- 0.04594 0.04693 0.04922 0.05105 0.05465 Eigenvalues --- 0.05543 0.11347 0.12094 0.12575 0.13046 Eigenvalues --- 0.13365 0.14964 0.15047 0.15682 0.17182 Eigenvalues --- 0.17636 0.18409 0.19921 0.26851 0.28098 Eigenvalues --- 0.30782 0.33766 0.33980 0.34050 0.34249 Eigenvalues --- 0.34520 0.34754 0.34914 0.35107 0.35324 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.27550028D-06 EMin= 2.75338118D-03 Quartic linear search produced a step of 0.01256. Iteration 1 RMS(Cart)= 0.00143308 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89995 0.00000 0.00001 0.00001 0.00002 2.89997 R2 2.06443 0.00002 -0.00000 0.00007 0.00007 2.06450 R3 2.06437 0.00001 -0.00000 0.00001 0.00001 2.06438 R4 2.06806 0.00008 -0.00000 0.00027 0.00027 2.06834 R5 2.90695 -0.00002 -0.00002 -0.00027 -0.00030 2.90666 R6 2.89499 -0.00009 -0.00001 -0.00032 -0.00033 2.89466 R7 2.06422 -0.00002 0.00001 -0.00004 -0.00003 2.06419 R8 3.76329 0.00006 -0.00001 0.00053 0.00052 3.76381 R9 2.05267 -0.00004 0.00000 -0.00015 -0.00015 2.05253 R10 2.05350 0.00001 0.00000 0.00004 0.00004 2.05354 R11 2.06418 -0.00001 -0.00000 -0.00001 -0.00001 2.06417 R12 2.06824 -0.00008 0.00000 -0.00022 -0.00021 2.06803 R13 2.06447 0.00007 -0.00000 0.00020 0.00020 2.06467 A1 1.93147 -0.00004 -0.00001 -0.00023 -0.00024 1.93122 A2 1.93858 0.00013 -0.00002 0.00094 0.00092 1.93950 A3 1.94428 0.00004 0.00001 0.00030 0.00031 1.94459 A4 1.88356 -0.00001 -0.00000 0.00027 0.00027 1.88384 A5 1.87771 -0.00001 -0.00000 -0.00030 -0.00031 1.87740 A6 1.88581 -0.00011 0.00001 -0.00102 -0.00101 1.88480 A7 1.92673 0.00032 -0.00012 0.00054 0.00042 1.92715 A8 1.95845 -0.00087 0.00036 -0.00057 -0.00021 1.95824 A9 1.87080 0.00059 -0.00026 -0.00075 -0.00101 1.86979 A10 1.94191 -0.00003 0.00002 -0.00025 -0.00023 1.94168 A11 1.88069 0.00003 -0.00003 0.00071 0.00068 1.88137 A12 1.88158 0.00002 0.00001 0.00034 0.00035 1.88194 A13 1.97730 0.00001 -0.00001 0.00022 0.00020 1.97750 A14 1.96337 0.00050 -0.00018 0.00043 0.00024 1.96361 A15 1.97255 -0.00045 0.00017 -0.00006 0.00011 1.97265 A16 1.80566 0.00071 -0.00030 -0.00071 -0.00102 1.80464 A17 1.82526 -0.00072 0.00033 0.00038 0.00071 1.82597 A18 1.90758 -0.00003 0.00001 -0.00032 -0.00031 1.90727 A19 1.93616 -0.00000 0.00001 0.00001 0.00002 1.93617 A20 1.93852 0.00001 -0.00001 0.00012 0.00011 1.93864 A21 1.93915 0.00001 -0.00001 0.00005 0.00004 1.93919 A22 1.87997 -0.00000 0.00000 -0.00007 -0.00006 1.87990 A23 1.88264 -0.00002 0.00000 -0.00038 -0.00038 1.88226 A24 1.88503 0.00001 -0.00000 0.00026 0.00026 1.88529 D1 -3.12013 -0.00036 0.00011 -0.00370 -0.00359 -3.12372 D2 0.98610 0.00008 -0.00010 -0.00336 -0.00346 0.98265 D3 -1.07633 0.00019 -0.00015 -0.00299 -0.00314 -1.07946 D4 -1.02834 -0.00032 0.00009 -0.00290 -0.00280 -1.03114 D5 3.07790 0.00013 -0.00011 -0.00256 -0.00267 3.07523 D6 1.01547 0.00023 -0.00017 -0.00218 -0.00235 1.01312 D7 1.07488 -0.00034 0.00011 -0.00335 -0.00325 1.07163 D8 -1.10207 0.00010 -0.00010 -0.00302 -0.00311 -1.10518 D9 3.11868 0.00021 -0.00015 -0.00264 -0.00279 3.11589 D10 2.26195 0.00209 0.00000 0.00000 -0.00000 2.26195 D11 0.22163 0.00082 0.00053 0.00047 0.00100 0.22263 D12 -1.94903 0.00083 0.00053 0.00061 0.00115 -1.94788 D13 -1.83487 0.00117 0.00040 -0.00052 -0.00012 -1.83499 D14 2.40799 -0.00010 0.00093 -0.00005 0.00088 2.40887 D15 0.23734 -0.00009 0.00093 0.00009 0.00102 0.23836 D16 0.22428 0.00119 0.00040 0.00019 0.00059 0.22487 D17 -1.81605 -0.00007 0.00094 0.00066 0.00159 -1.81445 D18 2.29649 -0.00007 0.00093 0.00080 0.00173 2.29822 D19 -1.02930 -0.00017 0.00002 -0.00118 -0.00116 -1.03046 D20 1.06104 -0.00017 0.00003 -0.00118 -0.00115 1.05988 D21 -3.12342 -0.00015 0.00002 -0.00074 -0.00072 -3.12414 D22 3.08535 0.00009 -0.00011 -0.00128 -0.00139 3.08396 D23 -1.10750 0.00009 -0.00010 -0.00128 -0.00138 -1.10888 D24 0.99122 0.00011 -0.00011 -0.00084 -0.00095 0.99027 D25 1.02674 0.00005 -0.00008 -0.00221 -0.00229 1.02444 D26 3.11707 0.00005 -0.00008 -0.00221 -0.00229 3.11479 D27 -1.06739 0.00007 -0.00009 -0.00176 -0.00185 -1.06924 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.005336 0.001800 NO RMS Displacement 0.001433 0.001200 NO Predicted change in Energy=-6.706025D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069148 -0.434407 -0.119076 2 6 0 0.100070 0.023957 1.335661 3 6 0 1.545779 -0.208224 1.806705 4 35 0 2.368327 1.399211 2.647250 5 6 0 -0.904903 -0.649491 2.275277 6 1 0 -1.090215 -0.254501 -0.463433 7 1 0 0.609881 0.105055 -0.783372 8 1 0 0.132028 -1.504870 -0.226795 9 1 0 -1.930902 -0.432963 1.969356 10 1 0 -0.779016 -1.736574 2.272323 11 1 0 -0.780349 -0.297624 3.302116 12 1 0 -0.089744 1.099422 1.358294 13 1 0 2.219277 -0.435232 0.985369 14 1 0 1.627025 -0.984853 2.562441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534598 0.000000 3 C 2.523446 1.538137 0.000000 4 Br 4.117766 2.959151 1.991720 0.000000 5 C 2.545127 1.531791 2.533796 3.879379 0.000000 6 H 1.092486 2.175099 3.479099 4.936863 2.773244 7 H 1.092423 2.181005 2.771741 4.066466 3.495603 8 H 1.094516 2.186230 2.795550 4.657773 2.840292 9 H 2.797799 2.176051 3.487733 4.722263 1.092312 10 H 2.813955 2.179358 2.820874 4.458642 1.094352 11 H 3.497009 2.178416 2.766789 3.636242 1.092576 12 H 2.129713 1.092321 2.141483 2.791665 2.136361 13 H 2.541001 2.196496 1.086151 2.479767 3.386779 14 H 3.220331 2.203243 1.086688 2.498095 2.570135 6 7 8 9 10 6 H 0.000000 7 H 1.766909 0.000000 8 H 1.764453 1.769174 0.000000 9 H 2.580129 3.784515 3.198085 0.000000 10 H 3.126938 3.828564 2.670071 1.765795 0.000000 11 H 3.778522 4.334293 3.839672 1.765882 1.769479 12 H 2.480471 2.462717 3.056800 2.472138 3.058336 13 H 3.617239 2.451634 2.640089 4.265234 3.512763 14 H 4.131915 3.662915 3.207066 3.648997 2.537379 11 12 13 14 11 H 0.000000 12 H 2.491408 0.000000 13 H 3.792625 2.797466 0.000000 14 H 2.610527 2.956598 1.772005 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8541118 1.3149294 1.1907996 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 322.1858333819 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.15D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000697 0.000431 0.000401 Rot= 1.000000 -0.000037 0.000051 0.000082 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04554755 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000552704 -0.001922310 0.000683175 2 6 0.000417331 0.002378675 -0.000105061 3 6 0.000668579 0.000062483 -0.002036922 4 35 -0.000571632 -0.000492200 0.001484299 5 6 0.000003204 -0.000019369 -0.000030518 6 1 0.000005067 -0.000002848 0.000005961 7 1 0.000010844 -0.000010444 -0.000005663 8 1 0.000011271 -0.000010451 -0.000006829 9 1 -0.000001326 0.000007543 0.000005561 10 1 0.000001659 0.000011483 0.000006043 11 1 -0.000002960 0.000001661 0.000012038 12 1 0.000004149 -0.000002583 -0.000001627 13 1 0.000021435 -0.000001231 -0.000000683 14 1 -0.000014917 -0.000000410 -0.000009773 ------------------------------------------------------------------- Cartesian Forces: Max 0.002378675 RMS 0.000648920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002134691 RMS 0.000439069 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 37 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.96D-07 DEPred=-6.71D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.10D-02 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00274 0.00328 0.01392 0.03867 0.04121 Eigenvalues --- 0.04585 0.04692 0.04912 0.05137 0.05376 Eigenvalues --- 0.05536 0.11362 0.12098 0.12700 0.13009 Eigenvalues --- 0.13339 0.14647 0.14986 0.15622 0.17293 Eigenvalues --- 0.17643 0.18431 0.19933 0.26966 0.28096 Eigenvalues --- 0.30708 0.33766 0.33950 0.34016 0.34251 Eigenvalues --- 0.34513 0.34591 0.34886 0.35106 0.35459 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.09841501D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02794 -0.02794 Iteration 1 RMS(Cart)= 0.00009753 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89997 -0.00000 0.00000 0.00001 0.00002 2.89999 R2 2.06450 -0.00001 0.00000 -0.00002 -0.00002 2.06448 R3 2.06438 0.00001 0.00000 0.00001 0.00001 2.06439 R4 2.06834 0.00001 0.00001 0.00004 0.00005 2.06838 R5 2.90666 -0.00001 -0.00001 -0.00002 -0.00003 2.90663 R6 2.89466 -0.00000 -0.00001 -0.00002 -0.00003 2.89464 R7 2.06419 -0.00000 -0.00000 -0.00002 -0.00002 2.06417 R8 3.76381 -0.00001 0.00001 -0.00003 -0.00002 3.76379 R9 2.05253 0.00001 -0.00000 0.00004 0.00003 2.05256 R10 2.05354 -0.00001 0.00000 -0.00002 -0.00002 2.05353 R11 2.06417 0.00000 -0.00000 0.00001 0.00000 2.06418 R12 2.06803 -0.00001 -0.00001 -0.00003 -0.00004 2.06799 R13 2.06467 0.00001 0.00001 0.00003 0.00004 2.06471 A1 1.93122 -0.00000 -0.00001 0.00004 0.00003 1.93126 A2 1.93950 0.00001 0.00003 0.00002 0.00005 1.93955 A3 1.94459 0.00000 0.00001 -0.00004 -0.00003 1.94456 A4 1.88384 0.00000 0.00001 0.00008 0.00009 1.88392 A5 1.87740 0.00000 -0.00001 0.00002 0.00001 1.87741 A6 1.88480 -0.00001 -0.00003 -0.00013 -0.00015 1.88465 A7 1.92715 0.00024 0.00001 -0.00009 -0.00008 1.92707 A8 1.95824 -0.00087 -0.00001 -0.00003 -0.00003 1.95821 A9 1.86979 0.00066 -0.00003 0.00004 0.00001 1.86980 A10 1.94168 0.00005 -0.00001 0.00007 0.00006 1.94174 A11 1.88137 -0.00000 0.00002 -0.00002 -0.00000 1.88137 A12 1.88194 -0.00002 0.00001 0.00004 0.00005 1.88198 A13 1.97750 -0.00002 0.00001 -0.00011 -0.00010 1.97740 A14 1.96361 0.00046 0.00001 0.00018 0.00019 1.96380 A15 1.97265 -0.00045 0.00000 -0.00014 -0.00014 1.97252 A16 1.80464 0.00079 -0.00003 -0.00004 -0.00007 1.80457 A17 1.82597 -0.00075 0.00002 0.00010 0.00012 1.82610 A18 1.90727 0.00000 -0.00001 0.00000 -0.00000 1.90727 A19 1.93617 0.00000 0.00000 0.00001 0.00001 1.93619 A20 1.93864 0.00000 0.00000 0.00002 0.00002 1.93866 A21 1.93919 0.00001 0.00000 0.00001 0.00001 1.93920 A22 1.87990 0.00000 -0.00000 0.00006 0.00006 1.87996 A23 1.88226 -0.00001 -0.00001 -0.00006 -0.00007 1.88219 A24 1.88529 -0.00000 0.00001 -0.00004 -0.00004 1.88526 D1 -3.12372 -0.00030 -0.00010 0.00002 -0.00008 -3.12380 D2 0.98265 0.00009 -0.00010 0.00002 -0.00008 0.98257 D3 -1.07946 0.00020 -0.00009 -0.00003 -0.00012 -1.07958 D4 -1.03114 -0.00030 -0.00008 0.00016 0.00008 -1.03105 D5 3.07523 0.00010 -0.00007 0.00016 0.00009 3.07532 D6 1.01312 0.00021 -0.00007 0.00011 0.00004 1.01316 D7 1.07163 -0.00030 -0.00009 -0.00000 -0.00009 1.07154 D8 -1.10518 0.00009 -0.00009 -0.00000 -0.00009 -1.10527 D9 3.11589 0.00020 -0.00008 -0.00006 -0.00013 3.11576 D10 2.26195 0.00213 -0.00000 0.00000 -0.00000 2.26195 D11 0.22263 0.00082 0.00003 0.00000 0.00003 0.22266 D12 -1.94788 0.00081 0.00003 -0.00004 -0.00001 -1.94789 D13 -1.83499 0.00122 -0.00000 -0.00005 -0.00006 -1.83505 D14 2.40887 -0.00010 0.00002 -0.00005 -0.00002 2.40885 D15 0.23836 -0.00011 0.00003 -0.00009 -0.00006 0.23830 D16 0.22487 0.00122 0.00002 0.00002 0.00003 0.22490 D17 -1.81445 -0.00010 0.00004 0.00002 0.00007 -1.81439 D18 2.29822 -0.00011 0.00005 -0.00002 0.00003 2.29825 D19 -1.03046 -0.00020 -0.00003 -0.00018 -0.00021 -1.03066 D20 1.05988 -0.00020 -0.00003 -0.00008 -0.00011 1.05977 D21 -3.12414 -0.00020 -0.00002 -0.00012 -0.00014 -3.12428 D22 3.08396 0.00010 -0.00004 -0.00009 -0.00012 3.08384 D23 -1.10888 0.00011 -0.00004 0.00001 -0.00003 -1.10892 D24 0.99027 0.00010 -0.00003 -0.00003 -0.00005 0.99022 D25 1.02444 0.00009 -0.00006 -0.00012 -0.00019 1.02426 D26 3.11479 0.00010 -0.00006 -0.00003 -0.00009 3.11469 D27 -1.06924 0.00009 -0.00005 -0.00006 -0.00011 -1.06936 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000279 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-1.287860D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5346 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0925 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0924 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5381 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5318 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0923 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9917 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0862 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0867 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0923 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0944 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0926 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.651 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.1254 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.4168 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.9358 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.5671 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9914 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.4177 -DE/DX = 0.0002 ! ! A8 A(1,2,5) 112.1991 -DE/DX = -0.0009 ! ! A9 A(1,2,12) 107.131 -DE/DX = 0.0007 ! ! A10 A(3,2,5) 111.2499 -DE/DX = 0.0 ! ! A11 A(3,2,12) 107.7946 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.8271 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.3023 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.5064 -DE/DX = 0.0005 ! ! A15 A(2,3,14) 113.0248 -DE/DX = -0.0004 ! ! A16 A(4,3,13) 103.3985 -DE/DX = 0.0008 ! ! A17 A(4,3,14) 104.6204 -DE/DX = -0.0008 ! ! A18 A(13,3,14) 109.2787 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.9346 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.0757 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.1075 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.7104 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.8458 -DE/DX = 0.0 ! ! A24 A(10,5,11) 108.0193 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -178.9762 -DE/DX = -0.0003 ! ! D2 D(6,1,2,5) 56.3016 -DE/DX = 0.0001 ! ! D3 D(6,1,2,12) -61.8488 -DE/DX = 0.0002 ! ! D4 D(7,1,2,3) -59.0799 -DE/DX = -0.0003 ! ! D5 D(7,1,2,5) 176.1978 -DE/DX = 0.0001 ! ! D6 D(7,1,2,12) 58.0474 -DE/DX = 0.0002 ! ! D7 D(8,1,2,3) 61.4001 -DE/DX = -0.0003 ! ! D8 D(8,1,2,5) -63.3221 -DE/DX = 0.0001 ! ! D9 D(8,1,2,12) 178.5275 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 129.6001 -DE/DX = 0.0021 ! ! D11 D(1,2,3,13) 12.7558 -DE/DX = 0.0008 ! ! D12 D(1,2,3,14) -111.6054 -DE/DX = 0.0008 ! ! D13 D(5,2,3,4) -105.1373 -DE/DX = 0.0012 ! ! D14 D(5,2,3,13) 138.0184 -DE/DX = -0.0001 ! ! D15 D(5,2,3,14) 13.6572 -DE/DX = -0.0001 ! ! D16 D(12,2,3,4) 12.8838 -DE/DX = 0.0012 ! ! D17 D(12,2,3,13) -103.9605 -DE/DX = -0.0001 ! ! D18 D(12,2,3,14) 131.6783 -DE/DX = -0.0001 ! ! D19 D(1,2,5,9) -59.0408 -DE/DX = -0.0002 ! ! D20 D(1,2,5,10) 60.7269 -DE/DX = -0.0002 ! ! D21 D(1,2,5,11) -179.0002 -DE/DX = -0.0002 ! ! D22 D(3,2,5,9) 176.6979 -DE/DX = 0.0001 ! ! D23 D(3,2,5,10) -63.5344 -DE/DX = 0.0001 ! ! D24 D(3,2,5,11) 56.7385 -DE/DX = 0.0001 ! ! D25 D(12,2,5,9) 58.6963 -DE/DX = 0.0001 ! ! D26 D(12,2,5,10) 178.4641 -DE/DX = 0.0001 ! ! D27 D(12,2,5,11) -61.263 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00839878 RMS(Int)= 0.00623647 Iteration 2 RMS(Cart)= 0.00006817 RMS(Int)= 0.00623624 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00623624 Iteration 1 RMS(Cart)= 0.00528764 RMS(Int)= 0.00393187 Iteration 2 RMS(Cart)= 0.00333081 RMS(Int)= 0.00436584 Iteration 3 RMS(Cart)= 0.00209868 RMS(Int)= 0.00500334 Iteration 4 RMS(Cart)= 0.00132256 RMS(Int)= 0.00550186 Iteration 5 RMS(Cart)= 0.00083355 RMS(Int)= 0.00584438 Iteration 6 RMS(Cart)= 0.00052538 RMS(Int)= 0.00606952 Iteration 7 RMS(Cart)= 0.00033116 RMS(Int)= 0.00621469 Iteration 8 RMS(Cart)= 0.00020874 RMS(Int)= 0.00630739 Iteration 9 RMS(Cart)= 0.00013158 RMS(Int)= 0.00636628 Iteration 10 RMS(Cart)= 0.00008294 RMS(Int)= 0.00640357 Iteration 11 RMS(Cart)= 0.00005228 RMS(Int)= 0.00642715 Iteration 12 RMS(Cart)= 0.00003296 RMS(Int)= 0.00644204 Iteration 13 RMS(Cart)= 0.00002077 RMS(Int)= 0.00645144 Iteration 14 RMS(Cart)= 0.00001310 RMS(Int)= 0.00645736 Iteration 15 RMS(Cart)= 0.00000826 RMS(Int)= 0.00646110 Iteration 16 RMS(Cart)= 0.00000520 RMS(Int)= 0.00646346 Iteration 17 RMS(Cart)= 0.00000328 RMS(Int)= 0.00646494 Iteration 18 RMS(Cart)= 0.00000207 RMS(Int)= 0.00646588 Iteration 19 RMS(Cart)= 0.00000130 RMS(Int)= 0.00646647 Iteration 20 RMS(Cart)= 0.00000082 RMS(Int)= 0.00646684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081315 -0.444374 -0.115800 2 6 0 0.109175 0.036631 1.329005 3 6 0 1.555299 -0.198260 1.797375 4 35 0 2.355788 1.383132 2.706141 5 6 0 -0.896160 -0.642929 2.263800 6 1 0 -1.106855 -0.268132 -0.448551 7 1 0 0.589209 0.083176 -0.798102 8 1 0 0.116659 -1.516796 -0.209370 9 1 0 -1.922038 -0.426344 1.957508 10 1 0 -0.768671 -1.729781 2.255685 11 1 0 -0.773626 -0.295967 3.292572 12 1 0 -0.080821 1.111875 1.359077 13 1 0 2.238205 -0.423598 0.983350 14 1 0 1.623259 -0.979726 2.549427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534638 0.000000 3 C 2.529687 1.538122 0.000000 4 Br 4.152421 2.959196 1.991843 0.000000 5 C 2.523072 1.531777 2.534745 3.856910 0.000000 6 H 1.092482 2.175159 3.483695 4.966755 2.746218 7 H 1.092450 2.181097 2.783709 4.134054 3.479769 8 H 1.094550 2.186273 2.799151 4.682252 2.811764 9 H 2.772579 2.176049 3.488487 4.704727 1.092315 10 H 2.783643 2.179348 2.820716 4.433439 1.094333 11 H 3.481137 2.178429 2.769306 3.599515 1.092597 12 H 2.144101 1.092315 2.141366 2.797361 2.136033 13 H 2.566853 2.205460 1.086173 2.499221 3.392919 14 H 3.208677 2.194279 1.086688 2.478761 2.557828 6 7 8 9 10 6 H 0.000000 7 H 1.766985 0.000000 8 H 1.764471 1.769129 0.000000 9 H 2.545324 3.762892 3.168712 0.000000 10 H 3.092520 3.802139 2.627864 1.765818 0.000000 11 H 3.756038 4.328357 3.814005 1.765855 1.769458 12 H 2.494932 2.482052 3.067399 2.472715 3.058112 13 H 3.641969 2.479834 2.668074 4.272776 3.516568 14 H 4.116766 3.661280 3.188926 3.636720 2.523924 11 12 13 14 11 H 0.000000 12 H 2.490060 0.000000 13 H 3.797356 2.806550 0.000000 14 H 2.600932 2.948833 1.772014 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9648516 1.3087246 1.1875008 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 322.1631134300 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.94D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.024393 0.031157 0.019045 Rot= 0.999973 -0.005749 0.004526 0.000045 Ang= -0.84 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) = -2732.04568058 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001480369 0.000433968 -0.000356030 2 6 -0.001077473 -0.000147855 -0.000396619 3 6 -0.001016092 -0.001439865 0.001451641 4 35 -0.000238900 -0.000085507 -0.000115695 5 6 0.000383491 0.000861223 0.002275420 6 1 0.000117815 0.000050729 0.000123411 7 1 -0.000013672 -0.000159603 -0.000472624 8 1 0.000068359 0.000147686 0.000294282 9 1 0.000108094 0.000103643 -0.000013634 10 1 0.000110006 0.000094984 -0.000081182 11 1 -0.000251581 -0.000154739 0.000259473 12 1 -0.000118693 -0.000111403 -0.001584527 13 1 0.000123992 0.001612370 -0.000279786 14 1 0.000324283 -0.001205632 -0.001104129 ------------------------------------------------------------------- Cartesian Forces: Max 0.002275420 RMS 0.000752943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002386366 RMS 0.000613791 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 38 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00274 0.00328 0.01388 0.03873 0.04122 Eigenvalues --- 0.04587 0.04692 0.04914 0.05139 0.05378 Eigenvalues --- 0.05539 0.11378 0.12098 0.12709 0.13025 Eigenvalues --- 0.13337 0.14649 0.14983 0.15622 0.17292 Eigenvalues --- 0.17620 0.18418 0.19961 0.26971 0.28077 Eigenvalues --- 0.30705 0.33766 0.33950 0.34015 0.34250 Eigenvalues --- 0.34512 0.34591 0.34886 0.35105 0.35458 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.34348051D-04 EMin= 2.73904700D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02513558 RMS(Int)= 0.00051321 Iteration 2 RMS(Cart)= 0.00049965 RMS(Int)= 0.00008460 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00008460 Iteration 1 RMS(Cart)= 0.00000451 RMS(Int)= 0.00000336 Iteration 2 RMS(Cart)= 0.00000285 RMS(Int)= 0.00000373 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000427 Iteration 4 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000470 Iteration 5 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90004 0.00003 0.00000 0.00043 0.00043 2.90047 R2 2.06449 -0.00014 0.00000 -0.00014 -0.00014 2.06435 R3 2.06443 0.00021 0.00000 -0.00009 -0.00009 2.06434 R4 2.06840 -0.00016 0.00000 0.00029 0.00029 2.06869 R5 2.90663 -0.00060 0.00000 -0.00232 -0.00232 2.90431 R6 2.89464 0.00086 0.00000 -0.00101 -0.00101 2.89363 R7 2.06418 -0.00013 0.00000 0.00035 0.00035 2.06453 R8 3.76404 -0.00022 0.00000 -0.00058 -0.00058 3.76346 R9 2.05257 -0.00005 0.00000 0.00021 0.00021 2.05278 R10 2.05354 0.00012 0.00000 0.00019 0.00019 2.05374 R11 2.06418 -0.00008 0.00000 -0.00001 -0.00001 2.06417 R12 2.06799 -0.00008 0.00000 -0.00016 -0.00016 2.06783 R13 2.06471 0.00017 0.00000 0.00010 0.00010 2.06481 A1 1.93126 -0.00019 0.00000 -0.00056 -0.00056 1.93070 A2 1.93955 0.00077 0.00000 0.00006 0.00006 1.93961 A3 1.94457 -0.00054 0.00000 0.00070 0.00070 1.94526 A4 1.88392 -0.00019 0.00000 0.00074 0.00074 1.88467 A5 1.87739 0.00025 0.00000 -0.00022 -0.00022 1.87717 A6 1.88466 -0.00011 0.00000 -0.00072 -0.00072 1.88394 A7 1.93427 -0.00139 0.00000 -0.00959 -0.00981 1.92445 A8 1.93267 0.00239 0.00000 0.02756 0.02763 1.96030 A9 1.88900 -0.00060 0.00000 -0.02058 -0.02068 1.86832 A10 1.94280 -0.00100 0.00000 0.00159 0.00159 1.94439 A11 1.88124 0.00104 0.00000 -0.00139 -0.00157 1.87966 A12 1.88152 -0.00044 0.00000 0.00113 0.00128 1.88280 A13 1.97744 -0.00044 0.00000 -0.00185 -0.00209 1.97535 A14 1.97642 -0.00048 0.00000 -0.01268 -0.01279 1.96363 A15 1.95990 0.00053 0.00000 0.01253 0.01247 1.97236 A16 1.82757 -0.00011 0.00000 -0.02410 -0.02437 1.80320 A17 1.80293 0.00053 0.00000 0.02651 0.02633 1.82927 A18 1.90726 0.00002 0.00000 0.00068 0.00074 1.90800 A19 1.93618 -0.00021 0.00000 0.00049 0.00049 1.93668 A20 1.93866 -0.00027 0.00000 -0.00039 -0.00039 1.93827 A21 1.93920 0.00059 0.00000 -0.00017 -0.00017 1.93903 A22 1.87996 0.00017 0.00000 0.00055 0.00055 1.88051 A23 1.88219 -0.00016 0.00000 -0.00042 -0.00042 1.88177 A24 1.88526 -0.00012 0.00000 -0.00005 -0.00005 1.88521 D1 -3.13282 -0.00032 0.00000 0.00623 0.00615 -3.12667 D2 0.98541 0.00025 0.00000 -0.00867 -0.00873 0.97668 D3 -1.07342 -0.00022 0.00000 -0.01344 -0.01331 -1.08673 D4 -1.04007 -0.00018 0.00000 0.00683 0.00675 -1.03332 D5 3.07817 0.00039 0.00000 -0.00808 -0.00813 3.07004 D6 1.01934 -0.00008 0.00000 -0.01285 -0.01272 1.00662 D7 1.06254 -0.00016 0.00000 0.00643 0.00635 1.06889 D8 -1.10241 0.00042 0.00000 -0.00848 -0.00853 -1.11094 D9 3.12194 -0.00005 0.00000 -0.01325 -0.01312 3.10883 D10 2.32477 -0.00058 0.00000 0.00000 0.00001 2.32478 D11 0.24662 0.00024 0.00000 0.04222 0.04214 0.28877 D12 -1.92388 0.00017 0.00000 0.04130 0.04138 -1.88251 D13 -1.79926 0.00079 0.00000 0.02980 0.02976 -1.76951 D14 2.40577 0.00160 0.00000 0.07202 0.07189 2.47766 D15 0.23527 0.00153 0.00000 0.07110 0.07112 0.30639 D16 0.26065 0.00031 0.00000 0.03123 0.03126 0.29191 D17 -1.81750 0.00113 0.00000 0.07346 0.07340 -1.74411 D18 2.29518 0.00106 0.00000 0.07254 0.07263 2.36780 D19 -1.03636 -0.00034 0.00000 0.00017 0.00019 -1.03617 D20 1.05407 -0.00045 0.00000 0.00093 0.00095 1.05502 D21 -3.12997 -0.00039 0.00000 0.00049 0.00051 -3.12947 D22 3.08677 0.00044 0.00000 -0.00850 -0.00858 3.07819 D23 -1.10598 0.00034 0.00000 -0.00775 -0.00782 -1.11380 D24 0.99316 0.00039 0.00000 -0.00819 -0.00826 0.98489 D25 1.02703 0.00002 0.00000 -0.00842 -0.00836 1.01867 D26 3.11746 -0.00009 0.00000 -0.00766 -0.00761 3.10986 D27 -1.06658 -0.00003 0.00000 -0.00810 -0.00805 -1.07463 Item Value Threshold Converged? Maximum Force 0.002153 0.000450 NO RMS Force 0.000607 0.000300 NO Maximum Displacement 0.088614 0.001800 NO RMS Displacement 0.025130 0.001200 NO Predicted change in Energy=-2.750623D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070705 -0.448565 -0.119749 2 6 0 0.101775 0.023612 1.330459 3 6 0 1.548084 -0.206357 1.796664 4 35 0 2.334372 1.372995 2.720580 5 6 0 -0.902857 -0.635218 2.279858 6 1 0 -1.093225 -0.273848 -0.462209 7 1 0 0.605685 0.085620 -0.790934 8 1 0 0.132211 -1.519718 -0.218912 9 1 0 -1.929004 -0.413749 1.978004 10 1 0 -0.784056 -1.722987 2.284757 11 1 0 -0.770554 -0.276237 3.303340 12 1 0 -0.083289 1.100274 1.340878 13 1 0 2.229883 -0.376706 0.968329 14 1 0 1.639788 -1.020210 2.511050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534863 0.000000 3 C 2.520273 1.536894 0.000000 4 Br 4.143662 2.955970 1.991537 0.000000 5 C 2.546651 1.531242 2.534661 3.834945 0.000000 6 H 1.092407 2.174894 3.476143 4.958896 2.772320 7 H 1.092404 2.181302 2.769301 4.120245 3.496437 8 H 1.094704 2.187086 2.791444 4.675244 2.845621 9 H 2.802687 2.175928 3.487985 4.681906 1.092311 10 H 2.813302 2.178529 2.824407 4.415839 1.094248 11 H 3.498145 2.177872 2.766051 3.563725 1.092651 12 H 2.128965 1.092500 2.139253 2.796969 2.136658 13 H 2.545934 2.195504 1.086282 2.478458 3.406024 14 H 3.189618 2.202010 1.086790 2.500756 2.581998 6 7 8 9 10 6 H 0.000000 7 H 1.767363 0.000000 8 H 1.764391 1.768756 0.000000 9 H 2.583164 3.786956 3.209084 0.000000 10 H 3.121123 3.829140 2.673803 1.766100 0.000000 11 H 3.779349 4.334519 3.842849 1.765625 1.769401 12 H 2.481795 2.459437 3.056753 2.470802 3.058232 13 H 3.619401 2.438600 2.667629 4.279855 3.553770 14 H 4.106907 3.632537 3.158321 3.658991 2.533796 11 12 13 14 11 H 0.000000 12 H 2.493666 0.000000 13 H 3.803287 2.769662 0.000000 14 H 2.644044 2.972330 1.772653 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8733004 1.3196732 1.1935752 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 322.4747240444 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.14D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.004090 -0.007808 0.003265 Rot= 0.999997 -0.000764 0.002217 -0.000340 Ang= -0.27 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04595230 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000564972 -0.002432218 0.000816980 2 6 0.000635295 0.002708418 -0.000378602 3 6 0.000674749 0.000275466 -0.002265885 4 35 -0.000607214 -0.000665046 0.001818170 5 6 0.000025415 0.000091383 0.000131752 6 1 -0.000027783 0.000009332 -0.000028029 7 1 -0.000054709 0.000044632 0.000008828 8 1 -0.000046814 0.000050676 0.000016939 9 1 0.000024943 -0.000020618 -0.000025874 10 1 -0.000012657 -0.000056346 -0.000016429 11 1 0.000011099 -0.000008841 -0.000050758 12 1 0.000001876 0.000024903 -0.000042294 13 1 -0.000123429 0.000022294 0.000002347 14 1 0.000064203 -0.000044036 0.000012856 ------------------------------------------------------------------- Cartesian Forces: Max 0.002708418 RMS 0.000765903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002559558 RMS 0.000528730 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 38 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.72D-04 DEPred=-2.75D-04 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 1.0163D+00 5.2309D-01 Trust test= 9.88D-01 RLast= 1.74D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00274 0.00328 0.01414 0.03871 0.04122 Eigenvalues --- 0.04586 0.04692 0.04912 0.05136 0.05373 Eigenvalues --- 0.05534 0.11364 0.12098 0.12675 0.13002 Eigenvalues --- 0.13334 0.14595 0.14989 0.15623 0.17243 Eigenvalues --- 0.17634 0.18514 0.19993 0.26964 0.28099 Eigenvalues --- 0.30710 0.33765 0.33949 0.34016 0.34251 Eigenvalues --- 0.34511 0.34598 0.34889 0.35101 0.35461 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.71790392D-07 EMin= 2.74147333D-03 Quartic linear search produced a step of 0.01528. Iteration 1 RMS(Cart)= 0.00086095 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000134 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90047 0.00002 0.00001 0.00000 0.00001 2.90048 R2 2.06435 0.00004 -0.00000 0.00009 0.00009 2.06444 R3 2.06434 -0.00002 -0.00000 -0.00002 -0.00002 2.06432 R4 2.06869 -0.00006 0.00000 -0.00021 -0.00020 2.06849 R5 2.90431 -0.00006 -0.00004 -0.00034 -0.00037 2.90394 R6 2.89363 -0.00001 -0.00002 -0.00002 -0.00003 2.89359 R7 2.06453 0.00002 0.00001 0.00011 0.00012 2.06465 R8 3.76346 0.00008 -0.00001 0.00030 0.00029 3.76375 R9 2.05278 -0.00008 0.00000 -0.00018 -0.00017 2.05260 R10 2.05374 0.00005 0.00000 0.00012 0.00012 2.05386 R11 2.06417 -0.00002 -0.00000 -0.00006 -0.00006 2.06411 R12 2.06783 0.00006 -0.00000 0.00019 0.00019 2.06802 R13 2.06481 -0.00005 0.00000 -0.00017 -0.00017 2.06464 A1 1.93070 0.00001 -0.00001 -0.00019 -0.00019 1.93050 A2 1.93961 -0.00001 0.00000 -0.00020 -0.00019 1.93942 A3 1.94526 0.00000 0.00001 0.00032 0.00033 1.94559 A4 1.88467 -0.00002 0.00001 -0.00043 -0.00042 1.88424 A5 1.87717 -0.00001 -0.00000 -0.00007 -0.00007 1.87710 A6 1.88394 0.00004 -0.00001 0.00056 0.00055 1.88449 A7 1.92445 0.00040 -0.00015 0.00066 0.00051 1.92496 A8 1.96030 -0.00104 0.00042 -0.00003 0.00039 1.96069 A9 1.86832 0.00075 -0.00032 -0.00031 -0.00062 1.86769 A10 1.94439 -0.00005 0.00002 -0.00045 -0.00042 1.94396 A11 1.87966 0.00001 -0.00002 0.00004 0.00001 1.87967 A12 1.88280 0.00001 0.00002 0.00008 0.00010 1.88291 A13 1.97535 0.00015 -0.00003 0.00093 0.00089 1.97624 A14 1.96363 0.00034 -0.00020 -0.00115 -0.00135 1.96228 A15 1.97236 -0.00043 0.00019 0.00058 0.00077 1.97313 A16 1.80320 0.00097 -0.00037 0.00015 -0.00023 1.80297 A17 1.82927 -0.00102 0.00040 -0.00036 0.00004 1.82931 A18 1.90800 0.00003 0.00001 -0.00014 -0.00013 1.90787 A19 1.93668 -0.00002 0.00001 -0.00016 -0.00015 1.93653 A20 1.93827 0.00001 -0.00001 0.00000 -0.00000 1.93826 A21 1.93903 -0.00001 -0.00000 -0.00003 -0.00003 1.93900 A22 1.88051 -0.00001 0.00001 -0.00021 -0.00021 1.88030 A23 1.88177 0.00003 -0.00001 0.00028 0.00028 1.88205 A24 1.88521 0.00001 -0.00000 0.00012 0.00012 1.88533 D1 -3.12667 -0.00039 0.00009 -0.00126 -0.00117 -3.12784 D2 0.97668 0.00014 -0.00013 -0.00115 -0.00129 0.97540 D3 -1.08673 0.00025 -0.00020 -0.00104 -0.00124 -1.08797 D4 -1.03332 -0.00042 0.00010 -0.00206 -0.00196 -1.03528 D5 3.07004 0.00011 -0.00012 -0.00195 -0.00208 3.06796 D6 1.00662 0.00022 -0.00019 -0.00184 -0.00203 1.00459 D7 1.06889 -0.00038 0.00010 -0.00126 -0.00116 1.06772 D8 -1.11094 0.00015 -0.00013 -0.00115 -0.00128 -1.11223 D9 3.10883 0.00026 -0.00020 -0.00104 -0.00124 3.10759 D10 2.32478 0.00256 0.00000 0.00000 -0.00000 2.32478 D11 0.28877 0.00098 0.00064 -0.00003 0.00061 0.28938 D12 -1.88251 0.00102 0.00063 0.00062 0.00125 -1.88126 D13 -1.76951 0.00147 0.00045 0.00012 0.00057 -1.76893 D14 2.47766 -0.00011 0.00110 0.00009 0.00119 2.47885 D15 0.30639 -0.00007 0.00109 0.00074 0.00183 0.30822 D16 0.29191 0.00145 0.00048 -0.00001 0.00046 0.29237 D17 -1.74411 -0.00013 0.00112 -0.00004 0.00108 -1.74303 D18 2.36780 -0.00009 0.00111 0.00061 0.00172 2.36952 D19 -1.03617 -0.00020 0.00000 0.00087 0.00088 -1.03529 D20 1.05502 -0.00022 0.00001 0.00050 0.00052 1.05554 D21 -3.12947 -0.00021 0.00001 0.00064 0.00065 -3.12882 D22 3.07819 0.00011 -0.00013 0.00037 0.00023 3.07842 D23 -1.11380 0.00008 -0.00012 -0.00000 -0.00013 -1.11393 D24 0.98489 0.00010 -0.00013 0.00013 0.00000 0.98490 D25 1.01867 0.00012 -0.00013 0.00053 0.00040 1.01907 D26 3.10986 0.00010 -0.00012 0.00016 0.00004 3.10990 D27 -1.07463 0.00011 -0.00012 0.00030 0.00017 -1.07446 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.002193 0.001800 NO RMS Displacement 0.000861 0.001200 YES Predicted change in Energy=-5.367954D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070587 -0.448815 -0.119949 2 6 0 0.101850 0.023360 1.330269 3 6 0 1.547736 -0.206450 1.797217 4 35 0 2.335040 1.372297 2.721637 5 6 0 -0.902790 -0.634901 2.280025 6 1 0 -1.093472 -0.274971 -0.461917 7 1 0 0.604590 0.086781 -0.791210 8 1 0 0.133258 -1.519633 -0.219643 9 1 0 -1.928847 -0.413860 1.977670 10 1 0 -0.783951 -1.722763 2.285595 11 1 0 -0.770607 -0.275200 3.303175 12 1 0 -0.083134 1.100106 1.339978 13 1 0 2.228925 -0.376121 0.968361 14 1 0 1.640100 -1.020923 2.510907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534866 0.000000 3 C 2.520562 1.536698 0.000000 4 Br 4.144647 2.956802 1.991693 0.000000 5 C 2.546972 1.531224 2.534117 3.835024 0.000000 6 H 1.092456 2.174793 3.476257 4.960162 2.772031 7 H 1.092391 2.181156 2.770463 4.121542 3.496499 8 H 1.094597 2.187245 2.791581 4.675707 2.846839 9 H 2.802563 2.175780 3.487436 4.682369 1.092278 10 H 2.813979 2.178586 2.823913 4.415613 1.094348 11 H 3.498277 2.177769 2.765384 3.563352 1.092562 12 H 2.128544 1.092564 2.139133 2.798327 2.136767 13 H 2.545084 2.194313 1.086190 2.478347 3.405153 14 H 3.189853 2.202418 1.086854 2.500970 2.582365 6 7 8 9 10 6 H 0.000000 7 H 1.767121 0.000000 8 H 1.764298 1.769014 0.000000 9 H 2.582388 3.786244 3.209860 0.000000 10 H 3.121014 3.830043 2.675585 1.766021 0.000000 11 H 3.778909 4.334303 3.843935 1.765703 1.769487 12 H 2.481621 2.457998 3.056514 2.470911 3.058419 13 H 3.618597 2.439023 2.666607 4.278691 3.553304 14 H 4.106890 3.633630 3.158352 3.659269 2.533647 11 12 13 14 11 H 0.000000 12 H 2.493637 0.000000 13 H 3.802464 2.768205 0.000000 14 H 2.644863 2.973108 1.772550 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8742110 1.3192746 1.1932013 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 322.4495408520 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.14D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000888 0.000455 0.000576 Rot= 1.000000 -0.000074 0.000067 0.000123 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04595284 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000623059 -0.002369878 0.000834660 2 6 0.000545113 0.002815253 -0.000226757 3 6 0.000819696 0.000244446 -0.002415979 4 35 -0.000688033 -0.000700032 0.001793498 5 6 -0.000022154 0.000009990 0.000016978 6 1 -0.000012106 0.000000014 -0.000003935 7 1 -0.000011338 -0.000000894 0.000004255 8 1 -0.000010726 0.000000831 0.000004420 9 1 -0.000008282 -0.000009518 -0.000000284 10 1 -0.000004665 0.000003788 -0.000008006 11 1 0.000008383 0.000002307 -0.000006380 12 1 0.000003095 0.000001865 0.000006826 13 1 0.000000597 -0.000000795 0.000003773 14 1 0.000003478 0.000002623 -0.000003069 ------------------------------------------------------------------- Cartesian Forces: Max 0.002815253 RMS 0.000782637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002612917 RMS 0.000537536 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 38 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.39D-07 DEPred=-5.37D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 6.32D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00273 0.00332 0.01371 0.03868 0.04146 Eigenvalues --- 0.04589 0.04687 0.04925 0.05051 0.05363 Eigenvalues --- 0.05528 0.11322 0.12097 0.12740 0.13009 Eigenvalues --- 0.13336 0.14465 0.15136 0.15638 0.17328 Eigenvalues --- 0.17710 0.18720 0.20135 0.26992 0.28147 Eigenvalues --- 0.30704 0.33768 0.33905 0.34018 0.34251 Eigenvalues --- 0.34493 0.34591 0.34852 0.35190 0.35401 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.98463291D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00149 -0.00149 Iteration 1 RMS(Cart)= 0.00013382 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90048 0.00001 0.00000 0.00002 0.00002 2.90050 R2 2.06444 0.00001 0.00000 0.00004 0.00004 2.06448 R3 2.06432 -0.00001 -0.00000 -0.00003 -0.00003 2.06429 R4 2.06849 -0.00000 -0.00000 -0.00001 -0.00001 2.06848 R5 2.90394 0.00001 -0.00000 -0.00001 -0.00001 2.90393 R6 2.89359 0.00002 -0.00000 0.00007 0.00007 2.89366 R7 2.06465 0.00000 0.00000 0.00001 0.00001 2.06466 R8 3.76375 0.00001 0.00000 0.00006 0.00006 3.76381 R9 2.05260 -0.00000 -0.00000 -0.00001 -0.00001 2.05259 R10 2.05386 -0.00000 0.00000 -0.00001 -0.00001 2.05384 R11 2.06411 0.00001 -0.00000 0.00001 0.00001 2.06412 R12 2.06802 -0.00000 0.00000 -0.00000 -0.00000 2.06801 R13 2.06464 -0.00000 -0.00000 -0.00002 -0.00002 2.06463 A1 1.93050 -0.00000 -0.00000 -0.00005 -0.00005 1.93046 A2 1.93942 0.00000 -0.00000 0.00005 0.00005 1.93947 A3 1.94559 -0.00000 0.00000 -0.00002 -0.00002 1.94558 A4 1.88424 -0.00000 -0.00000 -0.00003 -0.00003 1.88421 A5 1.87710 -0.00000 -0.00000 -0.00006 -0.00006 1.87703 A6 1.88449 0.00001 0.00000 0.00011 0.00011 1.88460 A7 1.92496 0.00031 0.00000 0.00008 0.00008 1.92504 A8 1.96069 -0.00107 0.00000 -0.00002 -0.00002 1.96068 A9 1.86769 0.00081 -0.00000 0.00000 0.00000 1.86769 A10 1.94396 0.00006 -0.00000 0.00010 0.00010 1.94406 A11 1.87967 -0.00001 0.00000 -0.00010 -0.00010 1.87957 A12 1.88291 -0.00003 0.00000 -0.00008 -0.00008 1.88283 A13 1.97624 -0.00001 0.00000 -0.00004 -0.00004 1.97620 A14 1.96228 0.00053 -0.00000 0.00003 0.00002 1.96230 A15 1.97313 -0.00052 0.00000 0.00006 0.00006 1.97319 A16 1.80297 0.00098 -0.00000 -0.00003 -0.00004 1.80294 A17 1.82931 -0.00095 0.00000 -0.00001 -0.00000 1.82930 A18 1.90787 -0.00000 -0.00000 -0.00002 -0.00002 1.90786 A19 1.93653 0.00001 -0.00000 0.00008 0.00007 1.93661 A20 1.93826 -0.00001 -0.00000 -0.00005 -0.00005 1.93821 A21 1.93900 -0.00001 -0.00000 -0.00006 -0.00006 1.93894 A22 1.88030 -0.00001 -0.00000 -0.00008 -0.00008 1.88023 A23 1.88205 0.00000 0.00000 0.00008 0.00008 1.88213 A24 1.88533 0.00001 0.00000 0.00004 0.00004 1.88536 D1 -3.12784 -0.00037 -0.00000 0.00010 0.00010 -3.12774 D2 0.97540 0.00011 -0.00000 -0.00008 -0.00008 0.97532 D3 -1.08797 0.00025 -0.00000 0.00003 0.00002 -1.08795 D4 -1.03528 -0.00037 -0.00000 0.00006 0.00006 -1.03521 D5 3.06796 0.00011 -0.00000 -0.00011 -0.00012 3.06784 D6 1.00459 0.00025 -0.00000 -0.00001 -0.00001 1.00458 D7 1.06772 -0.00036 -0.00000 0.00022 0.00022 1.06794 D8 -1.11223 0.00012 -0.00000 0.00004 0.00004 -1.11218 D9 3.10759 0.00025 -0.00000 0.00015 0.00015 3.10773 D10 2.32478 0.00261 -0.00000 0.00000 0.00000 2.32478 D11 0.28938 0.00100 0.00000 0.00005 0.00005 0.28943 D12 -1.88126 0.00099 0.00000 0.00001 0.00001 -1.88124 D13 -1.76893 0.00149 0.00000 0.00011 0.00011 -1.76882 D14 2.47885 -0.00012 0.00000 0.00016 0.00017 2.47902 D15 0.30822 -0.00013 0.00000 0.00012 0.00012 0.30834 D16 0.29237 0.00148 0.00000 0.00001 0.00001 0.29238 D17 -1.74303 -0.00012 0.00000 0.00006 0.00007 -1.74296 D18 2.36952 -0.00014 0.00000 0.00002 0.00002 2.36955 D19 -1.03529 -0.00023 0.00000 -0.00005 -0.00005 -1.03535 D20 1.05554 -0.00024 0.00000 -0.00013 -0.00013 1.05541 D21 -3.12882 -0.00024 0.00000 -0.00016 -0.00016 -3.12898 D22 3.07842 0.00012 0.00000 -0.00022 -0.00022 3.07820 D23 -1.11393 0.00012 -0.00000 -0.00030 -0.00030 -1.11423 D24 0.98490 0.00012 0.00000 -0.00033 -0.00033 0.98456 D25 1.01907 0.00012 0.00000 -0.00011 -0.00011 1.01896 D26 3.10990 0.00011 0.00000 -0.00019 -0.00019 3.10971 D27 -1.07446 0.00011 0.00000 -0.00022 -0.00022 -1.07468 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000438 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-1.062587D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5349 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0925 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0924 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5367 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5312 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0926 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9917 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0862 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0923 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0943 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0926 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.6098 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.1204 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.4743 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.9592 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.5497 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9735 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.2922 -DE/DX = 0.0003 ! ! A8 A(1,2,5) 112.3394 -DE/DX = -0.0011 ! ! A9 A(1,2,12) 107.0109 -DE/DX = 0.0008 ! ! A10 A(3,2,5) 111.3808 -DE/DX = 0.0001 ! ! A11 A(3,2,12) 107.6973 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.8827 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.2303 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.4304 -DE/DX = 0.0005 ! ! A15 A(2,3,14) 113.0519 -DE/DX = -0.0005 ! ! A16 A(4,3,13) 103.3026 -DE/DX = 0.001 ! ! A17 A(4,3,14) 104.8115 -DE/DX = -0.0009 ! ! A18 A(13,3,14) 109.3131 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.955 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.0543 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.0967 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.7333 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.8334 -DE/DX = 0.0 ! ! A24 A(10,5,11) 108.0213 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.2119 -DE/DX = -0.0004 ! ! D2 D(6,1,2,5) 55.8862 -DE/DX = 0.0001 ! ! D3 D(6,1,2,12) -62.3362 -DE/DX = 0.0002 ! ! D4 D(7,1,2,3) -59.3169 -DE/DX = -0.0004 ! ! D5 D(7,1,2,5) 175.7812 -DE/DX = 0.0001 ! ! D6 D(7,1,2,12) 57.5587 -DE/DX = 0.0002 ! ! D7 D(8,1,2,3) 61.1761 -DE/DX = -0.0004 ! ! D8 D(8,1,2,5) -63.7259 -DE/DX = 0.0001 ! ! D9 D(8,1,2,12) 178.0517 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) 133.2001 -DE/DX = 0.0026 ! ! D11 D(1,2,3,13) 16.5803 -DE/DX = 0.001 ! ! D12 D(1,2,3,14) -107.788 -DE/DX = 0.001 ! ! D13 D(5,2,3,4) -101.3523 -DE/DX = 0.0015 ! ! D14 D(5,2,3,13) 142.0279 -DE/DX = -0.0001 ! ! D15 D(5,2,3,14) 17.6596 -DE/DX = -0.0001 ! ! D16 D(12,2,3,4) 16.7517 -DE/DX = 0.0015 ! ! D17 D(12,2,3,13) -99.8681 -DE/DX = -0.0001 ! ! D18 D(12,2,3,14) 135.7636 -DE/DX = -0.0001 ! ! D19 D(1,2,5,9) -59.318 -DE/DX = -0.0002 ! ! D20 D(1,2,5,10) 60.4779 -DE/DX = -0.0002 ! ! D21 D(1,2,5,11) -179.2682 -DE/DX = -0.0002 ! ! D22 D(3,2,5,9) 176.3806 -DE/DX = 0.0001 ! ! D23 D(3,2,5,10) -63.8234 -DE/DX = 0.0001 ! ! D24 D(3,2,5,11) 56.4304 -DE/DX = 0.0001 ! ! D25 D(12,2,5,9) 58.3883 -DE/DX = 0.0001 ! ! D26 D(12,2,5,10) 178.1843 -DE/DX = 0.0001 ! ! D27 D(12,2,5,11) -61.5619 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00838024 RMS(Int)= 0.00623757 Iteration 2 RMS(Cart)= 0.00006827 RMS(Int)= 0.00623733 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00623733 Iteration 1 RMS(Cart)= 0.00527752 RMS(Int)= 0.00393393 Iteration 2 RMS(Cart)= 0.00332551 RMS(Int)= 0.00436803 Iteration 3 RMS(Cart)= 0.00209605 RMS(Int)= 0.00500598 Iteration 4 RMS(Cart)= 0.00132135 RMS(Int)= 0.00550508 Iteration 5 RMS(Cart)= 0.00083308 RMS(Int)= 0.00584813 Iteration 6 RMS(Cart)= 0.00052527 RMS(Int)= 0.00607370 Iteration 7 RMS(Cart)= 0.00033121 RMS(Int)= 0.00621921 Iteration 8 RMS(Cart)= 0.00020885 RMS(Int)= 0.00631216 Iteration 9 RMS(Cart)= 0.00013169 RMS(Int)= 0.00637122 Iteration 10 RMS(Cart)= 0.00008304 RMS(Int)= 0.00640865 Iteration 11 RMS(Cart)= 0.00005237 RMS(Int)= 0.00643231 Iteration 12 RMS(Cart)= 0.00003302 RMS(Int)= 0.00644727 Iteration 13 RMS(Cart)= 0.00002082 RMS(Int)= 0.00645670 Iteration 14 RMS(Cart)= 0.00001313 RMS(Int)= 0.00646266 Iteration 15 RMS(Cart)= 0.00000828 RMS(Int)= 0.00646642 Iteration 16 RMS(Cart)= 0.00000522 RMS(Int)= 0.00646879 Iteration 17 RMS(Cart)= 0.00000329 RMS(Int)= 0.00647028 Iteration 18 RMS(Cart)= 0.00000208 RMS(Int)= 0.00647123 Iteration 19 RMS(Cart)= 0.00000131 RMS(Int)= 0.00647182 Iteration 20 RMS(Cart)= 0.00000083 RMS(Int)= 0.00647220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082535 -0.458742 -0.116495 2 6 0 0.110944 0.036155 1.323502 3 6 0 1.557251 -0.195672 1.788121 4 35 0 2.321832 1.353606 2.779406 5 6 0 -0.894097 -0.628389 2.268507 6 1 0 -1.109909 -0.288638 -0.446774 7 1 0 0.583873 0.064991 -0.805650 8 1 0 0.118220 -1.531376 -0.201940 9 1 0 -1.920083 -0.407746 1.965604 10 1 0 -0.773371 -1.716057 2.268993 11 1 0 -0.764073 -0.273379 3.293562 12 1 0 -0.074629 1.112718 1.340547 13 1 0 2.247965 -0.363651 0.966834 14 1 0 1.636721 -1.014913 2.497899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534910 0.000000 3 C 2.526988 1.536692 0.000000 4 Br 4.177538 2.956917 1.991857 0.000000 5 C 2.525005 1.531260 2.535177 3.812023 0.000000 6 H 1.092482 2.174822 3.480969 4.988191 2.744951 7 H 1.092396 2.181234 2.782635 4.187321 3.480749 8 H 1.094600 2.187277 2.795578 4.697601 2.818382 9 H 2.777467 2.175870 3.488313 4.664598 1.092283 10 H 2.783640 2.178580 2.823935 4.389035 1.094347 11 H 3.482433 2.177751 2.767839 3.526222 1.092555 12 H 2.143017 1.092573 2.138981 2.805595 2.136373 13 H 2.571745 2.203160 1.086192 2.497968 3.411303 14 H 3.178086 2.193616 1.086856 2.481634 2.570420 6 7 8 9 10 6 H 0.000000 7 H 1.767128 0.000000 8 H 1.764268 1.769092 0.000000 9 H 2.547575 3.764721 3.180483 0.000000 10 H 3.086450 3.803639 2.633353 1.765976 0.000000 11 H 3.756321 4.328393 3.818314 1.765753 1.769504 12 H 2.496021 2.477402 3.067196 2.471479 3.058140 13 H 3.644068 2.468732 2.695446 4.286270 3.557118 14 H 4.091767 3.631545 3.140336 3.647307 2.520425 11 12 13 14 11 H 0.000000 12 H 2.492160 0.000000 13 H 3.807122 2.777367 0.000000 14 H 2.635671 2.965636 1.772547 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9896331 1.3134853 1.1900927 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 322.4523191745 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.92D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.023766 0.030695 0.018714 Rot= 0.999973 -0.005784 0.004487 0.000218 Ang= -0.84 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) = -2732.04616464 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001391500 0.000016733 -0.000189037 2 6 -0.000971426 0.000392450 -0.000406497 3 6 -0.000893745 -0.001499241 0.000991521 4 35 -0.000384233 -0.000233581 0.000158565 5 6 0.000413253 0.000873551 0.002275159 6 1 0.000117702 0.000058515 0.000124215 7 1 -0.000012676 -0.000162819 -0.000470738 8 1 0.000066434 0.000150674 0.000301929 9 1 0.000110675 0.000100434 -0.000024168 10 1 0.000105922 0.000090067 -0.000086520 11 1 -0.000253066 -0.000153749 0.000252351 12 1 -0.000132733 -0.000113687 -0.001576901 13 1 0.000092099 0.001618970 -0.000200363 14 1 0.000350293 -0.001138318 -0.001149517 ------------------------------------------------------------------- Cartesian Forces: Max 0.002275159 RMS 0.000725873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002206935 RMS 0.000605034 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 39 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00273 0.00332 0.01368 0.03872 0.04146 Eigenvalues --- 0.04594 0.04684 0.04928 0.05052 0.05365 Eigenvalues --- 0.05531 0.11337 0.12097 0.12747 0.13029 Eigenvalues --- 0.13335 0.14460 0.15138 0.15638 0.17320 Eigenvalues --- 0.17706 0.18704 0.20147 0.27000 0.28128 Eigenvalues --- 0.30700 0.33768 0.33905 0.34016 0.34251 Eigenvalues --- 0.34492 0.34590 0.34853 0.35189 0.35401 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.25095168D-04 EMin= 2.72739032D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02469234 RMS(Int)= 0.00050954 Iteration 2 RMS(Cart)= 0.00049405 RMS(Int)= 0.00008381 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00008381 Iteration 1 RMS(Cart)= 0.00000471 RMS(Int)= 0.00000352 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000390 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000447 Iteration 4 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000492 Iteration 5 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90056 0.00000 0.00000 0.00055 0.00055 2.90111 R2 2.06449 -0.00014 0.00000 0.00026 0.00026 2.06475 R3 2.06433 0.00021 0.00000 -0.00038 -0.00038 2.06395 R4 2.06849 -0.00016 0.00000 -0.00005 -0.00005 2.06845 R5 2.90393 -0.00066 0.00000 -0.00281 -0.00281 2.90112 R6 2.89366 0.00085 0.00000 -0.00031 -0.00031 2.89335 R7 2.06466 -0.00011 0.00000 0.00059 0.00059 2.06525 R8 3.76406 -0.00025 0.00000 0.00014 0.00014 3.76420 R9 2.05261 -0.00004 0.00000 -0.00005 -0.00005 2.05256 R10 2.05386 0.00013 0.00000 0.00026 0.00026 2.05412 R11 2.06412 -0.00008 0.00000 0.00004 0.00004 2.06415 R12 2.06802 -0.00008 0.00000 -0.00001 -0.00001 2.06801 R13 2.06463 0.00016 0.00000 -0.00024 -0.00024 2.06439 A1 1.93046 -0.00019 0.00000 -0.00114 -0.00114 1.92932 A2 1.93947 0.00077 0.00000 0.00050 0.00050 1.93997 A3 1.94558 -0.00055 0.00000 0.00060 0.00060 1.94618 A4 1.88422 -0.00019 0.00000 -0.00000 -0.00000 1.88421 A5 1.87701 0.00026 0.00000 -0.00077 -0.00077 1.87624 A6 1.88461 -0.00010 0.00000 0.00080 0.00080 1.88540 A7 1.93227 -0.00136 0.00000 -0.00856 -0.00878 1.92348 A8 1.93512 0.00221 0.00000 0.02710 0.02717 1.96229 A9 1.88697 -0.00046 0.00000 -0.02032 -0.02041 1.86655 A10 1.94516 -0.00098 0.00000 0.00167 0.00165 1.94680 A11 1.87947 0.00104 0.00000 -0.00195 -0.00212 1.87735 A12 1.88233 -0.00045 0.00000 0.00062 0.00077 1.88310 A13 1.97622 -0.00050 0.00000 -0.00173 -0.00198 1.97423 A14 1.97493 -0.00039 0.00000 -0.01355 -0.01365 1.96127 A15 1.96058 0.00045 0.00000 0.01352 0.01346 1.97403 A16 1.82605 0.00008 0.00000 -0.02367 -0.02395 1.80210 A17 1.80618 0.00038 0.00000 0.02563 0.02544 1.83162 A18 1.90786 0.00003 0.00000 0.00070 0.00077 1.90863 A19 1.93661 -0.00022 0.00000 0.00088 0.00088 1.93748 A20 1.93821 -0.00027 0.00000 -0.00091 -0.00091 1.93730 A21 1.93894 0.00059 0.00000 -0.00061 -0.00061 1.93833 A22 1.88022 0.00017 0.00000 -0.00041 -0.00041 1.87982 A23 1.88213 -0.00016 0.00000 0.00059 0.00059 1.88272 A24 1.88536 -0.00012 0.00000 0.00049 0.00049 1.88585 D1 -3.13672 -0.00039 0.00000 0.00672 0.00665 -3.13007 D2 0.97816 0.00028 0.00000 -0.00871 -0.00877 0.96939 D3 -1.08183 -0.00017 0.00000 -0.01269 -0.01257 -1.09440 D4 -1.04419 -0.00025 0.00000 0.00629 0.00622 -1.03796 D5 3.07069 0.00042 0.00000 -0.00914 -0.00920 3.06150 D6 1.01070 -0.00003 0.00000 -0.01312 -0.01300 0.99771 D7 1.05898 -0.00022 0.00000 0.00805 0.00799 1.06697 D8 -1.10932 0.00044 0.00000 -0.00737 -0.00743 -1.11675 D9 3.11387 -0.00000 0.00000 -0.01135 -0.01123 3.10264 D10 2.38761 -0.00013 0.00000 0.00000 0.00001 2.38761 D11 0.31343 0.00041 0.00000 0.04202 0.04194 0.35537 D12 -1.85725 0.00033 0.00000 0.04098 0.04106 -1.81620 D13 -1.73302 0.00103 0.00000 0.03002 0.02998 -1.70304 D14 2.47599 0.00157 0.00000 0.07204 0.07191 2.54790 D15 0.30531 0.00149 0.00000 0.07100 0.07103 0.37633 D16 0.32814 0.00057 0.00000 0.03053 0.03055 0.35868 D17 -1.74604 0.00111 0.00000 0.07255 0.07249 -1.67356 D18 2.36646 0.00103 0.00000 0.07151 0.07160 2.43806 D19 -1.04107 -0.00039 0.00000 0.00128 0.00130 -1.03977 D20 1.04968 -0.00050 0.00000 0.00075 0.00077 1.05045 D21 -3.13471 -0.00044 0.00000 0.00035 0.00037 -3.13434 D22 3.08117 0.00048 0.00000 -0.00858 -0.00865 3.07251 D23 -1.11127 0.00036 0.00000 -0.00911 -0.00918 -1.12045 D24 0.98753 0.00043 0.00000 -0.00951 -0.00958 0.97794 D25 1.02173 0.00004 0.00000 -0.00754 -0.00749 1.01424 D26 3.11249 -0.00007 0.00000 -0.00807 -0.00802 3.10446 D27 -1.07190 -0.00001 0.00000 -0.00847 -0.00842 -1.08033 Item Value Threshold Converged? Maximum Force 0.002155 0.000450 NO RMS Force 0.000609 0.000300 NO Maximum Displacement 0.088972 0.001800 NO RMS Displacement 0.024688 0.001200 NO Predicted change in Energy=-2.701388D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072038 -0.463328 -0.120690 2 6 0 0.104288 0.022751 1.324813 3 6 0 1.550326 -0.203988 1.787866 4 35 0 2.300798 1.342586 2.794186 5 6 0 -0.900701 -0.620554 2.284194 6 1 0 -1.096735 -0.293769 -0.459899 7 1 0 0.599471 0.066958 -0.799487 8 1 0 0.131638 -1.534956 -0.211385 9 1 0 -1.926870 -0.395190 1.985347 10 1 0 -0.789207 -1.709129 2.296919 11 1 0 -0.760210 -0.253946 3.303633 12 1 0 -0.076152 1.100633 1.322666 13 1 0 2.238314 -0.316569 0.954945 14 1 0 1.655186 -1.052592 2.459005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535201 0.000000 3 C 2.518314 1.535205 0.000000 4 Br 4.169913 2.953926 1.991928 0.000000 5 C 2.548503 1.531096 2.535232 3.789935 0.000000 6 H 1.092620 2.174359 3.473823 4.980960 2.770427 7 H 1.092196 2.181699 2.769826 4.175671 3.497467 8 H 1.094575 2.187945 2.789473 4.692437 2.851275 9 H 2.807212 2.176369 3.488044 4.641903 1.092301 10 H 2.812683 2.177781 2.828073 4.371312 1.094344 11 H 3.499058 2.177073 2.763806 3.489732 1.092426 12 H 2.128208 1.092883 2.136323 2.806030 2.137031 13 H 2.552695 2.192261 1.086168 2.477803 3.422386 14 H 3.159961 2.201826 1.086992 2.503205 2.598032 6 7 8 9 10 6 H 0.000000 7 H 1.767077 0.000000 8 H 1.763861 1.769423 0.000000 9 H 2.584306 3.788308 3.219030 0.000000 10 H 3.114140 3.830228 2.677664 1.765727 0.000000 11 H 3.778757 4.334433 3.846002 1.766047 1.769709 12 H 2.482637 2.455297 3.056603 2.470180 3.058166 13 H 3.622825 2.431241 2.698680 4.291465 3.592493 14 H 4.082754 3.603567 3.112050 3.672554 2.536212 11 12 13 14 11 H 0.000000 12 H 2.495406 0.000000 13 H 3.809384 2.738692 0.000000 14 H 2.680554 2.987503 1.773123 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9015348 1.3240014 1.1957739 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 322.7386779492 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.11D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.002946 -0.007587 0.003245 Rot= 0.999997 -0.000822 0.002295 -0.000213 Ang= -0.28 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04642936 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000923878 -0.002671168 0.001083770 2 6 0.000462794 0.003246456 -0.000286336 3 6 0.000809939 0.000490439 -0.002576074 4 35 -0.000767736 -0.000947362 0.001961528 5 6 0.000185439 -0.000084472 -0.000105267 6 1 0.000074487 0.000000435 0.000025901 7 1 0.000078789 -0.000003500 -0.000031295 8 1 0.000067846 -0.000011917 -0.000036316 9 1 0.000066169 0.000073286 -0.000006967 10 1 0.000019352 -0.000022582 0.000057362 11 1 -0.000051351 -0.000006882 0.000035574 12 1 0.000014126 -0.000022419 -0.000068201 13 1 -0.000005357 0.000001704 -0.000045158 14 1 -0.000030617 -0.000042017 -0.000008522 ------------------------------------------------------------------- Cartesian Forces: Max 0.003246456 RMS 0.000885952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002944795 RMS 0.000607897 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 39 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.65D-04 DEPred=-2.70D-04 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 1.0163D+00 5.1946D-01 Trust test= 9.80D-01 RLast= 1.73D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00273 0.00332 0.01428 0.03838 0.04148 Eigenvalues --- 0.04582 0.04691 0.04928 0.05048 0.05367 Eigenvalues --- 0.05524 0.11310 0.12097 0.12722 0.12988 Eigenvalues --- 0.13335 0.14484 0.15146 0.15642 0.17322 Eigenvalues --- 0.17549 0.18718 0.20159 0.26990 0.28153 Eigenvalues --- 0.30687 0.33763 0.33906 0.34018 0.34252 Eigenvalues --- 0.34493 0.34590 0.34849 0.35180 0.35401 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.16477574D-06 EMin= 2.73351716D-03 Quartic linear search produced a step of 0.00676. Iteration 1 RMS(Cart)= 0.00105352 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000057 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90111 -0.00005 0.00000 -0.00007 -0.00006 2.90104 R2 2.06475 -0.00008 0.00000 -0.00023 -0.00023 2.06452 R3 2.06395 0.00007 -0.00000 0.00021 0.00021 2.06416 R4 2.06845 0.00003 -0.00000 0.00011 0.00011 2.06856 R5 2.90112 -0.00012 -0.00002 -0.00021 -0.00023 2.90088 R6 2.89335 -0.00014 -0.00000 -0.00057 -0.00058 2.89278 R7 2.06525 -0.00002 0.00000 -0.00014 -0.00013 2.06512 R8 3.76420 -0.00003 0.00000 -0.00045 -0.00045 3.76375 R9 2.05256 0.00003 -0.00000 0.00011 0.00011 2.05267 R10 2.05412 0.00002 0.00000 0.00008 0.00008 2.05420 R11 2.06415 -0.00005 0.00000 -0.00008 -0.00008 2.06407 R12 2.06801 0.00003 -0.00000 0.00002 0.00002 2.06803 R13 2.06439 0.00002 -0.00000 0.00009 0.00009 2.06447 A1 1.92932 0.00000 -0.00001 0.00035 0.00035 1.92967 A2 1.93997 -0.00002 0.00000 -0.00034 -0.00034 1.93963 A3 1.94618 0.00003 0.00000 0.00016 0.00016 1.94634 A4 1.88421 0.00002 -0.00000 0.00025 0.00025 1.88446 A5 1.87624 0.00001 -0.00001 0.00038 0.00037 1.87662 A6 1.88540 -0.00004 0.00001 -0.00079 -0.00079 1.88462 A7 1.92348 0.00033 -0.00006 -0.00056 -0.00062 1.92286 A8 1.96229 -0.00114 0.00018 0.00005 0.00023 1.96252 A9 1.86655 0.00088 -0.00014 -0.00011 -0.00024 1.86631 A10 1.94680 -0.00004 0.00001 -0.00071 -0.00070 1.94610 A11 1.87735 0.00005 -0.00001 0.00057 0.00056 1.87790 A12 1.88310 0.00000 0.00001 0.00085 0.00085 1.88395 A13 1.97423 0.00007 -0.00001 0.00060 0.00059 1.97482 A14 1.96127 0.00054 -0.00009 -0.00036 -0.00046 1.96082 A15 1.97403 -0.00064 0.00009 -0.00049 -0.00040 1.97363 A16 1.80210 0.00110 -0.00016 0.00012 -0.00004 1.80206 A17 1.83162 -0.00106 0.00017 0.00027 0.00044 1.83206 A18 1.90863 0.00004 0.00001 -0.00005 -0.00005 1.90859 A19 1.93748 -0.00012 0.00001 -0.00061 -0.00060 1.93688 A20 1.93730 0.00005 -0.00001 0.00042 0.00042 1.93772 A21 1.93833 0.00008 -0.00000 0.00038 0.00038 1.93871 A22 1.87982 0.00005 -0.00000 0.00047 0.00047 1.88029 A23 1.88272 -0.00001 0.00000 -0.00051 -0.00051 1.88222 A24 1.88585 -0.00005 0.00000 -0.00018 -0.00018 1.88567 D1 -3.13007 -0.00045 0.00004 -0.00070 -0.00065 -3.13072 D2 0.96939 0.00019 -0.00006 0.00063 0.00057 0.96996 D3 -1.09440 0.00028 -0.00008 -0.00037 -0.00045 -1.09485 D4 -1.03796 -0.00044 0.00004 -0.00038 -0.00034 -1.03830 D5 3.06150 0.00020 -0.00006 0.00095 0.00089 3.06238 D6 0.99771 0.00029 -0.00009 -0.00005 -0.00014 0.99757 D7 1.06697 -0.00049 0.00005 -0.00151 -0.00146 1.06551 D8 -1.11675 0.00015 -0.00005 -0.00019 -0.00024 -1.11699 D9 3.10264 0.00024 -0.00008 -0.00119 -0.00126 3.10138 D10 2.38761 0.00294 0.00000 0.00000 -0.00000 2.38761 D11 0.35537 0.00112 0.00028 -0.00032 -0.00004 0.35534 D12 -1.81620 0.00114 0.00028 0.00043 0.00071 -1.81549 D13 -1.70304 0.00168 0.00020 -0.00088 -0.00068 -1.70372 D14 2.54790 -0.00015 0.00049 -0.00119 -0.00071 2.54719 D15 0.37633 -0.00013 0.00048 -0.00044 0.00004 0.37637 D16 0.35868 0.00169 0.00021 0.00010 0.00031 0.35899 D17 -1.67356 -0.00013 0.00049 -0.00022 0.00027 -1.67328 D18 2.43806 -0.00011 0.00048 0.00053 0.00102 2.43907 D19 -1.03977 -0.00031 0.00001 0.00052 0.00053 -1.03924 D20 1.05045 -0.00029 0.00001 0.00100 0.00100 1.05145 D21 -3.13434 -0.00027 0.00000 0.00131 0.00131 -3.13302 D22 3.07251 0.00015 -0.00006 0.00177 0.00171 3.07422 D23 -1.12045 0.00018 -0.00006 0.00225 0.00218 -1.11827 D24 0.97794 0.00019 -0.00006 0.00256 0.00249 0.98044 D25 1.01424 0.00011 -0.00005 0.00096 0.00091 1.01515 D26 3.10446 0.00013 -0.00005 0.00143 0.00138 3.10585 D27 -1.08033 0.00015 -0.00006 0.00175 0.00169 -1.07863 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.003174 0.001800 NO RMS Displacement 0.001054 0.001200 YES Predicted change in Energy=-5.863166D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072046 -0.463023 -0.120497 2 6 0 0.103755 0.023290 1.324954 3 6 0 1.549641 -0.204022 1.787791 4 35 0 2.301820 1.341513 2.793958 5 6 0 -0.900334 -0.620587 2.284408 6 1 0 -1.096535 -0.294083 -0.460255 7 1 0 0.599831 0.067472 -0.798946 8 1 0 0.132845 -1.534466 -0.211344 9 1 0 -1.926488 -0.396305 1.984844 10 1 0 -0.787527 -1.709021 2.298411 11 1 0 -0.761211 -0.252874 3.303686 12 1 0 -0.076688 1.101100 1.322292 13 1 0 2.237128 -0.316910 0.954422 14 1 0 1.653919 -1.053176 2.458392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535167 0.000000 3 C 2.517641 1.535082 0.000000 4 Br 4.169609 2.954179 1.991689 0.000000 5 C 2.548422 1.530792 2.534272 3.789890 0.000000 6 H 1.092499 2.174488 3.473338 4.981355 2.770970 7 H 1.092308 2.181513 2.768945 4.174795 3.497284 8 H 1.094633 2.188073 2.788177 4.691220 2.851564 9 H 2.806398 2.175638 3.487016 4.642550 1.092261 10 H 2.813457 2.177820 2.826324 4.369827 1.094354 11 H 3.499163 2.177111 2.764121 3.490566 1.092472 12 H 2.127944 1.092813 2.136581 2.807294 2.137350 13 H 2.551291 2.191874 1.086225 2.477588 3.421220 14 H 3.158782 2.201470 1.087034 2.503381 2.596462 6 7 8 9 10 6 H 0.000000 7 H 1.767227 0.000000 8 H 1.764053 1.769055 0.000000 9 H 2.584141 3.787726 3.218619 0.000000 10 H 3.115730 3.830706 2.678886 1.766007 0.000000 11 H 3.779074 4.334357 3.846720 1.765726 1.769642 12 H 2.482761 2.454734 3.056493 2.470417 3.058575 13 H 3.621484 2.429567 2.696193 4.289962 3.590656 14 H 4.081633 3.602389 3.110112 3.670838 2.533059 11 12 13 14 11 H 0.000000 12 H 2.495544 0.000000 13 H 3.809616 2.738581 0.000000 14 H 2.681018 2.987747 1.773173 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9031462 1.3241217 1.1958450 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 322.7566410405 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.10D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000228 0.000420 0.000167 Rot= 1.000000 -0.000066 -0.000095 0.000172 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) = -2732.04642994 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000762465 -0.002699451 0.001003283 2 6 0.000618022 0.003130289 -0.000322163 3 6 0.000924416 0.000454159 -0.002672745 4 35 -0.000780535 -0.000914860 0.001990142 5 6 -0.000017464 0.000005092 -0.000023721 6 1 0.000011971 0.000002045 0.000003727 7 1 0.000003188 0.000005676 -0.000003761 8 1 0.000005325 0.000004205 0.000000278 9 1 0.000000609 0.000007731 0.000005534 10 1 0.000007599 -0.000001766 0.000010294 11 1 -0.000003737 -0.000007773 0.000008038 12 1 -0.000006622 0.000013674 0.000002535 13 1 0.000005450 -0.000000378 0.000003984 14 1 -0.000005759 0.000001356 -0.000005424 ------------------------------------------------------------------- Cartesian Forces: Max 0.003130289 RMS 0.000883345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002974029 RMS 0.000612000 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 39 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.86D-07 DEPred=-5.86D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 6.06D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00277 0.00328 0.01428 0.03887 0.04142 Eigenvalues --- 0.04512 0.04698 0.04901 0.05048 0.05372 Eigenvalues --- 0.05523 0.11326 0.12082 0.12787 0.13013 Eigenvalues --- 0.13349 0.14300 0.15102 0.15712 0.17324 Eigenvalues --- 0.17490 0.18861 0.20191 0.27006 0.28313 Eigenvalues --- 0.30600 0.33817 0.33921 0.34061 0.34287 Eigenvalues --- 0.34504 0.34593 0.34822 0.34972 0.35406 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.14822794D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98849 0.01151 Iteration 1 RMS(Cart)= 0.00017674 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90104 -0.00001 0.00000 -0.00002 -0.00002 2.90103 R2 2.06452 -0.00001 0.00000 -0.00004 -0.00004 2.06449 R3 2.06416 0.00001 -0.00000 0.00002 0.00002 2.06419 R4 2.06856 -0.00000 -0.00000 -0.00001 -0.00001 2.06855 R5 2.90088 -0.00000 0.00000 -0.00003 -0.00003 2.90085 R6 2.89278 0.00001 0.00001 0.00002 0.00002 2.89280 R7 2.06512 0.00001 0.00000 0.00004 0.00004 2.06516 R8 3.76375 0.00000 0.00001 -0.00000 0.00000 3.76375 R9 2.05267 0.00000 -0.00000 0.00001 0.00000 2.05267 R10 2.05420 -0.00001 -0.00000 -0.00001 -0.00001 2.05418 R11 2.06407 -0.00000 0.00000 -0.00001 -0.00001 2.06407 R12 2.06803 0.00000 -0.00000 0.00001 0.00001 2.06804 R13 2.06447 0.00000 -0.00000 0.00002 0.00002 2.06449 A1 1.92967 -0.00000 -0.00000 0.00001 0.00001 1.92967 A2 1.93963 -0.00000 0.00000 -0.00003 -0.00003 1.93960 A3 1.94634 -0.00000 -0.00000 -0.00000 -0.00000 1.94634 A4 1.88446 -0.00000 -0.00000 -0.00001 -0.00002 1.88444 A5 1.87662 0.00000 -0.00000 0.00007 0.00007 1.87668 A6 1.88462 0.00000 0.00001 -0.00003 -0.00002 1.88459 A7 1.92286 0.00034 0.00001 -0.00002 -0.00001 1.92285 A8 1.96252 -0.00122 -0.00000 -0.00004 -0.00005 1.96248 A9 1.86631 0.00092 0.00000 0.00002 0.00002 1.86633 A10 1.94610 0.00007 0.00001 0.00004 0.00005 1.94615 A11 1.87790 -0.00000 -0.00001 0.00005 0.00005 1.87795 A12 1.88395 -0.00004 -0.00001 -0.00004 -0.00005 1.88390 A13 1.97482 -0.00001 -0.00001 0.00000 -0.00000 1.97482 A14 1.96082 0.00061 0.00001 0.00006 0.00007 1.96088 A15 1.97363 -0.00060 0.00000 -0.00006 -0.00006 1.97358 A16 1.80206 0.00111 0.00000 -0.00003 -0.00003 1.80203 A17 1.83206 -0.00107 -0.00001 0.00005 0.00004 1.83210 A18 1.90859 0.00000 0.00000 -0.00002 -0.00002 1.90857 A19 1.93688 0.00000 0.00001 -0.00000 0.00001 1.93689 A20 1.93772 -0.00000 -0.00000 0.00002 0.00001 1.93774 A21 1.93871 0.00001 -0.00000 0.00005 0.00005 1.93876 A22 1.88029 0.00001 -0.00001 0.00011 0.00010 1.88039 A23 1.88222 -0.00001 0.00001 -0.00005 -0.00005 1.88217 A24 1.88567 -0.00001 0.00000 -0.00013 -0.00013 1.88555 D1 -3.13072 -0.00042 0.00001 -0.00037 -0.00036 -3.13108 D2 0.96996 0.00013 -0.00001 -0.00037 -0.00038 0.96958 D3 -1.09485 0.00028 0.00001 -0.00030 -0.00030 -1.09515 D4 -1.03830 -0.00042 0.00000 -0.00040 -0.00039 -1.03869 D5 3.06238 0.00013 -0.00001 -0.00040 -0.00041 3.06197 D6 0.99757 0.00028 0.00000 -0.00034 -0.00034 0.99723 D7 1.06551 -0.00042 0.00002 -0.00046 -0.00045 1.06507 D8 -1.11699 0.00013 0.00000 -0.00047 -0.00047 -1.11746 D9 3.10138 0.00028 0.00001 -0.00040 -0.00039 3.10099 D10 2.38761 0.00297 0.00000 0.00000 0.00000 2.38761 D11 0.35534 0.00114 0.00000 -0.00000 -0.00000 0.35534 D12 -1.81549 0.00113 -0.00001 0.00002 0.00001 -1.81548 D13 -1.70372 0.00170 0.00001 -0.00004 -0.00003 -1.70375 D14 2.54719 -0.00013 0.00001 -0.00004 -0.00004 2.54716 D15 0.37637 -0.00015 -0.00000 -0.00002 -0.00002 0.37635 D16 0.35899 0.00169 -0.00000 -0.00004 -0.00004 0.35895 D17 -1.67328 -0.00014 -0.00000 -0.00004 -0.00005 -1.67333 D18 2.43907 -0.00016 -0.00001 -0.00002 -0.00003 2.43904 D19 -1.03924 -0.00028 -0.00001 -0.00018 -0.00019 -1.03943 D20 1.05145 -0.00027 -0.00001 -0.00003 -0.00005 1.05141 D21 -3.13302 -0.00028 -0.00002 -0.00015 -0.00016 -3.13319 D22 3.07422 0.00014 -0.00002 -0.00015 -0.00017 3.07405 D23 -1.11827 0.00015 -0.00003 -0.00001 -0.00003 -1.11830 D24 0.98044 0.00014 -0.00003 -0.00012 -0.00015 0.98029 D25 1.01515 0.00013 -0.00001 -0.00021 -0.00022 1.01492 D26 3.10585 0.00013 -0.00002 -0.00006 -0.00008 3.10576 D27 -1.07863 0.00013 -0.00002 -0.00018 -0.00020 -1.07883 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000794 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-1.039759D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5352 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0925 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0923 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5351 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5308 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0928 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9917 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0862 -DE/DX = 0.0 ! ! R10 R(3,14) 1.087 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0923 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0944 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0925 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.5619 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.1327 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.5171 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.9715 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.5222 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9805 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.172 -DE/DX = 0.0003 ! ! A8 A(1,2,5) 112.4442 -DE/DX = -0.0012 ! ! A9 A(1,2,12) 106.9316 -DE/DX = 0.0009 ! ! A10 A(3,2,5) 111.5034 -DE/DX = 0.0001 ! ! A11 A(3,2,12) 107.596 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.9426 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.149 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.3466 -DE/DX = 0.0006 ! ! A15 A(2,3,14) 113.0809 -DE/DX = -0.0006 ! ! A16 A(4,3,13) 103.2503 -DE/DX = 0.0011 ! ! A17 A(4,3,14) 104.9691 -DE/DX = -0.0011 ! ! A18 A(13,3,14) 109.3539 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.9752 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.0233 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.0801 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.7328 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.8431 -DE/DX = 0.0 ! ! A24 A(10,5,11) 108.0412 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.3771 -DE/DX = -0.0004 ! ! D2 D(6,1,2,5) 55.5747 -DE/DX = 0.0001 ! ! D3 D(6,1,2,12) -62.7303 -DE/DX = 0.0003 ! ! D4 D(7,1,2,3) -59.4902 -DE/DX = -0.0004 ! ! D5 D(7,1,2,5) 175.4615 -DE/DX = 0.0001 ! ! D6 D(7,1,2,12) 57.1566 -DE/DX = 0.0003 ! ! D7 D(8,1,2,3) 61.0493 -DE/DX = -0.0004 ! ! D8 D(8,1,2,5) -63.999 -DE/DX = 0.0001 ! ! D9 D(8,1,2,12) 177.696 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) 136.8001 -DE/DX = 0.003 ! ! D11 D(1,2,3,13) 20.3594 -DE/DX = 0.0011 ! ! D12 D(1,2,3,14) -104.0198 -DE/DX = 0.0011 ! ! D13 D(5,2,3,4) -97.6158 -DE/DX = 0.0017 ! ! D14 D(5,2,3,13) 145.9435 -DE/DX = -0.0001 ! ! D15 D(5,2,3,14) 21.5643 -DE/DX = -0.0001 ! ! D16 D(12,2,3,4) 20.5686 -DE/DX = 0.0017 ! ! D17 D(12,2,3,13) -95.8721 -DE/DX = -0.0001 ! ! D18 D(12,2,3,14) 139.7486 -DE/DX = -0.0002 ! ! D19 D(1,2,5,9) -59.5442 -DE/DX = -0.0003 ! ! D20 D(1,2,5,10) 60.2439 -DE/DX = -0.0003 ! ! D21 D(1,2,5,11) -179.509 -DE/DX = -0.0003 ! ! D22 D(3,2,5,9) 176.1399 -DE/DX = 0.0001 ! ! D23 D(3,2,5,10) -64.072 -DE/DX = 0.0001 ! ! D24 D(3,2,5,11) 56.1751 -DE/DX = 0.0001 ! ! D25 D(12,2,5,9) 58.1637 -DE/DX = 0.0001 ! ! D26 D(12,2,5,10) 177.9518 -DE/DX = 0.0001 ! ! D27 D(12,2,5,11) -61.8011 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00836026 RMS(Int)= 0.00623869 Iteration 2 RMS(Cart)= 0.00006842 RMS(Int)= 0.00623845 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00623845 Iteration 1 RMS(Cart)= 0.00526655 RMS(Int)= 0.00393601 Iteration 2 RMS(Cart)= 0.00331969 RMS(Int)= 0.00437024 Iteration 3 RMS(Cart)= 0.00209309 RMS(Int)= 0.00500865 Iteration 4 RMS(Cart)= 0.00131995 RMS(Int)= 0.00550832 Iteration 5 RMS(Cart)= 0.00083249 RMS(Int)= 0.00585191 Iteration 6 RMS(Cart)= 0.00052508 RMS(Int)= 0.00607793 Iteration 7 RMS(Cart)= 0.00033121 RMS(Int)= 0.00622377 Iteration 8 RMS(Cart)= 0.00020892 RMS(Int)= 0.00631697 Iteration 9 RMS(Cart)= 0.00013179 RMS(Int)= 0.00637622 Iteration 10 RMS(Cart)= 0.00008313 RMS(Int)= 0.00641377 Iteration 11 RMS(Cart)= 0.00005244 RMS(Int)= 0.00643753 Iteration 12 RMS(Cart)= 0.00003308 RMS(Int)= 0.00645254 Iteration 13 RMS(Cart)= 0.00002087 RMS(Int)= 0.00646202 Iteration 14 RMS(Cart)= 0.00001316 RMS(Int)= 0.00646801 Iteration 15 RMS(Cart)= 0.00000830 RMS(Int)= 0.00647179 Iteration 16 RMS(Cart)= 0.00000524 RMS(Int)= 0.00647417 Iteration 17 RMS(Cart)= 0.00000330 RMS(Int)= 0.00647567 Iteration 18 RMS(Cart)= 0.00000208 RMS(Int)= 0.00647662 Iteration 19 RMS(Cart)= 0.00000131 RMS(Int)= 0.00647722 Iteration 20 RMS(Cart)= 0.00000083 RMS(Int)= 0.00647760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083767 -0.472813 -0.116740 2 6 0 0.112710 0.036396 1.318148 3 6 0 1.559018 -0.192521 1.778820 4 35 0 2.288236 1.320043 2.850149 5 6 0 -0.891679 -0.614109 2.272827 6 1 0 -1.112768 -0.308262 -0.444773 7 1 0 0.578971 0.046102 -0.812956 8 1 0 0.119010 -1.545776 -0.193290 9 1 0 -1.917785 -0.390576 1.972555 10 1 0 -0.776519 -1.702354 2.282016 11 1 0 -0.755140 -0.250926 3.294089 12 1 0 -0.068760 1.114052 1.322674 13 1 0 2.256159 -0.303951 0.953302 14 1 0 1.650422 -1.046398 2.445292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535188 0.000000 3 C 2.523976 1.535066 0.000000 4 Br 4.200376 2.954266 1.991822 0.000000 5 C 2.526404 1.530806 2.535290 3.766444 0.000000 6 H 1.092486 2.174506 3.477960 5.007466 2.743679 7 H 1.092342 2.181536 2.781139 4.238260 3.481486 8 H 1.094636 2.188093 2.791799 4.709668 2.823336 9 H 2.781284 2.175653 3.487825 4.624608 1.092257 10 H 2.783112 2.177848 2.826223 4.341703 1.094360 11 H 3.483351 2.177168 2.766727 3.453572 1.092484 12 H 2.142493 1.092837 2.136554 2.816210 2.136943 13 H 2.578519 2.200755 1.086233 2.497282 3.427277 14 H 3.146494 2.192591 1.087035 2.484101 2.584356 6 7 8 9 10 6 H 0.000000 7 H 1.767233 0.000000 8 H 1.764075 1.769075 0.000000 9 H 2.549177 3.766106 3.189656 0.000000 10 H 3.080899 3.804380 2.636973 1.766074 0.000000 11 H 3.756365 4.328498 3.821333 1.765701 1.769575 12 H 2.497358 2.474063 3.067260 2.470859 3.058333 13 H 3.647506 2.460724 2.724740 4.297464 3.594183 14 H 4.066023 3.599686 3.091394 3.658645 2.519322 11 12 13 14 11 H 0.000000 12 H 2.494145 0.000000 13 H 3.814449 2.748166 0.000000 14 H 2.672071 2.980503 1.773184 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0229746 1.3188734 1.1930411 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 322.7940981687 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.88D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.022964 0.030193 0.018216 Rot= 0.999973 -0.005808 0.004407 0.000437 Ang= -0.84 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) = -2732.04669995 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001315251 -0.000291758 -0.000052565 2 6 -0.000887677 0.000774247 -0.000423549 3 6 -0.000797987 -0.001508573 0.000666273 4 35 -0.000489299 -0.000381323 0.000328755 5 6 0.000433680 0.000885810 0.002263038 6 1 0.000123602 0.000066979 0.000123748 7 1 -0.000008102 -0.000163183 -0.000471719 8 1 0.000068519 0.000156194 0.000308083 9 1 0.000114822 0.000099801 -0.000032827 10 1 0.000105986 0.000083533 -0.000085214 11 1 -0.000256326 -0.000157450 0.000248939 12 1 -0.000153200 -0.000113949 -0.001566659 13 1 0.000061560 0.001619187 -0.000116530 14 1 0.000369172 -0.001069516 -0.001189772 ------------------------------------------------------------------- Cartesian Forces: Max 0.002263038 RMS 0.000719858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002073790 RMS 0.000607007 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 40 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00277 0.00328 0.01425 0.03891 0.04143 Eigenvalues --- 0.04516 0.04697 0.04901 0.05049 0.05374 Eigenvalues --- 0.05527 0.11344 0.12083 0.12791 0.13035 Eigenvalues --- 0.13351 0.14294 0.15105 0.15713 0.17319 Eigenvalues --- 0.17479 0.18849 0.20191 0.27015 0.28296 Eigenvalues --- 0.30599 0.33817 0.33921 0.34060 0.34287 Eigenvalues --- 0.34503 0.34592 0.34822 0.34972 0.35405 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.07474154D-04 EMin= 2.77097797D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02391474 RMS(Int)= 0.00047080 Iteration 2 RMS(Cart)= 0.00045419 RMS(Int)= 0.00007809 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00007809 Iteration 1 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000311 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000356 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90108 -0.00003 0.00000 0.00029 0.00029 2.90138 R2 2.06450 -0.00014 0.00000 -0.00018 -0.00018 2.06432 R3 2.06423 0.00022 0.00000 -0.00002 -0.00002 2.06420 R4 2.06856 -0.00016 0.00000 -0.00002 -0.00002 2.06855 R5 2.90085 -0.00070 0.00000 -0.00312 -0.00312 2.89773 R6 2.89280 0.00084 0.00000 -0.00058 -0.00058 2.89223 R7 2.06516 -0.00009 0.00000 0.00066 0.00066 2.06583 R8 3.76400 -0.00029 0.00000 -0.00053 -0.00053 3.76347 R9 2.05268 -0.00004 0.00000 0.00007 0.00007 2.05276 R10 2.05420 0.00014 0.00000 0.00029 0.00029 2.05449 R11 2.06407 -0.00008 0.00000 -0.00006 -0.00006 2.06400 R12 2.06804 -0.00007 0.00000 0.00005 0.00005 2.06809 R13 2.06450 0.00015 0.00000 -0.00007 -0.00007 2.06443 A1 1.92968 -0.00019 0.00000 -0.00069 -0.00069 1.92899 A2 1.93960 0.00077 0.00000 0.00022 0.00022 1.93982 A3 1.94634 -0.00056 0.00000 0.00044 0.00044 1.94678 A4 1.88444 -0.00019 0.00000 0.00009 0.00009 1.88453 A5 1.87667 0.00026 0.00000 0.00003 0.00003 1.87669 A6 1.88460 -0.00010 0.00000 -0.00009 -0.00009 1.88451 A7 1.93009 -0.00135 0.00000 -0.00943 -0.00962 1.92047 A8 1.93690 0.00207 0.00000 0.02632 0.02638 1.96328 A9 1.88568 -0.00035 0.00000 -0.01951 -0.01960 1.86607 A10 1.94728 -0.00097 0.00000 0.00095 0.00094 1.94823 A11 1.87786 0.00105 0.00000 -0.00087 -0.00103 1.87683 A12 1.88337 -0.00045 0.00000 0.00116 0.00129 1.88466 A13 1.97480 -0.00052 0.00000 -0.00158 -0.00182 1.97299 A14 1.97351 -0.00032 0.00000 -0.01327 -0.01337 1.96014 A15 1.96098 0.00038 0.00000 0.01243 0.01236 1.97334 A16 1.82524 0.00020 0.00000 -0.02293 -0.02319 1.80204 A17 1.80900 0.00027 0.00000 0.02538 0.02521 1.83420 A18 1.90859 0.00003 0.00000 0.00085 0.00091 1.90950 A19 1.93689 -0.00023 0.00000 0.00022 0.00022 1.93711 A20 1.93774 -0.00027 0.00000 -0.00047 -0.00047 1.93726 A21 1.93876 0.00060 0.00000 0.00017 0.00017 1.93894 A22 1.88039 0.00017 0.00000 0.00053 0.00053 1.88092 A23 1.88217 -0.00015 0.00000 -0.00013 -0.00013 1.88204 A24 1.88555 -0.00012 0.00000 -0.00031 -0.00031 1.88524 D1 -3.14001 -0.00043 0.00000 0.00525 0.00518 -3.13484 D2 0.97242 0.00030 0.00000 -0.00804 -0.00809 0.96433 D3 -1.08907 -0.00013 0.00000 -0.01268 -0.01256 -1.10163 D4 -1.04762 -0.00029 0.00000 0.00505 0.00498 -1.04264 D5 3.06481 0.00043 0.00000 -0.00824 -0.00829 3.05652 D6 1.00332 0.00001 0.00000 -0.01288 -0.01276 0.99057 D7 1.05615 -0.00027 0.00000 0.00539 0.00532 1.06146 D8 -1.11460 0.00046 0.00000 -0.00790 -0.00795 -1.12256 D9 3.10710 0.00003 0.00000 -0.01254 -0.01242 3.09467 D10 2.45044 0.00019 0.00000 0.00000 0.00001 2.45045 D11 0.37937 0.00054 0.00000 0.04059 0.04052 0.41988 D12 -1.79149 0.00045 0.00000 0.04003 0.04010 -1.75140 D13 -1.66795 0.00120 0.00000 0.02785 0.02781 -1.64013 D14 2.54417 0.00154 0.00000 0.06844 0.06832 2.61249 D15 0.37331 0.00145 0.00000 0.06788 0.06790 0.44121 D16 0.39470 0.00075 0.00000 0.02926 0.02929 0.42398 D17 -1.67637 0.00109 0.00000 0.06985 0.06980 -1.60658 D18 2.43595 0.00101 0.00000 0.06929 0.06938 2.50533 D19 -1.04519 -0.00043 0.00000 0.00129 0.00130 -1.04388 D20 1.04565 -0.00054 0.00000 0.00178 0.00180 1.04745 D21 -3.13894 -0.00048 0.00000 0.00120 0.00121 -3.13773 D22 3.07704 0.00050 0.00000 -0.00644 -0.00650 3.07054 D23 -1.11531 0.00039 0.00000 -0.00594 -0.00601 -1.12131 D24 0.98328 0.00045 0.00000 -0.00653 -0.00660 0.97669 D25 1.01770 0.00006 0.00000 -0.00664 -0.00659 1.01111 D26 3.10854 -0.00006 0.00000 -0.00615 -0.00609 3.10244 D27 -1.07606 0.00001 0.00000 -0.00673 -0.00668 -1.08274 Item Value Threshold Converged? Maximum Force 0.002153 0.000450 NO RMS Force 0.000610 0.000300 NO Maximum Displacement 0.084469 0.001800 NO RMS Displacement 0.023905 0.001200 NO Predicted change in Energy=-2.605082D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073564 -0.476963 -0.120480 2 6 0 0.105764 0.024134 1.319666 3 6 0 1.551609 -0.201157 1.778072 4 35 0 2.269363 1.306793 2.863040 5 6 0 -0.897730 -0.606392 2.288100 6 1 0 -1.099733 -0.313965 -0.457706 7 1 0 0.594289 0.048746 -0.806619 8 1 0 0.133886 -1.548664 -0.201912 9 1 0 -1.923900 -0.378939 1.991128 10 1 0 -0.790069 -1.695241 2.310464 11 1 0 -0.752541 -0.231572 3.303911 12 1 0 -0.070958 1.102850 1.305486 13 1 0 2.244465 -0.259252 0.943469 14 1 0 1.667229 -1.081472 2.405497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535342 0.000000 3 C 2.514310 1.533415 0.000000 4 Br 4.191954 2.950996 1.991542 0.000000 5 C 2.548972 1.530500 2.534484 3.744504 0.000000 6 H 1.092389 2.174071 3.470020 5.000501 2.768712 7 H 1.092330 2.181822 2.767587 4.225512 3.497515 8 H 1.094628 2.188535 2.783172 4.701896 2.855218 9 H 2.809313 2.175515 3.486569 4.602757 1.092224 10 H 2.811951 2.177257 2.828283 4.321767 1.094387 11 H 3.499669 2.176994 2.763733 3.419479 1.092448 12 H 2.128190 1.093188 2.134595 2.818629 2.137894 13 H 2.559813 2.189948 1.086272 2.477472 3.435394 14 H 3.126715 2.199902 1.087191 2.505139 2.611226 6 7 8 9 10 6 H 0.000000 7 H 1.767204 0.000000 8 H 1.764009 1.768999 0.000000 9 H 2.584619 3.788347 3.226789 0.000000 10 H 3.109112 3.830684 2.680897 1.766409 0.000000 11 H 3.778504 4.334627 3.848543 1.765560 1.769371 12 H 2.484872 2.452484 3.056916 2.469655 3.058826 13 H 3.626285 2.425026 2.725623 4.299672 3.624795 14 H 4.055006 3.570193 3.060717 3.682589 2.534573 11 12 13 14 11 H 0.000000 12 H 2.497787 0.000000 13 H 3.815036 2.710639 0.000000 14 H 2.717492 3.000431 1.773914 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9404552 1.3296060 1.1989006 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 323.1189807909 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.03D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.003280 -0.007173 0.002603 Rot= 0.999997 -0.000878 0.002061 0.000174 Ang= -0.26 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04695692 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000704664 -0.002822280 0.001066422 2 6 0.000601207 0.003322000 -0.000371236 3 6 0.000894272 0.000709524 -0.002689648 4 35 -0.000800890 -0.001092104 0.002080986 5 6 0.000065990 -0.000018239 0.000084757 6 1 -0.000046389 -0.000009259 -0.000021583 7 1 -0.000011896 -0.000015689 0.000009721 8 1 -0.000022254 -0.000012393 -0.000003095 9 1 0.000005325 -0.000025590 -0.000026400 10 1 -0.000029380 -0.000000771 -0.000030669 11 1 0.000014007 0.000022418 -0.000035655 12 1 0.000045438 -0.000043676 -0.000033731 13 1 -0.000026481 0.000009583 -0.000016766 14 1 0.000015715 -0.000023524 -0.000013104 ------------------------------------------------------------------- Cartesian Forces: Max 0.003322000 RMS 0.000924070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003160527 RMS 0.000650974 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 40 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.57D-04 DEPred=-2.61D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 1.0163D+00 4.9793D-01 Trust test= 9.86D-01 RLast= 1.66D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00278 0.00328 0.01454 0.03877 0.04142 Eigenvalues --- 0.04515 0.04702 0.04901 0.05046 0.05372 Eigenvalues --- 0.05521 0.11326 0.12084 0.12781 0.13000 Eigenvalues --- 0.13345 0.14282 0.15101 0.15714 0.17318 Eigenvalues --- 0.17507 0.18855 0.20211 0.26985 0.28320 Eigenvalues --- 0.30596 0.33816 0.33921 0.34060 0.34288 Eigenvalues --- 0.34503 0.34599 0.34824 0.34974 0.35405 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.68808344D-07 EMin= 2.77658661D-03 Quartic linear search produced a step of 0.01119. Iteration 1 RMS(Cart)= 0.00060930 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000089 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90138 0.00004 0.00000 0.00015 0.00015 2.90153 R2 2.06432 0.00005 -0.00000 0.00016 0.00016 2.06447 R3 2.06420 -0.00002 -0.00000 -0.00008 -0.00008 2.06413 R4 2.06855 0.00001 -0.00000 0.00004 0.00004 2.06858 R5 2.89773 -0.00005 -0.00003 -0.00015 -0.00018 2.89755 R6 2.89223 -0.00003 -0.00001 -0.00014 -0.00015 2.89207 R7 2.06583 -0.00005 0.00001 -0.00014 -0.00013 2.06570 R8 3.76347 0.00002 -0.00001 0.00004 0.00004 3.76351 R9 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05275 R10 2.05449 0.00001 0.00000 0.00004 0.00004 2.05453 R11 2.06400 -0.00000 -0.00000 0.00001 0.00001 2.06401 R12 2.06809 -0.00000 0.00000 -0.00002 -0.00002 2.06808 R13 2.06443 -0.00002 -0.00000 -0.00009 -0.00009 2.06433 A1 1.92899 0.00001 -0.00001 0.00005 0.00004 1.92903 A2 1.93982 0.00001 0.00000 0.00007 0.00007 1.93990 A3 1.94678 0.00000 0.00000 0.00004 0.00005 1.94682 A4 1.88453 -0.00000 0.00000 0.00003 0.00003 1.88457 A5 1.87669 -0.00002 0.00000 -0.00029 -0.00029 1.87641 A6 1.88451 -0.00000 -0.00000 0.00008 0.00008 1.88459 A7 1.92047 0.00038 -0.00011 0.00003 -0.00008 1.92039 A8 1.96328 -0.00128 0.00030 -0.00009 0.00021 1.96349 A9 1.86607 0.00097 -0.00022 -0.00009 -0.00031 1.86577 A10 1.94823 0.00003 0.00001 -0.00010 -0.00009 1.94814 A11 1.87683 -0.00001 -0.00001 -0.00021 -0.00023 1.87660 A12 1.88466 -0.00001 0.00001 0.00046 0.00048 1.88514 A13 1.97299 0.00006 -0.00002 0.00043 0.00040 1.97339 A14 1.96014 0.00058 -0.00015 -0.00037 -0.00052 1.95961 A15 1.97334 -0.00062 0.00014 0.00008 0.00022 1.97356 A16 1.80204 0.00119 -0.00026 0.00002 -0.00024 1.80180 A17 1.83420 -0.00117 0.00028 -0.00003 0.00025 1.83445 A18 1.90950 0.00002 0.00001 -0.00013 -0.00011 1.90939 A19 1.93711 -0.00001 0.00000 -0.00008 -0.00008 1.93703 A20 1.93726 0.00001 -0.00001 -0.00002 -0.00003 1.93723 A21 1.93894 -0.00004 0.00000 -0.00017 -0.00017 1.93877 A22 1.88092 -0.00002 0.00001 -0.00035 -0.00035 1.88058 A23 1.88204 0.00003 -0.00000 0.00022 0.00022 1.88226 A24 1.88524 0.00003 -0.00000 0.00042 0.00041 1.88566 D1 -3.13484 -0.00045 0.00006 0.00087 0.00092 -3.13391 D2 0.96433 0.00016 -0.00009 0.00104 0.00095 0.96528 D3 -1.10163 0.00028 -0.00014 0.00058 0.00044 -1.10119 D4 -1.04264 -0.00045 0.00006 0.00098 0.00104 -1.04161 D5 3.05652 0.00017 -0.00009 0.00115 0.00106 3.05759 D6 0.99057 0.00029 -0.00014 0.00070 0.00055 0.99112 D7 1.06146 -0.00044 0.00006 0.00117 0.00123 1.06269 D8 -1.12256 0.00017 -0.00009 0.00134 0.00125 -1.12131 D9 3.09467 0.00030 -0.00014 0.00088 0.00074 3.09542 D10 2.45045 0.00316 0.00000 0.00000 -0.00000 2.45045 D11 0.41988 0.00121 0.00045 -0.00007 0.00039 0.42027 D12 -1.75140 0.00122 0.00045 0.00033 0.00078 -1.75062 D13 -1.64013 0.00180 0.00031 -0.00016 0.00015 -1.63999 D14 2.61249 -0.00014 0.00076 -0.00023 0.00053 2.61303 D15 0.44121 -0.00014 0.00076 0.00017 0.00093 0.44214 D16 0.42398 0.00181 0.00033 0.00021 0.00053 0.42452 D17 -1.60658 -0.00014 0.00078 0.00014 0.00092 -1.60566 D18 2.50533 -0.00013 0.00078 0.00054 0.00132 2.50664 D19 -1.04388 -0.00028 0.00001 0.00085 0.00086 -1.04302 D20 1.04745 -0.00031 0.00002 0.00033 0.00035 1.04780 D21 -3.13773 -0.00029 0.00001 0.00073 0.00075 -3.13699 D22 3.07054 0.00016 -0.00007 0.00095 0.00088 3.07141 D23 -1.12131 0.00014 -0.00007 0.00044 0.00037 -1.12095 D24 0.97669 0.00016 -0.00007 0.00083 0.00076 0.97745 D25 1.01111 0.00015 -0.00007 0.00098 0.00091 1.01202 D26 3.10244 0.00013 -0.00007 0.00047 0.00040 3.10285 D27 -1.08274 0.00015 -0.00007 0.00087 0.00079 -1.08195 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001861 0.001800 NO RMS Displacement 0.000609 0.001200 YES Predicted change in Energy=-1.507909D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073517 -0.476926 -0.120458 2 6 0 0.105613 0.024121 1.319814 3 6 0 1.551388 -0.201010 1.778199 4 35 0 2.269632 1.306563 2.863402 5 6 0 -0.897666 -0.606459 2.288310 6 1 0 -1.099508 -0.313218 -0.458154 7 1 0 0.595003 0.048142 -0.806373 8 1 0 0.132902 -1.548855 -0.201767 9 1 0 -1.923883 -0.379851 1.990839 10 1 0 -0.789583 -1.695252 2.310976 11 1 0 -0.752812 -0.230907 3.303846 12 1 0 -0.070834 1.102808 1.305278 13 1 0 2.243891 -0.258475 0.943262 14 1 0 1.667483 -1.081775 2.404942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535421 0.000000 3 C 2.514228 1.533318 0.000000 4 Br 4.192207 2.951322 1.991561 0.000000 5 C 2.549149 1.530420 2.534259 3.744617 0.000000 6 H 1.092472 2.174232 3.470030 5.000753 2.769440 7 H 1.092289 2.181915 2.767085 4.225548 3.497661 8 H 1.094647 2.188654 2.783712 4.702583 2.854936 9 H 2.809066 2.175390 3.486360 4.603360 1.092229 10 H 2.812284 2.177159 2.827854 4.321442 1.094379 11 H 3.499688 2.176767 2.763663 3.419499 1.092398 12 H 2.127977 1.093120 2.134291 2.819051 2.138130 13 H 2.559219 2.189494 1.086270 2.477286 3.435058 14 H 3.126430 2.199988 1.087213 2.505380 2.611420 6 7 8 9 10 6 H 0.000000 7 H 1.767259 0.000000 8 H 1.763906 1.769036 0.000000 9 H 2.584879 3.788451 3.225593 0.000000 10 H 3.110330 3.830714 2.680725 1.766184 0.000000 11 H 3.778838 4.334556 3.848479 1.765666 1.769590 12 H 2.484551 2.452495 3.056797 2.470235 3.058949 13 H 3.625642 2.423648 2.726252 4.299127 3.624491 14 H 4.055149 3.569239 3.060724 3.682674 2.534237 11 12 13 14 11 H 0.000000 12 H 2.497632 0.000000 13 H 3.814885 2.709631 0.000000 14 H 2.718425 3.000568 1.773859 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9409948 1.3294715 1.1987590 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 323.1119057351 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.03D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000154 0.000276 0.000337 Rot= 1.000000 -0.000042 -0.000000 0.000032 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04695707 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000791030 -0.002875168 0.001093158 2 6 0.000642927 0.003309034 -0.000416092 3 6 0.000979594 0.000676485 -0.002763215 4 35 -0.000833807 -0.001104921 0.002085607 5 6 0.000004324 -0.000002381 0.000006581 6 1 -0.000000558 0.000001446 0.000002411 7 1 -0.000001324 -0.000001930 0.000000562 8 1 -0.000000219 0.000000127 0.000000368 9 1 -0.000000966 -0.000002391 -0.000002666 10 1 -0.000003384 0.000000255 -0.000002278 11 1 0.000001643 0.000001481 -0.000003150 12 1 -0.000000858 -0.000001935 0.000001146 13 1 0.000000886 -0.000002086 -0.000002724 14 1 0.000002772 0.000001983 0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.003309034 RMS 0.000937856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003195784 RMS 0.000657797 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 40 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.55D-07 DEPred=-1.51D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.37D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00277 0.00328 0.01471 0.03865 0.04150 Eigenvalues --- 0.04512 0.04706 0.04846 0.05053 0.05351 Eigenvalues --- 0.05522 0.11309 0.12085 0.12782 0.13012 Eigenvalues --- 0.13315 0.14106 0.15087 0.15645 0.17317 Eigenvalues --- 0.17510 0.18818 0.20429 0.26986 0.28241 Eigenvalues --- 0.30603 0.33814 0.33920 0.34062 0.34285 Eigenvalues --- 0.34501 0.34557 0.34828 0.34949 0.35446 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.86787953D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02758 -0.02758 Iteration 1 RMS(Cart)= 0.00004108 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90153 0.00000 0.00000 0.00000 0.00001 2.90153 R2 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R3 2.06413 -0.00000 -0.00000 -0.00000 -0.00001 2.06412 R4 2.06858 -0.00000 0.00000 -0.00000 -0.00000 2.06858 R5 2.89755 0.00000 -0.00001 0.00001 0.00000 2.89755 R6 2.89207 -0.00000 -0.00000 0.00001 0.00001 2.89208 R7 2.06570 -0.00000 -0.00000 -0.00000 -0.00001 2.06569 R8 3.76351 -0.00000 0.00000 -0.00000 -0.00000 3.76350 R9 2.05275 0.00000 -0.00000 0.00001 0.00001 2.05276 R10 2.05453 -0.00000 0.00000 -0.00001 -0.00000 2.05453 R11 2.06401 0.00000 0.00000 0.00000 0.00000 2.06402 R12 2.06808 -0.00000 -0.00000 -0.00000 -0.00000 2.06807 R13 2.06433 -0.00000 -0.00000 -0.00000 -0.00001 2.06433 A1 1.92903 -0.00000 0.00000 -0.00004 -0.00004 1.92899 A2 1.93990 0.00000 0.00000 0.00003 0.00003 1.93993 A3 1.94682 -0.00000 0.00000 -0.00001 -0.00001 1.94682 A4 1.88457 0.00000 0.00000 0.00000 0.00000 1.88457 A5 1.87641 0.00000 -0.00001 0.00001 0.00000 1.87641 A6 1.88459 -0.00000 0.00000 0.00000 0.00001 1.88460 A7 1.92039 0.00038 -0.00000 0.00001 0.00001 1.92040 A8 1.96349 -0.00131 0.00001 -0.00003 -0.00002 1.96347 A9 1.86577 0.00099 -0.00001 0.00003 0.00002 1.86579 A10 1.94814 0.00006 -0.00000 -0.00003 -0.00003 1.94811 A11 1.87660 -0.00000 -0.00001 0.00003 0.00002 1.87663 A12 1.88514 -0.00003 0.00001 -0.00001 0.00000 1.88514 A13 1.97339 -0.00001 0.00001 -0.00002 -0.00001 1.97339 A14 1.95961 0.00064 -0.00001 0.00000 -0.00001 1.95960 A15 1.97356 -0.00063 0.00001 0.00002 0.00003 1.97359 A16 1.80180 0.00121 -0.00001 0.00003 0.00002 1.80183 A17 1.83445 -0.00116 0.00001 -0.00003 -0.00003 1.83442 A18 1.90939 0.00000 -0.00000 -0.00001 -0.00001 1.90938 A19 1.93703 -0.00000 -0.00000 -0.00000 -0.00000 1.93702 A20 1.93723 0.00000 -0.00000 0.00001 0.00000 1.93724 A21 1.93877 -0.00000 -0.00000 -0.00001 -0.00002 1.93875 A22 1.88058 -0.00000 -0.00001 -0.00002 -0.00003 1.88054 A23 1.88226 0.00000 0.00001 0.00002 0.00002 1.88228 A24 1.88566 0.00000 0.00001 0.00002 0.00003 1.88569 D1 -3.13391 -0.00045 0.00003 0.00001 0.00003 -3.13388 D2 0.96528 0.00015 0.00003 0.00006 0.00008 0.96536 D3 -1.10119 0.00030 0.00001 0.00006 0.00008 -1.10111 D4 -1.04161 -0.00045 0.00003 0.00000 0.00003 -1.04157 D5 3.05759 0.00015 0.00003 0.00005 0.00008 3.05767 D6 0.99112 0.00030 0.00002 0.00006 0.00008 0.99120 D7 1.06269 -0.00045 0.00003 0.00002 0.00006 1.06275 D8 -1.12131 0.00015 0.00003 0.00007 0.00011 -1.12120 D9 3.09542 0.00030 0.00002 0.00008 0.00010 3.09552 D10 2.45045 0.00320 -0.00000 0.00000 0.00000 2.45045 D11 0.42027 0.00123 0.00001 -0.00003 -0.00002 0.42025 D12 -1.75062 0.00121 0.00002 -0.00004 -0.00002 -1.75063 D13 -1.63999 0.00182 0.00000 -0.00005 -0.00004 -1.64003 D14 2.61303 -0.00014 0.00001 -0.00008 -0.00006 2.61296 D15 0.44214 -0.00016 0.00003 -0.00009 -0.00006 0.44208 D16 0.42452 0.00182 0.00001 -0.00006 -0.00004 0.42447 D17 -1.60566 -0.00015 0.00003 -0.00009 -0.00006 -1.60572 D18 2.50664 -0.00017 0.00004 -0.00010 -0.00006 2.50658 D19 -1.04302 -0.00029 0.00002 0.00001 0.00003 -1.04299 D20 1.04780 -0.00030 0.00001 -0.00002 -0.00001 1.04779 D21 -3.13699 -0.00029 0.00002 -0.00000 0.00002 -3.13697 D22 3.07141 0.00015 0.00002 0.00004 0.00006 3.07147 D23 -1.12095 0.00015 0.00001 0.00001 0.00002 -1.12093 D24 0.97745 0.00015 0.00002 0.00003 0.00005 0.97749 D25 1.01202 0.00014 0.00003 0.00002 0.00005 1.01207 D26 3.10285 0.00014 0.00001 -0.00000 0.00001 3.10285 D27 -1.08195 0.00014 0.00002 0.00001 0.00003 -1.08191 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000148 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-1.860674D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0925 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0923 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5333 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5304 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0931 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9916 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0863 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0872 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0922 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0944 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0924 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.5254 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.148 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.5448 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.9777 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.5102 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9792 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.0302 -DE/DX = 0.0004 ! ! A8 A(1,2,5) 112.4996 -DE/DX = -0.0013 ! ! A9 A(1,2,12) 106.9005 -DE/DX = 0.001 ! ! A10 A(3,2,5) 111.6199 -DE/DX = 0.0001 ! ! A11 A(3,2,12) 107.5214 -DE/DX = 0.0 ! ! A12 A(5,2,12) 108.0103 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.067 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.2776 -DE/DX = 0.0006 ! ! A15 A(2,3,14) 113.0769 -DE/DX = -0.0006 ! ! A16 A(4,3,13) 103.2358 -DE/DX = 0.0012 ! ! A17 A(4,3,14) 105.1063 -DE/DX = -0.0012 ! ! A18 A(13,3,14) 109.3998 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.9835 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.9952 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.0833 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.749 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.8454 -DE/DX = 0.0 ! ! A24 A(10,5,11) 108.0401 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.5601 -DE/DX = -0.0004 ! ! D2 D(6,1,2,5) 55.3062 -DE/DX = 0.0001 ! ! D3 D(6,1,2,12) -63.0934 -DE/DX = 0.0003 ! ! D4 D(7,1,2,3) -59.6796 -DE/DX = -0.0004 ! ! D5 D(7,1,2,5) 175.1867 -DE/DX = 0.0001 ! ! D6 D(7,1,2,12) 56.7871 -DE/DX = 0.0003 ! ! D7 D(8,1,2,3) 60.8876 -DE/DX = -0.0004 ! ! D8 D(8,1,2,5) -64.2461 -DE/DX = 0.0001 ! ! D9 D(8,1,2,12) 177.3543 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) 140.4002 -DE/DX = 0.0032 ! ! D11 D(1,2,3,13) 24.0798 -DE/DX = 0.0012 ! ! D12 D(1,2,3,14) -100.3029 -DE/DX = 0.0012 ! ! D13 D(5,2,3,4) -93.9642 -DE/DX = 0.0018 ! ! D14 D(5,2,3,13) 149.7154 -DE/DX = -0.0001 ! ! D15 D(5,2,3,14) 25.3327 -DE/DX = -0.0002 ! ! D16 D(12,2,3,4) 24.3231 -DE/DX = 0.0018 ! ! D17 D(12,2,3,13) -91.9973 -DE/DX = -0.0001 ! ! D18 D(12,2,3,14) 143.62 -DE/DX = -0.0002 ! ! D19 D(1,2,5,9) -59.7608 -DE/DX = -0.0003 ! ! D20 D(1,2,5,10) 60.0347 -DE/DX = -0.0003 ! ! D21 D(1,2,5,11) -179.7362 -DE/DX = -0.0003 ! ! D22 D(3,2,5,9) 175.979 -DE/DX = 0.0002 ! ! D23 D(3,2,5,10) -64.2255 -DE/DX = 0.0002 ! ! D24 D(3,2,5,11) 56.0036 -DE/DX = 0.0002 ! ! D25 D(12,2,5,9) 57.9845 -DE/DX = 0.0001 ! ! D26 D(12,2,5,10) 177.78 -DE/DX = 0.0001 ! ! D27 D(12,2,5,11) -61.9909 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00833906 RMS(Int)= 0.00623963 Iteration 2 RMS(Cart)= 0.00006860 RMS(Int)= 0.00623939 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00623939 Iteration 1 RMS(Cart)= 0.00525478 RMS(Int)= 0.00393792 Iteration 2 RMS(Cart)= 0.00331329 RMS(Int)= 0.00437227 Iteration 3 RMS(Cart)= 0.00208973 RMS(Int)= 0.00501111 Iteration 4 RMS(Cart)= 0.00131826 RMS(Int)= 0.00551132 Iteration 5 RMS(Cart)= 0.00083169 RMS(Int)= 0.00585540 Iteration 6 RMS(Cart)= 0.00052476 RMS(Int)= 0.00608182 Iteration 7 RMS(Cart)= 0.00033111 RMS(Int)= 0.00622797 Iteration 8 RMS(Cart)= 0.00020893 RMS(Int)= 0.00632141 Iteration 9 RMS(Cart)= 0.00013184 RMS(Int)= 0.00638083 Iteration 10 RMS(Cart)= 0.00008319 RMS(Int)= 0.00641850 Iteration 11 RMS(Cart)= 0.00005250 RMS(Int)= 0.00644234 Iteration 12 RMS(Cart)= 0.00003313 RMS(Int)= 0.00645741 Iteration 13 RMS(Cart)= 0.00002090 RMS(Int)= 0.00646693 Iteration 14 RMS(Cart)= 0.00001319 RMS(Int)= 0.00647294 Iteration 15 RMS(Cart)= 0.00000832 RMS(Int)= 0.00647674 Iteration 16 RMS(Cart)= 0.00000525 RMS(Int)= 0.00647914 Iteration 17 RMS(Cart)= 0.00000331 RMS(Int)= 0.00648065 Iteration 18 RMS(Cart)= 0.00000209 RMS(Int)= 0.00648160 Iteration 19 RMS(Cart)= 0.00000132 RMS(Int)= 0.00648220 Iteration 20 RMS(Cart)= 0.00000083 RMS(Int)= 0.00648258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085018 -0.486566 -0.116442 2 6 0 0.114440 0.037463 1.312976 3 6 0 1.560658 -0.188726 1.769441 4 35 0 2.255518 1.282569 2.918051 5 6 0 -0.889009 -0.600110 2.276715 6 1 0 -1.115427 -0.327114 -0.442548 7 1 0 0.574479 0.026569 -0.819928 8 1 0 0.119205 -1.559925 -0.183248 9 1 0 -1.915256 -0.374891 1.978284 10 1 0 -0.778106 -1.688707 2.294687 11 1 0 -0.747074 -0.228727 3.294191 12 1 0 -0.063384 1.115995 1.305528 13 1 0 2.262886 -0.244800 0.942557 14 1 0 1.664196 -1.074125 2.391851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535457 0.000000 3 C 2.520618 1.533319 0.000000 4 Br 4.220912 2.951401 1.991694 0.000000 5 C 2.527151 1.530426 2.535238 3.720732 0.000000 6 H 1.092480 2.174248 3.474691 5.024736 2.742295 7 H 1.092308 2.181979 2.779161 4.286714 3.481913 8 H 1.094655 2.188689 2.787645 4.718226 2.826510 9 H 2.783904 2.175394 3.487156 4.585378 1.092231 10 H 2.781917 2.177168 2.827656 4.291845 1.094379 11 H 3.483851 2.176758 2.766241 3.382463 1.092396 12 H 2.142584 1.093118 2.134250 2.829361 2.137727 13 H 2.587003 2.198341 1.086281 2.497096 3.441027 14 H 3.113923 2.191197 1.087219 2.486072 2.599385 6 7 8 9 10 6 H 0.000000 7 H 1.767283 0.000000 8 H 1.763910 1.769067 0.000000 9 H 2.549988 3.766954 3.196179 0.000000 10 H 3.075740 3.804272 2.638544 1.766164 0.000000 11 H 3.756139 4.328701 3.822971 1.765680 1.769608 12 H 2.499025 2.472101 3.067628 2.470784 3.058695 13 H 3.652162 2.455751 2.755423 4.306568 3.627775 14 H 4.039573 3.565745 3.042061 3.670483 2.520315 11 12 13 14 11 H 0.000000 12 H 2.496094 0.000000 13 H 3.819725 2.719382 0.000000 14 H 2.709823 2.993536 1.773884 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0644772 1.3247555 1.1962651 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 323.1812568828 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.81D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.022219 0.029699 0.017711 Rot= 0.999973 -0.005832 0.004345 0.000620 Ang= -0.84 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) = -2732.04726173 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001271576 -0.000469514 0.000028693 2 6 -0.000841394 0.000999437 -0.000440740 3 6 -0.000757831 -0.001532304 0.000467681 4 35 -0.000530116 -0.000469769 0.000419277 5 6 0.000455583 0.000894108 0.002260602 6 1 0.000127018 0.000075772 0.000122908 7 1 -0.000005587 -0.000166719 -0.000471269 8 1 0.000070333 0.000162423 0.000314247 9 1 0.000118057 0.000096725 -0.000043972 10 1 0.000102484 0.000078322 -0.000084974 11 1 -0.000256882 -0.000158753 0.000241101 12 1 -0.000175857 -0.000120019 -0.001554553 13 1 0.000034342 0.001609397 -0.000033936 14 1 0.000388274 -0.000999105 -0.001225066 ------------------------------------------------------------------- Cartesian Forces: Max 0.002260602 RMS 0.000723659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001994725 RMS 0.000610149 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 41 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00276 0.00328 0.01469 0.03869 0.04150 Eigenvalues --- 0.04517 0.04704 0.04845 0.05054 0.05352 Eigenvalues --- 0.05526 0.11325 0.12086 0.12787 0.13035 Eigenvalues --- 0.13318 0.14097 0.15091 0.15646 0.17314 Eigenvalues --- 0.17497 0.18805 0.20418 0.26996 0.28225 Eigenvalues --- 0.30603 0.33814 0.33921 0.34061 0.34284 Eigenvalues --- 0.34500 0.34556 0.34828 0.34949 0.35446 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.88915908D-04 EMin= 2.76486687D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02297480 RMS(Int)= 0.00044264 Iteration 2 RMS(Cart)= 0.00042416 RMS(Int)= 0.00007386 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00007386 Iteration 1 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000315 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90159 -0.00005 0.00000 0.00047 0.00047 2.90207 R2 2.06449 -0.00015 0.00000 -0.00011 -0.00011 2.06438 R3 2.06416 0.00022 0.00000 -0.00016 -0.00016 2.06400 R4 2.06860 -0.00017 0.00000 -0.00004 -0.00004 2.06856 R5 2.89755 -0.00072 0.00000 -0.00311 -0.00311 2.89444 R6 2.89209 0.00084 0.00000 -0.00041 -0.00041 2.89167 R7 2.06569 -0.00008 0.00000 0.00045 0.00045 2.06615 R8 3.76376 -0.00029 0.00000 -0.00044 -0.00044 3.76332 R9 2.05277 -0.00003 0.00000 0.00022 0.00022 2.05299 R10 2.05455 0.00015 0.00000 0.00026 0.00026 2.05481 R11 2.06402 -0.00008 0.00000 0.00003 0.00003 2.06404 R12 2.06808 -0.00007 0.00000 -0.00001 -0.00001 2.06806 R13 2.06433 0.00014 0.00000 -0.00026 -0.00026 2.06407 A1 1.92900 -0.00019 0.00000 -0.00127 -0.00127 1.92773 A2 1.93992 0.00077 0.00000 0.00090 0.00090 1.94082 A3 1.94682 -0.00057 0.00000 0.00011 0.00011 1.94693 A4 1.88457 -0.00019 0.00000 0.00016 0.00016 1.88473 A5 1.87639 0.00027 0.00000 0.00007 0.00007 1.87646 A6 1.88461 -0.00009 0.00000 0.00004 0.00004 1.88465 A7 1.92764 -0.00134 0.00000 -0.00956 -0.00972 1.91792 A8 1.93786 0.00199 0.00000 0.02549 0.02555 1.96342 A9 1.88521 -0.00029 0.00000 -0.01858 -0.01867 1.86654 A10 1.94927 -0.00096 0.00000 0.00018 0.00019 1.94945 A11 1.87655 0.00106 0.00000 -0.00038 -0.00053 1.87602 A12 1.88459 -0.00045 0.00000 0.00149 0.00161 1.88620 A13 1.97335 -0.00053 0.00000 -0.00180 -0.00203 1.97132 A14 1.97223 -0.00028 0.00000 -0.01343 -0.01353 1.95870 A15 1.96100 0.00034 0.00000 0.01276 0.01271 1.97371 A16 1.82512 0.00027 0.00000 -0.02204 -0.02230 1.80282 A17 1.81132 0.00021 0.00000 0.02439 0.02421 1.83554 A18 1.90940 0.00003 0.00000 0.00088 0.00095 1.91035 A19 1.93702 -0.00025 0.00000 -0.00002 -0.00002 1.93700 A20 1.93724 -0.00026 0.00000 -0.00040 -0.00040 1.93683 A21 1.93875 0.00060 0.00000 -0.00012 -0.00012 1.93863 A22 1.88054 0.00017 0.00000 -0.00030 -0.00030 1.88025 A23 1.88228 -0.00015 0.00000 0.00040 0.00040 1.88268 A24 1.88569 -0.00013 0.00000 0.00047 0.00047 1.88616 D1 3.14041 -0.00046 0.00000 0.00665 0.00658 -3.13619 D2 0.96818 0.00031 0.00000 -0.00494 -0.00498 0.96320 D3 -1.09506 -0.00011 0.00000 -0.01007 -0.00996 -1.10501 D4 -1.05046 -0.00032 0.00000 0.00659 0.00652 -1.04394 D5 3.06050 0.00045 0.00000 -0.00499 -0.00504 3.05546 D6 0.99726 0.00003 0.00000 -0.01012 -0.01001 0.98724 D7 1.05387 -0.00030 0.00000 0.00734 0.00727 1.06114 D8 -1.11836 0.00047 0.00000 -0.00424 -0.00429 -1.12265 D9 3.10158 0.00005 0.00000 -0.00938 -0.00926 3.09232 D10 2.51327 0.00038 0.00000 0.00000 0.00001 2.51328 D11 0.44432 0.00060 0.00000 0.03957 0.03949 0.48381 D12 -1.72665 0.00052 0.00000 0.03882 0.03888 -1.68776 D13 -1.60423 0.00129 0.00000 0.02613 0.02610 -1.57813 D14 2.61000 0.00152 0.00000 0.06570 0.06558 2.67559 D15 0.43904 0.00143 0.00000 0.06495 0.06498 0.50402 D16 0.46022 0.00085 0.00000 0.02781 0.02784 0.48806 D17 -1.60873 0.00108 0.00000 0.06738 0.06732 -1.54141 D18 2.50349 0.00099 0.00000 0.06663 0.06672 2.57021 D19 -1.04877 -0.00045 0.00000 0.00248 0.00248 -1.04629 D20 1.04201 -0.00057 0.00000 0.00182 0.00183 1.04384 D21 3.14044 -0.00050 0.00000 0.00207 0.00207 -3.14068 D22 3.07449 0.00053 0.00000 -0.00398 -0.00404 3.07045 D23 -1.11791 0.00041 0.00000 -0.00464 -0.00469 -1.12261 D24 0.98051 0.00047 0.00000 -0.00439 -0.00445 0.97606 D25 1.01484 0.00007 0.00000 -0.00455 -0.00450 1.01035 D26 3.10563 -0.00005 0.00000 -0.00520 -0.00515 3.10048 D27 -1.07913 0.00002 0.00000 -0.00496 -0.00491 -1.08404 Item Value Threshold Converged? Maximum Force 0.002148 0.000450 NO RMS Force 0.000610 0.000300 NO Maximum Displacement 0.081543 0.001800 NO RMS Displacement 0.022963 0.001200 NO Predicted change in Energy=-2.504809D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075140 -0.490344 -0.120142 2 6 0 0.107553 0.026054 1.314554 3 6 0 1.553185 -0.197440 1.768666 4 35 0 2.237686 1.268398 2.930001 5 6 0 -0.894389 -0.592839 2.291598 6 1 0 -1.102442 -0.330378 -0.455473 7 1 0 0.590664 0.027430 -0.814092 8 1 0 0.131141 -1.563048 -0.190701 9 1 0 -1.920858 -0.365423 1.995555 10 1 0 -0.789908 -1.681776 2.322430 11 1 0 -0.744567 -0.209352 3.303291 12 1 0 -0.065765 1.105290 1.289264 13 1 0 2.249791 -0.201649 0.935011 14 1 0 1.681158 -1.106018 2.352152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535707 0.000000 3 C 2.510942 1.531671 0.000000 4 Br 4.212566 2.947975 1.991463 0.000000 5 C 2.549150 1.530207 2.533854 3.698872 0.000000 6 H 1.092422 2.173506 3.466529 5.017368 2.767413 7 H 1.092223 2.182781 2.765439 4.274450 3.497918 8 H 1.094634 2.188970 2.779606 4.710987 2.855665 9 H 2.810419 2.175194 3.485494 4.564653 1.092245 10 H 2.810082 2.176680 2.828426 4.270714 1.094372 11 H 3.499569 2.176374 2.763129 3.349169 1.092259 12 H 2.128981 1.093357 2.132587 2.832757 2.138910 13 H 2.569436 2.187484 1.086397 2.478138 3.446626 14 H 3.094491 2.198734 1.087358 2.506289 2.626873 6 7 8 9 10 6 H 0.000000 7 H 1.767269 0.000000 8 H 1.763889 1.769010 0.000000 9 H 2.584294 3.788957 3.228734 0.000000 10 H 3.104948 3.829508 2.679227 1.765979 0.000000 11 H 3.777702 4.334946 3.848030 1.765840 1.769795 12 H 2.485950 2.452914 3.057629 2.470469 3.059339 13 H 3.631458 2.421682 2.758498 4.306494 3.654515 14 H 4.028996 3.535391 3.012894 3.694613 2.537430 11 12 13 14 11 H 0.000000 12 H 2.499073 0.000000 13 H 3.817721 2.682421 0.000000 14 H 2.755507 3.011869 1.774688 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9866557 1.3353447 1.2020732 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 323.5130074216 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.93D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.003162 -0.006596 0.002248 Rot= 0.999998 -0.000942 0.001950 0.000333 Ang= -0.25 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04750971 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000844057 -0.002887478 0.001226927 2 6 0.000691468 0.003113675 -0.000438186 3 6 0.000952736 0.000982642 -0.002740442 4 35 -0.000781518 -0.001217605 0.002063172 5 6 -0.000038556 0.000021703 -0.000063789 6 1 -0.000013275 -0.000024436 -0.000056668 7 1 0.000020187 0.000024358 -0.000000320 8 1 -0.000008804 -0.000002059 -0.000003704 9 1 0.000017432 0.000025236 0.000015695 10 1 0.000033780 -0.000010604 0.000020682 11 1 -0.000021077 -0.000017711 0.000015658 12 1 0.000043790 0.000012079 -0.000039223 13 1 -0.000013913 0.000021232 0.000040967 14 1 -0.000038193 -0.000041030 -0.000040767 ------------------------------------------------------------------- Cartesian Forces: Max 0.003113675 RMS 0.000934516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003231382 RMS 0.000666019 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 41 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.48D-04 DEPred=-2.50D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 1.0163D+00 4.7639D-01 Trust test= 9.90D-01 RLast= 1.59D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00277 0.00328 0.01480 0.03861 0.04150 Eigenvalues --- 0.04512 0.04712 0.04848 0.05052 0.05356 Eigenvalues --- 0.05521 0.11307 0.12086 0.12791 0.12997 Eigenvalues --- 0.13331 0.14135 0.15086 0.15636 0.17316 Eigenvalues --- 0.17542 0.18817 0.20479 0.26974 0.28240 Eigenvalues --- 0.30600 0.33814 0.33920 0.34062 0.34285 Eigenvalues --- 0.34502 0.34553 0.34829 0.34948 0.35444 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.80240354D-07 EMin= 2.76615327D-03 Quartic linear search produced a step of 0.01305. Iteration 1 RMS(Cart)= 0.00059353 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000098 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90207 -0.00002 0.00001 -0.00002 -0.00002 2.90205 R2 2.06438 0.00003 -0.00000 0.00008 0.00008 2.06445 R3 2.06400 0.00002 -0.00000 0.00006 0.00006 2.06406 R4 2.06856 0.00000 -0.00000 0.00003 0.00002 2.06858 R5 2.89444 -0.00005 -0.00004 -0.00019 -0.00023 2.89421 R6 2.89167 -0.00001 -0.00001 -0.00020 -0.00020 2.89147 R7 2.06615 0.00001 0.00001 0.00005 0.00006 2.06620 R8 3.76332 0.00004 -0.00001 0.00005 0.00005 3.76337 R9 2.05299 -0.00004 0.00000 -0.00009 -0.00009 2.05291 R10 2.05481 0.00001 0.00000 0.00004 0.00004 2.05485 R11 2.06404 -0.00002 0.00000 -0.00006 -0.00006 2.06399 R12 2.06806 0.00001 -0.00000 0.00005 0.00005 2.06811 R13 2.06407 0.00001 -0.00000 0.00002 0.00002 2.06409 A1 1.92773 0.00009 -0.00002 0.00066 0.00064 1.92838 A2 1.94082 -0.00004 0.00001 -0.00039 -0.00038 1.94044 A3 1.94693 -0.00000 0.00000 0.00004 0.00005 1.94697 A4 1.88473 -0.00002 0.00000 -0.00006 -0.00006 1.88467 A5 1.87646 -0.00004 0.00000 -0.00022 -0.00021 1.87625 A6 1.88465 0.00001 0.00000 -0.00005 -0.00005 1.88460 A7 1.91792 0.00036 -0.00013 -0.00007 -0.00020 1.91772 A8 1.96342 -0.00134 0.00033 -0.00010 0.00023 1.96365 A9 1.86654 0.00101 -0.00024 -0.00024 -0.00048 1.86606 A10 1.94945 0.00011 0.00000 0.00045 0.00045 1.94991 A11 1.87602 -0.00002 -0.00001 -0.00042 -0.00042 1.87559 A12 1.88620 -0.00002 0.00002 0.00034 0.00036 1.88656 A13 1.97132 0.00011 -0.00003 0.00072 0.00069 1.97201 A14 1.95870 0.00066 -0.00018 0.00008 -0.00009 1.95860 A15 1.97371 -0.00073 0.00017 -0.00061 -0.00044 1.97327 A16 1.80282 0.00116 -0.00029 -0.00031 -0.00061 1.80221 A17 1.83554 -0.00117 0.00032 0.00034 0.00065 1.83619 A18 1.91035 0.00003 0.00001 -0.00018 -0.00017 1.91018 A19 1.93700 -0.00001 -0.00000 -0.00005 -0.00005 1.93695 A20 1.93683 -0.00002 -0.00001 -0.00008 -0.00009 1.93675 A21 1.93863 0.00004 -0.00000 0.00021 0.00021 1.93884 A22 1.88025 0.00003 -0.00000 0.00034 0.00033 1.88058 A23 1.88268 -0.00002 0.00001 -0.00016 -0.00015 1.88253 A24 1.88616 -0.00002 0.00001 -0.00027 -0.00026 1.88590 D1 -3.13619 -0.00043 0.00009 0.00015 0.00023 -3.13596 D2 0.96320 0.00014 -0.00006 -0.00031 -0.00037 0.96283 D3 -1.10501 0.00029 -0.00013 -0.00051 -0.00064 -1.10566 D4 -1.04394 -0.00042 0.00009 0.00025 0.00034 -1.04360 D5 3.05546 0.00015 -0.00007 -0.00020 -0.00027 3.05519 D6 0.98724 0.00030 -0.00013 -0.00041 -0.00054 0.98671 D7 1.06114 -0.00044 0.00009 -0.00005 0.00004 1.06119 D8 -1.12265 0.00013 -0.00006 -0.00051 -0.00056 -1.12321 D9 3.09232 0.00028 -0.00012 -0.00071 -0.00083 3.09149 D10 2.51328 0.00323 0.00000 0.00000 -0.00000 2.51328 D11 0.48381 0.00124 0.00052 -0.00013 0.00038 0.48419 D12 -1.68776 0.00126 0.00051 0.00052 0.00103 -1.68673 D13 -1.57813 0.00184 0.00034 0.00014 0.00048 -1.57765 D14 2.67559 -0.00016 0.00086 0.00000 0.00086 2.67644 D15 0.50402 -0.00014 0.00085 0.00066 0.00151 0.50553 D16 0.48806 0.00186 0.00036 0.00055 0.00091 0.48898 D17 -1.54141 -0.00014 0.00088 0.00042 0.00129 -1.54011 D18 2.57021 -0.00012 0.00087 0.00107 0.00194 2.57216 D19 -1.04629 -0.00031 0.00003 0.00018 0.00022 -1.04607 D20 1.04384 -0.00029 0.00002 0.00052 0.00055 1.04439 D21 -3.14068 -0.00030 0.00003 0.00028 0.00030 -3.14037 D22 3.07045 0.00015 -0.00005 0.00001 -0.00004 3.07041 D23 -1.12261 0.00017 -0.00006 0.00035 0.00029 -1.12231 D24 0.97606 0.00016 -0.00006 0.00011 0.00005 0.97611 D25 1.01035 0.00013 -0.00006 0.00005 -0.00001 1.01034 D26 3.10048 0.00015 -0.00007 0.00039 0.00032 3.10080 D27 -1.08404 0.00014 -0.00006 0.00014 0.00008 -1.08397 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002193 0.001800 NO RMS Displacement 0.000594 0.001200 YES Predicted change in Energy=-2.647616D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075097 -0.490462 -0.119954 2 6 0 0.107366 0.025825 1.314801 3 6 0 1.553039 -0.197239 1.768587 4 35 0 2.238456 1.267998 2.930182 5 6 0 -0.894668 -0.592739 2.291793 6 1 0 -1.102281 -0.330949 -0.455994 7 1 0 0.590912 0.027679 -0.813482 8 1 0 0.131577 -1.563091 -0.190689 9 1 0 -1.921040 -0.365311 1.995530 10 1 0 -0.789956 -1.681666 2.323080 11 1 0 -0.745185 -0.209087 3.303482 12 1 0 -0.065604 1.105136 1.288966 13 1 0 2.249442 -0.200669 0.934820 14 1 0 1.681148 -1.106519 2.350992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535697 0.000000 3 C 2.510656 1.531551 0.000000 4 Br 4.212842 2.948558 1.991487 0.000000 5 C 2.549250 1.530100 2.534054 3.699507 0.000000 6 H 1.092462 2.173994 3.466607 5.018301 2.768026 7 H 1.092254 2.182524 2.764663 4.274087 3.497799 8 H 1.094647 2.189005 2.779364 4.711034 2.856130 9 H 2.810416 2.175043 3.485538 4.565379 1.092216 10 H 2.810410 2.176543 2.828535 4.270875 1.094397 11 H 3.499729 2.176437 2.763670 3.350111 1.092268 12 H 2.128632 1.093388 2.132187 2.833515 2.139109 13 H 2.569049 2.187276 1.086351 2.477615 3.446814 14 H 3.093460 2.198336 1.087381 2.506868 2.627223 6 7 8 9 10 6 H 0.000000 7 H 1.767290 0.000000 8 H 1.763794 1.769014 0.000000 9 H 2.584862 3.788785 3.229159 0.000000 10 H 3.105678 3.829710 2.679985 1.766190 0.000000 11 H 3.778363 4.334813 3.848541 1.765724 1.769656 12 H 2.486347 2.451981 3.057400 2.470646 3.059467 13 H 3.631169 2.420625 2.758318 4.306406 3.654937 14 H 4.028419 3.533966 3.011605 3.694794 2.537307 11 12 13 14 11 H 0.000000 12 H 2.499457 0.000000 13 H 3.818170 2.681414 0.000000 14 H 2.756757 3.011720 1.774562 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9869914 1.3350754 1.2017806 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 323.4957108031 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.93D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000188 0.000204 0.000378 Rot= 1.000000 -0.000020 -0.000036 0.000093 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04750998 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000813664 -0.002933493 0.001169523 2 6 0.000686533 0.003294983 -0.000503904 3 6 0.000993245 0.000880755 -0.002747633 4 35 -0.000840811 -0.001246767 0.002075027 5 6 -0.000011705 -0.000000063 -0.000011912 6 1 0.000003337 -0.000000033 -0.000001750 7 1 0.000000468 0.000003928 -0.000005657 8 1 -0.000001737 -0.000000666 -0.000000886 9 1 0.000001487 0.000001123 0.000003706 10 1 0.000004068 0.000000043 0.000003691 11 1 -0.000003952 -0.000001820 0.000007081 12 1 -0.000006171 0.000004824 0.000001687 13 1 -0.000013027 0.000000394 0.000004359 14 1 0.000001929 -0.000003207 0.000006669 ------------------------------------------------------------------- Cartesian Forces: Max 0.003294983 RMS 0.000952403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003271900 RMS 0.000673633 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 41 out of 101 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= -2.68D-07 DEPred=-2.65D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 4.10D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00277 0.00326 0.01512 0.03840 0.04150 Eigenvalues --- 0.04509 0.04712 0.04840 0.05135 0.05350 Eigenvalues --- 0.05520 0.11307 0.12087 0.12784 0.12895 Eigenvalues --- 0.13186 0.14362 0.15031 0.15564 0.17330 Eigenvalues --- 0.17569 0.18768 0.20105 0.27007 0.28181 Eigenvalues --- 0.30593 0.33814 0.33921 0.34063 0.34281 Eigenvalues --- 0.34502 0.34562 0.34834 0.34914 0.35320 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.37663241D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98606 0.01394 Iteration 1 RMS(Cart)= 0.00008568 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90205 -0.00000 0.00000 -0.00001 -0.00001 2.90204 R2 2.06445 -0.00000 -0.00000 -0.00001 -0.00001 2.06445 R3 2.06406 0.00001 -0.00000 0.00002 0.00002 2.06408 R4 2.06858 0.00000 -0.00000 0.00000 -0.00000 2.06858 R5 2.89421 -0.00001 0.00000 -0.00004 -0.00004 2.89417 R6 2.89147 0.00001 0.00000 0.00003 0.00003 2.89150 R7 2.06620 0.00001 -0.00000 0.00002 0.00002 2.06622 R8 3.76337 0.00000 -0.00000 0.00002 0.00002 3.76339 R9 2.05291 -0.00001 0.00000 -0.00003 -0.00003 2.05287 R10 2.05485 0.00001 -0.00000 0.00002 0.00002 2.05487 R11 2.06399 -0.00000 0.00000 -0.00001 -0.00001 2.06398 R12 2.06811 0.00000 -0.00000 0.00000 0.00000 2.06811 R13 2.06409 0.00001 -0.00000 0.00002 0.00002 2.06410 A1 1.92838 0.00000 -0.00001 0.00003 0.00002 1.92840 A2 1.94044 0.00000 0.00001 0.00001 0.00002 1.94046 A3 1.94697 0.00000 -0.00000 0.00001 0.00000 1.94698 A4 1.88467 -0.00000 0.00000 -0.00004 -0.00004 1.88463 A5 1.87625 -0.00000 0.00000 -0.00001 -0.00001 1.87624 A6 1.88460 -0.00000 0.00000 0.00001 0.00001 1.88461 A7 1.91772 0.00038 0.00000 -0.00005 -0.00005 1.91767 A8 1.96365 -0.00134 -0.00000 -0.00004 -0.00005 1.96360 A9 1.86606 0.00102 0.00001 0.00002 0.00003 1.86609 A10 1.94991 0.00007 -0.00001 0.00003 0.00003 1.94993 A11 1.87559 0.00000 0.00001 0.00006 0.00007 1.87566 A12 1.88656 -0.00004 -0.00001 -0.00002 -0.00002 1.88654 A13 1.97201 -0.00001 -0.00001 0.00004 0.00003 1.97204 A14 1.95860 0.00065 0.00000 -0.00007 -0.00006 1.95854 A15 1.97327 -0.00065 0.00001 0.00002 0.00003 1.97330 A16 1.80221 0.00124 0.00001 0.00001 0.00002 1.80223 A17 1.83619 -0.00119 -0.00001 -0.00003 -0.00004 1.83615 A18 1.91018 0.00001 0.00000 0.00002 0.00003 1.91021 A19 1.93695 0.00000 0.00000 0.00001 0.00002 1.93697 A20 1.93675 -0.00000 0.00000 -0.00002 -0.00002 1.93673 A21 1.93884 0.00001 -0.00000 0.00005 0.00005 1.93889 A22 1.88058 0.00000 -0.00000 0.00004 0.00003 1.88061 A23 1.88253 -0.00001 0.00000 -0.00003 -0.00003 1.88249 A24 1.88590 -0.00000 0.00000 -0.00005 -0.00005 1.88585 D1 -3.13596 -0.00045 -0.00000 -0.00005 -0.00005 -3.13601 D2 0.96283 0.00015 0.00001 -0.00002 -0.00002 0.96281 D3 -1.10566 0.00031 0.00001 0.00001 0.00002 -1.10564 D4 -1.04360 -0.00046 -0.00000 -0.00008 -0.00008 -1.04368 D5 3.05519 0.00014 0.00000 -0.00005 -0.00005 3.05515 D6 0.98671 0.00031 0.00001 -0.00002 -0.00001 0.98669 D7 1.06119 -0.00045 -0.00000 -0.00006 -0.00006 1.06113 D8 -1.12321 0.00015 0.00001 -0.00003 -0.00002 -1.12323 D9 3.09149 0.00031 0.00001 0.00000 0.00001 3.09150 D10 2.51328 0.00327 0.00000 0.00000 0.00000 2.51328 D11 0.48419 0.00126 -0.00001 0.00001 -0.00000 0.48419 D12 -1.68673 0.00124 -0.00001 0.00001 -0.00001 -1.68674 D13 -1.57765 0.00186 -0.00001 -0.00007 -0.00008 -1.57773 D14 2.67644 -0.00015 -0.00001 -0.00007 -0.00008 2.67637 D15 0.50553 -0.00016 -0.00002 -0.00007 -0.00009 0.50544 D16 0.48898 0.00186 -0.00001 -0.00003 -0.00005 0.48893 D17 -1.54011 -0.00015 -0.00002 -0.00003 -0.00005 -1.54016 D18 2.57216 -0.00017 -0.00003 -0.00003 -0.00005 2.57210 D19 -1.04607 -0.00030 -0.00000 0.00011 0.00011 -1.04596 D20 1.04439 -0.00030 -0.00001 0.00015 0.00015 1.04453 D21 -3.14037 -0.00030 -0.00000 0.00011 0.00011 -3.14027 D22 3.07041 0.00016 0.00000 0.00019 0.00019 3.07060 D23 -1.12231 0.00016 -0.00000 0.00023 0.00022 -1.12209 D24 0.97611 0.00016 -0.00000 0.00018 0.00018 0.97629 D25 1.01034 0.00014 0.00000 0.00010 0.00010 1.01044 D26 3.10080 0.00014 -0.00000 0.00014 0.00014 3.10094 D27 -1.08397 0.00014 -0.00000 0.00010 0.00010 -1.08387 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000343 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-6.099985D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5357 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0925 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0923 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5316 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5301 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0934 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9915 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0864 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0874 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0922 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0944 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0923 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.4878 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.1792 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.5533 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.9837 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.501 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9798 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.8771 -DE/DX = 0.0004 ! ! A8 A(1,2,5) 112.5088 -DE/DX = -0.0013 ! ! A9 A(1,2,12) 106.9172 -DE/DX = 0.001 ! ! A10 A(3,2,5) 111.7214 -DE/DX = 0.0001 ! ! A11 A(3,2,12) 107.4635 -DE/DX = 0.0 ! ! A12 A(5,2,12) 108.0921 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.9879 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.2198 -DE/DX = 0.0006 ! ! A15 A(2,3,14) 113.0599 -DE/DX = -0.0006 ! ! A16 A(4,3,13) 103.2591 -DE/DX = 0.0012 ! ! A17 A(4,3,14) 105.2058 -DE/DX = -0.0012 ! ! A18 A(13,3,14) 109.4454 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.9791 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.9675 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.0874 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.7492 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.8609 -DE/DX = 0.0 ! ! A24 A(10,5,11) 108.054 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.6773 -DE/DX = -0.0005 ! ! D2 D(6,1,2,5) 55.1661 -DE/DX = 0.0001 ! ! D3 D(6,1,2,12) -63.3494 -DE/DX = 0.0003 ! ! D4 D(7,1,2,3) -59.7938 -DE/DX = -0.0005 ! ! D5 D(7,1,2,5) 175.0496 -DE/DX = 0.0001 ! ! D6 D(7,1,2,12) 56.5341 -DE/DX = 0.0003 ! ! D7 D(8,1,2,3) 60.8014 -DE/DX = -0.0005 ! ! D8 D(8,1,2,5) -64.3551 -DE/DX = 0.0001 ! ! D9 D(8,1,2,12) 177.1293 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) 144.0002 -DE/DX = 0.0033 ! ! D11 D(1,2,3,13) 27.7419 -DE/DX = 0.0013 ! ! D12 D(1,2,3,14) -96.6426 -DE/DX = 0.0012 ! ! D13 D(5,2,3,4) -90.3927 -DE/DX = 0.0019 ! ! D14 D(5,2,3,13) 153.349 -DE/DX = -0.0001 ! ! D15 D(5,2,3,14) 28.9645 -DE/DX = -0.0002 ! ! D16 D(12,2,3,4) 28.0164 -DE/DX = 0.0019 ! ! D17 D(12,2,3,13) -88.2419 -DE/DX = -0.0002 ! ! D18 D(12,2,3,14) 147.3736 -DE/DX = -0.0002 ! ! D19 D(1,2,5,9) -59.9355 -DE/DX = -0.0003 ! ! D20 D(1,2,5,10) 59.839 -DE/DX = -0.0003 ! ! D21 D(1,2,5,11) -179.9302 -DE/DX = -0.0003 ! ! D22 D(3,2,5,9) 175.9216 -DE/DX = 0.0002 ! ! D23 D(3,2,5,10) -64.3039 -DE/DX = 0.0002 ! ! D24 D(3,2,5,11) 55.9269 -DE/DX = 0.0002 ! ! D25 D(12,2,5,9) 57.8881 -DE/DX = 0.0001 ! ! D26 D(12,2,5,10) 177.6626 -DE/DX = 0.0001 ! ! D27 D(12,2,5,11) -62.1066 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00831755 RMS(Int)= 0.00624051 Iteration 2 RMS(Cart)= 0.00006884 RMS(Int)= 0.00624027 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00624027 Iteration 1 RMS(Cart)= 0.00524253 RMS(Int)= 0.00393955 Iteration 2 RMS(Cart)= 0.00330644 RMS(Int)= 0.00437399 Iteration 3 RMS(Cart)= 0.00208597 RMS(Int)= 0.00501320 Iteration 4 RMS(Cart)= 0.00131625 RMS(Int)= 0.00551385 Iteration 5 RMS(Cart)= 0.00083066 RMS(Int)= 0.00585835 Iteration 6 RMS(Cart)= 0.00052425 RMS(Int)= 0.00608512 Iteration 7 RMS(Cart)= 0.00033088 RMS(Int)= 0.00623154 Iteration 8 RMS(Cart)= 0.00020884 RMS(Int)= 0.00632517 Iteration 9 RMS(Cart)= 0.00013182 RMS(Int)= 0.00638473 Iteration 10 RMS(Cart)= 0.00008320 RMS(Int)= 0.00642250 Iteration 11 RMS(Cart)= 0.00005252 RMS(Int)= 0.00644641 Iteration 12 RMS(Cart)= 0.00003315 RMS(Int)= 0.00646153 Iteration 13 RMS(Cart)= 0.00002092 RMS(Int)= 0.00647109 Iteration 14 RMS(Cart)= 0.00001321 RMS(Int)= 0.00647712 Iteration 15 RMS(Cart)= 0.00000834 RMS(Int)= 0.00648093 Iteration 16 RMS(Cart)= 0.00000526 RMS(Int)= 0.00648334 Iteration 17 RMS(Cart)= 0.00000332 RMS(Int)= 0.00648486 Iteration 18 RMS(Cart)= 0.00000210 RMS(Int)= 0.00648582 Iteration 19 RMS(Cart)= 0.00000132 RMS(Int)= 0.00648642 Iteration 20 RMS(Cart)= 0.00000084 RMS(Int)= 0.00648681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086323 -0.499980 -0.115596 2 6 0 0.116085 0.039397 1.307973 3 6 0 1.562196 -0.184247 1.760001 4 35 0 2.224094 1.241458 2.983053 5 6 0 -0.886144 -0.586444 2.280150 6 1 0 -1.117901 -0.345071 -0.440144 7 1 0 0.570466 0.006270 -0.826531 8 1 0 0.118662 -1.573807 -0.171707 9 1 0 -1.912575 -0.360847 1.982708 10 1 0 -0.778153 -1.675173 2.306948 11 1 0 -0.740004 -0.206770 3.293837 12 1 0 -0.058620 1.118584 1.289111 13 1 0 2.268330 -0.186364 0.934467 14 1 0 1.677995 -1.098097 2.337845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535723 0.000000 3 C 2.516975 1.531530 0.000000 4 Br 4.239370 2.948651 1.991632 0.000000 5 C 2.527209 1.530121 2.535091 3.675442 0.000000 6 H 1.092466 2.174040 3.471228 5.040265 2.740797 7 H 1.092286 2.182582 2.776683 4.332793 3.482023 8 H 1.094656 2.189039 2.783193 4.723460 2.827742 9 H 2.785217 2.175069 3.486377 4.547538 1.092212 10 H 2.780004 2.176549 2.828293 4.239969 1.094400 11 H 3.483892 2.176498 2.766457 3.313582 1.092278 12 H 2.143296 1.093399 2.132171 2.845228 2.138708 13 H 2.597186 2.196049 1.086340 2.497466 3.452771 14 H 3.080573 2.189542 1.087398 2.487576 2.615325 6 7 8 9 10 6 H 0.000000 7 H 1.767291 0.000000 8 H 1.763785 1.769057 0.000000 9 H 2.549895 3.767239 3.199797 0.000000 10 H 3.071012 3.803250 2.637856 1.766210 0.000000 11 H 3.755602 4.328989 3.823100 1.765708 1.769636 12 H 2.500936 2.471625 3.068288 2.471223 3.059215 13 H 3.658046 2.453764 2.787417 4.313840 3.658047 14 H 4.012643 3.529805 2.992603 3.682642 2.523218 11 12 13 14 11 H 0.000000 12 H 2.497954 0.000000 13 H 3.823233 2.691349 0.000000 14 H 2.748654 3.004888 1.774605 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1133067 1.3308922 1.1996020 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 323.5948492210 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.71D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.021526 0.029163 0.017119 Rot= 0.999973 -0.005840 0.004265 0.000837 Ang= -0.83 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) = -2732.04782420 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001258511 -0.000516856 0.000058866 2 6 -0.000820488 0.001061607 -0.000445967 3 6 -0.000754725 -0.001570352 0.000397752 4 35 -0.000515052 -0.000504550 0.000415744 5 6 0.000464038 0.000904770 0.002252472 6 1 0.000130115 0.000084325 0.000119596 7 1 -0.000003543 -0.000168936 -0.000472411 8 1 0.000071205 0.000169515 0.000319457 9 1 0.000121812 0.000093875 -0.000053053 10 1 0.000100666 0.000073757 -0.000080858 11 1 -0.000261159 -0.000163111 0.000235393 12 1 -0.000203044 -0.000129244 -0.001540508 13 1 0.000005688 0.001593846 0.000049917 14 1 0.000405976 -0.000928647 -0.001256400 ------------------------------------------------------------------- Cartesian Forces: Max 0.002252472 RMS 0.000724603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001966501 RMS 0.000608631 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 42 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00277 0.00326 0.01509 0.03845 0.04150 Eigenvalues --- 0.04514 0.04711 0.04840 0.05134 0.05351 Eigenvalues --- 0.05524 0.11322 0.12089 0.12788 0.12914 Eigenvalues --- 0.13197 0.14349 0.15036 0.15562 0.17325 Eigenvalues --- 0.17557 0.18760 0.20066 0.27019 0.28166 Eigenvalues --- 0.30594 0.33815 0.33921 0.34062 0.34279 Eigenvalues --- 0.34502 0.34562 0.34834 0.34915 0.35320 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.73758584D-04 EMin= 2.76734384D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02253244 RMS(Int)= 0.00042549 Iteration 2 RMS(Cart)= 0.00040569 RMS(Int)= 0.00007180 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00007180 Iteration 1 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90210 -0.00006 0.00000 0.00029 0.00029 2.90238 R2 2.06446 -0.00015 0.00000 -0.00016 -0.00016 2.06430 R3 2.06412 0.00023 0.00000 0.00016 0.00016 2.06428 R4 2.06860 -0.00017 0.00000 -0.00004 -0.00004 2.06856 R5 2.89417 -0.00072 0.00000 -0.00368 -0.00368 2.89049 R6 2.89151 0.00085 0.00000 0.00000 0.00000 2.89151 R7 2.06622 -0.00007 0.00000 0.00069 0.00069 2.06691 R8 3.76364 -0.00028 0.00000 -0.00001 -0.00001 3.76363 R9 2.05289 -0.00004 0.00000 -0.00028 -0.00028 2.05260 R10 2.05488 0.00016 0.00000 0.00054 0.00054 2.05543 R11 2.06398 -0.00008 0.00000 -0.00010 -0.00010 2.06388 R12 2.06812 -0.00006 0.00000 0.00005 0.00005 2.06816 R13 2.06411 0.00013 0.00000 -0.00005 -0.00005 2.06406 A1 1.92840 -0.00019 0.00000 -0.00038 -0.00038 1.92802 A2 1.94046 0.00077 0.00000 0.00093 0.00093 1.94139 A3 1.94698 -0.00058 0.00000 -0.00004 -0.00004 1.94694 A4 1.88463 -0.00019 0.00000 -0.00048 -0.00048 1.88415 A5 1.87622 0.00028 0.00000 -0.00013 -0.00013 1.87609 A6 1.88462 -0.00009 0.00000 0.00006 0.00006 1.88468 A7 1.92491 -0.00135 0.00000 -0.01052 -0.01067 1.91424 A8 1.93797 0.00197 0.00000 0.02447 0.02452 1.96249 A9 1.88557 -0.00028 0.00000 -0.01789 -0.01797 1.86760 A10 1.95111 -0.00094 0.00000 0.00076 0.00079 1.95190 A11 1.87558 0.00107 0.00000 0.00038 0.00022 1.87581 A12 1.88599 -0.00045 0.00000 0.00149 0.00160 1.88759 A13 1.97199 -0.00050 0.00000 -0.00101 -0.00123 1.97076 A14 1.97116 -0.00027 0.00000 -0.01396 -0.01405 1.95711 A15 1.96072 0.00032 0.00000 0.01237 0.01231 1.97303 A16 1.82558 0.00027 0.00000 -0.02164 -0.02188 1.80370 A17 1.81303 0.00019 0.00000 0.02370 0.02352 1.83655 A18 1.91024 0.00003 0.00000 0.00131 0.00137 1.91162 A19 1.93697 -0.00026 0.00000 -0.00002 -0.00002 1.93695 A20 1.93673 -0.00026 0.00000 -0.00072 -0.00072 1.93601 A21 1.93889 0.00061 0.00000 0.00085 0.00085 1.93974 A22 1.88061 0.00017 0.00000 0.00037 0.00037 1.88098 A23 1.88249 -0.00014 0.00000 -0.00013 -0.00013 1.88236 A24 1.88585 -0.00013 0.00000 -0.00036 -0.00036 1.88549 D1 3.13833 -0.00047 0.00000 0.00655 0.00647 -3.13838 D2 0.96562 0.00031 0.00000 -0.00429 -0.00433 0.96129 D3 -1.09961 -0.00010 0.00000 -0.00927 -0.00916 -1.10878 D4 -1.05252 -0.00033 0.00000 0.00630 0.00622 -1.04630 D5 3.05795 0.00045 0.00000 -0.00454 -0.00458 3.05338 D6 0.99272 0.00004 0.00000 -0.00952 -0.00941 0.98331 D7 1.05230 -0.00031 0.00000 0.00699 0.00691 1.05921 D8 -1.12041 0.00047 0.00000 -0.00385 -0.00389 -1.12430 D9 3.09754 0.00006 0.00000 -0.00883 -0.00872 3.08882 D10 2.57610 0.00041 0.00000 0.00000 0.00001 2.57611 D11 0.50828 0.00061 0.00000 0.03876 0.03868 0.54696 D12 -1.66274 0.00053 0.00000 0.03817 0.03824 -1.62451 D13 -1.54194 0.00129 0.00000 0.02449 0.02447 -1.51747 D14 2.67342 0.00149 0.00000 0.06325 0.06314 2.73656 D15 0.50240 0.00141 0.00000 0.06266 0.06270 0.56510 D16 0.52468 0.00087 0.00000 0.02698 0.02701 0.55169 D17 -1.54315 0.00107 0.00000 0.06574 0.06569 -1.47746 D18 2.56902 0.00098 0.00000 0.06516 0.06524 2.63426 D19 -1.05176 -0.00045 0.00000 0.00410 0.00411 -1.04766 D20 1.03874 -0.00058 0.00000 0.00408 0.00409 1.04282 D21 3.13712 -0.00051 0.00000 0.00371 0.00372 3.14084 D22 3.07363 0.00054 0.00000 -0.00079 -0.00085 3.07278 D23 -1.11906 0.00042 0.00000 -0.00081 -0.00087 -1.11993 D24 0.97932 0.00049 0.00000 -0.00118 -0.00124 0.97809 D25 1.01322 0.00007 0.00000 -0.00263 -0.00259 1.01063 D26 3.10371 -0.00006 0.00000 -0.00265 -0.00260 3.10111 D27 -1.08109 0.00001 0.00000 -0.00302 -0.00297 -1.08406 Item Value Threshold Converged? Maximum Force 0.002134 0.000450 NO RMS Force 0.000607 0.000300 NO Maximum Displacement 0.079168 0.001800 NO RMS Displacement 0.022519 0.001200 NO Predicted change in Energy=-2.423938D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076411 -0.503449 -0.118590 2 6 0 0.109273 0.028802 1.310096 3 6 0 1.554694 -0.193067 1.758592 4 35 0 2.209900 1.225443 2.993544 5 6 0 -0.891821 -0.579213 2.294677 6 1 0 -1.104605 -0.348395 -0.453361 7 1 0 0.586846 0.007297 -0.820376 8 1 0 0.130622 -1.576686 -0.177929 9 1 0 -1.918370 -0.353210 1.998155 10 1 0 -0.787890 -1.667927 2.335482 11 1 0 -0.740484 -0.187129 3.302834 12 1 0 -0.061338 1.108569 1.273896 13 1 0 2.252957 -0.144471 0.928003 14 1 0 1.694735 -1.127659 2.297093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535875 0.000000 3 C 2.506123 1.529580 0.000000 4 Br 4.231036 2.945944 1.991626 0.000000 5 C 2.548429 1.530121 2.534153 3.655937 0.000000 6 H 1.092381 2.173835 3.462475 5.034289 2.765912 7 H 1.092371 2.183449 2.761874 4.320205 3.497714 8 H 1.094633 2.189125 2.773536 4.715249 2.855543 9 H 2.809981 2.175016 3.484998 4.530515 1.092156 10 H 2.807967 2.176053 2.827670 4.217984 1.094425 11 H 3.499599 2.177089 2.766326 3.285694 1.092251 12 H 2.130222 1.093762 2.130902 2.851206 2.140165 13 H 2.578794 2.184354 1.086191 2.478907 3.456361 14 H 3.059758 2.196646 1.087684 2.507494 2.644064 6 7 8 9 10 6 H 0.000000 7 H 1.766981 0.000000 8 H 1.763617 1.769147 0.000000 9 H 2.583054 3.788165 3.229645 0.000000 10 H 3.101470 3.828278 2.677541 1.766424 0.000000 11 H 3.777247 4.335950 3.847780 1.765556 1.769401 12 H 2.488888 2.453348 3.058634 2.471825 3.060028 13 H 3.636341 2.419873 2.789021 4.311470 3.680852 14 H 4.001069 3.497735 2.962062 3.707245 2.541022 11 12 13 14 11 H 0.000000 12 H 2.501332 0.000000 13 H 3.821300 2.654376 0.000000 14 H 2.797571 3.021827 1.775578 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0392769 1.3407720 1.2047701 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 323.8887191591 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.81D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.002602 -0.005656 0.002294 Rot= 0.999998 -0.000989 0.001667 0.000788 Ang= -0.24 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04806304 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000789421 -0.002789090 0.001044876 2 6 0.000439995 0.003083944 -0.000459078 3 6 0.000906917 0.001080310 -0.002333438 4 35 -0.000786486 -0.001328339 0.001923188 5 6 0.000090378 0.000004198 0.000084858 6 1 -0.000048787 -0.000002430 0.000004880 7 1 -0.000006371 -0.000038320 0.000061729 8 1 0.000004708 0.000007204 0.000009771 9 1 -0.000009035 -0.000012637 -0.000045353 10 1 -0.000038859 -0.000005541 -0.000026226 11 1 0.000045264 0.000014146 -0.000083559 12 1 0.000073226 -0.000059950 -0.000033107 13 1 0.000145204 0.000001698 -0.000042383 14 1 -0.000026732 0.000044805 -0.000106157 ------------------------------------------------------------------- Cartesian Forces: Max 0.003083944 RMS 0.000886529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003177346 RMS 0.000655719 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 42 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.39D-04 DEPred=-2.42D-04 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 1.0163D+00 4.6207D-01 Trust test= 9.85D-01 RLast= 1.54D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00277 0.00327 0.01517 0.03844 0.04150 Eigenvalues --- 0.04512 0.04714 0.04840 0.05135 0.05352 Eigenvalues --- 0.05517 0.11310 0.12088 0.12784 0.12923 Eigenvalues --- 0.13162 0.14374 0.15048 0.15565 0.17335 Eigenvalues --- 0.17637 0.18758 0.20102 0.27086 0.28194 Eigenvalues --- 0.30601 0.33812 0.33920 0.34063 0.34282 Eigenvalues --- 0.34513 0.34568 0.34835 0.34922 0.35338 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.60362733D-07 EMin= 2.76794742D-03 Quartic linear search produced a step of 0.00675. Iteration 1 RMS(Cart)= 0.00060891 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000049 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90238 0.00004 0.00000 0.00018 0.00018 2.90256 R2 2.06430 0.00004 -0.00000 0.00013 0.00013 2.06443 R3 2.06428 -0.00006 0.00000 -0.00020 -0.00020 2.06408 R4 2.06856 -0.00001 -0.00000 -0.00001 -0.00001 2.06855 R5 2.89049 0.00009 -0.00002 0.00035 0.00032 2.89081 R6 2.89151 -0.00010 0.00000 -0.00045 -0.00045 2.89106 R7 2.06691 -0.00007 0.00000 -0.00018 -0.00018 2.06673 R8 3.76363 -0.00001 -0.00000 -0.00019 -0.00019 3.76344 R9 2.05260 0.00013 -0.00000 0.00037 0.00036 2.05297 R10 2.05543 -0.00009 0.00000 -0.00024 -0.00024 2.05519 R11 2.06388 0.00002 -0.00000 0.00005 0.00005 2.06393 R12 2.06816 0.00000 0.00000 -0.00000 -0.00000 2.06816 R13 2.06406 -0.00007 -0.00000 -0.00019 -0.00019 2.06387 A1 1.92802 -0.00001 -0.00000 -0.00014 -0.00015 1.92788 A2 1.94139 -0.00003 0.00001 -0.00017 -0.00016 1.94123 A3 1.94694 -0.00001 -0.00000 -0.00005 -0.00005 1.94688 A4 1.88415 0.00003 -0.00000 0.00041 0.00040 1.88455 A5 1.87609 0.00001 -0.00000 -0.00000 -0.00000 1.87609 A6 1.88468 0.00001 0.00000 -0.00001 -0.00001 1.88467 A7 1.91424 0.00044 -0.00007 0.00040 0.00033 1.91456 A8 1.96249 -0.00132 0.00017 0.00010 0.00027 1.96276 A9 1.86760 0.00097 -0.00012 -0.00031 -0.00043 1.86717 A10 1.95190 0.00004 0.00001 0.00001 0.00001 1.95191 A11 1.87581 -0.00004 0.00000 -0.00067 -0.00067 1.87514 A12 1.88759 0.00001 0.00001 0.00041 0.00042 1.88802 A13 1.97076 0.00004 -0.00001 0.00025 0.00024 1.97100 A14 1.95711 0.00075 -0.00009 0.00060 0.00050 1.95762 A15 1.97303 -0.00070 0.00008 -0.00045 -0.00037 1.97266 A16 1.80370 0.00113 -0.00015 -0.00042 -0.00057 1.80313 A17 1.83655 -0.00112 0.00016 0.00051 0.00067 1.83722 A18 1.91162 -0.00004 0.00001 -0.00051 -0.00050 1.91112 A19 1.93695 -0.00003 -0.00000 -0.00021 -0.00021 1.93674 A20 1.93601 0.00004 -0.00000 0.00022 0.00021 1.93622 A21 1.93974 -0.00009 0.00001 -0.00051 -0.00050 1.93924 A22 1.88098 -0.00002 0.00000 -0.00028 -0.00028 1.88070 A23 1.88236 0.00006 -0.00000 0.00042 0.00042 1.88278 A24 1.88549 0.00004 -0.00000 0.00039 0.00039 1.88588 D1 -3.13838 -0.00044 0.00004 0.00093 0.00098 -3.13741 D2 0.96129 0.00015 -0.00003 0.00055 0.00052 0.96181 D3 -1.10878 0.00028 -0.00006 0.00018 0.00012 -1.10866 D4 -1.04630 -0.00042 0.00004 0.00124 0.00128 -1.04501 D5 3.05338 0.00017 -0.00003 0.00086 0.00082 3.05420 D6 0.98331 0.00030 -0.00006 0.00049 0.00043 0.98374 D7 1.05921 -0.00044 0.00005 0.00107 0.00112 1.06033 D8 -1.12430 0.00015 -0.00003 0.00069 0.00066 -1.12364 D9 3.08882 0.00028 -0.00006 0.00032 0.00026 3.08908 D10 2.57611 0.00318 0.00000 0.00000 -0.00000 2.57611 D11 0.54696 0.00122 0.00026 -0.00003 0.00023 0.54718 D12 -1.62451 0.00123 0.00026 0.00052 0.00078 -1.62372 D13 -1.51747 0.00181 0.00017 0.00044 0.00060 -1.51687 D14 2.73656 -0.00015 0.00043 0.00040 0.00083 2.73739 D15 0.56510 -0.00014 0.00042 0.00096 0.00138 0.56648 D16 0.55169 0.00182 0.00018 0.00053 0.00071 0.55240 D17 -1.47746 -0.00014 0.00044 0.00049 0.00093 -1.47652 D18 2.63426 -0.00013 0.00044 0.00105 0.00149 2.63575 D19 -1.04766 -0.00027 0.00003 -0.00032 -0.00029 -1.04794 D20 1.04282 -0.00029 0.00003 -0.00067 -0.00064 1.04218 D21 3.14084 -0.00027 0.00003 -0.00037 -0.00034 3.14050 D22 3.07278 0.00013 -0.00001 -0.00093 -0.00093 3.07185 D23 -1.11993 0.00011 -0.00001 -0.00128 -0.00128 -1.12121 D24 0.97809 0.00013 -0.00001 -0.00098 -0.00099 0.97710 D25 1.01063 0.00015 -0.00002 -0.00037 -0.00039 1.01024 D26 3.10111 0.00013 -0.00002 -0.00072 -0.00074 3.10037 D27 -1.08406 0.00015 -0.00002 -0.00042 -0.00044 -1.08450 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.001803 0.001800 NO RMS Displacement 0.000609 0.001200 YES Predicted change in Energy=-3.732176D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076636 -0.503627 -0.118738 2 6 0 0.109076 0.028462 1.310108 3 6 0 1.554708 -0.192751 1.758829 4 35 0 2.209432 1.225666 2.993983 5 6 0 -0.891727 -0.579324 2.294760 6 1 0 -1.104786 -0.347931 -0.453567 7 1 0 0.587237 0.006653 -0.820114 8 1 0 0.129718 -1.576993 -0.178027 9 1 0 -1.918253 -0.352871 1.998403 10 1 0 -0.788499 -1.668114 2.335264 11 1 0 -0.739529 -0.187196 3.302661 12 1 0 -0.061151 1.108180 1.273511 13 1 0 2.253623 -0.143580 0.928571 14 1 0 1.694896 -1.127667 2.296472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535971 0.000000 3 C 2.506628 1.529751 0.000000 4 Br 4.231500 2.946222 1.991526 0.000000 5 C 2.548543 1.529885 2.534109 3.655692 0.000000 6 H 1.092448 2.173863 3.462901 5.034466 2.766268 7 H 1.092264 2.183336 2.761649 4.320283 3.497590 8 H 1.094629 2.189168 2.774551 4.716116 2.855410 9 H 2.810083 2.174679 3.484895 4.529982 1.092183 10 H 2.808007 2.175996 2.828355 4.218467 1.094423 11 H 3.499361 2.176444 2.765316 3.284484 1.092151 12 H 2.129910 1.093667 2.130483 2.851205 2.140205 13 H 2.580038 2.185006 1.086383 2.478450 3.456816 14 H 3.059573 2.196445 1.087557 2.507877 2.644107 6 7 8 9 10 6 H 0.000000 7 H 1.767208 0.000000 8 H 1.763665 1.769049 0.000000 9 H 2.583392 3.788241 3.229475 0.000000 10 H 3.101693 3.828041 2.677323 1.766263 0.000000 11 H 3.777367 4.335338 3.847378 1.765765 1.769569 12 H 2.488420 2.452964 3.058357 2.471633 3.060093 13 H 3.637441 2.420188 2.791094 4.311948 3.682051 14 H 4.001115 3.496669 2.962231 3.707290 2.541817 11 12 13 14 11 H 0.000000 12 H 2.501129 0.000000 13 H 3.820624 2.654066 0.000000 14 H 2.797021 3.021450 1.775319 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0401131 1.3406538 1.2046785 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 323.8867249394 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.81D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000006 -0.000005 0.000210 Rot= 1.000000 -0.000017 0.000044 -0.000069 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04806343 A.U. after 7 cycles NFock= 7 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000811470 -0.002844219 0.001157080 2 6 0.000646076 0.003137581 -0.000583674 3 6 0.000947863 0.001053469 -0.002544741 4 35 -0.000813659 -0.001336530 0.001956261 5 6 0.000021423 -0.000004027 0.000029511 6 1 0.000003166 0.000001601 0.000002657 7 1 0.000002057 -0.000003350 0.000002894 8 1 0.000004358 0.000001423 0.000003673 9 1 -0.000003954 -0.000000183 -0.000004695 10 1 -0.000005737 -0.000000823 -0.000005998 11 1 -0.000001885 0.000000699 -0.000009131 12 1 0.000002707 0.000001420 -0.000001138 13 1 0.000005257 -0.000004590 -0.000001489 14 1 0.000003799 -0.000002470 -0.000001211 ------------------------------------------------------------------- Cartesian Forces: Max 0.003137581 RMS 0.000918725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003200240 RMS 0.000658985 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 42 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.90D-07 DEPred=-3.73D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 4.67D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00277 0.00323 0.01539 0.03842 0.04139 Eigenvalues --- 0.04502 0.04716 0.04808 0.05047 0.05361 Eigenvalues --- 0.05517 0.11283 0.12088 0.12689 0.12832 Eigenvalues --- 0.13117 0.14385 0.15029 0.15565 0.17318 Eigenvalues --- 0.17734 0.18577 0.20124 0.27086 0.28213 Eigenvalues --- 0.30617 0.33827 0.33920 0.34066 0.34284 Eigenvalues --- 0.34355 0.34587 0.34836 0.34972 0.35486 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.28029188D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06734 -0.06734 Iteration 1 RMS(Cart)= 0.00008235 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90256 -0.00000 0.00001 -0.00003 -0.00002 2.90255 R2 2.06443 -0.00000 0.00001 -0.00002 -0.00001 2.06442 R3 2.06408 -0.00000 -0.00001 0.00001 -0.00001 2.06407 R4 2.06855 -0.00000 -0.00000 0.00000 -0.00000 2.06855 R5 2.89081 0.00000 0.00002 0.00000 0.00002 2.89083 R6 2.89106 0.00000 -0.00003 0.00005 0.00002 2.89108 R7 2.06673 0.00000 -0.00001 0.00001 -0.00000 2.06673 R8 3.76344 -0.00001 -0.00001 -0.00003 -0.00005 3.76339 R9 2.05297 0.00000 0.00002 -0.00001 0.00002 2.05299 R10 2.05519 0.00000 -0.00002 0.00002 0.00000 2.05519 R11 2.06393 0.00001 0.00000 0.00002 0.00002 2.06395 R12 2.06816 0.00000 -0.00000 -0.00000 -0.00000 2.06816 R13 2.06387 -0.00001 -0.00001 -0.00002 -0.00003 2.06383 A1 1.92788 -0.00000 -0.00001 0.00001 0.00000 1.92788 A2 1.94123 -0.00000 -0.00001 -0.00000 -0.00001 1.94122 A3 1.94688 -0.00001 -0.00000 -0.00004 -0.00004 1.94684 A4 1.88455 0.00000 0.00003 0.00001 0.00004 1.88459 A5 1.87609 0.00000 -0.00000 0.00005 0.00005 1.87614 A6 1.88467 0.00000 -0.00000 -0.00003 -0.00003 1.88464 A7 1.91456 0.00038 0.00002 0.00003 0.00005 1.91462 A8 1.96276 -0.00131 0.00002 -0.00001 0.00001 1.96277 A9 1.86717 0.00100 -0.00003 0.00005 0.00002 1.86719 A10 1.95191 0.00005 0.00000 -0.00010 -0.00010 1.95181 A11 1.87514 -0.00000 -0.00004 0.00003 -0.00001 1.87513 A12 1.88802 -0.00003 0.00003 0.00000 0.00003 1.88805 A13 1.97100 -0.00001 0.00002 -0.00001 0.00000 1.97101 A14 1.95762 0.00065 0.00003 0.00000 0.00003 1.95765 A15 1.97266 -0.00064 -0.00002 0.00002 0.00000 1.97266 A16 1.80313 0.00121 -0.00004 0.00006 0.00002 1.80315 A17 1.83722 -0.00116 0.00004 -0.00004 0.00001 1.83723 A18 1.91112 0.00000 -0.00003 -0.00003 -0.00006 1.91105 A19 1.93674 -0.00000 -0.00001 -0.00003 -0.00004 1.93670 A20 1.93622 0.00000 0.00001 -0.00002 -0.00000 1.93622 A21 1.93924 -0.00000 -0.00003 0.00005 0.00001 1.93925 A22 1.88070 -0.00000 -0.00002 -0.00004 -0.00006 1.88064 A23 1.88278 0.00000 0.00003 -0.00001 0.00002 1.88279 A24 1.88588 0.00000 0.00003 0.00005 0.00008 1.88596 D1 -3.13741 -0.00045 0.00007 0.00002 0.00009 -3.13732 D2 0.96181 0.00015 0.00004 0.00014 0.00017 0.96198 D3 -1.10866 0.00030 0.00001 0.00010 0.00011 -1.10854 D4 -1.04501 -0.00044 0.00009 0.00004 0.00013 -1.04488 D5 3.05420 0.00015 0.00006 0.00016 0.00021 3.05441 D6 0.98374 0.00030 0.00003 0.00012 0.00015 0.98389 D7 1.06033 -0.00045 0.00008 -0.00002 0.00005 1.06039 D8 -1.12364 0.00015 0.00004 0.00009 0.00014 -1.12350 D9 3.08908 0.00030 0.00002 0.00006 0.00008 3.08916 D10 2.57611 0.00320 -0.00000 0.00000 0.00000 2.57611 D11 0.54718 0.00123 0.00002 -0.00006 -0.00005 0.54714 D12 -1.62372 0.00122 0.00005 -0.00004 0.00001 -1.62371 D13 -1.51687 0.00183 0.00004 -0.00006 -0.00002 -1.51689 D14 2.73739 -0.00014 0.00006 -0.00012 -0.00006 2.73732 D15 0.56648 -0.00016 0.00009 -0.00010 -0.00001 0.56647 D16 0.55240 0.00182 0.00005 -0.00009 -0.00004 0.55236 D17 -1.47652 -0.00015 0.00006 -0.00015 -0.00009 -1.47661 D18 2.63575 -0.00016 0.00010 -0.00013 -0.00003 2.63572 D19 -1.04794 -0.00029 -0.00002 -0.00007 -0.00009 -1.04804 D20 1.04218 -0.00030 -0.00004 -0.00016 -0.00020 1.04199 D21 3.14050 -0.00029 -0.00002 -0.00007 -0.00009 3.14040 D22 3.07185 0.00015 -0.00006 -0.00003 -0.00010 3.07175 D23 -1.12121 0.00015 -0.00009 -0.00011 -0.00020 -1.12141 D24 0.97710 0.00015 -0.00007 -0.00003 -0.00009 0.97701 D25 1.01024 0.00014 -0.00003 -0.00002 -0.00004 1.01020 D26 3.10037 0.00014 -0.00005 -0.00010 -0.00015 3.10022 D27 -1.08450 0.00014 -0.00003 -0.00001 -0.00004 -1.08455 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000243 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-5.082715D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0924 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0923 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5298 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5299 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0937 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9915 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0864 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0876 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0922 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0944 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0922 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.4591 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.2243 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.5481 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.9767 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.4919 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9835 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.6964 -DE/DX = 0.0004 ! ! A8 A(1,2,5) 112.4579 -DE/DX = -0.0013 ! ! A9 A(1,2,12) 106.9808 -DE/DX = 0.001 ! ! A10 A(3,2,5) 111.8364 -DE/DX = 0.0001 ! ! A11 A(3,2,12) 107.4376 -DE/DX = 0.0 ! ! A12 A(5,2,12) 108.1753 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.9301 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.1632 -DE/DX = 0.0006 ! ! A15 A(2,3,14) 113.0251 -DE/DX = -0.0006 ! ! A16 A(4,3,13) 103.3117 -DE/DX = 0.0012 ! ! A17 A(4,3,14) 105.265 -DE/DX = -0.0012 ! ! A18 A(13,3,14) 109.4989 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.9672 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.9374 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.1101 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.7562 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.8753 -DE/DX = 0.0 ! ! A24 A(10,5,11) 108.0529 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.7601 -DE/DX = -0.0004 ! ! D2 D(6,1,2,5) 55.1075 -DE/DX = 0.0001 ! ! D3 D(6,1,2,12) -63.5213 -DE/DX = 0.0003 ! ! D4 D(7,1,2,3) -59.8748 -DE/DX = -0.0004 ! ! D5 D(7,1,2,5) 174.9928 -DE/DX = 0.0002 ! ! D6 D(7,1,2,12) 56.364 -DE/DX = 0.0003 ! ! D7 D(8,1,2,3) 60.7525 -DE/DX = -0.0004 ! ! D8 D(8,1,2,5) -64.3798 -DE/DX = 0.0001 ! ! D9 D(8,1,2,12) 176.9914 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) 147.6002 -DE/DX = 0.0032 ! ! D11 D(1,2,3,13) 31.3514 -DE/DX = 0.0012 ! ! D12 D(1,2,3,14) -93.0326 -DE/DX = 0.0012 ! ! D13 D(5,2,3,4) -86.9103 -DE/DX = 0.0018 ! ! D14 D(5,2,3,13) 156.8409 -DE/DX = -0.0001 ! ! D15 D(5,2,3,14) 32.4569 -DE/DX = -0.0002 ! ! D16 D(12,2,3,4) 31.6502 -DE/DX = 0.0018 ! ! D17 D(12,2,3,13) -84.5986 -DE/DX = -0.0001 ! ! D18 D(12,2,3,14) 151.0174 -DE/DX = -0.0002 ! ! D19 D(1,2,5,9) -60.0427 -DE/DX = -0.0003 ! ! D20 D(1,2,5,10) 59.7128 -DE/DX = -0.0003 ! ! D21 D(1,2,5,11) 179.9372 -DE/DX = -0.0003 ! ! D22 D(3,2,5,9) 176.0038 -DE/DX = 0.0002 ! ! D23 D(3,2,5,10) -64.2407 -DE/DX = 0.0001 ! ! D24 D(3,2,5,11) 55.9837 -DE/DX = 0.0002 ! ! D25 D(12,2,5,9) 57.8826 -DE/DX = 0.0001 ! ! D26 D(12,2,5,10) 177.6381 -DE/DX = 0.0001 ! ! D27 D(12,2,5,11) -62.1375 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00829589 RMS(Int)= 0.00624108 Iteration 2 RMS(Cart)= 0.00006912 RMS(Int)= 0.00624084 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00624084 Iteration 1 RMS(Cart)= 0.00522983 RMS(Int)= 0.00394068 Iteration 2 RMS(Cart)= 0.00329905 RMS(Int)= 0.00437520 Iteration 3 RMS(Cart)= 0.00208171 RMS(Int)= 0.00501466 Iteration 4 RMS(Cart)= 0.00131381 RMS(Int)= 0.00551563 Iteration 5 RMS(Cart)= 0.00082928 RMS(Int)= 0.00586042 Iteration 6 RMS(Cart)= 0.00052348 RMS(Int)= 0.00608743 Iteration 7 RMS(Cart)= 0.00033046 RMS(Int)= 0.00623403 Iteration 8 RMS(Cart)= 0.00020862 RMS(Int)= 0.00632780 Iteration 9 RMS(Cart)= 0.00013170 RMS(Int)= 0.00638746 Iteration 10 RMS(Cart)= 0.00008315 RMS(Int)= 0.00642530 Iteration 11 RMS(Cart)= 0.00005249 RMS(Int)= 0.00644926 Iteration 12 RMS(Cart)= 0.00003314 RMS(Int)= 0.00646441 Iteration 13 RMS(Cart)= 0.00002092 RMS(Int)= 0.00647399 Iteration 14 RMS(Cart)= 0.00001321 RMS(Int)= 0.00648005 Iteration 15 RMS(Cart)= 0.00000834 RMS(Int)= 0.00648387 Iteration 16 RMS(Cart)= 0.00000526 RMS(Int)= 0.00648628 Iteration 17 RMS(Cart)= 0.00000332 RMS(Int)= 0.00648781 Iteration 18 RMS(Cart)= 0.00000210 RMS(Int)= 0.00648877 Iteration 19 RMS(Cart)= 0.00000132 RMS(Int)= 0.00648938 Iteration 20 RMS(Cart)= 0.00000084 RMS(Int)= 0.00648976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087662 -0.513048 -0.114116 2 6 0 0.117636 0.042221 1.303207 3 6 0 1.563721 -0.179005 1.750507 4 35 0 2.194558 1.196829 3.045009 5 6 0 -0.883228 -0.573136 2.283101 6 1 0 -1.120155 -0.362070 -0.437548 7 1 0 0.566999 -0.014841 -0.832647 8 1 0 0.117314 -1.587404 -0.158558 9 1 0 -1.909866 -0.348719 1.985546 10 1 0 -0.776588 -1.661761 2.318983 11 1 0 -0.734428 -0.184937 3.293012 12 1 0 -0.054604 1.121832 1.273464 13 1 0 2.272581 -0.128672 0.928772 14 1 0 1.691833 -1.118382 2.283384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535993 0.000000 3 C 2.513059 1.529764 0.000000 4 Br 4.255852 2.946285 1.991635 0.000000 5 C 2.526496 1.529897 2.535065 3.631260 0.000000 6 H 1.092449 2.173892 3.467605 5.054275 2.739090 7 H 1.092282 2.183359 2.773642 4.376449 3.481772 8 H 1.094638 2.189163 2.778527 4.725436 2.826928 9 H 2.784961 2.174669 3.485663 4.511926 1.092194 10 H 2.777432 2.176004 2.828211 4.186450 1.094424 11 H 3.483458 2.176451 2.767823 3.248037 1.092136 12 H 2.144598 1.093669 2.130427 2.864040 2.139837 13 H 2.608852 2.193899 1.086400 2.498300 3.462786 14 H 3.046480 2.187656 1.087566 2.488575 2.632154 6 7 8 9 10 6 H 0.000000 7 H 1.767247 0.000000 8 H 1.763692 1.769059 0.000000 9 H 2.548569 3.766769 3.200153 0.000000 10 H 3.066871 3.801361 2.634920 1.766232 0.000000 11 H 3.754629 4.329400 3.821742 1.765771 1.769610 12 H 2.502983 2.472674 3.069235 2.472160 3.059863 13 H 3.664964 2.454498 2.820525 4.319497 3.685171 14 H 3.985318 3.491805 2.943158 3.695040 2.527772 11 12 13 14 11 H 0.000000 12 H 2.499676 0.000000 13 H 3.825559 2.664275 0.000000 14 H 2.788801 3.014720 1.775322 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1684732 1.3370776 1.2029053 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 324.0202381325 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.59D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.020765 0.028557 0.016418 Rot= 0.999974 -0.005839 0.004201 0.001017 Ang= -0.83 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) = -2732.04836226 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001271423 -0.000431786 0.000025813 2 6 -0.000837257 0.000968470 -0.000436555 3 6 -0.000773848 -0.001615529 0.000471575 4 35 -0.000466976 -0.000497828 0.000309294 5 6 0.000472432 0.000915523 0.002256072 6 1 0.000134737 0.000093174 0.000115617 7 1 -0.000000993 -0.000171899 -0.000473015 8 1 0.000073965 0.000178558 0.000325031 9 1 0.000123665 0.000090640 -0.000062712 10 1 0.000097369 0.000069952 -0.000077761 11 1 -0.000267620 -0.000168267 0.000225137 12 1 -0.000231790 -0.000141434 -0.001527000 13 1 -0.000020028 0.001571102 0.000133210 14 1 0.000424921 -0.000860676 -0.001284705 ------------------------------------------------------------------- Cartesian Forces: Max 0.002256072 RMS 0.000721701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001995759 RMS 0.000602748 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 43 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00277 0.00323 0.01538 0.03847 0.04137 Eigenvalues --- 0.04508 0.04714 0.04808 0.05044 0.05362 Eigenvalues --- 0.05521 0.11295 0.12089 0.12692 0.12844 Eigenvalues --- 0.13134 0.14373 0.15036 0.15563 0.17308 Eigenvalues --- 0.17729 0.18568 0.20082 0.27094 0.28199 Eigenvalues --- 0.30617 0.33827 0.33921 0.34065 0.34284 Eigenvalues --- 0.34354 0.34587 0.34836 0.34972 0.35486 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.57379238D-04 EMin= 2.76762555D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02179224 RMS(Int)= 0.00039972 Iteration 2 RMS(Cart)= 0.00038144 RMS(Int)= 0.00006661 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00006661 Iteration 1 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90261 -0.00007 0.00000 0.00030 0.00030 2.90291 R2 2.06443 -0.00015 0.00000 -0.00015 -0.00015 2.06428 R3 2.06411 0.00023 0.00000 -0.00001 -0.00001 2.06411 R4 2.06857 -0.00017 0.00000 -0.00008 -0.00008 2.06849 R5 2.89083 -0.00070 0.00000 -0.00308 -0.00308 2.88776 R6 2.89109 0.00086 0.00000 -0.00009 -0.00009 2.89100 R7 2.06673 -0.00006 0.00000 0.00051 0.00051 2.06725 R8 3.76364 -0.00029 0.00000 -0.00056 -0.00056 3.76308 R9 2.05300 -0.00004 0.00000 0.00011 0.00011 2.05311 R10 2.05520 0.00016 0.00000 0.00039 0.00039 2.05559 R11 2.06395 -0.00008 0.00000 0.00006 0.00006 2.06401 R12 2.06816 -0.00006 0.00000 0.00003 0.00003 2.06819 R13 2.06384 0.00011 0.00000 -0.00040 -0.00040 2.06343 A1 1.92789 -0.00019 0.00000 -0.00038 -0.00038 1.92751 A2 1.94122 0.00077 0.00000 0.00085 0.00085 1.94207 A3 1.94684 -0.00059 0.00000 -0.00058 -0.00058 1.94626 A4 1.88459 -0.00019 0.00000 -0.00001 -0.00001 1.88458 A5 1.87612 0.00028 0.00000 0.00027 0.00027 1.87639 A6 1.88465 -0.00008 0.00000 -0.00015 -0.00015 1.88450 A7 1.92184 -0.00138 0.00000 -0.01001 -0.01015 1.91169 A8 1.93710 0.00200 0.00000 0.02408 0.02413 1.96123 A9 1.88674 -0.00031 0.00000 -0.01739 -0.01748 1.86926 A10 1.95301 -0.00093 0.00000 0.00004 0.00007 1.95307 A11 1.87505 0.00107 0.00000 0.00007 -0.00007 1.87498 A12 1.88750 -0.00046 0.00000 0.00191 0.00201 1.88952 A13 1.97096 -0.00045 0.00000 -0.00078 -0.00099 1.96997 A14 1.97026 -0.00029 0.00000 -0.01301 -0.01309 1.95717 A15 1.96008 0.00033 0.00000 0.01161 0.01155 1.97164 A16 1.82653 0.00021 0.00000 -0.02127 -0.02148 1.80504 A17 1.81409 0.00021 0.00000 0.02349 0.02332 1.83741 A18 1.91109 0.00003 0.00000 0.00067 0.00073 1.91182 A19 1.93670 -0.00027 0.00000 -0.00056 -0.00056 1.93614 A20 1.93622 -0.00025 0.00000 -0.00055 -0.00055 1.93567 A21 1.93925 0.00062 0.00000 0.00068 0.00068 1.93993 A22 1.88064 0.00017 0.00000 -0.00022 -0.00022 1.88042 A23 1.88279 -0.00014 0.00000 0.00028 0.00028 1.88308 A24 1.88596 -0.00014 0.00000 0.00039 0.00039 1.88635 D1 3.13707 -0.00045 0.00000 0.00803 0.00796 -3.13815 D2 0.96475 0.00031 0.00000 -0.00189 -0.00192 0.96283 D3 -1.10254 -0.00010 0.00000 -0.00750 -0.00740 -1.10993 D4 -1.05367 -0.00032 0.00000 0.00833 0.00826 -1.04542 D5 3.05719 0.00045 0.00000 -0.00159 -0.00163 3.05556 D6 0.98990 0.00003 0.00000 -0.00720 -0.00710 0.98280 D7 1.05161 -0.00030 0.00000 0.00832 0.00825 1.05986 D8 -1.12072 0.00046 0.00000 -0.00159 -0.00163 -1.12234 D9 3.09518 0.00005 0.00000 -0.00721 -0.00710 3.08808 D10 2.63893 0.00030 0.00000 0.00000 0.00001 2.63894 D11 0.57125 0.00056 0.00000 0.03738 0.03731 0.60857 D12 -1.59970 0.00049 0.00000 0.03750 0.03756 -1.56213 D13 -1.48112 0.00122 0.00000 0.02382 0.02379 -1.45733 D14 2.73438 0.00148 0.00000 0.06120 0.06110 2.79548 D15 0.56343 0.00141 0.00000 0.06132 0.06135 0.62479 D16 0.58810 0.00080 0.00000 0.02622 0.02625 0.61435 D17 -1.47958 0.00106 0.00000 0.06360 0.06355 -1.41603 D18 2.63265 0.00099 0.00000 0.06372 0.06380 2.69646 D19 -1.05384 -0.00044 0.00000 0.00364 0.00364 -1.05020 D20 1.03618 -0.00057 0.00000 0.00263 0.00263 1.03881 D21 3.13460 -0.00050 0.00000 0.00321 0.00321 3.13781 D22 3.07479 0.00055 0.00000 -0.00108 -0.00113 3.07366 D23 -1.11837 0.00042 0.00000 -0.00209 -0.00214 -1.12052 D24 0.98005 0.00049 0.00000 -0.00152 -0.00157 0.97848 D25 1.01298 0.00006 0.00000 -0.00240 -0.00235 1.01063 D26 3.10300 -0.00007 0.00000 -0.00341 -0.00336 3.09964 D27 -1.08176 0.00001 0.00000 -0.00284 -0.00279 -1.08455 Item Value Threshold Converged? Maximum Force 0.002119 0.000450 NO RMS Force 0.000604 0.000300 NO Maximum Displacement 0.077079 0.001800 NO RMS Displacement 0.021778 0.001200 NO Predicted change in Energy=-2.337501D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078480 -0.516428 -0.117303 2 6 0 0.110670 0.031980 1.305101 3 6 0 1.556297 -0.187401 1.749204 4 35 0 2.180922 1.180402 3.054723 5 6 0 -0.888225 -0.566316 2.297419 6 1 0 -1.107309 -0.363911 -0.451247 7 1 0 0.583993 -0.015297 -0.826578 8 1 0 0.127107 -1.590530 -0.164010 9 1 0 -1.915102 -0.341451 2.000918 10 1 0 -0.785964 -1.654881 2.346109 11 1 0 -0.733725 -0.166189 3.301571 12 1 0 -0.057472 1.111917 1.258491 13 1 0 2.257311 -0.088108 0.925121 14 1 0 1.708086 -1.144882 2.242596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536152 0.000000 3 C 2.502919 1.528134 0.000000 4 Br 4.248044 2.943806 1.991337 0.000000 5 C 2.547364 1.529852 2.533733 3.611675 0.000000 6 H 1.092368 2.173697 3.459470 5.048682 2.764802 7 H 1.092279 2.184107 2.758558 4.363986 3.497200 8 H 1.094597 2.188857 2.769791 4.717676 2.852813 9 H 2.809032 2.174250 3.483921 4.494881 1.092225 10 H 2.804462 2.175581 2.827717 4.164538 1.094441 11 H 3.498673 2.176733 2.766676 3.220157 1.091922 12 H 2.131844 1.093941 2.129149 2.870809 2.141492 13 H 2.593458 2.183317 1.086458 2.479951 3.465008 14 H 3.025871 2.194456 1.087770 2.508001 2.660558 6 7 8 9 10 6 H 0.000000 7 H 1.767175 0.000000 8 H 1.763769 1.768927 0.000000 9 H 2.581888 3.787688 3.227650 0.000000 10 H 3.097590 3.825044 2.671804 1.766128 0.000000 11 H 3.776546 4.335984 3.844480 1.765805 1.769701 12 H 2.490668 2.455524 3.059542 2.472704 3.060847 13 H 3.645699 2.423581 2.825110 4.316312 3.706145 14 H 3.974060 3.458232 2.913734 3.719059 2.547764 11 12 13 14 11 H 0.000000 12 H 2.503007 0.000000 13 H 3.820982 2.628576 0.000000 14 H 2.835791 3.029652 1.775995 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0987970 1.3466945 1.2079462 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 324.3202767930 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.67D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.002739 -0.005215 0.002007 Rot= 0.999998 -0.001040 0.001571 0.000850 Ang= -0.24 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04859286 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000677269 -0.002654066 0.001135855 2 6 0.000602993 0.002828683 -0.000474700 3 6 0.000872995 0.001119043 -0.002271807 4 35 -0.000703796 -0.001325888 0.001757228 5 6 -0.000083570 0.000016469 -0.000112123 6 1 -0.000020678 -0.000004644 -0.000012191 7 1 -0.000009999 0.000008465 -0.000006124 8 1 -0.000026378 -0.000001700 -0.000006505 9 1 0.000013595 -0.000002965 0.000007784 10 1 0.000017320 0.000000407 0.000022002 11 1 0.000015883 -0.000001163 0.000012126 12 1 0.000000369 -0.000018385 -0.000020742 13 1 0.000007254 0.000021337 0.000006999 14 1 -0.000008720 0.000014408 -0.000037801 ------------------------------------------------------------------- Cartesian Forces: Max 0.002828683 RMS 0.000844109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002968830 RMS 0.000611824 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 43 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.31D-04 DEPred=-2.34D-04 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 1.0163D+00 4.4913D-01 Trust test= 9.87D-01 RLast= 1.50D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00277 0.00323 0.01556 0.03837 0.04140 Eigenvalues --- 0.04501 0.04723 0.04809 0.05046 0.05365 Eigenvalues --- 0.05516 0.11281 0.12088 0.12692 0.12835 Eigenvalues --- 0.13128 0.14385 0.15030 0.15566 0.17319 Eigenvalues --- 0.17744 0.18602 0.20142 0.27110 0.28211 Eigenvalues --- 0.30624 0.33826 0.33921 0.34066 0.34284 Eigenvalues --- 0.34353 0.34587 0.34836 0.34973 0.35492 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.81110139D-07 EMin= 2.76826893D-03 Quartic linear search produced a step of 0.00704. Iteration 1 RMS(Cart)= 0.00061444 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000048 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90291 0.00001 0.00000 0.00012 0.00012 2.90303 R2 2.06428 0.00002 -0.00000 0.00007 0.00007 2.06435 R3 2.06411 0.00000 -0.00000 0.00000 0.00000 2.06411 R4 2.06849 -0.00000 -0.00000 -0.00001 -0.00001 2.06847 R5 2.88776 0.00002 -0.00002 0.00001 -0.00002 2.88774 R6 2.89100 -0.00003 -0.00000 -0.00019 -0.00019 2.89081 R7 2.06725 -0.00002 0.00000 -0.00002 -0.00002 2.06723 R8 3.76308 0.00002 -0.00000 0.00003 0.00002 3.76310 R9 2.05311 0.00000 0.00000 -0.00002 -0.00002 2.05309 R10 2.05559 -0.00003 0.00000 -0.00005 -0.00005 2.05554 R11 2.06401 -0.00002 0.00000 -0.00007 -0.00007 2.06394 R12 2.06819 0.00000 0.00000 0.00001 0.00001 2.06821 R13 2.06343 0.00001 -0.00000 0.00006 0.00006 2.06349 A1 1.92751 0.00000 -0.00000 -0.00003 -0.00003 1.92748 A2 1.94207 0.00000 0.00001 0.00006 0.00007 1.94214 A3 1.94626 0.00002 -0.00000 0.00013 0.00013 1.94638 A4 1.88458 -0.00001 -0.00000 -0.00013 -0.00013 1.88445 A5 1.87639 -0.00002 0.00000 -0.00022 -0.00022 1.87617 A6 1.88450 0.00000 -0.00000 0.00017 0.00017 1.88466 A7 1.91169 0.00030 -0.00007 -0.00026 -0.00033 1.91136 A8 1.96123 -0.00126 0.00017 -0.00032 -0.00015 1.96108 A9 1.86926 0.00095 -0.00012 -0.00015 -0.00027 1.86899 A10 1.95307 0.00014 0.00000 0.00061 0.00061 1.95368 A11 1.87498 -0.00001 -0.00000 0.00000 -0.00000 1.87498 A12 1.88952 -0.00004 0.00001 0.00010 0.00011 1.88963 A13 1.96997 0.00007 -0.00001 0.00045 0.00044 1.97041 A14 1.95717 0.00059 -0.00009 -0.00015 -0.00024 1.95694 A15 1.97164 -0.00062 0.00008 -0.00008 -0.00000 1.97164 A16 1.80504 0.00108 -0.00015 -0.00028 -0.00043 1.80461 A17 1.83741 -0.00109 0.00016 0.00014 0.00030 1.83771 A18 1.91182 0.00001 0.00001 -0.00008 -0.00008 1.91174 A19 1.93614 0.00001 -0.00000 0.00008 0.00008 1.93622 A20 1.93567 0.00000 -0.00000 0.00002 0.00001 1.93568 A21 1.93993 -0.00002 0.00000 -0.00009 -0.00008 1.93984 A22 1.88042 0.00001 -0.00000 0.00018 0.00018 1.88060 A23 1.88308 0.00001 0.00000 0.00006 0.00006 1.88314 A24 1.88635 -0.00001 0.00000 -0.00025 -0.00025 1.88610 D1 -3.13815 -0.00039 0.00006 0.00047 0.00052 -3.13763 D2 0.96283 0.00011 -0.00001 0.00010 0.00009 0.96291 D3 -1.10993 0.00028 -0.00005 0.00026 0.00021 -1.10973 D4 -1.04542 -0.00039 0.00006 0.00033 0.00039 -1.04503 D5 3.05556 0.00010 -0.00001 -0.00004 -0.00005 3.05552 D6 0.98280 0.00027 -0.00005 0.00012 0.00007 0.98287 D7 1.05986 -0.00038 0.00006 0.00068 0.00074 1.06060 D8 -1.12234 0.00012 -0.00001 0.00031 0.00030 -1.12205 D9 3.08808 0.00029 -0.00005 0.00047 0.00042 3.08850 D10 2.63894 0.00297 0.00000 0.00000 -0.00000 2.63894 D11 0.60857 0.00115 0.00026 0.00016 0.00042 0.60898 D12 -1.56213 0.00116 0.00026 0.00044 0.00071 -1.56142 D13 -1.45733 0.00167 0.00017 -0.00017 -0.00000 -1.45733 D14 2.79548 -0.00015 0.00043 -0.00002 0.00041 2.79590 D15 0.62479 -0.00014 0.00043 0.00027 0.00071 0.62549 D16 0.61435 0.00169 0.00018 0.00031 0.00049 0.61484 D17 -1.41603 -0.00012 0.00045 0.00046 0.00091 -1.41512 D18 2.69646 -0.00012 0.00045 0.00075 0.00120 2.69766 D19 -1.05020 -0.00028 0.00003 0.00081 0.00083 -1.04937 D20 1.03881 -0.00027 0.00002 0.00110 0.00112 1.03993 D21 3.13781 -0.00029 0.00002 0.00074 0.00076 3.13856 D22 3.07366 0.00016 -0.00001 0.00092 0.00091 3.07457 D23 -1.12052 0.00018 -0.00002 0.00122 0.00120 -1.11931 D24 0.97848 0.00016 -0.00001 0.00085 0.00084 0.97932 D25 1.01063 0.00012 -0.00002 0.00050 0.00048 1.01111 D26 3.09964 0.00013 -0.00002 0.00079 0.00077 3.10041 D27 -1.08455 0.00011 -0.00002 0.00043 0.00041 -1.08414 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002002 0.001800 NO RMS Displacement 0.000614 0.001200 YES Predicted change in Energy=-1.408874D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078340 -0.516470 -0.117034 2 6 0 0.110614 0.031931 1.305468 3 6 0 1.556375 -0.187311 1.749176 4 35 0 2.181931 1.180014 3.054768 5 6 0 -0.888593 -0.566313 2.297350 6 1 0 -1.107102 -0.363706 -0.451198 7 1 0 0.584285 -0.015440 -0.826240 8 1 0 0.126780 -1.590652 -0.163775 9 1 0 -1.915373 -0.342067 2.000174 10 1 0 -0.785712 -1.654791 2.346812 11 1 0 -0.734784 -0.165669 3.301434 12 1 0 -0.057536 1.111843 1.258562 13 1 0 2.257003 -0.087348 0.924859 14 1 0 1.708562 -1.145116 2.241759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536216 0.000000 3 C 2.502674 1.528125 0.000000 4 Br 4.248201 2.944232 1.991348 0.000000 5 C 2.547203 1.529752 2.534167 3.612681 0.000000 6 H 1.092407 2.173761 3.459317 5.049021 2.764654 7 H 1.092281 2.184214 2.758128 4.363922 3.497091 8 H 1.094590 2.188998 2.769926 4.717971 2.852610 9 H 2.808501 2.174193 3.484248 4.496310 1.092189 10 H 2.804762 2.175507 2.827727 4.164641 1.094448 11 H 3.498557 2.176609 2.767559 3.221636 1.091952 12 H 2.131689 1.093931 2.129134 2.871623 2.141482 13 H 2.592974 2.183134 1.086449 2.479588 3.465244 14 H 3.025247 2.194428 1.087745 2.508245 2.661450 6 7 8 9 10 6 H 0.000000 7 H 1.767126 0.000000 8 H 1.763654 1.769029 0.000000 9 H 2.581279 3.787294 3.226768 0.000000 10 H 3.098234 3.825262 2.672041 1.766221 0.000000 11 H 3.776253 4.335921 3.844547 1.765838 1.769571 12 H 2.490404 2.455423 3.059492 2.472934 3.060849 13 H 3.645148 2.422706 2.825402 4.316238 3.706339 14 H 3.973736 3.457280 2.913267 3.719698 2.547982 11 12 13 14 11 H 0.000000 12 H 2.502804 0.000000 13 H 3.821654 2.628024 0.000000 14 H 2.837634 3.029792 1.775918 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0991923 1.3463687 1.2076383 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 324.2996750375 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.67D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000296 0.000232 0.000339 Rot= 1.000000 -0.000015 -0.000055 0.000106 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04859302 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000734025 -0.002644730 0.001117608 2 6 0.000621396 0.002856026 -0.000590202 3 6 0.000872955 0.001122845 -0.002289004 4 35 -0.000740530 -0.001337123 0.001770556 5 6 -0.000009832 0.000000592 -0.000011017 6 1 -0.000004519 0.000000231 0.000000886 7 1 -0.000002128 -0.000002280 0.000000555 8 1 -0.000002327 -0.000001382 -0.000001286 9 1 0.000001651 -0.000001243 -0.000000313 10 1 0.000000116 0.000000260 0.000005131 11 1 0.000002702 -0.000000143 0.000002305 12 1 -0.000001963 -0.000004991 0.000001671 13 1 0.000001036 0.000002395 -0.000003306 14 1 -0.000004534 0.000009543 -0.000003585 ------------------------------------------------------------------- Cartesian Forces: Max 0.002856026 RMS 0.000850879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002990193 RMS 0.000615774 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 43 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.53D-07 DEPred=-1.41D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 3.61D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00271 0.00323 0.01565 0.03856 0.04195 Eigenvalues --- 0.04480 0.04714 0.04803 0.04961 0.05351 Eigenvalues --- 0.05517 0.11278 0.12090 0.12498 0.12835 Eigenvalues --- 0.13117 0.14385 0.15001 0.15584 0.17392 Eigenvalues --- 0.17744 0.18119 0.19948 0.27230 0.28200 Eigenvalues --- 0.30573 0.33802 0.33919 0.34065 0.34280 Eigenvalues --- 0.34349 0.34582 0.34812 0.34945 0.35307 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.70103719D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13747 -0.13747 Iteration 1 RMS(Cart)= 0.00009345 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90303 0.00000 0.00002 -0.00000 0.00001 2.90304 R2 2.06435 0.00000 0.00001 0.00000 0.00001 2.06436 R3 2.06411 -0.00000 0.00000 -0.00001 -0.00001 2.06410 R4 2.06847 0.00000 -0.00000 0.00000 0.00000 2.06847 R5 2.88774 -0.00000 -0.00000 -0.00002 -0.00002 2.88772 R6 2.89081 0.00000 -0.00003 0.00003 0.00000 2.89082 R7 2.06723 -0.00000 -0.00000 -0.00001 -0.00001 2.06722 R8 3.76310 0.00001 0.00000 0.00007 0.00008 3.76318 R9 2.05309 0.00000 -0.00000 0.00001 0.00000 2.05310 R10 2.05554 -0.00001 -0.00001 -0.00002 -0.00003 2.05551 R11 2.06394 -0.00000 -0.00001 0.00000 -0.00001 2.06393 R12 2.06821 0.00000 0.00000 -0.00000 0.00000 2.06821 R13 2.06349 0.00000 0.00001 0.00000 0.00001 2.06350 A1 1.92748 -0.00000 -0.00000 -0.00003 -0.00003 1.92745 A2 1.94214 0.00000 0.00001 0.00002 0.00003 1.94216 A3 1.94638 0.00000 0.00002 -0.00000 0.00002 1.94640 A4 1.88445 0.00000 -0.00002 0.00002 -0.00000 1.88445 A5 1.87617 -0.00000 -0.00003 0.00001 -0.00002 1.87615 A6 1.88466 -0.00000 0.00002 -0.00001 0.00001 1.88467 A7 1.91136 0.00035 -0.00005 0.00003 -0.00002 1.91134 A8 1.96108 -0.00123 -0.00002 -0.00002 -0.00004 1.96105 A9 1.86899 0.00094 -0.00004 0.00004 0.00000 1.86899 A10 1.95368 0.00007 0.00008 -0.00003 0.00006 1.95374 A11 1.87498 -0.00000 -0.00000 0.00002 0.00002 1.87500 A12 1.88963 -0.00003 0.00002 -0.00004 -0.00003 1.88960 A13 1.97041 -0.00001 0.00006 -0.00004 0.00002 1.97043 A14 1.95694 0.00060 -0.00003 0.00002 -0.00001 1.95693 A15 1.97164 -0.00060 -0.00000 -0.00001 -0.00001 1.97162 A16 1.80461 0.00113 -0.00006 0.00003 -0.00003 1.80458 A17 1.83771 -0.00108 0.00004 -0.00006 -0.00001 1.83770 A18 1.91174 0.00001 -0.00001 0.00005 0.00004 1.91178 A19 1.93622 -0.00000 0.00001 -0.00001 -0.00000 1.93622 A20 1.93568 0.00000 0.00000 0.00003 0.00003 1.93571 A21 1.93984 -0.00000 -0.00001 -0.00000 -0.00002 1.93983 A22 1.88060 -0.00000 0.00002 -0.00002 0.00001 1.88061 A23 1.88314 0.00000 0.00001 0.00001 0.00002 1.88315 A24 1.88610 -0.00000 -0.00003 -0.00001 -0.00004 1.88606 D1 -3.13763 -0.00041 0.00007 0.00003 0.00010 -3.13753 D2 0.96291 0.00013 0.00001 0.00005 0.00006 0.96298 D3 -1.10973 0.00028 0.00003 0.00009 0.00012 -1.10961 D4 -1.04503 -0.00041 0.00005 0.00004 0.00009 -1.04493 D5 3.05552 0.00013 -0.00001 0.00006 0.00006 3.05557 D6 0.98287 0.00028 0.00001 0.00010 0.00011 0.98298 D7 1.06060 -0.00041 0.00010 0.00003 0.00013 1.06073 D8 -1.12205 0.00013 0.00004 0.00006 0.00010 -1.12195 D9 3.08850 0.00028 0.00006 0.00009 0.00015 3.08865 D10 2.63894 0.00299 -0.00000 0.00000 0.00000 2.63894 D11 0.60898 0.00115 0.00006 -0.00003 0.00003 0.60901 D12 -1.56142 0.00114 0.00010 -0.00011 -0.00001 -1.56143 D13 -1.45733 0.00170 -0.00000 -0.00002 -0.00002 -1.45735 D14 2.79590 -0.00013 0.00006 -0.00005 0.00001 2.79591 D15 0.62549 -0.00015 0.00010 -0.00013 -0.00003 0.62546 D16 0.61484 0.00170 0.00007 -0.00007 -0.00000 0.61483 D17 -1.41512 -0.00014 0.00012 -0.00010 0.00002 -1.41510 D18 2.69766 -0.00015 0.00016 -0.00018 -0.00001 2.69764 D19 -1.04937 -0.00028 0.00011 0.00007 0.00019 -1.04918 D20 1.03993 -0.00028 0.00015 0.00006 0.00022 1.04015 D21 3.13856 -0.00028 0.00010 0.00007 0.00018 3.13874 D22 3.07457 0.00015 0.00013 0.00007 0.00019 3.07477 D23 -1.11931 0.00015 0.00017 0.00006 0.00022 -1.11909 D24 0.97932 0.00015 0.00012 0.00007 0.00018 0.97951 D25 1.01111 0.00013 0.00007 0.00008 0.00015 1.01126 D26 3.10041 0.00013 0.00011 0.00008 0.00018 3.10059 D27 -1.08414 0.00013 0.00006 0.00009 0.00014 -1.08400 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000289 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-4.998213D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5362 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0924 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0923 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5281 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5298 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0939 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9913 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0864 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0877 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0922 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0944 -DE/DX = 0.0 ! ! R13 R(5,11) 1.092 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.4364 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.2761 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.5195 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.9712 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.4966 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9833 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.5131 -DE/DX = 0.0003 ! ! A8 A(1,2,5) 112.3616 -DE/DX = -0.0012 ! ! A9 A(1,2,12) 107.0853 -DE/DX = 0.0009 ! ! A10 A(3,2,5) 111.9378 -DE/DX = 0.0001 ! ! A11 A(3,2,12) 107.4282 -DE/DX = 0.0 ! ! A12 A(5,2,12) 108.268 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.8962 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.1242 -DE/DX = 0.0006 ! ! A15 A(2,3,14) 112.9664 -DE/DX = -0.0006 ! ! A16 A(4,3,13) 103.3965 -DE/DX = 0.0011 ! ! A17 A(4,3,14) 105.2931 -DE/DX = -0.0011 ! ! A18 A(13,3,14) 109.5348 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.9374 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.9064 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.1448 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.7502 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.8957 -DE/DX = 0.0 ! ! A24 A(10,5,11) 108.0657 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.7728 -DE/DX = -0.0004 ! ! D2 D(6,1,2,5) 55.171 -DE/DX = 0.0001 ! ! D3 D(6,1,2,12) -63.5826 -DE/DX = 0.0003 ! ! D4 D(7,1,2,3) -59.8756 -DE/DX = -0.0004 ! ! D5 D(7,1,2,5) 175.0681 -DE/DX = 0.0001 ! ! D6 D(7,1,2,12) 56.3146 -DE/DX = 0.0003 ! ! D7 D(8,1,2,3) 60.7677 -DE/DX = -0.0004 ! ! D8 D(8,1,2,5) -64.2886 -DE/DX = 0.0001 ! ! D9 D(8,1,2,12) 176.9579 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) 151.2001 -DE/DX = 0.003 ! ! D11 D(1,2,3,13) 34.8921 -DE/DX = 0.0012 ! ! D12 D(1,2,3,14) -89.463 -DE/DX = 0.0011 ! ! D13 D(5,2,3,4) -83.4989 -DE/DX = 0.0017 ! ! D14 D(5,2,3,13) 160.1932 -DE/DX = -0.0001 ! ! D15 D(5,2,3,14) 35.838 -DE/DX = -0.0002 ! ! D16 D(12,2,3,4) 35.2275 -DE/DX = 0.0017 ! ! D17 D(12,2,3,13) -81.0805 -DE/DX = -0.0001 ! ! D18 D(12,2,3,14) 154.5644 -DE/DX = -0.0002 ! ! D19 D(1,2,5,9) -60.1244 -DE/DX = -0.0003 ! ! D20 D(1,2,5,10) 59.5836 -DE/DX = -0.0003 ! ! D21 D(1,2,5,11) 179.8265 -DE/DX = -0.0003 ! ! D22 D(3,2,5,9) 176.1601 -DE/DX = 0.0001 ! ! D23 D(3,2,5,10) -64.1319 -DE/DX = 0.0001 ! ! D24 D(3,2,5,11) 56.111 -DE/DX = 0.0001 ! ! D25 D(12,2,5,9) 57.9322 -DE/DX = 0.0001 ! ! D26 D(12,2,5,10) 177.6402 -DE/DX = 0.0001 ! ! D27 D(12,2,5,11) -62.1169 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00827392 RMS(Int)= 0.00624145 Iteration 2 RMS(Cart)= 0.00006945 RMS(Int)= 0.00624121 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00624121 Iteration 1 RMS(Cart)= 0.00521642 RMS(Int)= 0.00394125 Iteration 2 RMS(Cart)= 0.00329089 RMS(Int)= 0.00437580 Iteration 3 RMS(Cart)= 0.00207675 RMS(Int)= 0.00501539 Iteration 4 RMS(Cart)= 0.00131081 RMS(Int)= 0.00551651 Iteration 5 RMS(Cart)= 0.00082746 RMS(Int)= 0.00586144 Iteration 6 RMS(Cart)= 0.00052238 RMS(Int)= 0.00608856 Iteration 7 RMS(Cart)= 0.00032980 RMS(Int)= 0.00623526 Iteration 8 RMS(Cart)= 0.00020822 RMS(Int)= 0.00632909 Iteration 9 RMS(Cart)= 0.00013146 RMS(Int)= 0.00638880 Iteration 10 RMS(Cart)= 0.00008300 RMS(Int)= 0.00642667 Iteration 11 RMS(Cart)= 0.00005241 RMS(Int)= 0.00645066 Iteration 12 RMS(Cart)= 0.00003309 RMS(Int)= 0.00646583 Iteration 13 RMS(Cart)= 0.00002089 RMS(Int)= 0.00647542 Iteration 14 RMS(Cart)= 0.00001319 RMS(Int)= 0.00648148 Iteration 15 RMS(Cart)= 0.00000833 RMS(Int)= 0.00648531 Iteration 16 RMS(Cart)= 0.00000526 RMS(Int)= 0.00648773 Iteration 17 RMS(Cart)= 0.00000332 RMS(Int)= 0.00648925 Iteration 18 RMS(Cart)= 0.00000210 RMS(Int)= 0.00649022 Iteration 19 RMS(Cart)= 0.00000132 RMS(Int)= 0.00649082 Iteration 20 RMS(Cart)= 0.00000084 RMS(Int)= 0.00649121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089051 -0.525771 -0.112029 2 6 0 0.119063 0.045865 1.298643 3 6 0 1.565282 -0.172922 1.741045 4 35 0 2.167028 1.148802 3.103804 5 6 0 -0.880301 -0.560203 2.285612 6 1 0 -1.122155 -0.377960 -0.434881 7 1 0 0.564198 -0.036834 -0.838198 8 1 0 0.115037 -1.600705 -0.143833 9 1 0 -1.907184 -0.338511 1.986896 10 1 0 -0.773514 -1.648491 2.330834 11 1 0 -0.730366 -0.163183 3.291727 12 1 0 -0.051423 1.125678 1.258502 13 1 0 2.275812 -0.071786 0.925379 14 1 0 1.705683 -1.135073 2.228614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536254 0.000000 3 C 2.509025 1.528116 0.000000 4 Br 4.270325 2.944357 1.991523 0.000000 5 C 2.525063 1.529756 2.535234 3.588363 0.000000 6 H 1.092421 2.173788 3.463959 5.066757 2.737296 7 H 1.092298 2.184279 2.770051 4.417485 3.481190 8 H 1.094599 2.189051 2.773904 4.724151 2.824100 9 H 2.783193 2.174193 3.485095 4.478704 1.092185 10 H 2.774270 2.175536 2.827565 4.131479 1.094449 11 H 3.482573 2.176606 2.770326 3.186143 1.091958 12 H 2.146406 1.093926 2.129072 2.885689 2.141072 13 H 2.622003 2.191971 1.086459 2.499441 3.471287 14 H 3.011799 2.185595 1.087736 2.488952 2.649724 6 7 8 9 10 6 H 0.000000 7 H 1.767150 0.000000 8 H 1.763649 1.769063 0.000000 9 H 2.546141 3.765620 3.197267 0.000000 10 H 3.063492 3.798642 2.629788 1.766224 0.000000 11 H 3.753297 4.329912 3.818932 1.765850 1.769552 12 H 2.504984 2.475191 3.070410 2.473512 3.060609 13 H 3.672905 2.457854 2.854778 4.323820 3.709406 14 H 3.957789 3.451731 2.894041 3.707526 2.533864 11 12 13 14 11 H 0.000000 12 H 2.501226 0.000000 13 H 3.826887 2.638354 0.000000 14 H 2.830038 3.023167 1.775964 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2284937 1.3433159 1.2062040 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 324.4579803516 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.46D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.020163 0.028021 0.015731 Rot= 0.999974 -0.005834 0.004112 0.001249 Ang= -0.83 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) = -2732.04885274 A.U. after 9 cycles NFock= 9 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001320475 -0.000224624 -0.000069173 2 6 -0.000881103 0.000746507 -0.000391209 3 6 -0.000828300 -0.001740008 0.000629835 4 35 -0.000368475 -0.000396515 0.000147580 5 6 0.000466018 0.000929438 0.002252635 6 1 0.000136299 0.000100586 0.000109707 7 1 0.000000411 -0.000175889 -0.000472567 8 1 0.000075798 0.000186973 0.000327864 9 1 0.000127160 0.000085866 -0.000072451 10 1 0.000095325 0.000066665 -0.000070149 11 1 -0.000274226 -0.000176162 0.000216162 12 1 -0.000263854 -0.000159273 -0.001511716 13 1 -0.000044824 0.001544133 0.000213612 14 1 0.000439295 -0.000787696 -0.001310130 ------------------------------------------------------------------- Cartesian Forces: Max 0.002252635 RMS 0.000721303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002075857 RMS 0.000594786 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 44 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00271 0.00323 0.01562 0.03861 0.04194 Eigenvalues --- 0.04488 0.04711 0.04802 0.04956 0.05350 Eigenvalues --- 0.05521 0.11289 0.12092 0.12503 0.12845 Eigenvalues --- 0.13135 0.14373 0.15006 0.15582 0.17383 Eigenvalues --- 0.17742 0.18108 0.19887 0.27234 0.28186 Eigenvalues --- 0.30569 0.33802 0.33919 0.34064 0.34280 Eigenvalues --- 0.34348 0.34582 0.34813 0.34945 0.35306 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.37833313D-04 EMin= 2.71131646D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02123823 RMS(Int)= 0.00037968 Iteration 2 RMS(Cart)= 0.00036133 RMS(Int)= 0.00006262 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00006262 Iteration 1 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90310 -0.00007 0.00000 0.00046 0.00046 2.90356 R2 2.06438 -0.00015 0.00000 -0.00001 -0.00001 2.06436 R3 2.06414 0.00024 0.00000 -0.00006 -0.00006 2.06408 R4 2.06849 -0.00018 0.00000 -0.00010 -0.00010 2.06840 R5 2.88772 -0.00065 0.00000 -0.00308 -0.00308 2.88464 R6 2.89082 0.00087 0.00000 0.00013 0.00013 2.89095 R7 2.06722 -0.00006 0.00000 0.00032 0.00032 2.06754 R8 3.76343 -0.00027 0.00000 0.00044 0.00044 3.76388 R9 2.05311 -0.00005 0.00000 0.00015 0.00015 2.05326 R10 2.05552 0.00017 0.00000 0.00003 0.00003 2.05556 R11 2.06393 -0.00008 0.00000 -0.00002 -0.00002 2.06391 R12 2.06821 -0.00006 0.00000 0.00003 0.00003 2.06824 R13 2.06350 0.00010 0.00000 -0.00031 -0.00031 2.06319 A1 1.92745 -0.00019 0.00000 -0.00069 -0.00069 1.92676 A2 1.94216 0.00077 0.00000 0.00126 0.00126 1.94342 A3 1.94640 -0.00060 0.00000 -0.00058 -0.00058 1.94582 A4 1.88445 -0.00020 0.00000 -0.00009 -0.00009 1.88436 A5 1.87613 0.00029 0.00000 0.00017 0.00017 1.87630 A6 1.88468 -0.00008 0.00000 -0.00009 -0.00009 1.88460 A7 1.91854 -0.00141 0.00000 -0.01025 -0.01038 1.90816 A8 1.93534 0.00208 0.00000 0.02307 0.02311 1.95845 A9 1.88861 -0.00038 0.00000 -0.01673 -0.01680 1.87181 A10 1.95494 -0.00091 0.00000 0.00065 0.00068 1.95561 A11 1.87491 0.00108 0.00000 0.00059 0.00045 1.87536 A12 1.88908 -0.00046 0.00000 0.00141 0.00150 1.89059 A13 1.97039 -0.00038 0.00000 -0.00046 -0.00065 1.96974 A14 1.96954 -0.00034 0.00000 -0.01274 -0.01282 1.95672 A15 1.95905 0.00036 0.00000 0.01102 0.01096 1.97001 A16 1.82796 0.00009 0.00000 -0.02095 -0.02115 1.80681 A17 1.81453 0.00028 0.00000 0.02255 0.02239 1.83692 A18 1.91181 0.00003 0.00000 0.00130 0.00136 1.91317 A19 1.93622 -0.00028 0.00000 -0.00075 -0.00075 1.93547 A20 1.93571 -0.00024 0.00000 -0.00011 -0.00011 1.93561 A21 1.93983 0.00063 0.00000 0.00066 0.00066 1.94048 A22 1.88060 0.00017 0.00000 -0.00012 -0.00013 1.88048 A23 1.88315 -0.00014 0.00000 0.00048 0.00048 1.88363 A24 1.88606 -0.00015 0.00000 -0.00014 -0.00014 1.88592 D1 3.13692 -0.00041 0.00000 0.00920 0.00913 -3.13714 D2 0.96571 0.00030 0.00000 -0.00051 -0.00054 0.96518 D3 -1.10362 -0.00012 0.00000 -0.00539 -0.00529 -1.10891 D4 -1.05367 -0.00028 0.00000 0.00945 0.00938 -1.04429 D5 3.05831 0.00043 0.00000 -0.00025 -0.00028 3.05803 D6 0.98898 0.00002 0.00000 -0.00513 -0.00504 0.98394 D7 1.05200 -0.00026 0.00000 0.00982 0.00975 1.06175 D8 -1.11920 0.00045 0.00000 0.00011 0.00008 -1.11912 D9 3.09466 0.00003 0.00000 -0.00477 -0.00468 3.08998 D10 2.70177 0.00005 0.00000 0.00000 0.00001 2.70177 D11 0.63314 0.00046 0.00000 0.03653 0.03647 0.66960 D12 -1.53739 0.00040 0.00000 0.03606 0.03612 -1.50128 D13 -1.42160 0.00106 0.00000 0.02273 0.02271 -1.39890 D14 2.79295 0.00146 0.00000 0.05926 0.05916 2.85212 D15 0.62242 0.00141 0.00000 0.05879 0.05882 0.68124 D16 0.65057 0.00065 0.00000 0.02520 0.02523 0.67580 D17 -1.41806 0.00105 0.00000 0.06173 0.06169 -1.35637 D18 2.69460 0.00100 0.00000 0.06126 0.06134 2.75594 D19 -1.05500 -0.00042 0.00000 0.00595 0.00595 -1.04905 D20 1.03433 -0.00055 0.00000 0.00523 0.00523 1.03956 D21 3.13292 -0.00047 0.00000 0.00542 0.00542 3.13834 D22 3.07781 0.00055 0.00000 0.00188 0.00183 3.07964 D23 -1.11604 0.00041 0.00000 0.00116 0.00111 -1.11493 D24 0.98255 0.00049 0.00000 0.00134 0.00130 0.98385 D25 1.01404 0.00005 0.00000 -0.00013 -0.00009 1.01395 D26 3.10337 -0.00008 0.00000 -0.00085 -0.00081 3.10256 D27 -1.08122 -0.00001 0.00000 -0.00067 -0.00062 -1.08184 Item Value Threshold Converged? Maximum Force 0.002098 0.000450 NO RMS Force 0.000599 0.000300 NO Maximum Displacement 0.077416 0.001800 NO RMS Displacement 0.021221 0.001200 NO Predicted change in Energy=-2.234619D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080103 -0.528869 -0.115012 2 6 0 0.112405 0.036018 1.300853 3 6 0 1.558319 -0.181361 1.739304 4 35 0 2.156007 1.131457 3.112757 5 6 0 -0.885331 -0.553747 2.299385 6 1 0 -1.109469 -0.378225 -0.448296 7 1 0 0.581504 -0.038121 -0.832290 8 1 0 0.122887 -1.603899 -0.148798 9 1 0 -1.912335 -0.333532 2.000034 10 1 0 -0.781281 -1.641617 2.359059 11 1 0 -0.731614 -0.143748 3.299529 12 1 0 -0.054629 1.115834 1.244774 13 1 0 2.259971 -0.032437 0.923169 14 1 0 1.721778 -1.158847 2.187647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536499 0.000000 3 C 2.498734 1.526486 0.000000 4 Br 4.263257 2.942668 1.991758 0.000000 5 C 2.545255 1.529825 2.534519 3.570886 0.000000 6 H 1.092413 2.173499 3.455639 5.061974 2.762390 7 H 1.092266 2.185371 2.754592 4.405720 3.496407 8 H 1.094548 2.188818 2.765683 4.717361 2.848320 9 H 2.805111 2.173705 3.483759 4.464948 1.092174 10 H 2.801943 2.175531 2.826689 4.109217 1.094463 11 H 3.497409 2.177014 2.771193 3.162181 1.091795 12 H 2.134177 1.094097 2.128116 2.894222 2.142376 13 H 2.607721 2.181599 1.086540 2.481885 3.472558 14 H 2.990967 2.191846 1.087754 2.507963 2.678740 6 7 8 9 10 6 H 0.000000 7 H 1.767063 0.000000 8 H 1.763711 1.768941 0.000000 9 H 2.576997 3.785308 3.220783 0.000000 10 H 3.095983 3.822707 2.666138 1.766146 0.000000 11 H 3.774115 4.336745 3.840986 1.766015 1.769340 12 H 2.492265 2.459770 3.061128 2.474298 3.061568 13 H 3.654260 2.428770 2.861072 4.319541 3.728332 14 H 3.946331 3.417056 2.865920 3.731370 2.554947 11 12 13 14 11 H 0.000000 12 H 2.503373 0.000000 13 H 3.822179 2.603714 0.000000 14 H 2.878513 3.036249 1.776895 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1616256 1.3519795 1.2104918 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 324.6992862858 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.52D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.002029 -0.004258 0.002174 Rot= 0.999998 -0.001108 0.001371 0.001107 Ang= -0.24 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04907485 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000695058 -0.002324236 0.001046602 2 6 0.000450335 0.002384343 -0.000542189 3 6 0.000748838 0.001286559 -0.001811370 4 35 -0.000623365 -0.001325218 0.001409268 5 6 0.000017978 0.000017751 0.000007766 6 1 0.000026282 -0.000009813 -0.000020264 7 1 0.000013404 0.000024204 -0.000012394 8 1 -0.000009575 0.000009172 0.000016210 9 1 -0.000003281 0.000004288 0.000001849 10 1 0.000019659 -0.000008162 -0.000024731 11 1 -0.000012024 -0.000002104 -0.000029638 12 1 0.000008121 0.000028031 -0.000062339 13 1 0.000001475 -0.000005810 0.000044728 14 1 0.000057211 -0.000079004 -0.000023501 ------------------------------------------------------------------- Cartesian Forces: Max 0.002384343 RMS 0.000736991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002605515 RMS 0.000537492 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 44 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.22D-04 DEPred=-2.23D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 1.0163D+00 4.3404D-01 Trust test= 9.94D-01 RLast= 1.45D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00271 0.00323 0.01578 0.03838 0.04193 Eigenvalues --- 0.04479 0.04719 0.04804 0.04963 0.05352 Eigenvalues --- 0.05516 0.11277 0.12091 0.12500 0.12840 Eigenvalues --- 0.13122 0.14384 0.15001 0.15579 0.17359 Eigenvalues --- 0.17758 0.18127 0.19953 0.27315 0.28200 Eigenvalues --- 0.30581 0.33803 0.33920 0.34065 0.34281 Eigenvalues --- 0.34352 0.34582 0.34807 0.34942 0.35301 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.73996344D-07 EMin= 2.71139512D-03 Quartic linear search produced a step of 0.01366. Iteration 1 RMS(Cart)= 0.00061862 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000089 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90356 -0.00002 0.00001 -0.00000 0.00000 2.90356 R2 2.06436 -0.00002 -0.00000 -0.00004 -0.00004 2.06432 R3 2.06408 0.00003 -0.00000 0.00007 0.00007 2.06415 R4 2.06840 -0.00001 -0.00000 -0.00002 -0.00002 2.06838 R5 2.88464 0.00008 -0.00004 0.00030 0.00026 2.88490 R6 2.89095 -0.00005 0.00000 -0.00027 -0.00027 2.89068 R7 2.06754 0.00003 0.00000 0.00010 0.00010 2.06765 R8 3.76388 -0.00009 0.00001 -0.00083 -0.00082 3.76306 R9 2.05326 -0.00003 0.00000 -0.00006 -0.00006 2.05321 R10 2.05556 0.00007 0.00000 0.00022 0.00022 2.05578 R11 2.06391 0.00000 -0.00000 0.00000 0.00000 2.06391 R12 2.06824 0.00001 0.00000 0.00003 0.00003 2.06827 R13 2.06319 -0.00003 -0.00000 -0.00009 -0.00009 2.06310 A1 1.92676 0.00004 -0.00001 0.00029 0.00028 1.92704 A2 1.94342 -0.00002 0.00002 -0.00014 -0.00012 1.94330 A3 1.94582 -0.00002 -0.00001 -0.00008 -0.00009 1.94574 A4 1.88436 -0.00001 -0.00000 -0.00011 -0.00011 1.88425 A5 1.87630 -0.00001 0.00000 -0.00007 -0.00007 1.87623 A6 1.88460 0.00002 -0.00000 0.00011 0.00011 1.88471 A7 1.90816 0.00029 -0.00014 -0.00020 -0.00034 1.90782 A8 1.95845 -0.00109 0.00032 -0.00036 -0.00004 1.95841 A9 1.87181 0.00082 -0.00023 -0.00017 -0.00040 1.87141 A10 1.95561 0.00008 0.00001 0.00021 0.00022 1.95583 A11 1.87536 -0.00000 0.00001 -0.00002 -0.00002 1.87534 A12 1.89059 -0.00001 0.00002 0.00054 0.00056 1.89115 A13 1.96974 0.00010 -0.00001 0.00068 0.00067 1.97041 A14 1.95672 0.00053 -0.00018 -0.00017 -0.00034 1.95638 A15 1.97001 -0.00050 0.00015 0.00002 0.00017 1.97019 A16 1.80681 0.00093 -0.00029 -0.00011 -0.00040 1.80641 A17 1.83692 -0.00099 0.00031 0.00026 0.00056 1.83748 A18 1.91317 -0.00004 0.00002 -0.00070 -0.00068 1.91249 A19 1.93547 0.00001 -0.00001 0.00005 0.00004 1.93550 A20 1.93561 -0.00004 -0.00000 -0.00034 -0.00034 1.93527 A21 1.94048 0.00001 0.00001 0.00013 0.00014 1.94063 A22 1.88048 0.00002 -0.00000 0.00006 0.00006 1.88054 A23 1.88363 -0.00001 0.00001 -0.00001 -0.00000 1.88363 A24 1.88592 0.00002 -0.00000 0.00012 0.00011 1.88603 D1 -3.13714 -0.00035 0.00012 0.00058 0.00070 -3.13644 D2 0.96518 0.00012 -0.00001 0.00071 0.00070 0.96588 D3 -1.10891 0.00024 -0.00007 0.00036 0.00029 -1.10862 D4 -1.04429 -0.00035 0.00013 0.00054 0.00067 -1.04362 D5 3.05803 0.00012 -0.00000 0.00067 0.00067 3.05870 D6 0.98394 0.00024 -0.00007 0.00032 0.00025 0.98420 D7 1.06175 -0.00035 0.00013 0.00054 0.00067 1.06242 D8 -1.11912 0.00011 0.00000 0.00067 0.00067 -1.11845 D9 3.08998 0.00024 -0.00006 0.00032 0.00025 3.09024 D10 2.70177 0.00261 0.00000 0.00000 -0.00000 2.70177 D11 0.66960 0.00101 0.00050 -0.00020 0.00030 0.66990 D12 -1.50128 0.00103 0.00049 0.00084 0.00134 -1.49994 D13 -1.39890 0.00146 0.00031 -0.00046 -0.00015 -1.39905 D14 2.85212 -0.00014 0.00081 -0.00066 0.00015 2.85227 D15 0.68124 -0.00011 0.00080 0.00038 0.00119 0.68243 D16 0.67580 0.00149 0.00034 0.00031 0.00066 0.67646 D17 -1.35637 -0.00010 0.00084 0.00011 0.00096 -1.35541 D18 2.75594 -0.00008 0.00084 0.00116 0.00200 2.75794 D19 -1.04905 -0.00024 0.00008 0.00009 0.00017 -1.04888 D20 1.03956 -0.00025 0.00007 -0.00003 0.00004 1.03960 D21 3.13834 -0.00025 0.00007 -0.00002 0.00005 3.13839 D22 3.07964 0.00014 0.00003 0.00046 0.00048 3.08013 D23 -1.11493 0.00014 0.00002 0.00035 0.00036 -1.11457 D24 0.98385 0.00014 0.00002 0.00035 0.00037 0.98422 D25 1.01395 0.00011 -0.00000 0.00002 0.00001 1.01397 D26 3.10256 0.00010 -0.00001 -0.00010 -0.00011 3.10245 D27 -1.08184 0.00011 -0.00001 -0.00009 -0.00010 -1.08194 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001918 0.001800 NO RMS Displacement 0.000619 0.001200 YES Predicted change in Energy=-2.649658D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080049 -0.528917 -0.114674 2 6 0 0.112086 0.036164 1.301166 3 6 0 1.558208 -0.181089 1.739468 4 35 0 2.157022 1.130953 3.112544 5 6 0 -0.885620 -0.553704 2.299448 6 1 0 -1.109121 -0.378042 -0.448688 7 1 0 0.582120 -0.038469 -0.831693 8 1 0 0.122558 -1.604020 -0.148077 9 1 0 -1.912634 -0.333918 1.999811 10 1 0 -0.781019 -1.641544 2.359008 11 1 0 -0.732360 -0.143656 3.299591 12 1 0 -0.054848 1.116016 1.244433 13 1 0 2.259457 -0.031748 0.923104 14 1 0 1.722310 -1.159118 2.186674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536500 0.000000 3 C 2.498542 1.526622 0.000000 4 Br 4.263166 2.943029 1.991323 0.000000 5 C 2.545102 1.529683 2.534702 3.571675 0.000000 6 H 1.092391 2.173684 3.455642 5.062324 2.762800 7 H 1.092301 2.185312 2.753899 4.405095 3.496251 8 H 1.094537 2.188748 2.765620 4.717072 2.847800 9 H 2.804896 2.173605 3.483946 4.466109 1.092175 10 H 2.801499 2.175171 2.826436 4.109336 1.094480 11 H 3.497304 2.176953 2.771657 3.163565 1.091748 12 H 2.133919 1.094151 2.128260 2.895243 2.142709 13 H 2.607191 2.181454 1.086509 2.481131 3.472502 14 H 2.990293 2.192178 1.087871 2.508113 2.679653 6 7 8 9 10 6 H 0.000000 7 H 1.767002 0.000000 8 H 1.763638 1.769033 0.000000 9 H 2.577350 3.785301 3.220029 0.000000 10 H 3.096328 3.822116 2.665208 1.766200 0.000000 11 H 3.774451 4.336637 3.840568 1.765977 1.769388 12 H 2.492060 2.459443 3.060907 2.474727 3.061656 13 H 3.653635 2.427513 2.861085 4.319369 3.727969 14 H 3.946164 3.415615 2.864997 3.732116 2.555208 11 12 13 14 11 H 0.000000 12 H 2.503890 0.000000 13 H 3.822457 2.603195 0.000000 14 H 2.880130 3.036831 1.776541 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1624588 1.3518205 1.2103328 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 324.6980612310 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.52D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000026 0.000188 0.000280 Rot= 1.000000 -0.000010 -0.000084 0.000119 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04907512 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000667592 -0.002329186 0.001020688 2 6 0.000550446 0.002439429 -0.000604945 3 6 0.000751257 0.001164501 -0.001919535 4 35 -0.000644734 -0.001275664 0.001495357 5 6 0.000004455 -0.000005157 0.000005464 6 1 0.000005096 -0.000000217 -0.000001222 7 1 0.000001509 0.000002595 -0.000003551 8 1 0.000001630 0.000002374 0.000003128 9 1 -0.000003328 0.000000764 0.000002185 10 1 -0.000000356 0.000001803 -0.000003698 11 1 -0.000002837 0.000003733 0.000000033 12 1 0.000001170 0.000001700 0.000001016 13 1 0.000000073 -0.000002558 0.000003921 14 1 0.000003211 -0.000004117 0.000001159 ------------------------------------------------------------------- Cartesian Forces: Max 0.002439429 RMS 0.000746687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002644487 RMS 0.000544571 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 44 out of 101 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= -2.71D-07 DEPred=-2.65D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.95D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00272 0.00322 0.01578 0.03895 0.04143 Eigenvalues --- 0.04483 0.04730 0.04801 0.04969 0.05344 Eigenvalues --- 0.05515 0.11273 0.12088 0.12532 0.12841 Eigenvalues --- 0.13123 0.14384 0.14980 0.15461 0.17169 Eigenvalues --- 0.17753 0.18132 0.19890 0.27277 0.28212 Eigenvalues --- 0.30547 0.33813 0.33913 0.34057 0.34243 Eigenvalues --- 0.34373 0.34566 0.34743 0.34939 0.35171 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.06257438D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98564 0.01436 Iteration 1 RMS(Cart)= 0.00005045 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90356 -0.00000 -0.00000 -0.00002 -0.00002 2.90355 R2 2.06432 -0.00000 0.00000 -0.00001 -0.00001 2.06431 R3 2.06415 0.00000 -0.00000 0.00002 0.00002 2.06417 R4 2.06838 -0.00000 0.00000 -0.00001 -0.00001 2.06837 R5 2.88490 0.00000 -0.00000 0.00000 0.00000 2.88490 R6 2.89068 0.00000 0.00000 0.00001 0.00002 2.89070 R7 2.06765 0.00000 -0.00000 0.00001 0.00001 2.06765 R8 3.76306 -0.00000 0.00001 -0.00005 -0.00004 3.76301 R9 2.05321 -0.00000 0.00000 -0.00001 -0.00001 2.05320 R10 2.05578 0.00001 -0.00000 0.00002 0.00002 2.05580 R11 2.06391 0.00000 -0.00000 0.00001 0.00001 2.06392 R12 2.06827 -0.00000 -0.00000 -0.00000 -0.00000 2.06826 R13 2.06310 0.00000 0.00000 -0.00000 0.00000 2.06310 A1 1.92704 0.00000 -0.00000 0.00003 0.00002 1.92707 A2 1.94330 -0.00000 0.00000 -0.00001 -0.00001 1.94329 A3 1.94574 -0.00000 0.00000 -0.00002 -0.00002 1.94571 A4 1.88425 -0.00000 0.00000 -0.00002 -0.00002 1.88423 A5 1.87623 0.00000 0.00000 0.00002 0.00002 1.87626 A6 1.88471 0.00000 -0.00000 0.00001 0.00000 1.88471 A7 1.90782 0.00031 0.00000 0.00002 0.00002 1.90784 A8 1.95841 -0.00109 0.00000 0.00000 0.00000 1.95841 A9 1.87141 0.00083 0.00001 0.00001 0.00002 1.87143 A10 1.95583 0.00005 -0.00000 -0.00001 -0.00001 1.95582 A11 1.87534 -0.00000 0.00000 -0.00003 -0.00003 1.87532 A12 1.89115 -0.00003 -0.00001 0.00000 -0.00001 1.89114 A13 1.97041 -0.00000 -0.00001 0.00005 0.00004 1.97044 A14 1.95638 0.00053 0.00000 0.00001 0.00002 1.95640 A15 1.97019 -0.00053 -0.00000 -0.00000 -0.00001 1.97018 A16 1.80641 0.00100 0.00001 -0.00000 0.00000 1.80641 A17 1.83748 -0.00096 -0.00001 0.00001 -0.00000 1.83748 A18 1.91249 0.00000 0.00001 -0.00006 -0.00005 1.91244 A19 1.93550 0.00000 -0.00000 0.00001 0.00001 1.93551 A20 1.93527 -0.00000 0.00000 -0.00003 -0.00002 1.93525 A21 1.94063 0.00000 -0.00000 0.00001 0.00001 1.94063 A22 1.88054 -0.00000 -0.00000 -0.00001 -0.00001 1.88053 A23 1.88363 -0.00000 0.00000 -0.00003 -0.00003 1.88360 A24 1.88603 0.00000 -0.00000 0.00004 0.00004 1.88608 D1 -3.13644 -0.00036 -0.00001 0.00000 -0.00001 -3.13644 D2 0.96588 0.00012 -0.00001 -0.00000 -0.00001 0.96587 D3 -1.10862 0.00025 -0.00000 -0.00001 -0.00002 -1.10864 D4 -1.04362 -0.00036 -0.00001 -0.00002 -0.00003 -1.04364 D5 3.05870 0.00011 -0.00001 -0.00002 -0.00003 3.05867 D6 0.98420 0.00025 -0.00000 -0.00003 -0.00003 0.98416 D7 1.06242 -0.00036 -0.00001 -0.00003 -0.00004 1.06238 D8 -1.11845 0.00011 -0.00001 -0.00004 -0.00005 -1.11850 D9 3.09024 0.00025 -0.00000 -0.00005 -0.00005 3.09019 D10 2.70177 0.00264 0.00000 0.00000 0.00000 2.70177 D11 0.66990 0.00102 -0.00000 -0.00003 -0.00004 0.66987 D12 -1.49994 0.00101 -0.00002 0.00004 0.00002 -1.49991 D13 -1.39905 0.00151 0.00000 0.00001 0.00001 -1.39904 D14 2.85227 -0.00012 -0.00000 -0.00002 -0.00002 2.85224 D15 0.68243 -0.00013 -0.00002 0.00005 0.00003 0.68246 D16 0.67646 0.00150 -0.00001 -0.00001 -0.00002 0.67644 D17 -1.35541 -0.00012 -0.00001 -0.00004 -0.00005 -1.35547 D18 2.75794 -0.00013 -0.00003 0.00003 0.00000 2.75794 D19 -1.04888 -0.00025 -0.00000 -0.00011 -0.00011 -1.04900 D20 1.03960 -0.00025 -0.00000 -0.00013 -0.00013 1.03947 D21 3.13839 -0.00024 -0.00000 -0.00009 -0.00009 3.13830 D22 3.08013 0.00013 -0.00001 -0.00013 -0.00014 3.07999 D23 -1.11457 0.00013 -0.00001 -0.00015 -0.00016 -1.11473 D24 0.98422 0.00013 -0.00001 -0.00011 -0.00011 0.98410 D25 1.01397 0.00012 -0.00000 -0.00010 -0.00010 1.01387 D26 3.10245 0.00012 0.00000 -0.00012 -0.00012 3.10233 D27 -1.08194 0.00012 0.00000 -0.00007 -0.00007 -1.08202 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000195 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-1.392423D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5365 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0924 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0923 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5266 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5297 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0942 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9913 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0865 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0879 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0922 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0945 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0917 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.4113 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.3426 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.4824 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.9597 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.5001 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.986 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.3098 -DE/DX = 0.0003 ! ! A8 A(1,2,5) 112.2087 -DE/DX = -0.0011 ! ! A9 A(1,2,12) 107.224 -DE/DX = 0.0008 ! ! A10 A(3,2,5) 112.061 -DE/DX = 0.0001 ! ! A11 A(3,2,12) 107.4492 -DE/DX = 0.0 ! ! A12 A(5,2,12) 108.3549 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.8959 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.0923 -DE/DX = 0.0005 ! ! A15 A(2,3,14) 112.8834 -DE/DX = -0.0005 ! ! A16 A(4,3,13) 103.4997 -DE/DX = 0.001 ! ! A17 A(4,3,14) 105.28 -DE/DX = -0.001 ! ! A18 A(13,3,14) 109.5778 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.8962 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.8826 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.1897 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.747 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.9238 -DE/DX = 0.0 ! ! A24 A(10,5,11) 108.0617 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.7046 -DE/DX = -0.0004 ! ! D2 D(6,1,2,5) 55.3409 -DE/DX = 0.0001 ! ! D3 D(6,1,2,12) -63.5193 -DE/DX = 0.0002 ! ! D4 D(7,1,2,3) -59.795 -DE/DX = -0.0004 ! ! D5 D(7,1,2,5) 175.2505 -DE/DX = 0.0001 ! ! D6 D(7,1,2,12) 56.3904 -DE/DX = 0.0002 ! ! D7 D(8,1,2,3) 60.8721 -DE/DX = -0.0004 ! ! D8 D(8,1,2,5) -64.0824 -DE/DX = 0.0001 ! ! D9 D(8,1,2,12) 177.0574 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 154.8002 -DE/DX = 0.0026 ! ! D11 D(1,2,3,13) 38.3825 -DE/DX = 0.001 ! ! D12 D(1,2,3,14) -85.9401 -DE/DX = 0.001 ! ! D13 D(5,2,3,4) -80.1595 -DE/DX = 0.0015 ! ! D14 D(5,2,3,13) 163.4228 -DE/DX = -0.0001 ! ! D15 D(5,2,3,14) 39.1002 -DE/DX = -0.0001 ! ! D16 D(12,2,3,4) 38.7583 -DE/DX = 0.0015 ! ! D17 D(12,2,3,13) -77.6594 -DE/DX = -0.0001 ! ! D18 D(12,2,3,14) 158.018 -DE/DX = -0.0001 ! ! D19 D(1,2,5,9) -60.0965 -DE/DX = -0.0002 ! ! D20 D(1,2,5,10) 59.5648 -DE/DX = -0.0002 ! ! D21 D(1,2,5,11) 179.8167 -DE/DX = -0.0002 ! ! D22 D(3,2,5,9) 176.4784 -DE/DX = 0.0001 ! ! D23 D(3,2,5,10) -63.8604 -DE/DX = 0.0001 ! ! D24 D(3,2,5,11) 56.3915 -DE/DX = 0.0001 ! ! D25 D(12,2,5,9) 58.0961 -DE/DX = 0.0001 ! ! D26 D(12,2,5,10) 177.7573 -DE/DX = 0.0001 ! ! D27 D(12,2,5,11) -61.9908 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00825181 RMS(Int)= 0.00624130 Iteration 2 RMS(Cart)= 0.00006981 RMS(Int)= 0.00624106 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00624106 Iteration 1 RMS(Cart)= 0.00520245 RMS(Int)= 0.00394110 Iteration 2 RMS(Cart)= 0.00328203 RMS(Int)= 0.00437564 Iteration 3 RMS(Cart)= 0.00207113 RMS(Int)= 0.00501519 Iteration 4 RMS(Cart)= 0.00130724 RMS(Int)= 0.00551628 Iteration 5 RMS(Cart)= 0.00082519 RMS(Int)= 0.00586117 Iteration 6 RMS(Cart)= 0.00052094 RMS(Int)= 0.00608826 Iteration 7 RMS(Cart)= 0.00032888 RMS(Int)= 0.00623493 Iteration 8 RMS(Cart)= 0.00020764 RMS(Int)= 0.00632875 Iteration 9 RMS(Cart)= 0.00013109 RMS(Int)= 0.00638845 Iteration 10 RMS(Cart)= 0.00008277 RMS(Int)= 0.00642632 Iteration 11 RMS(Cart)= 0.00005226 RMS(Int)= 0.00645030 Iteration 12 RMS(Cart)= 0.00003299 RMS(Int)= 0.00646546 Iteration 13 RMS(Cart)= 0.00002083 RMS(Int)= 0.00647505 Iteration 14 RMS(Cart)= 0.00001315 RMS(Int)= 0.00648111 Iteration 15 RMS(Cart)= 0.00000830 RMS(Int)= 0.00648494 Iteration 16 RMS(Cart)= 0.00000524 RMS(Int)= 0.00648735 Iteration 17 RMS(Cart)= 0.00000331 RMS(Int)= 0.00648888 Iteration 18 RMS(Cart)= 0.00000209 RMS(Int)= 0.00648984 Iteration 19 RMS(Cart)= 0.00000132 RMS(Int)= 0.00649045 Iteration 20 RMS(Cart)= 0.00000083 RMS(Int)= 0.00649083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090490 -0.538134 -0.109328 2 6 0 0.120356 0.050285 1.294314 3 6 0 1.566923 -0.166013 1.731619 4 35 0 2.141910 1.097560 3.159409 5 6 0 -0.877457 -0.547666 2.287685 6 1 0 -1.123878 -0.392592 -0.432197 7 1 0 0.562159 -0.059754 -0.843077 8 1 0 0.111667 -1.613691 -0.127575 9 1 0 -1.904600 -0.330536 1.986539 10 1 0 -0.768822 -1.635343 2.342820 11 1 0 -0.728172 -0.141302 3.289932 12 1 0 -0.049156 1.130070 1.244231 13 1 0 2.278145 -0.015707 0.924103 14 1 0 1.719524 -1.148271 2.173639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536522 0.000000 3 C 2.504910 1.526623 0.000000 4 Br 4.282960 2.943136 1.991435 0.000000 5 C 2.522911 1.529693 2.535717 3.547287 0.000000 6 H 1.092391 2.173728 3.460324 5.077948 2.735421 7 H 1.092331 2.185346 2.765846 4.455882 3.480262 8 H 1.094542 2.188756 2.769501 4.719855 2.819265 9 H 2.779703 2.173625 3.484755 4.448519 1.092180 10 H 2.770746 2.175165 2.826340 4.075284 1.094479 11 H 3.481247 2.176970 2.774241 3.128768 1.091749 12 H 2.148658 1.094156 2.128165 2.910281 2.142353 13 H 2.636539 2.190312 1.086513 2.500904 3.478528 14 H 2.976635 2.183366 1.087887 2.488757 2.667966 6 7 8 9 10 6 H 0.000000 7 H 1.767010 0.000000 8 H 1.763646 1.769070 0.000000 9 H 2.542373 3.763635 3.190814 0.000000 10 H 3.061244 3.795252 2.622704 1.766196 0.000000 11 H 3.751530 4.330517 3.814788 1.765963 1.769416 12 H 2.506778 2.479161 3.071797 2.475290 3.061425 13 H 3.681759 2.463630 2.890191 4.327036 3.730950 14 H 3.930186 3.409537 2.845594 3.719942 2.541206 11 12 13 14 11 H 0.000000 12 H 2.502467 0.000000 13 H 3.827645 2.613736 0.000000 14 H 2.872510 3.030324 1.776541 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2916867 1.3494103 1.2093653 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 324.8896532380 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.30D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.019434 0.027393 0.014891 Rot= 0.999974 -0.005813 0.004025 0.001460 Ang= -0.83 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) = -2732.04927285 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001394654 0.000093392 -0.000226947 2 6 -0.000957165 0.000404575 -0.000312675 3 6 -0.000918807 -0.001944846 0.000856269 4 35 -0.000221800 -0.000202148 -0.000056722 5 6 0.000455457 0.000942012 0.002253412 6 1 0.000139683 0.000107364 0.000101905 7 1 0.000002204 -0.000178884 -0.000473123 8 1 0.000078697 0.000197185 0.000331604 9 1 0.000128617 0.000081552 -0.000080591 10 1 0.000093173 0.000065900 -0.000063318 11 1 -0.000284473 -0.000183515 0.000206851 12 1 -0.000295971 -0.000178082 -0.001496374 13 1 -0.000067517 0.001511922 0.000292005 14 1 0.000453248 -0.000716427 -0.001332296 ------------------------------------------------------------------- Cartesian Forces: Max 0.002253412 RMS 0.000735058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002208272 RMS 0.000593172 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 45 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00272 0.00322 0.01576 0.03897 0.04141 Eigenvalues --- 0.04490 0.04725 0.04800 0.04966 0.05343 Eigenvalues --- 0.05519 0.11284 0.12090 0.12536 0.12851 Eigenvalues --- 0.13142 0.14373 0.14984 0.15462 0.17155 Eigenvalues --- 0.17753 0.18120 0.19828 0.27280 0.28199 Eigenvalues --- 0.30543 0.33813 0.33913 0.34056 0.34242 Eigenvalues --- 0.34372 0.34566 0.34742 0.34939 0.35170 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.24345397D-04 EMin= 2.72300765D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02071870 RMS(Int)= 0.00036237 Iteration 2 RMS(Cart)= 0.00034512 RMS(Int)= 0.00005960 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00005960 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90361 -0.00006 0.00000 0.00029 0.00029 2.90390 R2 2.06432 -0.00015 0.00000 -0.00022 -0.00022 2.06410 R3 2.06421 0.00024 0.00000 0.00020 0.00020 2.06441 R4 2.06839 -0.00019 0.00000 -0.00023 -0.00023 2.06815 R5 2.88490 -0.00059 0.00000 -0.00267 -0.00267 2.88223 R6 2.89070 0.00089 0.00000 0.00031 0.00031 2.89101 R7 2.06766 -0.00006 0.00000 0.00044 0.00044 2.06810 R8 3.76327 -0.00023 0.00000 -0.00037 -0.00037 3.76289 R9 2.05321 -0.00005 0.00000 0.00002 0.00002 2.05323 R10 2.05581 0.00017 0.00000 0.00040 0.00040 2.05621 R11 2.06392 -0.00008 0.00000 0.00008 0.00008 2.06400 R12 2.06826 -0.00006 0.00000 -0.00002 -0.00002 2.06825 R13 2.06311 0.00008 0.00000 -0.00038 -0.00038 2.06273 A1 1.92708 -0.00018 0.00000 -0.00010 -0.00010 1.92697 A2 1.94329 0.00077 0.00000 0.00117 0.00117 1.94446 A3 1.94572 -0.00060 0.00000 -0.00108 -0.00108 1.94464 A4 1.88423 -0.00020 0.00000 -0.00052 -0.00052 1.88371 A5 1.87624 0.00029 0.00000 0.00052 0.00052 1.87676 A6 1.88472 -0.00008 0.00000 -0.00000 -0.00000 1.88472 A7 1.91500 -0.00146 0.00000 -0.01021 -0.01033 1.90467 A8 1.93267 0.00221 0.00000 0.02246 0.02251 1.95518 A9 1.89110 -0.00049 0.00000 -0.01621 -0.01628 1.87482 A10 1.95701 -0.00089 0.00000 0.00066 0.00069 1.95770 A11 1.87521 0.00109 0.00000 0.00053 0.00039 1.87560 A12 1.89065 -0.00047 0.00000 0.00154 0.00163 1.89228 A13 1.97041 -0.00028 0.00000 0.00073 0.00055 1.97096 A14 1.96900 -0.00042 0.00000 -0.01245 -0.01251 1.95649 A15 1.95760 0.00041 0.00000 0.01062 0.01055 1.96815 A16 1.82977 -0.00009 0.00000 -0.02069 -0.02087 1.80890 A17 1.81428 0.00039 0.00000 0.02216 0.02198 1.83626 A18 1.91247 0.00003 0.00000 0.00038 0.00043 1.91289 A19 1.93551 -0.00029 0.00000 -0.00078 -0.00078 1.93474 A20 1.93525 -0.00023 0.00000 -0.00053 -0.00053 1.93471 A21 1.94063 0.00064 0.00000 0.00104 0.00104 1.94167 A22 1.88053 0.00017 0.00000 -0.00019 -0.00019 1.88034 A23 1.88360 -0.00014 0.00000 0.00011 0.00011 1.88370 A24 1.88608 -0.00016 0.00000 0.00036 0.00036 1.88644 D1 3.13805 -0.00035 0.00000 0.00953 0.00946 -3.13567 D2 0.96856 0.00028 0.00000 0.00031 0.00028 0.96884 D3 -1.10265 -0.00014 0.00000 -0.00477 -0.00468 -1.10733 D4 -1.05233 -0.00022 0.00000 0.00957 0.00951 -1.04282 D5 3.06136 0.00041 0.00000 0.00036 0.00033 3.06169 D6 0.99015 -0.00001 0.00000 -0.00473 -0.00463 0.98552 D7 1.05370 -0.00021 0.00000 0.00964 0.00957 1.06328 D8 -1.11579 0.00042 0.00000 0.00042 0.00040 -1.11539 D9 3.09618 0.00000 0.00000 -0.00466 -0.00457 3.09162 D10 2.76460 -0.00033 0.00000 0.00000 0.00000 2.76460 D11 0.69399 0.00029 0.00000 0.03518 0.03512 0.72912 D12 -1.47585 0.00026 0.00000 0.03603 0.03609 -1.43976 D13 -1.36332 0.00083 0.00000 0.02195 0.02193 -1.34139 D14 2.84926 0.00145 0.00000 0.05713 0.05705 2.90631 D15 0.67942 0.00142 0.00000 0.05798 0.05802 0.73743 D16 0.71218 0.00043 0.00000 0.02456 0.02458 0.73676 D17 -1.35842 0.00105 0.00000 0.05974 0.05970 -1.29872 D18 2.75492 0.00102 0.00000 0.06059 0.06067 2.81558 D19 -1.05482 -0.00038 0.00000 0.00515 0.00516 -1.04967 D20 1.03364 -0.00051 0.00000 0.00405 0.00405 1.03769 D21 3.13248 -0.00043 0.00000 0.00485 0.00485 3.13733 D22 3.08304 0.00054 0.00000 0.00151 0.00146 3.08450 D23 -1.11168 0.00040 0.00000 0.00041 0.00036 -1.11132 D24 0.98716 0.00048 0.00000 0.00120 0.00116 0.98831 D25 1.01666 0.00003 0.00000 -0.00052 -0.00048 1.01618 D26 3.10512 -0.00011 0.00000 -0.00162 -0.00158 3.10354 D27 -1.07923 -0.00003 0.00000 -0.00083 -0.00079 -1.08001 Item Value Threshold Converged? Maximum Force 0.002074 0.000450 NO RMS Force 0.000594 0.000300 NO Maximum Displacement 0.077777 0.001800 NO RMS Displacement 0.020701 0.001200 NO Predicted change in Energy=-2.163836D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081858 -0.541313 -0.112070 2 6 0 0.113534 0.040869 1.296568 3 6 0 1.560015 -0.173928 1.729959 4 35 0 2.133436 1.079287 3.167202 5 6 0 -0.882593 -0.541328 2.301181 6 1 0 -1.111222 -0.393142 -0.446013 7 1 0 0.579325 -0.061266 -0.837200 8 1 0 0.119408 -1.616892 -0.131462 9 1 0 -1.909942 -0.325515 1.999636 10 1 0 -0.776575 -1.628506 2.369498 11 1 0 -0.729906 -0.122702 3.297634 12 1 0 -0.052746 1.120553 1.230802 13 1 0 2.261659 0.022266 0.923899 14 1 0 1.735573 -1.169477 2.132482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536677 0.000000 3 C 2.494752 1.525211 0.000000 4 Br 4.276388 2.942378 1.991238 0.000000 5 C 2.542628 1.529859 2.535273 3.531687 0.000000 6 H 1.092274 2.173702 3.452305 5.074561 2.760671 7 H 1.092438 2.186403 2.750409 4.444250 3.495296 8 H 1.094419 2.188030 2.760865 4.712417 2.842287 9 H 2.801386 2.173246 3.483720 4.436844 1.092223 10 H 2.796927 2.174922 2.825678 4.054212 1.094470 11 H 3.495895 2.177708 2.775602 3.108137 1.091549 12 H 2.136809 1.094391 2.127401 2.920742 2.143876 13 H 2.623533 2.180291 1.086521 2.483172 3.478629 14 H 2.955614 2.189679 1.088101 2.507166 2.697744 6 7 8 9 10 6 H 0.000000 7 H 1.766669 0.000000 8 H 1.763790 1.769056 0.000000 9 H 2.573660 3.783374 3.213642 0.000000 10 H 3.092768 3.818065 2.656637 1.766098 0.000000 11 H 3.772722 4.337593 3.835705 1.765904 1.769480 12 H 2.494665 2.464314 3.062516 2.476166 3.062332 13 H 3.664089 2.436944 2.896526 4.322085 3.747755 14 H 3.918618 3.374026 2.817376 3.744289 2.564716 11 12 13 14 11 H 0.000000 12 H 2.505198 0.000000 13 H 3.821661 2.580095 0.000000 14 H 2.920942 3.042260 1.776989 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2279961 1.3573204 1.2130639 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 325.1030038478 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.35D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.001829 -0.003606 0.002252 Rot= 0.999998 -0.001132 0.001137 0.001371 Ang= -0.24 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04948768 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000425540 -0.001847735 0.000833975 2 6 0.000343319 0.002068489 -0.000409496 3 6 0.000642397 0.000909209 -0.001434876 4 35 -0.000489501 -0.001096074 0.001167910 5 6 -0.000037503 0.000039842 -0.000059857 6 1 -0.000046657 -0.000008455 0.000005737 7 1 -0.000009776 -0.000030145 0.000032658 8 1 -0.000021710 -0.000025993 -0.000011845 9 1 0.000027112 -0.000011970 -0.000027605 10 1 0.000013529 -0.000015168 0.000037497 11 1 0.000020178 -0.000029319 -0.000022467 12 1 -0.000028497 -0.000023426 -0.000055708 13 1 0.000005505 0.000034748 -0.000019975 14 1 0.000007144 0.000035997 -0.000035947 ------------------------------------------------------------------- Cartesian Forces: Max 0.002068489 RMS 0.000597302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002148232 RMS 0.000443192 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 45 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.15D-04 DEPred=-2.16D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 1.0163D+00 4.2403D-01 Trust test= 9.93D-01 RLast= 1.41D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00272 0.00322 0.01600 0.03869 0.04143 Eigenvalues --- 0.04479 0.04737 0.04802 0.04967 0.05346 Eigenvalues --- 0.05515 0.11269 0.12088 0.12534 0.12840 Eigenvalues --- 0.13108 0.14383 0.14982 0.15480 0.17172 Eigenvalues --- 0.17706 0.18146 0.19884 0.27338 0.28215 Eigenvalues --- 0.30554 0.33814 0.33913 0.34057 0.34244 Eigenvalues --- 0.34381 0.34569 0.34750 0.34939 0.35174 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.83590466D-07 EMin= 2.72147369D-03 Quartic linear search produced a step of 0.01206. Iteration 1 RMS(Cart)= 0.00127611 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90390 -0.00000 0.00000 0.00015 0.00016 2.90405 R2 2.06410 0.00004 -0.00000 0.00015 0.00014 2.06424 R3 2.06441 -0.00004 0.00000 -0.00013 -0.00013 2.06428 R4 2.06815 0.00002 -0.00000 0.00006 0.00005 2.06821 R5 2.88223 0.00008 -0.00003 0.00029 0.00026 2.88249 R6 2.89101 -0.00006 0.00000 -0.00028 -0.00028 2.89074 R7 2.06810 -0.00002 0.00001 -0.00007 -0.00006 2.06804 R8 3.76289 0.00001 -0.00000 0.00009 0.00008 3.76298 R9 2.05323 0.00002 0.00000 0.00005 0.00005 2.05328 R10 2.05621 -0.00004 0.00000 -0.00014 -0.00014 2.05608 R11 2.06400 -0.00002 0.00000 -0.00007 -0.00006 2.06394 R12 2.06825 0.00002 -0.00000 0.00004 0.00004 2.06829 R13 2.06273 -0.00003 -0.00000 -0.00005 -0.00006 2.06267 A1 1.92697 -0.00002 -0.00000 -0.00017 -0.00018 1.92680 A2 1.94446 -0.00000 0.00001 0.00008 0.00009 1.94455 A3 1.94464 0.00002 -0.00001 0.00013 0.00012 1.94476 A4 1.88371 0.00002 -0.00001 0.00017 0.00017 1.88388 A5 1.87676 -0.00001 0.00001 -0.00027 -0.00026 1.87649 A6 1.88472 -0.00001 -0.00000 0.00005 0.00005 1.88478 A7 1.90467 0.00019 -0.00012 -0.00049 -0.00062 1.90406 A8 1.95518 -0.00090 0.00027 -0.00047 -0.00020 1.95498 A9 1.87482 0.00068 -0.00020 -0.00018 -0.00038 1.87444 A10 1.95770 0.00009 0.00001 0.00039 0.00039 1.95810 A11 1.87560 0.00002 0.00000 0.00043 0.00043 1.87603 A12 1.89228 -0.00002 0.00002 0.00035 0.00037 1.89265 A13 1.97096 0.00005 0.00001 0.00030 0.00031 1.97127 A14 1.95649 0.00039 -0.00015 -0.00034 -0.00049 1.95600 A15 1.96815 -0.00042 0.00013 0.00010 0.00023 1.96838 A16 1.80890 0.00079 -0.00025 -0.00019 -0.00044 1.80846 A17 1.83626 -0.00080 0.00027 0.00007 0.00033 1.83659 A18 1.91289 0.00001 0.00001 0.00006 0.00007 1.91296 A19 1.93474 -0.00003 -0.00001 -0.00013 -0.00014 1.93460 A20 1.93471 0.00002 -0.00001 0.00011 0.00010 1.93482 A21 1.94167 -0.00001 0.00001 -0.00002 -0.00000 1.94167 A22 1.88034 0.00001 -0.00000 0.00010 0.00009 1.88043 A23 1.88370 0.00003 0.00000 0.00030 0.00030 1.88400 A24 1.88644 -0.00002 0.00000 -0.00035 -0.00035 1.88609 D1 -3.13567 -0.00029 0.00011 0.00136 0.00147 -3.13420 D2 0.96884 0.00008 0.00000 0.00155 0.00156 0.97040 D3 -1.10733 0.00020 -0.00006 0.00151 0.00145 -1.10588 D4 -1.04282 -0.00028 0.00011 0.00151 0.00163 -1.04120 D5 3.06169 0.00009 0.00000 0.00171 0.00171 3.06340 D6 0.98552 0.00021 -0.00006 0.00166 0.00161 0.98712 D7 1.06328 -0.00028 0.00012 0.00173 0.00184 1.06512 D8 -1.11539 0.00010 0.00000 0.00192 0.00193 -1.11347 D9 3.09162 0.00022 -0.00006 0.00188 0.00182 3.09344 D10 2.76460 0.00215 0.00000 0.00000 0.00000 2.76460 D11 0.72912 0.00084 0.00042 0.00027 0.00069 0.72981 D12 -1.43976 0.00085 0.00044 0.00038 0.00081 -1.43895 D13 -1.34139 0.00119 0.00026 -0.00070 -0.00043 -1.34182 D14 2.90631 -0.00011 0.00069 -0.00043 0.00026 2.90657 D15 0.73743 -0.00011 0.00070 -0.00032 0.00038 0.73782 D16 0.73676 0.00123 0.00030 0.00024 0.00054 0.73730 D17 -1.29872 -0.00007 0.00072 0.00051 0.00123 -1.29750 D18 2.81558 -0.00007 0.00073 0.00062 0.00135 2.81693 D19 -1.04967 -0.00021 0.00006 0.00200 0.00207 -1.04760 D20 1.03769 -0.00020 0.00005 0.00211 0.00216 1.03985 D21 3.13733 -0.00022 0.00006 0.00173 0.00179 3.13911 D22 3.08450 0.00015 0.00002 0.00271 0.00273 3.08723 D23 -1.11132 0.00016 0.00000 0.00282 0.00282 -1.10850 D24 0.98831 0.00014 0.00001 0.00244 0.00245 0.99076 D25 1.01618 0.00008 -0.00001 0.00173 0.00172 1.01790 D26 3.10354 0.00009 -0.00002 0.00183 0.00182 3.10536 D27 -1.08001 0.00007 -0.00001 0.00145 0.00144 -1.07857 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.003867 0.001800 NO RMS Displacement 0.001276 0.001200 NO Predicted change in Energy=-3.220726D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081771 -0.541096 -0.111731 2 6 0 0.113327 0.041103 1.297030 3 6 0 1.560075 -0.173973 1.729871 4 35 0 2.134766 1.078681 3.167157 5 6 0 -0.882843 -0.541443 2.301174 6 1 0 -1.110823 -0.391619 -0.446300 7 1 0 0.580555 -0.062175 -0.836458 8 1 0 0.117805 -1.617023 -0.130856 9 1 0 -1.910130 -0.327562 1.998167 10 1 0 -0.775178 -1.628382 2.371035 11 1 0 -0.731705 -0.121618 3.297325 12 1 0 -0.053124 1.120703 1.230859 13 1 0 2.261085 0.023072 0.923431 14 1 0 1.736072 -1.169763 2.131410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536759 0.000000 3 C 2.494381 1.525348 0.000000 4 Br 4.276427 2.942815 1.991282 0.000000 5 C 2.542406 1.529712 2.535600 3.532803 0.000000 6 H 1.092350 2.173704 3.452069 5.074712 2.760984 7 H 1.092369 2.186491 2.749182 4.443655 3.495134 8 H 1.094447 2.188210 2.761312 4.712945 2.841291 9 H 2.800030 2.172990 3.483948 4.439059 1.092189 10 H 2.797702 2.174882 2.824855 4.053366 1.094490 11 H 3.495718 2.177553 2.777033 3.110357 1.091519 12 H 2.136574 1.094359 2.127818 2.921965 2.144000 13 H 2.622751 2.180084 1.086548 2.482856 3.478669 14 H 2.954904 2.189906 1.088029 2.507435 2.698577 6 7 8 9 10 6 H 0.000000 7 H 1.766781 0.000000 8 H 1.763703 1.769058 0.000000 9 H 2.572628 3.782730 3.210603 0.000000 10 H 3.095096 3.818250 2.656503 1.766149 0.000000 11 H 3.772447 4.337479 3.835405 1.766044 1.769249 12 H 2.493734 2.464660 3.062455 2.476834 3.062488 13 H 3.663045 2.434884 2.897428 4.321694 3.747233 14 H 3.918534 3.371975 2.817211 3.744576 2.564006 11 12 13 14 11 H 0.000000 12 H 2.504819 0.000000 13 H 3.822709 2.579703 0.000000 14 H 2.923678 3.042770 1.776994 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2280985 1.3569938 1.2127743 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 325.0796879900 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.35D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000157 0.000466 0.000431 Rot= 1.000000 -0.000049 -0.000102 0.000133 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) = -2732.04948802 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000540481 -0.001891658 0.000853636 2 6 0.000462036 0.001957233 -0.000530422 3 6 0.000603727 0.001056686 -0.001502387 4 35 -0.000522573 -0.001117332 0.001182228 5 6 -0.000007538 0.000017887 -0.000001698 6 1 -0.000000221 -0.000003391 0.000003118 7 1 0.000000436 -0.000005226 0.000003314 8 1 -0.000000345 -0.000005589 -0.000001048 9 1 0.000003584 -0.000003705 -0.000004071 10 1 0.000002788 -0.000005944 0.000005469 11 1 0.000004029 -0.000004404 -0.000002671 12 1 -0.000003889 -0.000002530 -0.000002206 13 1 0.000001932 0.000001047 -0.000002787 14 1 -0.000003484 0.000006925 -0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.001957233 RMS 0.000609116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002183141 RMS 0.000449505 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 45 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.35D-07 DEPred=-3.22D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 8.64D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00258 0.00322 0.01600 0.03952 0.04164 Eigenvalues --- 0.04463 0.04716 0.04803 0.04937 0.05335 Eigenvalues --- 0.05501 0.11264 0.12088 0.12580 0.12845 Eigenvalues --- 0.13093 0.14387 0.14959 0.15428 0.17172 Eigenvalues --- 0.17715 0.18151 0.19899 0.27511 0.28204 Eigenvalues --- 0.30732 0.33817 0.33913 0.34058 0.34198 Eigenvalues --- 0.34333 0.34520 0.34696 0.34955 0.35118 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.50513392D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10761 -0.10761 Iteration 1 RMS(Cart)= 0.00013664 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90405 0.00000 0.00002 -0.00000 0.00002 2.90407 R2 2.06424 -0.00000 0.00002 -0.00002 -0.00000 2.06424 R3 2.06428 -0.00000 -0.00001 -0.00000 -0.00001 2.06426 R4 2.06821 0.00000 0.00001 0.00001 0.00001 2.06822 R5 2.88249 -0.00001 0.00003 -0.00006 -0.00003 2.88246 R6 2.89074 -0.00001 -0.00003 0.00001 -0.00002 2.89072 R7 2.06804 -0.00000 -0.00001 0.00000 -0.00000 2.06803 R8 3.76298 -0.00000 0.00001 -0.00000 0.00001 3.76298 R9 2.05328 0.00000 0.00001 0.00000 0.00001 2.05329 R10 2.05608 -0.00001 -0.00001 -0.00001 -0.00002 2.05606 R11 2.06394 -0.00000 -0.00001 -0.00000 -0.00001 2.06393 R12 2.06829 0.00001 0.00000 0.00002 0.00002 2.06831 R13 2.06267 -0.00000 -0.00001 -0.00000 -0.00001 2.06266 A1 1.92680 -0.00000 -0.00002 -0.00001 -0.00003 1.92677 A2 1.94455 0.00000 0.00001 -0.00000 0.00001 1.94456 A3 1.94476 0.00000 0.00001 0.00000 0.00001 1.94477 A4 1.88388 0.00000 0.00002 0.00002 0.00004 1.88392 A5 1.87649 -0.00000 -0.00003 0.00001 -0.00002 1.87647 A6 1.88478 -0.00000 0.00001 -0.00001 -0.00001 1.88477 A7 1.90406 0.00025 -0.00007 0.00008 0.00002 1.90407 A8 1.95498 -0.00090 -0.00002 0.00003 0.00000 1.95499 A9 1.87444 0.00069 -0.00004 -0.00000 -0.00004 1.87440 A10 1.95810 0.00004 0.00004 -0.00002 0.00002 1.95812 A11 1.87603 -0.00000 0.00005 -0.00002 0.00003 1.87606 A12 1.89265 -0.00002 0.00004 -0.00006 -0.00002 1.89263 A13 1.97127 -0.00001 0.00003 -0.00004 -0.00001 1.97126 A14 1.95600 0.00044 -0.00005 0.00007 0.00002 1.95601 A15 1.96838 -0.00044 0.00002 -0.00005 -0.00002 1.96836 A16 1.80846 0.00083 -0.00005 0.00005 0.00001 1.80847 A17 1.83659 -0.00079 0.00004 -0.00004 -0.00001 1.83658 A18 1.91296 0.00001 0.00001 0.00001 0.00002 1.91298 A19 1.93460 -0.00000 -0.00002 0.00001 -0.00000 1.93459 A20 1.93482 0.00000 0.00001 -0.00001 0.00001 1.93482 A21 1.94167 -0.00000 -0.00000 -0.00001 -0.00001 1.94166 A22 1.88043 0.00000 0.00001 -0.00001 0.00000 1.88043 A23 1.88400 0.00001 0.00003 0.00003 0.00006 1.88406 A24 1.88609 -0.00000 -0.00004 -0.00002 -0.00005 1.88604 D1 -3.13420 -0.00030 0.00016 0.00002 0.00017 -3.13403 D2 0.97040 0.00009 0.00017 -0.00003 0.00014 0.97053 D3 -1.10588 0.00020 0.00016 0.00003 0.00019 -1.10569 D4 -1.04120 -0.00030 0.00017 0.00003 0.00021 -1.04099 D5 3.06340 0.00009 0.00018 -0.00001 0.00017 3.06357 D6 0.98712 0.00021 0.00017 0.00005 0.00022 0.98735 D7 1.06512 -0.00030 0.00020 0.00001 0.00021 1.06533 D8 -1.11347 0.00009 0.00021 -0.00003 0.00017 -1.11329 D9 3.09344 0.00021 0.00020 0.00003 0.00023 3.09367 D10 2.76460 0.00218 0.00000 0.00000 0.00000 2.76460 D11 0.72981 0.00084 0.00007 -0.00008 -0.00001 0.72980 D12 -1.43895 0.00083 0.00009 -0.00012 -0.00003 -1.43898 D13 -1.34182 0.00124 -0.00005 0.00008 0.00003 -1.34179 D14 2.90657 -0.00010 0.00003 -0.00001 0.00002 2.90659 D15 0.73782 -0.00011 0.00004 -0.00004 -0.00000 0.73781 D16 0.73730 0.00124 0.00006 -0.00003 0.00003 0.73733 D17 -1.29750 -0.00010 0.00013 -0.00011 0.00002 -1.29748 D18 2.81693 -0.00011 0.00015 -0.00015 -0.00000 2.81693 D19 -1.04760 -0.00020 0.00022 0.00010 0.00032 -1.04728 D20 1.03985 -0.00020 0.00023 0.00009 0.00032 1.04018 D21 3.13911 -0.00020 0.00019 0.00006 0.00025 3.13937 D22 3.08723 0.00011 0.00029 -0.00001 0.00028 3.08752 D23 -1.10850 0.00011 0.00030 -0.00002 0.00029 -1.10821 D24 0.99076 0.00010 0.00026 -0.00005 0.00022 0.99098 D25 1.01790 0.00010 0.00019 0.00007 0.00026 1.01816 D26 3.10536 0.00010 0.00020 0.00006 0.00026 3.10561 D27 -1.07857 0.00009 0.00016 0.00003 0.00019 -1.07838 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000467 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-7.763396D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5368 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0924 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0924 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5253 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5297 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0944 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9913 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0865 -DE/DX = 0.0 ! ! R10 R(3,14) 1.088 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0922 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0945 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.3973 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.4147 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.4265 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.9381 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.5152 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9898 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.0943 -DE/DX = 0.0003 ! ! A8 A(1,2,5) 112.0122 -DE/DX = -0.0009 ! ! A9 A(1,2,12) 107.3976 -DE/DX = 0.0007 ! ! A10 A(3,2,5) 112.1907 -DE/DX = 0.0 ! ! A11 A(3,2,12) 107.4888 -DE/DX = 0.0 ! ! A12 A(5,2,12) 108.441 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.9453 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.0703 -DE/DX = 0.0004 ! ! A15 A(2,3,14) 112.78 -DE/DX = -0.0004 ! ! A16 A(4,3,13) 103.6172 -DE/DX = 0.0008 ! ! A17 A(4,3,14) 105.229 -DE/DX = -0.0008 ! ! A18 A(13,3,14) 109.6045 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.8442 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.8568 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.2495 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.7407 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.9452 -DE/DX = 0.0 ! ! A24 A(10,5,11) 108.0651 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.5765 -DE/DX = -0.0003 ! ! D2 D(6,1,2,5) 55.5997 -DE/DX = 0.0001 ! ! D3 D(6,1,2,12) -63.3623 -DE/DX = 0.0002 ! ! D4 D(7,1,2,3) -59.6563 -DE/DX = -0.0003 ! ! D5 D(7,1,2,5) 175.52 -DE/DX = 0.0001 ! ! D6 D(7,1,2,12) 56.558 -DE/DX = 0.0002 ! ! D7 D(8,1,2,3) 61.0268 -DE/DX = -0.0003 ! ! D8 D(8,1,2,5) -63.7969 -DE/DX = 0.0001 ! ! D9 D(8,1,2,12) 177.241 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 158.4 -DE/DX = 0.0022 ! ! D11 D(1,2,3,13) 41.8149 -DE/DX = 0.0008 ! ! D12 D(1,2,3,14) -82.4457 -DE/DX = 0.0008 ! ! D13 D(5,2,3,4) -76.8806 -DE/DX = 0.0012 ! ! D14 D(5,2,3,13) 166.5343 -DE/DX = -0.0001 ! ! D15 D(5,2,3,14) 42.2737 -DE/DX = -0.0001 ! ! D16 D(12,2,3,4) 42.244 -DE/DX = 0.0012 ! ! D17 D(12,2,3,13) -74.3411 -DE/DX = -0.0001 ! ! D18 D(12,2,3,14) 161.3984 -DE/DX = -0.0001 ! ! D19 D(1,2,5,9) -60.0231 -DE/DX = -0.0002 ! ! D20 D(1,2,5,10) 59.5792 -DE/DX = -0.0002 ! ! D21 D(1,2,5,11) 179.8579 -DE/DX = -0.0002 ! ! D22 D(3,2,5,9) 176.8855 -DE/DX = 0.0001 ! ! D23 D(3,2,5,10) -63.5121 -DE/DX = 0.0001 ! ! D24 D(3,2,5,11) 56.7666 -DE/DX = 0.0001 ! ! D25 D(12,2,5,9) 58.3214 -DE/DX = 0.0001 ! ! D26 D(12,2,5,10) 177.9238 -DE/DX = 0.0001 ! ! D27 D(12,2,5,11) -61.7975 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00823048 RMS(Int)= 0.00624107 Iteration 2 RMS(Cart)= 0.00007023 RMS(Int)= 0.00624083 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00624083 Iteration 1 RMS(Cart)= 0.00518816 RMS(Int)= 0.00394023 Iteration 2 RMS(Cart)= 0.00327253 RMS(Int)= 0.00437473 Iteration 3 RMS(Cart)= 0.00206483 RMS(Int)= 0.00501409 Iteration 4 RMS(Cart)= 0.00130306 RMS(Int)= 0.00551492 Iteration 5 RMS(Cart)= 0.00082242 RMS(Int)= 0.00585958 Iteration 6 RMS(Cart)= 0.00051911 RMS(Int)= 0.00608648 Iteration 7 RMS(Cart)= 0.00032768 RMS(Int)= 0.00623300 Iteration 8 RMS(Cart)= 0.00020684 RMS(Int)= 0.00632670 Iteration 9 RMS(Cart)= 0.00013057 RMS(Int)= 0.00638632 Iteration 10 RMS(Cart)= 0.00008242 RMS(Int)= 0.00642413 Iteration 11 RMS(Cart)= 0.00005203 RMS(Int)= 0.00644807 Iteration 12 RMS(Cart)= 0.00003285 RMS(Int)= 0.00646321 Iteration 13 RMS(Cart)= 0.00002073 RMS(Int)= 0.00647278 Iteration 14 RMS(Cart)= 0.00001309 RMS(Int)= 0.00647882 Iteration 15 RMS(Cart)= 0.00000826 RMS(Int)= 0.00648264 Iteration 16 RMS(Cart)= 0.00000522 RMS(Int)= 0.00648505 Iteration 17 RMS(Cart)= 0.00000329 RMS(Int)= 0.00648657 Iteration 18 RMS(Cart)= 0.00000208 RMS(Int)= 0.00648753 Iteration 19 RMS(Cart)= 0.00000131 RMS(Int)= 0.00648814 Iteration 20 RMS(Cart)= 0.00000083 RMS(Int)= 0.00648852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091936 -0.550147 -0.106022 2 6 0 0.121443 0.055398 1.290235 3 6 0 1.568622 -0.158301 1.722258 4 35 0 2.119613 1.043132 3.211794 5 6 0 -0.874824 -0.535508 2.289374 6 1 0 -1.125260 -0.406041 -0.429620 7 1 0 0.560944 -0.083513 -0.847170 8 1 0 0.107337 -1.626310 -0.109827 9 1 0 -1.902225 -0.324914 1.984471 10 1 0 -0.762580 -1.622248 2.355198 11 1 0 -0.728126 -0.119053 3.287598 12 1 0 -0.047871 1.134934 1.230614 13 1 0 2.279600 0.039639 0.924798 14 1 0 1.733371 -1.158161 2.118413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536798 0.000000 3 C 2.500720 1.525332 0.000000 4 Br 4.293878 2.942905 1.991419 0.000000 5 C 2.520129 1.529705 2.536599 3.508506 0.000000 6 H 1.092356 2.173728 3.456726 5.088143 2.733570 7 H 1.092383 2.186540 2.760973 4.491544 3.479029 8 H 1.094464 2.188268 2.765310 4.712573 2.812589 9 H 2.774533 2.172978 3.484723 4.421883 1.092185 10 H 2.767087 2.174889 2.824581 4.018090 1.094503 11 H 3.479545 2.177535 2.779727 3.076693 1.091515 12 H 2.151286 1.094358 2.127727 2.937939 2.143641 13 H 2.652285 2.188934 1.086561 2.502588 3.484718 14 H 2.941009 2.181035 1.088025 2.488042 2.686933 6 7 8 9 10 6 H 0.000000 7 H 1.766821 0.000000 8 H 1.763695 1.769084 0.000000 9 H 2.537339 3.760806 3.180889 0.000000 10 H 3.060377 3.791383 2.614024 1.766155 0.000000 11 H 3.749371 4.331198 3.809504 1.766077 1.769223 12 H 2.508335 2.484443 3.073327 2.477515 3.062279 13 H 3.691361 2.471602 2.926527 4.329372 3.750037 14 H 3.902554 3.365135 2.797893 3.732265 2.549749 11 12 13 14 11 H 0.000000 12 H 2.503280 0.000000 13 H 3.828110 2.590428 0.000000 14 H 2.916455 3.036329 1.777022 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3560260 1.3552094 1.2122829 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 325.3000412574 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.14D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.018754 0.026854 0.014047 Rot= 0.999974 -0.005799 0.003926 0.001685 Ang= -0.83 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) = -2732.04960454 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001491281 0.000510152 -0.000446156 2 6 -0.001055379 -0.000027364 -0.000187370 3 6 -0.001026513 -0.002225542 0.001142934 4 35 -0.000051407 0.000062286 -0.000304398 5 6 0.000434041 0.000965626 0.002255178 6 1 0.000142232 0.000112884 0.000093610 7 1 0.000004005 -0.000183279 -0.000472300 8 1 0.000081385 0.000206759 0.000333391 9 1 0.000132164 0.000076092 -0.000089480 10 1 0.000091899 0.000063493 -0.000053608 11 1 -0.000292609 -0.000193032 0.000197119 12 1 -0.000329287 -0.000198912 -0.001482738 13 1 -0.000088169 0.001475799 0.000366643 14 1 0.000466357 -0.000644962 -0.001352825 ------------------------------------------------------------------- Cartesian Forces: Max 0.002255178 RMS 0.000775355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002387711 RMS 0.000608364 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 46 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00258 0.00322 0.01598 0.03952 0.04164 Eigenvalues --- 0.04472 0.04711 0.04802 0.04934 0.05334 Eigenvalues --- 0.05504 0.11276 0.12090 0.12584 0.12855 Eigenvalues --- 0.13109 0.14375 0.14961 0.15432 0.17158 Eigenvalues --- 0.17713 0.18138 0.19836 0.27513 0.28190 Eigenvalues --- 0.30727 0.33817 0.33913 0.34058 0.34198 Eigenvalues --- 0.34333 0.34520 0.34696 0.34955 0.35117 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.12577384D-04 EMin= 2.58493055D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02062646 RMS(Int)= 0.00035159 Iteration 2 RMS(Cart)= 0.00033541 RMS(Int)= 0.00005750 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005750 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90413 -0.00005 0.00000 0.00059 0.00059 2.90472 R2 2.06425 -0.00015 0.00000 -0.00017 -0.00017 2.06408 R3 2.06430 0.00024 0.00000 0.00003 0.00003 2.06433 R4 2.06824 -0.00019 0.00000 -0.00010 -0.00010 2.06814 R5 2.88246 -0.00052 0.00000 -0.00257 -0.00257 2.87989 R6 2.89072 0.00092 0.00000 0.00015 0.00015 2.89088 R7 2.06804 -0.00006 0.00000 0.00034 0.00034 2.06837 R8 3.76324 -0.00020 0.00000 -0.00017 -0.00017 3.76307 R9 2.05330 -0.00006 0.00000 0.00012 0.00012 2.05342 R10 2.05607 0.00017 0.00000 0.00015 0.00015 2.05622 R11 2.06393 -0.00008 0.00000 -0.00006 -0.00006 2.06387 R12 2.06831 -0.00006 0.00000 0.00020 0.00020 2.06851 R13 2.06266 0.00007 0.00000 -0.00053 -0.00053 2.06214 A1 1.92678 -0.00017 0.00000 -0.00039 -0.00039 1.92639 A2 1.94456 0.00077 0.00000 0.00138 0.00138 1.94594 A3 1.94477 -0.00061 0.00000 -0.00104 -0.00104 1.94373 A4 1.88391 -0.00020 0.00000 -0.00011 -0.00011 1.88380 A5 1.87645 0.00029 0.00000 0.00025 0.00025 1.87670 A6 1.88478 -0.00007 0.00000 -0.00010 -0.00010 1.88468 A7 1.91119 -0.00152 0.00000 -0.01039 -0.01050 1.90069 A8 1.92921 0.00239 0.00000 0.02183 0.02188 1.95109 A9 1.89411 -0.00064 0.00000 -0.01632 -0.01638 1.87773 A10 1.95929 -0.00087 0.00000 0.00109 0.00112 1.96041 A11 1.87593 0.00110 0.00000 0.00131 0.00117 1.87711 A12 1.89218 -0.00048 0.00000 0.00128 0.00137 1.89355 A13 1.97125 -0.00016 0.00000 0.00122 0.00105 1.97230 A14 1.96862 -0.00053 0.00000 -0.01228 -0.01234 1.95628 A15 1.95577 0.00049 0.00000 0.01007 0.01001 1.96578 A16 1.83176 -0.00032 0.00000 -0.02031 -0.02047 1.81130 A17 1.81335 0.00053 0.00000 0.02147 0.02130 1.83465 A18 1.91299 0.00003 0.00000 0.00064 0.00068 1.91368 A19 1.93459 -0.00031 0.00000 -0.00105 -0.00105 1.93354 A20 1.93482 -0.00022 0.00000 -0.00035 -0.00035 1.93447 A21 1.94166 0.00066 0.00000 0.00109 0.00109 1.94274 A22 1.88043 0.00017 0.00000 -0.00011 -0.00011 1.88032 A23 1.88406 -0.00014 0.00000 0.00089 0.00089 1.88495 A24 1.88604 -0.00017 0.00000 -0.00045 -0.00045 1.88559 D1 3.14053 -0.00028 0.00000 0.01155 0.01148 -3.13118 D2 0.97317 0.00025 0.00000 0.00247 0.00245 0.97562 D3 -1.09971 -0.00018 0.00000 -0.00195 -0.00186 -1.10157 D4 -1.04962 -0.00015 0.00000 0.01205 0.01199 -1.03763 D5 3.06621 0.00038 0.00000 0.00298 0.00296 3.06917 D6 0.99333 -0.00005 0.00000 -0.00145 -0.00135 0.99198 D7 1.05672 -0.00014 0.00000 0.01216 0.01210 1.06881 D8 -1.11064 0.00039 0.00000 0.00309 0.00306 -1.10757 D9 3.09966 -0.00004 0.00000 -0.00134 -0.00124 3.09842 D10 2.82743 -0.00082 0.00000 0.00000 0.00000 2.82743 D11 0.75391 0.00009 0.00000 0.03428 0.03423 0.78814 D12 -1.41490 0.00008 0.00000 0.03507 0.03512 -1.37978 D13 -1.30610 0.00054 0.00000 0.02126 0.02124 -1.28486 D14 2.90357 0.00145 0.00000 0.05554 0.05546 2.95903 D15 0.73476 0.00144 0.00000 0.05633 0.05636 0.79112 D16 0.77307 0.00015 0.00000 0.02433 0.02435 0.79742 D17 -1.30044 0.00105 0.00000 0.05860 0.05857 -1.24187 D18 2.81393 0.00105 0.00000 0.05939 0.05947 2.87340 D19 -1.05311 -0.00032 0.00000 0.00950 0.00951 -1.04361 D20 1.03434 -0.00046 0.00000 0.00844 0.00844 1.04279 D21 3.13353 -0.00038 0.00000 0.00836 0.00837 -3.14128 D22 3.09057 0.00052 0.00000 0.00631 0.00627 3.09684 D23 -1.10516 0.00039 0.00000 0.00525 0.00521 -1.09995 D24 0.99403 0.00047 0.00000 0.00518 0.00513 0.99917 D25 1.02095 0.00000 0.00000 0.00321 0.00325 1.02420 D26 3.10841 -0.00013 0.00000 0.00215 0.00219 3.11059 D27 -1.07559 -0.00005 0.00000 0.00207 0.00211 -1.07348 Item Value Threshold Converged? Maximum Force 0.002053 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.078547 0.001800 NO RMS Displacement 0.020605 0.001200 NO Predicted change in Energy=-2.103002D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083672 -0.552755 -0.108672 2 6 0 0.114749 0.046374 1.292893 3 6 0 1.562018 -0.166256 1.720312 4 35 0 2.113685 1.023413 3.218894 5 6 0 -0.879883 -0.529376 2.302579 6 1 0 -1.112605 -0.403978 -0.443643 7 1 0 0.579250 -0.086213 -0.840931 8 1 0 0.112059 -1.629513 -0.113415 9 1 0 -1.907402 -0.323787 1.994781 10 1 0 -0.767227 -1.615093 2.384375 11 1 0 -0.732383 -0.098715 3.294329 12 1 0 -0.052098 1.125516 1.217899 13 1 0 2.262530 0.076414 0.925864 14 1 0 1.749089 -1.177125 2.076848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537111 0.000000 3 C 2.490554 1.523970 0.000000 4 Br 4.287817 2.942758 1.991330 0.000000 5 C 2.539415 1.529786 2.536488 3.494601 0.000000 6 H 1.092265 2.173655 3.448597 5.085329 2.758916 7 H 1.092397 2.187818 2.744486 4.479725 3.493868 8 H 1.094414 2.187763 2.757908 4.706252 2.833951 9 H 2.793373 2.172271 3.483823 4.413903 1.092154 10 H 2.794833 2.174785 2.822320 3.994721 1.094607 11 H 3.493908 2.178171 2.783230 3.060224 1.091235 12 H 2.139482 1.094537 2.127549 2.950427 2.144860 13 H 2.640224 2.179123 1.086625 2.485346 3.483832 14 H 2.919819 2.186916 1.088103 2.505906 2.716989 6 7 8 9 10 6 H 0.000000 7 H 1.766687 0.000000 8 H 1.763743 1.768989 0.000000 9 H 2.565940 3.779039 3.198067 0.000000 10 H 3.095767 3.814849 2.648076 1.766141 0.000000 11 H 3.769641 4.338308 3.830032 1.766395 1.768794 12 H 2.494945 2.470965 3.064235 2.479148 3.063171 13 H 3.673944 2.445699 2.935100 4.323318 3.764025 14 H 3.891005 3.327468 2.771601 3.755642 2.572594 11 12 13 14 11 H 0.000000 12 H 2.504614 0.000000 13 H 3.822278 2.558008 0.000000 14 H 2.966974 3.047003 1.777567 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2944920 1.3623970 1.2154373 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 325.4756835605 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.18D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.001510 -0.002416 0.002557 Rot= 0.999997 -0.001269 0.000907 0.001651 Ang= -0.26 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04981389 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000366026 -0.001462099 0.000726863 2 6 0.000188594 0.001492060 -0.000489573 3 6 0.000494753 0.000834429 -0.000966428 4 35 -0.000323385 -0.000870002 0.000811056 5 6 0.000033366 -0.000110929 -0.000008278 6 1 -0.000012733 0.000013921 -0.000027225 7 1 0.000003587 0.000017832 -0.000014142 8 1 -0.000006968 0.000025961 0.000016762 9 1 -0.000016600 0.000012093 0.000009895 10 1 -0.000009359 0.000035242 -0.000018744 11 1 -0.000028289 0.000026632 0.000001380 12 1 -0.000000734 0.000001479 -0.000039565 13 1 -0.000009747 0.000015617 0.000028975 14 1 0.000053540 -0.000032236 -0.000030975 ------------------------------------------------------------------- Cartesian Forces: Max 0.001492060 RMS 0.000455739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001590798 RMS 0.000329339 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 46 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.09D-04 DEPred=-2.10D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 1.0163D+00 4.1858D-01 Trust test= 9.95D-01 RLast= 1.40D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00259 0.00322 0.01618 0.03929 0.04158 Eigenvalues --- 0.04461 0.04713 0.04804 0.04940 0.05331 Eigenvalues --- 0.05500 0.11265 0.12088 0.12577 0.12843 Eigenvalues --- 0.13104 0.14381 0.14955 0.15432 0.17163 Eigenvalues --- 0.17685 0.18159 0.19902 0.27610 0.28183 Eigenvalues --- 0.30758 0.33817 0.33913 0.34058 0.34193 Eigenvalues --- 0.34332 0.34519 0.34692 0.34960 0.35117 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.04103946D-07 EMin= 2.58508987D-03 Quartic linear search produced a step of 0.01470. Iteration 1 RMS(Cart)= 0.00085615 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000089 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90472 -0.00004 0.00001 -0.00011 -0.00010 2.90462 R2 2.06408 0.00002 -0.00000 0.00008 0.00008 2.06416 R3 2.06433 0.00002 0.00000 0.00006 0.00006 2.06439 R4 2.06814 -0.00003 -0.00000 -0.00007 -0.00007 2.06807 R5 2.87989 0.00017 -0.00004 0.00057 0.00053 2.88041 R6 2.89088 0.00002 0.00000 -0.00002 -0.00002 2.89086 R7 2.06837 0.00000 0.00000 0.00000 0.00001 2.06838 R8 3.76307 0.00000 -0.00000 -0.00015 -0.00015 3.76292 R9 2.05342 -0.00002 0.00000 -0.00006 -0.00006 2.05336 R10 2.05622 0.00003 0.00000 0.00008 0.00008 2.05630 R11 2.06387 0.00002 -0.00000 0.00004 0.00004 2.06392 R12 2.06851 -0.00004 0.00000 -0.00011 -0.00011 2.06840 R13 2.06214 0.00001 -0.00001 0.00003 0.00002 2.06216 A1 1.92639 0.00002 -0.00001 0.00020 0.00020 1.92658 A2 1.94594 -0.00000 0.00002 -0.00003 -0.00001 1.94593 A3 1.94373 -0.00002 -0.00002 -0.00009 -0.00011 1.94363 A4 1.88380 -0.00002 -0.00000 -0.00022 -0.00022 1.88358 A5 1.87670 0.00000 0.00000 0.00004 0.00004 1.87674 A6 1.88468 0.00001 -0.00000 0.00010 0.00010 1.88478 A7 1.90069 0.00014 -0.00015 -0.00039 -0.00055 1.90014 A8 1.95109 -0.00068 0.00032 -0.00048 -0.00016 1.95092 A9 1.87773 0.00052 -0.00024 0.00015 -0.00009 1.87765 A10 1.96041 0.00008 0.00002 0.00024 0.00026 1.96067 A11 1.87711 0.00000 0.00002 0.00009 0.00011 1.87722 A12 1.89355 -0.00001 0.00002 0.00041 0.00043 1.89398 A13 1.97230 0.00011 0.00002 0.00059 0.00061 1.97290 A14 1.95628 0.00029 -0.00018 -0.00035 -0.00053 1.95575 A15 1.96578 -0.00028 0.00015 0.00022 0.00037 1.96614 A16 1.81130 0.00054 -0.00030 -0.00028 -0.00058 1.81072 A17 1.83465 -0.00063 0.00031 0.00013 0.00044 1.83509 A18 1.91368 -0.00002 0.00001 -0.00034 -0.00033 1.91335 A19 1.93354 0.00000 -0.00002 -0.00007 -0.00009 1.93346 A20 1.93447 -0.00001 -0.00001 -0.00002 -0.00003 1.93444 A21 1.94274 0.00001 0.00002 0.00013 0.00015 1.94289 A22 1.88032 -0.00000 -0.00000 -0.00002 -0.00002 1.88030 A23 1.88495 -0.00002 0.00001 -0.00026 -0.00024 1.88471 A24 1.88559 0.00001 -0.00001 0.00023 0.00022 1.88582 D1 -3.13118 -0.00020 0.00017 0.00099 0.00116 -3.13002 D2 0.97562 0.00007 0.00004 0.00130 0.00133 0.97696 D3 -1.10157 0.00015 -0.00003 0.00098 0.00095 -1.10062 D4 -1.03763 -0.00021 0.00018 0.00082 0.00100 -1.03664 D5 3.06917 0.00006 0.00004 0.00113 0.00117 3.07034 D6 0.99198 0.00015 -0.00002 0.00081 0.00079 0.99277 D7 1.06881 -0.00021 0.00018 0.00087 0.00104 1.06986 D8 -1.10757 0.00006 0.00005 0.00118 0.00122 -1.10635 D9 3.09842 0.00015 -0.00002 0.00086 0.00084 3.09926 D10 2.82743 0.00159 0.00000 0.00000 0.00000 2.82743 D11 0.78814 0.00063 0.00050 0.00019 0.00070 0.78884 D12 -1.37978 0.00066 0.00052 0.00074 0.00126 -1.37851 D13 -1.28486 0.00087 0.00031 -0.00074 -0.00043 -1.28529 D14 2.95903 -0.00009 0.00082 -0.00055 0.00027 2.95930 D15 0.79112 -0.00007 0.00083 0.00000 0.00083 0.79195 D16 0.79742 0.00091 0.00036 -0.00003 0.00033 0.79775 D17 -1.24187 -0.00005 0.00086 0.00017 0.00103 -1.24084 D18 2.87340 -0.00003 0.00087 0.00072 0.00159 2.87499 D19 -1.04361 -0.00017 0.00014 0.00011 0.00025 -1.04336 D20 1.04279 -0.00017 0.00012 0.00003 0.00016 1.04294 D21 -3.14128 -0.00015 0.00012 0.00040 0.00052 -3.14076 D22 3.09684 0.00010 0.00009 0.00081 0.00090 3.09774 D23 -1.09995 0.00010 0.00008 0.00073 0.00080 -1.09915 D24 0.99917 0.00012 0.00008 0.00109 0.00117 1.00033 D25 1.02420 0.00006 0.00005 0.00027 0.00032 1.02452 D26 3.11059 0.00005 0.00003 0.00019 0.00023 3.11082 D27 -1.07348 0.00007 0.00003 0.00056 0.00059 -1.07289 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.002909 0.001800 NO RMS Displacement 0.000856 0.001200 YES Predicted change in Energy=-3.007570D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083565 -0.552785 -0.108268 2 6 0 0.114418 0.046583 1.293199 3 6 0 1.562052 -0.166128 1.720333 4 35 0 2.115225 1.023016 3.218673 5 6 0 -0.880264 -0.529518 2.302620 6 1 0 -1.112136 -0.403316 -0.444179 7 1 0 0.580167 -0.086907 -0.840263 8 1 0 0.111364 -1.629651 -0.112459 9 1 0 -1.907772 -0.324509 1.994319 10 1 0 -0.767088 -1.615113 2.384575 11 1 0 -0.733665 -0.098469 3.294350 12 1 0 -0.052429 1.125706 1.217860 13 1 0 2.261938 0.077296 0.925608 14 1 0 1.749863 -1.177300 2.075745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537059 0.000000 3 C 2.490250 1.524249 0.000000 4 Br 4.287932 2.943484 1.991251 0.000000 5 C 2.539223 1.529776 2.536931 3.496064 0.000000 6 H 1.092307 2.173781 3.448573 5.085937 2.759456 7 H 1.092428 2.187784 2.743543 4.479206 3.493777 8 H 1.094374 2.187612 2.757811 4.706223 2.833059 9 H 2.792976 2.172218 3.484226 4.415808 1.092177 10 H 2.794640 2.174716 2.822352 3.995393 1.094551 11 H 3.493829 2.178277 2.784317 3.062617 1.091248 12 H 2.139373 1.094541 2.127878 2.951698 2.145177 13 H 2.639562 2.178970 1.086592 2.484764 3.483937 14 H 2.919142 2.187453 1.088146 2.506225 2.718209 6 7 8 9 10 6 H 0.000000 7 H 1.766603 0.000000 8 H 1.763770 1.769049 0.000000 9 H 2.566227 3.779041 3.196689 0.000000 10 H 3.096669 3.814458 2.647087 1.766103 0.000000 11 H 3.769984 4.338354 3.829483 1.766268 1.768903 12 H 2.494647 2.471129 3.064077 2.479579 3.063340 13 H 3.673102 2.444098 2.935340 4.323201 3.764018 14 H 3.891029 3.325695 2.770837 3.756618 2.573344 11 12 13 14 11 H 0.000000 12 H 2.504895 0.000000 13 H 3.823018 2.557512 0.000000 14 H 2.969307 3.047633 1.777371 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2940791 1.3619482 1.2150349 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 325.4436113429 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.18D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000111 0.000291 0.000439 Rot= 1.000000 -0.000010 -0.000127 0.000127 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) = -2732.04981420 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000396863 -0.001427115 0.000662067 2 6 0.000324745 0.001426925 -0.000454857 3 6 0.000441511 0.000874273 -0.001050877 4 35 -0.000376542 -0.000883045 0.000840560 5 6 0.000014008 -0.000025153 -0.000003712 6 1 0.000000396 0.000003776 0.000000440 7 1 -0.000001355 0.000001662 -0.000002187 8 1 0.000000267 0.000005344 0.000002200 9 1 -0.000007831 0.000005458 0.000004513 10 1 -0.000001813 0.000010807 -0.000003482 11 1 -0.000004034 0.000009442 0.000001352 12 1 0.000002758 -0.000005420 0.000004593 13 1 0.000001308 0.000001027 -0.000000849 14 1 0.000003446 0.000002017 0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.001427115 RMS 0.000454449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001630602 RMS 0.000335662 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 46 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.09D-07 DEPred=-3.01D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 4.83D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00260 0.00321 0.01618 0.03953 0.04170 Eigenvalues --- 0.04486 0.04703 0.04809 0.04958 0.05263 Eigenvalues --- 0.05444 0.11258 0.12086 0.12654 0.12849 Eigenvalues --- 0.13104 0.14318 0.14957 0.15432 0.17159 Eigenvalues --- 0.17659 0.18120 0.19930 0.27370 0.28157 Eigenvalues --- 0.30504 0.33840 0.33902 0.34058 0.34112 Eigenvalues --- 0.34332 0.34479 0.34684 0.34885 0.35146 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.02724551D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00127 -0.00127 Iteration 1 RMS(Cart)= 0.00005054 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90462 -0.00000 -0.00000 -0.00001 -0.00001 2.90461 R2 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R3 2.06439 0.00000 0.00000 0.00001 0.00001 2.06440 R4 2.06807 -0.00001 -0.00000 -0.00002 -0.00002 2.06805 R5 2.88041 0.00001 0.00000 0.00004 0.00004 2.88045 R6 2.89086 -0.00000 -0.00000 -0.00001 -0.00001 2.89085 R7 2.06838 -0.00001 0.00000 -0.00002 -0.00002 2.06836 R8 3.76292 0.00000 -0.00000 -0.00000 -0.00000 3.76292 R9 2.05336 0.00000 -0.00000 0.00000 0.00000 2.05337 R10 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R11 2.06392 0.00001 0.00000 0.00002 0.00002 2.06394 R12 2.06840 -0.00001 -0.00000 -0.00003 -0.00003 2.06837 R13 2.06216 0.00000 0.00000 0.00001 0.00001 2.06217 A1 1.92658 -0.00000 0.00000 -0.00003 -0.00003 1.92656 A2 1.94593 0.00000 -0.00000 0.00000 0.00000 1.94593 A3 1.94363 -0.00000 -0.00000 -0.00000 -0.00000 1.94363 A4 1.88358 -0.00000 -0.00000 -0.00003 -0.00003 1.88355 A5 1.87674 0.00000 0.00000 0.00004 0.00004 1.87678 A6 1.88478 0.00000 0.00000 0.00002 0.00002 1.88480 A7 1.90014 0.00019 -0.00000 -0.00001 -0.00001 1.90013 A8 1.95092 -0.00067 -0.00000 0.00002 0.00002 1.95094 A9 1.87765 0.00052 -0.00000 0.00004 0.00004 1.87769 A10 1.96067 0.00003 0.00000 -0.00000 -0.00000 1.96067 A11 1.87722 -0.00000 0.00000 -0.00003 -0.00003 1.87718 A12 1.89398 -0.00002 0.00000 -0.00001 -0.00001 1.89397 A13 1.97290 -0.00000 0.00000 0.00002 0.00002 1.97292 A14 1.95575 0.00033 -0.00000 -0.00002 -0.00002 1.95573 A15 1.96614 -0.00032 0.00000 0.00003 0.00003 1.96618 A16 1.81072 0.00061 -0.00000 -0.00002 -0.00002 1.81070 A17 1.83509 -0.00060 0.00000 -0.00001 -0.00001 1.83508 A18 1.91335 0.00000 -0.00000 -0.00001 -0.00001 1.91334 A19 1.93346 0.00000 -0.00000 0.00001 0.00001 1.93347 A20 1.93444 -0.00000 -0.00000 0.00002 0.00002 1.93447 A21 1.94289 -0.00000 0.00000 -0.00003 -0.00003 1.94286 A22 1.88030 -0.00000 -0.00000 0.00001 0.00001 1.88031 A23 1.88471 -0.00001 -0.00000 -0.00008 -0.00008 1.88462 A24 1.88582 0.00000 0.00000 0.00006 0.00007 1.88588 D1 -3.13002 -0.00022 0.00000 0.00006 0.00006 -3.12996 D2 0.97696 0.00007 0.00000 0.00006 0.00006 0.97702 D3 -1.10062 0.00015 0.00000 0.00004 0.00004 -1.10058 D4 -1.03664 -0.00022 0.00000 0.00000 0.00001 -1.03663 D5 3.07034 0.00007 0.00000 0.00001 0.00001 3.07035 D6 0.99277 0.00015 0.00000 -0.00002 -0.00002 0.99275 D7 1.06986 -0.00022 0.00000 0.00003 0.00004 1.06989 D8 -1.10635 0.00007 0.00000 0.00003 0.00004 -1.10631 D9 3.09926 0.00015 0.00000 0.00001 0.00001 3.09927 D10 2.82743 0.00163 0.00000 0.00000 0.00000 2.82743 D11 0.78884 0.00063 0.00000 0.00002 0.00002 0.78886 D12 -1.37851 0.00062 0.00000 0.00003 0.00003 -1.37849 D13 -1.28529 0.00093 -0.00000 0.00001 0.00001 -1.28528 D14 2.95930 -0.00007 0.00000 0.00003 0.00003 2.95933 D15 0.79195 -0.00008 0.00000 0.00004 0.00004 0.79199 D16 0.79775 0.00093 0.00000 -0.00002 -0.00002 0.79773 D17 -1.24084 -0.00008 0.00000 -0.00000 -0.00000 -1.24084 D18 2.87499 -0.00008 0.00000 0.00000 0.00000 2.87500 D19 -1.04336 -0.00016 0.00000 -0.00017 -0.00017 -1.04352 D20 1.04294 -0.00015 0.00000 -0.00013 -0.00013 1.04282 D21 -3.14076 -0.00015 0.00000 -0.00005 -0.00005 -3.14081 D22 3.09774 0.00008 0.00000 -0.00016 -0.00016 3.09758 D23 -1.09915 0.00008 0.00000 -0.00012 -0.00012 -1.09927 D24 1.00033 0.00008 0.00000 -0.00005 -0.00004 1.00029 D25 1.02452 0.00007 0.00000 -0.00011 -0.00011 1.02441 D26 3.11082 0.00007 0.00000 -0.00007 -0.00007 3.11075 D27 -1.07289 0.00008 0.00000 0.00001 0.00001 -1.07288 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000172 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-8.276471D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5371 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0923 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0924 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5242 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5298 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0945 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9913 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0866 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0881 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0922 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0946 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0912 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.3851 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.4935 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.3618 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.9211 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.5295 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.99 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8699 -DE/DX = 0.0002 ! ! A8 A(1,2,5) 111.7797 -DE/DX = -0.0007 ! ! A9 A(1,2,12) 107.5812 -DE/DX = 0.0005 ! ! A10 A(3,2,5) 112.338 -DE/DX = 0.0 ! ! A11 A(3,2,12) 107.5566 -DE/DX = 0.0 ! ! A12 A(5,2,12) 108.5173 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.0391 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.0563 -DE/DX = 0.0003 ! ! A15 A(2,3,14) 112.6518 -DE/DX = -0.0003 ! ! A16 A(4,3,13) 103.7464 -DE/DX = 0.0006 ! ! A17 A(4,3,14) 105.1426 -DE/DX = -0.0006 ! ! A18 A(13,3,14) 109.6269 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.7789 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.8354 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.3194 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.7331 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.9857 -DE/DX = 0.0 ! ! A24 A(10,5,11) 108.0493 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.3372 -DE/DX = -0.0002 ! ! D2 D(6,1,2,5) 55.9754 -DE/DX = 0.0001 ! ! D3 D(6,1,2,12) -63.061 -DE/DX = 0.0002 ! ! D4 D(7,1,2,3) -59.3948 -DE/DX = -0.0002 ! ! D5 D(7,1,2,5) 175.9178 -DE/DX = 0.0001 ! ! D6 D(7,1,2,12) 56.8814 -DE/DX = 0.0001 ! ! D7 D(8,1,2,3) 61.2982 -DE/DX = -0.0002 ! ! D8 D(8,1,2,5) -63.3892 -DE/DX = 0.0001 ! ! D9 D(8,1,2,12) 177.5744 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 161.9999 -DE/DX = 0.0016 ! ! D11 D(1,2,3,13) 45.197 -DE/DX = 0.0006 ! ! D12 D(1,2,3,14) -78.9831 -DE/DX = 0.0006 ! ! D13 D(5,2,3,4) -73.6416 -DE/DX = 0.0009 ! ! D14 D(5,2,3,13) 169.5555 -DE/DX = -0.0001 ! ! D15 D(5,2,3,14) 45.3754 -DE/DX = -0.0001 ! ! D16 D(12,2,3,4) 45.7079 -DE/DX = 0.0009 ! ! D17 D(12,2,3,13) -71.095 -DE/DX = -0.0001 ! ! D18 D(12,2,3,14) 164.7249 -DE/DX = -0.0001 ! ! D19 D(1,2,5,9) -59.7798 -DE/DX = -0.0002 ! ! D20 D(1,2,5,10) 59.7563 -DE/DX = -0.0002 ! ! D21 D(1,2,5,11) -179.9525 -DE/DX = -0.0002 ! ! D22 D(3,2,5,9) 177.4875 -DE/DX = 0.0001 ! ! D23 D(3,2,5,10) -62.9764 -DE/DX = 0.0001 ! ! D24 D(3,2,5,11) 57.3148 -DE/DX = 0.0001 ! ! D25 D(12,2,5,9) 58.7008 -DE/DX = 0.0001 ! ! D26 D(12,2,5,10) 178.2369 -DE/DX = 0.0001 ! ! D27 D(12,2,5,11) -61.4719 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00820913 RMS(Int)= 0.00624032 Iteration 2 RMS(Cart)= 0.00007068 RMS(Int)= 0.00624008 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00624008 Iteration 1 RMS(Cart)= 0.00517325 RMS(Int)= 0.00393853 Iteration 2 RMS(Cart)= 0.00326222 RMS(Int)= 0.00437292 Iteration 3 RMS(Cart)= 0.00205773 RMS(Int)= 0.00501190 Iteration 4 RMS(Cart)= 0.00129820 RMS(Int)= 0.00551225 Iteration 5 RMS(Cart)= 0.00081912 RMS(Int)= 0.00585646 Iteration 6 RMS(Cart)= 0.00051687 RMS(Int)= 0.00608299 Iteration 7 RMS(Cart)= 0.00032616 RMS(Int)= 0.00622923 Iteration 8 RMS(Cart)= 0.00020583 RMS(Int)= 0.00632272 Iteration 9 RMS(Cart)= 0.00012989 RMS(Int)= 0.00638219 Iteration 10 RMS(Cart)= 0.00008197 RMS(Int)= 0.00641989 Iteration 11 RMS(Cart)= 0.00005173 RMS(Int)= 0.00644375 Iteration 12 RMS(Cart)= 0.00003265 RMS(Int)= 0.00645884 Iteration 13 RMS(Cart)= 0.00002060 RMS(Int)= 0.00646837 Iteration 14 RMS(Cart)= 0.00001300 RMS(Int)= 0.00647439 Iteration 15 RMS(Cart)= 0.00000821 RMS(Int)= 0.00647819 Iteration 16 RMS(Cart)= 0.00000518 RMS(Int)= 0.00648059 Iteration 17 RMS(Cart)= 0.00000327 RMS(Int)= 0.00648211 Iteration 18 RMS(Cart)= 0.00000206 RMS(Int)= 0.00648306 Iteration 19 RMS(Cart)= 0.00000130 RMS(Int)= 0.00648366 Iteration 20 RMS(Cart)= 0.00000082 RMS(Int)= 0.00648405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093394 -0.561788 -0.102169 2 6 0 0.122311 0.061042 1.286421 3 6 0 1.570393 -0.149833 1.713021 4 35 0 2.100151 0.985520 3.260902 5 6 0 -0.872456 -0.523702 2.290774 6 1 0 -1.126239 -0.418087 -0.427334 7 1 0 0.560737 -0.108133 -0.850341 8 1 0 0.101834 -1.638547 -0.090790 9 1 0 -1.900066 -0.321915 1.980647 10 1 0 -0.754701 -1.609105 2.368485 11 1 0 -0.730404 -0.096107 3.284668 12 1 0 -0.047596 1.140113 1.217571 13 1 0 2.280226 0.094361 0.927393 14 1 0 1.747312 -1.164910 2.062866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537084 0.000000 3 C 2.496560 1.524269 0.000000 4 Br 4.303028 2.943652 1.991383 0.000000 5 C 2.516856 1.529775 2.537930 3.472073 0.000000 6 H 1.092314 2.173798 3.453245 5.097332 2.731972 7 H 1.092452 2.187827 2.755352 4.524178 3.477548 8 H 1.094374 2.187631 2.761643 4.702429 2.804277 9 H 2.767621 2.172238 3.485014 4.398883 1.092190 10 H 2.763753 2.174720 2.822264 3.959630 1.094535 11 H 3.477543 2.178259 2.786867 3.030268 1.091257 12 H 2.154131 1.094534 2.127750 2.968487 2.144863 13 H 2.669195 2.187831 1.086602 2.504368 3.490016 14 H 2.905053 2.178635 1.088152 2.486793 2.706709 6 7 8 9 10 6 H 0.000000 7 H 1.766606 0.000000 8 H 1.763788 1.769089 0.000000 9 H 2.531093 3.757093 3.167330 0.000000 10 H 3.061563 3.787365 2.604334 1.766108 0.000000 11 H 3.746907 4.331915 3.803348 1.766230 1.768939 12 H 2.509417 2.490873 3.074913 2.480213 3.063136 13 H 3.701607 2.481528 2.963960 4.330990 3.766872 14 H 3.875066 3.318359 2.751393 3.744431 2.559450 11 12 13 14 11 H 0.000000 12 H 2.503469 0.000000 13 H 3.828435 2.568376 0.000000 14 H 2.962131 3.041275 1.777374 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.4193308 1.3607589 1.2150170 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 325.6888729790 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.97D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.018075 0.026234 0.013131 Rot= 0.999974 -0.005759 0.003815 0.001910 Ang= -0.82 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) = -2732.04983417 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001610540 0.000990985 -0.000717845 2 6 -0.001180023 -0.000512126 -0.000021995 3 6 -0.001143989 -0.002600559 0.001446935 4 35 0.000137315 0.000407020 -0.000560936 5 6 0.000412265 0.000979655 0.002255985 6 1 0.000143343 0.000119485 0.000084483 7 1 0.000003495 -0.000186759 -0.000471124 8 1 0.000083553 0.000219156 0.000335060 9 1 0.000132478 0.000073933 -0.000094722 10 1 0.000089921 0.000067586 -0.000044934 11 1 -0.000302072 -0.000198209 0.000188769 12 1 -0.000359650 -0.000224138 -0.001467581 13 1 -0.000107898 0.001436667 0.000439502 14 1 0.000480722 -0.000572694 -0.001371596 ------------------------------------------------------------------- Cartesian Forces: Max 0.002600559 RMS 0.000850090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002604720 RMS 0.000647885 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 47 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00260 0.00321 0.01617 0.03953 0.04171 Eigenvalues --- 0.04494 0.04696 0.04807 0.04956 0.05262 Eigenvalues --- 0.05446 0.11268 0.12088 0.12658 0.12860 Eigenvalues --- 0.13121 0.14307 0.14959 0.15435 0.17143 Eigenvalues --- 0.17657 0.18107 0.19864 0.27368 0.28144 Eigenvalues --- 0.30498 0.33840 0.33902 0.34057 0.34110 Eigenvalues --- 0.34332 0.34478 0.34685 0.34885 0.35145 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.04991457D-04 EMin= 2.60207663D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02049701 RMS(Int)= 0.00034866 Iteration 2 RMS(Cart)= 0.00033205 RMS(Int)= 0.00005688 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005688 Iteration 1 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90467 -0.00003 0.00000 0.00047 0.00047 2.90514 R2 2.06417 -0.00014 0.00000 -0.00010 -0.00010 2.06407 R3 2.06444 0.00025 0.00000 0.00018 0.00018 2.06461 R4 2.06807 -0.00020 0.00000 -0.00042 -0.00042 2.06764 R5 2.88045 -0.00043 0.00000 -0.00149 -0.00149 2.87896 R6 2.89086 0.00094 0.00000 0.00024 0.00024 2.89109 R7 2.06837 -0.00007 0.00000 0.00010 0.00010 2.06847 R8 3.76317 -0.00017 0.00000 -0.00016 -0.00016 3.76300 R9 2.05338 -0.00007 0.00000 0.00012 0.00012 2.05350 R10 2.05631 0.00017 0.00000 0.00019 0.00019 2.05650 R11 2.06394 -0.00008 0.00000 0.00024 0.00024 2.06418 R12 2.06837 -0.00006 0.00000 -0.00029 -0.00029 2.06808 R13 2.06218 0.00005 0.00000 -0.00037 -0.00037 2.06181 A1 1.92657 -0.00016 0.00000 -0.00048 -0.00048 1.92609 A2 1.94593 0.00076 0.00000 0.00149 0.00149 1.94742 A3 1.94363 -0.00062 0.00000 -0.00129 -0.00129 1.94234 A4 1.88354 -0.00021 0.00000 -0.00075 -0.00075 1.88280 A5 1.87676 0.00030 0.00000 0.00082 0.00082 1.87759 A6 1.88481 -0.00007 0.00000 0.00020 0.00021 1.88502 A7 1.90720 -0.00159 0.00000 -0.01086 -0.01097 1.89624 A8 1.92513 0.00260 0.00000 0.02142 0.02146 1.94659 A9 1.89744 -0.00082 0.00000 -0.01537 -0.01543 1.88202 A10 1.96183 -0.00086 0.00000 0.00125 0.00129 1.96311 A11 1.87703 0.00110 0.00000 0.00121 0.00108 1.87811 A12 1.89357 -0.00049 0.00000 0.00121 0.00129 1.89486 A13 1.97294 -0.00003 0.00000 0.00237 0.00219 1.97513 A14 1.96835 -0.00065 0.00000 -0.01257 -0.01262 1.95573 A15 1.95357 0.00058 0.00000 0.01030 0.01022 1.96379 A16 1.83390 -0.00058 0.00000 -0.02037 -0.02051 1.81339 A17 1.81182 0.00070 0.00000 0.02091 0.02073 1.83254 A18 1.91334 0.00002 0.00000 0.00022 0.00027 1.91360 A19 1.93347 -0.00031 0.00000 -0.00107 -0.00107 1.93240 A20 1.93447 -0.00021 0.00000 -0.00000 -0.00000 1.93447 A21 1.94286 0.00067 0.00000 0.00094 0.00094 1.94379 A22 1.88031 0.00016 0.00000 0.00006 0.00006 1.88037 A23 1.88462 -0.00014 0.00000 -0.00031 -0.00031 1.88431 A24 1.88588 -0.00017 0.00000 0.00039 0.00039 1.88627 D1 -3.13853 -0.00020 0.00000 0.01248 0.01241 -3.12612 D2 0.97960 0.00022 0.00000 0.00392 0.00391 0.98351 D3 -1.09461 -0.00022 0.00000 -0.00084 -0.00076 -1.09537 D4 -1.04520 -0.00007 0.00000 0.01220 0.01213 -1.03307 D5 3.07294 0.00035 0.00000 0.00364 0.00362 3.07656 D6 0.99872 -0.00010 0.00000 -0.00113 -0.00104 0.99769 D7 1.06133 -0.00006 0.00000 0.01260 0.01253 1.07386 D8 -1.10372 0.00036 0.00000 0.00404 0.00402 -1.09969 D9 3.10526 -0.00009 0.00000 -0.00073 -0.00064 3.10462 D10 2.89026 -0.00140 0.00000 0.00000 0.00000 2.89026 D11 0.81295 -0.00015 0.00000 0.03386 0.03382 0.84676 D12 -1.35439 -0.00013 0.00000 0.03523 0.03530 -1.31909 D13 -1.24961 0.00021 0.00000 0.02046 0.02044 -1.22917 D14 2.95626 0.00146 0.00000 0.05432 0.05425 3.01051 D15 0.78893 0.00148 0.00000 0.05569 0.05573 0.84466 D16 0.83349 -0.00019 0.00000 0.02349 0.02351 0.85700 D17 -1.24383 0.00106 0.00000 0.05735 0.05733 -1.18650 D18 2.87202 0.00108 0.00000 0.05872 0.05880 2.93083 D19 -1.04936 -0.00026 0.00000 0.00779 0.00779 -1.04158 D20 1.03698 -0.00040 0.00000 0.00716 0.00716 1.04414 D21 3.13653 -0.00032 0.00000 0.00827 0.00827 -3.13838 D22 3.10063 0.00050 0.00000 0.00546 0.00541 3.10604 D23 -1.09622 0.00036 0.00000 0.00483 0.00479 -1.09143 D24 1.00334 0.00045 0.00000 0.00594 0.00590 1.00924 D25 1.02721 -0.00003 0.00000 0.00240 0.00243 1.02964 D26 3.11355 -0.00016 0.00000 0.00177 0.00180 3.11536 D27 -1.07008 -0.00008 0.00000 0.00288 0.00292 -1.06716 Item Value Threshold Converged? Maximum Force 0.002031 0.000450 NO RMS Force 0.000585 0.000300 NO Maximum Displacement 0.079267 0.001800 NO RMS Displacement 0.020473 0.001200 NO Predicted change in Energy=-2.063669D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085078 -0.564709 -0.104626 2 6 0 0.115232 0.052254 1.289157 3 6 0 1.564008 -0.157554 1.711077 4 35 0 2.097228 0.964948 3.267010 5 6 0 -0.877879 -0.517988 2.303626 6 1 0 -1.113274 -0.415900 -0.441816 7 1 0 0.579288 -0.111304 -0.844016 8 1 0 0.106377 -1.641921 -0.093457 9 1 0 -1.905754 -0.320537 1.991152 10 1 0 -0.760092 -1.602030 2.396646 11 1 0 -0.735552 -0.076052 3.290971 12 1 0 -0.052439 1.130689 1.205586 13 1 0 2.262306 0.130479 0.929887 14 1 0 1.763738 -1.181470 2.020919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537335 0.000000 3 C 2.486371 1.523479 0.000000 4 Br 4.297701 2.945033 1.991296 0.000000 5 C 2.535822 1.529900 2.538471 3.460992 0.000000 6 H 1.092259 2.173629 3.445219 5.096024 2.757406 7 H 1.092546 2.189184 2.738670 4.512537 3.492331 8 H 1.094150 2.186762 2.753975 4.695955 2.824534 9 H 2.786892 2.171671 3.484861 4.393649 1.092316 10 H 2.790706 2.174714 2.820985 3.938424 1.094383 11 H 3.491701 2.178889 2.791179 3.018095 1.091061 12 H 2.142918 1.094587 2.127909 2.982953 2.145968 13 H 2.657765 2.178329 1.086665 2.487113 3.488327 14 H 2.883826 2.185205 1.088254 2.504210 2.738297 6 7 8 9 10 6 H 0.000000 7 H 1.766157 0.000000 8 H 1.764095 1.769116 0.000000 9 H 2.560557 3.775896 3.184387 0.000000 10 H 3.096532 3.810262 2.636849 1.766124 0.000000 11 H 3.767210 4.339143 3.822975 1.765977 1.768906 12 H 2.496246 2.478406 3.065958 2.481521 3.063846 13 H 3.684378 2.457181 2.972653 4.324630 3.779928 14 H 3.863724 3.279639 2.725701 3.769252 2.586070 11 12 13 14 11 H 0.000000 12 H 2.504336 0.000000 13 H 3.821586 2.536627 0.000000 14 H 3.013541 3.051123 1.777675 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3579255 1.3668236 1.2172671 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 325.7941488468 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.01D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.001125 -0.001852 0.002898 Rot= 0.999997 -0.001302 0.000638 0.001897 Ang= -0.27 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.05003925 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000272865 -0.000692054 0.000411819 2 6 0.000262297 0.000784584 -0.000215894 3 6 0.000281221 0.000559469 -0.000576900 4 35 -0.000196891 -0.000558735 0.000465975 5 6 -0.000130503 0.000190961 0.000020520 6 1 -0.000011097 -0.000038684 -0.000013150 7 1 0.000018445 -0.000024460 0.000024683 8 1 -0.000011620 -0.000053850 -0.000003014 9 1 0.000065818 -0.000047331 -0.000043033 10 1 0.000023264 -0.000082607 0.000037554 11 1 0.000024538 -0.000071281 -0.000017975 12 1 -0.000042293 0.000032339 -0.000085204 13 1 -0.000009577 0.000009900 0.000027449 14 1 -0.000000738 -0.000008251 -0.000032830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000784584 RMS 0.000260158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000969809 RMS 0.000201592 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 47 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.05D-04 DEPred=-2.06D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 1.0163D+00 4.1238D-01 Trust test= 9.94D-01 RLast= 1.37D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00260 0.00321 0.01633 0.03946 0.04169 Eigenvalues --- 0.04479 0.04710 0.04810 0.04955 0.05265 Eigenvalues --- 0.05445 0.11255 0.12086 0.12646 0.12846 Eigenvalues --- 0.13113 0.14327 0.14955 0.15435 0.17151 Eigenvalues --- 0.17666 0.18103 0.19936 0.27398 0.28147 Eigenvalues --- 0.30506 0.33850 0.33902 0.34057 0.34124 Eigenvalues --- 0.34336 0.34479 0.34686 0.34875 0.35145 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.81150747D-07 EMin= 2.59748245D-03 Quartic linear search produced a step of 0.01305. Iteration 1 RMS(Cart)= 0.00142770 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90514 -0.00002 0.00001 0.00003 0.00004 2.90518 R2 2.06407 0.00001 -0.00000 0.00003 0.00003 2.06410 R3 2.06461 -0.00002 0.00000 -0.00007 -0.00007 2.06454 R4 2.06764 0.00005 -0.00001 0.00018 0.00018 2.06782 R5 2.87896 0.00004 -0.00002 0.00001 -0.00001 2.87895 R6 2.89109 0.00001 0.00000 -0.00000 -0.00000 2.89109 R7 2.06847 0.00004 0.00000 0.00013 0.00013 2.06860 R8 3.76300 -0.00000 -0.00000 -0.00006 -0.00006 3.76294 R9 2.05350 -0.00002 0.00000 -0.00006 -0.00006 2.05344 R10 2.05650 -0.00000 0.00000 -0.00002 -0.00002 2.05648 R11 2.06418 -0.00006 0.00000 -0.00018 -0.00018 2.06400 R12 2.06808 0.00009 -0.00000 0.00026 0.00025 2.06834 R13 2.06181 -0.00004 -0.00000 -0.00012 -0.00012 2.06168 A1 1.92609 0.00004 -0.00001 0.00026 0.00026 1.92634 A2 1.94742 -0.00002 0.00002 -0.00003 -0.00001 1.94741 A3 1.94234 -0.00000 -0.00002 -0.00002 -0.00003 1.94231 A4 1.88280 0.00001 -0.00001 0.00028 0.00027 1.88307 A5 1.87759 -0.00003 0.00001 -0.00039 -0.00038 1.87721 A6 1.88502 -0.00000 0.00000 -0.00012 -0.00012 1.88490 A7 1.89624 0.00010 -0.00014 -0.00003 -0.00017 1.89606 A8 1.94659 -0.00042 0.00028 -0.00043 -0.00015 1.94644 A9 1.88202 0.00028 -0.00020 -0.00052 -0.00072 1.88130 A10 1.96311 0.00004 0.00002 0.00034 0.00036 1.96347 A11 1.87811 0.00002 0.00001 0.00039 0.00040 1.87851 A12 1.89486 0.00000 0.00002 0.00023 0.00025 1.89511 A13 1.97513 0.00006 0.00003 0.00036 0.00039 1.97552 A14 1.95573 0.00019 -0.00016 -0.00005 -0.00021 1.95552 A15 1.96379 -0.00022 0.00013 -0.00020 -0.00007 1.96372 A16 1.81339 0.00033 -0.00027 -0.00015 -0.00042 1.81297 A17 1.83254 -0.00036 0.00027 0.00014 0.00040 1.83295 A18 1.91360 0.00000 0.00000 -0.00009 -0.00008 1.91352 A19 1.93240 -0.00005 -0.00001 -0.00019 -0.00021 1.93219 A20 1.93447 0.00000 -0.00000 -0.00019 -0.00019 1.93427 A21 1.94379 0.00003 0.00001 0.00030 0.00031 1.94410 A22 1.88037 0.00001 0.00000 -0.00008 -0.00008 1.88028 A23 1.88431 0.00004 -0.00000 0.00070 0.00070 1.88501 A24 1.88627 -0.00004 0.00001 -0.00053 -0.00052 1.88575 D1 -3.12612 -0.00014 0.00016 0.00164 0.00180 -3.12432 D2 0.98351 0.00002 0.00005 0.00152 0.00157 0.98507 D3 -1.09537 0.00009 -0.00001 0.00181 0.00180 -1.09357 D4 -1.03307 -0.00011 0.00016 0.00215 0.00231 -1.03076 D5 3.07656 0.00005 0.00005 0.00203 0.00207 3.07863 D6 0.99769 0.00012 -0.00001 0.00232 0.00231 0.99999 D7 1.07386 -0.00012 0.00016 0.00196 0.00213 1.07599 D8 -1.09969 0.00004 0.00005 0.00184 0.00189 -1.09780 D9 3.10462 0.00010 -0.00001 0.00213 0.00212 3.10674 D10 2.89026 0.00097 0.00000 0.00000 0.00000 2.89026 D11 0.84676 0.00038 0.00044 -0.00002 0.00042 0.84719 D12 -1.31909 0.00039 0.00046 0.00029 0.00075 -1.31834 D13 -1.22917 0.00053 0.00027 -0.00033 -0.00007 -1.22924 D14 3.01051 -0.00006 0.00071 -0.00035 0.00036 3.01087 D15 0.84466 -0.00005 0.00073 -0.00004 0.00068 0.84534 D16 0.85700 0.00057 0.00031 0.00042 0.00072 0.85772 D17 -1.18650 -0.00002 0.00075 0.00040 0.00115 -1.18536 D18 2.93083 -0.00000 0.00077 0.00070 0.00147 2.93230 D19 -1.04158 -0.00005 0.00010 0.00301 0.00311 -1.03847 D20 1.04414 -0.00007 0.00009 0.00265 0.00274 1.04688 D21 -3.13838 -0.00010 0.00011 0.00205 0.00216 -3.13622 D22 3.10604 0.00010 0.00007 0.00311 0.00318 3.10922 D23 -1.09143 0.00008 0.00006 0.00275 0.00281 -1.08862 D24 1.00924 0.00005 0.00008 0.00215 0.00223 1.01147 D25 1.02964 0.00004 0.00003 0.00226 0.00229 1.03194 D26 3.11536 0.00002 0.00002 0.00190 0.00193 3.11728 D27 -1.06716 -0.00000 0.00004 0.00131 0.00135 -1.06581 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.004728 0.001800 NO RMS Displacement 0.001428 0.001200 NO Predicted change in Energy=-3.782760D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085234 -0.564342 -0.104362 2 6 0 0.115201 0.052390 1.289527 3 6 0 1.564089 -0.157500 1.711005 4 35 0 2.098426 0.964333 3.266996 5 6 0 -0.878045 -0.518007 2.303777 6 1 0 -1.112953 -0.414086 -0.442420 7 1 0 0.580619 -0.112368 -0.843235 8 1 0 0.104247 -1.641994 -0.092919 9 1 0 -1.905753 -0.323039 1.989527 10 1 0 -0.758326 -1.601829 2.398456 11 1 0 -0.737442 -0.074958 3.290799 12 1 0 -0.052723 1.130812 1.205400 13 1 0 2.261987 0.131164 0.929732 14 1 0 1.764017 -1.181672 2.019833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537355 0.000000 3 C 2.486231 1.523474 0.000000 4 Br 4.297822 2.945370 1.991264 0.000000 5 C 2.535711 1.529899 2.538771 3.461863 0.000000 6 H 1.092275 2.173845 3.445232 5.096347 2.758185 7 H 1.092508 2.189163 2.737406 4.511875 3.492267 8 H 1.094243 2.186828 2.754815 4.696671 2.823543 9 H 2.785119 2.171452 3.484936 4.395759 1.092223 10 H 2.791690 2.174676 2.819980 3.937077 1.094517 11 H 3.491703 2.179061 2.792778 3.020404 1.090996 12 H 2.142447 1.094655 2.128254 2.984181 2.146204 13 H 2.657541 2.178152 1.086635 2.486710 3.488441 14 H 2.883232 2.185143 1.088244 2.504512 2.738898 6 7 8 9 10 6 H 0.000000 7 H 1.766316 0.000000 8 H 1.763940 1.769085 0.000000 9 H 2.559530 3.775046 3.180617 0.000000 10 H 3.099528 3.810490 2.636777 1.766102 0.000000 11 H 3.767352 4.339231 3.822772 1.766297 1.768628 12 H 2.495217 2.478614 3.065734 2.482390 3.064080 13 H 3.683791 2.455548 2.974180 4.324294 3.779247 14 H 3.863784 3.277346 2.725886 3.769002 2.584976 11 12 13 14 11 H 0.000000 12 H 2.504319 0.000000 13 H 3.822787 2.536369 0.000000 14 H 3.016200 3.051463 1.777592 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3579636 1.3665413 1.2170148 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 325.7744936386 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.01D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000035 0.000561 0.000460 Rot= 1.000000 -0.000065 -0.000105 0.000117 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.05003967 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000266186 -0.000848473 0.000424262 2 6 0.000220959 0.000836777 -0.000290087 3 6 0.000270369 0.000596768 -0.000612421 4 35 -0.000233161 -0.000576653 0.000485444 5 6 -0.000014866 0.000040056 0.000002122 6 1 0.000004422 -0.000003902 -0.000000730 7 1 0.000007007 -0.000001076 -0.000000656 8 1 0.000001597 -0.000004997 -0.000001679 9 1 0.000009569 -0.000010384 -0.000006259 10 1 0.000002481 -0.000016264 0.000005278 11 1 0.000006610 -0.000010267 -0.000001152 12 1 -0.000007453 0.000006176 -0.000009066 13 1 -0.000002382 -0.000003196 0.000003220 14 1 0.000001033 -0.000004563 0.000001724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000848473 RMS 0.000277473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001006163 RMS 0.000207087 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 47 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.11D-07 DEPred=-3.78D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.00D-02 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00249 0.00321 0.01650 0.03963 0.04177 Eigenvalues --- 0.04430 0.04656 0.04811 0.04932 0.05152 Eigenvalues --- 0.05371 0.11243 0.12079 0.12701 0.12845 Eigenvalues --- 0.13119 0.14259 0.14956 0.15439 0.17132 Eigenvalues --- 0.17673 0.18071 0.20198 0.27420 0.28166 Eigenvalues --- 0.30631 0.33760 0.33901 0.34026 0.34062 Eigenvalues --- 0.34343 0.34432 0.34639 0.34721 0.35123 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.00520716D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12168 -0.12168 Iteration 1 RMS(Cart)= 0.00017652 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90518 -0.00000 0.00000 -0.00002 -0.00001 2.90517 R2 2.06410 -0.00000 0.00000 -0.00002 -0.00001 2.06409 R3 2.06454 0.00000 -0.00001 0.00002 0.00001 2.06455 R4 2.06782 0.00000 0.00002 0.00000 0.00002 2.06784 R5 2.87895 -0.00000 -0.00000 -0.00000 -0.00000 2.87895 R6 2.89109 -0.00000 -0.00000 -0.00001 -0.00001 2.89108 R7 2.06860 0.00001 0.00002 0.00001 0.00003 2.06862 R8 3.76294 -0.00001 -0.00001 -0.00005 -0.00006 3.76289 R9 2.05344 -0.00000 -0.00001 -0.00001 -0.00001 2.05343 R10 2.05648 0.00001 -0.00000 0.00002 0.00001 2.05650 R11 2.06400 -0.00001 -0.00002 -0.00001 -0.00003 2.06397 R12 2.06834 0.00002 0.00003 0.00003 0.00006 2.06840 R13 2.06168 -0.00000 -0.00001 -0.00000 -0.00002 2.06167 A1 1.92634 0.00001 0.00003 0.00002 0.00005 1.92639 A2 1.94741 -0.00000 -0.00000 -0.00003 -0.00004 1.94737 A3 1.94231 0.00000 -0.00000 0.00002 0.00001 1.94232 A4 1.88307 0.00000 0.00003 0.00000 0.00004 1.88311 A5 1.87721 -0.00000 -0.00005 0.00003 -0.00002 1.87719 A6 1.88490 -0.00000 -0.00001 -0.00003 -0.00004 1.88486 A7 1.89606 0.00012 -0.00002 0.00005 0.00003 1.89610 A8 1.94644 -0.00041 -0.00002 0.00002 0.00000 1.94645 A9 1.88130 0.00031 -0.00009 -0.00001 -0.00010 1.88120 A10 1.96347 0.00001 0.00004 -0.00006 -0.00001 1.96346 A11 1.87851 0.00000 0.00005 0.00002 0.00006 1.87858 A12 1.89511 -0.00001 0.00003 -0.00002 0.00001 1.89512 A13 1.97552 -0.00002 0.00005 -0.00011 -0.00006 1.97546 A14 1.95552 0.00021 -0.00003 0.00005 0.00003 1.95555 A15 1.96372 -0.00020 -0.00001 -0.00001 -0.00002 1.96371 A16 1.81297 0.00038 -0.00005 0.00009 0.00004 1.81301 A17 1.83295 -0.00036 0.00005 -0.00003 0.00002 1.83296 A18 1.91352 -0.00000 -0.00001 0.00000 -0.00001 1.91351 A19 1.93219 -0.00000 -0.00003 0.00003 0.00000 1.93219 A20 1.93427 0.00000 -0.00002 -0.00002 -0.00004 1.93423 A21 1.94410 0.00000 0.00004 -0.00000 0.00003 1.94414 A22 1.88028 -0.00000 -0.00001 -0.00004 -0.00005 1.88023 A23 1.88501 0.00001 0.00008 0.00006 0.00015 1.88516 A24 1.88575 -0.00001 -0.00006 -0.00003 -0.00009 1.88566 D1 -3.12432 -0.00014 0.00022 0.00003 0.00025 -3.12407 D2 0.98507 0.00004 0.00019 0.00005 0.00024 0.98532 D3 -1.09357 0.00010 0.00022 0.00007 0.00029 -1.09328 D4 -1.03076 -0.00013 0.00028 0.00002 0.00030 -1.03046 D5 3.07863 0.00004 0.00025 0.00004 0.00030 3.07893 D6 0.99999 0.00010 0.00028 0.00006 0.00034 1.00034 D7 1.07599 -0.00014 0.00026 -0.00002 0.00023 1.07622 D8 -1.09780 0.00004 0.00023 -0.00000 0.00023 -1.09758 D9 3.10674 0.00009 0.00026 0.00002 0.00027 3.10702 D10 2.89026 0.00101 0.00000 0.00000 0.00000 2.89026 D11 0.84719 0.00039 0.00005 -0.00008 -0.00003 0.84716 D12 -1.31834 0.00038 0.00009 -0.00012 -0.00003 -1.31837 D13 -1.22924 0.00057 -0.00001 0.00003 0.00002 -1.22922 D14 3.01087 -0.00005 0.00004 -0.00005 -0.00001 3.01086 D15 0.84534 -0.00005 0.00008 -0.00009 -0.00001 0.84533 D16 0.85772 0.00058 0.00009 -0.00002 0.00007 0.85778 D17 -1.18536 -0.00004 0.00014 -0.00010 0.00004 -1.18532 D18 2.93230 -0.00005 0.00018 -0.00014 0.00004 2.93234 D19 -1.03847 -0.00009 0.00038 0.00006 0.00044 -1.03803 D20 1.04688 -0.00009 0.00033 0.00002 0.00035 1.04723 D21 -3.13622 -0.00010 0.00026 -0.00003 0.00023 -3.13599 D22 3.10922 0.00005 0.00039 0.00002 0.00041 3.10963 D23 -1.08862 0.00005 0.00034 -0.00002 0.00032 -1.08830 D24 1.01147 0.00005 0.00027 -0.00007 0.00020 1.01167 D25 1.03194 0.00005 0.00028 0.00005 0.00033 1.03227 D26 3.11728 0.00004 0.00023 0.00001 0.00024 3.11752 D27 -1.06581 0.00004 0.00016 -0.00004 0.00012 -1.06569 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000643 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-1.085367D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5374 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0923 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0925 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0942 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5235 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5299 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0947 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9913 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0866 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0882 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0922 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0945 -DE/DX = 0.0 ! ! R13 R(5,11) 1.091 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.3713 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.5783 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.286 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.892 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.5561 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9969 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.6365 -DE/DX = 0.0001 ! ! A8 A(1,2,5) 111.523 -DE/DX = -0.0004 ! ! A9 A(1,2,12) 107.7903 -DE/DX = 0.0003 ! ! A10 A(3,2,5) 112.4988 -DE/DX = 0.0 ! ! A11 A(3,2,12) 107.6308 -DE/DX = 0.0 ! ! A12 A(5,2,12) 108.5819 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.1891 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.0431 -DE/DX = 0.0002 ! ! A15 A(2,3,14) 112.5129 -DE/DX = -0.0002 ! ! A16 A(4,3,13) 103.8757 -DE/DX = 0.0004 ! ! A17 A(4,3,14) 105.02 -DE/DX = -0.0004 ! ! A18 A(13,3,14) 109.6366 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.7065 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.8256 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.3889 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.7323 -DE/DX = 0.0 ! ! A23 A(9,5,11) 108.0031 -DE/DX = 0.0 ! ! A24 A(10,5,11) 108.0455 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.0104 -DE/DX = -0.0001 ! ! D2 D(6,1,2,5) 56.4406 -DE/DX = 0.0 ! ! D3 D(6,1,2,12) -62.6568 -DE/DX = 0.0001 ! ! D4 D(7,1,2,3) -59.0583 -DE/DX = -0.0001 ! ! D5 D(7,1,2,5) 176.3927 -DE/DX = 0.0 ! ! D6 D(7,1,2,12) 57.2953 -DE/DX = 0.0001 ! ! D7 D(8,1,2,3) 61.6495 -DE/DX = -0.0001 ! ! D8 D(8,1,2,5) -62.8994 -DE/DX = 0.0 ! ! D9 D(8,1,2,12) 178.0032 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) 165.5999 -DE/DX = 0.001 ! ! D11 D(1,2,3,13) 48.5402 -DE/DX = 0.0004 ! ! D12 D(1,2,3,14) -75.5354 -DE/DX = 0.0004 ! ! D13 D(5,2,3,4) -70.4303 -DE/DX = 0.0006 ! ! D14 D(5,2,3,13) 172.5101 -DE/DX = 0.0 ! ! D15 D(5,2,3,14) 48.4345 -DE/DX = -0.0001 ! ! D16 D(12,2,3,4) 49.1436 -DE/DX = 0.0006 ! ! D17 D(12,2,3,13) -67.916 -DE/DX = 0.0 ! ! D18 D(12,2,3,14) 168.0084 -DE/DX = 0.0 ! ! D19 D(1,2,5,9) -59.4998 -DE/DX = -0.0001 ! ! D20 D(1,2,5,10) 59.9817 -DE/DX = -0.0001 ! ! D21 D(1,2,5,11) -179.6921 -DE/DX = -0.0001 ! ! D22 D(3,2,5,9) 178.1454 -DE/DX = 0.0001 ! ! D23 D(3,2,5,10) -62.3731 -DE/DX = 0.0001 ! ! D24 D(3,2,5,11) 57.9531 -DE/DX = 0.0 ! ! D25 D(12,2,5,9) 59.1257 -DE/DX = 0.0 ! ! D26 D(12,2,5,10) 178.6072 -DE/DX = 0.0 ! ! D27 D(12,2,5,11) -61.0666 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00818759 RMS(Int)= 0.00623900 Iteration 2 RMS(Cart)= 0.00007116 RMS(Int)= 0.00623876 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00623876 Iteration 1 RMS(Cart)= 0.00515767 RMS(Int)= 0.00393600 Iteration 2 RMS(Cart)= 0.00325108 RMS(Int)= 0.00437024 Iteration 3 RMS(Cart)= 0.00204985 RMS(Int)= 0.00500865 Iteration 4 RMS(Cart)= 0.00129269 RMS(Int)= 0.00550829 Iteration 5 RMS(Cart)= 0.00081529 RMS(Int)= 0.00585186 Iteration 6 RMS(Cart)= 0.00051424 RMS(Int)= 0.00607786 Iteration 7 RMS(Cart)= 0.00032436 RMS(Int)= 0.00622368 Iteration 8 RMS(Cart)= 0.00020460 RMS(Int)= 0.00631687 Iteration 9 RMS(Cart)= 0.00012906 RMS(Int)= 0.00637611 Iteration 10 RMS(Cart)= 0.00008141 RMS(Int)= 0.00641366 Iteration 11 RMS(Cart)= 0.00005135 RMS(Int)= 0.00643742 Iteration 12 RMS(Cart)= 0.00003240 RMS(Int)= 0.00645243 Iteration 13 RMS(Cart)= 0.00002044 RMS(Int)= 0.00646191 Iteration 14 RMS(Cart)= 0.00001289 RMS(Int)= 0.00646789 Iteration 15 RMS(Cart)= 0.00000813 RMS(Int)= 0.00647167 Iteration 16 RMS(Cart)= 0.00000513 RMS(Int)= 0.00647405 Iteration 17 RMS(Cart)= 0.00000324 RMS(Int)= 0.00647555 Iteration 18 RMS(Cart)= 0.00000204 RMS(Int)= 0.00647650 Iteration 19 RMS(Cart)= 0.00000129 RMS(Int)= 0.00647710 Iteration 20 RMS(Cart)= 0.00000081 RMS(Int)= 0.00647748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094825 -0.573137 -0.097864 2 6 0 0.122928 0.067038 1.282821 3 6 0 1.572226 -0.140645 1.703978 4 35 0 2.083438 0.924923 3.306717 5 6 0 -0.870395 -0.512264 2.291931 6 1 0 -1.126741 -0.428724 -0.425516 7 1 0 0.561627 -0.133632 -0.852541 8 1 0 0.095109 -1.650448 -0.070650 9 1 0 -1.898134 -0.321258 1.975412 10 1 0 -0.745515 -1.595873 2.382695 11 1 0 -0.734811 -0.072509 3.281117 12 1 0 -0.048329 1.145426 1.205008 13 1 0 2.280080 0.148577 0.931921 14 1 0 1.761451 -1.168568 2.007085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537378 0.000000 3 C 2.492537 1.523473 0.000000 4 Br 4.310473 2.945457 1.991368 0.000000 5 C 2.513232 1.529897 2.539722 3.438084 0.000000 6 H 1.092274 2.173906 3.449950 5.105602 2.730789 7 H 1.092534 2.189177 2.749026 4.553665 3.475882 8 H 1.094265 2.186874 2.758747 4.689627 2.794540 9 H 2.759318 2.171439 3.485642 4.379298 1.092207 10 H 2.760898 2.174669 2.819622 3.900154 1.094550 11 H 3.475302 2.179077 2.795431 2.989657 1.090989 12 H 2.157103 1.094671 2.128180 3.001704 2.145957 13 H 2.687284 2.187026 1.086636 2.506199 3.494543 14 H 2.868991 2.176244 1.088258 2.485040 2.727359 6 7 8 9 10 6 H 0.000000 7 H 1.766357 0.000000 8 H 1.763932 1.769103 0.000000 9 H 2.524094 3.752725 3.150577 0.000000 10 H 3.064900 3.783321 2.593940 1.766084 0.000000 11 H 3.744279 4.332622 3.796446 1.766370 1.768592 12 H 2.509886 2.498307 3.076490 2.483237 3.063941 13 H 3.712457 2.493396 3.002622 4.332099 3.781808 14 H 3.847931 3.269271 2.706638 3.756528 2.570710 11 12 13 14 11 H 0.000000 12 H 2.502969 0.000000 13 H 3.828468 2.547502 0.000000 14 H 3.009290 3.045193 1.777590 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.4794148 1.3660299 1.2175739 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 326.0492752938 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.81D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.017308 0.025728 0.012169 Rot= 0.999974 -0.005729 0.003691 0.002141 Ang= -0.82 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) = -2732.04995178 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001735078 0.001525052 -0.001031136 2 6 -0.001314193 -0.001033636 0.000192243 3 6 -0.001263325 -0.003058539 0.001738079 4 35 0.000334104 0.000815161 -0.000808342 5 6 0.000382114 0.001012306 0.002259380 6 1 0.000145616 0.000123948 0.000074105 7 1 0.000003889 -0.000190891 -0.000470926 8 1 0.000087111 0.000231034 0.000334501 9 1 0.000135742 0.000068189 -0.000101238 10 1 0.000088683 0.000067408 -0.000034572 11 1 -0.000310066 -0.000206506 0.000180511 12 1 -0.000390398 -0.000249194 -0.001456740 13 1 -0.000128241 0.001393878 0.000511175 14 1 0.000493887 -0.000498210 -0.001387041 ------------------------------------------------------------------- Cartesian Forces: Max 0.003058539 RMS 0.000958339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002851127 RMS 0.000714131 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 48 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00249 0.00321 0.01648 0.03963 0.04179 Eigenvalues --- 0.04438 0.04650 0.04809 0.04926 0.05153 Eigenvalues --- 0.05370 0.11253 0.12080 0.12708 0.12854 Eigenvalues --- 0.13134 0.14247 0.14958 0.15441 0.17118 Eigenvalues --- 0.17670 0.18059 0.20138 0.27419 0.28152 Eigenvalues --- 0.30624 0.33760 0.33901 0.34024 0.34061 Eigenvalues --- 0.34343 0.34430 0.34639 0.34720 0.35122 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.96049157D-04 EMin= 2.48532364D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02041008 RMS(Int)= 0.00033197 Iteration 2 RMS(Cart)= 0.00031848 RMS(Int)= 0.00005437 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005437 Iteration 1 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90522 -0.00000 0.00000 0.00044 0.00044 2.90566 R2 2.06410 -0.00014 0.00000 -0.00023 -0.00023 2.06386 R3 2.06459 0.00025 0.00000 0.00029 0.00029 2.06488 R4 2.06786 -0.00020 0.00000 -0.00023 -0.00023 2.06763 R5 2.87895 -0.00034 0.00000 -0.00127 -0.00127 2.87767 R6 2.89109 0.00097 0.00000 0.00031 0.00031 2.89139 R7 2.06863 -0.00008 0.00000 0.00034 0.00034 2.06897 R8 3.76314 -0.00013 0.00000 -0.00052 -0.00052 3.76262 R9 2.05344 -0.00008 0.00000 -0.00002 -0.00002 2.05342 R10 2.05651 0.00017 0.00000 0.00032 0.00032 2.05683 R11 2.06397 -0.00009 0.00000 -0.00008 -0.00008 2.06389 R12 2.06840 -0.00006 0.00000 0.00028 0.00028 2.06868 R13 2.06167 0.00004 0.00000 -0.00056 -0.00056 2.06111 A1 1.92640 -0.00015 0.00000 0.00007 0.00007 1.92647 A2 1.94737 0.00076 0.00000 0.00124 0.00124 1.94861 A3 1.94232 -0.00063 0.00000 -0.00127 -0.00127 1.94105 A4 1.88310 -0.00021 0.00000 -0.00046 -0.00046 1.88264 A5 1.87717 0.00030 0.00000 0.00067 0.00067 1.87785 A6 1.88487 -0.00007 0.00000 -0.00024 -0.00024 1.88463 A7 1.90313 -0.00166 0.00000 -0.01050 -0.01060 1.89252 A8 1.92062 0.00285 0.00000 0.02100 0.02104 1.94165 A9 1.90098 -0.00102 0.00000 -0.01600 -0.01605 1.88493 A10 1.96460 -0.00084 0.00000 0.00127 0.00131 1.96590 A11 1.87840 0.00111 0.00000 0.00210 0.00197 1.88037 A12 1.89477 -0.00050 0.00000 0.00101 0.00109 1.89586 A13 1.97552 0.00012 0.00000 0.00254 0.00238 1.97790 A14 1.96818 -0.00079 0.00000 -0.01212 -0.01216 1.95602 A15 1.95107 0.00068 0.00000 0.00970 0.00963 1.96070 A16 1.83609 -0.00087 0.00000 -0.01959 -0.01972 1.81637 A17 1.80968 0.00088 0.00000 0.02034 0.02016 1.82984 A18 1.91350 0.00002 0.00000 0.00008 0.00012 1.91362 A19 1.93219 -0.00032 0.00000 -0.00124 -0.00124 1.93095 A20 1.93423 -0.00020 0.00000 -0.00029 -0.00029 1.93394 A21 1.94414 0.00068 0.00000 0.00142 0.00142 1.94555 A22 1.88023 0.00016 0.00000 -0.00036 -0.00036 1.87987 A23 1.88515 -0.00014 0.00000 0.00109 0.00109 1.88625 A24 1.88566 -0.00018 0.00000 -0.00062 -0.00062 1.88504 D1 -3.13258 -0.00010 0.00000 0.01405 0.01398 -3.11860 D2 0.98784 0.00019 0.00000 0.00562 0.00560 0.99344 D3 -1.08731 -0.00028 0.00000 0.00164 0.00173 -1.08558 D4 -1.03897 0.00002 0.00000 0.01432 0.01425 -1.02471 D5 3.08146 0.00031 0.00000 0.00590 0.00588 3.08733 D6 1.00631 -0.00015 0.00000 0.00191 0.00200 1.00831 D7 1.06773 0.00003 0.00000 0.01398 0.01391 1.08164 D8 -1.09504 0.00032 0.00000 0.00556 0.00554 -1.08950 D9 3.11300 -0.00014 0.00000 0.00157 0.00166 3.11466 D10 2.95309 -0.00204 0.00000 0.00000 -0.00000 2.95309 D11 0.87120 -0.00042 0.00000 0.03254 0.03250 0.90371 D12 -1.29426 -0.00037 0.00000 0.03418 0.03424 -1.26002 D13 -1.19358 -0.00015 0.00000 0.02015 0.02013 -1.17345 D14 3.00772 0.00147 0.00000 0.05270 0.05263 3.06035 D15 0.84226 0.00152 0.00000 0.05434 0.05437 0.89663 D16 0.89356 -0.00055 0.00000 0.02356 0.02358 0.91713 D17 -1.18833 0.00107 0.00000 0.05610 0.05608 -1.13225 D18 2.92939 0.00112 0.00000 0.05774 0.05782 2.98721 D19 -1.04387 -0.00019 0.00000 0.01220 0.01220 -1.03168 D20 1.04138 -0.00033 0.00000 0.01075 0.01075 1.05213 D21 3.14135 -0.00025 0.00000 0.01071 0.01071 -3.13112 D22 3.11268 0.00047 0.00000 0.00976 0.00972 3.12240 D23 -1.08525 0.00034 0.00000 0.00831 0.00827 -1.07698 D24 1.01472 0.00042 0.00000 0.00827 0.00823 1.02296 D25 1.03508 -0.00006 0.00000 0.00569 0.00573 1.04080 D26 3.12033 -0.00020 0.00000 0.00424 0.00428 3.12461 D27 -1.06288 -0.00011 0.00000 0.00420 0.00424 -1.05864 Item Value Threshold Converged? Maximum Force 0.002014 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.078706 0.001800 NO RMS Displacement 0.020385 0.001200 NO Predicted change in Energy=-2.017126D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087205 -0.575408 -0.100300 2 6 0 0.116048 0.058611 1.285686 3 6 0 1.566149 -0.148421 1.701934 4 35 0 2.082060 0.903323 3.311941 5 6 0 -0.875594 -0.506396 2.304749 6 1 0 -1.113921 -0.424477 -0.440690 7 1 0 0.580945 -0.137478 -0.845789 8 1 0 0.097146 -1.653571 -0.073356 9 1 0 -1.903417 -0.323381 1.983959 10 1 0 -0.748129 -1.588267 2.412791 11 1 0 -0.741548 -0.051395 3.286899 12 1 0 -0.053747 1.136230 1.192936 13 1 0 2.262088 0.182698 0.935919 14 1 0 1.777233 -1.183161 1.965436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537611 0.000000 3 C 2.482729 1.522799 0.000000 4 Br 4.305316 2.946939 1.991094 0.000000 5 C 2.531912 1.530058 2.540402 3.427749 0.000000 6 H 1.092150 2.174067 3.442356 5.104859 2.756981 7 H 1.092685 2.190379 2.731599 4.541292 3.490486 8 H 1.094142 2.186074 2.752290 4.683784 2.813826 9 H 2.776019 2.170655 3.485404 4.376342 1.092163 10 H 2.788966 2.174713 2.816799 3.876398 1.094699 11 H 3.489394 2.180006 2.801249 2.980751 1.090694 12 H 2.145526 1.094850 2.129195 3.017632 2.147040 13 H 2.677246 2.177893 1.086623 2.489416 3.491933 14 H 2.848290 2.182565 1.088428 2.501881 2.758738 6 7 8 9 10 6 H 0.000000 7 H 1.766082 0.000000 8 H 1.764168 1.768970 0.000000 9 H 2.551950 3.770158 3.162943 0.000000 10 H 3.103315 3.806517 2.626725 1.765934 0.000000 11 H 3.764673 4.339989 3.815978 1.766796 1.768073 12 H 2.495697 2.486275 3.067450 2.485450 3.064816 13 H 3.696099 2.470472 3.012888 4.325036 3.791949 14 H 3.837162 3.229171 2.683403 3.779782 2.596477 11 12 13 14 11 H 0.000000 12 H 2.503638 0.000000 13 H 3.821484 2.517612 0.000000 14 H 3.061277 3.054311 1.777796 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.4191697 1.3717627 1.2196464 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 326.1426065158 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.85D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.001348 -0.000913 0.002965 Rot= 0.999997 -0.001407 0.000439 0.002079 Ang= -0.29 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.05015391 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042115 -0.000258005 0.000102953 2 6 -0.000043975 0.000288915 -0.000108413 3 6 0.000067717 0.000102953 -0.000096670 4 35 0.000028329 -0.000154803 0.000154489 5 6 0.000020944 -0.000160453 -0.000000556 6 1 -0.000038555 0.000008098 -0.000010603 7 1 -0.000029047 -0.000013847 0.000017087 8 1 -0.000024437 0.000000809 0.000018631 9 1 -0.000031717 0.000037472 0.000008634 10 1 0.000001276 0.000068050 -0.000011545 11 1 -0.000038583 0.000032095 -0.000012190 12 1 0.000020535 -0.000047873 -0.000020967 13 1 0.000019485 0.000049628 0.000015672 14 1 0.000005913 0.000046962 -0.000056524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288915 RMS 0.000084653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000278831 RMS 0.000071424 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 48 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.02D-04 DEPred=-2.02D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 1.0163D+00 4.0975D-01 Trust test= 1.00D+00 RLast= 1.37D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.00321 0.01646 0.03953 0.04174 Eigenvalues --- 0.04429 0.04648 0.04812 0.04933 0.05146 Eigenvalues --- 0.05377 0.11247 0.12079 0.12682 0.12869 Eigenvalues --- 0.13153 0.14254 0.14956 0.15438 0.17129 Eigenvalues --- 0.17581 0.18110 0.20228 0.27503 0.28147 Eigenvalues --- 0.30638 0.33757 0.33901 0.34025 0.34061 Eigenvalues --- 0.34346 0.34438 0.34646 0.34738 0.35124 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.56780003D-07 EMin= 2.48402017D-03 Quartic linear search produced a step of 0.02151. Iteration 1 RMS(Cart)= 0.00132258 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90566 -0.00000 0.00001 0.00007 0.00007 2.90574 R2 2.06386 0.00004 -0.00001 0.00014 0.00013 2.06400 R3 2.06488 -0.00003 0.00001 -0.00011 -0.00010 2.06477 R4 2.06763 -0.00000 -0.00001 -0.00002 -0.00002 2.06760 R5 2.87767 0.00011 -0.00003 0.00027 0.00024 2.87792 R6 2.89139 0.00003 0.00001 -0.00002 -0.00001 2.89138 R7 2.06897 -0.00005 0.00001 -0.00015 -0.00014 2.06883 R8 3.76262 0.00005 -0.00001 0.00024 0.00023 3.76285 R9 2.05342 0.00002 -0.00000 0.00004 0.00004 2.05346 R10 2.05683 -0.00006 0.00001 -0.00017 -0.00017 2.05666 R11 2.06389 0.00003 -0.00000 0.00011 0.00011 2.06400 R12 2.06868 -0.00007 0.00001 -0.00022 -0.00022 2.06846 R13 2.06111 -0.00000 -0.00001 0.00002 0.00000 2.06112 A1 1.92647 -0.00001 0.00000 -0.00016 -0.00016 1.92631 A2 1.94861 0.00002 0.00003 0.00021 0.00024 1.94885 A3 1.94105 -0.00002 -0.00003 -0.00008 -0.00011 1.94094 A4 1.88264 -0.00000 -0.00001 -0.00008 -0.00009 1.88255 A5 1.87785 0.00000 0.00001 -0.00013 -0.00012 1.87773 A6 1.88463 0.00001 -0.00001 0.00024 0.00023 1.88486 A7 1.89252 -0.00001 -0.00023 -0.00020 -0.00043 1.89209 A8 1.94165 -0.00015 0.00045 -0.00048 -0.00003 1.94162 A9 1.88493 0.00011 -0.00035 0.00013 -0.00021 1.88471 A10 1.96590 0.00008 0.00003 0.00058 0.00061 1.96651 A11 1.88037 -0.00002 0.00004 -0.00021 -0.00017 1.88020 A12 1.89586 -0.00001 0.00002 0.00018 0.00020 1.89606 A13 1.97790 0.00020 0.00005 0.00097 0.00101 1.97891 A14 1.95602 0.00002 -0.00026 -0.00026 -0.00052 1.95549 A15 1.96070 -0.00008 0.00021 -0.00000 0.00020 1.96090 A16 1.81637 0.00000 -0.00042 -0.00061 -0.00103 1.81534 A17 1.82984 -0.00016 0.00043 -0.00001 0.00042 1.83026 A18 1.91362 0.00000 0.00000 -0.00012 -0.00012 1.91351 A19 1.93095 -0.00000 -0.00003 -0.00016 -0.00018 1.93077 A20 1.93394 -0.00000 -0.00001 0.00012 0.00012 1.93406 A21 1.94555 0.00001 0.00003 -0.00002 0.00001 1.94556 A22 1.87987 0.00002 -0.00001 0.00022 0.00021 1.88008 A23 1.88625 -0.00003 0.00002 -0.00043 -0.00041 1.88583 A24 1.88504 0.00001 -0.00001 0.00028 0.00027 1.88530 D1 -3.11860 -0.00001 0.00030 0.00173 0.00203 -3.11657 D2 0.99344 -0.00001 0.00012 0.00146 0.00158 0.99502 D3 -1.08558 0.00002 0.00004 0.00144 0.00148 -1.08410 D4 -1.02471 -0.00001 0.00031 0.00166 0.00196 -1.02275 D5 3.08733 -0.00001 0.00013 0.00139 0.00151 3.08884 D6 1.00831 0.00002 0.00004 0.00137 0.00142 1.00972 D7 1.08164 0.00000 0.00030 0.00205 0.00235 1.08399 D8 -1.08950 0.00001 0.00012 0.00178 0.00190 -1.08760 D9 3.11466 0.00004 0.00004 0.00176 0.00180 3.11646 D10 2.95309 0.00028 -0.00000 0.00000 0.00000 2.95309 D11 0.90371 0.00012 0.00070 0.00030 0.00100 0.90471 D12 -1.26002 0.00016 0.00074 0.00066 0.00140 -1.25862 D13 -1.17345 0.00013 0.00043 -0.00037 0.00006 -1.17338 D14 3.06035 -0.00003 0.00113 -0.00007 0.00106 3.06142 D15 0.89663 0.00001 0.00117 0.00029 0.00146 0.89809 D16 0.91713 0.00016 0.00051 0.00006 0.00057 0.91770 D17 -1.13225 0.00000 0.00121 0.00037 0.00157 -1.13068 D18 2.98721 0.00004 0.00124 0.00072 0.00197 2.98918 D19 -1.03168 -0.00005 0.00026 0.00091 0.00117 -1.03050 D20 1.05213 -0.00004 0.00023 0.00116 0.00139 1.05352 D21 -3.13112 -0.00002 0.00023 0.00158 0.00181 -3.12931 D22 3.12240 0.00002 0.00021 0.00111 0.00132 3.12372 D23 -1.07698 0.00003 0.00018 0.00136 0.00153 -1.07544 D24 1.02296 0.00005 0.00018 0.00178 0.00196 1.02491 D25 1.04080 -0.00001 0.00012 0.00090 0.00102 1.04182 D26 3.12461 0.00001 0.00009 0.00114 0.00124 3.12585 D27 -1.05864 0.00003 0.00009 0.00157 0.00166 -1.05698 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004034 0.001800 NO RMS Displacement 0.001323 0.001200 NO Predicted change in Energy=-4.695466D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087034 -0.575464 -0.100022 2 6 0 0.115810 0.058489 1.286097 3 6 0 1.566216 -0.148237 1.701903 4 35 0 2.084195 0.902579 3.312003 5 6 0 -0.876075 -0.506688 2.304821 6 1 0 -1.113335 -0.423100 -0.441247 7 1 0 0.582207 -0.138671 -0.845120 8 1 0 0.095547 -1.653902 -0.072577 9 1 0 -1.903810 -0.324672 1.982988 10 1 0 -0.747718 -1.588231 2.413915 11 1 0 -0.743559 -0.050456 3.286610 12 1 0 -0.053976 1.136016 1.193138 13 1 0 2.261424 0.184349 0.935827 14 1 0 1.778217 -1.183108 1.963778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537650 0.000000 3 C 2.482477 1.522928 0.000000 4 Br 4.305898 2.948104 1.991215 0.000000 5 C 2.531913 1.530052 2.541020 3.429818 0.000000 6 H 1.092219 2.174039 3.442185 5.105733 2.757566 7 H 1.092630 2.190545 2.730511 4.541128 3.490580 8 H 1.094129 2.186021 2.752939 4.684623 2.812858 9 H 2.775338 2.170560 3.485859 4.379110 1.092219 10 H 2.789638 2.174704 2.816884 3.876909 1.094583 11 H 3.489403 2.180008 2.802841 2.984144 1.090696 12 H 2.145348 1.094776 2.129124 3.019247 2.147129 13 H 2.676856 2.177657 1.086646 2.488669 3.492217 14 H 2.847396 2.182753 1.088339 2.502284 2.760276 6 7 8 9 10 6 H 0.000000 7 H 1.766033 0.000000 8 H 1.764139 1.769063 0.000000 9 H 2.551756 3.770023 3.160637 0.000000 10 H 3.105344 3.806735 2.626414 1.766020 0.000000 11 H 3.764640 4.340119 3.815662 1.766580 1.768153 12 H 2.494855 2.486775 3.067252 2.485832 3.064816 13 H 3.695176 2.468985 3.014476 4.324907 3.792324 14 H 3.837034 3.226639 2.683238 3.780820 2.597517 11 12 13 14 11 H 0.000000 12 H 2.503171 0.000000 13 H 3.822465 2.516537 0.000000 14 H 3.064660 3.054367 1.777670 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.4182601 1.3709796 1.2189351 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 326.0852293197 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.85D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000371 0.000484 0.000776 Rot= 1.000000 -0.000061 -0.000159 0.000161 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.05015438 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070021 -0.000277669 0.000130131 2 6 0.000060461 0.000278753 -0.000114417 3 6 0.000092280 0.000205963 -0.000186609 4 35 -0.000075645 -0.000200402 0.000155962 5 6 0.000006012 -0.000029555 -0.000009468 6 1 -0.000003983 -0.000001244 0.000001556 7 1 -0.000001912 -0.000003182 0.000008150 8 1 -0.000002903 -0.000002148 0.000001805 9 1 -0.000003713 0.000008963 0.000004939 10 1 0.000001874 0.000010442 0.000001482 11 1 -0.000001534 0.000008675 0.000004096 12 1 -0.000002042 -0.000000925 0.000002507 13 1 -0.000001484 -0.000000227 -0.000002478 14 1 0.000002611 0.000002556 0.000002343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278753 RMS 0.000091396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334857 RMS 0.000068955 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 48 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.71D-07 DEPred=-4.70D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 8.12D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00244 0.00320 0.01654 0.03957 0.04188 Eigenvalues --- 0.04430 0.04620 0.04817 0.04936 0.05099 Eigenvalues --- 0.05341 0.11249 0.12078 0.12709 0.12891 Eigenvalues --- 0.13249 0.14234 0.14952 0.15459 0.17133 Eigenvalues --- 0.17586 0.18196 0.20601 0.27474 0.28150 Eigenvalues --- 0.30552 0.33745 0.33903 0.34016 0.34061 Eigenvalues --- 0.34321 0.34384 0.34617 0.34693 0.35129 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.38695352D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.06152 -0.06152 Iteration 1 RMS(Cart)= 0.00010552 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90574 -0.00000 0.00000 -0.00001 -0.00000 2.90573 R2 2.06400 0.00000 0.00001 0.00000 0.00001 2.06401 R3 2.06477 -0.00001 -0.00001 -0.00002 -0.00002 2.06475 R4 2.06760 0.00000 -0.00000 0.00000 0.00000 2.06761 R5 2.87792 0.00001 0.00001 0.00003 0.00004 2.87796 R6 2.89138 -0.00000 -0.00000 0.00000 -0.00000 2.89138 R7 2.06883 -0.00000 -0.00001 0.00000 -0.00001 2.06882 R8 3.76285 0.00000 0.00001 0.00000 0.00002 3.76287 R9 2.05346 0.00000 0.00000 -0.00000 0.00000 2.05347 R10 2.05666 -0.00000 -0.00001 0.00000 -0.00001 2.05665 R11 2.06400 0.00000 0.00001 0.00001 0.00001 2.06401 R12 2.06846 -0.00001 -0.00001 -0.00002 -0.00003 2.06843 R13 2.06112 0.00001 0.00000 0.00002 0.00002 2.06114 A1 1.92631 -0.00000 -0.00001 -0.00001 -0.00002 1.92629 A2 1.94885 -0.00000 0.00001 -0.00003 -0.00001 1.94883 A3 1.94094 -0.00000 -0.00001 -0.00001 -0.00001 1.94093 A4 1.88255 0.00000 -0.00001 0.00004 0.00004 1.88259 A5 1.87773 -0.00000 -0.00001 -0.00001 -0.00002 1.87771 A6 1.88486 0.00000 0.00001 0.00001 0.00002 1.88488 A7 1.89209 0.00004 -0.00003 0.00003 -0.00000 1.89209 A8 1.94162 -0.00013 -0.00000 0.00005 0.00004 1.94167 A9 1.88471 0.00011 -0.00001 0.00003 0.00001 1.88473 A10 1.96651 0.00000 0.00004 -0.00007 -0.00003 1.96648 A11 1.88020 0.00000 -0.00001 0.00001 -0.00000 1.88020 A12 1.89606 -0.00000 0.00001 -0.00004 -0.00002 1.89604 A13 1.97891 -0.00001 0.00006 -0.00010 -0.00004 1.97888 A14 1.95549 0.00006 -0.00003 0.00002 -0.00002 1.95548 A15 1.96090 -0.00006 0.00001 0.00003 0.00004 1.96094 A16 1.81534 0.00013 -0.00006 0.00009 0.00002 1.81536 A17 1.83026 -0.00012 0.00003 -0.00005 -0.00002 1.83024 A18 1.91351 -0.00000 -0.00001 0.00002 0.00001 1.91352 A19 1.93077 0.00000 -0.00001 0.00003 0.00002 1.93079 A20 1.93406 0.00000 0.00001 0.00003 0.00004 1.93410 A21 1.94556 -0.00001 0.00000 -0.00007 -0.00007 1.94549 A22 1.88008 0.00000 0.00001 0.00006 0.00007 1.88015 A23 1.88583 -0.00000 -0.00003 -0.00006 -0.00008 1.88575 A24 1.88530 0.00000 0.00002 0.00001 0.00003 1.88533 D1 -3.11657 -0.00005 0.00012 0.00009 0.00022 -3.11636 D2 0.99502 0.00001 0.00010 0.00013 0.00023 0.99525 D3 -1.08410 0.00003 0.00009 0.00013 0.00022 -1.08387 D4 -1.02275 -0.00004 0.00012 0.00012 0.00025 -1.02251 D5 3.08884 0.00002 0.00009 0.00016 0.00026 3.08910 D6 1.00972 0.00003 0.00009 0.00016 0.00025 1.00998 D7 1.08399 -0.00004 0.00014 0.00011 0.00026 1.08424 D8 -1.08760 0.00002 0.00012 0.00015 0.00027 -1.08733 D9 3.11646 0.00003 0.00011 0.00015 0.00026 3.11673 D10 2.95309 0.00033 0.00000 0.00000 0.00000 2.95310 D11 0.90471 0.00013 0.00006 -0.00005 0.00001 0.90472 D12 -1.25862 0.00013 0.00009 -0.00011 -0.00002 -1.25864 D13 -1.17338 0.00019 0.00000 0.00003 0.00004 -1.17335 D14 3.06142 -0.00001 0.00007 -0.00002 0.00004 3.06146 D15 0.89809 -0.00002 0.00009 -0.00008 0.00001 0.89810 D16 0.91770 0.00019 0.00004 -0.00005 -0.00001 0.91769 D17 -1.13068 -0.00002 0.00010 -0.00010 -0.00001 -1.13069 D18 2.98918 -0.00002 0.00012 -0.00016 -0.00004 2.98914 D19 -1.03050 -0.00004 0.00007 -0.00016 -0.00009 -1.03059 D20 1.05352 -0.00003 0.00009 -0.00005 0.00003 1.05356 D21 -3.12931 -0.00003 0.00011 -0.00006 0.00005 -3.12926 D22 3.12372 0.00001 0.00008 -0.00018 -0.00010 3.12362 D23 -1.07544 0.00002 0.00009 -0.00007 0.00003 -1.07542 D24 1.02491 0.00002 0.00012 -0.00008 0.00004 1.02495 D25 1.04182 0.00001 0.00006 -0.00013 -0.00006 1.04176 D26 3.12585 0.00002 0.00008 -0.00001 0.00006 3.12591 D27 -1.05698 0.00002 0.00010 -0.00003 0.00008 -1.05691 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000409 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-4.990990D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5377 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0922 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0926 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5229 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5301 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0948 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9912 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0866 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0883 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0922 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0946 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0907 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.3693 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.6608 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.2076 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.8621 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.586 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9944 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.4088 -DE/DX = 0.0 ! ! A8 A(1,2,5) 111.2468 -DE/DX = -0.0001 ! ! A9 A(1,2,12) 107.9862 -DE/DX = 0.0001 ! ! A10 A(3,2,5) 112.673 -DE/DX = 0.0 ! ! A11 A(3,2,12) 107.7274 -DE/DX = 0.0 ! ! A12 A(5,2,12) 108.6364 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.3834 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.0415 -DE/DX = 0.0001 ! ! A15 A(2,3,14) 112.3515 -DE/DX = -0.0001 ! ! A16 A(4,3,13) 104.0112 -DE/DX = 0.0001 ! ! A17 A(4,3,14) 104.8662 -DE/DX = -0.0001 ! ! A18 A(13,3,14) 109.6358 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.6251 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.8132 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.4725 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.7205 -DE/DX = 0.0 ! ! A23 A(9,5,11) 108.0504 -DE/DX = 0.0 ! ! A24 A(10,5,11) 108.0199 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -178.5666 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 57.0105 -DE/DX = 0.0 ! ! D3 D(6,1,2,12) -62.1143 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -58.5994 -DE/DX = 0.0 ! ! D5 D(7,1,2,5) 176.9777 -DE/DX = 0.0 ! ! D6 D(7,1,2,12) 57.853 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) 62.1078 -DE/DX = 0.0 ! ! D8 D(8,1,2,5) -62.3151 -DE/DX = 0.0 ! ! D9 D(8,1,2,12) 178.5601 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 169.1998 -DE/DX = 0.0003 ! ! D11 D(1,2,3,13) 51.836 -DE/DX = 0.0001 ! ! D12 D(1,2,3,14) -72.1135 -DE/DX = 0.0001 ! ! D13 D(5,2,3,4) -67.23 -DE/DX = 0.0002 ! ! D14 D(5,2,3,13) 175.4062 -DE/DX = 0.0 ! ! D15 D(5,2,3,14) 51.4567 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 52.5806 -DE/DX = 0.0002 ! ! D17 D(12,2,3,13) -64.7832 -DE/DX = 0.0 ! ! D18 D(12,2,3,14) 171.2672 -DE/DX = 0.0 ! ! D19 D(1,2,5,9) -59.0435 -DE/DX = 0.0 ! ! D20 D(1,2,5,10) 60.3624 -DE/DX = 0.0 ! ! D21 D(1,2,5,11) -179.2962 -DE/DX = 0.0 ! ! D22 D(3,2,5,9) 178.9758 -DE/DX = 0.0 ! ! D23 D(3,2,5,10) -61.6183 -DE/DX = 0.0 ! ! D24 D(3,2,5,11) 58.7232 -DE/DX = 0.0 ! ! D25 D(12,2,5,9) 59.6919 -DE/DX = 0.0 ! ! D26 D(12,2,5,10) 179.0978 -DE/DX = 0.0 ! ! D27 D(12,2,5,11) -60.5607 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00816606 RMS(Int)= 0.00623734 Iteration 2 RMS(Cart)= 0.00007165 RMS(Int)= 0.00623709 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00623709 Iteration 1 RMS(Cart)= 0.00514150 RMS(Int)= 0.00393274 Iteration 2 RMS(Cart)= 0.00323919 RMS(Int)= 0.00436679 Iteration 3 RMS(Cart)= 0.00204126 RMS(Int)= 0.00500447 Iteration 4 RMS(Cart)= 0.00128656 RMS(Int)= 0.00550321 Iteration 5 RMS(Cart)= 0.00081098 RMS(Int)= 0.00584594 Iteration 6 RMS(Cart)= 0.00051123 RMS(Int)= 0.00607125 Iteration 7 RMS(Cart)= 0.00032229 RMS(Int)= 0.00621654 Iteration 8 RMS(Cart)= 0.00020318 RMS(Int)= 0.00630934 Iteration 9 RMS(Cart)= 0.00012809 RMS(Int)= 0.00636830 Iteration 10 RMS(Cart)= 0.00008075 RMS(Int)= 0.00640565 Iteration 11 RMS(Cart)= 0.00005091 RMS(Int)= 0.00642926 Iteration 12 RMS(Cart)= 0.00003210 RMS(Int)= 0.00644417 Iteration 13 RMS(Cart)= 0.00002024 RMS(Int)= 0.00645359 Iteration 14 RMS(Cart)= 0.00001276 RMS(Int)= 0.00645952 Iteration 15 RMS(Cart)= 0.00000804 RMS(Int)= 0.00646327 Iteration 16 RMS(Cart)= 0.00000507 RMS(Int)= 0.00646563 Iteration 17 RMS(Cart)= 0.00000320 RMS(Int)= 0.00646712 Iteration 18 RMS(Cart)= 0.00000202 RMS(Int)= 0.00646806 Iteration 19 RMS(Cart)= 0.00000127 RMS(Int)= 0.00646865 Iteration 20 RMS(Cart)= 0.00000080 RMS(Int)= 0.00646903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096243 -0.584201 -0.093173 2 6 0 0.123291 0.073246 1.279424 3 6 0 1.574110 -0.130815 1.695194 4 35 0 2.069433 0.861439 3.349154 5 6 0 -0.868660 -0.501131 2.292930 6 1 0 -1.126764 -0.438002 -0.424267 7 1 0 0.563562 -0.159875 -0.853739 8 1 0 0.087219 -1.661974 -0.049677 9 1 0 -1.896383 -0.322937 1.968904 10 1 0 -0.735136 -1.582428 2.398030 11 1 0 -0.741286 -0.048182 3.276931 12 1 0 -0.050026 1.150737 1.192792 13 1 0 2.279219 0.202246 0.938418 14 1 0 1.775772 -1.169219 1.951194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537678 0.000000 3 C 2.488754 1.522951 0.000000 4 Br 4.316208 2.948305 1.991356 0.000000 5 C 2.509385 1.530055 2.541957 3.406552 0.000000 6 H 1.092232 2.174068 3.446911 5.113015 2.730157 7 H 1.092637 2.190564 2.742100 4.579852 3.474081 8 H 1.094141 2.186046 2.756785 4.674274 2.783714 9 H 2.749714 2.170582 3.486567 4.362973 1.092227 10 H 2.758755 2.174725 2.816695 3.839626 1.094567 11 H 3.472895 2.179970 2.805312 2.955125 1.090709 12 H 2.160059 1.094775 2.128991 3.037383 2.146889 13 H 2.706566 2.186539 1.086655 2.508027 3.498369 14 H 2.833042 2.173864 1.088341 2.482761 2.748844 6 7 8 9 10 6 H 0.000000 7 H 1.766070 0.000000 8 H 1.764137 1.769102 0.000000 9 H 2.516510 3.747697 3.130873 0.000000 10 H 3.070576 3.779454 2.583382 1.766058 0.000000 11 H 3.741579 4.333306 3.789071 1.766543 1.768167 12 H 2.509648 2.506489 3.077971 2.486584 3.064664 13 H 3.723915 2.507277 3.042451 4.332825 3.794979 14 H 3.821283 3.218055 2.664114 3.768452 2.583614 11 12 13 14 11 H 0.000000 12 H 2.501776 0.000000 13 H 3.828160 2.527790 0.000000 14 H 3.057757 3.048099 1.777665 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5343164 1.3710428 1.2200030 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 326.3793702321 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.65D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.016618 0.025166 0.011186 Rot= 0.999975 -0.005687 0.003559 0.002364 Ang= -0.82 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) = -2732.04995116 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001872697 0.002092829 -0.001386149 2 6 -0.001460202 -0.001558656 0.000444942 3 6 -0.001374649 -0.003597217 0.002007255 4 35 0.000529293 0.001275965 -0.001038270 5 6 0.000350119 0.001033749 0.002257214 6 1 0.000145267 0.000125436 0.000064749 7 1 0.000001535 -0.000196966 -0.000465821 8 1 0.000088888 0.000241342 0.000333768 9 1 0.000137757 0.000067545 -0.000103410 10 1 0.000088696 0.000073902 -0.000023895 11 1 -0.000319887 -0.000209552 0.000176197 12 1 -0.000419159 -0.000275691 -0.001445437 13 1 -0.000148124 0.001348850 0.000578587 14 1 0.000507769 -0.000421537 -0.001399730 ------------------------------------------------------------------- Cartesian Forces: Max 0.003597217 RMS 0.001094475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003118628 RMS 0.000804126 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 49 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00244 0.00320 0.01653 0.03956 0.04190 Eigenvalues --- 0.04438 0.04614 0.04815 0.04931 0.05101 Eigenvalues --- 0.05339 0.11261 0.12079 0.12721 0.12891 Eigenvalues --- 0.13266 0.14223 0.14954 0.15462 0.17118 Eigenvalues --- 0.17585 0.18183 0.20543 0.27473 0.28136 Eigenvalues --- 0.30546 0.33746 0.33903 0.34014 0.34060 Eigenvalues --- 0.34321 0.34384 0.34617 0.34692 0.35128 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.96956765D-04 EMin= 2.44379562D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02107655 RMS(Int)= 0.00034587 Iteration 2 RMS(Cart)= 0.00033266 RMS(Int)= 0.00005547 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005547 Iteration 1 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000299 Iteration 4 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90579 0.00003 0.00000 0.00056 0.00056 2.90636 R2 2.06402 -0.00014 0.00000 -0.00000 -0.00000 2.06402 R3 2.06479 0.00025 0.00000 -0.00005 -0.00005 2.06473 R4 2.06763 -0.00021 0.00000 -0.00027 -0.00027 2.06736 R5 2.87796 -0.00024 0.00000 -0.00033 -0.00033 2.87763 R6 2.89138 0.00100 0.00000 0.00046 0.00046 2.89184 R7 2.06882 -0.00009 0.00000 0.00013 0.00013 2.06895 R8 3.76312 -0.00009 0.00000 -0.00005 -0.00005 3.76307 R9 2.05348 -0.00009 0.00000 0.00004 0.00004 2.05352 R10 2.05667 0.00017 0.00000 0.00009 0.00009 2.05675 R11 2.06401 -0.00009 0.00000 0.00016 0.00016 2.06417 R12 2.06843 -0.00006 0.00000 -0.00030 -0.00030 2.06813 R13 2.06114 0.00003 0.00000 -0.00033 -0.00033 2.06081 A1 1.92630 -0.00014 0.00000 -0.00019 -0.00019 1.92611 A2 1.94883 0.00076 0.00000 0.00136 0.00136 1.95019 A3 1.94093 -0.00063 0.00000 -0.00159 -0.00159 1.93933 A4 1.88258 -0.00022 0.00000 -0.00024 -0.00024 1.88234 A5 1.87770 0.00030 0.00000 0.00049 0.00049 1.87818 A6 1.88489 -0.00006 0.00000 0.00020 0.00020 1.88509 A7 1.89907 -0.00173 0.00000 -0.01078 -0.01089 1.88819 A8 1.91582 0.00312 0.00000 0.02113 0.02117 1.93699 A9 1.90453 -0.00124 0.00000 -0.01572 -0.01577 1.88876 A10 1.96760 -0.00083 0.00000 0.00155 0.00158 1.96918 A11 1.87999 0.00112 0.00000 0.00211 0.00198 1.88197 A12 1.89573 -0.00052 0.00000 0.00062 0.00070 1.89644 A13 1.97898 0.00027 0.00000 0.00384 0.00367 1.98265 A14 1.96812 -0.00094 0.00000 -0.01256 -0.01259 1.95553 A15 1.94827 0.00080 0.00000 0.00992 0.00983 1.95811 A16 1.83828 -0.00117 0.00000 -0.01985 -0.01996 1.81833 A17 1.80695 0.00108 0.00000 0.01974 0.01955 1.82649 A18 1.91348 0.00002 0.00000 -0.00005 -0.00000 1.91348 A19 1.93079 -0.00033 0.00000 -0.00135 -0.00135 1.92944 A20 1.93410 -0.00019 0.00000 0.00038 0.00038 1.93448 A21 1.94549 0.00069 0.00000 0.00078 0.00078 1.94627 A22 1.88015 0.00016 0.00000 0.00064 0.00064 1.88078 A23 1.88575 -0.00014 0.00000 -0.00025 -0.00025 1.88550 A24 1.88533 -0.00019 0.00000 -0.00019 -0.00019 1.88514 D1 -3.12480 -0.00000 0.00000 0.01680 0.01673 -3.10808 D2 0.99772 0.00015 0.00000 0.00825 0.00823 1.00594 D3 -1.07791 -0.00033 0.00000 0.00439 0.00448 -1.07343 D4 -1.03095 0.00012 0.00000 0.01725 0.01718 -1.01377 D5 3.09157 0.00027 0.00000 0.00870 0.00868 3.10025 D6 1.01594 -0.00021 0.00000 0.00485 0.00494 1.02088 D7 1.07581 0.00013 0.00000 0.01734 0.01727 1.09308 D8 -1.08485 0.00028 0.00000 0.00879 0.00877 -1.07608 D9 3.12271 -0.00020 0.00000 0.00493 0.00502 3.12773 D10 3.01593 -0.00273 0.00000 0.00000 0.00000 3.01593 D11 0.92870 -0.00070 0.00000 0.03246 0.03242 0.96112 D12 -1.23453 -0.00063 0.00000 0.03440 0.03447 -1.20006 D13 -1.13772 -0.00054 0.00000 0.02026 0.02023 -1.11748 D14 3.05825 0.00149 0.00000 0.05272 0.05265 3.11090 D15 0.89501 0.00156 0.00000 0.05467 0.05470 0.94971 D16 0.95348 -0.00094 0.00000 0.02339 0.02340 0.97689 D17 -1.13374 0.00109 0.00000 0.05584 0.05582 -1.07792 D18 2.98621 0.00116 0.00000 0.05779 0.05787 3.04408 D19 -1.03645 -0.00012 0.00000 0.01200 0.01201 -1.02444 D20 1.04770 -0.00025 0.00000 0.01217 0.01217 1.05987 D21 -3.13512 -0.00017 0.00000 0.01271 0.01272 -3.12240 D22 3.12667 0.00044 0.00000 0.00971 0.00967 3.13634 D23 -1.07237 0.00030 0.00000 0.00988 0.00984 -1.06253 D24 1.02800 0.00039 0.00000 0.01042 0.01038 1.03838 D25 1.04458 -0.00010 0.00000 0.00570 0.00573 1.05031 D26 3.12873 -0.00023 0.00000 0.00586 0.00590 3.13463 D27 -1.05409 -0.00015 0.00000 0.00641 0.00644 -1.04764 Item Value Threshold Converged? Maximum Force 0.002000 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.080560 0.001800 NO RMS Displacement 0.021046 0.001200 NO Predicted change in Energy=-2.023429D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088537 -0.586509 -0.095886 2 6 0 0.116020 0.064602 1.282368 3 6 0 1.568256 -0.138396 1.693045 4 35 0 2.071000 0.838480 3.353874 5 6 0 -0.874189 -0.495994 2.305611 6 1 0 -1.113256 -0.431869 -0.440860 7 1 0 0.584651 -0.165291 -0.846346 8 1 0 0.086657 -1.665495 -0.051941 9 1 0 -1.902072 -0.326081 1.977395 10 1 0 -0.737250 -1.574727 2.429347 11 1 0 -0.749503 -0.026108 3.281789 12 1 0 -0.056451 1.141049 1.181383 13 1 0 2.260215 0.236631 0.943771 14 1 0 1.792568 -1.181384 1.908564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537977 0.000000 3 C 2.479122 1.522779 0.000000 4 Br 4.312197 2.951605 1.991329 0.000000 5 C 2.528365 1.530297 2.543354 3.399090 0.000000 6 H 1.092231 2.174193 3.439503 5.114028 2.757602 7 H 1.092610 2.191778 2.723364 4.567126 3.488899 8 H 1.093999 2.185058 2.751753 4.669806 2.801608 9 H 2.766808 2.169883 3.487013 4.363049 1.092310 10 H 2.788226 2.175093 2.814347 3.816358 1.094407 11 H 3.487064 2.180606 2.812246 2.950924 1.090533 12 H 2.148698 1.094843 2.130364 3.055702 2.147672 13 H 2.697236 2.177570 1.086675 2.491309 3.495115 14 H 2.812516 2.180691 1.088388 2.499260 2.781905 6 7 8 9 10 6 H 0.000000 7 H 1.765891 0.000000 8 H 1.764336 1.769093 0.000000 9 H 2.545856 3.766054 3.141222 0.000000 10 H 3.112168 3.803169 2.616075 1.766405 0.000000 11 H 3.762323 4.340604 3.807953 1.766307 1.767775 12 H 2.494510 2.495841 3.068918 2.488458 3.065345 13 H 3.707344 2.484668 3.055140 4.325466 3.804307 14 H 3.811217 3.175065 2.643496 3.792973 2.612645 11 12 13 14 11 H 0.000000 12 H 2.500857 0.000000 13 H 3.820178 2.498273 0.000000 14 H 3.111677 3.056363 1.777719 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.4720629 1.3754931 1.2210120 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 326.3807239650 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.70D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000949 -0.000035 0.003605 Rot= 0.999996 -0.001554 0.000169 0.002293 Ang= -0.32 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.05015192 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013496 0.000324037 -0.000064993 2 6 -0.000048048 -0.000388337 0.000192108 3 6 -0.000118099 -0.000222560 0.000231858 4 35 0.000119801 0.000236332 -0.000206173 5 6 -0.000069944 0.000240934 0.000048232 6 1 0.000035519 0.000005537 -0.000015882 7 1 0.000029699 0.000016437 -0.000060044 8 1 0.000010515 0.000004663 -0.000004433 9 1 0.000034338 -0.000071987 -0.000040309 10 1 -0.000002717 -0.000077294 -0.000005502 11 1 0.000007465 -0.000063117 -0.000028603 12 1 0.000006541 -0.000014023 -0.000047789 13 1 0.000016251 0.000018653 0.000042320 14 1 -0.000007825 -0.000009276 -0.000040789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388337 RMS 0.000122152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000396966 RMS 0.000087546 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 49 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.01D-04 DEPred=-2.02D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 1.0163D+00 4.1711D-01 Trust test= 9.92D-01 RLast= 1.39D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00320 0.01656 0.03959 0.04185 Eigenvalues --- 0.04425 0.04630 0.04818 0.04929 0.05103 Eigenvalues --- 0.05334 0.11247 0.12078 0.12698 0.12895 Eigenvalues --- 0.13315 0.14241 0.14951 0.15453 0.17110 Eigenvalues --- 0.17574 0.18210 0.20615 0.27519 0.28140 Eigenvalues --- 0.30550 0.33748 0.33903 0.34017 0.34060 Eigenvalues --- 0.34309 0.34390 0.34615 0.34692 0.35130 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.13715580D-07 EMin= 2.44548875D-03 Quartic linear search produced a step of 0.01297. Iteration 1 RMS(Cart)= 0.00105464 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000073 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90636 -0.00003 0.00001 -0.00006 -0.00005 2.90630 R2 2.06402 -0.00003 -0.00000 -0.00009 -0.00009 2.06393 R3 2.06473 0.00007 -0.00000 0.00018 0.00018 2.06491 R4 2.06736 -0.00000 -0.00000 0.00003 0.00003 2.06739 R5 2.87763 0.00001 -0.00000 -0.00011 -0.00012 2.87752 R6 2.89184 -0.00001 0.00001 -0.00011 -0.00010 2.89174 R7 2.06895 -0.00001 0.00000 0.00001 0.00001 2.06896 R8 3.76307 -0.00003 -0.00000 -0.00031 -0.00031 3.76276 R9 2.05352 -0.00001 0.00000 -0.00004 -0.00004 2.05348 R10 2.05675 -0.00000 0.00000 0.00002 0.00002 2.05677 R11 2.06417 -0.00003 0.00000 -0.00012 -0.00012 2.06405 R12 2.06813 0.00008 -0.00000 0.00027 0.00027 2.06840 R13 2.06081 -0.00005 -0.00000 -0.00015 -0.00015 2.06066 A1 1.92611 0.00002 -0.00000 0.00014 0.00014 1.92625 A2 1.95019 0.00002 0.00002 0.00010 0.00012 1.95032 A3 1.93933 -0.00000 -0.00002 0.00008 0.00006 1.93939 A4 1.88234 -0.00003 -0.00000 -0.00020 -0.00020 1.88213 A5 1.87818 -0.00000 0.00001 0.00001 0.00001 1.87820 A6 1.88509 -0.00001 0.00000 -0.00015 -0.00014 1.88495 A7 1.88819 -0.00005 -0.00014 0.00015 0.00001 1.88819 A8 1.93699 0.00011 0.00027 -0.00047 -0.00020 1.93679 A9 1.88876 -0.00013 -0.00020 -0.00035 -0.00056 1.88820 A10 1.96918 0.00006 0.00002 0.00053 0.00055 1.96973 A11 1.88197 -0.00001 0.00003 -0.00005 -0.00003 1.88194 A12 1.89644 0.00001 0.00001 0.00018 0.00019 1.89663 A13 1.98265 0.00011 0.00005 0.00051 0.00056 1.98320 A14 1.95553 -0.00006 -0.00016 0.00007 -0.00009 1.95543 A15 1.95811 0.00004 0.00013 -0.00028 -0.00015 1.95795 A16 1.81833 -0.00022 -0.00026 -0.00036 -0.00062 1.81770 A17 1.82649 0.00014 0.00025 0.00022 0.00047 1.82697 A18 1.91348 -0.00000 -0.00000 -0.00017 -0.00016 1.91332 A19 1.92944 -0.00002 -0.00002 -0.00012 -0.00014 1.92930 A20 1.93448 -0.00002 0.00000 -0.00036 -0.00035 1.93413 A21 1.94627 0.00005 0.00001 0.00052 0.00053 1.94680 A22 1.88078 -0.00002 0.00001 -0.00052 -0.00051 1.88027 A23 1.88550 0.00003 -0.00000 0.00071 0.00071 1.88621 A24 1.88514 -0.00002 -0.00000 -0.00024 -0.00024 1.88490 D1 -3.10808 0.00008 0.00022 0.00096 0.00118 -3.10690 D2 1.00594 -0.00003 0.00011 0.00051 0.00061 1.00656 D3 -1.07343 -0.00003 0.00006 0.00079 0.00085 -1.07258 D4 -1.01377 0.00007 0.00022 0.00087 0.00109 -1.01268 D5 3.10025 -0.00004 0.00011 0.00042 0.00053 3.10078 D6 1.02088 -0.00004 0.00006 0.00070 0.00077 1.02164 D7 1.09308 0.00007 0.00022 0.00081 0.00103 1.09411 D8 -1.07608 -0.00004 0.00011 0.00036 0.00047 -1.07561 D9 3.12773 -0.00004 0.00007 0.00064 0.00071 3.12843 D10 3.01593 -0.00040 0.00000 0.00000 0.00000 3.01593 D11 0.96112 -0.00014 0.00042 0.00007 0.00049 0.96161 D12 -1.20006 -0.00012 0.00045 0.00045 0.00089 -1.19917 D13 -1.11748 -0.00025 0.00026 -0.00014 0.00012 -1.11736 D14 3.11090 0.00000 0.00068 -0.00007 0.00061 3.11151 D15 0.94971 0.00002 0.00071 0.00031 0.00102 0.95073 D16 0.97689 -0.00022 0.00030 0.00037 0.00067 0.97756 D17 -1.07792 0.00004 0.00072 0.00043 0.00116 -1.07676 D18 3.04408 0.00006 0.00075 0.00081 0.00156 3.04565 D19 -1.02444 0.00009 0.00016 0.00273 0.00289 -1.02156 D20 1.05987 0.00004 0.00016 0.00177 0.00193 1.06180 D21 -3.12240 0.00003 0.00016 0.00157 0.00174 -3.12066 D22 3.13634 0.00003 0.00013 0.00251 0.00264 3.13897 D23 -1.06253 -0.00002 0.00013 0.00155 0.00168 -1.06085 D24 1.03838 -0.00003 0.00013 0.00135 0.00148 1.03987 D25 1.05031 0.00001 0.00007 0.00213 0.00220 1.05252 D26 3.13463 -0.00005 0.00008 0.00117 0.00125 3.13587 D27 -1.04764 -0.00005 0.00008 0.00097 0.00105 -1.04659 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.003627 0.001800 NO RMS Displacement 0.001055 0.001200 YES Predicted change in Energy=-3.375120D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088695 -0.586381 -0.095501 2 6 0 0.116094 0.064576 1.282762 3 6 0 1.568375 -0.138331 1.693098 4 35 0 2.072364 0.837918 3.353723 5 6 0 -0.874457 -0.495808 2.305708 6 1 0 -1.113091 -0.430844 -0.440885 7 1 0 0.585064 -0.165830 -0.845961 8 1 0 0.085573 -1.665531 -0.051556 9 1 0 -1.902092 -0.328001 1.975843 10 1 0 -0.736331 -1.574412 2.430484 11 1 0 -0.751364 -0.025253 3.281674 12 1 0 -0.056279 1.140996 1.181274 13 1 0 2.260053 0.237309 0.943899 14 1 0 1.792895 -1.181503 1.907552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537950 0.000000 3 C 2.479055 1.522716 0.000000 4 Br 4.312302 2.951937 1.991167 0.000000 5 C 2.528127 1.530242 2.543719 3.400135 0.000000 6 H 1.092186 2.174235 3.439434 5.114287 2.757705 7 H 1.092705 2.191912 2.722953 4.566937 3.488854 8 H 1.094013 2.185087 2.752246 4.670174 2.801178 9 H 2.765073 2.169689 3.487127 4.365114 1.092247 10 H 2.788591 2.174897 2.813847 3.815819 1.094548 11 H 3.487019 2.180872 2.813814 2.953591 1.090452 12 H 2.148263 1.094848 2.130291 3.056553 2.147765 13 H 2.697301 2.177435 1.086657 2.490625 3.495302 14 H 2.811898 2.180536 1.088397 2.499515 2.782709 6 7 8 9 10 6 H 0.000000 7 H 1.765800 0.000000 8 H 1.764320 1.769088 0.000000 9 H 2.544341 3.764946 3.138493 0.000000 10 H 3.113592 3.803325 2.616171 1.766137 0.000000 11 H 3.762020 4.340872 3.808070 1.766643 1.767667 12 H 2.493778 2.495755 3.068645 2.489240 3.065361 13 H 3.707041 2.484292 3.056157 4.325267 3.804022 14 H 3.810958 3.173685 2.643356 3.792895 2.612435 11 12 13 14 11 H 0.000000 12 H 2.500992 0.000000 13 H 3.821357 2.497677 0.000000 14 H 3.114222 3.056293 1.777609 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.4724214 1.3751850 1.2207377 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 326.3643156159 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.70D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000056 0.000350 0.000471 Rot= 1.000000 -0.000031 -0.000121 0.000130 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) = -2732.05015226 A.U. after 6 cycles NFock= 6 Conv=0.97D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071188 0.000283398 -0.000137829 2 6 -0.000080717 -0.000274060 0.000127487 3 6 -0.000081748 -0.000255651 0.000179666 4 35 0.000072326 0.000228177 -0.000153874 5 6 0.000006895 0.000022526 0.000014855 6 1 0.000003460 0.000008463 -0.000004504 7 1 0.000004280 0.000003896 -0.000009333 8 1 0.000006600 0.000008208 -0.000002690 9 1 -0.000002220 -0.000008691 -0.000005549 10 1 -0.000005669 -0.000008583 -0.000002225 11 1 0.000002227 -0.000005577 -0.000005720 12 1 0.000001315 -0.000001588 -0.000001916 13 1 0.000001796 -0.000000585 0.000002204 14 1 0.000000267 0.000000065 -0.000000571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283398 RMS 0.000096236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000361997 RMS 0.000074495 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 49 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.47D-07 DEPred=-3.38D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 7.13D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00245 0.00320 0.01665 0.03955 0.04194 Eigenvalues --- 0.04404 0.04593 0.04801 0.04912 0.05056 Eigenvalues --- 0.05211 0.11248 0.12076 0.12695 0.12908 Eigenvalues --- 0.13265 0.14222 0.14937 0.15472 0.17165 Eigenvalues --- 0.17585 0.18244 0.21100 0.27559 0.28140 Eigenvalues --- 0.30561 0.33716 0.33759 0.33904 0.34107 Eigenvalues --- 0.34170 0.34395 0.34625 0.34698 0.35127 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.00543444D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01040 -0.01040 Iteration 1 RMS(Cart)= 0.00003738 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90630 -0.00000 -0.00000 -0.00001 -0.00001 2.90630 R2 2.06393 -0.00000 -0.00000 -0.00000 -0.00000 2.06393 R3 2.06491 0.00001 0.00000 0.00003 0.00003 2.06495 R4 2.06739 -0.00001 0.00000 -0.00002 -0.00002 2.06737 R5 2.87752 0.00000 -0.00000 0.00002 0.00002 2.87754 R6 2.89174 0.00000 -0.00000 0.00000 0.00000 2.89174 R7 2.06896 -0.00000 0.00000 -0.00001 -0.00001 2.06896 R8 3.76276 0.00000 -0.00000 0.00003 0.00002 3.76278 R9 2.05348 -0.00000 -0.00000 -0.00000 -0.00000 2.05348 R10 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R11 2.06405 0.00000 -0.00000 0.00001 0.00001 2.06405 R12 2.06840 0.00001 0.00000 0.00003 0.00003 2.06842 R13 2.06066 -0.00001 -0.00000 -0.00002 -0.00003 2.06063 A1 1.92625 0.00000 0.00000 0.00002 0.00002 1.92627 A2 1.95032 0.00000 0.00000 -0.00003 -0.00003 1.95029 A3 1.93939 0.00000 0.00000 0.00003 0.00003 1.93942 A4 1.88213 -0.00000 -0.00000 -0.00007 -0.00007 1.88206 A5 1.87820 0.00000 0.00000 0.00009 0.00009 1.87828 A6 1.88495 -0.00000 -0.00000 -0.00004 -0.00005 1.88490 A7 1.88819 -0.00004 0.00000 -0.00000 -0.00000 1.88819 A8 1.93679 0.00015 -0.00000 -0.00001 -0.00001 1.93678 A9 1.88820 -0.00012 -0.00001 -0.00001 -0.00001 1.88819 A10 1.96973 -0.00001 0.00001 -0.00002 -0.00001 1.96971 A11 1.88194 0.00000 -0.00000 0.00001 0.00001 1.88195 A12 1.89663 0.00000 0.00000 0.00003 0.00003 1.89666 A13 1.98320 -0.00001 0.00001 -0.00007 -0.00006 1.98314 A14 1.95543 -0.00007 -0.00000 0.00003 0.00003 1.95547 A15 1.95795 0.00008 -0.00000 0.00002 0.00001 1.95796 A16 1.81770 -0.00013 -0.00001 -0.00000 -0.00001 1.81769 A17 1.82697 0.00014 0.00000 0.00001 0.00002 1.82698 A18 1.91332 -0.00000 -0.00000 0.00001 0.00001 1.91333 A19 1.92930 -0.00000 -0.00000 -0.00001 -0.00001 1.92930 A20 1.93413 0.00000 -0.00000 -0.00001 -0.00002 1.93411 A21 1.94680 0.00000 0.00001 0.00003 0.00004 1.94684 A22 1.88027 -0.00001 -0.00001 -0.00010 -0.00010 1.88016 A23 1.88621 0.00000 0.00001 0.00007 0.00008 1.88629 A24 1.88490 -0.00000 -0.00000 0.00001 0.00001 1.88490 D1 -3.10690 0.00005 0.00001 0.00005 0.00006 -3.10684 D2 1.00656 -0.00001 0.00001 0.00008 0.00008 1.00664 D3 -1.07258 -0.00003 0.00001 0.00005 0.00006 -1.07252 D4 -1.01268 0.00005 0.00001 -0.00004 -0.00003 -1.01271 D5 3.10078 -0.00001 0.00001 -0.00001 -0.00000 3.10078 D6 1.02164 -0.00003 0.00001 -0.00004 -0.00003 1.02161 D7 1.09411 0.00004 0.00001 -0.00009 -0.00008 1.09403 D8 -1.07561 -0.00002 0.00000 -0.00006 -0.00006 -1.07567 D9 3.12843 -0.00004 0.00001 -0.00009 -0.00008 3.12835 D10 3.01593 -0.00036 0.00000 0.00000 0.00000 3.01593 D11 0.96161 -0.00014 0.00001 0.00003 0.00003 0.96165 D12 -1.19917 -0.00014 0.00001 -0.00002 -0.00001 -1.19918 D13 -1.11736 -0.00021 0.00000 -0.00003 -0.00002 -1.11739 D14 3.11151 0.00002 0.00001 0.00000 0.00001 3.11152 D15 0.95073 0.00002 0.00001 -0.00005 -0.00004 0.95069 D16 0.97756 -0.00021 0.00001 0.00000 0.00001 0.97757 D17 -1.07676 0.00002 0.00001 0.00003 0.00004 -1.07671 D18 3.04565 0.00002 0.00002 -0.00002 -0.00000 3.04564 D19 -1.02156 0.00004 0.00003 0.00006 0.00009 -1.02146 D20 1.06180 0.00003 0.00002 -0.00007 -0.00005 1.06175 D21 -3.12066 0.00003 0.00002 -0.00005 -0.00003 -3.12069 D22 3.13897 -0.00001 0.00003 0.00008 0.00011 3.13909 D23 -1.06085 -0.00002 0.00002 -0.00005 -0.00003 -1.06089 D24 1.03987 -0.00002 0.00002 -0.00003 -0.00001 1.03986 D25 1.05252 -0.00001 0.00002 0.00007 0.00009 1.05261 D26 3.13587 -0.00002 0.00001 -0.00007 -0.00005 3.13582 D27 -1.04659 -0.00002 0.00001 -0.00004 -0.00003 -1.04662 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000107 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-3.082040D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.538 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0922 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0927 -DE/DX = 0.0 ! ! R4 R(1,8) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5227 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5302 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0948 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9912 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0867 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0884 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0922 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0945 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0905 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.3658 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.7449 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.1188 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.8383 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.6127 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9996 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.1854 -DE/DX = 0.0 ! ! A8 A(1,2,5) 110.9701 -DE/DX = 0.0001 ! ! A9 A(1,2,12) 108.186 -DE/DX = -0.0001 ! ! A10 A(3,2,5) 112.8572 -DE/DX = 0.0 ! ! A11 A(3,2,12) 107.8272 -DE/DX = 0.0 ! ! A12 A(5,2,12) 108.6687 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.6291 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.038 -DE/DX = -0.0001 ! ! A15 A(2,3,14) 112.1824 -DE/DX = 0.0001 ! ! A16 A(4,3,13) 104.1467 -DE/DX = -0.0001 ! ! A17 A(4,3,14) 104.6774 -DE/DX = 0.0001 ! ! A18 A(13,3,14) 109.6251 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.5409 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.8173 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.5434 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.7314 -DE/DX = 0.0 ! ! A23 A(9,5,11) 108.0717 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9967 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -178.0123 -DE/DX = 0.0001 ! ! D2 D(6,1,2,5) 57.6715 -DE/DX = 0.0 ! ! D3 D(6,1,2,12) -61.4544 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -58.022 -DE/DX = 0.0 ! ! D5 D(7,1,2,5) 177.6618 -DE/DX = 0.0 ! ! D6 D(7,1,2,12) 58.5359 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) 62.688 -DE/DX = 0.0 ! ! D8 D(8,1,2,5) -61.6282 -DE/DX = 0.0 ! ! D9 D(8,1,2,12) 179.2459 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 172.7999 -DE/DX = -0.0004 ! ! D11 D(1,2,3,13) 55.0964 -DE/DX = -0.0001 ! ! D12 D(1,2,3,14) -68.7073 -DE/DX = -0.0001 ! ! D13 D(5,2,3,4) -64.0202 -DE/DX = -0.0002 ! ! D14 D(5,2,3,13) 178.2763 -DE/DX = 0.0 ! ! D15 D(5,2,3,14) 54.4727 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 56.0098 -DE/DX = -0.0002 ! ! D17 D(12,2,3,13) -61.6937 -DE/DX = 0.0 ! ! D18 D(12,2,3,14) 174.5027 -DE/DX = 0.0 ! ! D19 D(1,2,5,9) -58.5308 -DE/DX = 0.0 ! ! D20 D(1,2,5,10) 60.8368 -DE/DX = 0.0 ! ! D21 D(1,2,5,11) -178.8007 -DE/DX = 0.0 ! ! D22 D(3,2,5,9) 179.85 -DE/DX = 0.0 ! ! D23 D(3,2,5,10) -60.7823 -DE/DX = 0.0 ! ! D24 D(3,2,5,11) 59.5801 -DE/DX = 0.0 ! ! D25 D(12,2,5,9) 60.3047 -DE/DX = 0.0 ! ! D26 D(12,2,5,10) 179.6723 -DE/DX = 0.0 ! ! D27 D(12,2,5,11) -59.9652 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00814410 RMS(Int)= 0.00623521 Iteration 2 RMS(Cart)= 0.00007215 RMS(Int)= 0.00623496 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00623496 Iteration 1 RMS(Cart)= 0.00512458 RMS(Int)= 0.00392878 Iteration 2 RMS(Cart)= 0.00322648 RMS(Int)= 0.00436259 Iteration 3 RMS(Cart)= 0.00203192 RMS(Int)= 0.00499938 Iteration 4 RMS(Cart)= 0.00127983 RMS(Int)= 0.00549703 Iteration 5 RMS(Cart)= 0.00080620 RMS(Int)= 0.00583874 Iteration 6 RMS(Cart)= 0.00050787 RMS(Int)= 0.00606322 Iteration 7 RMS(Cart)= 0.00031995 RMS(Int)= 0.00620787 Iteration 8 RMS(Cart)= 0.00020157 RMS(Int)= 0.00630020 Iteration 9 RMS(Cart)= 0.00012699 RMS(Int)= 0.00635881 Iteration 10 RMS(Cart)= 0.00008001 RMS(Int)= 0.00639592 Iteration 11 RMS(Cart)= 0.00005041 RMS(Int)= 0.00641936 Iteration 12 RMS(Cart)= 0.00003176 RMS(Int)= 0.00643416 Iteration 13 RMS(Cart)= 0.00002001 RMS(Int)= 0.00644349 Iteration 14 RMS(Cart)= 0.00001261 RMS(Int)= 0.00644937 Iteration 15 RMS(Cart)= 0.00000794 RMS(Int)= 0.00645308 Iteration 16 RMS(Cart)= 0.00000500 RMS(Int)= 0.00645542 Iteration 17 RMS(Cart)= 0.00000315 RMS(Int)= 0.00645689 Iteration 18 RMS(Cart)= 0.00000199 RMS(Int)= 0.00645782 Iteration 19 RMS(Cart)= 0.00000125 RMS(Int)= 0.00645840 Iteration 20 RMS(Cart)= 0.00000079 RMS(Int)= 0.00645877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097605 -0.595012 -0.088193 2 6 0 0.123382 0.079504 1.276196 3 6 0 1.576030 -0.120411 1.686740 4 35 0 2.057993 0.795180 3.388129 5 6 0 -0.867293 -0.490299 2.293811 6 1 0 -1.126246 -0.446038 -0.423728 7 1 0 0.566614 -0.186821 -0.853882 8 1 0 0.078188 -1.673133 -0.028034 9 1 0 -1.894795 -0.326675 1.961428 10 1 0 -0.723838 -1.568682 2.414572 11 1 0 -0.749688 -0.023137 3.272069 12 1 0 -0.052655 1.155894 1.180881 13 1 0 2.277620 0.255469 0.946928 14 1 0 1.790402 -1.166934 1.895197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537975 0.000000 3 C 2.485295 1.522727 0.000000 4 Br 4.320191 2.952146 1.991311 0.000000 5 C 2.505460 1.530246 2.544637 3.377466 0.000000 6 H 1.092190 2.174284 3.444185 5.119595 2.730208 7 H 1.092743 2.191944 2.734610 4.602521 3.472199 8 H 1.094014 2.185130 2.755889 4.656432 2.772002 9 H 2.739132 2.169692 3.487782 4.349547 1.092251 10 H 2.757541 2.174902 2.813649 3.778126 1.094565 11 H 3.470392 2.180894 2.816327 2.926804 1.090440 12 H 2.162925 1.094847 2.130133 3.075206 2.147603 13 H 2.726993 2.186349 1.086663 2.509778 3.501534 14 H 2.797410 2.171572 1.088403 2.479988 2.771294 6 7 8 9 10 6 H 0.000000 7 H 1.765787 0.000000 8 H 1.764369 1.769098 0.000000 9 H 2.508762 3.742201 3.108628 0.000000 10 H 3.078669 3.775923 2.573029 1.766086 0.000000 11 H 3.738925 4.333927 3.781342 1.766687 1.767676 12 H 2.508696 2.515282 3.079284 2.490129 3.065256 13 H 3.735923 2.523110 3.083433 4.333261 3.806607 14 H 3.795253 3.164762 2.624258 3.780357 2.598568 11 12 13 14 11 H 0.000000 12 H 2.499808 0.000000 13 H 3.827336 2.509120 0.000000 14 H 3.107428 3.050023 1.777590 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5820405 1.3758447 1.2223700 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 326.6790826659 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.51D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.015839 0.024656 0.010200 Rot= 0.999975 -0.005632 0.003399 0.002600 Ang= -0.81 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04983013 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002006042 0.002657715 -0.001757311 2 6 -0.001612692 -0.002063286 0.000739300 3 6 -0.001479099 -0.004221684 0.002198368 4 35 0.000718333 0.001792027 -0.001205730 5 6 0.000320127 0.001069831 0.002262740 6 1 0.000145083 0.000129069 0.000053765 7 1 0.000000077 -0.000200787 -0.000463833 8 1 0.000092973 0.000254778 0.000331059 9 1 0.000138382 0.000063606 -0.000106640 10 1 0.000085564 0.000077690 -0.000015137 11 1 -0.000326486 -0.000212877 0.000170395 12 1 -0.000444595 -0.000303766 -0.001437627 13 1 -0.000165706 0.001302011 0.000642463 14 1 0.000521997 -0.000344328 -0.001411813 ------------------------------------------------------------------- Cartesian Forces: Max 0.004221684 RMS 0.001249346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003432486 RMS 0.000911019 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 50 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00245 0.00320 0.01664 0.03954 0.04196 Eigenvalues --- 0.04412 0.04589 0.04801 0.04904 0.05057 Eigenvalues --- 0.05209 0.11259 0.12077 0.12706 0.12906 Eigenvalues --- 0.13283 0.14210 0.14938 0.15473 0.17153 Eigenvalues --- 0.17583 0.18229 0.21044 0.27558 0.28126 Eigenvalues --- 0.30554 0.33716 0.33760 0.33904 0.34105 Eigenvalues --- 0.34169 0.34395 0.34625 0.34697 0.35126 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.94029804D-04 EMin= 2.45378052D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02081473 RMS(Int)= 0.00033500 Iteration 2 RMS(Cart)= 0.00032340 RMS(Int)= 0.00005468 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005468 Iteration 1 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000343 Iteration 4 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90635 0.00006 0.00000 0.00054 0.00054 2.90689 R2 2.06394 -0.00014 0.00000 -0.00009 -0.00009 2.06385 R3 2.06498 0.00025 0.00000 0.00041 0.00041 2.06540 R4 2.06739 -0.00022 0.00000 -0.00049 -0.00049 2.06690 R5 2.87754 -0.00013 0.00000 -0.00001 -0.00001 2.87753 R6 2.89175 0.00102 0.00000 0.00055 0.00055 2.89230 R7 2.06896 -0.00010 0.00000 0.00006 0.00006 2.06902 R8 3.76303 -0.00003 0.00000 0.00026 0.00026 3.76329 R9 2.05349 -0.00009 0.00000 -0.00002 -0.00002 2.05348 R10 2.05678 0.00016 0.00000 0.00009 0.00009 2.05687 R11 2.06405 -0.00009 0.00000 0.00013 0.00013 2.06418 R12 2.06843 -0.00007 0.00000 0.00012 0.00012 2.06855 R13 2.06063 0.00003 0.00000 -0.00066 -0.00066 2.05997 A1 1.92628 -0.00013 0.00000 0.00016 0.00016 1.92644 A2 1.95029 0.00075 0.00000 0.00121 0.00121 1.95150 A3 1.93942 -0.00063 0.00000 -0.00131 -0.00131 1.93811 A4 1.88206 -0.00022 0.00000 -0.00112 -0.00112 1.88094 A5 1.87827 0.00030 0.00000 0.00141 0.00141 1.87968 A6 1.88492 -0.00006 0.00000 -0.00035 -0.00035 1.88457 A7 1.89513 -0.00180 0.00000 -0.01060 -0.01071 1.88442 A8 1.91093 0.00340 0.00000 0.02069 0.02072 1.93165 A9 1.90800 -0.00146 0.00000 -0.01596 -0.01600 1.89200 A10 1.97080 -0.00082 0.00000 0.00183 0.00187 1.97267 A11 1.88172 0.00113 0.00000 0.00231 0.00217 1.88389 A12 1.89640 -0.00053 0.00000 0.00065 0.00074 1.89714 A13 1.98328 0.00041 0.00000 0.00429 0.00413 1.98741 A14 1.96813 -0.00109 0.00000 -0.01208 -0.01211 1.95601 A15 1.94526 0.00093 0.00000 0.00964 0.00955 1.95481 A16 1.84043 -0.00147 0.00000 -0.01992 -0.02002 1.82041 A17 1.80369 0.00129 0.00000 0.01943 0.01923 1.82292 A18 1.91327 0.00001 0.00000 -0.00024 -0.00020 1.91308 A19 1.92930 -0.00033 0.00000 -0.00160 -0.00160 1.92769 A20 1.93411 -0.00018 0.00000 0.00015 0.00015 1.93426 A21 1.94684 0.00069 0.00000 0.00152 0.00152 1.94836 A22 1.88016 0.00016 0.00000 -0.00064 -0.00064 1.87952 A23 1.88629 -0.00015 0.00000 0.00091 0.00091 1.88719 A24 1.88491 -0.00020 0.00000 -0.00035 -0.00036 1.88455 D1 -3.11523 0.00010 0.00000 0.01674 0.01667 -3.09856 D2 1.00905 0.00011 0.00000 0.00811 0.00809 1.01714 D3 -1.06656 -0.00039 0.00000 0.00453 0.00462 -1.06194 D4 -1.02109 0.00022 0.00000 0.01623 0.01616 -1.00493 D5 3.10319 0.00024 0.00000 0.00761 0.00759 3.11077 D6 1.02758 -0.00027 0.00000 0.00402 0.00411 1.03169 D7 1.08566 0.00022 0.00000 0.01571 0.01564 1.10129 D8 -1.07325 0.00024 0.00000 0.00709 0.00707 -1.06618 D9 3.13433 -0.00027 0.00000 0.00350 0.00359 3.13792 D10 3.07876 -0.00343 0.00000 0.00000 -0.00000 3.07876 D11 0.98556 -0.00099 0.00000 0.03209 0.03206 1.01761 D12 -1.17508 -0.00089 0.00000 0.03411 0.03418 -1.14091 D13 -1.08177 -0.00093 0.00000 0.01997 0.01994 -1.06183 D14 3.10822 0.00152 0.00000 0.05206 0.05200 -3.12297 D15 0.94758 0.00161 0.00000 0.05408 0.05412 1.00170 D16 1.01338 -0.00134 0.00000 0.02347 0.02349 1.03687 D17 -1.07982 0.00110 0.00000 0.05556 0.05555 -1.02427 D18 3.04273 0.00120 0.00000 0.05758 0.05766 3.10039 D19 -1.02733 -0.00004 0.00000 0.01432 0.01433 -1.01301 D20 1.05588 -0.00017 0.00000 0.01258 0.01258 1.06847 D21 -3.12656 -0.00009 0.00000 0.01325 0.01326 -3.11330 D22 -3.14105 0.00041 0.00000 0.01199 0.01194 -3.12910 D23 -1.05783 0.00027 0.00000 0.01024 0.01020 -1.04763 D24 1.04291 0.00036 0.00000 0.01091 0.01087 1.05379 D25 1.05544 -0.00013 0.00000 0.00750 0.00754 1.06297 D26 3.13865 -0.00027 0.00000 0.00576 0.00579 -3.13874 D27 -1.04379 -0.00018 0.00000 0.00643 0.00647 -1.03732 Item Value Threshold Converged? Maximum Force 0.001991 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.079993 0.001800 NO RMS Displacement 0.020784 0.001200 NO Predicted change in Energy=-2.007348D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090400 -0.597385 -0.090602 2 6 0 0.116276 0.071029 1.279347 3 6 0 1.570486 -0.128194 1.684650 4 35 0 2.061788 0.771693 3.391893 5 6 0 -0.873001 -0.484674 2.306515 6 1 0 -1.113091 -0.440068 -0.440069 7 1 0 0.586592 -0.191695 -0.846685 8 1 0 0.078195 -1.676402 -0.030607 9 1 0 -1.900376 -0.331116 1.968753 10 1 0 -0.726011 -1.560385 2.445976 11 1 0 -0.759061 -0.000966 3.276741 12 1 0 -0.058878 1.146190 1.169318 13 1 0 2.258714 0.288143 0.954019 14 1 0 1.806875 -1.177262 1.852866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538262 0.000000 3 C 2.475924 1.522724 0.000000 4 Br 4.316719 2.956147 1.991446 0.000000 5 C 2.524150 1.530538 2.546453 3.371868 0.000000 6 H 1.092142 2.174616 3.437046 5.121734 2.757418 7 H 1.092962 2.193224 2.716567 4.590193 3.486964 8 H 1.093756 2.184249 2.750634 4.652023 2.790542 9 H 2.754606 2.168844 3.488377 4.352041 1.092320 10 H 2.786682 2.175312 2.811528 3.755686 1.094628 11 H 3.484511 2.181967 2.824488 2.927021 1.090090 12 H 2.151382 1.094877 2.131771 3.094724 2.148425 13 H 2.719141 2.177848 1.086653 2.493158 3.497732 14 H 2.777225 2.178367 1.088449 2.496400 2.804854 6 7 8 9 10 6 H 0.000000 7 H 1.765206 0.000000 8 H 1.765034 1.768844 0.000000 9 H 2.536555 3.759141 3.118008 0.000000 10 H 3.119967 3.799718 2.606467 1.765779 0.000000 11 H 3.759365 4.341636 3.800873 1.767040 1.767216 12 H 2.493533 2.504164 3.070120 2.492517 3.066019 13 H 3.720597 2.503751 3.095737 4.325644 3.814653 14 H 3.785130 3.122180 2.604792 3.804353 2.629463 11 12 13 14 11 H 0.000000 12 H 2.499490 0.000000 13 H 3.819108 2.480692 0.000000 14 H 3.161506 3.057238 1.777498 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5193842 1.3794887 1.2228010 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 326.6272748304 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.56D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000982 0.000441 0.004037 Rot= 0.999996 -0.001561 -0.000081 0.002479 Ang= -0.34 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.05003086 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000343883 0.001100350 -0.000594736 2 6 -0.000254510 -0.000935337 0.000432081 3 6 -0.000240111 -0.000779377 0.000597101 4 35 0.000260393 0.000687080 -0.000474317 5 6 -0.000063703 -0.000088162 -0.000098445 6 1 -0.000016623 -0.000048393 0.000025184 7 1 -0.000012817 -0.000024298 0.000053274 8 1 -0.000054413 -0.000057977 0.000028327 9 1 0.000017872 0.000043925 0.000025108 10 1 0.000042569 0.000049432 0.000012160 11 1 -0.000015841 0.000032658 0.000031405 12 1 -0.000011609 -0.000018080 -0.000028480 13 1 -0.000000212 0.000027670 0.000019899 14 1 0.000005121 0.000010509 -0.000028561 ------------------------------------------------------------------- Cartesian Forces: Max 0.001100350 RMS 0.000332523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001114332 RMS 0.000230868 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 50 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.01D-04 DEPred=-2.01D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 1.0163D+00 4.1439D-01 Trust test= 1.00D+00 RLast= 1.38D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00320 0.01661 0.03965 0.04194 Eigenvalues --- 0.04403 0.04587 0.04801 0.04917 0.05051 Eigenvalues --- 0.05215 0.11246 0.12075 0.12694 0.12912 Eigenvalues --- 0.13269 0.14216 0.14934 0.15470 0.17136 Eigenvalues --- 0.17539 0.18248 0.21109 0.27632 0.28131 Eigenvalues --- 0.30553 0.33723 0.33761 0.33904 0.34108 Eigenvalues --- 0.34175 0.34401 0.34623 0.34701 0.35127 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.42345828D-07 EMin= 2.45064277D-03 Quartic linear search produced a step of 0.02101. Iteration 1 RMS(Cart)= 0.00150010 RMS(Int)= 0.00000200 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90689 -0.00002 0.00001 -0.00003 -0.00002 2.90687 R2 2.06385 0.00000 -0.00000 0.00002 0.00002 2.06387 R3 2.06540 -0.00005 0.00001 -0.00020 -0.00019 2.06520 R4 2.06690 0.00005 -0.00001 0.00017 0.00016 2.06706 R5 2.87753 0.00006 -0.00000 0.00015 0.00015 2.87768 R6 2.89230 -0.00002 0.00001 -0.00019 -0.00018 2.89212 R7 2.06902 -0.00001 0.00000 -0.00001 -0.00001 2.06901 R8 3.76329 -0.00003 0.00001 -0.00030 -0.00029 3.76300 R9 2.05348 -0.00000 -0.00000 -0.00000 -0.00000 2.05348 R10 2.05687 -0.00001 0.00000 -0.00004 -0.00004 2.05683 R11 2.06418 -0.00002 0.00000 -0.00005 -0.00005 2.06414 R12 2.06855 -0.00004 0.00000 -0.00013 -0.00013 2.06842 R13 2.05997 0.00004 -0.00001 0.00014 0.00012 2.06009 A1 1.92644 0.00000 0.00000 -0.00015 -0.00015 1.92629 A2 1.95150 -0.00000 0.00003 0.00013 0.00015 1.95165 A3 1.93811 -0.00002 -0.00003 -0.00017 -0.00019 1.93792 A4 1.88094 0.00003 -0.00002 0.00047 0.00045 1.88139 A5 1.87968 -0.00003 0.00003 -0.00062 -0.00059 1.87909 A6 1.88457 0.00003 -0.00001 0.00034 0.00033 1.88490 A7 1.88442 -0.00014 -0.00022 0.00017 -0.00005 1.88436 A8 1.93165 0.00045 0.00044 -0.00014 0.00029 1.93194 A9 1.89200 -0.00036 -0.00034 -0.00021 -0.00055 1.89145 A10 1.97267 0.00002 0.00004 0.00046 0.00050 1.97317 A11 1.88389 0.00000 0.00005 -0.00016 -0.00012 1.88377 A12 1.89714 -0.00001 0.00002 -0.00014 -0.00012 1.89701 A13 1.98741 0.00013 0.00009 0.00056 0.00064 1.98806 A14 1.95601 -0.00025 -0.00025 -0.00015 -0.00041 1.95561 A15 1.95481 0.00021 0.00020 -0.00013 0.00007 1.95488 A16 1.82041 -0.00046 -0.00042 -0.00014 -0.00057 1.81985 A17 1.82292 0.00036 0.00040 -0.00006 0.00034 1.82326 A18 1.91308 0.00001 -0.00000 -0.00009 -0.00009 1.91299 A19 1.92769 0.00000 -0.00003 0.00005 0.00002 1.92771 A20 1.93426 -0.00003 0.00000 0.00000 0.00000 1.93426 A21 1.94836 0.00000 0.00003 -0.00021 -0.00017 1.94818 A22 1.87952 0.00004 -0.00001 0.00055 0.00054 1.88006 A23 1.88719 -0.00002 0.00002 -0.00032 -0.00030 1.88689 A24 1.88455 0.00000 -0.00001 -0.00006 -0.00007 1.88448 D1 -3.09856 0.00014 0.00035 0.00217 0.00251 -3.09605 D2 1.01714 -0.00008 0.00017 0.00156 0.00173 1.01888 D3 -1.06194 -0.00012 0.00010 0.00195 0.00205 -1.05989 D4 -1.00493 0.00017 0.00034 0.00274 0.00308 -1.00186 D5 3.11077 -0.00005 0.00016 0.00213 0.00229 3.11307 D6 1.03169 -0.00009 0.00009 0.00252 0.00261 1.03430 D7 1.10129 0.00019 0.00033 0.00315 0.00347 1.10477 D8 -1.06618 -0.00003 0.00015 0.00254 0.00269 -1.06349 D9 3.13792 -0.00007 0.00008 0.00293 0.00301 3.14093 D10 3.07876 -0.00111 -0.00000 0.00000 0.00000 3.07876 D11 1.01761 -0.00042 0.00067 -0.00010 0.00058 1.01819 D12 -1.14091 -0.00040 0.00072 0.00023 0.00095 -1.13996 D13 -1.06183 -0.00063 0.00042 0.00025 0.00067 -1.06116 D14 -3.12297 0.00006 0.00109 0.00015 0.00124 -3.12173 D15 1.00170 0.00009 0.00114 0.00047 0.00161 1.00331 D16 1.03687 -0.00062 0.00049 0.00025 0.00074 1.03761 D17 -1.02427 0.00007 0.00117 0.00015 0.00132 -1.02295 D18 3.10039 0.00009 0.00121 0.00048 0.00169 3.10208 D19 -1.01301 0.00010 0.00030 0.00159 0.00189 -1.01112 D20 1.06847 0.00013 0.00026 0.00231 0.00258 1.07104 D21 -3.11330 0.00012 0.00028 0.00209 0.00237 -3.11093 D22 -3.12910 -0.00007 0.00025 0.00114 0.00139 -3.12771 D23 -1.04763 -0.00003 0.00021 0.00187 0.00208 -1.04555 D24 1.05379 -0.00004 0.00023 0.00165 0.00188 1.05566 D25 1.06297 -0.00008 0.00016 0.00115 0.00131 1.06428 D26 -3.13874 -0.00004 0.00012 0.00187 0.00200 -3.13674 D27 -1.03732 -0.00005 0.00014 0.00166 0.00179 -1.03553 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.005145 0.001800 NO RMS Displacement 0.001500 0.001200 NO Predicted change in Energy=-3.982945D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090333 -0.597224 -0.090618 2 6 0 0.116132 0.070650 1.279613 3 6 0 1.570584 -0.128036 1.684614 4 35 0 2.062849 0.770766 3.391973 5 6 0 -0.873239 -0.484967 2.306598 6 1 0 -1.112454 -0.438033 -0.440935 7 1 0 0.588349 -0.193127 -0.845890 8 1 0 0.075473 -1.676735 -0.030182 9 1 0 -1.900516 -0.332836 1.967973 10 1 0 -0.724790 -1.560182 2.447798 11 1 0 -0.760668 0.000348 3.276254 12 1 0 -0.059261 1.145752 1.169421 13 1 0 2.258134 0.289645 0.954115 14 1 0 1.807848 -1.177115 1.851380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538251 0.000000 3 C 2.475930 1.522804 0.000000 4 Br 4.316947 2.956677 1.991292 0.000000 5 C 2.524319 1.530445 2.546867 3.372761 0.000000 6 H 1.092152 2.174504 3.436968 5.122005 2.758326 7 H 1.092859 2.193246 2.715230 4.589414 3.487060 8 H 1.093841 2.184164 2.752154 4.653072 2.789428 9 H 2.753989 2.168757 3.488662 4.353616 1.092295 10 H 2.788078 2.175183 2.811091 3.754426 1.094560 11 H 3.484576 2.181810 2.825692 2.929024 1.090155 12 H 2.150960 1.094874 2.131749 3.095756 2.148249 13 H 2.719063 2.177632 1.086652 2.492542 3.497818 14 H 2.776818 2.178471 1.088426 2.496536 2.806157 6 7 8 9 10 6 H 0.000000 7 H 1.765417 0.000000 8 H 1.764730 1.769044 0.000000 9 H 2.536720 3.759227 3.114999 0.000000 10 H 3.123185 3.800205 2.606606 1.766052 0.000000 11 H 3.759445 4.341584 3.800561 1.766880 1.767168 12 H 2.492156 2.504691 3.069794 2.492815 3.065821 13 H 3.719751 2.502253 3.098307 4.325478 3.814550 14 H 3.785382 3.119403 2.605959 3.805044 2.629963 11 12 13 14 11 H 0.000000 12 H 2.498533 0.000000 13 H 3.819580 2.479838 0.000000 14 H 3.164483 3.057266 1.777422 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5186814 1.3791993 1.2225017 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 326.6080223840 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.56D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000103 0.000381 0.000401 Rot= 1.000000 -0.000100 -0.000088 0.000097 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) = -2732.05003129 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000249730 0.000922730 -0.000483534 2 6 -0.000206961 -0.000814092 0.000381785 3 6 -0.000246593 -0.000761499 0.000511418 4 35 0.000209664 0.000680172 -0.000428257 5 6 -0.000010396 -0.000022752 -0.000020289 6 1 -0.000000119 -0.000010109 0.000002297 7 1 0.000000903 -0.000005806 0.000007994 8 1 -0.000005728 -0.000010039 0.000002588 9 1 0.000006243 0.000010023 0.000007189 10 1 0.000006430 0.000008033 0.000005684 11 1 -0.000001214 0.000006223 0.000010910 12 1 0.000000044 0.000003172 0.000002408 13 1 -0.000004247 -0.000002461 -0.000002042 14 1 0.000002243 -0.000003596 0.000001851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000922730 RMS 0.000292490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001060959 RMS 0.000217979 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 50 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.28D-07 DEPred=-3.98D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.06D-02 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00237 0.00319 0.01690 0.03950 0.04191 Eigenvalues --- 0.04389 0.04530 0.04768 0.04893 0.04973 Eigenvalues --- 0.05164 0.11235 0.12076 0.12703 0.12922 Eigenvalues --- 0.13268 0.14210 0.14854 0.15472 0.17079 Eigenvalues --- 0.17612 0.18350 0.21140 0.27778 0.28135 Eigenvalues --- 0.30701 0.33509 0.33759 0.33904 0.34041 Eigenvalues --- 0.34158 0.34435 0.34615 0.34721 0.35135 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.47547474D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09093 -0.09093 Iteration 1 RMS(Cart)= 0.00013701 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90687 -0.00000 -0.00000 -0.00002 -0.00002 2.90685 R2 2.06387 -0.00000 0.00000 -0.00001 -0.00001 2.06386 R3 2.06520 -0.00001 -0.00002 -0.00001 -0.00003 2.06518 R4 2.06706 0.00001 0.00001 0.00002 0.00004 2.06710 R5 2.87768 -0.00000 0.00001 -0.00002 -0.00001 2.87767 R6 2.89212 0.00000 -0.00002 0.00003 0.00001 2.89213 R7 2.06901 0.00000 -0.00000 0.00001 0.00001 2.06902 R8 3.76300 -0.00001 -0.00003 -0.00004 -0.00007 3.76293 R9 2.05348 -0.00000 -0.00000 -0.00000 -0.00000 2.05347 R10 2.05683 0.00000 -0.00000 0.00001 0.00001 2.05684 R11 2.06414 -0.00001 -0.00000 -0.00002 -0.00002 2.06412 R12 2.06842 -0.00001 -0.00001 -0.00001 -0.00002 2.06840 R13 2.06009 0.00001 0.00001 0.00003 0.00004 2.06013 A1 1.92629 0.00001 -0.00001 0.00006 0.00004 1.92633 A2 1.95165 -0.00000 0.00001 0.00000 0.00002 1.95167 A3 1.93792 -0.00000 -0.00002 -0.00004 -0.00005 1.93786 A4 1.88139 0.00000 0.00004 0.00005 0.00009 1.88148 A5 1.87909 -0.00001 -0.00005 -0.00005 -0.00010 1.87899 A6 1.88490 0.00000 0.00003 -0.00003 0.00000 1.88491 A7 1.88436 -0.00011 -0.00000 0.00006 0.00005 1.88442 A8 1.93194 0.00044 0.00003 -0.00000 0.00002 1.93197 A9 1.89145 -0.00034 -0.00005 0.00005 0.00000 1.89145 A10 1.97317 -0.00003 0.00005 -0.00007 -0.00002 1.97315 A11 1.88377 0.00000 -0.00001 -0.00001 -0.00002 1.88375 A12 1.89701 0.00001 -0.00001 -0.00002 -0.00003 1.89698 A13 1.98806 0.00000 0.00006 -0.00004 0.00002 1.98808 A14 1.95561 -0.00022 -0.00004 -0.00000 -0.00004 1.95557 A15 1.95488 0.00022 0.00001 0.00000 0.00001 1.95489 A16 1.81985 -0.00038 -0.00005 0.00008 0.00003 1.81988 A17 1.82326 0.00038 0.00003 -0.00004 -0.00000 1.82325 A18 1.91299 0.00000 -0.00001 -0.00001 -0.00002 1.91297 A19 1.92771 0.00000 0.00000 0.00002 0.00002 1.92773 A20 1.93426 -0.00000 0.00000 0.00002 0.00002 1.93428 A21 1.94818 0.00000 -0.00002 -0.00002 -0.00004 1.94814 A22 1.88006 0.00001 0.00005 0.00008 0.00012 1.88019 A23 1.88689 -0.00000 -0.00003 -0.00005 -0.00008 1.88681 A24 1.88448 -0.00000 -0.00001 -0.00003 -0.00004 1.88444 D1 -3.09605 0.00013 0.00023 -0.00002 0.00021 -3.09584 D2 1.01888 -0.00004 0.00016 0.00003 0.00019 1.01906 D3 -1.05989 -0.00010 0.00019 0.00003 0.00021 -1.05967 D4 -1.00186 0.00014 0.00028 0.00009 0.00037 -1.00149 D5 3.11307 -0.00004 0.00021 0.00014 0.00035 3.11341 D6 1.03430 -0.00009 0.00024 0.00013 0.00037 1.03468 D7 1.10477 0.00014 0.00032 0.00003 0.00035 1.10511 D8 -1.06349 -0.00004 0.00024 0.00008 0.00032 -1.06317 D9 3.14093 -0.00010 0.00027 0.00008 0.00035 3.14128 D10 3.07876 -0.00106 0.00000 0.00000 0.00000 3.07876 D11 1.01819 -0.00041 0.00005 -0.00008 -0.00003 1.01816 D12 -1.13996 -0.00040 0.00009 -0.00007 0.00002 -1.13994 D13 -1.06116 -0.00060 0.00006 -0.00001 0.00005 -1.06111 D14 -3.12173 0.00006 0.00011 -0.00009 0.00002 -3.12170 D15 1.00331 0.00006 0.00015 -0.00008 0.00007 1.00337 D16 1.03761 -0.00061 0.00007 -0.00009 -0.00002 1.03759 D17 -1.02295 0.00005 0.00012 -0.00017 -0.00005 -1.02300 D18 3.10208 0.00005 0.00015 -0.00016 -0.00001 3.10208 D19 -1.01112 0.00010 0.00017 -0.00011 0.00006 -1.01105 D20 1.07104 0.00011 0.00023 0.00001 0.00024 1.07128 D21 -3.11093 0.00010 0.00022 -0.00004 0.00017 -3.11076 D22 -3.12771 -0.00006 0.00013 -0.00013 -0.00001 -3.12772 D23 -1.04555 -0.00005 0.00019 -0.00002 0.00017 -1.04538 D24 1.05566 -0.00005 0.00017 -0.00007 0.00010 1.05577 D25 1.06428 -0.00005 0.00012 -0.00006 0.00006 1.06434 D26 -3.13674 -0.00004 0.00018 0.00006 0.00024 -3.13651 D27 -1.03553 -0.00005 0.00016 0.00001 0.00017 -1.03536 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000601 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-4.343504D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5383 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0922 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5228 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5304 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0949 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9913 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0867 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0884 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0923 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0946 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0902 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.3682 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.8214 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.0344 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.7956 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.6639 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.997 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.9661 -DE/DX = -0.0001 ! ! A8 A(1,2,5) 110.6922 -DE/DX = 0.0004 ! ! A9 A(1,2,12) 108.372 -DE/DX = -0.0003 ! ! A10 A(3,2,5) 113.0546 -DE/DX = 0.0 ! ! A11 A(3,2,12) 107.932 -DE/DX = 0.0 ! ! A12 A(5,2,12) 108.6909 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.9072 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.048 -DE/DX = -0.0002 ! ! A15 A(2,3,14) 112.0064 -DE/DX = 0.0002 ! ! A16 A(4,3,13) 104.2696 -DE/DX = -0.0004 ! ! A17 A(4,3,14) 104.4651 -DE/DX = 0.0004 ! ! A18 A(13,3,14) 109.6062 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.4498 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.8251 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.6226 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.7195 -DE/DX = 0.0 ! ! A23 A(9,5,11) 108.1109 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9727 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -177.3905 -DE/DX = 0.0001 ! ! D2 D(6,1,2,5) 58.3773 -DE/DX = 0.0 ! ! D3 D(6,1,2,12) -60.7271 -DE/DX = -0.0001 ! ! D4 D(7,1,2,3) -57.4021 -DE/DX = 0.0001 ! ! D5 D(7,1,2,5) 178.3657 -DE/DX = 0.0 ! ! D6 D(7,1,2,12) 59.2613 -DE/DX = -0.0001 ! ! D7 D(8,1,2,3) 63.2985 -DE/DX = 0.0001 ! ! D8 D(8,1,2,5) -60.9337 -DE/DX = 0.0 ! ! D9 D(8,1,2,12) 179.9619 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) 176.3998 -DE/DX = -0.0011 ! ! D11 D(1,2,3,13) 58.3381 -DE/DX = -0.0004 ! ! D12 D(1,2,3,14) -65.3149 -DE/DX = -0.0004 ! ! D13 D(5,2,3,4) -60.8 -DE/DX = -0.0006 ! ! D14 D(5,2,3,13) -178.8618 -DE/DX = 0.0001 ! ! D15 D(5,2,3,14) 57.4852 -DE/DX = 0.0001 ! ! D16 D(12,2,3,4) 59.451 -DE/DX = -0.0006 ! ! D17 D(12,2,3,13) -58.6108 -DE/DX = 0.0 ! ! D18 D(12,2,3,14) 177.7362 -DE/DX = 0.0001 ! ! D19 D(1,2,5,9) -57.9328 -DE/DX = 0.0001 ! ! D20 D(1,2,5,10) 61.3662 -DE/DX = 0.0001 ! ! D21 D(1,2,5,11) -178.2432 -DE/DX = 0.0001 ! ! D22 D(3,2,5,9) -179.2046 -DE/DX = -0.0001 ! ! D23 D(3,2,5,10) -59.9056 -DE/DX = -0.0001 ! ! D24 D(3,2,5,11) 60.485 -DE/DX = -0.0001 ! ! D25 D(12,2,5,9) 60.9788 -DE/DX = -0.0001 ! ! D26 D(12,2,5,10) -179.7222 -DE/DX = 0.0 ! ! D27 D(12,2,5,11) -59.3316 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00812231 RMS(Int)= 0.00623287 Iteration 2 RMS(Cart)= 0.00007264 RMS(Int)= 0.00623263 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00623263 Iteration 1 RMS(Cart)= 0.00510732 RMS(Int)= 0.00392430 Iteration 2 RMS(Cart)= 0.00321329 RMS(Int)= 0.00435782 Iteration 3 RMS(Cart)= 0.00202212 RMS(Int)= 0.00499362 Iteration 4 RMS(Cart)= 0.00127270 RMS(Int)= 0.00549002 Iteration 5 RMS(Cart)= 0.00080109 RMS(Int)= 0.00583058 Iteration 6 RMS(Cart)= 0.00050427 RMS(Int)= 0.00605412 Iteration 7 RMS(Cart)= 0.00031744 RMS(Int)= 0.00619805 Iteration 8 RMS(Cart)= 0.00019983 RMS(Int)= 0.00628984 Iteration 9 RMS(Cart)= 0.00012580 RMS(Int)= 0.00634807 Iteration 10 RMS(Cart)= 0.00007919 RMS(Int)= 0.00638490 Iteration 11 RMS(Cart)= 0.00004986 RMS(Int)= 0.00640815 Iteration 12 RMS(Cart)= 0.00003139 RMS(Int)= 0.00642282 Iteration 13 RMS(Cart)= 0.00001976 RMS(Int)= 0.00643206 Iteration 14 RMS(Cart)= 0.00001244 RMS(Int)= 0.00643788 Iteration 15 RMS(Cart)= 0.00000783 RMS(Int)= 0.00644155 Iteration 16 RMS(Cart)= 0.00000493 RMS(Int)= 0.00644386 Iteration 17 RMS(Cart)= 0.00000310 RMS(Int)= 0.00644531 Iteration 18 RMS(Cart)= 0.00000195 RMS(Int)= 0.00644622 Iteration 19 RMS(Cart)= 0.00000123 RMS(Int)= 0.00644680 Iteration 20 RMS(Cart)= 0.00000077 RMS(Int)= 0.00644716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098881 -0.605683 -0.082979 2 6 0 0.123192 0.085663 1.273116 3 6 0 1.577961 -0.109575 1.678636 4 35 0 2.048902 0.726417 3.423617 5 6 0 -0.866328 -0.479667 2.294657 6 1 0 -1.125212 -0.453244 -0.423875 7 1 0 0.570553 -0.214198 -0.853010 8 1 0 0.068468 -1.683931 -0.005987 9 1 0 -1.893355 -0.331919 1.953374 10 1 0 -0.712200 -1.554559 2.432111 11 1 0 -0.759619 0.002425 3.266607 12 1 0 -0.056102 1.160746 1.169112 13 1 0 2.275314 0.308236 0.957555 14 1 0 1.805418 -1.161804 1.839181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538268 0.000000 3 C 2.482178 1.522799 0.000000 4 Br 4.322462 2.956954 1.991388 0.000000 5 C 2.501601 1.530455 2.547744 3.350785 0.000000 6 H 1.092155 2.174560 3.441773 5.125406 2.730958 7 H 1.092864 2.193277 2.726729 4.621668 3.470290 8 H 1.093871 2.184162 2.755925 4.636171 2.759901 9 H 2.727969 2.168775 3.489262 4.338557 1.092285 10 H 2.757209 2.175195 2.810790 3.716130 1.094551 11 H 3.467866 2.181808 2.828158 2.904584 1.090177 12 H 2.165602 1.094883 2.131548 3.114880 2.148086 13 H 2.748593 2.186492 1.086659 2.511494 3.504077 14 H 2.762304 2.169444 1.088438 2.476914 2.794816 6 7 8 9 10 6 H 0.000000 7 H 1.765480 0.000000 8 H 1.764679 1.769083 0.000000 9 H 2.501215 3.736374 3.084765 0.000000 10 H 3.088710 3.772804 2.563299 1.766116 0.000000 11 H 3.736435 4.334458 3.773512 1.766840 1.767153 12 H 2.507103 2.524311 3.080351 2.493715 3.065700 13 H 3.748570 2.541121 3.125270 4.333504 3.817010 14 H 3.769890 3.109782 2.587326 3.792449 2.616147 11 12 13 14 11 H 0.000000 12 H 2.497224 0.000000 13 H 3.825711 2.491392 0.000000 14 H 3.157909 3.050982 1.777382 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.6206656 1.3804371 1.2247041 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 326.9421238211 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.39D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.015050 0.024262 0.009180 Rot= 0.999975 -0.005603 0.003231 0.002826 Ang= -0.81 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04959128 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002133083 0.003226218 -0.002145819 2 6 -0.001761149 -0.002536115 0.001058724 3 6 -0.001557775 -0.004886720 0.002326382 4 35 0.000878835 0.002321205 -0.001325928 5 6 0.000285463 0.001098705 0.002258797 6 1 0.000143521 0.000126246 0.000045071 7 1 -0.000000916 -0.000206045 -0.000456540 8 1 0.000094517 0.000262451 0.000327185 9 1 0.000141531 0.000064465 -0.000104834 10 1 0.000084480 0.000086170 -0.000005233 11 1 -0.000328319 -0.000210572 0.000172496 12 1 -0.000466264 -0.000331330 -0.001431010 13 1 -0.000185207 0.001251998 0.000701172 14 1 0.000538197 -0.000266675 -0.001420464 ------------------------------------------------------------------- Cartesian Forces: Max 0.004886720 RMS 0.001412515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004127940 RMS 0.001026166 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 51 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00319 0.01688 0.03947 0.04193 Eigenvalues --- 0.04398 0.04528 0.04767 0.04884 0.04973 Eigenvalues --- 0.05164 0.11246 0.12076 0.12713 0.12919 Eigenvalues --- 0.13286 0.14197 0.14856 0.15474 0.17063 Eigenvalues --- 0.17610 0.18332 0.21088 0.27779 0.28121 Eigenvalues --- 0.30695 0.33509 0.33760 0.33905 0.34039 Eigenvalues --- 0.34158 0.34435 0.34615 0.34720 0.35135 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.92111299D-04 EMin= 2.36924731D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02124403 RMS(Int)= 0.00033868 Iteration 2 RMS(Cart)= 0.00032845 RMS(Int)= 0.00005349 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005349 Iteration 1 RMS(Cart)= 0.00000413 RMS(Int)= 0.00000318 Iteration 2 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000353 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000405 Iteration 4 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000445 Iteration 5 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90691 0.00009 0.00000 0.00036 0.00036 2.90726 R2 2.06387 -0.00013 0.00000 -0.00017 -0.00017 2.06370 R3 2.06521 0.00025 0.00000 0.00007 0.00007 2.06529 R4 2.06712 -0.00022 0.00000 -0.00008 -0.00008 2.06704 R5 2.87767 -0.00004 0.00000 0.00012 0.00012 2.87780 R6 2.89214 0.00105 0.00000 0.00078 0.00078 2.89293 R7 2.06903 -0.00011 0.00000 0.00019 0.00019 2.06922 R8 3.76318 0.00002 0.00000 -0.00034 -0.00034 3.76283 R9 2.05349 -0.00010 0.00000 -0.00005 -0.00005 2.05344 R10 2.05685 0.00016 0.00000 0.00021 0.00021 2.05706 R11 2.06412 -0.00009 0.00000 -0.00012 -0.00012 2.06400 R12 2.06840 -0.00007 0.00000 -0.00019 -0.00019 2.06821 R13 2.06014 0.00003 0.00000 -0.00016 -0.00016 2.05998 A1 1.92634 -0.00012 0.00000 0.00066 0.00066 1.92700 A2 1.95167 0.00075 0.00000 0.00141 0.00141 1.95308 A3 1.93786 -0.00064 0.00000 -0.00199 -0.00199 1.93587 A4 1.88148 -0.00023 0.00000 -0.00001 -0.00001 1.88147 A5 1.87897 0.00030 0.00000 0.00017 0.00017 1.87914 A6 1.88492 -0.00006 0.00000 -0.00025 -0.00025 1.88467 A7 1.89131 -0.00186 0.00000 -0.00976 -0.00986 1.88145 A8 1.90612 0.00368 0.00000 0.02094 0.02097 1.92709 A9 1.91126 -0.00169 0.00000 -0.01590 -0.01593 1.89532 A10 1.97421 -0.00083 0.00000 0.00167 0.00169 1.97591 A11 1.88350 0.00114 0.00000 0.00211 0.00199 1.88549 A12 1.89677 -0.00055 0.00000 -0.00013 -0.00005 1.89672 A13 1.98827 0.00052 0.00000 0.00529 0.00514 1.99340 A14 1.96824 -0.00124 0.00000 -0.01246 -0.01248 1.95576 A15 1.94214 0.00106 0.00000 0.00955 0.00946 1.95159 A16 1.84242 -0.00174 0.00000 -0.01921 -0.01929 1.82313 A17 1.79997 0.00150 0.00000 0.01873 0.01852 1.81848 A18 1.91290 0.00000 0.00000 -0.00065 -0.00060 1.91230 A19 1.92774 -0.00033 0.00000 -0.00141 -0.00141 1.92633 A20 1.93428 -0.00017 0.00000 0.00049 0.00049 1.93477 A21 1.94814 0.00069 0.00000 0.00099 0.00099 1.94913 A22 1.88018 0.00016 0.00000 0.00098 0.00098 1.88116 A23 1.88681 -0.00015 0.00000 -0.00014 -0.00014 1.88668 A24 1.88444 -0.00021 0.00000 -0.00091 -0.00091 1.88353 D1 -3.10417 0.00019 0.00000 0.01794 0.01787 -3.08630 D2 1.02142 0.00008 0.00000 0.00891 0.00889 1.03031 D3 -1.05371 -0.00045 0.00000 0.00601 0.00609 -1.04762 D4 -1.00982 0.00032 0.00000 0.01930 0.01924 -0.99058 D5 3.11576 0.00020 0.00000 0.01028 0.01026 3.12602 D6 1.04063 -0.00033 0.00000 0.00738 0.00746 1.04810 D7 1.09680 0.00031 0.00000 0.01857 0.01851 1.11531 D8 -1.06080 0.00020 0.00000 0.00955 0.00953 -1.05128 D9 -3.13593 -0.00033 0.00000 0.00665 0.00673 -3.12920 D10 3.14159 -0.00413 0.00000 0.00000 0.00000 3.14159 D11 1.04199 -0.00127 0.00000 0.03094 0.03092 1.07291 D12 -1.11586 -0.00115 0.00000 0.03381 0.03389 -1.08198 D13 -1.02549 -0.00130 0.00000 0.02075 0.02071 -1.00478 D14 -3.12509 0.00155 0.00000 0.05169 0.05163 -3.07346 D15 1.00025 0.00167 0.00000 0.05456 0.05460 1.05484 D16 1.07344 -0.00173 0.00000 0.02307 0.02308 1.09652 D17 -1.02616 0.00112 0.00000 0.05401 0.05400 -0.97216 D18 3.09918 0.00124 0.00000 0.05688 0.05696 -3.12704 D19 -1.01694 0.00004 0.00000 0.01465 0.01466 -1.00228 D20 1.06540 -0.00009 0.00000 0.01528 0.01528 1.08068 D21 -3.11664 -0.00000 0.00000 0.01512 0.01513 -3.10151 D22 -3.12466 0.00036 0.00000 0.01121 0.01117 -3.11349 D23 -1.04232 0.00023 0.00000 0.01183 0.01179 -1.03053 D24 1.05882 0.00032 0.00000 0.01168 0.01164 1.07046 D25 1.06718 -0.00017 0.00000 0.00758 0.00761 1.07479 D26 -3.13367 -0.00030 0.00000 0.00820 0.00824 -3.12543 D27 -1.03252 -0.00021 0.00000 0.00805 0.00808 -1.02444 Item Value Threshold Converged? Maximum Force 0.001992 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.079943 0.001800 NO RMS Displacement 0.021212 0.001200 NO Predicted change in Energy=-1.996713D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091898 -0.607600 -0.086094 2 6 0 0.116141 0.076806 1.275949 3 6 0 1.572460 -0.117114 1.676759 4 35 0 2.053811 0.701640 3.426857 5 6 0 -0.871975 -0.474551 2.307063 6 1 0 -1.111795 -0.446197 -0.441571 7 1 0 0.591863 -0.220307 -0.845640 8 1 0 0.065733 -1.687247 -0.008767 9 1 0 -1.898776 -0.337069 1.961050 10 1 0 -0.713070 -1.545831 2.464954 11 1 0 -0.769454 0.025269 3.270376 12 1 0 -0.062845 1.150615 1.158084 13 1 0 2.255623 0.340265 0.966219 14 1 0 1.822290 -1.169774 1.796877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538458 0.000000 3 C 2.473522 1.522865 0.000000 4 Br 4.319607 2.961652 1.991206 0.000000 5 C 2.520600 1.530870 2.549570 3.346280 0.000000 6 H 1.092064 2.175140 3.435235 5.128677 2.759222 7 H 1.092902 2.194477 2.708268 4.608851 3.485254 8 H 1.093830 2.182869 2.752551 4.632790 2.777228 9 H 2.743865 2.168075 3.489797 4.341711 1.092221 10 H 2.788185 2.175839 2.808226 3.692156 1.094450 11 H 3.482168 2.182813 2.836274 2.907368 1.090093 12 H 2.154099 1.094986 2.133163 3.135147 2.148490 13 H 2.741654 2.177780 1.086634 2.495207 3.499094 14 H 2.743307 2.176297 1.088548 2.492514 2.828902 6 7 8 9 10 6 H 0.000000 7 H 1.765432 0.000000 8 H 1.764680 1.768921 0.000000 9 H 2.530580 3.754254 3.092322 0.000000 10 H 3.133059 3.797354 2.597273 1.766614 0.000000 11 H 3.757396 4.342244 3.792496 1.766633 1.766420 12 H 2.491786 2.514553 3.071080 2.495717 3.066191 13 H 3.733617 2.522929 3.139589 4.325217 3.823179 14 H 3.760727 3.065670 2.571696 3.816632 2.648735 11 12 13 14 11 H 0.000000 12 H 2.495492 0.000000 13 H 3.815685 2.463488 0.000000 14 H 3.211925 3.057122 1.777073 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5581286 1.3835319 1.2247483 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 326.8667651597 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.44D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000993 0.001260 0.004053 Rot= 0.999995 -0.001742 -0.000226 0.002568 Ang= -0.36 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04979278 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000468716 0.001315628 -0.000738951 2 6 -0.000599770 -0.001262927 0.000843425 3 6 -0.000260637 -0.001542002 0.000710512 4 35 0.000383783 0.001230058 -0.000644029 5 6 0.000053712 0.000192960 0.000123584 6 1 -0.000012134 0.000077586 -0.000006502 7 1 -0.000001087 0.000035353 -0.000039473 8 1 0.000009474 0.000052990 -0.000003374 9 1 -0.000049665 -0.000065421 -0.000052998 10 1 -0.000032898 -0.000037258 -0.000047190 11 1 0.000008498 -0.000029587 -0.000080246 12 1 -0.000004602 -0.000072173 -0.000065406 13 1 0.000044486 0.000054368 0.000056750 14 1 -0.000007877 0.000050423 -0.000056104 ------------------------------------------------------------------- Cartesian Forces: Max 0.001542002 RMS 0.000495232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001817029 RMS 0.000375660 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 51 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.02D-04 DEPred=-2.00D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 1.0163D+00 4.1768D-01 Trust test= 1.01D+00 RLast= 1.39D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00319 0.01662 0.03937 0.04195 Eigenvalues --- 0.04389 0.04548 0.04764 0.04889 0.04975 Eigenvalues --- 0.05154 0.11235 0.12075 0.12691 0.12926 Eigenvalues --- 0.13279 0.14208 0.14858 0.15477 0.17079 Eigenvalues --- 0.17534 0.18379 0.21130 0.27900 0.28124 Eigenvalues --- 0.30684 0.33500 0.33758 0.33904 0.34041 Eigenvalues --- 0.34159 0.34444 0.34627 0.34735 0.35141 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.28751483D-07 EMin= 2.37393233D-03 Quartic linear search produced a step of 0.03120. Iteration 1 RMS(Cart)= 0.00122591 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90726 -0.00002 0.00001 0.00004 0.00005 2.90731 R2 2.06370 0.00002 -0.00001 0.00010 0.00009 2.06379 R3 2.06529 0.00004 0.00000 0.00011 0.00012 2.06540 R4 2.06704 -0.00005 -0.00000 -0.00017 -0.00017 2.06687 R5 2.87780 0.00020 0.00000 0.00064 0.00065 2.87844 R6 2.89293 -0.00005 0.00002 -0.00039 -0.00037 2.89256 R7 2.06922 -0.00006 0.00001 -0.00019 -0.00018 2.06904 R8 3.76283 0.00003 -0.00001 0.00027 0.00026 3.76310 R9 2.05344 0.00001 -0.00000 0.00001 0.00000 2.05344 R10 2.05706 -0.00006 0.00001 -0.00018 -0.00018 2.05688 R11 2.06400 0.00006 -0.00000 0.00016 0.00016 2.06416 R12 2.06821 0.00003 -0.00001 0.00012 0.00012 2.06833 R13 2.05998 -0.00008 -0.00000 -0.00026 -0.00027 2.05971 A1 1.92700 -0.00006 0.00002 -0.00049 -0.00047 1.92653 A2 1.95308 0.00001 0.00004 -0.00020 -0.00015 1.95292 A3 1.93587 0.00002 -0.00006 0.00046 0.00040 1.93628 A4 1.88147 -0.00001 -0.00000 -0.00045 -0.00045 1.88101 A5 1.87914 0.00004 0.00001 0.00052 0.00052 1.87966 A6 1.88467 0.00000 -0.00001 0.00018 0.00017 1.88484 A7 1.88145 -0.00027 -0.00031 -0.00017 -0.00048 1.88097 A8 1.92709 0.00073 0.00065 -0.00033 0.00033 1.92742 A9 1.89532 -0.00057 -0.00050 -0.00040 -0.00089 1.89443 A10 1.97591 0.00006 0.00005 0.00073 0.00079 1.97669 A11 1.88549 0.00001 0.00006 -0.00011 -0.00005 1.88543 A12 1.89672 -0.00001 -0.00000 0.00023 0.00023 1.89695 A13 1.99340 0.00006 0.00016 0.00000 0.00016 1.99356 A14 1.95576 -0.00032 -0.00039 0.00028 -0.00011 1.95565 A15 1.95159 0.00035 0.00030 -0.00006 0.00024 1.95183 A16 1.82313 -0.00074 -0.00060 -0.00050 -0.00110 1.82202 A17 1.81848 0.00066 0.00058 0.00009 0.00067 1.81915 A18 1.91230 -0.00001 -0.00002 0.00015 0.00013 1.91243 A19 1.92633 -0.00000 -0.00004 -0.00011 -0.00015 1.92618 A20 1.93477 -0.00002 0.00002 -0.00017 -0.00015 1.93461 A21 1.94913 -0.00001 0.00003 0.00014 0.00017 1.94930 A22 1.88116 -0.00004 0.00003 -0.00084 -0.00081 1.88035 A23 1.88668 0.00003 -0.00000 0.00061 0.00061 1.88728 A24 1.88353 0.00003 -0.00003 0.00036 0.00033 1.88386 D1 -3.08630 0.00029 0.00056 0.00186 0.00242 -3.08388 D2 1.03031 -0.00007 0.00028 0.00127 0.00155 1.03185 D3 -1.04762 -0.00014 0.00019 0.00143 0.00162 -1.04600 D4 -0.99058 0.00025 0.00060 0.00082 0.00142 -0.98916 D5 3.12602 -0.00012 0.00032 0.00023 0.00055 3.12658 D6 1.04810 -0.00019 0.00023 0.00039 0.00062 1.04872 D7 1.11531 0.00027 0.00058 0.00124 0.00181 1.11712 D8 -1.05128 -0.00010 0.00030 0.00065 0.00094 -1.05033 D9 -3.12920 -0.00017 0.00021 0.00080 0.00102 -3.12818 D10 3.14159 -0.00182 0.00000 0.00000 0.00000 3.14159 D11 1.07291 -0.00066 0.00096 0.00045 0.00141 1.07432 D12 -1.08198 -0.00067 0.00106 0.00008 0.00114 -1.08083 D13 -1.00478 -0.00104 0.00065 -0.00006 0.00059 -1.00419 D14 -3.07346 0.00011 0.00161 0.00039 0.00200 -3.07146 D15 1.05484 0.00011 0.00170 0.00003 0.00173 1.05658 D16 1.09652 -0.00101 0.00072 0.00062 0.00134 1.09786 D17 -0.97216 0.00014 0.00168 0.00106 0.00275 -0.96941 D18 -3.12704 0.00014 0.00178 0.00070 0.00248 -3.12456 D19 -1.00228 0.00020 0.00046 0.00197 0.00243 -0.99985 D20 1.08068 0.00014 0.00048 0.00074 0.00122 1.08190 D21 -3.10151 0.00016 0.00047 0.00118 0.00165 -3.09986 D22 -3.11349 -0.00002 0.00035 0.00192 0.00226 -3.11123 D23 -1.03053 -0.00008 0.00037 0.00069 0.00106 -1.02947 D24 1.07046 -0.00006 0.00036 0.00112 0.00149 1.07195 D25 1.07479 -0.00007 0.00024 0.00143 0.00167 1.07646 D26 -3.12543 -0.00013 0.00026 0.00021 0.00046 -3.12497 D27 -1.02444 -0.00011 0.00025 0.00064 0.00089 -1.02354 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.003153 0.001800 NO RMS Displacement 0.001226 0.001200 NO Predicted change in Energy=-6.369248D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091891 -0.607854 -0.085735 2 6 0 0.115905 0.076397 1.276452 3 6 0 1.572792 -0.117305 1.676601 4 35 0 2.055080 0.700985 3.426817 5 6 0 -0.872378 -0.474387 2.307422 6 1 0 -1.111310 -0.444533 -0.441854 7 1 0 0.592704 -0.220957 -0.844821 8 1 0 0.064375 -1.687626 -0.008675 9 1 0 -1.899044 -0.338718 1.960024 10 1 0 -0.712932 -1.545506 2.466285 11 1 0 -0.771038 0.026497 3.270147 12 1 0 -0.062992 1.150024 1.157690 13 1 0 2.255362 0.341726 0.966554 14 1 0 1.823477 -1.169837 1.795209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538484 0.000000 3 C 2.473386 1.523207 0.000000 4 Br 4.319788 2.962191 1.991346 0.000000 5 C 2.520749 1.530675 2.550353 3.347321 0.000000 6 H 1.092112 2.174856 3.435016 5.128825 2.759800 7 H 1.092964 2.194437 2.707191 4.608190 3.485301 8 H 1.093739 2.183113 2.753431 4.633678 2.777365 9 H 2.742875 2.167859 3.490415 4.343680 1.092306 10 H 2.788851 2.175602 2.808540 3.692050 1.094512 11 H 3.482181 2.182654 2.837888 2.909711 1.089952 12 H 2.153387 1.094889 2.133350 3.136368 2.148418 13 H 2.742009 2.178006 1.086636 2.494408 3.499532 14 H 2.742701 2.176697 1.088455 2.493143 2.830839 6 7 8 9 10 6 H 0.000000 7 H 1.765229 0.000000 8 H 1.764982 1.769008 0.000000 9 H 2.529968 3.753642 3.090362 0.000000 10 H 3.134983 3.797702 2.598044 1.766210 0.000000 11 H 3.757207 4.342118 3.792994 1.766975 1.766569 12 H 2.490004 2.513876 3.070649 2.496233 3.066060 13 H 3.733135 2.522325 3.141618 4.325399 3.823821 14 H 3.760783 3.063484 2.572263 3.817733 2.650442 11 12 13 14 11 H 0.000000 12 H 2.495219 0.000000 13 H 3.816413 2.462650 0.000000 14 H 3.215302 3.057278 1.777081 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5558525 1.3831911 1.2243840 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 326.8309151252 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.45D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000046 -0.000001 0.000574 Rot= 1.000000 -0.000023 -0.000114 0.000120 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) = -2732.04979343 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000410194 0.001420441 -0.000784015 2 6 -0.000352368 -0.001261530 0.000704150 3 6 -0.000387617 -0.001352440 0.000715694 4 35 0.000330642 0.001166494 -0.000630256 5 6 0.000011758 0.000002845 0.000011734 6 1 -0.000000078 0.000008946 -0.000003344 7 1 -0.000002886 0.000003899 -0.000005577 8 1 0.000000549 0.000008468 0.000001039 9 1 -0.000006691 0.000000756 -0.000001592 10 1 -0.000004392 -0.000000200 -0.000004995 11 1 -0.000000257 -0.000000034 -0.000004411 12 1 0.000000176 -0.000000781 0.000000411 13 1 0.000005483 -0.000000914 0.000002533 14 1 -0.000004513 0.000004050 -0.000001371 ------------------------------------------------------------------- Cartesian Forces: Max 0.001420441 RMS 0.000472368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001738731 RMS 0.000356930 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 51 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.49D-07 DEPred=-6.37D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 8.59D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00240 0.00320 0.01667 0.03922 0.04187 Eigenvalues --- 0.04374 0.04531 0.04737 0.04886 0.04957 Eigenvalues --- 0.05127 0.11232 0.12072 0.12693 0.12925 Eigenvalues --- 0.13280 0.14202 0.14790 0.15474 0.17076 Eigenvalues --- 0.17509 0.18302 0.21129 0.28065 0.28179 Eigenvalues --- 0.30825 0.33384 0.33750 0.33907 0.34034 Eigenvalues --- 0.34159 0.34489 0.34588 0.34722 0.35118 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.14959891D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95339 0.04661 Iteration 1 RMS(Cart)= 0.00010461 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90731 0.00001 -0.00000 0.00003 0.00003 2.90734 R2 2.06379 0.00000 -0.00000 0.00001 0.00000 2.06380 R3 2.06540 0.00000 -0.00001 0.00002 0.00001 2.06542 R4 2.06687 -0.00001 0.00001 -0.00003 -0.00003 2.06684 R5 2.87844 -0.00001 -0.00003 -0.00001 -0.00004 2.87841 R6 2.89256 -0.00000 0.00002 -0.00002 -0.00000 2.89256 R7 2.06904 -0.00000 0.00001 -0.00002 -0.00001 2.06903 R8 3.76310 0.00001 -0.00001 0.00008 0.00007 3.76317 R9 2.05344 0.00000 -0.00000 0.00000 0.00000 2.05345 R10 2.05688 -0.00001 0.00001 -0.00003 -0.00002 2.05686 R11 2.06416 0.00001 -0.00001 0.00003 0.00002 2.06418 R12 2.06833 -0.00000 -0.00001 0.00000 -0.00000 2.06833 R13 2.05971 -0.00000 0.00001 -0.00003 -0.00002 2.05969 A1 1.92653 -0.00000 0.00002 -0.00004 -0.00002 1.92651 A2 1.95292 0.00000 0.00001 -0.00001 -0.00000 1.95292 A3 1.93628 -0.00000 -0.00002 0.00002 0.00000 1.93628 A4 1.88101 -0.00000 0.00002 -0.00009 -0.00007 1.88094 A5 1.87966 0.00000 -0.00002 0.00010 0.00007 1.87973 A6 1.88484 0.00000 -0.00001 0.00002 0.00002 1.88486 A7 1.88097 -0.00020 0.00002 -0.00004 -0.00002 1.88095 A8 1.92742 0.00072 -0.00002 0.00000 -0.00001 1.92741 A9 1.89443 -0.00055 0.00004 -0.00004 0.00000 1.89443 A10 1.97669 -0.00003 -0.00004 0.00005 0.00002 1.97671 A11 1.88543 0.00001 0.00000 0.00001 0.00001 1.88545 A12 1.89695 0.00001 -0.00001 0.00001 -0.00000 1.89695 A13 1.99356 -0.00001 -0.00001 -0.00003 -0.00004 1.99352 A14 1.95565 -0.00034 0.00001 0.00007 0.00007 1.95572 A15 1.95183 0.00035 -0.00001 0.00000 -0.00001 1.95182 A16 1.82202 -0.00063 0.00005 -0.00009 -0.00004 1.82198 A17 1.81915 0.00064 -0.00003 0.00002 -0.00001 1.81914 A18 1.91243 -0.00000 -0.00001 0.00002 0.00002 1.91244 A19 1.92618 0.00000 0.00001 -0.00002 -0.00002 1.92616 A20 1.93461 -0.00000 0.00001 -0.00001 -0.00000 1.93461 A21 1.94930 -0.00000 -0.00001 0.00002 0.00001 1.94931 A22 1.88035 -0.00000 0.00004 -0.00008 -0.00005 1.88030 A23 1.88728 -0.00000 -0.00003 0.00003 0.00000 1.88728 A24 1.88386 0.00000 -0.00002 0.00007 0.00005 1.88392 D1 -3.08388 0.00023 -0.00011 0.00012 0.00001 -3.08387 D2 1.03185 -0.00006 -0.00007 0.00008 0.00001 1.03186 D3 -1.04600 -0.00016 -0.00008 0.00009 0.00002 -1.04598 D4 -0.98916 0.00022 -0.00007 -0.00002 -0.00009 -0.98925 D5 3.12658 -0.00007 -0.00003 -0.00007 -0.00009 3.12649 D6 1.04872 -0.00016 -0.00003 -0.00005 -0.00008 1.04864 D7 1.11712 0.00023 -0.00008 0.00002 -0.00007 1.11705 D8 -1.05033 -0.00007 -0.00004 -0.00003 -0.00007 -1.05040 D9 -3.12818 -0.00016 -0.00005 -0.00001 -0.00006 -3.12825 D10 3.14159 -0.00174 -0.00000 0.00000 0.00000 3.14159 D11 1.07432 -0.00066 -0.00007 0.00009 0.00003 1.07434 D12 -1.08083 -0.00066 -0.00005 0.00001 -0.00004 -1.08087 D13 -1.00419 -0.00099 -0.00003 0.00001 -0.00002 -1.00420 D14 -3.07146 0.00009 -0.00009 0.00010 0.00001 -3.07145 D15 1.05658 0.00009 -0.00008 0.00002 -0.00006 1.05652 D16 1.09786 -0.00099 -0.00006 0.00006 0.00000 1.09786 D17 -0.96941 0.00009 -0.00013 0.00016 0.00003 -0.96938 D18 -3.12456 0.00008 -0.00012 0.00008 -0.00004 -3.12460 D19 -0.99985 0.00016 -0.00011 -0.00012 -0.00023 -1.00008 D20 1.08190 0.00016 -0.00006 -0.00024 -0.00030 1.08160 D21 -3.09986 0.00016 -0.00008 -0.00015 -0.00023 -3.10009 D22 -3.11123 -0.00008 -0.00011 -0.00010 -0.00021 -3.11144 D23 -1.02947 -0.00009 -0.00005 -0.00023 -0.00028 -1.02975 D24 1.07195 -0.00008 -0.00007 -0.00013 -0.00020 1.07174 D25 1.07646 -0.00008 -0.00008 -0.00016 -0.00024 1.07623 D26 -3.12497 -0.00008 -0.00002 -0.00028 -0.00031 -3.12527 D27 -1.02354 -0.00008 -0.00004 -0.00019 -0.00023 -1.02378 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000372 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-2.271972D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5385 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0921 -DE/DX = 0.0 ! ! R3 R(1,7) 1.093 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5232 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5307 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0949 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9913 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0866 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0885 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0923 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0945 -DE/DX = 0.0 ! ! R13 R(5,11) 1.09 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.3821 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.8943 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.9405 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.7741 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.6965 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9936 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.7717 -DE/DX = -0.0002 ! ! A8 A(1,2,5) 110.4332 -DE/DX = 0.0007 ! ! A9 A(1,2,12) 108.5427 -DE/DX = -0.0005 ! ! A10 A(3,2,5) 113.2561 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.0274 -DE/DX = 0.0 ! ! A12 A(5,2,12) 108.6875 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.2225 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.0504 -DE/DX = -0.0003 ! ! A15 A(2,3,14) 111.8317 -DE/DX = 0.0003 ! ! A16 A(4,3,13) 104.3942 -DE/DX = -0.0006 ! ! A17 A(4,3,14) 104.2296 -DE/DX = 0.0006 ! ! A18 A(13,3,14) 109.5741 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.3618 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.8452 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.6866 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.7362 -DE/DX = 0.0 ! ! A23 A(9,5,11) 108.1333 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9374 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -176.6933 -DE/DX = 0.0002 ! ! D2 D(6,1,2,5) 59.1208 -DE/DX = -0.0001 ! ! D3 D(6,1,2,12) -59.9314 -DE/DX = -0.0002 ! ! D4 D(7,1,2,3) -56.6745 -DE/DX = 0.0002 ! ! D5 D(7,1,2,5) 179.1396 -DE/DX = -0.0001 ! ! D6 D(7,1,2,12) 60.0874 -DE/DX = -0.0002 ! ! D7 D(8,1,2,3) 64.0063 -DE/DX = 0.0002 ! ! D8 D(8,1,2,5) -60.1795 -DE/DX = -0.0001 ! ! D9 D(8,1,2,12) -179.2317 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) 179.9999 -DE/DX = -0.0017 ! ! D11 D(1,2,3,13) 61.5538 -DE/DX = -0.0007 ! ! D12 D(1,2,3,14) -61.9272 -DE/DX = -0.0007 ! ! D13 D(5,2,3,4) -57.5356 -DE/DX = -0.001 ! ! D14 D(5,2,3,13) -175.9817 -DE/DX = 0.0001 ! ! D15 D(5,2,3,14) 60.5373 -DE/DX = 0.0001 ! ! D16 D(12,2,3,4) 62.9028 -DE/DX = -0.001 ! ! D17 D(12,2,3,13) -55.5433 -DE/DX = 0.0001 ! ! D18 D(12,2,3,14) -179.0243 -DE/DX = 0.0001 ! ! D19 D(1,2,5,9) -57.2874 -DE/DX = 0.0002 ! ! D20 D(1,2,5,10) 61.9885 -DE/DX = 0.0002 ! ! D21 D(1,2,5,11) -177.6089 -DE/DX = 0.0002 ! ! D22 D(3,2,5,9) -178.2603 -DE/DX = -0.0001 ! ! D23 D(3,2,5,10) -58.9845 -DE/DX = -0.0001 ! ! D24 D(3,2,5,11) 61.4181 -DE/DX = -0.0001 ! ! D25 D(12,2,5,9) 61.6769 -DE/DX = -0.0001 ! ! D26 D(12,2,5,10) -179.0473 -DE/DX = -0.0001 ! ! D27 D(12,2,5,11) -58.6447 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00810006 RMS(Int)= 0.00623025 Iteration 2 RMS(Cart)= 0.00007310 RMS(Int)= 0.00623000 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00623000 Iteration 1 RMS(Cart)= 0.00508960 RMS(Int)= 0.00391945 Iteration 2 RMS(Cart)= 0.00319966 RMS(Int)= 0.00435268 Iteration 3 RMS(Cart)= 0.00201193 RMS(Int)= 0.00498739 Iteration 4 RMS(Cart)= 0.00126526 RMS(Int)= 0.00548245 Iteration 5 RMS(Cart)= 0.00079576 RMS(Int)= 0.00582178 Iteration 6 RMS(Cart)= 0.00050050 RMS(Int)= 0.00604430 Iteration 7 RMS(Cart)= 0.00031480 RMS(Int)= 0.00618746 Iteration 8 RMS(Cart)= 0.00019801 RMS(Int)= 0.00627867 Iteration 9 RMS(Cart)= 0.00012455 RMS(Int)= 0.00633649 Iteration 10 RMS(Cart)= 0.00007834 RMS(Int)= 0.00637302 Iteration 11 RMS(Cart)= 0.00004928 RMS(Int)= 0.00639607 Iteration 12 RMS(Cart)= 0.00003099 RMS(Int)= 0.00641059 Iteration 13 RMS(Cart)= 0.00001950 RMS(Int)= 0.00641973 Iteration 14 RMS(Cart)= 0.00001226 RMS(Int)= 0.00642549 Iteration 15 RMS(Cart)= 0.00000771 RMS(Int)= 0.00642911 Iteration 16 RMS(Cart)= 0.00000485 RMS(Int)= 0.00643139 Iteration 17 RMS(Cart)= 0.00000305 RMS(Int)= 0.00643283 Iteration 18 RMS(Cart)= 0.00000192 RMS(Int)= 0.00643373 Iteration 19 RMS(Cart)= 0.00000121 RMS(Int)= 0.00643430 Iteration 20 RMS(Cart)= 0.00000076 RMS(Int)= 0.00643465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100056 -0.616289 -0.077652 2 6 0 0.122744 0.091535 1.270093 3 6 0 1.579899 -0.098401 1.670992 4 35 0 2.041669 0.655385 3.455566 5 6 0 -0.865767 -0.469166 2.295490 6 1 0 -1.123757 -0.460157 -0.424622 7 1 0 0.575136 -0.241732 -0.851247 8 1 0 0.058479 -1.694404 0.016124 9 1 0 -1.892051 -0.337841 1.945267 10 1 0 -0.700811 -1.540040 2.450333 11 1 0 -0.770429 0.028222 3.260631 12 1 0 -0.060211 1.165126 1.157352 13 1 0 2.272298 0.360525 0.970444 14 1 0 1.820966 -1.153857 1.783343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538529 0.000000 3 C 2.479559 1.523187 0.000000 4 Br 4.322935 2.962514 1.991514 0.000000 5 C 2.497952 1.530678 2.551225 3.326195 0.000000 6 H 1.092121 2.174899 3.439800 5.130323 2.732334 7 H 1.092989 2.194496 2.718783 4.637260 3.468412 8 H 1.093737 2.183151 2.756907 4.613492 2.747899 9 H 2.716797 2.167861 3.490989 4.329163 1.092320 10 H 2.757705 2.175603 2.808441 3.653982 1.094513 11 H 3.465390 2.182660 2.840252 2.887773 1.089945 12 H 2.168009 1.094888 2.133140 3.155870 2.148298 13 H 2.771414 2.186945 1.086644 2.513157 3.505935 14 H 2.728115 2.167576 1.088451 2.473539 2.819509 6 7 8 9 10 6 H 0.000000 7 H 1.765207 0.000000 8 H 1.765023 1.769046 0.000000 9 H 2.494316 3.730515 3.060462 0.000000 10 H 3.100064 3.770156 2.554549 1.766190 0.000000 11 H 3.734226 4.334854 3.765814 1.766980 1.766600 12 H 2.505058 2.533256 3.081136 2.497070 3.065957 13 H 3.762037 2.561569 3.167721 4.333567 3.826434 14 H 3.745360 3.053708 2.553745 3.805076 2.636925 11 12 13 14 11 H 0.000000 12 H 2.494141 0.000000 13 H 3.822770 2.474452 0.000000 14 H 3.208586 3.050963 1.777036 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.6488802 1.3849632 1.2271489 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.1773484852 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.29D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.014215 0.023774 0.008183 Rot= 0.999975 -0.005537 0.003042 0.003039 Ang= -0.80 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) = -2732.04923986 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002254888 0.003755703 -0.002532830 2 6 -0.001904746 -0.002957684 0.001410687 3 6 -0.001604839 -0.005580817 0.002380866 4 35 0.001003773 0.002850659 -0.001401858 5 6 0.000257141 0.001131617 0.002259108 6 1 0.000140092 0.000125613 0.000035595 7 1 -0.000005008 -0.000208642 -0.000450093 8 1 0.000095693 0.000271848 0.000322945 9 1 0.000141979 0.000065228 -0.000102351 10 1 0.000080527 0.000094541 0.000000278 11 1 -0.000325684 -0.000206301 0.000175330 12 1 -0.000485008 -0.000358722 -0.001427667 13 1 -0.000201777 0.001202093 0.000759526 14 1 0.000552968 -0.000185135 -0.001429537 ------------------------------------------------------------------- Cartesian Forces: Max 0.005580817 RMS 0.001577053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004797269 RMS 0.001142899 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 52 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00240 0.00320 0.01666 0.03920 0.04191 Eigenvalues --- 0.04381 0.04529 0.04736 0.04877 0.04956 Eigenvalues --- 0.05128 0.11241 0.12073 0.12703 0.12922 Eigenvalues --- 0.13299 0.14190 0.14791 0.15476 0.17061 Eigenvalues --- 0.17504 0.18286 0.21076 0.28063 0.28167 Eigenvalues --- 0.30815 0.33384 0.33751 0.33908 0.34031 Eigenvalues --- 0.34158 0.34489 0.34588 0.34720 0.35118 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.98706535D-04 EMin= 2.39875261D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02108721 RMS(Int)= 0.00033955 Iteration 2 RMS(Cart)= 0.00032957 RMS(Int)= 0.00005533 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005533 Iteration 1 RMS(Cart)= 0.00000435 RMS(Int)= 0.00000336 Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000373 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000427 Iteration 4 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000469 Iteration 5 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90740 0.00013 0.00000 0.00081 0.00081 2.90821 R2 2.06381 -0.00013 0.00000 -0.00004 -0.00004 2.06377 R3 2.06545 0.00024 0.00000 0.00030 0.00030 2.06575 R4 2.06686 -0.00023 0.00000 -0.00053 -0.00053 2.06633 R5 2.87841 0.00005 0.00000 0.00041 0.00041 2.87882 R6 2.89256 0.00107 0.00000 0.00060 0.00060 2.89316 R7 2.06904 -0.00012 0.00000 -0.00002 -0.00002 2.06901 R8 3.76342 0.00006 0.00000 0.00074 0.00074 3.76415 R9 2.05346 -0.00011 0.00000 -0.00001 -0.00001 2.05345 R10 2.05687 0.00015 0.00000 -0.00012 -0.00012 2.05675 R11 2.06419 -0.00009 0.00000 0.00025 0.00025 2.06444 R12 2.06833 -0.00008 0.00000 -0.00015 -0.00015 2.06818 R13 2.05970 0.00003 0.00000 -0.00051 -0.00051 2.05919 A1 1.92653 -0.00011 0.00000 0.00012 0.00012 1.92664 A2 1.95292 0.00074 0.00000 0.00125 0.00125 1.95417 A3 1.93627 -0.00064 0.00000 -0.00163 -0.00163 1.93464 A4 1.88094 -0.00023 0.00000 -0.00118 -0.00118 1.87975 A5 1.87971 0.00029 0.00000 0.00141 0.00141 1.88112 A6 1.88487 -0.00006 0.00000 0.00007 0.00007 1.88495 A7 1.88781 -0.00191 0.00000 -0.01002 -0.01014 1.87766 A8 1.90158 0.00397 0.00000 0.02110 0.02113 1.92271 A9 1.91422 -0.00191 0.00000 -0.01657 -0.01659 1.89763 A10 1.97775 -0.00084 0.00000 0.00244 0.00247 1.98021 A11 1.88518 0.00114 0.00000 0.00229 0.00216 1.88734 A12 1.89679 -0.00056 0.00000 -0.00034 -0.00025 1.89654 A13 1.99376 0.00061 0.00000 0.00566 0.00551 1.99927 A14 1.96841 -0.00138 0.00000 -0.01160 -0.01162 1.95680 A15 1.93902 0.00119 0.00000 0.00947 0.00938 1.94840 A16 1.84429 -0.00199 0.00000 -0.02016 -0.02023 1.82406 A17 1.79587 0.00171 0.00000 0.01857 0.01836 1.81423 A18 1.91235 -0.00000 0.00000 -0.00068 -0.00064 1.91172 A19 1.92616 -0.00033 0.00000 -0.00171 -0.00171 1.92445 A20 1.93461 -0.00016 0.00000 0.00049 0.00049 1.93509 A21 1.94931 0.00068 0.00000 0.00115 0.00115 1.95046 A22 1.88030 0.00015 0.00000 -0.00011 -0.00011 1.88019 A23 1.88728 -0.00015 0.00000 0.00029 0.00029 1.88757 A24 1.88392 -0.00021 0.00000 -0.00012 -0.00012 1.88380 D1 -3.09214 0.00028 0.00000 0.01851 0.01844 -3.07370 D2 1.03416 0.00005 0.00000 0.00871 0.00869 1.04285 D3 -1.04003 -0.00051 0.00000 0.00627 0.00636 -1.03367 D4 -0.99752 0.00040 0.00000 0.01792 0.01785 -0.97967 D5 3.12879 0.00017 0.00000 0.00812 0.00810 3.13688 D6 1.05459 -0.00039 0.00000 0.00568 0.00577 1.06036 D7 1.10880 0.00040 0.00000 0.01773 0.01766 1.12645 D8 -1.04809 0.00017 0.00000 0.00793 0.00791 -1.04018 D9 -3.12228 -0.00039 0.00000 0.00549 0.00558 -3.11670 D10 -3.07876 -0.00480 0.00000 0.00000 0.00000 -3.07876 D11 1.09807 -0.00154 0.00000 0.03153 0.03151 1.12957 D12 -1.05682 -0.00141 0.00000 0.03382 0.03389 -1.02293 D13 -0.96858 -0.00166 0.00000 0.02122 0.02118 -0.94740 D14 -3.07493 0.00160 0.00000 0.05274 0.05268 -3.02225 D15 1.05337 0.00173 0.00000 0.05503 0.05507 1.10844 D16 1.13375 -0.00211 0.00000 0.02392 0.02393 1.15768 D17 -0.97260 0.00115 0.00000 0.05544 0.05544 -0.91717 D18 -3.12749 0.00128 0.00000 0.05773 0.05782 -3.06967 D19 -1.00598 0.00012 0.00000 0.01343 0.01344 -0.99254 D20 1.07570 -0.00000 0.00000 0.01250 0.01251 1.08822 D21 -3.10598 0.00008 0.00000 0.01347 0.01347 -3.09251 D22 -3.10838 0.00031 0.00000 0.00975 0.00971 -3.09867 D23 -1.02669 0.00018 0.00000 0.00882 0.00878 -1.01791 D24 1.07481 0.00027 0.00000 0.00978 0.00974 1.08455 D25 1.07908 -0.00020 0.00000 0.00553 0.00556 1.08465 D26 -3.12242 -0.00033 0.00000 0.00460 0.00463 -3.11778 D27 -1.02092 -0.00024 0.00000 0.00556 0.00560 -1.01533 Item Value Threshold Converged? Maximum Force 0.001998 0.000450 NO RMS Force 0.000585 0.000300 NO Maximum Displacement 0.080275 0.001800 NO RMS Displacement 0.021054 0.001200 NO Predicted change in Energy=-2.029879D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092991 -0.619068 -0.080622 2 6 0 0.115672 0.082214 1.273283 3 6 0 1.574685 -0.106042 1.669010 4 35 0 2.048623 0.630528 3.458011 5 6 0 -0.871786 -0.463707 2.308097 6 1 0 -1.110243 -0.453757 -0.441943 7 1 0 0.595437 -0.247312 -0.844063 8 1 0 0.056906 -1.698156 0.012897 9 1 0 -1.897776 -0.341324 1.953383 10 1 0 -0.704300 -1.531235 2.481650 11 1 0 -0.779728 0.050219 3.264547 12 1 0 -0.067298 1.154140 1.145807 13 1 0 2.252661 0.391991 0.981194 14 1 0 1.838247 -1.159585 1.740863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538960 0.000000 3 C 2.470941 1.523404 0.000000 4 Br 4.320871 2.968162 1.991903 0.000000 5 C 2.517268 1.530994 2.553738 3.323919 0.000000 6 H 1.092100 2.175347 3.433055 5.134565 2.760378 7 H 1.093150 2.195887 2.700819 4.624954 3.483631 8 H 1.093456 2.182142 2.753396 4.610696 2.766636 9 H 2.733417 2.167001 3.492021 4.333874 1.092454 10 H 2.787649 2.176172 2.808083 3.633880 1.094435 11 H 3.479901 2.183552 2.848407 2.893744 1.089675 12 H 2.156166 1.094876 2.134926 3.177669 2.148382 13 H 2.766184 2.178991 1.086637 2.496629 3.500723 14 H 2.709179 2.174388 1.088384 2.489450 2.854870 6 7 8 9 10 6 H 0.000000 7 H 1.764557 0.000000 8 H 1.765686 1.768996 0.000000 9 H 2.523973 3.748420 3.070384 0.000000 10 H 3.142157 3.794489 2.588830 1.766165 0.000000 11 H 3.755170 4.342843 3.785499 1.767057 1.766243 12 H 2.488778 2.522472 3.071563 2.497848 3.066185 13 H 3.748297 2.546893 3.182398 4.325394 3.833248 14 H 3.735831 3.009762 2.539509 3.830481 2.674217 11 12 13 14 11 H 0.000000 12 H 2.493042 0.000000 13 H 3.811285 2.447484 0.000000 14 H 3.261753 3.055899 1.776577 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5832830 1.3870857 1.2264074 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.0230528897 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.34D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000877 0.001038 0.004615 Rot= 0.999995 -0.001693 -0.000456 0.002658 Ang= -0.36 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04944316 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000548232 0.002214631 -0.001126281 2 6 -0.000671478 -0.001732712 0.000935307 3 6 -0.000292211 -0.001994129 0.001047888 4 35 0.000423658 0.001644446 -0.000870383 5 6 -0.000094874 0.000024968 -0.000096917 6 1 -0.000015098 -0.000050313 0.000026071 7 1 0.000027637 -0.000022107 0.000051127 8 1 -0.000028323 -0.000069164 -0.000001703 9 1 0.000053576 -0.000002414 0.000014401 10 1 0.000029055 0.000004259 0.000031310 11 1 0.000016821 0.000006749 0.000035657 12 1 -0.000002921 -0.000021619 -0.000043897 13 1 -0.000035486 0.000025220 0.000014101 14 1 0.000041412 -0.000027817 -0.000016682 ------------------------------------------------------------------- Cartesian Forces: Max 0.002214631 RMS 0.000683976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002443844 RMS 0.000502742 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 52 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.03D-04 DEPred=-2.03D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 1.0163D+00 4.1769D-01 Trust test= 1.00D+00 RLast= 1.39D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00320 0.01659 0.03928 0.04182 Eigenvalues --- 0.04373 0.04528 0.04739 0.04888 0.04954 Eigenvalues --- 0.05130 0.11224 0.12072 0.12697 0.12924 Eigenvalues --- 0.13259 0.14192 0.14788 0.15495 0.17043 Eigenvalues --- 0.17553 0.18275 0.21118 0.28108 0.28232 Eigenvalues --- 0.30810 0.33392 0.33753 0.33907 0.34031 Eigenvalues --- 0.34159 0.34496 0.34585 0.34724 0.35116 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.03647438D-07 EMin= 2.39519426D-03 Quartic linear search produced a step of 0.02306. Iteration 1 RMS(Cart)= 0.00160972 RMS(Int)= 0.00000229 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90821 -0.00009 0.00002 -0.00043 -0.00041 2.90780 R2 2.06377 -0.00000 -0.00000 0.00001 0.00001 2.06378 R3 2.06575 -0.00003 0.00001 -0.00012 -0.00011 2.06564 R4 2.06633 0.00007 -0.00001 0.00025 0.00024 2.06657 R5 2.87882 0.00022 0.00001 0.00090 0.00091 2.87972 R6 2.89316 -0.00002 0.00001 -0.00021 -0.00020 2.89296 R7 2.06901 -0.00002 -0.00000 0.00000 0.00000 2.06902 R8 3.76415 -0.00007 0.00002 -0.00070 -0.00068 3.76347 R9 2.05345 -0.00002 -0.00000 -0.00004 -0.00004 2.05340 R10 2.05675 0.00003 -0.00000 0.00009 0.00008 2.05683 R11 2.06444 -0.00006 0.00001 -0.00018 -0.00018 2.06426 R12 2.06818 0.00001 -0.00000 0.00004 0.00003 2.06822 R13 2.05919 0.00004 -0.00001 0.00012 0.00011 2.05930 A1 1.92664 0.00001 0.00000 0.00007 0.00007 1.92672 A2 1.95417 -0.00004 0.00003 -0.00016 -0.00013 1.95404 A3 1.93464 0.00001 -0.00004 0.00012 0.00008 1.93472 A4 1.87975 0.00004 -0.00003 0.00061 0.00059 1.88034 A5 1.88112 -0.00004 0.00003 -0.00065 -0.00062 1.88050 A6 1.88495 0.00001 0.00000 -0.00001 -0.00001 1.88494 A7 1.87766 -0.00025 -0.00023 0.00041 0.00017 1.87784 A8 1.92271 0.00100 0.00049 -0.00000 0.00049 1.92320 A9 1.89763 -0.00079 -0.00038 -0.00028 -0.00067 1.89696 A10 1.98021 -0.00005 0.00006 0.00008 0.00014 1.98035 A11 1.88734 0.00001 0.00005 -0.00030 -0.00025 1.88709 A12 1.89654 0.00001 -0.00001 0.00006 0.00006 1.89660 A13 1.99927 0.00001 0.00013 -0.00006 0.00007 1.99934 A14 1.95680 -0.00055 -0.00027 -0.00046 -0.00073 1.95607 A15 1.94840 0.00055 0.00022 0.00013 0.00034 1.94874 A16 1.82406 -0.00086 -0.00047 0.00028 -0.00019 1.82388 A17 1.81423 0.00087 0.00042 0.00012 0.00054 1.81477 A18 1.91172 0.00000 -0.00001 0.00004 0.00002 1.91174 A19 1.92445 0.00000 -0.00004 0.00020 0.00016 1.92461 A20 1.93509 -0.00000 0.00001 -0.00002 -0.00000 1.93509 A21 1.95046 -0.00001 0.00003 -0.00020 -0.00017 1.95029 A22 1.88019 0.00002 -0.00000 0.00026 0.00026 1.88045 A23 1.88757 0.00001 0.00001 0.00013 0.00014 1.88771 A24 1.88380 -0.00001 -0.00000 -0.00037 -0.00037 1.88343 D1 -3.07370 0.00030 0.00043 0.00197 0.00239 -3.07131 D2 1.04285 -0.00011 0.00020 0.00159 0.00179 1.04464 D3 -1.03367 -0.00024 0.00015 0.00169 0.00184 -1.03183 D4 -0.97967 0.00034 0.00041 0.00269 0.00310 -0.97658 D5 3.13688 -0.00007 0.00019 0.00232 0.00250 3.13938 D6 1.06036 -0.00020 0.00013 0.00241 0.00255 1.06291 D7 1.12645 0.00033 0.00041 0.00265 0.00306 1.12951 D8 -1.04018 -0.00008 0.00018 0.00228 0.00246 -1.03772 D9 -3.11670 -0.00021 0.00013 0.00238 0.00251 -3.11419 D10 -3.07876 -0.00244 0.00000 0.00000 0.00000 -3.07876 D11 1.12957 -0.00091 0.00073 0.00002 0.00074 1.13032 D12 -1.02293 -0.00091 0.00078 0.00021 0.00100 -1.02193 D13 -0.94740 -0.00138 0.00049 0.00034 0.00083 -0.94657 D14 -3.02225 0.00016 0.00121 0.00036 0.00157 -3.02067 D15 1.10844 0.00015 0.00127 0.00056 0.00183 1.11027 D16 1.15768 -0.00138 0.00055 0.00027 0.00082 1.15850 D17 -0.91717 0.00015 0.00128 0.00029 0.00157 -0.91560 D18 -3.06967 0.00015 0.00133 0.00048 0.00182 -3.06785 D19 -0.99254 0.00025 0.00031 0.00245 0.00276 -0.98978 D20 1.08822 0.00027 0.00029 0.00289 0.00318 1.09139 D21 -3.09251 0.00024 0.00031 0.00228 0.00259 -3.08992 D22 -3.09867 -0.00012 0.00022 0.00186 0.00209 -3.09658 D23 -1.01791 -0.00011 0.00020 0.00230 0.00251 -1.01541 D24 1.08455 -0.00013 0.00022 0.00169 0.00192 1.08646 D25 1.08465 -0.00012 0.00013 0.00214 0.00227 1.08691 D26 -3.11778 -0.00010 0.00011 0.00258 0.00269 -3.11510 D27 -1.01533 -0.00012 0.00013 0.00197 0.00210 -1.01323 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.005561 0.001800 NO RMS Displacement 0.001610 0.001200 NO Predicted change in Energy=-4.882295D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093207 -0.618758 -0.080700 2 6 0 0.115457 0.081793 1.273337 3 6 0 1.575003 -0.106191 1.669075 4 35 0 2.048747 0.629536 3.458071 5 6 0 -0.871898 -0.463826 2.308253 6 1 0 -1.109811 -0.451563 -0.442999 7 1 0 0.597099 -0.248559 -0.843114 8 1 0 0.053963 -1.698349 0.012827 9 1 0 -1.897774 -0.343642 1.952746 10 1 0 -0.702677 -1.530735 2.484031 11 1 0 -0.781063 0.051855 3.263943 12 1 0 -0.067419 1.153704 1.145602 13 1 0 2.252125 0.393265 0.981487 14 1 0 1.839564 -1.159623 1.739557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538742 0.000000 3 C 2.471308 1.523883 0.000000 4 Br 4.320776 2.968282 1.991541 0.000000 5 C 2.517431 1.530889 2.554168 3.323806 0.000000 6 H 1.092107 2.175215 3.433418 5.134551 2.761547 7 H 1.093090 2.195558 2.699566 4.623692 3.483591 8 H 1.093582 2.182102 2.755301 4.611715 2.765908 9 H 2.732590 2.166954 3.492425 4.334525 1.092360 10 H 2.789444 2.176090 2.807365 3.631233 1.094453 11 H 3.479871 2.183382 2.849496 2.894689 1.089734 12 H 2.155482 1.094876 2.135160 3.178116 2.148336 13 H 2.766409 2.178885 1.086613 2.496128 3.500633 14 H 2.709515 2.175090 1.088429 2.489606 2.856497 6 7 8 9 10 6 H 0.000000 7 H 1.764892 0.000000 8 H 1.765396 1.769046 0.000000 9 H 2.524307 3.748368 3.067212 0.000000 10 H 3.146089 3.795166 2.589873 1.766270 0.000000 11 H 3.755386 4.342522 3.785529 1.767116 1.766069 12 H 2.487391 2.522482 3.071175 2.498745 3.066131 13 H 3.747734 2.545628 3.185132 4.325279 3.832788 14 H 3.736805 3.007315 2.541690 3.831314 2.674874 11 12 13 14 11 H 0.000000 12 H 2.492133 0.000000 13 H 3.811350 2.446525 0.000000 14 H 3.264830 3.056280 1.776608 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5824574 1.3871797 1.2264340 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.0285602156 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.35D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000137 0.000254 0.000100 Rot= 1.000000 -0.000104 -0.000020 0.000073 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04944366 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000521402 0.001977118 -0.001095530 2 6 -0.000484051 -0.001665394 0.000988975 3 6 -0.000486021 -0.001942443 0.000896302 4 35 0.000424427 0.001642923 -0.000795452 5 6 -0.000004045 -0.000002839 -0.000003976 6 1 0.000004424 -0.000002792 0.000001894 7 1 0.000007012 -0.000004592 -0.000001090 8 1 0.000006703 -0.000003866 -0.000004354 9 1 0.000001600 0.000003563 0.000000717 10 1 0.000000756 0.000003916 0.000002316 11 1 -0.000000478 -0.000000296 0.000004916 12 1 0.000010052 -0.000004345 0.000009147 13 1 -0.000005267 -0.000000412 -0.000004071 14 1 0.000003485 -0.000000540 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.001977118 RMS 0.000649033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002384400 RMS 0.000489110 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 52 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.00D-07 DEPred=-4.88D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.14D-02 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00243 0.00319 0.01635 0.03922 0.04161 Eigenvalues --- 0.04361 0.04518 0.04757 0.04894 0.04947 Eigenvalues --- 0.05113 0.11180 0.12067 0.12697 0.12925 Eigenvalues --- 0.13363 0.14167 0.14675 0.15406 0.17044 Eigenvalues --- 0.17525 0.18248 0.21102 0.28108 0.28379 Eigenvalues --- 0.30847 0.33368 0.33805 0.33879 0.33971 Eigenvalues --- 0.34158 0.34502 0.34584 0.34727 0.35115 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.04115230D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97926 0.02074 Iteration 1 RMS(Cart)= 0.00008633 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90780 -0.00000 0.00001 -0.00004 -0.00003 2.90777 R2 2.06378 -0.00001 -0.00000 -0.00002 -0.00002 2.06376 R3 2.06564 0.00000 0.00000 0.00001 0.00001 2.06565 R4 2.06657 0.00001 -0.00000 0.00002 0.00002 2.06659 R5 2.87972 -0.00000 -0.00002 0.00003 0.00001 2.87973 R6 2.89296 0.00000 0.00000 0.00001 0.00001 2.89298 R7 2.06902 -0.00001 -0.00000 -0.00002 -0.00002 2.06900 R8 3.76347 -0.00001 0.00001 -0.00007 -0.00006 3.76341 R9 2.05340 -0.00000 0.00000 0.00000 0.00000 2.05340 R10 2.05683 0.00000 -0.00000 0.00000 0.00000 2.05684 R11 2.06426 -0.00000 0.00000 -0.00001 -0.00001 2.06425 R12 2.06822 -0.00000 -0.00000 -0.00001 -0.00001 2.06821 R13 2.05930 0.00000 -0.00000 0.00001 0.00001 2.05931 A1 1.92672 0.00000 -0.00000 0.00006 0.00006 1.92678 A2 1.95404 -0.00000 0.00000 -0.00001 -0.00001 1.95403 A3 1.93472 0.00000 -0.00000 -0.00001 -0.00001 1.93471 A4 1.88034 0.00000 -0.00001 0.00006 0.00005 1.88038 A5 1.88050 -0.00000 0.00001 -0.00001 0.00001 1.88051 A6 1.88494 -0.00001 0.00000 -0.00010 -0.00010 1.88484 A7 1.87784 -0.00026 -0.00000 0.00005 0.00005 1.87788 A8 1.92320 0.00098 -0.00001 0.00001 -0.00001 1.92319 A9 1.89696 -0.00075 0.00001 0.00004 0.00006 1.89702 A10 1.98035 -0.00004 -0.00000 0.00001 0.00001 1.98036 A11 1.88709 0.00000 0.00001 -0.00009 -0.00009 1.88700 A12 1.89660 0.00001 -0.00000 -0.00002 -0.00002 1.89658 A13 1.99934 -0.00001 -0.00000 -0.00001 -0.00001 1.99932 A14 1.95607 -0.00049 0.00002 -0.00009 -0.00008 1.95599 A15 1.94874 0.00050 -0.00001 0.00006 0.00005 1.94879 A16 1.82388 -0.00085 0.00000 0.00003 0.00004 1.82391 A17 1.81477 0.00087 -0.00001 0.00003 0.00001 1.81478 A18 1.91174 0.00000 -0.00000 -0.00000 -0.00000 1.91173 A19 1.92461 -0.00000 -0.00000 -0.00001 -0.00001 1.92460 A20 1.93509 0.00000 0.00000 0.00001 0.00001 1.93510 A21 1.95029 0.00000 0.00000 0.00002 0.00002 1.95031 A22 1.88045 0.00000 -0.00001 0.00003 0.00003 1.88048 A23 1.88771 -0.00000 -0.00000 -0.00001 -0.00001 1.88770 A24 1.88343 -0.00000 0.00001 -0.00004 -0.00003 1.88340 D1 -3.07131 0.00031 -0.00005 -0.00015 -0.00020 -3.07151 D2 1.04464 -0.00009 -0.00004 -0.00020 -0.00024 1.04441 D3 -1.03183 -0.00022 -0.00004 -0.00021 -0.00024 -1.03208 D4 -0.97658 0.00031 -0.00006 -0.00004 -0.00010 -0.97668 D5 3.13938 -0.00008 -0.00005 -0.00009 -0.00014 3.13924 D6 1.06291 -0.00022 -0.00005 -0.00010 -0.00015 1.06276 D7 1.12951 0.00031 -0.00006 -0.00017 -0.00024 1.12927 D8 -1.03772 -0.00009 -0.00005 -0.00023 -0.00028 -1.03800 D9 -3.11419 -0.00023 -0.00005 -0.00024 -0.00029 -3.11448 D10 -3.07876 -0.00238 -0.00000 0.00000 -0.00000 -3.07876 D11 1.13032 -0.00090 -0.00002 0.00003 0.00002 1.13034 D12 -1.02193 -0.00090 -0.00002 0.00007 0.00005 -1.02188 D13 -0.94657 -0.00136 -0.00002 0.00005 0.00003 -0.94653 D14 -3.02067 0.00013 -0.00003 0.00008 0.00005 -3.02062 D15 1.11027 0.00012 -0.00004 0.00012 0.00008 1.11034 D16 1.15850 -0.00137 -0.00002 -0.00003 -0.00005 1.15846 D17 -0.91560 0.00012 -0.00003 0.00000 -0.00003 -0.91563 D18 -3.06785 0.00011 -0.00004 0.00004 -0.00000 -3.06785 D19 -0.98978 0.00023 -0.00006 0.00011 0.00005 -0.98973 D20 1.09139 0.00023 -0.00007 0.00015 0.00008 1.09148 D21 -3.08992 0.00023 -0.00005 0.00011 0.00006 -3.08986 D22 -3.09658 -0.00012 -0.00004 0.00003 -0.00001 -3.09659 D23 -1.01541 -0.00012 -0.00005 0.00007 0.00002 -1.01539 D24 1.08646 -0.00012 -0.00004 0.00004 -0.00000 1.08646 D25 1.08691 -0.00011 -0.00005 0.00015 0.00010 1.08702 D26 -3.11510 -0.00010 -0.00006 0.00019 0.00014 -3.11496 D27 -1.01323 -0.00011 -0.00004 0.00016 0.00012 -1.01311 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000337 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-4.836338D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5387 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0921 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0936 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5239 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5309 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0949 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9915 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0866 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0884 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0924 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0945 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.3928 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.9585 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.8512 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.7355 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.7449 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9992 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.5921 -DE/DX = -0.0003 ! ! A8 A(1,2,5) 110.1911 -DE/DX = 0.001 ! ! A9 A(1,2,12) 108.6879 -DE/DX = -0.0008 ! ! A10 A(3,2,5) 113.4659 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.1222 -DE/DX = 0.0 ! ! A12 A(5,2,12) 108.6674 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.5535 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.0745 -DE/DX = -0.0005 ! ! A15 A(2,3,14) 111.6548 -DE/DX = 0.0005 ! ! A16 A(4,3,13) 104.5004 -DE/DX = -0.0008 ! ! A17 A(4,3,14) 103.9785 -DE/DX = 0.0009 ! ! A18 A(13,3,14) 109.5345 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.272 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.8725 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.7434 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.7419 -DE/DX = 0.0 ! ! A23 A(9,5,11) 108.1577 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9127 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -175.9733 -DE/DX = 0.0003 ! ! D2 D(6,1,2,5) 59.8537 -DE/DX = -0.0001 ! ! D3 D(6,1,2,12) -59.1196 -DE/DX = -0.0002 ! ! D4 D(7,1,2,3) -55.9536 -DE/DX = 0.0003 ! ! D5 D(7,1,2,5) 179.8734 -DE/DX = -0.0001 ! ! D6 D(7,1,2,12) 60.9 -DE/DX = -0.0002 ! ! D7 D(8,1,2,3) 64.7162 -DE/DX = 0.0003 ! ! D8 D(8,1,2,5) -59.4568 -DE/DX = -0.0001 ! ! D9 D(8,1,2,12) -178.4301 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) -176.4001 -DE/DX = -0.0024 ! ! D11 D(1,2,3,13) 64.7624 -DE/DX = -0.0009 ! ! D12 D(1,2,3,14) -58.5523 -DE/DX = -0.0009 ! ! D13 D(5,2,3,4) -54.2343 -DE/DX = -0.0014 ! ! D14 D(5,2,3,13) -173.0718 -DE/DX = 0.0001 ! ! D15 D(5,2,3,14) 63.6135 -DE/DX = 0.0001 ! ! D16 D(12,2,3,4) 66.3774 -DE/DX = -0.0014 ! ! D17 D(12,2,3,13) -52.4601 -DE/DX = 0.0001 ! ! D18 D(12,2,3,14) -175.7748 -DE/DX = 0.0001 ! ! D19 D(1,2,5,9) -56.7103 -DE/DX = 0.0002 ! ! D20 D(1,2,5,10) 62.5322 -DE/DX = 0.0002 ! ! D21 D(1,2,5,11) -177.0394 -DE/DX = 0.0002 ! ! D22 D(3,2,5,9) -177.421 -DE/DX = -0.0001 ! ! D23 D(3,2,5,10) -58.1785 -DE/DX = -0.0001 ! ! D24 D(3,2,5,11) 62.2498 -DE/DX = -0.0001 ! ! D25 D(12,2,5,9) 62.2756 -DE/DX = -0.0001 ! ! D26 D(12,2,5,10) -178.4819 -DE/DX = -0.0001 ! ! D27 D(12,2,5,11) -58.0536 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00807756 RMS(Int)= 0.00622756 Iteration 2 RMS(Cart)= 0.00007351 RMS(Int)= 0.00622732 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00622732 Iteration 1 RMS(Cart)= 0.00507156 RMS(Int)= 0.00391439 Iteration 2 RMS(Cart)= 0.00318573 RMS(Int)= 0.00434730 Iteration 3 RMS(Cart)= 0.00200151 RMS(Int)= 0.00498088 Iteration 4 RMS(Cart)= 0.00125763 RMS(Int)= 0.00547454 Iteration 5 RMS(Cart)= 0.00079028 RMS(Int)= 0.00581257 Iteration 6 RMS(Cart)= 0.00049662 RMS(Int)= 0.00603405 Iteration 7 RMS(Cart)= 0.00031209 RMS(Int)= 0.00617639 Iteration 8 RMS(Cart)= 0.00019613 RMS(Int)= 0.00626701 Iteration 9 RMS(Cart)= 0.00012326 RMS(Int)= 0.00632439 Iteration 10 RMS(Cart)= 0.00007746 RMS(Int)= 0.00636062 Iteration 11 RMS(Cart)= 0.00004868 RMS(Int)= 0.00638345 Iteration 12 RMS(Cart)= 0.00003059 RMS(Int)= 0.00639783 Iteration 13 RMS(Cart)= 0.00001923 RMS(Int)= 0.00640687 Iteration 14 RMS(Cart)= 0.00001208 RMS(Int)= 0.00641256 Iteration 15 RMS(Cart)= 0.00000759 RMS(Int)= 0.00641614 Iteration 16 RMS(Cart)= 0.00000477 RMS(Int)= 0.00641839 Iteration 17 RMS(Cart)= 0.00000300 RMS(Int)= 0.00641980 Iteration 18 RMS(Cart)= 0.00000188 RMS(Int)= 0.00642069 Iteration 19 RMS(Cart)= 0.00000118 RMS(Int)= 0.00642125 Iteration 20 RMS(Cart)= 0.00000074 RMS(Int)= 0.00642160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101050 -0.627013 -0.072244 2 6 0 0.122078 0.097001 1.267080 3 6 0 1.581850 -0.086917 1.663916 4 35 0 2.035921 0.582540 3.483882 5 6 0 -0.865619 -0.458717 2.296299 6 1 0 -1.121969 -0.467438 -0.425726 7 1 0 0.580000 -0.269136 -0.848772 8 1 0 0.048831 -1.704661 0.038130 9 1 0 -1.890937 -0.343241 1.937645 10 1 0 -0.690594 -1.525287 2.468403 11 1 0 -0.781264 0.053624 3.254386 12 1 0 -0.064894 1.168902 1.145384 13 1 0 2.268638 0.412307 0.985799 14 1 0 1.837119 -1.143057 1.727931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538756 0.000000 3 C 2.477520 1.523889 0.000000 4 Br 4.321538 2.968628 1.991639 0.000000 5 C 2.494571 1.530901 2.555043 3.303559 0.000000 6 H 1.092103 2.175278 3.438319 5.134175 2.734083 7 H 1.093115 2.195581 2.711182 4.649402 3.466587 8 H 1.093604 2.182124 2.758699 4.588357 2.736406 9 H 2.706266 2.166956 3.492976 4.320664 1.092358 10 H 2.758504 2.176104 2.807153 3.592773 1.094452 11 H 3.463008 2.183413 2.851956 2.875578 1.089743 12 H 2.170077 1.094870 2.134881 3.197783 2.148234 13 H 2.795544 2.187752 1.086622 2.514668 3.507087 14 H 2.695075 2.165986 1.088436 2.469933 2.845374 6 7 8 9 10 6 H 0.000000 7 H 1.764934 0.000000 8 H 1.765405 1.769030 0.000000 9 H 2.488425 3.724935 3.037156 0.000000 10 H 3.111448 3.767754 2.546596 1.766284 0.000000 11 H 3.732400 4.335103 3.758314 1.767112 1.766055 12 H 2.502679 2.541751 3.081607 2.499738 3.066029 13 H 3.776582 2.584862 3.210479 4.333467 3.835289 14 H 3.721680 2.997246 2.523648 3.818650 2.661529 11 12 13 14 11 H 0.000000 12 H 2.490967 0.000000 13 H 3.817990 2.458307 0.000000 14 H 3.258534 3.049945 1.776549 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.6657598 1.3895116 1.2298052 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.3908017671 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.20D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.013307 0.023468 0.007165 Rot= 0.999975 -0.005507 0.002839 0.003262 Ang= -0.80 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) = -2732.04878302 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002350402 0.004254030 -0.002913303 2 6 -0.002040302 -0.003323628 0.001774325 3 6 -0.001621297 -0.006291871 0.002337934 4 35 0.001098556 0.003375712 -0.001404814 5 6 0.000229557 0.001163264 0.002258422 6 1 0.000138519 0.000120808 0.000029153 7 1 -0.000006589 -0.000214302 -0.000441667 8 1 0.000100216 0.000277033 0.000315655 9 1 0.000141897 0.000067358 -0.000098348 10 1 0.000076462 0.000105596 0.000004235 11 1 -0.000321715 -0.000200416 0.000181797 12 1 -0.000495249 -0.000387280 -0.001422363 13 1 -0.000221856 0.001151857 0.000813743 14 1 0.000571400 -0.000098161 -0.001434770 ------------------------------------------------------------------- Cartesian Forces: Max 0.006291871 RMS 0.001737347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005426734 RMS 0.001256122 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 53 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00243 0.00319 0.01634 0.03919 0.04167 Eigenvalues --- 0.04367 0.04516 0.04756 0.04884 0.04946 Eigenvalues --- 0.05116 0.11189 0.12068 0.12706 0.12923 Eigenvalues --- 0.13382 0.14155 0.14677 0.15408 0.17028 Eigenvalues --- 0.17522 0.18232 0.21050 0.28097 0.28375 Eigenvalues --- 0.30835 0.33368 0.33806 0.33879 0.33970 Eigenvalues --- 0.34158 0.34502 0.34584 0.34725 0.35115 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.04316412D-04 EMin= 2.42815015D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02151168 RMS(Int)= 0.00035766 Iteration 2 RMS(Cart)= 0.00034648 RMS(Int)= 0.00005732 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005732 Iteration 1 RMS(Cart)= 0.00000431 RMS(Int)= 0.00000333 Iteration 2 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000370 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000424 Iteration 4 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000466 Iteration 5 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90783 0.00016 0.00000 0.00028 0.00028 2.90810 R2 2.06378 -0.00012 0.00000 -0.00022 -0.00022 2.06356 R3 2.06569 0.00024 0.00000 0.00035 0.00035 2.06604 R4 2.06661 -0.00023 0.00000 -0.00017 -0.00017 2.06644 R5 2.87973 0.00014 0.00000 0.00142 0.00142 2.88115 R6 2.89298 0.00108 0.00000 0.00071 0.00071 2.89369 R7 2.06900 -0.00014 0.00000 -0.00020 -0.00020 2.06880 R8 3.76365 0.00010 0.00000 -0.00024 -0.00024 3.76341 R9 2.05342 -0.00012 0.00000 -0.00002 -0.00002 2.05340 R10 2.05685 0.00014 0.00000 -0.00003 -0.00003 2.05681 R11 2.06426 -0.00009 0.00000 0.00004 0.00004 2.06430 R12 2.06821 -0.00009 0.00000 -0.00023 -0.00023 2.06799 R13 2.05932 0.00004 0.00000 -0.00025 -0.00025 2.05906 A1 1.92679 -0.00010 0.00000 0.00084 0.00084 1.92763 A2 1.95403 0.00073 0.00000 0.00099 0.00099 1.95502 A3 1.93471 -0.00063 0.00000 -0.00160 -0.00160 1.93311 A4 1.88038 -0.00023 0.00000 -0.00028 -0.00028 1.88010 A5 1.88049 0.00029 0.00000 0.00102 0.00103 1.88152 A6 1.88486 -0.00006 0.00000 -0.00097 -0.00097 1.88389 A7 1.88470 -0.00194 0.00000 -0.00903 -0.00916 1.87554 A8 1.89738 0.00423 0.00000 0.02151 0.02154 1.91892 A9 1.91680 -0.00212 0.00000 -0.01647 -0.01650 1.90030 A10 1.98138 -0.00086 0.00000 0.00264 0.00265 1.98403 A11 1.88671 0.00114 0.00000 0.00113 0.00101 1.88772 A12 1.89646 -0.00058 0.00000 -0.00085 -0.00076 1.89570 A13 1.99961 0.00067 0.00000 0.00614 0.00597 2.00558 A14 1.96870 -0.00152 0.00000 -0.01286 -0.01288 1.95582 A15 1.93594 0.00132 0.00000 0.01022 0.01011 1.94606 A16 1.84600 -0.00221 0.00000 -0.01954 -0.01962 1.82638 A17 1.79153 0.00191 0.00000 0.01860 0.01836 1.80989 A18 1.91162 -0.00001 0.00000 -0.00103 -0.00099 1.91064 A19 1.92460 -0.00033 0.00000 -0.00170 -0.00170 1.92290 A20 1.93510 -0.00015 0.00000 0.00071 0.00071 1.93581 A21 1.95031 0.00067 0.00000 0.00110 0.00110 1.95141 A22 1.88048 0.00015 0.00000 0.00045 0.00045 1.88093 A23 1.88769 -0.00015 0.00000 0.00019 0.00019 1.88789 A24 1.88340 -0.00021 0.00000 -0.00077 -0.00078 1.88263 D1 -3.07973 0.00036 0.00000 0.01694 0.01688 -3.06285 D2 1.04667 0.00003 0.00000 0.00612 0.00610 1.05276 D3 -1.02613 -0.00056 0.00000 0.00393 0.00402 -1.02211 D4 -0.98490 0.00049 0.00000 0.01782 0.01776 -0.96714 D5 3.14149 0.00015 0.00000 0.00700 0.00697 -3.13472 D6 1.06870 -0.00044 0.00000 0.00481 0.00490 1.07360 D7 1.12107 0.00047 0.00000 0.01615 0.01609 1.13715 D8 -1.03573 0.00014 0.00000 0.00533 0.00530 -1.03042 D9 -3.10852 -0.00045 0.00000 0.00314 0.00323 -3.10529 D10 -3.01593 -0.00543 0.00000 0.00000 0.00000 -3.01593 D11 1.15395 -0.00178 0.00000 0.03161 0.03160 1.18555 D12 -0.99786 -0.00165 0.00000 0.03469 0.03478 -0.96308 D13 -0.91089 -0.00199 0.00000 0.02251 0.02247 -0.88842 D14 -3.02419 0.00165 0.00000 0.05413 0.05406 -2.97013 D15 1.10718 0.00178 0.00000 0.05720 0.05725 1.16443 D16 1.19439 -0.00247 0.00000 0.02391 0.02391 1.21830 D17 -0.91891 0.00118 0.00000 0.05552 0.05551 -0.86341 D18 -3.07073 0.00131 0.00000 0.05860 0.05869 -3.01204 D19 -0.99565 0.00020 0.00000 0.01495 0.01497 -0.98068 D20 1.08556 0.00008 0.00000 0.01488 0.01489 1.10045 D21 -3.09578 0.00016 0.00000 0.01513 0.01514 -3.08064 D22 -3.09353 0.00025 0.00000 0.00962 0.00958 -3.08395 D23 -1.01232 0.00013 0.00000 0.00955 0.00950 -1.00281 D24 1.08953 0.00022 0.00000 0.00980 0.00976 1.09929 D25 1.08989 -0.00024 0.00000 0.00709 0.00712 1.09701 D26 -3.11209 -0.00035 0.00000 0.00701 0.00705 -3.10505 D27 -1.01024 -0.00027 0.00000 0.00726 0.00730 -1.00295 Item Value Threshold Converged? Maximum Force 0.002006 0.000450 NO RMS Force 0.000587 0.000300 NO Maximum Displacement 0.080854 0.001800 NO RMS Displacement 0.021475 0.001200 NO Predicted change in Energy=-2.059304D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094542 -0.629652 -0.075572 2 6 0 0.115128 0.086937 1.270074 3 6 0 1.577133 -0.095136 1.662400 4 35 0 2.043753 0.556077 3.485668 5 6 0 -0.872086 -0.452865 2.308740 6 1 0 -1.109245 -0.462382 -0.442766 7 1 0 0.599505 -0.273973 -0.841794 8 1 0 0.048009 -1.708345 0.033403 9 1 0 -1.896786 -0.346619 1.945430 10 1 0 -0.694476 -1.515389 2.501252 11 1 0 -0.791368 0.076830 3.257504 12 1 0 -0.070929 1.157189 1.134240 13 1 0 2.247962 0.443199 0.998390 14 1 0 1.856050 -1.146964 1.685145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538903 0.000000 3 C 2.469969 1.524641 0.000000 4 Br 4.319802 2.974651 1.991512 0.000000 5 C 2.514115 1.531276 2.558202 3.302309 0.000000 6 H 1.091986 2.175928 3.432670 5.139188 2.761725 7 H 1.093300 2.196557 2.694203 4.637000 3.481874 8 H 1.093515 2.181030 2.755774 4.585710 2.756803 9 H 2.722616 2.166073 3.494490 4.326089 1.092379 10 H 2.790067 2.176857 2.807311 3.571827 1.094332 11 H 3.477654 2.184426 2.860721 2.884380 1.089608 12 H 2.158009 1.094764 2.136207 3.219073 2.147925 13 H 2.791366 2.179384 1.086612 2.498198 3.500664 14 H 2.678161 2.173846 1.088418 2.485451 2.883292 6 7 8 9 10 6 H 0.000000 7 H 1.764808 0.000000 8 H 1.765898 1.768486 0.000000 9 H 2.517360 3.742374 3.048338 0.000000 10 H 3.154061 3.793608 2.584336 1.766497 0.000000 11 H 3.752839 4.343022 3.779713 1.767144 1.765351 12 H 2.487581 2.530300 3.072014 2.500644 3.065976 13 H 3.764020 2.572552 3.224924 4.324306 3.840911 14 H 3.713440 2.954056 2.512452 3.846047 2.703137 11 12 13 14 11 H 0.000000 12 H 2.488867 0.000000 13 H 3.804648 2.430122 0.000000 14 H 3.313428 3.053829 1.775907 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5987165 1.3912685 1.2287830 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.2182410894 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.27D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.001012 0.001396 0.004648 Rot= 0.999994 -0.001824 -0.000583 0.002830 Ang= -0.39 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04898847 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000875240 0.002440351 -0.001465775 2 6 -0.000774571 -0.002086012 0.001488503 3 6 -0.000433945 -0.002663615 0.000874929 4 35 0.000499036 0.002156208 -0.000881007 5 6 0.000023813 0.000055405 0.000030275 6 1 -0.000039656 0.000029648 -0.000003510 7 1 -0.000043423 0.000032826 0.000025586 8 1 -0.000065478 0.000012239 0.000035746 9 1 -0.000011985 -0.000016627 0.000001077 10 1 -0.000007239 -0.000021098 -0.000024795 11 1 0.000020594 0.000012053 -0.000029418 12 1 -0.000067865 0.000012909 -0.000096702 13 1 0.000037365 0.000019206 0.000061029 14 1 -0.000011886 0.000016506 -0.000015938 ------------------------------------------------------------------- Cartesian Forces: Max 0.002663615 RMS 0.000842327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003035241 RMS 0.000623061 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 53 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.05D-04 DEPred=-2.06D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 1.0163D+00 4.2437D-01 Trust test= 9.98D-01 RLast= 1.41D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00319 0.01638 0.03915 0.04174 Eigenvalues --- 0.04360 0.04524 0.04756 0.04898 0.04944 Eigenvalues --- 0.05109 0.11177 0.12067 0.12713 0.12922 Eigenvalues --- 0.13296 0.14168 0.14671 0.15399 0.17029 Eigenvalues --- 0.17482 0.18235 0.21095 0.28115 0.28433 Eigenvalues --- 0.30832 0.33368 0.33813 0.33880 0.33971 Eigenvalues --- 0.34159 0.34503 0.34589 0.34733 0.35116 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.77966609D-07 EMin= 2.43020934D-03 Quartic linear search produced a step of 0.01995. Iteration 1 RMS(Cart)= 0.00132572 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90810 -0.00004 0.00001 -0.00000 0.00000 2.90811 R2 2.06356 0.00004 -0.00000 0.00015 0.00014 2.06370 R3 2.06604 -0.00003 0.00001 -0.00015 -0.00014 2.06590 R4 2.06644 -0.00002 -0.00000 -0.00004 -0.00005 2.06640 R5 2.88115 0.00015 0.00003 0.00055 0.00058 2.88173 R6 2.89369 -0.00004 0.00001 -0.00027 -0.00025 2.89344 R7 2.06880 0.00004 -0.00000 0.00009 0.00008 2.06889 R8 3.76341 0.00002 -0.00000 0.00033 0.00032 3.76373 R9 2.05340 -0.00000 -0.00000 -0.00005 -0.00005 2.05335 R10 2.05681 -0.00002 -0.00000 -0.00010 -0.00010 2.05671 R11 2.06430 0.00001 0.00000 0.00005 0.00005 2.06435 R12 2.06799 0.00002 -0.00000 0.00005 0.00004 2.06803 R13 2.05906 -0.00002 -0.00001 -0.00008 -0.00009 2.05897 A1 1.92763 -0.00004 0.00002 -0.00052 -0.00050 1.92713 A2 1.95502 -0.00001 0.00002 -0.00008 -0.00006 1.95497 A3 1.93311 -0.00002 -0.00003 0.00014 0.00011 1.93321 A4 1.88010 0.00001 -0.00001 -0.00012 -0.00012 1.87997 A5 1.88152 0.00001 0.00002 -0.00017 -0.00015 1.88137 A6 1.88389 0.00005 -0.00002 0.00076 0.00074 1.88463 A7 1.87554 -0.00035 -0.00018 0.00012 -0.00006 1.87548 A8 1.91892 0.00129 0.00043 0.00006 0.00049 1.91941 A9 1.90030 -0.00100 -0.00033 -0.00070 -0.00103 1.89927 A10 1.98403 -0.00007 0.00005 0.00003 0.00008 1.98411 A11 1.88772 0.00006 0.00002 0.00030 0.00031 1.88803 A12 1.89570 0.00001 -0.00002 0.00014 0.00013 1.89583 A13 2.00558 -0.00006 0.00012 -0.00050 -0.00039 2.00519 A14 1.95582 -0.00053 -0.00026 0.00064 0.00038 1.95621 A15 1.94606 0.00060 0.00020 -0.00010 0.00009 1.94615 A16 1.82638 -0.00110 -0.00039 -0.00028 -0.00068 1.82570 A17 1.80989 0.00113 0.00037 -0.00004 0.00032 1.81022 A18 1.91064 -0.00001 -0.00002 0.00025 0.00024 1.91087 A19 1.92290 0.00003 -0.00003 0.00018 0.00015 1.92305 A20 1.93581 -0.00001 0.00001 -0.00011 -0.00009 1.93572 A21 1.95141 -0.00004 0.00002 -0.00031 -0.00028 1.95113 A22 1.88093 -0.00001 0.00001 -0.00025 -0.00024 1.88069 A23 1.88789 0.00001 0.00000 0.00019 0.00019 1.88808 A24 1.88263 0.00003 -0.00002 0.00030 0.00029 1.88292 D1 -3.06285 0.00039 0.00034 0.00298 0.00331 -3.05953 D2 1.05276 -0.00010 0.00012 0.00282 0.00294 1.05571 D3 -1.02211 -0.00027 0.00008 0.00303 0.00311 -1.01899 D4 -0.96714 0.00036 0.00035 0.00242 0.00278 -0.96437 D5 -3.13472 -0.00012 0.00014 0.00227 0.00240 -3.13231 D6 1.07360 -0.00029 0.00010 0.00247 0.00257 1.07617 D7 1.13715 0.00041 0.00032 0.00344 0.00376 1.14091 D8 -1.03042 -0.00007 0.00011 0.00328 0.00339 -1.02704 D9 -3.10529 -0.00024 0.00006 0.00349 0.00355 -3.10174 D10 -3.01593 -0.00304 0.00000 0.00000 0.00000 -3.01593 D11 1.18555 -0.00113 0.00063 0.00025 0.00088 1.18643 D12 -0.96308 -0.00117 0.00069 -0.00047 0.00022 -0.96286 D13 -0.88842 -0.00170 0.00045 0.00019 0.00064 -0.88779 D14 -2.97013 0.00020 0.00108 0.00044 0.00152 -2.96861 D15 1.16443 0.00016 0.00114 -0.00028 0.00086 1.16528 D16 1.21830 -0.00170 0.00048 0.00060 0.00108 1.21937 D17 -0.86341 0.00020 0.00111 0.00085 0.00196 -0.86145 D18 -3.01204 0.00016 0.00117 0.00012 0.00130 -3.01074 D19 -0.98068 0.00030 0.00030 -0.00006 0.00023 -0.98045 D20 1.10045 0.00029 0.00030 -0.00033 -0.00003 1.10042 D21 -3.08064 0.00029 0.00030 -0.00022 0.00008 -3.08056 D22 -3.08395 -0.00013 0.00019 -0.00029 -0.00010 -3.08405 D23 -1.00281 -0.00014 0.00019 -0.00055 -0.00036 -1.00318 D24 1.09929 -0.00014 0.00019 -0.00045 -0.00025 1.09903 D25 1.09701 -0.00016 0.00014 -0.00079 -0.00064 1.09636 D26 -3.10505 -0.00017 0.00014 -0.00105 -0.00091 -3.10596 D27 -1.00295 -0.00016 0.00015 -0.00094 -0.00080 -1.00374 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.006036 0.001800 NO RMS Displacement 0.001326 0.001200 NO Predicted change in Energy=-4.513806D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094535 -0.629830 -0.075700 2 6 0 0.114913 0.086533 1.270102 3 6 0 1.577360 -0.094980 1.662228 4 35 0 2.043265 0.556251 3.485858 5 6 0 -0.871899 -0.453136 2.309021 6 1 0 -1.108488 -0.459894 -0.443968 7 1 0 0.601079 -0.275569 -0.841050 8 1 0 0.044815 -1.708876 0.033676 9 1 0 -1.896774 -0.347271 1.946009 10 1 0 -0.694122 -1.515656 2.501539 11 1 0 -0.790781 0.076895 3.257510 12 1 0 -0.071734 1.156619 1.133415 13 1 0 2.248084 0.444414 0.999014 14 1 0 1.856926 -1.146592 1.684463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538905 0.000000 3 C 2.470160 1.524946 0.000000 4 Br 4.319916 2.974685 1.991682 0.000000 5 C 2.514441 1.531142 2.558415 3.301816 0.000000 6 H 1.092062 2.175622 3.432638 5.139030 2.763146 7 H 1.093225 2.196460 2.692979 4.636158 3.481974 8 H 1.093490 2.181090 2.757813 4.587174 2.755802 9 H 2.723089 2.166084 3.494823 4.325667 1.092408 10 H 2.790403 2.176690 2.807559 3.571410 1.094356 11 H 3.477716 2.184071 2.860517 2.883356 1.089561 12 H 2.157286 1.094809 2.136740 3.219885 2.147936 13 H 2.792289 2.179905 1.086587 2.497770 3.500859 14 H 2.678323 2.174143 1.088365 2.485844 2.883997 6 7 8 9 10 6 H 0.000000 7 H 1.764729 0.000000 8 H 1.765844 1.768882 0.000000 9 H 2.519141 3.743275 3.046432 0.000000 10 H 3.156318 3.793186 2.583352 1.766383 0.000000 11 H 3.753668 4.342775 3.778929 1.767250 1.765518 12 H 2.485178 2.530287 3.071494 2.500553 3.065972 13 H 3.763847 2.572321 3.228457 4.324745 3.841358 14 H 3.714223 2.951957 2.514956 3.846762 2.704009 11 12 13 14 11 H 0.000000 12 H 2.488898 0.000000 13 H 3.804021 2.430403 0.000000 14 H 3.313872 3.054205 1.775992 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5978555 1.3913220 1.2287921 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.2134421954 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.27D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000048 -0.000253 0.000019 Rot= 1.000000 0.000003 0.000039 -0.000069 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04898893 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000705466 0.002422519 -0.001390637 2 6 -0.000600351 -0.002015902 0.001358319 3 6 -0.000580621 -0.002533650 0.000938359 4 35 0.000507896 0.002116880 -0.000886044 5 6 -0.000000533 -0.000003836 -0.000016084 6 1 -0.000007439 0.000002068 -0.000007935 7 1 -0.000006570 0.000008323 -0.000002107 8 1 -0.000009468 0.000007104 0.000003785 9 1 0.000004799 0.000003747 0.000002561 10 1 0.000000251 -0.000001992 0.000001650 11 1 -0.000002434 0.000000483 0.000001634 12 1 -0.000010080 0.000008149 -0.000006270 13 1 0.000004085 -0.000004025 0.000004457 14 1 -0.000005001 -0.000009870 -0.000001688 ------------------------------------------------------------------- Cartesian Forces: Max 0.002533650 RMS 0.000812577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002982535 RMS 0.000611385 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 53 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.61D-07 DEPred=-4.51D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.02D-02 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00242 0.00318 0.01669 0.03896 0.04170 Eigenvalues --- 0.04341 0.04544 0.04747 0.04843 0.04944 Eigenvalues --- 0.05008 0.11178 0.12055 0.12733 0.12920 Eigenvalues --- 0.13295 0.14098 0.14606 0.15306 0.17021 Eigenvalues --- 0.17448 0.18255 0.21880 0.28117 0.28216 Eigenvalues --- 0.30845 0.33365 0.33654 0.33872 0.33974 Eigenvalues --- 0.34174 0.34503 0.34587 0.34774 0.35133 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.39210467D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01761 -0.01761 Iteration 1 RMS(Cart)= 0.00009374 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90811 -0.00001 0.00000 0.00000 0.00000 2.90811 R2 2.06370 0.00001 0.00000 0.00003 0.00003 2.06373 R3 2.06590 -0.00000 -0.00000 0.00000 0.00000 2.06590 R4 2.06640 -0.00001 -0.00000 -0.00003 -0.00003 2.06637 R5 2.88173 -0.00001 0.00001 -0.00005 -0.00004 2.88169 R6 2.89344 -0.00001 -0.00000 -0.00003 -0.00003 2.89340 R7 2.06889 0.00001 0.00000 0.00003 0.00003 2.06892 R8 3.76373 -0.00000 0.00001 -0.00001 -0.00000 3.76373 R9 2.05335 -0.00000 -0.00000 -0.00001 -0.00001 2.05334 R10 2.05671 0.00001 -0.00000 0.00002 0.00002 2.05674 R11 2.06435 -0.00001 0.00000 -0.00001 -0.00001 2.06434 R12 2.06803 0.00000 0.00000 0.00000 0.00001 2.06804 R13 2.05897 0.00000 -0.00000 0.00001 0.00001 2.05898 A1 1.92713 0.00001 -0.00001 0.00002 0.00001 1.92714 A2 1.95497 -0.00000 -0.00000 0.00001 0.00001 1.95497 A3 1.93321 -0.00000 0.00000 -0.00002 -0.00001 1.93320 A4 1.87997 -0.00001 -0.00000 -0.00008 -0.00008 1.87989 A5 1.88137 -0.00000 -0.00000 -0.00002 -0.00003 1.88134 A6 1.88463 0.00001 0.00001 0.00009 0.00010 1.88473 A7 1.87548 -0.00034 -0.00000 -0.00010 -0.00010 1.87538 A8 1.91941 0.00123 0.00001 -0.00005 -0.00004 1.91937 A9 1.89927 -0.00094 -0.00002 -0.00001 -0.00003 1.89924 A10 1.98411 -0.00004 0.00000 0.00004 0.00004 1.98415 A11 1.88803 0.00002 0.00001 0.00012 0.00013 1.88816 A12 1.89583 0.00001 0.00000 -0.00000 0.00000 1.89583 A13 2.00519 0.00001 -0.00001 0.00009 0.00009 2.00528 A14 1.95621 -0.00060 0.00001 0.00005 0.00006 1.95627 A15 1.94615 0.00060 0.00000 -0.00010 -0.00010 1.94605 A16 1.82570 -0.00107 -0.00001 -0.00003 -0.00004 1.82566 A17 1.81022 0.00108 0.00001 -0.00001 -0.00000 1.81021 A18 1.91087 0.00000 0.00000 -0.00001 -0.00001 1.91086 A19 1.92305 -0.00000 0.00000 -0.00002 -0.00002 1.92303 A20 1.93572 0.00000 -0.00000 0.00002 0.00002 1.93574 A21 1.95113 0.00000 -0.00000 0.00002 0.00002 1.95115 A22 1.88069 0.00000 -0.00000 0.00003 0.00002 1.88071 A23 1.88808 -0.00000 0.00000 -0.00004 -0.00004 1.88804 A24 1.88292 -0.00000 0.00001 -0.00001 -0.00001 1.88291 D1 -3.05953 0.00038 0.00006 -0.00001 0.00004 -3.05949 D2 1.05571 -0.00011 0.00005 0.00003 0.00008 1.05579 D3 -1.01899 -0.00027 0.00005 0.00007 0.00012 -1.01887 D4 -0.96437 0.00038 0.00005 -0.00009 -0.00004 -0.96441 D5 -3.13231 -0.00011 0.00004 -0.00004 -0.00000 -3.13232 D6 1.07617 -0.00028 0.00005 -0.00001 0.00004 1.07621 D7 1.14091 0.00039 0.00007 0.00001 0.00008 1.14099 D8 -1.02704 -0.00011 0.00006 0.00006 0.00012 -1.02692 D9 -3.10174 -0.00027 0.00006 0.00009 0.00016 -3.10158 D10 -3.01593 -0.00298 0.00000 0.00000 -0.00000 -3.01593 D11 1.18643 -0.00113 0.00002 -0.00008 -0.00006 1.18637 D12 -0.96286 -0.00113 0.00000 -0.00002 -0.00002 -0.96288 D13 -0.88779 -0.00170 0.00001 -0.00011 -0.00009 -0.88788 D14 -2.96861 0.00016 0.00003 -0.00018 -0.00015 -2.96876 D15 1.16528 0.00015 0.00002 -0.00013 -0.00011 1.16517 D16 1.21937 -0.00170 0.00002 0.00000 0.00002 1.21940 D17 -0.86145 0.00015 0.00003 -0.00007 -0.00004 -0.86149 D18 -3.01074 0.00015 0.00002 -0.00002 0.00000 -3.01074 D19 -0.98045 0.00028 0.00000 -0.00010 -0.00010 -0.98055 D20 1.10042 0.00028 -0.00000 -0.00006 -0.00006 1.10035 D21 -3.08056 0.00028 0.00000 -0.00005 -0.00005 -3.08060 D22 -3.08405 -0.00014 -0.00000 0.00003 0.00003 -3.08402 D23 -1.00318 -0.00014 -0.00001 0.00007 0.00006 -1.00312 D24 1.09903 -0.00014 -0.00000 0.00008 0.00008 1.09911 D25 1.09636 -0.00014 -0.00001 -0.00014 -0.00015 1.09621 D26 -3.10596 -0.00014 -0.00002 -0.00011 -0.00012 -3.10608 D27 -1.00374 -0.00014 -0.00001 -0.00009 -0.00011 -1.00385 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000412 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-9.874232D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5389 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0921 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5249 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5311 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0948 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9917 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0866 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0884 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0924 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0944 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0896 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.4163 -DE/DX = 0.0 ! ! A2 A(2,1,7) 112.0113 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.7649 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.7145 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.7946 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9815 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.457 -DE/DX = -0.0003 ! ! A8 A(1,2,5) 109.9741 -DE/DX = 0.0012 ! ! A9 A(1,2,12) 108.8204 -DE/DX = -0.0009 ! ! A10 A(3,2,5) 113.6814 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.1763 -DE/DX = 0.0 ! ! A12 A(5,2,12) 108.6231 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.8891 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.0824 -DE/DX = -0.0006 ! ! A15 A(2,3,14) 111.5063 -DE/DX = 0.0006 ! ! A16 A(4,3,13) 104.6049 -DE/DX = -0.0011 ! ! A17 A(4,3,14) 103.7178 -DE/DX = 0.0011 ! ! A18 A(13,3,14) 109.485 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.1828 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.9084 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.7915 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.7555 -DE/DX = 0.0 ! ! A23 A(9,5,11) 108.1788 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.8831 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -175.2982 -DE/DX = 0.0004 ! ! D2 D(6,1,2,5) 60.4875 -DE/DX = -0.0001 ! ! D3 D(6,1,2,12) -58.3841 -DE/DX = -0.0003 ! ! D4 D(7,1,2,3) -55.2541 -DE/DX = 0.0004 ! ! D5 D(7,1,2,5) -179.4683 -DE/DX = -0.0001 ! ! D6 D(7,1,2,12) 61.6601 -DE/DX = -0.0003 ! ! D7 D(8,1,2,3) 65.3693 -DE/DX = 0.0004 ! ! D8 D(8,1,2,5) -58.8449 -DE/DX = -0.0001 ! ! D9 D(8,1,2,12) -177.7165 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) -172.8001 -DE/DX = -0.003 ! ! D11 D(1,2,3,13) 67.9775 -DE/DX = -0.0011 ! ! D12 D(1,2,3,14) -55.1678 -DE/DX = -0.0011 ! ! D13 D(5,2,3,4) -50.8665 -DE/DX = -0.0017 ! ! D14 D(5,2,3,13) -170.0888 -DE/DX = 0.0002 ! ! D15 D(5,2,3,14) 66.7659 -DE/DX = 0.0002 ! ! D16 D(12,2,3,4) 69.865 -DE/DX = -0.0017 ! ! D17 D(12,2,3,13) -49.3573 -DE/DX = 0.0002 ! ! D18 D(12,2,3,14) -172.5026 -DE/DX = 0.0001 ! ! D19 D(1,2,5,9) -56.1757 -DE/DX = 0.0003 ! ! D20 D(1,2,5,10) 63.0492 -DE/DX = 0.0003 ! ! D21 D(1,2,5,11) -176.5028 -DE/DX = 0.0003 ! ! D22 D(3,2,5,9) -176.7028 -DE/DX = -0.0001 ! ! D23 D(3,2,5,10) -57.4779 -DE/DX = -0.0001 ! ! D24 D(3,2,5,11) 62.97 -DE/DX = -0.0001 ! ! D25 D(12,2,5,9) 62.8169 -DE/DX = -0.0001 ! ! D26 D(12,2,5,10) -177.9582 -DE/DX = -0.0001 ! ! D27 D(12,2,5,11) -57.5102 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00805452 RMS(Int)= 0.00622488 Iteration 2 RMS(Cart)= 0.00007386 RMS(Int)= 0.00622464 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00622464 Iteration 1 RMS(Cart)= 0.00505325 RMS(Int)= 0.00390935 Iteration 2 RMS(Cart)= 0.00317169 RMS(Int)= 0.00434194 Iteration 3 RMS(Cart)= 0.00199103 RMS(Int)= 0.00497439 Iteration 4 RMS(Cart)= 0.00124999 RMS(Int)= 0.00546665 Iteration 5 RMS(Cart)= 0.00078480 RMS(Int)= 0.00580341 Iteration 6 RMS(Cart)= 0.00049275 RMS(Int)= 0.00602383 Iteration 7 RMS(Cart)= 0.00030939 RMS(Int)= 0.00616537 Iteration 8 RMS(Cart)= 0.00019427 RMS(Int)= 0.00625539 Iteration 9 RMS(Cart)= 0.00012198 RMS(Int)= 0.00631235 Iteration 10 RMS(Cart)= 0.00007659 RMS(Int)= 0.00634828 Iteration 11 RMS(Cart)= 0.00004809 RMS(Int)= 0.00637090 Iteration 12 RMS(Cart)= 0.00003020 RMS(Int)= 0.00638513 Iteration 13 RMS(Cart)= 0.00001896 RMS(Int)= 0.00639408 Iteration 14 RMS(Cart)= 0.00001191 RMS(Int)= 0.00639970 Iteration 15 RMS(Cart)= 0.00000748 RMS(Int)= 0.00640323 Iteration 16 RMS(Cart)= 0.00000469 RMS(Int)= 0.00640545 Iteration 17 RMS(Cart)= 0.00000295 RMS(Int)= 0.00640684 Iteration 18 RMS(Cart)= 0.00000185 RMS(Int)= 0.00640771 Iteration 19 RMS(Cart)= 0.00000116 RMS(Int)= 0.00640826 Iteration 20 RMS(Cart)= 0.00000073 RMS(Int)= 0.00640861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101909 -0.637972 -0.066809 2 6 0 0.121271 0.101885 1.264028 3 6 0 1.583878 -0.075259 1.657477 4 35 0 2.031367 0.508171 3.508604 5 6 0 -0.865940 -0.448215 2.297061 6 1 0 -1.120111 -0.475749 -0.426803 7 1 0 0.584680 -0.296073 -0.845832 8 1 0 0.040174 -1.714783 0.059719 9 1 0 -1.890108 -0.347257 1.930684 10 1 0 -0.682212 -1.510384 2.485916 11 1 0 -0.791677 0.078424 3.248006 12 1 0 -0.069818 1.171936 1.133172 13 1 0 2.264283 0.463593 1.003745 14 1 0 1.854234 -1.129412 1.673148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538936 0.000000 3 C 2.476224 1.524927 0.000000 4 Br 4.318343 2.975174 1.991810 0.000000 5 C 2.491511 1.531128 2.559252 3.282818 0.000000 6 H 1.092084 2.175683 3.437466 5.136861 2.735835 7 H 1.093242 2.196503 2.704387 4.658415 3.464855 8 H 1.093489 2.181105 2.761140 4.560831 2.725974 9 H 2.696692 2.166057 3.495312 4.312720 1.092403 10 H 2.759394 2.176696 2.807322 3.533265 1.094361 11 H 3.460780 2.184078 2.862982 2.867433 1.089569 12 H 2.171808 1.094828 2.136609 3.240099 2.147868 13 H 2.821063 2.188854 1.086590 2.516060 3.507471 14 H 2.663730 2.164863 1.088383 2.466161 2.872741 6 7 8 9 10 6 H 0.000000 7 H 1.764704 0.000000 8 H 1.765834 1.768968 0.000000 9 H 2.483375 3.719709 3.016061 0.000000 10 H 3.121883 3.765649 2.539695 1.766397 0.000000 11 H 3.730844 4.335218 3.751365 1.767227 1.765523 12 H 2.500301 2.549485 3.081809 2.501486 3.065907 13 H 3.792487 2.611340 3.253178 4.333089 3.843859 14 H 3.699162 2.941340 2.497324 3.833821 2.690593 11 12 13 14 11 H 0.000000 12 H 2.487846 0.000000 13 H 3.811031 2.442648 0.000000 14 H 3.307550 3.047909 1.775924 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.6705522 1.3940898 1.2326976 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.5811321496 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.13D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.012360 0.023212 0.006239 Rot= 0.999976 -0.005467 0.002591 0.003455 Ang= -0.80 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) = -2732.04823022 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002449168 0.004698589 -0.003275588 2 6 -0.002161275 -0.003632665 0.002159033 3 6 -0.001609589 -0.006980035 0.002203466 4 35 0.001160398 0.003871963 -0.001352974 5 6 0.000205040 0.001192636 0.002252674 6 1 0.000131597 0.000114122 0.000020643 7 1 -0.000012248 -0.000215918 -0.000431353 8 1 0.000098232 0.000283307 0.000308829 9 1 0.000143268 0.000070049 -0.000091299 10 1 0.000071797 0.000115662 0.000005373 11 1 -0.000317492 -0.000191412 0.000192876 12 1 -0.000504883 -0.000414380 -0.001422927 13 1 -0.000240289 0.001099810 0.000868276 14 1 0.000586276 -0.000011728 -0.001437029 ------------------------------------------------------------------- Cartesian Forces: Max 0.006980035 RMS 0.001888347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006002294 RMS 0.001362181 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 54 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00242 0.00318 0.01667 0.03892 0.04179 Eigenvalues --- 0.04343 0.04544 0.04746 0.04837 0.04941 Eigenvalues --- 0.05006 0.11187 0.12056 0.12752 0.12916 Eigenvalues --- 0.13300 0.14088 0.14608 0.15309 0.17005 Eigenvalues --- 0.17446 0.18237 0.21823 0.28104 0.28212 Eigenvalues --- 0.30833 0.33365 0.33654 0.33872 0.33972 Eigenvalues --- 0.34174 0.34503 0.34587 0.34772 0.35133 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.10413323D-04 EMin= 2.41671552D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02154411 RMS(Int)= 0.00035061 Iteration 2 RMS(Cart)= 0.00034175 RMS(Int)= 0.00005847 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005847 Iteration 1 RMS(Cart)= 0.00000552 RMS(Int)= 0.00000428 Iteration 2 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000475 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000544 Iteration 4 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000598 Iteration 5 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90817 0.00019 0.00000 0.00039 0.00039 2.90856 R2 2.06374 -0.00011 0.00000 0.00022 0.00022 2.06396 R3 2.06593 0.00023 0.00000 0.00021 0.00021 2.06614 R4 2.06639 -0.00023 0.00000 -0.00050 -0.00050 2.06590 R5 2.88169 0.00021 0.00000 0.00166 0.00166 2.88335 R6 2.89341 0.00110 0.00000 0.00025 0.00025 2.89366 R7 2.06892 -0.00015 0.00000 0.00019 0.00019 2.06912 R8 3.76398 0.00014 0.00000 0.00016 0.00016 3.76413 R9 2.05336 -0.00013 0.00000 -0.00014 -0.00014 2.05322 R10 2.05675 0.00014 0.00000 0.00012 0.00012 2.05686 R11 2.06434 -0.00010 0.00000 -0.00004 -0.00004 2.06430 R12 2.06804 -0.00010 0.00000 -0.00017 -0.00017 2.06787 R13 2.05899 0.00005 0.00000 -0.00018 -0.00018 2.05880 A1 1.92715 -0.00009 0.00000 0.00055 0.00055 1.92770 A2 1.95497 0.00072 0.00000 0.00094 0.00094 1.95591 A3 1.93320 -0.00063 0.00000 -0.00158 -0.00158 1.93161 A4 1.87989 -0.00023 0.00000 -0.00122 -0.00122 1.87867 A5 1.88133 0.00028 0.00000 0.00063 0.00063 1.88196 A6 1.88475 -0.00005 0.00000 0.00068 0.00068 1.88543 A7 1.88217 -0.00197 0.00000 -0.00972 -0.00985 1.87232 A8 1.89360 0.00447 0.00000 0.02166 0.02169 1.91529 A9 1.91900 -0.00232 0.00000 -0.01770 -0.01771 1.90128 A10 1.98515 -0.00089 0.00000 0.00298 0.00300 1.98815 A11 1.88786 0.00115 0.00000 0.00266 0.00252 1.89038 A12 1.89574 -0.00058 0.00000 -0.00103 -0.00093 1.89481 A13 2.00561 0.00072 0.00000 0.00720 0.00704 2.01266 A14 1.96899 -0.00163 0.00000 -0.01175 -0.01176 1.95723 A15 1.93315 0.00144 0.00000 0.00921 0.00910 1.94225 A16 1.84752 -0.00241 0.00000 -0.02017 -0.02023 1.82729 A17 1.78699 0.00209 0.00000 0.01828 0.01805 1.80504 A18 1.91074 -0.00002 0.00000 -0.00124 -0.00120 1.90954 A19 1.92304 -0.00032 0.00000 -0.00171 -0.00171 1.92132 A20 1.93574 -0.00014 0.00000 0.00098 0.00098 1.93671 A21 1.95115 0.00066 0.00000 0.00094 0.00094 1.95209 A22 1.88071 0.00015 0.00000 0.00055 0.00055 1.88126 A23 1.88804 -0.00015 0.00000 -0.00011 -0.00011 1.88793 A24 1.88291 -0.00021 0.00000 -0.00065 -0.00065 1.88226 D1 -3.06766 0.00043 0.00000 0.01844 0.01837 -3.04930 D2 1.05801 0.00000 0.00000 0.00760 0.00758 1.06559 D3 -1.01293 -0.00061 0.00000 0.00618 0.00628 -1.00665 D4 -0.97259 0.00056 0.00000 0.01790 0.01783 -0.95476 D5 -3.13010 0.00013 0.00000 0.00706 0.00704 -3.12306 D6 1.08215 -0.00049 0.00000 0.00564 0.00574 1.08789 D7 1.13282 0.00055 0.00000 0.01831 0.01824 1.15106 D8 -1.02469 0.00012 0.00000 0.00748 0.00745 -1.01724 D9 -3.09563 -0.00050 0.00000 0.00606 0.00615 -3.08947 D10 -2.95310 -0.00600 0.00000 0.00000 -0.00000 -2.95310 D11 1.20988 -0.00200 0.00000 0.03105 0.03104 1.24092 D12 -0.93889 -0.00187 0.00000 0.03431 0.03439 -0.90450 D13 -0.85222 -0.00229 0.00000 0.02242 0.02237 -0.82984 D14 -2.97242 0.00171 0.00000 0.05347 0.05341 -2.91901 D15 1.16199 0.00184 0.00000 0.05673 0.05677 1.21876 D16 1.25537 -0.00280 0.00000 0.02491 0.02493 1.28030 D17 -0.86484 0.00120 0.00000 0.05597 0.05597 -0.80887 D18 -3.01361 0.00134 0.00000 0.05923 0.05932 -2.95429 D19 -0.98649 0.00027 0.00000 0.01302 0.01303 -0.97346 D20 1.09441 0.00016 0.00000 0.01322 0.01323 1.10764 D21 -3.08655 0.00024 0.00000 0.01370 0.01371 -3.07284 D22 -3.08093 0.00020 0.00000 0.00823 0.00818 -3.07275 D23 -1.00004 0.00009 0.00000 0.00843 0.00838 -0.99165 D24 1.10220 0.00017 0.00000 0.00891 0.00887 1.11106 D25 1.09909 -0.00027 0.00000 0.00364 0.00368 1.10276 D26 -3.10320 -0.00038 0.00000 0.00384 0.00388 -3.09932 D27 -1.00097 -0.00030 0.00000 0.00432 0.00436 -0.99661 Item Value Threshold Converged? Maximum Force 0.002020 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 0.080605 0.001800 NO RMS Displacement 0.021507 0.001200 NO Predicted change in Energy=-2.088468D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094784 -0.640949 -0.069970 2 6 0 0.114058 0.091812 1.267344 3 6 0 1.579137 -0.083161 1.655938 4 35 0 2.042110 0.481504 3.509165 5 6 0 -0.872556 -0.442521 2.309380 6 1 0 -1.106430 -0.470365 -0.444636 7 1 0 0.604818 -0.300860 -0.838295 8 1 0 0.038331 -1.718750 0.055606 9 1 0 -1.896071 -0.349770 1.939092 10 1 0 -0.687050 -1.500621 2.517807 11 1 0 -0.801405 0.100730 3.251062 12 1 0 -0.077842 1.159821 1.121046 13 1 0 2.243616 0.493144 1.018083 14 1 0 1.872176 -1.131108 1.630494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539143 0.000000 3 C 2.468177 1.525804 0.000000 4 Br 4.316992 2.982449 1.991893 0.000000 5 C 2.511098 1.531261 2.562601 3.284597 0.000000 6 H 1.092200 2.176353 3.431415 5.143141 2.764069 7 H 1.093355 2.197442 2.686613 4.645246 3.480023 8 H 1.093227 2.179950 2.758677 4.558872 2.745537 9 H 2.713992 2.164915 3.496902 4.320348 1.092382 10 H 2.790413 2.177447 2.808490 3.515668 1.094271 11 H 3.475436 2.184786 2.871449 2.880483 1.089472 12 H 2.159069 1.094929 2.139320 3.264570 2.147373 13 H 2.817470 2.181333 1.086517 2.499246 3.500492 14 H 2.645896 2.172186 1.088445 2.481693 2.910084 6 7 8 9 10 6 H 0.000000 7 H 1.764106 0.000000 8 H 1.766122 1.769288 0.000000 9 H 2.514008 3.737742 3.027133 0.000000 10 H 3.164392 3.791012 2.576080 1.766664 0.000000 11 H 3.751983 4.342992 3.771817 1.767062 1.764955 12 H 2.483316 2.537446 3.071617 2.500804 3.065946 13 H 3.780304 2.600430 3.268350 4.323860 3.848775 14 H 3.689830 2.896623 2.487686 3.860752 2.733771 11 12 13 14 11 H 0.000000 12 H 2.486400 0.000000 13 H 3.796359 2.417483 0.000000 14 H 3.360313 3.051305 1.775164 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.6013286 1.3947864 1.2308916 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.3350969957 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.19D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.001038 0.001691 0.005228 Rot= 0.999994 -0.001854 -0.000928 0.002873 Ang= -0.41 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04843780 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000600214 0.003055720 -0.001804881 2 6 -0.000884241 -0.002286068 0.001552533 3 6 -0.000402706 -0.003329640 0.000985913 4 35 0.000446550 0.002589859 -0.000931372 5 6 0.000009644 0.000058124 0.000142021 6 1 0.000039149 -0.000010384 0.000061171 7 1 0.000048547 -0.000054711 0.000038322 8 1 0.000048811 -0.000070925 -0.000025363 9 1 -0.000037404 -0.000025985 -0.000009766 10 1 -0.000006056 0.000018380 -0.000030257 11 1 0.000039850 0.000008258 0.000000742 12 1 0.000086453 -0.000100469 0.000014607 13 1 -0.000019549 0.000051410 0.000003081 14 1 0.000030739 0.000096431 0.000003250 ------------------------------------------------------------------- Cartesian Forces: Max 0.003329640 RMS 0.000993415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003572334 RMS 0.000734480 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 54 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.08D-04 DEPred=-2.09D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 1.0163D+00 4.2396D-01 Trust test= 9.94D-01 RLast= 1.41D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00318 0.01639 0.03902 0.04169 Eigenvalues --- 0.04343 0.04553 0.04743 0.04837 0.04949 Eigenvalues --- 0.05021 0.11174 0.12059 0.12835 0.12918 Eigenvalues --- 0.13263 0.14069 0.14608 0.15334 0.17022 Eigenvalues --- 0.17549 0.18200 0.21916 0.28126 0.28174 Eigenvalues --- 0.30837 0.33368 0.33644 0.33872 0.33974 Eigenvalues --- 0.34176 0.34503 0.34591 0.34787 0.35140 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.06961663D-06 EMin= 2.42584906D-03 Quartic linear search produced a step of 0.01543. Iteration 1 RMS(Cart)= 0.00141037 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90856 0.00001 0.00001 -0.00024 -0.00023 2.90833 R2 2.06396 -0.00006 0.00000 -0.00018 -0.00017 2.06379 R3 2.06614 -0.00001 0.00000 -0.00006 -0.00006 2.06608 R4 2.06590 0.00007 -0.00001 0.00028 0.00027 2.06617 R5 2.88335 0.00014 0.00003 0.00070 0.00073 2.88408 R6 2.89366 0.00005 0.00000 0.00018 0.00018 2.89384 R7 2.06912 -0.00012 0.00000 -0.00033 -0.00033 2.06879 R8 3.76413 -0.00003 0.00000 -0.00008 -0.00008 3.76406 R9 2.05322 0.00001 -0.00000 0.00006 0.00006 2.05328 R10 2.05686 -0.00008 0.00000 -0.00027 -0.00027 2.05660 R11 2.06430 0.00004 -0.00000 0.00008 0.00008 2.06438 R12 2.06787 -0.00002 -0.00000 -0.00004 -0.00004 2.06783 R13 2.05880 0.00001 -0.00000 -0.00005 -0.00005 2.05875 A1 1.92770 -0.00004 0.00001 -0.00016 -0.00015 1.92755 A2 1.95591 -0.00001 0.00001 -0.00021 -0.00019 1.95572 A3 1.93161 0.00003 -0.00002 0.00026 0.00023 1.93185 A4 1.87867 0.00005 -0.00002 0.00074 0.00072 1.87939 A5 1.88196 0.00001 0.00001 0.00001 0.00002 1.88198 A6 1.88543 -0.00004 0.00001 -0.00062 -0.00061 1.88482 A7 1.87232 -0.00026 -0.00015 0.00128 0.00112 1.87344 A8 1.91529 0.00150 0.00033 0.00052 0.00085 1.91614 A9 1.90128 -0.00117 -0.00027 -0.00015 -0.00042 1.90087 A10 1.98815 -0.00018 0.00005 -0.00047 -0.00043 1.98772 A11 1.89038 -0.00002 0.00004 -0.00126 -0.00122 1.88916 A12 1.89481 0.00005 -0.00001 0.00007 0.00006 1.89486 A13 2.01266 -0.00030 0.00011 -0.00139 -0.00129 2.01137 A14 1.95723 -0.00073 -0.00018 -0.00021 -0.00039 1.95684 A15 1.94225 0.00087 0.00014 0.00088 0.00101 1.94326 A16 1.82729 -0.00112 -0.00031 0.00020 -0.00011 1.82717 A17 1.80504 0.00135 0.00028 0.00027 0.00054 1.80558 A18 1.90954 -0.00001 -0.00002 0.00030 0.00028 1.90983 A19 1.92132 0.00004 -0.00003 0.00034 0.00031 1.92163 A20 1.93671 -0.00002 0.00002 -0.00029 -0.00028 1.93643 A21 1.95209 -0.00004 0.00001 -0.00033 -0.00031 1.95177 A22 1.88126 -0.00001 0.00001 -0.00026 -0.00025 1.88101 A23 1.88793 0.00002 -0.00000 0.00039 0.00039 1.88832 A24 1.88226 0.00003 -0.00001 0.00016 0.00015 1.88241 D1 -3.04930 0.00043 0.00028 0.00061 0.00089 -3.04840 D2 1.06559 -0.00010 0.00012 0.00005 0.00016 1.06575 D3 -1.00665 -0.00035 0.00010 -0.00025 -0.00016 -1.00680 D4 -0.95476 0.00046 0.00028 0.00129 0.00157 -0.95319 D5 -3.12306 -0.00007 0.00011 0.00073 0.00084 -3.12222 D6 1.08789 -0.00031 0.00009 0.00043 0.00052 1.08841 D7 1.15106 0.00042 0.00028 0.00054 0.00082 1.15188 D8 -1.01724 -0.00011 0.00011 -0.00003 0.00009 -1.01715 D9 -3.08947 -0.00036 0.00009 -0.00033 -0.00023 -3.08970 D10 -2.95310 -0.00357 -0.00000 0.00000 0.00000 -2.95310 D11 1.24092 -0.00129 0.00048 0.00092 0.00140 1.24232 D12 -0.90450 -0.00138 0.00053 0.00004 0.00057 -0.90393 D13 -0.82984 -0.00198 0.00035 0.00126 0.00161 -0.82824 D14 -2.91901 0.00031 0.00082 0.00219 0.00301 -2.91600 D15 1.21876 0.00022 0.00088 0.00130 0.00217 1.22093 D16 1.28030 -0.00205 0.00038 0.00015 0.00053 1.28083 D17 -0.80887 0.00023 0.00086 0.00107 0.00193 -0.80694 D18 -2.95429 0.00014 0.00092 0.00018 0.00110 -2.95319 D19 -0.97346 0.00039 0.00020 0.00001 0.00021 -0.97325 D20 1.10764 0.00038 0.00020 -0.00028 -0.00007 1.10756 D21 -3.07284 0.00036 0.00021 -0.00049 -0.00028 -3.07312 D22 -3.07275 -0.00024 0.00013 -0.00168 -0.00156 -3.07431 D23 -0.99165 -0.00025 0.00013 -0.00197 -0.00184 -0.99350 D24 1.11106 -0.00026 0.00014 -0.00219 -0.00205 1.10901 D25 1.10276 -0.00013 0.00006 0.00018 0.00023 1.10300 D26 -3.09932 -0.00014 0.00006 -0.00011 -0.00005 -3.09937 D27 -0.99661 -0.00015 0.00007 -0.00033 -0.00026 -0.99687 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.005889 0.001800 NO RMS Displacement 0.001411 0.001200 NO Predicted change in Energy=-1.059705D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095415 -0.641167 -0.070659 2 6 0 0.114144 0.090886 1.266791 3 6 0 1.579525 -0.083455 1.656045 4 35 0 2.038993 0.481694 3.509953 5 6 0 -0.872209 -0.442398 2.309752 6 1 0 -1.106911 -0.469549 -0.444991 7 1 0 0.604894 -0.301726 -0.838582 8 1 0 0.036883 -1.719291 0.054268 9 1 0 -1.896066 -0.349122 1.940420 10 1 0 -0.687320 -1.500624 2.517971 11 1 0 -0.799400 0.100959 3.251214 12 1 0 -0.076813 1.158877 1.120443 13 1 0 2.243546 0.494594 1.019238 14 1 0 1.874257 -1.130771 1.630251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539022 0.000000 3 C 2.469408 1.526189 0.000000 4 Br 4.317094 2.981535 1.991853 0.000000 5 C 2.511827 1.531356 2.562649 3.281696 0.000000 6 H 1.092109 2.176065 3.432253 5.142291 2.764856 7 H 1.093325 2.197174 2.687139 4.645444 3.480464 8 H 1.093371 2.180120 2.760688 4.560103 2.746655 9 H 2.715156 2.165255 3.497311 4.317219 1.092424 10 H 2.791061 2.177315 2.808891 3.513743 1.094249 11 H 3.475800 2.184628 2.870167 2.875480 1.089444 12 H 2.158524 1.094755 2.138625 3.262664 2.147369 13 H 2.819320 2.181425 1.086548 2.499134 3.500187 14 H 2.648096 2.173142 1.088304 2.482028 2.911813 6 7 8 9 10 6 H 0.000000 7 H 1.764470 0.000000 8 H 1.766176 1.768985 0.000000 9 H 2.515443 3.738970 3.028403 0.000000 10 H 3.165172 3.791256 2.577231 1.766519 0.000000 11 H 3.752595 4.342882 3.772684 1.767323 1.765014 12 H 2.482631 2.536900 3.071402 2.501221 3.065738 13 H 3.781415 2.602077 3.271363 4.323982 3.849295 14 H 3.692046 2.897194 2.491189 3.862968 2.736150 11 12 13 14 11 H 0.000000 12 H 2.486264 0.000000 13 H 3.794231 2.415695 0.000000 14 H 3.360525 3.051077 1.775253 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.6017825 1.3955356 1.2314443 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.3817380268 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.20D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000059 -0.000714 -0.000655 Rot= 1.000000 0.000027 0.000309 -0.000110 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04843887 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000733368 0.002848819 -0.001683718 2 6 -0.000736948 -0.002288090 0.001679477 3 6 -0.000581142 -0.003146534 0.000919605 4 35 0.000555753 0.002563813 -0.000918712 5 6 -0.000000105 0.000004435 -0.000001545 6 1 0.000013979 0.000004082 0.000005277 7 1 0.000010128 -0.000005696 -0.000002503 8 1 0.000016739 0.000000211 -0.000002863 9 1 -0.000009072 0.000002259 -0.000009125 10 1 -0.000002391 0.000002344 -0.000001898 11 1 -0.000006872 -0.000003680 -0.000009535 12 1 0.000003165 0.000009852 0.000015613 13 1 -0.000010459 0.000002169 0.000002317 14 1 0.000013856 0.000006017 0.000007608 ------------------------------------------------------------------- Cartesian Forces: Max 0.003146534 RMS 0.000962382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003521211 RMS 0.000721333 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 54 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.07D-06 DEPred=-1.06D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.98D-03 DXNew= 1.0163D+00 2.0928D-02 Trust test= 1.01D+00 RLast= 6.98D-03 DXMaxT set to 6.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00243 0.00320 0.01579 0.03885 0.04170 Eigenvalues --- 0.04285 0.04567 0.04686 0.04823 0.04967 Eigenvalues --- 0.04991 0.11178 0.12057 0.12665 0.13024 Eigenvalues --- 0.13651 0.13983 0.14578 0.15258 0.17017 Eigenvalues --- 0.17532 0.18428 0.22246 0.28116 0.28517 Eigenvalues --- 0.30999 0.33408 0.33572 0.33911 0.33996 Eigenvalues --- 0.34154 0.34563 0.34682 0.34735 0.35125 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.99844660D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01947 -0.01947 Iteration 1 RMS(Cart)= 0.00022904 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90833 0.00000 -0.00000 0.00000 -0.00000 2.90833 R2 2.06379 -0.00001 -0.00000 -0.00004 -0.00005 2.06374 R3 2.06608 0.00001 -0.00000 0.00002 0.00002 2.06611 R4 2.06617 0.00000 0.00001 0.00000 0.00001 2.06618 R5 2.88408 0.00005 0.00001 0.00013 0.00015 2.88423 R6 2.89384 -0.00000 0.00000 -0.00002 -0.00002 2.89383 R7 2.06879 0.00001 -0.00001 0.00002 0.00001 2.06880 R8 3.76406 0.00000 -0.00000 -0.00001 -0.00001 3.76404 R9 2.05328 -0.00001 0.00000 -0.00002 -0.00002 2.05326 R10 2.05660 -0.00000 -0.00001 -0.00001 -0.00002 2.05658 R11 2.06438 0.00001 0.00000 0.00003 0.00003 2.06441 R12 2.06783 -0.00000 -0.00000 -0.00001 -0.00001 2.06782 R13 2.05875 -0.00001 -0.00000 -0.00002 -0.00002 2.05873 A1 1.92755 -0.00000 -0.00000 0.00003 0.00002 1.92757 A2 1.95572 0.00000 -0.00000 -0.00000 -0.00001 1.95571 A3 1.93185 -0.00000 0.00000 -0.00004 -0.00003 1.93182 A4 1.87939 0.00000 0.00001 0.00003 0.00005 1.87943 A5 1.88198 0.00001 0.00000 0.00012 0.00012 1.88210 A6 1.88482 -0.00001 -0.00001 -0.00013 -0.00014 1.88467 A7 1.87344 -0.00039 0.00002 0.00002 0.00004 1.87348 A8 1.91614 0.00142 0.00002 -0.00011 -0.00010 1.91604 A9 1.90087 -0.00110 -0.00001 0.00011 0.00010 1.90097 A10 1.98772 -0.00002 -0.00001 0.00024 0.00023 1.98796 A11 1.88916 -0.00000 -0.00002 -0.00014 -0.00016 1.88900 A12 1.89486 0.00000 0.00000 -0.00012 -0.00012 1.89475 A13 2.01137 0.00001 -0.00003 0.00003 0.00000 2.01137 A14 1.95684 -0.00074 -0.00001 -0.00018 -0.00019 1.95665 A15 1.94326 0.00075 0.00002 0.00020 0.00022 1.94348 A16 1.82717 -0.00124 -0.00000 -0.00002 -0.00002 1.82715 A17 1.80558 0.00126 0.00001 -0.00004 -0.00004 1.80555 A18 1.90983 0.00000 0.00001 0.00001 0.00002 1.90984 A19 1.92163 -0.00001 0.00001 -0.00012 -0.00011 1.92152 A20 1.93643 0.00000 -0.00001 0.00006 0.00006 1.93649 A21 1.95177 0.00001 -0.00001 0.00006 0.00005 1.95182 A22 1.88101 0.00000 -0.00000 -0.00001 -0.00001 1.88100 A23 1.88832 0.00000 0.00001 -0.00002 -0.00001 1.88830 A24 1.88241 -0.00000 0.00000 0.00003 0.00003 1.88244 D1 -3.04840 0.00046 0.00002 0.00002 0.00003 -3.04837 D2 1.06575 -0.00014 0.00000 -0.00022 -0.00022 1.06553 D3 -1.00680 -0.00032 -0.00000 -0.00008 -0.00008 -1.00688 D4 -0.95319 0.00047 0.00003 0.00007 0.00010 -0.95309 D5 -3.12222 -0.00014 0.00002 -0.00016 -0.00015 -3.12237 D6 1.08841 -0.00032 0.00001 -0.00002 -0.00001 1.08840 D7 1.15188 0.00046 0.00002 -0.00012 -0.00011 1.15178 D8 -1.01715 -0.00015 0.00000 -0.00036 -0.00036 -1.01751 D9 -3.08970 -0.00033 -0.00000 -0.00022 -0.00022 -3.08992 D10 -2.95310 -0.00352 0.00000 0.00000 -0.00000 -2.95310 D11 1.24232 -0.00131 0.00003 0.00014 0.00017 1.24249 D12 -0.90393 -0.00133 0.00001 0.00011 0.00012 -0.90381 D13 -0.82824 -0.00202 0.00003 0.00002 0.00005 -0.82819 D14 -2.91600 0.00020 0.00006 0.00016 0.00022 -2.91578 D15 1.22093 0.00018 0.00004 0.00013 0.00017 1.22110 D16 1.28083 -0.00203 0.00001 -0.00007 -0.00006 1.28077 D17 -0.80694 0.00019 0.00004 0.00007 0.00011 -0.80683 D18 -2.95319 0.00017 0.00002 0.00004 0.00006 -2.95313 D19 -0.97325 0.00034 0.00000 0.00032 0.00032 -0.97293 D20 1.10756 0.00033 -0.00000 0.00027 0.00027 1.10783 D21 -3.07312 0.00034 -0.00001 0.00039 0.00038 -3.07274 D22 -3.07431 -0.00017 -0.00003 0.00021 0.00018 -3.07413 D23 -0.99350 -0.00018 -0.00004 0.00017 0.00013 -0.99336 D24 1.10901 -0.00017 -0.00004 0.00028 0.00024 1.10925 D25 1.10300 -0.00016 0.00000 0.00031 0.00032 1.10332 D26 -3.09937 -0.00016 -0.00000 0.00027 0.00027 -3.09911 D27 -0.99687 -0.00016 -0.00001 0.00038 0.00038 -0.99649 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000837 0.001800 YES RMS Displacement 0.000229 0.001200 YES Predicted change in Energy=-3.126571D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.539 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0921 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5262 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5314 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0948 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9919 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0865 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0883 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0924 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0942 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0894 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.4405 -DE/DX = 0.0 ! ! A2 A(2,1,7) 112.0544 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.6868 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.681 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.8294 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.992 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.3404 -DE/DX = -0.0004 ! ! A8 A(1,2,5) 109.7866 -DE/DX = 0.0014 ! ! A9 A(1,2,12) 108.9116 -DE/DX = -0.0011 ! ! A10 A(3,2,5) 113.8882 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.241 -DE/DX = 0.0 ! ! A12 A(5,2,12) 108.5677 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.243 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.1187 -DE/DX = -0.0007 ! ! A15 A(2,3,14) 111.3407 -DE/DX = 0.0007 ! ! A16 A(4,3,13) 104.6893 -DE/DX = -0.0012 ! ! A17 A(4,3,14) 103.4522 -DE/DX = 0.0013 ! ! A18 A(13,3,14) 109.425 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.1014 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.9495 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.8283 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.7741 -DE/DX = 0.0 ! ! A23 A(9,5,11) 108.1926 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.8543 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -174.6607 -DE/DX = 0.0005 ! ! D2 D(6,1,2,5) 61.063 -DE/DX = -0.0001 ! ! D3 D(6,1,2,12) -57.6856 -DE/DX = -0.0003 ! ! D4 D(7,1,2,3) -54.6139 -DE/DX = 0.0005 ! ! D5 D(7,1,2,5) -178.8901 -DE/DX = -0.0001 ! ! D6 D(7,1,2,12) 62.3612 -DE/DX = -0.0003 ! ! D7 D(8,1,2,3) 65.998 -DE/DX = 0.0005 ! ! D8 D(8,1,2,5) -58.2783 -DE/DX = -0.0001 ! ! D9 D(8,1,2,12) -177.0269 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) -169.2002 -DE/DX = -0.0035 ! ! D11 D(1,2,3,13) 71.1797 -DE/DX = -0.0013 ! ! D12 D(1,2,3,14) -51.7914 -DE/DX = -0.0013 ! ! D13 D(5,2,3,4) -47.4545 -DE/DX = -0.002 ! ! D14 D(5,2,3,13) -167.0746 -DE/DX = 0.0002 ! ! D15 D(5,2,3,14) 69.9543 -DE/DX = 0.0002 ! ! D16 D(12,2,3,4) 73.3861 -DE/DX = -0.002 ! ! D17 D(12,2,3,13) -46.234 -DE/DX = 0.0002 ! ! D18 D(12,2,3,14) -169.2051 -DE/DX = 0.0002 ! ! D19 D(1,2,5,9) -55.7631 -DE/DX = 0.0003 ! ! D20 D(1,2,5,10) 63.4586 -DE/DX = 0.0003 ! ! D21 D(1,2,5,11) -176.0767 -DE/DX = 0.0003 ! ! D22 D(3,2,5,9) -176.1449 -DE/DX = -0.0002 ! ! D23 D(3,2,5,10) -56.9231 -DE/DX = -0.0002 ! ! D24 D(3,2,5,11) 63.5416 -DE/DX = -0.0002 ! ! D25 D(12,2,5,9) 63.1972 -DE/DX = -0.0002 ! ! D26 D(12,2,5,10) -177.581 -DE/DX = -0.0002 ! ! D27 D(12,2,5,11) -57.1163 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00803128 RMS(Int)= 0.00622225 Iteration 2 RMS(Cart)= 0.00007413 RMS(Int)= 0.00622200 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00622200 Iteration 1 RMS(Cart)= 0.00503485 RMS(Int)= 0.00390432 Iteration 2 RMS(Cart)= 0.00315761 RMS(Int)= 0.00433660 Iteration 3 RMS(Cart)= 0.00198055 RMS(Int)= 0.00496792 Iteration 4 RMS(Cart)= 0.00124236 RMS(Int)= 0.00545879 Iteration 5 RMS(Cart)= 0.00077934 RMS(Int)= 0.00579426 Iteration 6 RMS(Cart)= 0.00048890 RMS(Int)= 0.00601364 Iteration 7 RMS(Cart)= 0.00030671 RMS(Int)= 0.00615438 Iteration 8 RMS(Cart)= 0.00019241 RMS(Int)= 0.00624381 Iteration 9 RMS(Cart)= 0.00012071 RMS(Int)= 0.00630035 Iteration 10 RMS(Cart)= 0.00007573 RMS(Int)= 0.00633597 Iteration 11 RMS(Cart)= 0.00004751 RMS(Int)= 0.00635839 Iteration 12 RMS(Cart)= 0.00002980 RMS(Int)= 0.00637248 Iteration 13 RMS(Cart)= 0.00001870 RMS(Int)= 0.00638132 Iteration 14 RMS(Cart)= 0.00001173 RMS(Int)= 0.00638688 Iteration 15 RMS(Cart)= 0.00000736 RMS(Int)= 0.00639036 Iteration 16 RMS(Cart)= 0.00000462 RMS(Int)= 0.00639255 Iteration 17 RMS(Cart)= 0.00000290 RMS(Int)= 0.00639392 Iteration 18 RMS(Cart)= 0.00000182 RMS(Int)= 0.00639478 Iteration 19 RMS(Cart)= 0.00000114 RMS(Int)= 0.00639532 Iteration 20 RMS(Cart)= 0.00000072 RMS(Int)= 0.00639566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102560 -0.649208 -0.061380 2 6 0 0.120345 0.106159 1.260894 3 6 0 1.585932 -0.063487 1.651751 4 35 0 2.027906 0.432519 3.529675 5 6 0 -0.866699 -0.437594 2.297772 6 1 0 -1.118294 -0.485497 -0.427634 7 1 0 0.588920 -0.322166 -0.842611 8 1 0 0.032902 -1.724827 0.080715 9 1 0 -1.889626 -0.349457 1.924564 10 1 0 -0.675855 -1.495418 2.502609 11 1 0 -0.801286 0.102529 3.241625 12 1 0 -0.074952 1.174175 1.120508 13 1 0 2.259270 0.514163 1.024437 14 1 0 1.872104 -1.112984 1.619190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539050 0.000000 3 C 2.475660 1.526268 0.000000 4 Br 4.313316 2.982057 1.991974 0.000000 5 C 2.488832 1.531352 2.563727 3.263958 0.000000 6 H 1.092090 2.176100 3.437262 5.138251 2.737413 7 H 1.093354 2.197216 2.698664 4.664452 3.463258 8 H 1.093388 2.180132 2.764074 4.530949 2.716908 9 H 2.688388 2.165186 3.497958 4.305221 1.092443 10 H 2.760214 2.177347 2.808926 3.475936 1.094245 11 H 3.458781 2.184654 2.872990 2.862900 1.089436 12 H 2.173096 1.094764 2.138355 3.282705 2.147234 13 H 2.847924 2.190292 1.086548 2.517223 3.506979 14 H 2.634142 2.164103 1.088300 2.462276 2.901321 6 7 8 9 10 6 H 0.000000 7 H 1.764501 0.000000 8 H 1.766242 1.768939 0.000000 9 H 2.479172 3.714996 2.997922 0.000000 10 H 3.130817 3.763864 2.533877 1.766523 0.000000 11 H 3.729575 4.335207 3.745190 1.767321 1.765025 12 H 2.497963 2.556091 3.081723 2.502200 3.065619 13 H 3.809957 2.641095 3.295512 4.332367 3.852060 14 H 3.677732 2.886593 2.474655 3.850563 2.723744 11 12 13 14 11 H 0.000000 12 H 2.484980 0.000000 13 H 3.801627 2.427640 0.000000 14 H 3.355112 3.044800 1.775172 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.6630550 1.3987264 1.2358773 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.7519515393 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.08D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.011371 0.022944 0.005315 Rot= 0.999976 -0.005437 0.002348 0.003648 Ang= -0.80 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) = -2732.04759255 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002507949 0.005082588 -0.003616065 2 6 -0.002273948 -0.003883493 0.002552483 3 6 -0.001556950 -0.007645396 0.001972833 4 35 0.001188245 0.004335211 -0.001244383 5 6 0.000185275 0.001222705 0.002249245 6 1 0.000131514 0.000107931 0.000016461 7 1 -0.000013849 -0.000221197 -0.000422146 8 1 0.000103639 0.000287931 0.000301518 9 1 0.000140340 0.000074740 -0.000085076 10 1 0.000065879 0.000127559 0.000002130 11 1 -0.000313589 -0.000180858 0.000206199 12 1 -0.000505251 -0.000435718 -0.001418914 13 1 -0.000263583 0.001050064 0.000920776 14 1 0.000604331 0.000077933 -0.001435064 ------------------------------------------------------------------- Cartesian Forces: Max 0.007645396 RMS 0.002027513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006517740 RMS 0.001458146 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 55 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00243 0.00320 0.01577 0.03881 0.04180 Eigenvalues --- 0.04285 0.04568 0.04685 0.04820 0.04965 Eigenvalues --- 0.04987 0.11186 0.12060 0.12681 0.13028 Eigenvalues --- 0.13640 0.13982 0.14579 0.15260 0.17003 Eigenvalues --- 0.17534 0.18405 0.22215 0.28104 0.28514 Eigenvalues --- 0.30978 0.33408 0.33572 0.33908 0.33996 Eigenvalues --- 0.34153 0.34562 0.34683 0.34733 0.35124 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.18737946D-04 EMin= 2.42560368D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02174027 RMS(Int)= 0.00037968 Iteration 2 RMS(Cart)= 0.00036808 RMS(Int)= 0.00006118 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00006118 Iteration 1 RMS(Cart)= 0.00000419 RMS(Int)= 0.00000325 Iteration 2 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000361 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000414 Iteration 4 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000455 Iteration 5 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90838 0.00022 0.00000 0.00022 0.00022 2.90860 R2 2.06375 -0.00011 0.00000 -0.00019 -0.00019 2.06356 R3 2.06614 0.00023 0.00000 0.00026 0.00026 2.06639 R4 2.06620 -0.00023 0.00000 -0.00020 -0.00020 2.06601 R5 2.88423 0.00027 0.00000 0.00324 0.00324 2.88747 R6 2.89384 0.00111 0.00000 0.00048 0.00048 2.89431 R7 2.06880 -0.00015 0.00000 -0.00008 -0.00008 2.06873 R8 3.76429 0.00017 0.00000 0.00014 0.00014 3.76443 R9 2.05328 -0.00014 0.00000 -0.00013 -0.00013 2.05314 R10 2.05659 0.00013 0.00000 -0.00024 -0.00024 2.05635 R11 2.06442 -0.00010 0.00000 0.00021 0.00021 2.06462 R12 2.06782 -0.00011 0.00000 -0.00031 -0.00031 2.06752 R13 2.05874 0.00007 0.00000 -0.00029 -0.00029 2.05845 A1 1.92758 -0.00009 0.00000 0.00049 0.00049 1.92807 A2 1.95571 0.00072 0.00000 0.00067 0.00067 1.95638 A3 1.93181 -0.00062 0.00000 -0.00145 -0.00145 1.93036 A4 1.87942 -0.00023 0.00000 -0.00027 -0.00027 1.87915 A5 1.88208 0.00028 0.00000 0.00126 0.00126 1.88334 A6 1.88469 -0.00005 0.00000 -0.00066 -0.00066 1.88403 A7 1.88025 -0.00199 0.00000 -0.00795 -0.00811 1.87214 A8 1.89031 0.00469 0.00000 0.02209 0.02211 1.91242 A9 1.92069 -0.00249 0.00000 -0.01754 -0.01756 1.90313 A10 1.98894 -0.00091 0.00000 0.00358 0.00357 1.99252 A11 1.88870 0.00114 0.00000 0.00051 0.00039 1.88908 A12 1.89468 -0.00059 0.00000 -0.00182 -0.00171 1.89297 A13 2.01175 0.00075 0.00000 0.00634 0.00617 2.01792 A14 1.96939 -0.00175 0.00000 -0.01287 -0.01288 1.95651 A15 1.93053 0.00157 0.00000 0.01127 0.01117 1.94169 A16 1.84877 -0.00257 0.00000 -0.01997 -0.02005 1.82873 A17 1.78236 0.00226 0.00000 0.01814 0.01790 1.80025 A18 1.90970 -0.00003 0.00000 -0.00120 -0.00114 1.90856 A19 1.92152 -0.00031 0.00000 -0.00190 -0.00190 1.91962 A20 1.93649 -0.00014 0.00000 0.00104 0.00104 1.93753 A21 1.95182 0.00065 0.00000 0.00077 0.00077 1.95259 A22 1.88100 0.00015 0.00000 0.00028 0.00028 1.88128 A23 1.88830 -0.00015 0.00000 0.00014 0.00014 1.88844 A24 1.88245 -0.00021 0.00000 -0.00033 -0.00033 1.88211 D1 -3.05651 0.00050 0.00000 0.01771 0.01765 -3.03886 D2 1.06773 -0.00002 0.00000 0.00485 0.00482 1.07255 D3 -1.00095 -0.00066 0.00000 0.00399 0.00408 -0.99687 D4 -0.96123 0.00062 0.00000 0.01815 0.01809 -0.94314 D5 -3.12018 0.00011 0.00000 0.00529 0.00526 -3.11492 D6 1.09433 -0.00054 0.00000 0.00443 0.00452 1.09884 D7 1.14365 0.00061 0.00000 0.01676 0.01670 1.16035 D8 -1.01530 0.00009 0.00000 0.00390 0.00387 -1.01143 D9 -3.08398 -0.00055 0.00000 0.00304 0.00313 -3.08085 D10 -2.89027 -0.00652 0.00000 0.00000 0.00000 -2.89027 D11 1.26587 -0.00219 0.00000 0.03264 0.03262 1.29850 D12 -0.87987 -0.00206 0.00000 0.03507 0.03517 -0.84471 D13 -0.79249 -0.00257 0.00000 0.02456 0.02451 -0.76798 D14 -2.91953 0.00176 0.00000 0.05720 0.05713 -2.86240 D15 1.21790 0.00189 0.00000 0.05963 0.05967 1.27758 D16 1.31680 -0.00309 0.00000 0.02493 0.02493 1.34173 D17 -0.81025 0.00123 0.00000 0.05758 0.05756 -0.75269 D18 -2.95599 0.00136 0.00000 0.06001 0.06010 -2.89589 D19 -0.97891 0.00034 0.00000 0.01301 0.01303 -0.96587 D20 1.10185 0.00023 0.00000 0.01280 0.01282 1.11467 D21 -3.07871 0.00031 0.00000 0.01361 0.01363 -3.06508 D22 -3.07103 0.00014 0.00000 0.00529 0.00523 -3.06579 D23 -0.99027 0.00004 0.00000 0.00507 0.00502 -0.98525 D24 1.11235 0.00012 0.00000 0.00588 0.00583 1.11818 D25 1.10621 -0.00029 0.00000 0.00360 0.00363 1.10984 D26 -3.09621 -0.00040 0.00000 0.00338 0.00341 -3.09280 D27 -0.99360 -0.00032 0.00000 0.00420 0.00423 -0.98937 Item Value Threshold Converged? Maximum Force 0.002027 0.000450 NO RMS Force 0.000592 0.000300 NO Maximum Displacement 0.079885 0.001800 NO RMS Displacement 0.021697 0.001200 NO Predicted change in Energy=-2.134152D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096561 -0.652805 -0.065172 2 6 0 0.113580 0.094556 1.263859 3 6 0 1.582414 -0.072041 1.650510 4 35 0 2.037795 0.405533 3.530089 5 6 0 -0.873652 -0.431495 2.310020 6 1 0 -1.106083 -0.481073 -0.444400 7 1 0 0.607369 -0.327058 -0.835944 8 1 0 0.031403 -1.729545 0.074569 9 1 0 -1.895912 -0.349506 1.933281 10 1 0 -0.683441 -1.485398 2.533909 11 1 0 -0.809730 0.124899 3.244299 12 1 0 -0.081062 1.160615 1.108779 13 1 0 2.237864 0.544241 1.041400 14 1 0 1.894127 -1.112015 1.576917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539165 0.000000 3 C 2.469779 1.527982 0.000000 4 Br 4.312940 2.989165 1.992051 0.000000 5 C 2.508861 1.531603 2.568350 3.265839 0.000000 6 H 1.091990 2.176482 3.432779 5.144570 2.764654 7 H 1.093489 2.197898 2.682946 4.652424 3.478709 8 H 1.093285 2.179107 2.763430 4.530429 2.738850 9 H 2.706191 2.164110 3.500814 4.312067 1.092551 10 H 2.791570 2.178193 2.812841 3.460220 1.094084 11 H 3.473620 2.185307 2.881198 2.875557 1.089283 12 H 2.160299 1.094723 2.140109 3.304913 2.146158 13 H 2.847272 2.182724 1.086477 2.500567 3.498998 14 H 2.621100 2.173514 1.088176 2.477594 2.942983 6 7 8 9 10 6 H 0.000000 7 H 1.764354 0.000000 8 H 1.766886 1.768543 0.000000 9 H 2.508886 3.733031 3.012285 0.000000 10 H 3.171375 3.789967 2.572734 1.766660 0.000000 11 H 3.749871 4.342904 3.767447 1.767377 1.764557 12 H 2.481567 2.543433 3.071687 2.500790 3.065166 13 H 3.800112 2.634786 3.312603 4.322306 3.857595 14 H 3.672203 2.844961 2.471464 3.882371 2.774726 11 12 13 14 11 H 0.000000 12 H 2.482763 0.000000 13 H 3.783707 2.400390 0.000000 14 H 3.408953 3.047190 1.774293 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5919631 1.3990776 1.2337674 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.4750879186 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.15D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.001024 0.000976 0.005040 Rot= 0.999994 -0.001843 -0.000881 0.002866 Ang= -0.40 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04780431 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001039081 0.003279732 -0.001959233 2 6 -0.000822516 -0.002567411 0.002066601 3 6 -0.000650614 -0.003717023 0.000800495 4 35 0.000501831 0.002992991 -0.000907907 5 6 0.000010210 0.000010088 0.000003446 6 1 -0.000043805 -0.000013685 -0.000022839 7 1 -0.000025768 0.000024206 0.000012788 8 1 -0.000049641 -0.000005045 0.000016155 9 1 0.000030702 0.000001584 0.000036425 10 1 0.000008018 -0.000005221 -0.000006468 11 1 0.000024089 0.000019933 0.000046564 12 1 -0.000004098 -0.000033950 -0.000080623 13 1 0.000028916 0.000023754 0.000037215 14 1 -0.000046404 -0.000009954 -0.000042619 ------------------------------------------------------------------- Cartesian Forces: Max 0.003717023 RMS 0.001114359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004030114 RMS 0.000826363 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 55 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.12D-04 DEPred=-2.13D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 1.0163D+00 4.3376D-01 Trust test= 9.92D-01 RLast= 1.45D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00320 0.01595 0.03877 0.04171 Eigenvalues --- 0.04283 0.04569 0.04690 0.04821 0.04968 Eigenvalues --- 0.04989 0.11174 0.12057 0.12604 0.13037 Eigenvalues --- 0.13612 0.13985 0.14574 0.15253 0.16996 Eigenvalues --- 0.17535 0.18402 0.22256 0.28110 0.28469 Eigenvalues --- 0.31040 0.33412 0.33574 0.33911 0.33993 Eigenvalues --- 0.34153 0.34553 0.34688 0.34732 0.35125 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.95059292D-07 EMin= 2.43577600D-03 Quartic linear search produced a step of 0.01590. Iteration 1 RMS(Cart)= 0.00110395 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000099 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90860 -0.00003 0.00000 -0.00012 -0.00012 2.90848 R2 2.06356 0.00005 -0.00000 0.00015 0.00015 2.06371 R3 2.06639 -0.00002 0.00000 -0.00008 -0.00007 2.06632 R4 2.06601 0.00000 -0.00000 0.00001 0.00001 2.06602 R5 2.88747 -0.00011 0.00005 -0.00022 -0.00016 2.88730 R6 2.89431 -0.00000 0.00001 -0.00009 -0.00008 2.89423 R7 2.06873 -0.00002 -0.00000 -0.00002 -0.00002 2.06870 R8 3.76443 -0.00002 0.00000 -0.00001 -0.00000 3.76443 R9 2.05314 0.00001 -0.00000 0.00001 0.00001 2.05315 R10 2.05635 -0.00000 -0.00000 0.00002 0.00001 2.05637 R11 2.06462 -0.00004 0.00000 -0.00011 -0.00011 2.06451 R12 2.06752 0.00001 -0.00000 0.00003 0.00003 2.06755 R13 2.05845 0.00005 -0.00000 0.00011 0.00010 2.05855 A1 1.92807 0.00002 0.00001 0.00001 0.00002 1.92810 A2 1.95638 -0.00001 0.00001 -0.00013 -0.00012 1.95626 A3 1.93036 -0.00001 -0.00002 0.00012 0.00010 1.93046 A4 1.87915 -0.00001 -0.00000 -0.00010 -0.00010 1.87905 A5 1.88334 -0.00002 0.00002 -0.00038 -0.00036 1.88298 A6 1.88403 0.00003 -0.00001 0.00046 0.00045 1.88449 A7 1.87214 -0.00041 -0.00013 0.00015 0.00002 1.87216 A8 1.91242 0.00176 0.00035 0.00041 0.00077 1.91319 A9 1.90313 -0.00133 -0.00028 -0.00051 -0.00079 1.90235 A10 1.99252 -0.00022 0.00006 -0.00065 -0.00060 1.99192 A11 1.88908 0.00007 0.00001 0.00018 0.00019 1.88927 A12 1.89297 0.00004 -0.00003 0.00039 0.00036 1.89333 A13 2.01792 -0.00020 0.00010 -0.00069 -0.00060 2.01732 A14 1.95651 -0.00072 -0.00020 0.00070 0.00050 1.95700 A15 1.94169 0.00077 0.00018 -0.00053 -0.00035 1.94134 A16 1.82873 -0.00136 -0.00032 -0.00010 -0.00042 1.82830 A17 1.80025 0.00156 0.00028 0.00042 0.00070 1.80096 A18 1.90856 0.00001 -0.00002 0.00023 0.00021 1.90877 A19 1.91962 0.00004 -0.00003 0.00041 0.00038 1.92000 A20 1.93753 -0.00002 0.00002 -0.00023 -0.00021 1.93731 A21 1.95259 -0.00002 0.00001 -0.00019 -0.00017 1.95242 A22 1.88128 -0.00000 0.00000 0.00003 0.00004 1.88132 A23 1.88844 -0.00000 0.00000 0.00001 0.00001 1.88845 A24 1.88211 0.00001 -0.00001 -0.00003 -0.00004 1.88208 D1 -3.03886 0.00047 0.00028 -0.00013 0.00015 -3.03870 D2 1.07255 -0.00010 0.00008 0.00032 0.00040 1.07295 D3 -0.99687 -0.00038 0.00006 -0.00009 -0.00003 -0.99690 D4 -0.94314 0.00046 0.00029 -0.00032 -0.00004 -0.94318 D5 -3.11492 -0.00010 0.00008 0.00012 0.00021 -3.11471 D6 1.09884 -0.00039 0.00007 -0.00029 -0.00022 1.09863 D7 1.16035 0.00049 0.00027 0.00026 0.00053 1.16087 D8 -1.01143 -0.00007 0.00006 0.00071 0.00077 -1.01066 D9 -3.08085 -0.00036 0.00005 0.00030 0.00035 -3.08050 D10 -2.89027 -0.00403 0.00000 0.00000 0.00000 -2.89027 D11 1.29850 -0.00150 0.00052 0.00010 0.00062 1.29912 D12 -0.84471 -0.00156 0.00056 -0.00031 0.00025 -0.84446 D13 -0.76798 -0.00223 0.00039 0.00022 0.00061 -0.76737 D14 -2.86240 0.00030 0.00091 0.00032 0.00123 -2.86117 D15 1.27758 0.00024 0.00095 -0.00009 0.00085 1.27843 D16 1.34173 -0.00228 0.00040 0.00042 0.00082 1.34255 D17 -0.75269 0.00025 0.00092 0.00052 0.00144 -0.75125 D18 -2.89589 0.00019 0.00096 0.00011 0.00106 -2.89483 D19 -0.96587 0.00038 0.00021 -0.00220 -0.00199 -0.96787 D20 1.11467 0.00039 0.00020 -0.00204 -0.00184 1.11283 D21 -3.06508 0.00038 0.00022 -0.00236 -0.00215 -3.06723 D22 -3.06579 -0.00022 0.00008 -0.00226 -0.00218 -3.06797 D23 -0.98525 -0.00021 0.00008 -0.00210 -0.00202 -0.98727 D24 1.11818 -0.00023 0.00009 -0.00242 -0.00233 1.11586 D25 1.10984 -0.00019 0.00006 -0.00234 -0.00229 1.10755 D26 -3.09280 -0.00018 0.00005 -0.00218 -0.00213 -3.09493 D27 -0.98937 -0.00020 0.00007 -0.00251 -0.00244 -0.99181 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.004458 0.001800 NO RMS Displacement 0.001104 0.001200 YES Predicted change in Energy=-4.855363D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096326 -0.653021 -0.065502 2 6 0 0.113406 0.094315 1.263533 3 6 0 1.582098 -0.072023 1.650492 4 35 0 2.035831 0.405879 3.530385 5 6 0 -0.873258 -0.431396 2.310336 6 1 0 -1.105814 -0.481321 -0.445064 7 1 0 0.607716 -0.327043 -0.836019 8 1 0 0.031238 -1.729812 0.074251 9 1 0 -1.895927 -0.348031 1.935184 10 1 0 -0.683787 -1.485685 2.533109 11 1 0 -0.807370 0.124184 3.245025 12 1 0 -0.081373 1.160208 1.107564 13 1 0 2.237953 0.544662 1.042223 14 1 0 1.893723 -1.112010 1.576598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539101 0.000000 3 C 2.469676 1.527895 0.000000 4 Br 4.312513 2.988546 1.992049 0.000000 5 C 2.509451 1.531559 2.567745 3.263793 0.000000 6 H 1.092069 2.176501 3.432747 5.144050 2.765647 7 H 1.093451 2.197727 2.682758 4.652114 3.479040 8 H 1.093289 2.179125 2.763687 4.530390 2.739356 9 H 2.708196 2.164303 3.500556 4.309498 1.092494 10 H 2.791275 2.178013 2.812772 3.459609 1.094099 11 H 3.474078 2.185185 2.879339 2.871337 1.089337 12 H 2.159654 1.094711 2.140163 3.304789 2.146379 13 H 2.847869 2.183001 1.086479 2.500213 3.498633 14 H 2.620584 2.173191 1.088183 2.478197 2.942412 6 7 8 9 10 6 H 0.000000 7 H 1.764323 0.000000 8 H 1.766722 1.768808 0.000000 9 H 2.511499 3.734734 3.014359 0.000000 10 H 3.171178 3.789651 2.572323 1.766651 0.000000 11 H 3.751328 4.342925 3.767542 1.767379 1.764589 12 H 2.480877 2.542493 3.071259 2.500470 3.065262 13 H 3.800716 2.635400 3.313577 4.322412 3.857670 14 H 3.671800 2.844417 2.471352 3.882486 2.774546 11 12 13 14 11 H 0.000000 12 H 2.483779 0.000000 13 H 3.781948 2.400508 0.000000 14 H 3.407012 3.046961 1.774432 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5924818 1.3997622 1.2343058 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.5212261060 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.14D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000098 -0.000456 -0.000552 Rot= 1.000000 0.000040 0.000188 -0.000088 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) = -2732.04780478 A.U. after 6 cycles NFock= 6 Conv=0.96D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000889270 0.003213958 -0.001932746 2 6 -0.000811433 -0.002494469 0.002010045 3 6 -0.000629297 -0.003670714 0.000824786 4 35 0.000577374 0.002962702 -0.000893522 5 6 -0.000009351 0.000000646 -0.000006995 6 1 -0.000008646 -0.000004593 -0.000004693 7 1 -0.000003538 0.000003467 0.000003931 8 1 -0.000008409 -0.000002909 -0.000001681 9 1 0.000003414 -0.000001929 -0.000001481 10 1 0.000000587 -0.000000397 0.000002238 11 1 0.000000720 0.000000079 -0.000002342 12 1 -0.000002431 -0.000008305 -0.000002355 13 1 0.000003101 -0.000000161 0.000000501 14 1 -0.000001360 0.000002624 0.000004315 ------------------------------------------------------------------- Cartesian Forces: Max 0.003670714 RMS 0.001093675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003984899 RMS 0.000815691 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 55 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.72D-07 DEPred=-4.86D-07 R= 9.72D-01 Trust test= 9.72D-01 RLast= 7.34D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00247 0.00324 0.01580 0.03897 0.04165 Eigenvalues --- 0.04280 0.04566 0.04638 0.04823 0.04958 Eigenvalues --- 0.04987 0.11164 0.12063 0.12477 0.13022 Eigenvalues --- 0.13414 0.13980 0.14586 0.15263 0.16986 Eigenvalues --- 0.17537 0.18304 0.22562 0.28110 0.28695 Eigenvalues --- 0.31763 0.33388 0.33557 0.33920 0.33961 Eigenvalues --- 0.34150 0.34557 0.34664 0.34953 0.35125 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.82450702D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90753 0.09247 Iteration 1 RMS(Cart)= 0.00013156 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90848 -0.00001 0.00001 -0.00004 -0.00003 2.90845 R2 2.06371 0.00001 -0.00001 0.00004 0.00003 2.06374 R3 2.06632 -0.00000 0.00001 -0.00002 -0.00001 2.06631 R4 2.06602 0.00000 -0.00000 0.00001 0.00000 2.06602 R5 2.88730 0.00001 0.00002 0.00000 0.00002 2.88732 R6 2.89423 -0.00000 0.00001 -0.00001 -0.00000 2.89423 R7 2.06870 -0.00001 0.00000 -0.00002 -0.00002 2.06869 R8 3.76443 -0.00000 0.00000 -0.00002 -0.00002 3.76441 R9 2.05315 0.00000 -0.00000 0.00001 0.00000 2.05315 R10 2.05637 -0.00000 -0.00000 -0.00001 -0.00001 2.05636 R11 2.06451 -0.00000 0.00001 -0.00002 -0.00001 2.06450 R12 2.06755 0.00000 -0.00000 0.00001 0.00000 2.06755 R13 2.05855 -0.00000 -0.00001 0.00001 -0.00000 2.05855 A1 1.92810 0.00000 -0.00000 -0.00000 -0.00001 1.92809 A2 1.95626 -0.00000 0.00001 -0.00002 -0.00001 1.95626 A3 1.93046 0.00001 -0.00001 0.00006 0.00006 1.93051 A4 1.87905 -0.00000 0.00001 -0.00002 -0.00001 1.87904 A5 1.88298 -0.00001 0.00003 -0.00012 -0.00009 1.88289 A6 1.88449 0.00000 -0.00004 0.00010 0.00006 1.88454 A7 1.87216 -0.00043 -0.00000 0.00006 0.00006 1.87222 A8 1.91319 0.00163 -0.00007 0.00005 -0.00002 1.91317 A9 1.90235 -0.00126 0.00007 -0.00013 -0.00006 1.90229 A10 1.99192 -0.00007 0.00006 -0.00005 0.00000 1.99193 A11 1.88927 0.00002 -0.00002 0.00004 0.00003 1.88930 A12 1.89333 0.00001 -0.00003 0.00002 -0.00001 1.89332 A13 2.01732 0.00001 0.00006 0.00002 0.00008 2.01740 A14 1.95700 -0.00081 -0.00005 0.00006 0.00001 1.95702 A15 1.94134 0.00082 0.00003 -0.00007 -0.00004 1.94130 A16 1.82830 -0.00139 0.00004 -0.00005 -0.00001 1.82830 A17 1.80096 0.00144 -0.00007 0.00002 -0.00005 1.80091 A18 1.90877 0.00001 -0.00002 0.00001 -0.00000 1.90876 A19 1.92000 -0.00000 -0.00003 0.00004 0.00000 1.92000 A20 1.93731 0.00000 0.00002 -0.00001 0.00001 1.93732 A21 1.95242 -0.00000 0.00002 -0.00003 -0.00002 1.95240 A22 1.88132 0.00000 -0.00000 0.00001 0.00001 1.88133 A23 1.88845 0.00000 -0.00000 0.00003 0.00003 1.88848 A24 1.88208 -0.00000 0.00000 -0.00002 -0.00002 1.88206 D1 -3.03870 0.00051 -0.00001 0.00007 0.00006 -3.03865 D2 1.07295 -0.00014 -0.00004 0.00006 0.00003 1.07298 D3 -0.99690 -0.00037 0.00000 0.00009 0.00009 -0.99681 D4 -0.94318 0.00051 0.00000 0.00003 0.00003 -0.94315 D5 -3.11471 -0.00014 -0.00002 0.00002 0.00000 -3.11471 D6 1.09863 -0.00037 0.00002 0.00004 0.00006 1.09869 D7 1.16087 0.00051 -0.00005 0.00018 0.00014 1.16101 D8 -1.01066 -0.00014 -0.00007 0.00018 0.00011 -1.01055 D9 -3.08050 -0.00036 -0.00003 0.00020 0.00017 -3.08034 D10 -2.89027 -0.00398 -0.00000 0.00000 -0.00000 -2.89027 D11 1.29912 -0.00149 -0.00006 -0.00001 -0.00006 1.29905 D12 -0.84446 -0.00151 -0.00002 -0.00002 -0.00004 -0.84450 D13 -0.76737 -0.00227 -0.00006 0.00007 0.00002 -0.76735 D14 -2.86117 0.00023 -0.00011 0.00007 -0.00004 -2.86122 D15 1.27843 0.00021 -0.00008 0.00006 -0.00002 1.27842 D16 1.34255 -0.00229 -0.00008 0.00010 0.00002 1.34257 D17 -0.75125 0.00021 -0.00013 0.00009 -0.00004 -0.75129 D18 -2.89483 0.00019 -0.00010 0.00008 -0.00002 -2.89484 D19 -0.96787 0.00039 0.00018 0.00013 0.00032 -0.96755 D20 1.11283 0.00039 0.00017 0.00016 0.00033 1.11317 D21 -3.06723 0.00039 0.00020 0.00010 0.00030 -3.06693 D22 -3.06797 -0.00020 0.00020 0.00005 0.00026 -3.06771 D23 -0.98727 -0.00020 0.00019 0.00008 0.00027 -0.98700 D24 1.11586 -0.00020 0.00022 0.00002 0.00023 1.11609 D25 1.10755 -0.00019 0.00021 0.00002 0.00023 1.10778 D26 -3.09493 -0.00018 0.00020 0.00005 0.00024 -3.09469 D27 -0.99181 -0.00019 0.00023 -0.00002 0.00021 -0.99160 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000507 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-1.298816D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5391 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0921 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5279 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5316 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0947 -DE/DX = 0.0 ! ! R8 R(3,4) 1.992 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0865 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0882 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0925 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0941 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0893 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.4718 -DE/DX = 0.0 ! ! A2 A(2,1,7) 112.0856 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.6072 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.6617 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.8868 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.973 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.2669 -DE/DX = -0.0004 ! ! A8 A(1,2,5) 109.6177 -DE/DX = 0.0016 ! ! A9 A(1,2,12) 108.9964 -DE/DX = -0.0013 ! ! A10 A(3,2,5) 114.1287 -DE/DX = -0.0001 ! ! A11 A(3,2,12) 108.2472 -DE/DX = 0.0 ! ! A12 A(5,2,12) 108.4799 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.5839 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.1281 -DE/DX = -0.0008 ! ! A15 A(2,3,14) 111.2307 -DE/DX = 0.0008 ! ! A16 A(4,3,13) 104.7539 -DE/DX = -0.0014 ! ! A17 A(4,3,14) 103.1872 -DE/DX = 0.0014 ! ! A18 A(13,3,14) 109.3643 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.008 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.0 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.8654 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.7916 -DE/DX = 0.0 ! ! A23 A(9,5,11) 108.2004 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.835 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -174.1049 -DE/DX = 0.0005 ! ! D2 D(6,1,2,5) 61.4754 -DE/DX = -0.0001 ! ! D3 D(6,1,2,12) -57.118 -DE/DX = -0.0004 ! ! D4 D(7,1,2,3) -54.0404 -DE/DX = 0.0005 ! ! D5 D(7,1,2,5) -178.46 -DE/DX = -0.0001 ! ! D6 D(7,1,2,12) 62.9466 -DE/DX = -0.0004 ! ! D7 D(8,1,2,3) 66.5132 -DE/DX = 0.0005 ! ! D8 D(8,1,2,5) -57.9065 -DE/DX = -0.0001 ! ! D9 D(8,1,2,12) -176.4999 -DE/DX = -0.0004 ! ! D10 D(1,2,3,4) -165.6001 -DE/DX = -0.004 ! ! D11 D(1,2,3,13) 74.4339 -DE/DX = -0.0015 ! ! D12 D(1,2,3,14) -48.384 -DE/DX = -0.0015 ! ! D13 D(5,2,3,4) -43.9673 -DE/DX = -0.0023 ! ! D14 D(5,2,3,13) -163.9332 -DE/DX = 0.0002 ! ! D15 D(5,2,3,14) 73.2489 -DE/DX = 0.0002 ! ! D16 D(12,2,3,4) 76.9224 -DE/DX = -0.0023 ! ! D17 D(12,2,3,13) -43.0436 -DE/DX = 0.0002 ! ! D18 D(12,2,3,14) -165.8615 -DE/DX = 0.0002 ! ! D19 D(1,2,5,9) -55.4546 -DE/DX = 0.0004 ! ! D20 D(1,2,5,10) 63.7607 -DE/DX = 0.0004 ! ! D21 D(1,2,5,11) -175.7391 -DE/DX = 0.0004 ! ! D22 D(3,2,5,9) -175.7817 -DE/DX = -0.0002 ! ! D23 D(3,2,5,10) -56.5663 -DE/DX = -0.0002 ! ! D24 D(3,2,5,11) 63.9338 -DE/DX = -0.0002 ! ! D25 D(12,2,5,9) 63.4581 -DE/DX = -0.0002 ! ! D26 D(12,2,5,10) -177.3265 -DE/DX = -0.0002 ! ! D27 D(12,2,5,11) -56.8264 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00800760 RMS(Int)= 0.00621967 Iteration 2 RMS(Cart)= 0.00007432 RMS(Int)= 0.00621943 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00621943 Iteration 1 RMS(Cart)= 0.00501652 RMS(Int)= 0.00389956 Iteration 2 RMS(Cart)= 0.00314376 RMS(Int)= 0.00433153 Iteration 3 RMS(Cart)= 0.00197033 RMS(Int)= 0.00496178 Iteration 4 RMS(Cart)= 0.00123496 RMS(Int)= 0.00545134 Iteration 5 RMS(Cart)= 0.00077407 RMS(Int)= 0.00578561 Iteration 6 RMS(Cart)= 0.00048520 RMS(Int)= 0.00600401 Iteration 7 RMS(Cart)= 0.00030413 RMS(Int)= 0.00614400 Iteration 8 RMS(Cart)= 0.00019064 RMS(Int)= 0.00623287 Iteration 9 RMS(Cart)= 0.00011950 RMS(Int)= 0.00628901 Iteration 10 RMS(Cart)= 0.00007491 RMS(Int)= 0.00632435 Iteration 11 RMS(Cart)= 0.00004695 RMS(Int)= 0.00634657 Iteration 12 RMS(Cart)= 0.00002943 RMS(Int)= 0.00636053 Iteration 13 RMS(Cart)= 0.00001845 RMS(Int)= 0.00636928 Iteration 14 RMS(Cart)= 0.00001156 RMS(Int)= 0.00637477 Iteration 15 RMS(Cart)= 0.00000725 RMS(Int)= 0.00637822 Iteration 16 RMS(Cart)= 0.00000454 RMS(Int)= 0.00638038 Iteration 17 RMS(Cart)= 0.00000285 RMS(Int)= 0.00638173 Iteration 18 RMS(Cart)= 0.00000179 RMS(Int)= 0.00638258 Iteration 19 RMS(Cart)= 0.00000112 RMS(Int)= 0.00638311 Iteration 20 RMS(Cart)= 0.00000070 RMS(Int)= 0.00638344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103014 -0.660874 -0.055932 2 6 0 0.119369 0.109698 1.257703 3 6 0 1.588076 -0.051710 1.646730 4 35 0 2.025397 0.355909 3.547077 5 6 0 -0.867986 -0.426761 2.298389 6 1 0 -1.116692 -0.497203 -0.427860 7 1 0 0.592433 -0.347285 -0.839303 8 1 0 0.027612 -1.734932 0.101082 9 1 0 -1.889646 -0.348912 1.919334 10 1 0 -0.672242 -1.480590 2.517911 11 1 0 -0.809709 0.125638 3.235469 12 1 0 -0.079984 1.175560 1.107449 13 1 0 2.253431 0.564116 1.047963 14 1 0 1.891065 -1.093747 1.566103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539114 0.000000 3 C 2.475868 1.527905 0.000000 4 Br 4.306467 2.989113 1.992165 0.000000 5 C 2.486527 1.531563 2.568572 3.247070 0.000000 6 H 1.092091 2.176533 3.437754 5.138156 2.738475 7 H 1.093460 2.197739 2.694259 4.667783 3.461828 8 H 1.093305 2.179186 2.767185 4.498627 2.709532 9 H 2.681613 2.164305 3.501027 4.298125 1.092488 10 H 2.760547 2.178024 2.812418 3.421867 1.094104 11 H 3.457071 2.185177 2.881825 2.861459 1.089339 12 H 2.174046 1.094705 2.139962 3.325093 2.146327 13 H 2.876111 2.191964 1.086489 2.518119 3.505516 14 H 2.606669 2.163862 1.088185 2.458416 2.931464 6 7 8 9 10 6 H 0.000000 7 H 1.764332 0.000000 8 H 1.766687 1.768873 0.000000 9 H 2.475634 3.710902 2.983784 0.000000 10 H 3.137220 3.762269 2.528942 1.766653 0.000000 11 H 3.728558 4.335138 3.739947 1.767391 1.764584 12 H 2.496011 2.561454 3.081447 2.501609 3.065177 13 H 3.829122 2.674199 3.337136 4.331049 3.860198 14 H 3.657643 2.833660 2.455578 3.869538 2.761545 11 12 13 14 11 H 0.000000 12 H 2.482601 0.000000 13 H 3.789494 2.412929 0.000000 14 H 3.401156 3.040585 1.774341 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.6428252 1.4034294 1.2393604 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.9017689769 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.03D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.010335 0.022823 0.004346 Rot= 0.999976 -0.005414 0.002112 0.003791 Ang= -0.80 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) = -2732.04688368 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002565220 0.005406999 -0.003920163 2 6 -0.002372832 -0.004068146 0.002934979 3 6 -0.001478181 -0.008252449 0.001642955 4 35 0.001186969 0.004743602 -0.001062271 5 6 0.000166406 0.001251012 0.002244859 6 1 0.000123442 0.000097416 0.000012113 7 1 -0.000019530 -0.000223582 -0.000410636 8 1 0.000101124 0.000289079 0.000295018 9 1 0.000139759 0.000079226 -0.000076436 10 1 0.000060403 0.000140360 -0.000001738 11 1 -0.000305772 -0.000166947 0.000223152 12 1 -0.000502012 -0.000465969 -0.001419165 13 1 -0.000284427 0.000999540 0.000971819 14 1 0.000619432 0.000169858 -0.001434484 ------------------------------------------------------------------- Cartesian Forces: Max 0.008252449 RMS 0.002150665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006952716 RMS 0.001540279 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 56 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00247 0.00324 0.01578 0.03891 0.04176 Eigenvalues --- 0.04278 0.04568 0.04637 0.04821 0.04957 Eigenvalues --- 0.04981 0.11172 0.12064 0.12486 0.13027 Eigenvalues --- 0.13407 0.13979 0.14587 0.15266 0.16972 Eigenvalues --- 0.17539 0.18281 0.22531 0.28097 0.28693 Eigenvalues --- 0.31736 0.33388 0.33557 0.33921 0.33957 Eigenvalues --- 0.34149 0.34558 0.34664 0.34942 0.35125 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.28352614D-04 EMin= 2.47465697D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02163780 RMS(Int)= 0.00037381 Iteration 2 RMS(Cart)= 0.00036384 RMS(Int)= 0.00006117 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006117 Iteration 1 RMS(Cart)= 0.00000454 RMS(Int)= 0.00000353 Iteration 2 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000392 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000449 Iteration 4 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000494 Iteration 5 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90850 0.00024 0.00000 -0.00012 -0.00012 2.90838 R2 2.06375 -0.00010 0.00000 0.00027 0.00027 2.06402 R3 2.06634 0.00022 0.00000 0.00003 0.00003 2.06637 R4 2.06605 -0.00023 0.00000 -0.00016 -0.00016 2.06589 R5 2.88732 0.00032 0.00000 0.00328 0.00328 2.89060 R6 2.89424 0.00113 0.00000 0.00047 0.00047 2.89470 R7 2.06869 -0.00017 0.00000 -0.00025 -0.00025 2.06844 R8 3.76465 0.00022 0.00000 0.00024 0.00024 3.76489 R9 2.05317 -0.00014 0.00000 -0.00007 -0.00007 2.05310 R10 2.05637 0.00012 0.00000 -0.00029 -0.00029 2.05609 R11 2.06450 -0.00010 0.00000 -0.00004 -0.00004 2.06446 R12 2.06756 -0.00012 0.00000 -0.00027 -0.00027 2.06728 R13 2.05855 0.00009 0.00000 -0.00011 -0.00011 2.05844 A1 1.92810 -0.00008 0.00000 0.00047 0.00047 1.92857 A2 1.95625 0.00071 0.00000 0.00042 0.00042 1.95668 A3 1.93051 -0.00062 0.00000 -0.00081 -0.00081 1.92971 A4 1.87903 -0.00023 0.00000 -0.00053 -0.00053 1.87850 A5 1.88288 0.00027 0.00000 0.00003 0.00003 1.88291 A6 1.88455 -0.00005 0.00000 0.00040 0.00040 1.88496 A7 1.87896 -0.00200 0.00000 -0.00715 -0.00731 1.87166 A8 1.88750 0.00488 0.00000 0.02302 0.02304 1.91054 A9 1.92198 -0.00263 0.00000 -0.01901 -0.01902 1.90296 A10 1.99290 -0.00094 0.00000 0.00271 0.00269 1.99559 A11 1.88899 0.00114 0.00000 0.00090 0.00078 1.88977 A12 1.89326 -0.00060 0.00000 -0.00170 -0.00158 1.89168 A13 2.01782 0.00077 0.00000 0.00664 0.00647 2.02429 A14 1.96976 -0.00183 0.00000 -0.01196 -0.01198 1.95778 A15 1.92831 0.00167 0.00000 0.01055 0.01044 1.93874 A16 1.84969 -0.00270 0.00000 -0.02031 -0.02038 1.82931 A17 1.77776 0.00240 0.00000 0.01814 0.01790 1.79566 A18 1.90861 -0.00004 0.00000 -0.00127 -0.00122 1.90738 A19 1.92001 -0.00030 0.00000 -0.00135 -0.00135 1.91866 A20 1.93732 -0.00014 0.00000 0.00091 0.00091 1.93823 A21 1.95240 0.00064 0.00000 0.00027 0.00027 1.95267 A22 1.88132 0.00014 0.00000 0.00042 0.00042 1.88174 A23 1.88848 -0.00015 0.00000 0.00030 0.00030 1.88878 A24 1.88206 -0.00021 0.00000 -0.00054 -0.00054 1.88152 D1 -3.04676 0.00055 0.00000 0.01665 0.01659 -3.03017 D2 1.07515 -0.00003 0.00000 0.00382 0.00378 1.07893 D3 -0.99088 -0.00070 0.00000 0.00306 0.00316 -0.98773 D4 -0.95127 0.00067 0.00000 0.01658 0.01652 -0.93475 D5 -3.11254 0.00009 0.00000 0.00376 0.00372 -3.10883 D6 1.10461 -0.00058 0.00000 0.00299 0.00309 1.10770 D7 1.15291 0.00066 0.00000 0.01682 0.01676 1.16967 D8 -1.00837 0.00008 0.00000 0.00400 0.00396 -1.00441 D9 -3.07440 -0.00059 0.00000 0.00323 0.00333 -3.07107 D10 -2.82744 -0.00695 0.00000 0.00000 0.00000 -2.82744 D11 1.32232 -0.00235 0.00000 0.03243 0.03241 1.35473 D12 -0.82061 -0.00223 0.00000 0.03482 0.03491 -0.78570 D13 -0.73162 -0.00279 0.00000 0.02575 0.02571 -0.70591 D14 -2.86505 0.00182 0.00000 0.05818 0.05812 -2.80693 D15 1.27520 0.00194 0.00000 0.06058 0.06062 1.33582 D16 1.37865 -0.00335 0.00000 0.02601 0.02602 1.40467 D17 -0.75477 0.00126 0.00000 0.05844 0.05843 -0.69635 D18 -2.89771 0.00138 0.00000 0.06083 0.06093 -2.83678 D19 -0.97356 0.00040 0.00000 0.01176 0.01177 -0.96179 D20 1.10715 0.00030 0.00000 0.01198 0.01200 1.11915 D21 -3.07294 0.00038 0.00000 0.01211 0.01212 -3.06082 D22 -3.06459 0.00009 0.00000 0.00285 0.00280 -3.06179 D23 -0.98388 -0.00001 0.00000 0.00308 0.00303 -0.98085 D24 1.11921 0.00006 0.00000 0.00320 0.00315 1.12236 D25 1.11069 -0.00031 0.00000 0.00114 0.00118 1.11187 D26 -3.09178 -0.00042 0.00000 0.00137 0.00140 -3.09038 D27 -0.98869 -0.00034 0.00000 0.00149 0.00153 -0.98716 Item Value Threshold Converged? Maximum Force 0.002044 0.000450 NO RMS Force 0.000595 0.000300 NO Maximum Displacement 0.077645 0.001800 NO RMS Displacement 0.021596 0.001200 NO Predicted change in Energy=-2.182739D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096912 -0.664700 -0.060403 2 6 0 0.112661 0.097520 1.260117 3 6 0 1.584386 -0.060361 1.645993 4 35 0 2.034826 0.328878 3.547263 5 6 0 -0.874509 -0.420405 2.310682 6 1 0 -1.104849 -0.493783 -0.444884 7 1 0 0.610024 -0.350933 -0.833372 8 1 0 0.025880 -1.740078 0.093285 9 1 0 -1.895854 -0.347673 1.929829 10 1 0 -0.680052 -1.470278 2.548804 11 1 0 -0.815588 0.147885 3.238100 12 1 0 -0.086440 1.160921 1.093899 13 1 0 2.232199 0.592628 1.067788 14 1 0 1.912338 -1.090715 1.525015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539050 0.000000 3 C 2.470582 1.529640 0.000000 4 Br 4.306595 2.996545 1.992294 0.000000 5 C 2.507266 1.531810 2.572472 3.248814 0.000000 6 H 1.092234 2.176924 3.433891 5.145053 2.766150 7 H 1.093476 2.197994 2.679750 4.656412 3.477606 8 H 1.093223 2.178485 2.767904 4.499601 2.732963 9 H 2.701429 2.163526 3.503595 4.303958 1.092467 10 H 2.792306 2.178784 2.816135 3.406530 1.093960 11 H 3.472306 2.185543 2.887567 2.872838 1.089279 12 H 2.159957 1.094574 2.141961 3.348292 2.145276 13 H 2.877229 2.185077 1.086452 2.501264 3.496092 14 H 2.594634 2.172766 1.088034 2.473810 2.972055 6 7 8 9 10 6 H 0.000000 7 H 1.764119 0.000000 8 H 1.766756 1.769079 0.000000 9 H 2.507249 3.730243 3.000791 0.000000 10 H 3.177446 3.788977 2.569184 1.766790 0.000000 11 H 3.749638 4.342588 3.763288 1.767520 1.764072 12 H 2.478519 2.546594 3.070772 2.499723 3.064692 13 H 3.821564 2.671361 3.355446 4.320660 3.863962 14 H 3.652431 2.793795 2.455657 3.901066 2.812952 11 12 13 14 11 H 0.000000 12 H 2.481028 0.000000 13 H 3.767898 2.387410 0.000000 14 H 3.451140 3.041519 1.773418 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5733306 1.4034699 1.2371050 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.6164804242 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.09D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000864 0.000853 0.004911 Rot= 0.999994 -0.001864 -0.000865 0.002811 Ang= -0.40 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04710065 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000789523 0.003488854 -0.002221283 2 6 -0.000998297 -0.002696211 0.002386274 3 6 -0.000501792 -0.004266343 0.000559979 4 35 0.000489195 0.003352931 -0.000810247 5 6 0.000071609 0.000019671 0.000054113 6 1 0.000066482 0.000021623 0.000033515 7 1 0.000037097 -0.000026600 -0.000017242 8 1 0.000074940 0.000004747 0.000012597 9 1 -0.000032737 0.000019042 0.000000026 10 1 -0.000008941 0.000012060 -0.000025397 11 1 -0.000011481 0.000005845 0.000016046 12 1 0.000026579 0.000035553 0.000010595 13 1 -0.000029616 0.000025105 0.000038452 14 1 0.000027438 0.000003722 -0.000037427 ------------------------------------------------------------------- Cartesian Forces: Max 0.004266343 RMS 0.001221120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004404727 RMS 0.000901785 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 56 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.17D-04 DEPred=-2.18D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 1.0163D+00 4.3634D-01 Trust test= 9.94D-01 RLast= 1.45D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00324 0.01576 0.03894 0.04159 Eigenvalues --- 0.04280 0.04564 0.04638 0.04822 0.04955 Eigenvalues --- 0.04990 0.11160 0.12062 0.12525 0.13018 Eigenvalues --- 0.13418 0.13972 0.14584 0.15264 0.16984 Eigenvalues --- 0.17505 0.18303 0.22581 0.28115 0.28659 Eigenvalues --- 0.31775 0.33387 0.33554 0.33920 0.33963 Eigenvalues --- 0.34150 0.34551 0.34664 0.34933 0.35125 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.19025200D-07 EMin= 2.48595004D-03 Quartic linear search produced a step of 0.01828. Iteration 1 RMS(Cart)= 0.00138549 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90838 0.00002 -0.00000 0.00001 0.00001 2.90839 R2 2.06402 -0.00007 0.00000 -0.00024 -0.00023 2.06379 R3 2.06637 0.00003 0.00000 0.00010 0.00010 2.06647 R4 2.06589 0.00000 -0.00000 0.00003 0.00003 2.06592 R5 2.89060 0.00001 0.00006 0.00029 0.00035 2.89095 R6 2.89470 -0.00000 0.00001 -0.00009 -0.00008 2.89462 R7 2.06844 0.00003 -0.00000 0.00006 0.00005 2.06850 R8 3.76489 -0.00001 0.00000 0.00006 0.00007 3.76496 R9 2.05310 -0.00002 -0.00000 -0.00006 -0.00007 2.05303 R10 2.05609 0.00001 -0.00001 0.00001 0.00000 2.05609 R11 2.06446 0.00003 -0.00000 0.00012 0.00012 2.06458 R12 2.06728 -0.00002 -0.00000 -0.00005 -0.00006 2.06723 R13 2.05844 0.00002 -0.00000 0.00001 0.00001 2.05845 A1 1.92857 -0.00002 0.00001 0.00008 0.00008 1.92866 A2 1.95668 0.00002 0.00001 -0.00008 -0.00008 1.95660 A3 1.92971 -0.00004 -0.00001 -0.00030 -0.00032 1.92939 A4 1.87850 0.00001 -0.00001 0.00023 0.00022 1.87872 A5 1.88291 0.00005 0.00000 0.00063 0.00063 1.88354 A6 1.88496 -0.00002 0.00001 -0.00052 -0.00051 1.88445 A7 1.87166 -0.00049 -0.00013 0.00011 -0.00002 1.87164 A8 1.91054 0.00183 0.00042 -0.00003 0.00040 1.91093 A9 1.90296 -0.00137 -0.00035 0.00047 0.00012 1.90308 A10 1.99559 -0.00009 0.00005 0.00017 0.00022 1.99581 A11 1.88977 0.00001 0.00001 -0.00064 -0.00063 1.88914 A12 1.89168 0.00000 -0.00003 -0.00007 -0.00009 1.89159 A13 2.02429 -0.00025 0.00012 -0.00107 -0.00096 2.02333 A14 1.95778 -0.00088 -0.00022 -0.00014 -0.00036 1.95742 A15 1.93874 0.00098 0.00019 0.00061 0.00080 1.93954 A16 1.82931 -0.00143 -0.00037 -0.00004 -0.00042 1.82890 A17 1.79566 0.00167 0.00033 0.00051 0.00083 1.79650 A18 1.90738 -0.00000 -0.00002 0.00019 0.00017 1.90755 A19 1.91866 0.00000 -0.00002 -0.00009 -0.00011 1.91854 A20 1.93823 -0.00002 0.00002 -0.00000 0.00001 1.93824 A21 1.95267 0.00002 0.00000 0.00014 0.00014 1.95282 A22 1.88174 0.00000 0.00001 -0.00007 -0.00006 1.88168 A23 1.88878 -0.00002 0.00001 -0.00020 -0.00019 1.88859 A24 1.88152 0.00001 -0.00001 0.00021 0.00020 1.88172 D1 -3.03017 0.00056 0.00030 -0.00121 -0.00090 -3.03108 D2 1.07893 -0.00014 0.00007 -0.00148 -0.00141 1.07753 D3 -0.98773 -0.00041 0.00006 -0.00166 -0.00160 -0.98932 D4 -0.93475 0.00057 0.00030 -0.00092 -0.00062 -0.93536 D5 -3.10883 -0.00013 0.00007 -0.00119 -0.00112 -3.10995 D6 1.10770 -0.00040 0.00006 -0.00137 -0.00131 1.10639 D7 1.16967 0.00053 0.00031 -0.00185 -0.00154 1.16813 D8 -1.00441 -0.00017 0.00007 -0.00211 -0.00204 -1.00645 D9 -3.07107 -0.00044 0.00006 -0.00230 -0.00223 -3.07330 D10 -2.82744 -0.00440 0.00000 0.00000 0.00000 -2.82744 D11 1.35473 -0.00158 0.00059 0.00098 0.00157 1.35631 D12 -0.78570 -0.00166 0.00064 0.00039 0.00103 -0.78467 D13 -0.70591 -0.00249 0.00047 0.00016 0.00063 -0.70528 D14 -2.80693 0.00033 0.00106 0.00114 0.00220 -2.80473 D15 1.33582 0.00025 0.00111 0.00055 0.00166 1.33748 D16 1.40467 -0.00254 0.00048 -0.00028 0.00020 1.40487 D17 -0.69635 0.00028 0.00107 0.00070 0.00177 -0.69457 D18 -2.83678 0.00020 0.00111 0.00011 0.00123 -2.83556 D19 -0.96179 0.00041 0.00022 -0.00262 -0.00241 -0.96420 D20 1.11915 0.00040 0.00022 -0.00277 -0.00255 1.11660 D21 -3.06082 0.00041 0.00022 -0.00240 -0.00218 -3.06300 D22 -3.06179 -0.00024 0.00005 -0.00287 -0.00282 -3.06461 D23 -0.98085 -0.00024 0.00006 -0.00301 -0.00296 -0.98381 D24 1.12236 -0.00023 0.00006 -0.00265 -0.00259 1.11977 D25 1.11187 -0.00019 0.00002 -0.00211 -0.00209 1.10978 D26 -3.09038 -0.00019 0.00003 -0.00225 -0.00223 -3.09260 D27 -0.98716 -0.00018 0.00003 -0.00189 -0.00186 -0.98902 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.005508 0.001800 NO RMS Displacement 0.001386 0.001200 NO Predicted change in Energy=-5.127044D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096979 -0.665188 -0.060485 2 6 0 0.112615 0.097053 1.260026 3 6 0 1.584581 -0.060669 1.645781 4 35 0 2.033357 0.329009 3.547393 5 6 0 -0.874619 -0.420114 2.310847 6 1 0 -1.105147 -0.495214 -0.444426 7 1 0 0.609507 -0.350811 -0.833690 8 1 0 0.027580 -1.740378 0.093202 9 1 0 -1.896180 -0.344758 1.930906 10 1 0 -0.682211 -1.470687 2.547401 11 1 0 -0.813934 0.146973 3.238894 12 1 0 -0.085935 1.160583 1.093790 13 1 0 2.231750 0.593659 1.068435 14 1 0 1.913725 -1.090553 1.524041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539055 0.000000 3 C 2.470715 1.529826 0.000000 4 Br 4.306222 2.995848 1.992330 0.000000 5 C 2.507588 1.531769 2.572776 3.247546 0.000000 6 H 1.092110 2.176897 3.434011 5.144334 2.765919 7 H 1.093527 2.197984 2.680062 4.656544 3.477865 8 H 1.093237 2.178270 2.766980 4.498549 2.734046 9 H 2.702857 2.163454 3.503955 4.302123 1.092530 10 H 2.791485 2.178736 2.817696 3.407815 1.093930 11 H 3.472684 2.185613 2.886866 2.869735 1.089285 12 H 2.160073 1.094602 2.141675 3.347101 2.145193 13 H 2.877870 2.184962 1.086417 2.500927 3.495833 14 H 2.595108 2.173502 1.088034 2.474555 2.973788 6 7 8 9 10 6 H 0.000000 7 H 1.764205 0.000000 8 H 1.767073 1.768803 0.000000 9 H 2.508101 3.731153 3.004291 0.000000 10 H 3.175129 3.788724 2.568974 1.766778 0.000000 11 H 3.750207 4.342801 3.763724 1.767453 1.764182 12 H 2.479227 2.546200 3.070771 2.498760 3.064655 13 H 3.822208 2.672410 3.355171 4.320219 3.865234 14 H 3.652790 2.794118 2.455018 3.903477 2.816141 11 12 13 14 11 H 0.000000 12 H 2.481705 0.000000 13 H 3.766512 2.386150 0.000000 14 H 3.451423 3.041606 1.773495 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5716958 1.4040326 1.2374820 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.6424781396 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.09D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000115 -0.000677 -0.000486 Rot= 1.000000 0.000065 0.000139 -0.000017 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) = -2732.04710118 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000924397 0.003471289 -0.002161654 2 6 -0.000886190 -0.002664119 0.002358757 3 6 -0.000598179 -0.004129590 0.000615170 4 35 0.000563055 0.003298141 -0.000810242 5 6 -0.000007226 0.000009758 -0.000003587 6 1 0.000005394 0.000000824 -0.000000407 7 1 0.000001489 -0.000002200 -0.000000313 8 1 0.000002907 0.000000637 0.000000873 9 1 -0.000000585 0.000000663 -0.000001049 10 1 0.000000536 -0.000001809 -0.000000972 11 1 -0.000001626 -0.000002217 -0.000004403 12 1 0.000001528 0.000015372 0.000001873 13 1 -0.000003371 0.000001544 0.000001061 14 1 -0.000002129 0.000001705 0.000004894 ------------------------------------------------------------------- Cartesian Forces: Max 0.004129590 RMS 0.001201836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004351184 RMS 0.000890080 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 56 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.26D-07 DEPred=-5.13D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 9.70D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00253 0.00321 0.01520 0.03901 0.04188 Eigenvalues --- 0.04265 0.04571 0.04617 0.04823 0.04959 Eigenvalues --- 0.04982 0.11158 0.12060 0.12369 0.13013 Eigenvalues --- 0.13371 0.13975 0.14583 0.15260 0.16967 Eigenvalues --- 0.17547 0.18252 0.22928 0.28105 0.28671 Eigenvalues --- 0.31815 0.33384 0.33597 0.33883 0.33983 Eigenvalues --- 0.34156 0.34477 0.34666 0.35052 0.35152 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.64343716D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01603 -0.01603 Iteration 1 RMS(Cart)= 0.00010864 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90839 0.00001 0.00000 0.00003 0.00003 2.90843 R2 2.06379 -0.00000 -0.00000 -0.00001 -0.00002 2.06377 R3 2.06647 0.00000 0.00000 -0.00000 0.00000 2.06647 R4 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R5 2.89095 -0.00000 0.00001 -0.00001 -0.00001 2.89094 R6 2.89462 -0.00000 -0.00000 -0.00002 -0.00002 2.89461 R7 2.06850 0.00001 0.00000 0.00005 0.00005 2.06854 R8 3.76496 -0.00000 0.00000 -0.00001 -0.00000 3.76495 R9 2.05303 -0.00000 -0.00000 -0.00001 -0.00001 2.05302 R10 2.05609 -0.00000 0.00000 -0.00001 -0.00001 2.05608 R11 2.06458 0.00000 0.00000 -0.00000 0.00000 2.06458 R12 2.06723 0.00000 -0.00000 0.00001 0.00001 2.06723 R13 2.05845 -0.00000 0.00000 -0.00001 -0.00001 2.05844 A1 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A2 1.95660 0.00000 -0.00000 0.00000 0.00000 1.95660 A3 1.92939 -0.00000 -0.00001 -0.00002 -0.00002 1.92937 A4 1.87872 -0.00000 0.00000 -0.00000 0.00000 1.87872 A5 1.88354 0.00000 0.00001 0.00002 0.00003 1.88357 A6 1.88445 -0.00000 -0.00001 -0.00001 -0.00002 1.88443 A7 1.87164 -0.00048 -0.00000 0.00004 0.00004 1.87167 A8 1.91093 0.00177 0.00001 -0.00003 -0.00003 1.91091 A9 1.90308 -0.00136 0.00000 -0.00000 0.00000 1.90308 A10 1.99581 -0.00006 0.00000 0.00013 0.00014 1.99595 A11 1.88914 0.00001 -0.00001 -0.00009 -0.00010 1.88904 A12 1.89159 0.00001 -0.00000 -0.00005 -0.00005 1.89154 A13 2.02333 -0.00002 -0.00002 -0.00003 -0.00004 2.02329 A14 1.95742 -0.00089 -0.00001 -0.00002 -0.00003 1.95740 A15 1.93954 0.00090 0.00001 0.00002 0.00003 1.93957 A16 1.82890 -0.00150 -0.00001 0.00002 0.00001 1.82891 A17 1.79650 0.00157 0.00001 -0.00003 -0.00001 1.79648 A18 1.90755 0.00001 0.00000 0.00004 0.00004 1.90760 A19 1.91854 -0.00000 -0.00000 -0.00003 -0.00003 1.91852 A20 1.93824 -0.00000 0.00000 0.00000 0.00000 1.93824 A21 1.95282 0.00000 0.00000 0.00002 0.00002 1.95284 A22 1.88168 0.00000 -0.00000 -0.00000 -0.00000 1.88168 A23 1.88859 -0.00000 -0.00000 0.00000 -0.00000 1.88859 A24 1.88172 0.00000 0.00000 0.00001 0.00001 1.88173 D1 -3.03108 0.00056 -0.00001 0.00025 0.00024 -3.03084 D2 1.07753 -0.00016 -0.00002 0.00008 0.00006 1.07759 D3 -0.98932 -0.00040 -0.00003 0.00016 0.00014 -0.98919 D4 -0.93536 0.00056 -0.00001 0.00025 0.00024 -0.93512 D5 -3.10995 -0.00016 -0.00002 0.00008 0.00007 -3.10988 D6 1.10639 -0.00040 -0.00002 0.00016 0.00014 1.10653 D7 1.16813 0.00056 -0.00002 0.00023 0.00021 1.16833 D8 -1.00645 -0.00016 -0.00003 0.00006 0.00003 -1.00642 D9 -3.07330 -0.00040 -0.00004 0.00014 0.00010 -3.07320 D10 -2.82744 -0.00435 0.00000 0.00000 -0.00000 -2.82744 D11 1.35631 -0.00161 0.00003 0.00001 0.00003 1.35634 D12 -0.78467 -0.00164 0.00002 -0.00004 -0.00003 -0.78470 D13 -0.70528 -0.00248 0.00001 0.00007 0.00008 -0.70521 D14 -2.80473 0.00026 0.00004 0.00008 0.00011 -2.80461 D15 1.33748 0.00023 0.00003 0.00003 0.00005 1.33753 D16 1.40487 -0.00250 0.00000 0.00003 0.00003 1.40490 D17 -0.69457 0.00024 0.00003 0.00004 0.00007 -0.69451 D18 -2.83556 0.00021 0.00002 -0.00001 0.00001 -2.83555 D19 -0.96420 0.00042 -0.00004 -0.00000 -0.00004 -0.96424 D20 1.11660 0.00042 -0.00004 -0.00002 -0.00006 1.11654 D21 -3.06300 0.00042 -0.00003 0.00000 -0.00003 -3.06303 D22 -3.06461 -0.00022 -0.00005 -0.00012 -0.00016 -3.06477 D23 -0.98381 -0.00022 -0.00005 -0.00014 -0.00018 -0.98399 D24 1.11977 -0.00022 -0.00004 -0.00011 -0.00015 1.11962 D25 1.10978 -0.00020 -0.00003 -0.00005 -0.00009 1.10970 D26 -3.09260 -0.00020 -0.00004 -0.00007 -0.00011 -3.09271 D27 -0.98902 -0.00020 -0.00003 -0.00005 -0.00008 -0.98910 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000304 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-1.450499D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5391 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0921 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5298 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5318 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0946 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9923 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0864 -DE/DX = 0.0 ! ! R10 R(3,14) 1.088 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0925 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0939 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0893 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.5039 -DE/DX = 0.0 ! ! A2 A(2,1,7) 112.105 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.5458 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.6428 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.9189 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9709 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.2369 -DE/DX = -0.0005 ! ! A8 A(1,2,5) 109.4885 -DE/DX = 0.0018 ! ! A9 A(1,2,12) 109.0383 -DE/DX = -0.0014 ! ! A10 A(3,2,5) 114.3518 -DE/DX = -0.0001 ! ! A11 A(3,2,12) 108.2399 -DE/DX = 0.0 ! ! A12 A(5,2,12) 108.3802 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.9281 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.1521 -DE/DX = -0.0009 ! ! A15 A(2,3,14) 111.1276 -DE/DX = 0.0009 ! ! A16 A(4,3,13) 104.7881 -DE/DX = -0.0015 ! ! A17 A(4,3,14) 102.9317 -DE/DX = 0.0016 ! ! A18 A(13,3,14) 109.2946 -DE/DX = 0.0 ! ! A19 A(2,5,9) 109.9245 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.053 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.8882 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.8125 -DE/DX = 0.0 ! ! A23 A(9,5,11) 108.2081 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.8146 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -173.6679 -DE/DX = 0.0006 ! ! D2 D(6,1,2,5) 61.7377 -DE/DX = -0.0002 ! ! D3 D(6,1,2,12) -56.6841 -DE/DX = -0.0004 ! ! D4 D(7,1,2,3) -53.5924 -DE/DX = 0.0006 ! ! D5 D(7,1,2,5) -178.1868 -DE/DX = -0.0002 ! ! D6 D(7,1,2,12) 63.3914 -DE/DX = -0.0004 ! ! D7 D(8,1,2,3) 66.9289 -DE/DX = 0.0006 ! ! D8 D(8,1,2,5) -57.6655 -DE/DX = -0.0002 ! ! D9 D(8,1,2,12) -176.0873 -DE/DX = -0.0004 ! ! D10 D(1,2,3,4) -162.0001 -DE/DX = -0.0044 ! ! D11 D(1,2,3,13) 77.7107 -DE/DX = -0.0016 ! ! D12 D(1,2,3,14) -44.9584 -DE/DX = -0.0016 ! ! D13 D(5,2,3,4) -40.4098 -DE/DX = -0.0025 ! ! D14 D(5,2,3,13) -160.6989 -DE/DX = 0.0003 ! ! D15 D(5,2,3,14) 76.6319 -DE/DX = 0.0002 ! ! D16 D(12,2,3,4) 80.493 -DE/DX = -0.0025 ! ! D17 D(12,2,3,13) -39.7961 -DE/DX = 0.0002 ! ! D18 D(12,2,3,14) -162.4653 -DE/DX = 0.0002 ! ! D19 D(1,2,5,9) -55.2444 -DE/DX = 0.0004 ! ! D20 D(1,2,5,10) 63.9766 -DE/DX = 0.0004 ! ! D21 D(1,2,5,11) -175.497 -DE/DX = 0.0004 ! ! D22 D(3,2,5,9) -175.5891 -DE/DX = -0.0002 ! ! D23 D(3,2,5,10) -56.3681 -DE/DX = -0.0002 ! ! D24 D(3,2,5,11) 64.1583 -DE/DX = -0.0002 ! ! D25 D(12,2,5,9) 63.5858 -DE/DX = -0.0002 ! ! D26 D(12,2,5,10) -177.1932 -DE/DX = -0.0002 ! ! D27 D(12,2,5,11) -56.6668 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00798398 RMS(Int)= 0.00621733 Iteration 2 RMS(Cart)= 0.00007443 RMS(Int)= 0.00621709 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00621709 Iteration 1 RMS(Cart)= 0.00499851 RMS(Int)= 0.00389514 Iteration 2 RMS(Cart)= 0.00313031 RMS(Int)= 0.00432683 Iteration 3 RMS(Cart)= 0.00196049 RMS(Int)= 0.00495609 Iteration 4 RMS(Cart)= 0.00122788 RMS(Int)= 0.00544443 Iteration 5 RMS(Cart)= 0.00076906 RMS(Int)= 0.00577758 Iteration 6 RMS(Cart)= 0.00048169 RMS(Int)= 0.00599506 Iteration 7 RMS(Cart)= 0.00030170 RMS(Int)= 0.00613435 Iteration 8 RMS(Cart)= 0.00018897 RMS(Int)= 0.00622272 Iteration 9 RMS(Cart)= 0.00011836 RMS(Int)= 0.00627848 Iteration 10 RMS(Cart)= 0.00007414 RMS(Int)= 0.00631357 Iteration 11 RMS(Cart)= 0.00004644 RMS(Int)= 0.00633561 Iteration 12 RMS(Cart)= 0.00002908 RMS(Int)= 0.00634944 Iteration 13 RMS(Cart)= 0.00001822 RMS(Int)= 0.00635811 Iteration 14 RMS(Cart)= 0.00001141 RMS(Int)= 0.00636354 Iteration 15 RMS(Cart)= 0.00000715 RMS(Int)= 0.00636695 Iteration 16 RMS(Cart)= 0.00000448 RMS(Int)= 0.00636908 Iteration 17 RMS(Cart)= 0.00000280 RMS(Int)= 0.00637042 Iteration 18 RMS(Cart)= 0.00000176 RMS(Int)= 0.00637125 Iteration 19 RMS(Cart)= 0.00000110 RMS(Int)= 0.00637178 Iteration 20 RMS(Cart)= 0.00000069 RMS(Int)= 0.00637211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103280 -0.672984 -0.050544 2 6 0 0.118387 0.112399 1.254396 3 6 0 1.590297 -0.040081 1.642452 4 35 0 2.023720 0.278410 3.560936 5 6 0 -0.869763 -0.415632 2.298926 6 1 0 -1.115515 -0.511120 -0.427212 7 1 0 0.594915 -0.371100 -0.836182 8 1 0 0.024531 -1.745173 0.120542 9 1 0 -1.890194 -0.345547 1.914952 10 1 0 -0.671328 -1.465863 2.532021 11 1 0 -0.816801 0.148052 3.229511 12 1 0 -0.084771 1.175959 1.093840 13 1 0 2.246740 0.613330 1.074610 14 1 0 1.911171 -1.071744 1.513867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539100 0.000000 3 C 2.476894 1.529823 0.000000 4 Br 4.297914 2.996328 1.992454 0.000000 5 C 2.484700 1.531764 2.573693 3.232121 0.000000 6 H 1.092107 2.176946 3.439012 5.136484 2.738857 7 H 1.093543 2.198036 2.691465 4.668832 3.460660 8 H 1.093250 2.178303 2.770410 4.464073 2.704219 9 H 2.676462 2.163434 3.504481 4.291539 1.092533 10 H 2.760612 2.178735 2.817647 3.371118 1.093936 11 H 3.455716 2.185618 2.889338 2.862760 1.089280 12 H 2.174522 1.094628 2.141397 3.367178 2.145136 13 H 2.905714 2.193888 1.086420 2.518676 3.502900 14 H 2.581550 2.164161 1.088035 2.454806 2.963173 6 7 8 9 10 6 H 0.000000 7 H 1.764209 0.000000 8 H 1.767095 1.768823 0.000000 9 H 2.472503 3.707446 2.974059 0.000000 10 H 3.141002 3.761206 2.525364 1.766781 0.000000 11 H 3.727648 4.335011 3.736017 1.767450 1.764192 12 H 2.494447 2.565219 3.080952 2.499751 3.064578 13 H 3.850275 2.710859 3.378017 4.328954 3.868102 14 H 3.639081 2.783192 2.440137 3.890836 2.803795 11 12 13 14 11 H 0.000000 12 H 2.480635 0.000000 13 H 3.774304 2.398513 0.000000 14 H 3.445746 3.035189 1.773423 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.6101012 1.4081561 1.2431318 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.0272048336 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.98D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.009187 0.022620 0.003396 Rot= 0.999976 -0.005381 0.001848 0.003915 Ang= -0.79 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04612278 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002590694 0.005641350 -0.004175136 2 6 -0.002450852 -0.004196945 0.003309908 3 6 -0.001357323 -0.008756504 0.001235043 4 35 0.001140889 0.005067400 -0.000843261 5 6 0.000149771 0.001282121 0.002237270 6 1 0.000119041 0.000088817 0.000009825 7 1 -0.000023741 -0.000226885 -0.000400698 8 1 0.000101095 0.000290498 0.000288984 9 1 0.000138386 0.000084856 -0.000066181 10 1 0.000054713 0.000151222 -0.000008762 11 1 -0.000297033 -0.000153793 0.000240218 12 1 -0.000491328 -0.000485765 -0.001416398 13 1 -0.000309089 0.000949246 0.001020420 14 1 0.000634776 0.000264382 -0.001431231 ------------------------------------------------------------------- Cartesian Forces: Max 0.008756504 RMS 0.002250045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007283490 RMS 0.001602644 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 57 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00253 0.00321 0.01518 0.03896 0.04192 Eigenvalues --- 0.04273 0.04572 0.04617 0.04821 0.04957 Eigenvalues --- 0.04975 0.11167 0.12060 0.12381 0.13021 Eigenvalues --- 0.13367 0.13974 0.14584 0.15263 0.16954 Eigenvalues --- 0.17550 0.18230 0.22917 0.28092 0.28671 Eigenvalues --- 0.31795 0.33384 0.33597 0.33883 0.33980 Eigenvalues --- 0.34156 0.34477 0.34667 0.35042 0.35154 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.37236833D-04 EMin= 2.53052087D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02177786 RMS(Int)= 0.00039823 Iteration 2 RMS(Cart)= 0.00038678 RMS(Int)= 0.00006403 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00006403 Iteration 1 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000317 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90848 0.00027 0.00000 0.00022 0.00022 2.90870 R2 2.06378 -0.00010 0.00000 -0.00009 -0.00009 2.06370 R3 2.06650 0.00021 0.00000 0.00010 0.00010 2.06660 R4 2.06594 -0.00023 0.00000 -0.00015 -0.00015 2.06580 R5 2.89095 0.00035 0.00000 0.00355 0.00355 2.89449 R6 2.89461 0.00114 0.00000 0.00033 0.00033 2.89494 R7 2.06855 -0.00017 0.00000 0.00024 0.00024 2.06878 R8 3.76519 0.00025 0.00000 0.00037 0.00037 3.76557 R9 2.05304 -0.00015 0.00000 -0.00017 -0.00017 2.05286 R10 2.05609 0.00011 0.00000 -0.00035 -0.00035 2.05574 R11 2.06459 -0.00010 0.00000 0.00008 0.00008 2.06467 R12 2.06724 -0.00014 0.00000 -0.00030 -0.00030 2.06694 R13 2.05844 0.00011 0.00000 -0.00017 -0.00017 2.05827 A1 1.92867 -0.00007 0.00000 0.00056 0.00056 1.92924 A2 1.95660 0.00070 0.00000 0.00035 0.00035 1.95695 A3 1.92937 -0.00061 0.00000 -0.00124 -0.00124 1.92812 A4 1.87871 -0.00023 0.00000 -0.00031 -0.00032 1.87840 A5 1.88356 0.00026 0.00000 0.00089 0.00089 1.88445 A6 1.88444 -0.00005 0.00000 -0.00021 -0.00021 1.88423 A7 1.87840 -0.00199 0.00000 -0.00640 -0.00659 1.87181 A8 1.88531 0.00502 0.00000 0.02319 0.02321 1.90851 A9 1.92273 -0.00274 0.00000 -0.01886 -0.01888 1.90385 A10 1.99693 -0.00097 0.00000 0.00400 0.00396 2.00089 A11 1.88874 0.00113 0.00000 -0.00075 -0.00087 1.88788 A12 1.89149 -0.00060 0.00000 -0.00242 -0.00229 1.88920 A13 2.02373 0.00075 0.00000 0.00580 0.00562 2.02935 A14 1.97015 -0.00190 0.00000 -0.01235 -0.01238 1.95777 A15 1.92653 0.00177 0.00000 0.01156 0.01146 1.93799 A16 1.85010 -0.00278 0.00000 -0.02028 -0.02037 1.82973 A17 1.77339 0.00251 0.00000 0.01839 0.01815 1.79154 A18 1.90743 -0.00005 0.00000 -0.00115 -0.00110 1.90633 A19 1.91852 -0.00029 0.00000 -0.00162 -0.00162 1.91690 A20 1.93824 -0.00014 0.00000 0.00097 0.00097 1.93921 A21 1.95284 0.00063 0.00000 0.00045 0.00045 1.95329 A22 1.88168 0.00014 0.00000 0.00038 0.00038 1.88206 A23 1.88859 -0.00015 0.00000 0.00007 0.00007 1.88865 A24 1.88174 -0.00020 0.00000 -0.00024 -0.00024 1.88149 D1 -3.03894 0.00059 0.00000 0.01663 0.01658 -3.02236 D2 1.07976 -0.00005 0.00000 0.00169 0.00165 1.08141 D3 -0.98327 -0.00074 0.00000 0.00158 0.00167 -0.98159 D4 -0.94323 0.00071 0.00000 0.01685 0.01680 -0.92642 D5 -3.10772 0.00008 0.00000 0.00191 0.00187 -3.10585 D6 1.11244 -0.00061 0.00000 0.00180 0.00190 1.11434 D7 1.16025 0.00070 0.00000 0.01596 0.01591 1.17615 D8 -1.00424 0.00006 0.00000 0.00102 0.00098 -1.00327 D9 -3.06727 -0.00063 0.00000 0.00091 0.00100 -3.06627 D10 -2.76460 -0.00728 0.00000 0.00000 -0.00000 -2.76461 D11 1.37949 -0.00246 0.00000 0.03367 0.03365 1.41315 D12 -0.76087 -0.00234 0.00000 0.03541 0.03551 -0.72537 D13 -0.66943 -0.00296 0.00000 0.02733 0.02728 -0.64214 D14 -2.80851 0.00187 0.00000 0.06101 0.06094 -2.74758 D15 1.33431 0.00198 0.00000 0.06275 0.06279 1.39710 D16 1.44104 -0.00354 0.00000 0.02632 0.02631 1.46735 D17 -0.69804 0.00129 0.00000 0.05999 0.05997 -0.63808 D18 -2.83841 0.00140 0.00000 0.06173 0.06182 -2.77659 D19 -0.97029 0.00045 0.00000 0.00800 0.00803 -0.96227 D20 1.11048 0.00035 0.00000 0.00804 0.00807 1.11855 D21 -3.06909 0.00043 0.00000 0.00871 0.00874 -3.06035 D22 -3.06162 0.00004 0.00000 -0.00288 -0.00293 -3.06455 D23 -0.98084 -0.00006 0.00000 -0.00283 -0.00289 -0.98374 D24 1.12277 0.00001 0.00000 -0.00216 -0.00222 1.12055 D25 1.11262 -0.00033 0.00000 -0.00279 -0.00276 1.10986 D26 -3.08979 -0.00043 0.00000 -0.00275 -0.00272 -3.09251 D27 -0.98618 -0.00035 0.00000 -0.00207 -0.00204 -0.98822 Item Value Threshold Converged? Maximum Force 0.002057 0.000450 NO RMS Force 0.000596 0.000300 NO Maximum Displacement 0.077738 0.001800 NO RMS Displacement 0.021733 0.001200 NO Predicted change in Energy=-2.231367D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097521 -0.677883 -0.055161 2 6 0 0.112069 0.098968 1.256999 3 6 0 1.587341 -0.048740 1.641518 4 35 0 2.033131 0.251936 3.560248 5 6 0 -0.876712 -0.409007 2.311091 6 1 0 -1.104187 -0.509383 -0.443529 7 1 0 0.611561 -0.375227 -0.830761 8 1 0 0.024070 -1.751275 0.112388 9 1 0 -1.896941 -0.339089 1.926430 10 1 0 -0.683595 -1.456440 2.559960 11 1 0 -0.820221 0.168185 3.233042 12 1 0 -0.090120 1.160354 1.080755 13 1 0 2.224244 0.642140 1.096405 14 1 0 1.934990 -1.065632 1.472730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539216 0.000000 3 C 2.472509 1.531699 0.000000 4 Br 4.298304 3.003138 1.992652 0.000000 5 C 2.505709 1.531938 2.578697 3.234876 0.000000 6 H 1.092062 2.177421 3.435686 5.143209 2.765818 7 H 1.093596 2.198430 2.677854 4.657806 3.476684 8 H 1.093173 2.177447 2.771405 4.465078 2.728990 9 H 2.698035 2.162441 3.507948 4.296991 1.092575 10 H 2.790787 2.179468 2.825297 3.361506 1.093776 11 H 3.471369 2.186024 2.894194 2.873272 1.089190 12 H 2.160897 1.094753 2.142485 3.388407 2.143676 13 H 2.908463 2.186804 1.086328 2.501861 3.492320 14 H 2.572139 2.173908 1.087851 2.470496 3.006605 6 7 8 9 10 6 H 0.000000 7 H 1.764012 0.000000 8 H 1.767569 1.768667 0.000000 9 H 2.504828 3.727732 2.995880 0.000000 10 H 3.177225 3.787273 2.564825 1.766930 0.000000 11 H 3.749254 4.342786 3.759738 1.767452 1.763834 12 H 2.477861 2.550345 3.070564 2.495616 3.063963 13 H 3.843937 2.711042 3.396689 4.316934 3.873184 14 H 3.635665 2.744849 2.443820 3.926500 2.862130 11 12 13 14 11 H 0.000000 12 H 2.479876 0.000000 13 H 3.749482 2.371724 0.000000 14 H 3.494594 3.034755 1.772505 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5377290 1.4080017 1.2406708 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.7176221782 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.03D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.001131 -0.000217 0.004613 Rot= 0.999994 -0.001756 -0.000938 0.002727 Ang= -0.39 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04634599 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001057436 0.003755345 -0.002278608 2 6 -0.001113086 -0.002572923 0.002494098 3 6 -0.000487810 -0.004697041 0.000426662 4 35 0.000475522 0.003599962 -0.000689592 5 6 0.000070373 -0.000026882 0.000035844 6 1 -0.000036503 -0.000016959 -0.000000404 7 1 0.000000903 0.000013718 0.000005163 8 1 -0.000004138 -0.000015522 -0.000001184 9 1 0.000005740 0.000003416 0.000011038 10 1 -0.000005924 0.000017026 -0.000003745 11 1 0.000012493 0.000026514 0.000048177 12 1 0.000000616 -0.000123878 -0.000041078 13 1 0.000002014 0.000032730 0.000045707 14 1 0.000022363 0.000004495 -0.000052079 ------------------------------------------------------------------- Cartesian Forces: Max 0.004697041 RMS 0.001297177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004675828 RMS 0.000957073 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 57 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.23D-04 DEPred=-2.23D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 1.0163D+00 4.4515D-01 Trust test= 1.00D+00 RLast= 1.48D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00254 0.00322 0.01535 0.03893 0.04183 Eigenvalues --- 0.04265 0.04567 0.04619 0.04821 0.04958 Eigenvalues --- 0.04970 0.11156 0.12060 0.12291 0.13028 Eigenvalues --- 0.13365 0.13956 0.14584 0.15267 0.16931 Eigenvalues --- 0.17521 0.18230 0.22945 0.28096 0.28668 Eigenvalues --- 0.31821 0.33387 0.33595 0.33882 0.33985 Eigenvalues --- 0.34156 0.34488 0.34668 0.35040 0.35141 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.88501589D-07 EMin= 2.53556093D-03 Quartic linear search produced a step of 0.02636. Iteration 1 RMS(Cart)= 0.00119299 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000171 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90870 -0.00009 0.00001 -0.00044 -0.00043 2.90827 R2 2.06370 0.00003 -0.00000 0.00011 0.00011 2.06381 R3 2.06660 0.00000 0.00000 0.00001 0.00001 2.06661 R4 2.06580 0.00001 -0.00000 0.00005 0.00005 2.06585 R5 2.89449 0.00005 0.00009 0.00038 0.00047 2.89496 R6 2.89494 0.00000 0.00001 -0.00004 -0.00003 2.89491 R7 2.06878 -0.00011 0.00001 -0.00033 -0.00033 2.06846 R8 3.76557 -0.00001 0.00001 -0.00002 -0.00001 3.76555 R9 2.05286 -0.00000 -0.00000 0.00001 0.00000 2.05287 R10 2.05574 0.00001 -0.00001 0.00001 0.00001 2.05575 R11 2.06467 -0.00001 0.00000 -0.00002 -0.00002 2.06465 R12 2.06694 -0.00002 -0.00001 -0.00004 -0.00004 2.06689 R13 2.05827 0.00006 -0.00000 0.00012 0.00012 2.05839 A1 1.92924 0.00000 0.00001 0.00006 0.00008 1.92931 A2 1.95695 -0.00002 0.00001 -0.00019 -0.00018 1.95677 A3 1.92812 0.00001 -0.00003 0.00025 0.00022 1.92834 A4 1.87840 0.00001 -0.00001 0.00007 0.00006 1.87845 A5 1.88445 -0.00001 0.00002 -0.00024 -0.00022 1.88423 A6 1.88423 0.00001 -0.00001 0.00004 0.00004 1.88426 A7 1.87181 -0.00048 -0.00017 0.00014 -0.00003 1.87178 A8 1.90851 0.00200 0.00061 0.00017 0.00078 1.90929 A9 1.90385 -0.00151 -0.00050 0.00004 -0.00046 1.90339 A10 2.00089 -0.00023 0.00010 -0.00085 -0.00075 2.00014 A11 1.88788 0.00008 -0.00002 0.00024 0.00021 1.88809 A12 1.88920 0.00003 -0.00006 0.00030 0.00024 1.88944 A13 2.02935 -0.00019 0.00015 -0.00069 -0.00054 2.02881 A14 1.95777 -0.00091 -0.00033 0.00020 -0.00013 1.95765 A15 1.93799 0.00101 0.00030 0.00014 0.00044 1.93843 A16 1.82973 -0.00155 -0.00054 -0.00015 -0.00069 1.82904 A17 1.79154 0.00175 0.00048 0.00041 0.00089 1.79243 A18 1.90633 -0.00001 -0.00003 0.00011 0.00008 1.90641 A19 1.91690 0.00001 -0.00004 0.00021 0.00017 1.91707 A20 1.93921 0.00000 0.00003 -0.00002 0.00000 1.93922 A21 1.95329 -0.00001 0.00001 -0.00013 -0.00012 1.95316 A22 1.88206 -0.00000 0.00001 -0.00001 -0.00000 1.88205 A23 1.88865 -0.00000 0.00000 -0.00002 -0.00001 1.88864 A24 1.88149 -0.00000 -0.00001 -0.00003 -0.00003 1.88146 D1 -3.02236 0.00053 0.00044 -0.00271 -0.00227 -3.02463 D2 1.08141 -0.00012 0.00004 -0.00186 -0.00181 1.07959 D3 -0.98159 -0.00043 0.00004 -0.00233 -0.00229 -0.98388 D4 -0.92642 0.00053 0.00044 -0.00271 -0.00227 -0.92869 D5 -3.10585 -0.00012 0.00005 -0.00186 -0.00181 -3.10765 D6 1.11434 -0.00043 0.00005 -0.00233 -0.00228 1.11206 D7 1.17615 0.00053 0.00042 -0.00261 -0.00219 1.17396 D8 -1.00327 -0.00011 0.00003 -0.00176 -0.00173 -1.00500 D9 -3.06627 -0.00043 0.00003 -0.00223 -0.00220 -3.06847 D10 -2.76461 -0.00468 -0.00000 0.00000 0.00000 -2.76460 D11 1.41315 -0.00169 0.00089 0.00057 0.00146 1.41460 D12 -0.72537 -0.00176 0.00094 0.00018 0.00112 -0.72425 D13 -0.64214 -0.00263 0.00072 -0.00024 0.00048 -0.64166 D14 -2.74758 0.00036 0.00161 0.00033 0.00194 -2.74564 D15 1.39710 0.00029 0.00165 -0.00005 0.00160 1.39870 D16 1.46735 -0.00268 0.00069 -0.00024 0.00045 1.46781 D17 -0.63808 0.00030 0.00158 0.00033 0.00191 -0.63617 D18 -2.77659 0.00023 0.00163 -0.00006 0.00157 -2.77502 D19 -0.96227 0.00045 0.00021 -0.00139 -0.00118 -0.96345 D20 1.11855 0.00045 0.00021 -0.00128 -0.00107 1.11748 D21 -3.06035 0.00045 0.00023 -0.00143 -0.00120 -3.06154 D22 -3.06455 -0.00025 -0.00008 -0.00112 -0.00120 -3.06575 D23 -0.98374 -0.00024 -0.00008 -0.00102 -0.00109 -0.98483 D24 1.12055 -0.00025 -0.00006 -0.00116 -0.00122 1.11934 D25 1.10986 -0.00022 -0.00007 -0.00108 -0.00115 1.10871 D26 -3.09251 -0.00021 -0.00007 -0.00097 -0.00105 -3.09355 D27 -0.98822 -0.00022 -0.00005 -0.00112 -0.00117 -0.98939 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.003600 0.001800 NO RMS Displacement 0.001193 0.001200 YES Predicted change in Energy=-5.207859D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097427 -0.678028 -0.055433 2 6 0 0.111865 0.098756 1.256545 3 6 0 1.587210 -0.049357 1.641622 4 35 0 2.031407 0.251526 3.560681 5 6 0 -0.876526 -0.408552 2.311300 6 1 0 -1.104720 -0.511172 -0.443053 7 1 0 0.610620 -0.373877 -0.831403 8 1 0 0.025975 -1.751327 0.111560 9 1 0 -1.897054 -0.337690 1.927630 10 1 0 -0.684102 -1.456163 2.559856 11 1 0 -0.818665 0.168478 3.233341 12 1 0 -0.090048 1.159915 1.079687 13 1 0 2.224199 0.642355 1.097662 14 1 0 1.935375 -1.065957 1.472119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538988 0.000000 3 C 2.472494 1.531947 0.000000 4 Br 4.297941 3.002836 1.992645 0.000000 5 C 2.506201 1.531923 2.578272 3.233069 0.000000 6 H 1.092121 2.177320 3.435931 5.142654 2.765694 7 H 1.093603 2.198105 2.678598 4.658344 3.476980 8 H 1.093200 2.177424 2.770424 4.464261 2.730643 9 H 2.699450 2.162544 3.507853 4.294978 1.092566 10 H 2.790953 2.179440 2.825087 3.360334 1.093753 11 H 3.471714 2.185971 2.892967 2.870010 1.089253 12 H 2.160228 1.094580 2.142732 3.388374 2.143714 13 H 2.909121 2.186938 1.086330 2.501276 3.491679 14 H 2.572196 2.174446 1.087854 2.471250 3.007190 6 7 8 9 10 6 H 0.000000 7 H 1.764102 0.000000 8 H 1.767499 1.768716 0.000000 9 H 2.505599 3.728539 2.999087 0.000000 10 H 3.176065 3.787913 2.566220 1.766903 0.000000 11 H 3.749617 4.342712 3.760929 1.767487 1.763845 12 H 2.478069 2.548669 3.070189 2.495416 3.063930 13 H 3.845273 2.712499 3.396219 4.316718 3.872984 14 H 3.635636 2.745936 2.442676 3.927515 2.863056 11 12 13 14 11 H 0.000000 12 H 2.480334 0.000000 13 H 3.747626 2.371482 0.000000 14 H 3.494348 3.034937 1.772560 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5378843 1.4085665 1.2411061 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.7526466193 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.03D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000125 -0.000279 -0.000451 Rot= 1.000000 0.000002 0.000191 0.000048 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) = -2732.04634651 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000972323 0.003658602 -0.002324270 2 6 -0.000957313 -0.002697434 0.002604540 3 6 -0.000541034 -0.004487054 0.000394336 4 35 0.000536006 0.003544656 -0.000681203 5 6 0.000000918 -0.000006135 0.000004476 6 1 -0.000003015 -0.000005026 0.000001173 7 1 -0.000003343 0.000001359 0.000005549 8 1 -0.000003342 -0.000004941 -0.000000008 9 1 -0.000002943 -0.000000232 -0.000002550 10 1 -0.000001195 0.000003514 -0.000001043 11 1 -0.000002331 0.000001324 -0.000003172 12 1 0.000001790 -0.000011883 0.000000772 13 1 0.000004954 -0.000000811 0.000002282 14 1 -0.000001477 0.000004062 -0.000000884 ------------------------------------------------------------------- Cartesian Forces: Max 0.004487054 RMS 0.001278089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004601802 RMS 0.000940853 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 57 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.25D-07 DEPred=-5.21D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 8.49D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00253 0.00320 0.01502 0.03930 0.04184 Eigenvalues --- 0.04284 0.04569 0.04615 0.04833 0.04940 Eigenvalues --- 0.04969 0.11161 0.12052 0.12299 0.13012 Eigenvalues --- 0.13265 0.14007 0.14574 0.15260 0.16911 Eigenvalues --- 0.17582 0.18126 0.22930 0.28100 0.28677 Eigenvalues --- 0.32121 0.33384 0.33567 0.33828 0.33980 Eigenvalues --- 0.34152 0.34410 0.34667 0.35110 0.35548 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.14982087D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03519 -0.03519 Iteration 1 RMS(Cart)= 0.00010209 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000045 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90827 0.00000 -0.00002 0.00001 -0.00001 2.90826 R2 2.06381 0.00000 0.00000 0.00000 0.00001 2.06382 R3 2.06661 -0.00001 0.00000 -0.00002 -0.00002 2.06659 R4 2.06585 0.00000 0.00000 0.00001 0.00001 2.06586 R5 2.89496 0.00002 0.00002 0.00003 0.00005 2.89501 R6 2.89491 0.00000 -0.00000 0.00002 0.00002 2.89493 R7 2.06846 -0.00001 -0.00001 -0.00002 -0.00003 2.06842 R8 3.76555 -0.00000 -0.00000 -0.00003 -0.00003 3.76552 R9 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 R10 2.05575 -0.00000 0.00000 -0.00001 -0.00001 2.05574 R11 2.06465 0.00000 -0.00000 0.00001 0.00001 2.06466 R12 2.06689 -0.00000 -0.00000 -0.00001 -0.00001 2.06688 R13 2.05839 -0.00000 0.00000 -0.00001 -0.00000 2.05839 A1 1.92931 0.00000 0.00000 -0.00003 -0.00003 1.92929 A2 1.95677 -0.00000 -0.00001 -0.00000 -0.00001 1.95676 A3 1.92834 0.00000 0.00001 0.00003 0.00003 1.92837 A4 1.87845 0.00000 0.00000 0.00002 0.00002 1.87848 A5 1.88423 -0.00000 -0.00001 -0.00004 -0.00005 1.88418 A6 1.88426 0.00000 0.00000 0.00003 0.00003 1.88430 A7 1.87178 -0.00049 -0.00000 0.00009 0.00009 1.87187 A8 1.90929 0.00187 0.00003 -0.00005 -0.00002 1.90927 A9 1.90339 -0.00145 -0.00002 -0.00001 -0.00003 1.90336 A10 2.00014 -0.00008 -0.00003 0.00002 -0.00001 2.00013 A11 1.88809 0.00001 0.00001 -0.00003 -0.00002 1.88807 A12 1.88944 0.00002 0.00001 -0.00002 -0.00001 1.88943 A13 2.02881 -0.00001 -0.00002 0.00005 0.00003 2.02884 A14 1.95765 -0.00094 -0.00000 0.00003 0.00003 1.95768 A15 1.93843 0.00095 0.00002 -0.00005 -0.00003 1.93839 A16 1.82904 -0.00158 -0.00002 -0.00000 -0.00003 1.82901 A17 1.79243 0.00166 0.00003 -0.00001 0.00002 1.79245 A18 1.90641 0.00001 0.00000 -0.00003 -0.00003 1.90638 A19 1.91707 -0.00000 0.00001 -0.00003 -0.00002 1.91705 A20 1.93922 0.00000 0.00000 0.00001 0.00001 1.93923 A21 1.95316 -0.00000 -0.00000 0.00000 0.00000 1.95317 A22 1.88205 0.00000 -0.00000 -0.00000 -0.00000 1.88205 A23 1.88864 0.00000 -0.00000 -0.00001 -0.00001 1.88863 A24 1.88146 0.00000 -0.00000 0.00002 0.00002 1.88147 D1 -3.02463 0.00058 -0.00008 -0.00011 -0.00019 -3.02482 D2 1.07959 -0.00017 -0.00006 -0.00017 -0.00023 1.07936 D3 -0.98388 -0.00042 -0.00008 -0.00010 -0.00018 -0.98406 D4 -0.92869 0.00058 -0.00008 -0.00011 -0.00019 -0.92888 D5 -3.10765 -0.00017 -0.00006 -0.00017 -0.00023 -3.10788 D6 1.11206 -0.00042 -0.00008 -0.00010 -0.00018 1.11188 D7 1.17396 0.00059 -0.00008 -0.00006 -0.00014 1.17383 D8 -1.00500 -0.00016 -0.00006 -0.00011 -0.00017 -1.00517 D9 -3.06847 -0.00042 -0.00008 -0.00005 -0.00013 -3.06860 D10 -2.76460 -0.00460 0.00000 0.00000 -0.00000 -2.76461 D11 1.41460 -0.00170 0.00005 -0.00007 -0.00001 1.41459 D12 -0.72425 -0.00173 0.00004 -0.00001 0.00003 -0.72422 D13 -0.64166 -0.00263 0.00002 0.00001 0.00003 -0.64163 D14 -2.74564 0.00027 0.00007 -0.00005 0.00002 -2.74562 D15 1.39870 0.00024 0.00006 0.00000 0.00006 1.39876 D16 1.46781 -0.00265 0.00002 -0.00002 -0.00000 1.46780 D17 -0.63617 0.00025 0.00007 -0.00008 -0.00002 -0.63619 D18 -2.77502 0.00022 0.00006 -0.00003 0.00002 -2.77500 D19 -0.96345 0.00045 -0.00004 0.00019 0.00015 -0.96330 D20 1.11748 0.00045 -0.00004 0.00018 0.00014 1.11762 D21 -3.06154 0.00045 -0.00004 0.00022 0.00018 -3.06137 D22 -3.06575 -0.00024 -0.00004 0.00010 0.00005 -3.06570 D23 -0.98483 -0.00024 -0.00004 0.00009 0.00005 -0.98478 D24 1.11934 -0.00024 -0.00004 0.00012 0.00008 1.11941 D25 1.10871 -0.00022 -0.00004 0.00013 0.00009 1.10880 D26 -3.09355 -0.00022 -0.00004 0.00012 0.00009 -3.09346 D27 -0.98939 -0.00021 -0.00004 0.00016 0.00012 -0.98927 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000326 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-1.326495D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.539 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0921 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0936 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5319 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5319 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0946 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9926 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0863 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0879 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0926 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0938 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0893 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.5415 -DE/DX = 0.0 ! ! A2 A(2,1,7) 112.1149 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.4857 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.6275 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.9587 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9604 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.2449 -DE/DX = -0.0005 ! ! A8 A(1,2,5) 109.3943 -DE/DX = 0.0019 ! ! A9 A(1,2,12) 109.0562 -DE/DX = -0.0014 ! ! A10 A(3,2,5) 114.5994 -DE/DX = -0.0001 ! ! A11 A(3,2,12) 108.1795 -DE/DX = 0.0 ! ! A12 A(5,2,12) 108.2569 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.2421 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.165 -DE/DX = -0.0009 ! ! A15 A(2,3,14) 111.0638 -DE/DX = 0.001 ! ! A16 A(4,3,13) 104.7962 -DE/DX = -0.0016 ! ! A17 A(4,3,14) 102.6985 -DE/DX = 0.0017 ! ! A18 A(13,3,14) 109.2293 -DE/DX = 0.0 ! ! A19 A(2,5,9) 109.84 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.109 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.9081 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.8337 -DE/DX = 0.0 ! ! A23 A(9,5,11) 108.2109 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.7996 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -173.2986 -DE/DX = 0.0006 ! ! D2 D(6,1,2,5) 61.856 -DE/DX = -0.0002 ! ! D3 D(6,1,2,12) -56.3722 -DE/DX = -0.0004 ! ! D4 D(7,1,2,3) -53.2101 -DE/DX = 0.0006 ! ! D5 D(7,1,2,5) -178.0555 -DE/DX = -0.0002 ! ! D6 D(7,1,2,12) 63.7163 -DE/DX = -0.0004 ! ! D7 D(8,1,2,3) 67.2631 -DE/DX = 0.0006 ! ! D8 D(8,1,2,5) -57.5823 -DE/DX = -0.0002 ! ! D9 D(8,1,2,12) -175.8106 -DE/DX = -0.0004 ! ! D10 D(1,2,3,4) -158.4002 -DE/DX = -0.0046 ! ! D11 D(1,2,3,13) 81.0508 -DE/DX = -0.0017 ! ! D12 D(1,2,3,14) -41.4963 -DE/DX = -0.0017 ! ! D13 D(5,2,3,4) -36.7644 -DE/DX = -0.0026 ! ! D14 D(5,2,3,13) -157.3135 -DE/DX = 0.0003 ! ! D15 D(5,2,3,14) 80.1394 -DE/DX = 0.0002 ! ! D16 D(12,2,3,4) 84.0991 -DE/DX = -0.0027 ! ! D17 D(12,2,3,13) -36.4499 -DE/DX = 0.0003 ! ! D18 D(12,2,3,14) -158.9971 -DE/DX = 0.0002 ! ! D19 D(1,2,5,9) -55.2015 -DE/DX = 0.0005 ! ! D20 D(1,2,5,10) 64.0267 -DE/DX = 0.0005 ! ! D21 D(1,2,5,11) -175.4135 -DE/DX = 0.0005 ! ! D22 D(3,2,5,9) -175.6548 -DE/DX = -0.0002 ! ! D23 D(3,2,5,10) -56.4266 -DE/DX = -0.0002 ! ! D24 D(3,2,5,11) 64.1332 -DE/DX = -0.0002 ! ! D25 D(12,2,5,9) 63.5243 -DE/DX = -0.0002 ! ! D26 D(12,2,5,10) -177.2474 -DE/DX = -0.0002 ! ! D27 D(12,2,5,11) -56.6877 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00796034 RMS(Int)= 0.00621534 Iteration 2 RMS(Cart)= 0.00007443 RMS(Int)= 0.00621510 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00621510 Iteration 1 RMS(Cart)= 0.00498100 RMS(Int)= 0.00389132 Iteration 2 RMS(Cart)= 0.00311751 RMS(Int)= 0.00432277 Iteration 3 RMS(Cart)= 0.00195126 RMS(Int)= 0.00495116 Iteration 4 RMS(Cart)= 0.00122132 RMS(Int)= 0.00543844 Iteration 5 RMS(Cart)= 0.00076445 RMS(Int)= 0.00577063 Iteration 6 RMS(Cart)= 0.00047849 RMS(Int)= 0.00598732 Iteration 7 RMS(Cart)= 0.00029950 RMS(Int)= 0.00612601 Iteration 8 RMS(Cart)= 0.00018747 RMS(Int)= 0.00621393 Iteration 9 RMS(Cart)= 0.00011734 RMS(Int)= 0.00626938 Iteration 10 RMS(Cart)= 0.00007345 RMS(Int)= 0.00630424 Iteration 11 RMS(Cart)= 0.00004597 RMS(Int)= 0.00632613 Iteration 12 RMS(Cart)= 0.00002878 RMS(Int)= 0.00633985 Iteration 13 RMS(Cart)= 0.00001801 RMS(Int)= 0.00634845 Iteration 14 RMS(Cart)= 0.00001127 RMS(Int)= 0.00635383 Iteration 15 RMS(Cart)= 0.00000706 RMS(Int)= 0.00635720 Iteration 16 RMS(Cart)= 0.00000442 RMS(Int)= 0.00635931 Iteration 17 RMS(Cart)= 0.00000276 RMS(Int)= 0.00636064 Iteration 18 RMS(Cart)= 0.00000173 RMS(Int)= 0.00636146 Iteration 19 RMS(Cart)= 0.00000108 RMS(Int)= 0.00636198 Iteration 20 RMS(Cart)= 0.00000068 RMS(Int)= 0.00636231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103348 -0.685639 -0.045189 2 6 0 0.117454 0.114149 1.251014 3 6 0 1.592621 -0.028633 1.638886 4 35 0 2.022705 0.200285 3.571163 5 6 0 -0.872039 -0.404187 2.299375 6 1 0 -1.114744 -0.527229 -0.425626 7 1 0 0.596432 -0.393779 -0.833292 8 1 0 0.023632 -1.755701 0.139128 9 1 0 -1.891325 -0.338942 1.911416 10 1 0 -0.673405 -1.451394 2.544711 11 1 0 -0.822325 0.169629 3.223896 12 1 0 -0.089124 1.175308 1.079727 13 1 0 2.238941 0.661854 1.104441 14 1 0 1.932636 -1.046814 1.462464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539012 0.000000 3 C 2.478725 1.531976 0.000000 4 Br 4.287536 3.003414 1.992755 0.000000 5 C 2.483361 1.531936 2.579115 3.219064 0.000000 6 H 1.092130 2.177337 3.441022 5.132951 2.738553 7 H 1.093609 2.198122 2.690239 4.667589 3.459786 8 H 1.093220 2.177483 2.773764 4.427306 2.701015 9 H 2.673082 2.162549 3.508339 4.285459 1.092572 10 H 2.760240 2.179457 2.824826 3.324253 1.093749 11 H 3.454755 2.185984 2.895433 2.866310 1.089254 12 H 2.174572 1.094564 2.142521 3.408481 2.143665 13 H 2.936615 2.195945 1.086339 2.518833 3.498929 14 H 2.559042 2.165048 1.087855 2.451526 2.996596 6 7 8 9 10 6 H 0.000000 7 H 1.764122 0.000000 8 H 1.767482 1.768766 0.000000 9 H 2.469878 3.704776 2.969052 0.000000 10 H 3.141936 3.760576 2.522953 1.766901 0.000000 11 H 3.726946 4.334867 3.733408 1.767487 1.763855 12 H 2.493314 2.567424 3.080301 2.496515 3.063841 13 H 3.873271 2.750819 3.418187 4.325726 3.875816 14 H 3.622344 2.735396 2.428587 3.914756 2.850682 11 12 13 14 11 H 0.000000 12 H 2.479200 0.000000 13 H 3.755759 2.384143 0.000000 14 H 3.488866 3.028503 1.772442 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5650535 1.4130151 1.2472864 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.1360039861 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.93D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.008111 0.022635 0.002561 Rot= 0.999976 -0.005377 0.001575 0.004037 Ang= -0.79 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04532998 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002593619 0.005784471 -0.004372850 2 6 -0.002509176 -0.004256430 0.003642588 3 6 -0.001203387 -0.009136031 0.000776468 4 35 0.001061817 0.005295706 -0.000596533 5 6 0.000138683 0.001310175 0.002232720 6 1 0.000113653 0.000078301 0.000010156 7 1 -0.000029219 -0.000228010 -0.000388321 8 1 0.000099180 0.000289164 0.000283282 9 1 0.000135241 0.000090355 -0.000056081 10 1 0.000048893 0.000161953 -0.000018808 11 1 -0.000289244 -0.000139643 0.000256069 12 1 -0.000475420 -0.000509199 -0.001412903 13 1 -0.000332986 0.000897600 0.001069534 14 1 0.000648345 0.000361586 -0.001425321 ------------------------------------------------------------------- Cartesian Forces: Max 0.009136031 RMS 0.002322282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007500041 RMS 0.001643388 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 58 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00253 0.00320 0.01500 0.03924 0.04188 Eigenvalues --- 0.04292 0.04569 0.04615 0.04832 0.04932 Eigenvalues --- 0.04968 0.11169 0.12049 0.12307 0.13021 Eigenvalues --- 0.13262 0.14006 0.14575 0.15262 0.16898 Eigenvalues --- 0.17587 0.18105 0.22922 0.28086 0.28676 Eigenvalues --- 0.32101 0.33383 0.33568 0.33829 0.33977 Eigenvalues --- 0.34151 0.34410 0.34668 0.35106 0.35538 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.52932985D-04 EMin= 2.52897475D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02181814 RMS(Int)= 0.00040986 Iteration 2 RMS(Cart)= 0.00039872 RMS(Int)= 0.00006588 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00006588 Iteration 1 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000366 Iteration 4 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90831 0.00028 0.00000 -0.00029 -0.00029 2.90802 R2 2.06383 -0.00010 0.00000 0.00012 0.00012 2.06394 R3 2.06662 0.00020 0.00000 -0.00012 -0.00012 2.06650 R4 2.06589 -0.00022 0.00000 0.00006 0.00006 2.06594 R5 2.89501 0.00036 0.00000 0.00469 0.00469 2.89970 R6 2.89494 0.00115 0.00000 0.00058 0.00058 2.89552 R7 2.06843 -0.00018 0.00000 -0.00053 -0.00053 2.06790 R8 3.76576 0.00026 0.00000 0.00002 0.00002 3.76578 R9 2.05288 -0.00015 0.00000 -0.00009 -0.00009 2.05280 R10 2.05575 0.00010 0.00000 -0.00042 -0.00042 2.05532 R11 2.06466 -0.00010 0.00000 0.00017 0.00017 2.06483 R12 2.06689 -0.00015 0.00000 -0.00053 -0.00053 2.06636 R13 2.05839 0.00013 0.00000 -0.00002 -0.00002 2.05837 A1 1.92930 -0.00006 0.00000 0.00032 0.00032 1.92961 A2 1.95676 0.00069 0.00000 0.00002 0.00002 1.95678 A3 1.92837 -0.00061 0.00000 -0.00058 -0.00058 1.92780 A4 1.87847 -0.00023 0.00000 0.00002 0.00002 1.87849 A5 1.88417 0.00026 0.00000 0.00000 0.00000 1.88417 A6 1.88431 -0.00005 0.00000 0.00023 0.00023 1.88454 A7 1.87859 -0.00198 0.00000 -0.00510 -0.00529 1.87330 A8 1.88375 0.00511 0.00000 0.02381 0.02383 1.90758 A9 1.92297 -0.00282 0.00000 -0.01968 -0.01969 1.90328 A10 2.00111 -0.00101 0.00000 0.00291 0.00285 2.00396 A11 1.88779 0.00111 0.00000 -0.00089 -0.00100 1.88678 A12 1.88937 -0.00059 0.00000 -0.00239 -0.00225 1.88712 A13 2.02931 0.00072 0.00000 0.00596 0.00577 2.03508 A14 1.97044 -0.00194 0.00000 -0.01197 -0.01200 1.95844 A15 1.92531 0.00183 0.00000 0.01172 0.01160 1.93691 A16 1.85003 -0.00282 0.00000 -0.02115 -0.02124 1.82879 A17 1.76941 0.00259 0.00000 0.01933 0.01907 1.78848 A18 1.90621 -0.00006 0.00000 -0.00185 -0.00179 1.90442 A19 1.91705 -0.00028 0.00000 -0.00157 -0.00157 1.91548 A20 1.93923 -0.00014 0.00000 0.00116 0.00116 1.94039 A21 1.95316 0.00061 0.00000 0.00022 0.00022 1.95338 A22 1.88205 0.00014 0.00000 0.00037 0.00037 1.88242 A23 1.88863 -0.00015 0.00000 -0.00012 -0.00012 1.88850 A24 1.88148 -0.00020 0.00000 -0.00004 -0.00004 1.88143 D1 -3.03292 0.00061 0.00000 0.01101 0.01097 -3.02194 D2 1.08153 -0.00005 0.00000 -0.00382 -0.00388 1.07766 D3 -0.97815 -0.00076 0.00000 -0.00390 -0.00381 -0.98196 D4 -0.93698 0.00074 0.00000 0.01127 0.01123 -0.92575 D5 -3.10572 0.00007 0.00000 -0.00357 -0.00362 -3.10934 D6 1.11778 -0.00064 0.00000 -0.00364 -0.00355 1.11423 D7 1.16574 0.00072 0.00000 0.01118 0.01114 1.17688 D8 -1.00299 0.00006 0.00000 -0.00366 -0.00371 -1.00670 D9 -3.06268 -0.00065 0.00000 -0.00373 -0.00364 -3.06632 D10 -2.70177 -0.00750 0.00000 0.00000 -0.00000 -2.70177 D11 1.43763 -0.00252 0.00000 0.03469 0.03467 1.47230 D12 -0.70046 -0.00242 0.00000 0.03693 0.03702 -0.66344 D13 -0.60580 -0.00307 0.00000 0.02843 0.02838 -0.57742 D14 -2.74957 0.00191 0.00000 0.06312 0.06305 -2.68653 D15 1.39552 0.00202 0.00000 0.06536 0.06540 1.46092 D16 1.50401 -0.00368 0.00000 0.02663 0.02663 1.53063 D17 -0.63977 0.00131 0.00000 0.06132 0.06129 -0.57848 D18 -2.77787 0.00141 0.00000 0.06356 0.06365 -2.71422 D19 -0.96940 0.00049 0.00000 0.00720 0.00722 -0.96218 D20 1.11151 0.00040 0.00000 0.00737 0.00740 1.11891 D21 -3.06747 0.00047 0.00000 0.00827 0.00829 -3.05918 D22 -3.06251 -0.00001 0.00000 -0.00522 -0.00528 -3.06779 D23 -0.98160 -0.00011 0.00000 -0.00504 -0.00510 -0.98670 D24 1.12260 -0.00003 0.00000 -0.00415 -0.00420 1.11840 D25 1.11174 -0.00034 0.00000 -0.00425 -0.00421 1.10753 D26 -3.09053 -0.00043 0.00000 -0.00407 -0.00403 -3.09456 D27 -0.98633 -0.00036 0.00000 -0.00317 -0.00314 -0.98947 Item Value Threshold Converged? Maximum Force 0.002069 0.000450 NO RMS Force 0.000597 0.000300 NO Maximum Displacement 0.075925 0.001800 NO RMS Displacement 0.021772 0.001200 NO Predicted change in Energy=-2.313355D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097940 -0.690902 -0.050507 2 6 0 0.111436 0.100047 1.252816 3 6 0 1.590090 -0.038134 1.638878 4 35 0 2.031517 0.173486 3.570580 5 6 0 -0.878780 -0.396847 2.311274 6 1 0 -1.105662 -0.529408 -0.439481 7 1 0 0.609401 -0.394574 -0.830058 8 1 0 0.026542 -1.762183 0.128528 9 1 0 -1.898112 -0.330209 1.923422 10 1 0 -0.686971 -1.441254 2.572231 11 1 0 -0.824030 0.190573 3.226909 12 1 0 -0.093543 1.158451 1.065146 13 1 0 2.216973 0.688629 1.130091 14 1 0 1.957187 -1.038769 1.422287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538860 0.000000 3 C 2.475797 1.534456 0.000000 4 Br 4.288826 3.010670 1.992765 0.000000 5 C 2.504833 1.532242 2.583817 3.221949 0.000000 6 H 1.092192 2.177478 3.439186 5.139702 2.763278 7 H 1.093545 2.197949 2.680381 4.659476 3.476011 8 H 1.093249 2.176955 2.774560 4.428822 2.729127 9 H 2.695758 2.161739 3.511954 4.290550 1.092661 10 H 2.790831 2.180348 2.832824 3.315759 1.093469 11 H 3.470686 2.186398 2.898642 2.876204 1.089242 12 H 2.159817 1.094283 2.143736 3.429757 2.142051 13 H 2.942064 2.189698 1.086293 2.501150 3.486709 14 H 2.552191 2.175412 1.087631 2.467843 3.040571 6 7 8 9 10 6 H 0.000000 7 H 1.764135 0.000000 8 H 1.767556 1.768888 0.000000 9 H 2.500193 3.724703 2.996079 0.000000 10 H 3.174456 3.788361 2.565888 1.766985 0.000000 11 H 3.747013 4.342361 3.759880 1.767469 1.763589 12 H 2.477328 2.549081 3.069492 2.491829 3.062992 13 H 3.871315 2.756774 3.436219 4.312926 3.879311 14 H 3.620314 2.702697 2.434036 3.951774 2.911346 11 12 13 14 11 H 0.000000 12 H 2.478632 0.000000 13 H 3.727252 2.358694 0.000000 14 H 3.535974 3.026684 1.771093 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.4948356 1.4123385 1.2445053 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.8049123531 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.98D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000533 -0.000523 0.004525 Rot= 0.999994 -0.001752 -0.000862 0.002769 Ang= -0.39 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04556018 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000955020 0.003724821 -0.002388717 2 6 -0.000998192 -0.002887564 0.003006339 3 6 -0.000440230 -0.004838971 -0.000095328 4 35 0.000384489 0.003725382 -0.000509455 5 6 -0.000002120 0.000118767 -0.000022522 6 1 0.000033226 0.000025739 -0.000010734 7 1 0.000032366 -0.000012784 -0.000042146 8 1 0.000045322 0.000035639 0.000006952 9 1 0.000027220 0.000004439 0.000023860 10 1 0.000016979 -0.000033831 -0.000000901 11 1 0.000015690 -0.000006538 0.000030179 12 1 -0.000016510 0.000121097 -0.000030168 13 1 -0.000069238 0.000047204 0.000035945 14 1 0.000015978 -0.000023401 -0.000003305 ------------------------------------------------------------------- Cartesian Forces: Max 0.004838971 RMS 0.001352432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004794728 RMS 0.000981132 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 58 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.30D-04 DEPred=-2.31D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 1.0163D+00 4.5543D-01 Trust test= 9.95D-01 RLast= 1.52D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00253 0.00320 0.01509 0.03926 0.04188 Eigenvalues --- 0.04283 0.04569 0.04615 0.04832 0.04943 Eigenvalues --- 0.04966 0.11158 0.12052 0.12310 0.12991 Eigenvalues --- 0.13274 0.13978 0.14572 0.15257 0.16909 Eigenvalues --- 0.17529 0.18132 0.22932 0.28108 0.28658 Eigenvalues --- 0.32171 0.33385 0.33570 0.33827 0.33979 Eigenvalues --- 0.34151 0.34400 0.34668 0.35111 0.35512 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.85603147D-07 EMin= 2.52946222D-03 Quartic linear search produced a step of 0.02269. Iteration 1 RMS(Cart)= 0.00121415 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90802 -0.00002 -0.00001 -0.00006 -0.00007 2.90795 R2 2.06394 -0.00002 0.00000 -0.00008 -0.00008 2.06386 R3 2.06650 0.00005 -0.00000 0.00014 0.00014 2.06664 R4 2.06594 -0.00003 0.00000 -0.00007 -0.00007 2.06587 R5 2.89970 -0.00015 0.00011 -0.00030 -0.00019 2.89951 R6 2.89552 -0.00004 0.00001 -0.00028 -0.00027 2.89525 R7 2.06790 0.00013 -0.00001 0.00040 0.00039 2.06829 R8 3.76578 -0.00001 0.00000 0.00021 0.00021 3.76600 R9 2.05280 -0.00003 -0.00000 -0.00010 -0.00010 2.05270 R10 2.05532 0.00003 -0.00001 0.00004 0.00003 2.05535 R11 2.06483 -0.00003 0.00000 -0.00008 -0.00008 2.06475 R12 2.06636 0.00004 -0.00001 0.00014 0.00013 2.06649 R13 2.05837 0.00002 -0.00000 0.00000 0.00000 2.05837 A1 1.92961 0.00001 0.00001 0.00026 0.00027 1.92988 A2 1.95678 0.00003 0.00000 -0.00007 -0.00007 1.95671 A3 1.92780 -0.00003 -0.00001 -0.00020 -0.00021 1.92759 A4 1.87849 -0.00002 0.00000 -0.00012 -0.00012 1.87837 A5 1.88417 0.00004 0.00000 0.00044 0.00044 1.88461 A6 1.88454 -0.00002 0.00001 -0.00030 -0.00030 1.88424 A7 1.87330 -0.00058 -0.00012 -0.00024 -0.00036 1.87294 A8 1.90758 0.00203 0.00054 0.00014 0.00069 1.90826 A9 1.90328 -0.00149 -0.00045 0.00025 -0.00020 1.90308 A10 2.00396 -0.00012 0.00006 0.00026 0.00032 2.00428 A11 1.88678 0.00004 -0.00002 -0.00032 -0.00035 1.88643 A12 1.88712 -0.00001 -0.00005 -0.00008 -0.00013 1.88699 A13 2.03508 -0.00028 0.00013 -0.00113 -0.00101 2.03407 A14 1.95844 -0.00100 -0.00027 -0.00023 -0.00050 1.95794 A15 1.93691 0.00107 0.00026 0.00059 0.00085 1.93776 A16 1.82879 -0.00150 -0.00048 0.00011 -0.00037 1.82842 A17 1.78848 0.00180 0.00043 0.00007 0.00050 1.78898 A18 1.90442 0.00004 -0.00004 0.00069 0.00065 1.90507 A19 1.91548 0.00002 -0.00004 0.00016 0.00012 1.91560 A20 1.94039 -0.00003 0.00003 -0.00019 -0.00016 1.94023 A21 1.95338 0.00001 0.00000 0.00003 0.00004 1.95342 A22 1.88242 0.00001 0.00001 -0.00001 -0.00000 1.88242 A23 1.88850 -0.00000 -0.00000 0.00008 0.00008 1.88858 A24 1.88143 -0.00000 -0.00000 -0.00007 -0.00008 1.88136 D1 -3.02194 0.00061 0.00025 0.00043 0.00068 -3.02127 D2 1.07766 -0.00014 -0.00009 0.00018 0.00009 1.07774 D3 -0.98196 -0.00044 -0.00009 0.00005 -0.00004 -0.98200 D4 -0.92575 0.00061 0.00025 0.00041 0.00066 -0.92509 D5 -3.10934 -0.00014 -0.00008 0.00015 0.00007 -3.10927 D6 1.11423 -0.00044 -0.00008 0.00003 -0.00005 1.11418 D7 1.17688 0.00059 0.00025 -0.00016 0.00009 1.17697 D8 -1.00670 -0.00017 -0.00008 -0.00042 -0.00050 -1.00721 D9 -3.06632 -0.00047 -0.00008 -0.00054 -0.00062 -3.06694 D10 -2.70177 -0.00479 -0.00000 0.00000 0.00000 -2.70177 D11 1.47230 -0.00171 0.00079 0.00091 0.00170 1.47400 D12 -0.66344 -0.00183 0.00084 -0.00024 0.00060 -0.66284 D13 -0.57742 -0.00270 0.00064 0.00018 0.00082 -0.57660 D14 -2.68653 0.00038 0.00143 0.00109 0.00252 -2.68401 D15 1.46092 0.00027 0.00148 -0.00006 0.00142 1.46234 D16 1.53063 -0.00276 0.00060 0.00000 0.00061 1.53124 D17 -0.57848 0.00033 0.00139 0.00092 0.00231 -0.57617 D18 -2.71422 0.00021 0.00144 -0.00024 0.00121 -2.71301 D19 -0.96218 0.00044 0.00016 -0.00227 -0.00211 -0.96429 D20 1.11891 0.00044 0.00017 -0.00230 -0.00213 1.11678 D21 -3.05918 0.00043 0.00019 -0.00250 -0.00231 -3.06149 D22 -3.06779 -0.00024 -0.00012 -0.00225 -0.00237 -3.07016 D23 -0.98670 -0.00024 -0.00012 -0.00228 -0.00239 -0.98909 D24 1.11840 -0.00026 -0.00010 -0.00248 -0.00258 1.11582 D25 1.10753 -0.00021 -0.00010 -0.00194 -0.00204 1.10549 D26 -3.09456 -0.00021 -0.00009 -0.00197 -0.00206 -3.09662 D27 -0.98947 -0.00022 -0.00007 -0.00217 -0.00224 -0.99171 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.004487 0.001800 NO RMS Displacement 0.001214 0.001200 NO Predicted change in Energy=-5.784395D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097788 -0.691357 -0.050533 2 6 0 0.111279 0.099531 1.252834 3 6 0 1.589985 -0.038379 1.638382 4 35 0 2.030053 0.173318 3.570503 5 6 0 -0.878801 -0.396563 2.311591 6 1 0 -1.105256 -0.529885 -0.440051 7 1 0 0.609926 -0.395054 -0.829855 8 1 0 0.027092 -1.762534 0.128626 9 1 0 -1.898356 -0.327835 1.924811 10 1 0 -0.688466 -1.441621 2.571303 11 1 0 -0.822117 0.189761 3.227812 12 1 0 -0.093520 1.158128 1.064851 13 1 0 2.215843 0.689883 1.130586 14 1 0 1.958236 -1.038488 1.421255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538823 0.000000 3 C 2.475356 1.534353 0.000000 4 Br 4.288038 3.009772 1.992879 0.000000 5 C 2.505297 1.532101 2.583875 3.220412 0.000000 6 H 1.092150 2.177609 3.438864 5.138988 2.764162 7 H 1.093617 2.197921 2.679539 4.658643 3.476348 8 H 1.093212 2.176744 2.773934 4.427854 2.729808 9 H 2.697439 2.161672 3.512029 4.288573 1.092618 10 H 2.790308 2.180160 2.833861 3.316139 1.093537 11 H 3.471104 2.186300 2.897684 2.872731 1.089243 12 H 2.159790 1.094490 2.143538 3.428951 2.141982 13 H 2.942066 2.189213 1.086241 2.500910 3.485966 14 H 2.552233 2.175938 1.087645 2.468379 3.041964 6 7 8 9 10 6 H 0.000000 7 H 1.764080 0.000000 8 H 1.767775 1.768724 0.000000 9 H 2.502479 3.726148 2.998664 0.000000 10 H 3.173834 3.788007 2.565478 1.767004 0.000000 11 H 3.748503 4.342513 3.759995 1.767486 1.763597 12 H 2.477444 2.548945 3.069418 2.490993 3.063013 13 H 3.870974 2.756699 3.436408 4.311980 3.879946 14 H 3.620514 2.701749 2.434019 3.953720 2.913788 11 12 13 14 11 H 0.000000 12 H 2.479312 0.000000 13 H 3.725276 2.357272 0.000000 14 H 3.535903 3.026855 1.771473 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.4929931 1.4131449 1.2450706 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.8462178834 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.97D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000309 -0.000588 -0.000603 Rot= 1.000000 0.000037 0.000118 0.000009 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04556079 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000977323 0.003721434 -0.002403103 2 6 -0.000993218 -0.002714604 0.002860602 3 6 -0.000459186 -0.004704513 0.000072185 4 35 0.000471270 0.003683156 -0.000509463 5 6 -0.000006077 0.000003003 -0.000015988 6 1 0.000000334 0.000002487 -0.000004601 7 1 0.000005285 -0.000002640 -0.000006616 8 1 0.000005132 0.000002971 -0.000001190 9 1 0.000004524 -0.000000436 0.000001937 10 1 0.000000787 -0.000001368 0.000003901 11 1 0.000001312 0.000000378 0.000004530 12 1 0.000002187 0.000008528 -0.000000292 13 1 -0.000007035 0.000003123 -0.000006046 14 1 -0.000002638 -0.000001519 0.000004144 ------------------------------------------------------------------- Cartesian Forces: Max 0.004704513 RMS 0.001323004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004725902 RMS 0.000965771 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 58 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.06D-07 DEPred=-5.78D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 8.44D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00255 0.00317 0.01512 0.03928 0.04187 Eigenvalues --- 0.04297 0.04567 0.04608 0.04812 0.04918 Eigenvalues --- 0.04972 0.11124 0.12047 0.12302 0.12893 Eigenvalues --- 0.13208 0.13981 0.14574 0.15263 0.16889 Eigenvalues --- 0.17499 0.18079 0.23120 0.28117 0.28686 Eigenvalues --- 0.31815 0.33386 0.33539 0.33824 0.33983 Eigenvalues --- 0.34122 0.34393 0.34668 0.35052 0.35254 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.54601564D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02486 -0.02486 Iteration 1 RMS(Cart)= 0.00009643 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90795 -0.00000 -0.00000 -0.00000 -0.00000 2.90795 R2 2.06386 0.00000 -0.00000 0.00001 0.00001 2.06387 R3 2.06664 0.00001 0.00000 0.00002 0.00002 2.06666 R4 2.06587 -0.00000 -0.00000 -0.00001 -0.00001 2.06586 R5 2.89951 -0.00002 -0.00000 -0.00003 -0.00004 2.89947 R6 2.89525 -0.00000 -0.00001 -0.00002 -0.00003 2.89522 R7 2.06829 0.00001 0.00001 0.00002 0.00003 2.06831 R8 3.76600 0.00000 0.00001 0.00001 0.00001 3.76601 R9 2.05270 0.00000 -0.00000 0.00000 -0.00000 2.05270 R10 2.05535 0.00000 0.00000 -0.00000 -0.00000 2.05535 R11 2.06475 -0.00001 -0.00000 -0.00001 -0.00002 2.06473 R12 2.06649 0.00000 0.00000 0.00001 0.00001 2.06650 R13 2.05837 0.00000 0.00000 0.00001 0.00001 2.05838 A1 1.92988 0.00000 0.00001 0.00003 0.00004 1.92992 A2 1.95671 0.00000 -0.00000 0.00001 0.00001 1.95671 A3 1.92759 -0.00000 -0.00001 -0.00000 -0.00001 1.92758 A4 1.87837 -0.00000 -0.00000 -0.00003 -0.00004 1.87833 A5 1.88461 0.00000 0.00001 0.00004 0.00005 1.88466 A6 1.88424 -0.00000 -0.00001 -0.00004 -0.00005 1.88419 A7 1.87294 -0.00052 -0.00001 -0.00006 -0.00007 1.87287 A8 1.90826 0.00192 0.00002 0.00000 0.00002 1.90828 A9 1.90308 -0.00148 -0.00000 0.00003 0.00002 1.90311 A10 2.00428 -0.00007 0.00001 0.00007 0.00007 2.00436 A11 1.88643 0.00001 -0.00001 -0.00004 -0.00005 1.88639 A12 1.88699 0.00001 -0.00000 0.00001 0.00000 1.88699 A13 2.03407 -0.00003 -0.00003 -0.00003 -0.00006 2.03402 A14 1.95794 -0.00097 -0.00001 -0.00004 -0.00006 1.95789 A15 1.93776 0.00098 0.00002 -0.00002 0.00000 1.93776 A16 1.82842 -0.00159 -0.00001 0.00009 0.00009 1.82850 A17 1.78898 0.00170 0.00001 -0.00004 -0.00003 1.78895 A18 1.90507 0.00001 0.00002 0.00004 0.00006 1.90513 A19 1.91560 0.00000 0.00000 0.00000 0.00001 1.91561 A20 1.94023 0.00000 -0.00000 0.00002 0.00002 1.94025 A21 1.95342 0.00000 0.00000 -0.00000 -0.00000 1.95342 A22 1.88242 -0.00000 -0.00000 0.00001 0.00001 1.88243 A23 1.88858 0.00000 0.00000 0.00000 0.00001 1.88859 A24 1.88136 -0.00000 -0.00000 -0.00004 -0.00004 1.88132 D1 -3.02127 0.00061 0.00002 0.00023 0.00024 -3.02102 D2 1.07774 -0.00017 0.00000 0.00019 0.00019 1.07793 D3 -0.98200 -0.00043 -0.00000 0.00016 0.00016 -0.98183 D4 -0.92509 0.00061 0.00002 0.00022 0.00023 -0.92486 D5 -3.10927 -0.00017 0.00000 0.00017 0.00018 -3.10909 D6 1.11418 -0.00044 -0.00000 0.00015 0.00015 1.11433 D7 1.17697 0.00060 0.00000 0.00016 0.00017 1.17714 D8 -1.00721 -0.00017 -0.00001 0.00012 0.00011 -1.00709 D9 -3.06694 -0.00044 -0.00002 0.00010 0.00008 -3.06686 D10 -2.70177 -0.00473 0.00000 0.00000 -0.00000 -2.70177 D11 1.47400 -0.00174 0.00004 -0.00007 -0.00003 1.47397 D12 -0.66284 -0.00178 0.00001 -0.00009 -0.00007 -0.66291 D13 -0.57660 -0.00270 0.00002 -0.00001 0.00002 -0.57658 D14 -2.68401 0.00029 0.00006 -0.00007 -0.00001 -2.68402 D15 1.46234 0.00025 0.00004 -0.00009 -0.00005 1.46229 D16 1.53124 -0.00272 0.00002 0.00002 0.00004 1.53128 D17 -0.57617 0.00027 0.00006 -0.00005 0.00001 -0.57616 D18 -2.71301 0.00023 0.00003 -0.00006 -0.00003 -2.71304 D19 -0.96429 0.00046 -0.00005 -0.00005 -0.00010 -0.96439 D20 1.11678 0.00046 -0.00005 -0.00002 -0.00007 1.11671 D21 -3.06149 0.00046 -0.00006 -0.00005 -0.00011 -3.06161 D22 -3.07016 -0.00024 -0.00006 -0.00001 -0.00007 -3.07023 D23 -0.98909 -0.00024 -0.00006 0.00002 -0.00004 -0.98913 D24 1.11582 -0.00024 -0.00006 -0.00002 -0.00008 1.11574 D25 1.10549 -0.00022 -0.00005 -0.00001 -0.00006 1.10543 D26 -3.09662 -0.00022 -0.00005 0.00002 -0.00004 -3.09666 D27 -0.99171 -0.00022 -0.00006 -0.00002 -0.00007 -0.99178 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000306 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-1.386992D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5388 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0921 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0936 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5344 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5321 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0945 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9929 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0862 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0876 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0926 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0935 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0892 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.5742 -DE/DX = 0.0 ! ! A2 A(2,1,7) 112.111 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.4427 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.6224 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.9804 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9592 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.3116 -DE/DX = -0.0005 ! ! A8 A(1,2,5) 109.3353 -DE/DX = 0.0019 ! ! A9 A(1,2,12) 109.0387 -DE/DX = -0.0015 ! ! A10 A(3,2,5) 114.837 -DE/DX = -0.0001 ! ! A11 A(3,2,12) 108.0847 -DE/DX = 0.0 ! ! A12 A(5,2,12) 108.1165 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.5437 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.1817 -DE/DX = -0.001 ! ! A15 A(2,3,14) 111.0254 -DE/DX = 0.001 ! ! A16 A(4,3,13) 104.7605 -DE/DX = -0.0016 ! ! A17 A(4,3,14) 102.501 -DE/DX = 0.0017 ! ! A18 A(13,3,14) 109.1525 -DE/DX = 0.0 ! ! A19 A(2,5,9) 109.756 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.1671 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.9226 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.8545 -DE/DX = 0.0 ! ! A23 A(9,5,11) 108.2078 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.7939 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -173.1058 -DE/DX = 0.0006 ! ! D2 D(6,1,2,5) 61.7501 -DE/DX = -0.0002 ! ! D3 D(6,1,2,12) -56.2642 -DE/DX = -0.0004 ! ! D4 D(7,1,2,3) -53.0038 -DE/DX = 0.0006 ! ! D5 D(7,1,2,5) -178.1479 -DE/DX = -0.0002 ! ! D6 D(7,1,2,12) 63.8378 -DE/DX = -0.0004 ! ! D7 D(8,1,2,3) 67.4355 -DE/DX = 0.0006 ! ! D8 D(8,1,2,5) -57.7086 -DE/DX = -0.0002 ! ! D9 D(8,1,2,12) -175.7229 -DE/DX = -0.0004 ! ! D10 D(1,2,3,4) -154.8002 -DE/DX = -0.0047 ! ! D11 D(1,2,3,13) 84.4539 -DE/DX = -0.0017 ! ! D12 D(1,2,3,14) -37.9777 -DE/DX = -0.0018 ! ! D13 D(5,2,3,4) -33.0365 -DE/DX = -0.0027 ! ! D14 D(5,2,3,13) -153.7824 -DE/DX = 0.0003 ! ! D15 D(5,2,3,14) 83.786 -DE/DX = 0.0002 ! ! D16 D(12,2,3,4) 87.7337 -DE/DX = -0.0027 ! ! D17 D(12,2,3,13) -33.0122 -DE/DX = 0.0003 ! ! D18 D(12,2,3,14) -155.4439 -DE/DX = 0.0002 ! ! D19 D(1,2,5,9) -55.2498 -DE/DX = 0.0005 ! ! D20 D(1,2,5,10) 63.9867 -DE/DX = 0.0005 ! ! D21 D(1,2,5,11) -175.4106 -DE/DX = 0.0005 ! ! D22 D(3,2,5,9) -175.9073 -DE/DX = -0.0002 ! ! D23 D(3,2,5,10) -56.6708 -DE/DX = -0.0002 ! ! D24 D(3,2,5,11) 63.9319 -DE/DX = -0.0002 ! ! D25 D(12,2,5,9) 63.34 -DE/DX = -0.0002 ! ! D26 D(12,2,5,10) -177.4235 -DE/DX = -0.0002 ! ! D27 D(12,2,5,11) -56.8208 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00793668 RMS(Int)= 0.00621365 Iteration 2 RMS(Cart)= 0.00007434 RMS(Int)= 0.00621342 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00621342 Iteration 1 RMS(Cart)= 0.00496402 RMS(Int)= 0.00388811 Iteration 2 RMS(Cart)= 0.00310539 RMS(Int)= 0.00431936 Iteration 3 RMS(Cart)= 0.00194268 RMS(Int)= 0.00494703 Iteration 4 RMS(Cart)= 0.00121530 RMS(Int)= 0.00543343 Iteration 5 RMS(Cart)= 0.00076027 RMS(Int)= 0.00576480 Iteration 6 RMS(Cart)= 0.00047561 RMS(Int)= 0.00598084 Iteration 7 RMS(Cart)= 0.00029753 RMS(Int)= 0.00611902 Iteration 8 RMS(Cart)= 0.00018613 RMS(Int)= 0.00620657 Iteration 9 RMS(Cart)= 0.00011644 RMS(Int)= 0.00626175 Iteration 10 RMS(Cart)= 0.00007284 RMS(Int)= 0.00629643 Iteration 11 RMS(Cart)= 0.00004557 RMS(Int)= 0.00631819 Iteration 12 RMS(Cart)= 0.00002851 RMS(Int)= 0.00633182 Iteration 13 RMS(Cart)= 0.00001783 RMS(Int)= 0.00634035 Iteration 14 RMS(Cart)= 0.00001116 RMS(Int)= 0.00634570 Iteration 15 RMS(Cart)= 0.00000698 RMS(Int)= 0.00634904 Iteration 16 RMS(Cart)= 0.00000437 RMS(Int)= 0.00635114 Iteration 17 RMS(Cart)= 0.00000273 RMS(Int)= 0.00635244 Iteration 18 RMS(Cart)= 0.00000171 RMS(Int)= 0.00635326 Iteration 19 RMS(Cart)= 0.00000107 RMS(Int)= 0.00635378 Iteration 20 RMS(Cart)= 0.00000067 RMS(Int)= 0.00635410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103258 -0.698836 -0.039909 2 6 0 0.116631 0.114925 1.247527 3 6 0 1.595039 -0.017487 1.636060 4 35 0 2.022332 0.121624 3.577751 5 6 0 -0.874750 -0.392363 2.299724 6 1 0 -1.114556 -0.545658 -0.422822 7 1 0 0.596712 -0.415096 -0.830852 8 1 0 0.025077 -1.766550 0.156673 9 1 0 -1.892984 -0.329245 1.908550 10 1 0 -0.678245 -1.437095 2.556162 11 1 0 -0.826371 0.190650 3.218542 12 1 0 -0.092883 1.173582 1.065057 13 1 0 2.229990 0.709405 1.137663 14 1 0 1.955374 -1.018952 1.411989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538847 0.000000 3 C 2.481396 1.534334 0.000000 4 Br 4.275366 3.010263 1.993011 0.000000 5 C 2.482541 1.532089 2.584732 3.207899 0.000000 6 H 1.092158 2.177673 3.443816 5.127369 2.737382 7 H 1.093644 2.197966 2.690800 4.664358 3.459223 8 H 1.093220 2.176762 2.777155 4.388394 2.700138 9 H 2.671369 2.161664 3.512513 4.280095 1.092612 10 H 2.759569 2.180165 2.833672 3.281214 1.093544 11 H 3.454213 2.186296 2.900138 2.872091 1.089253 12 H 2.174168 1.094507 2.143309 3.448823 2.141939 13 H 2.968815 2.198126 1.086247 2.518459 3.493377 14 H 2.539380 2.166495 1.087650 2.448657 3.031548 6 7 8 9 10 6 H 0.000000 7 H 1.764079 0.000000 8 H 1.767811 1.768729 0.000000 9 H 2.467404 3.702740 2.968818 0.000000 10 H 3.139964 3.760566 2.522053 1.767010 0.000000 11 H 3.726223 4.334707 3.732378 1.767493 1.763588 12 H 2.492667 2.567861 3.079522 2.492053 3.062952 13 H 3.898241 2.794127 3.457504 4.321107 3.882966 14 H 3.607632 2.690900 2.420902 3.941082 2.901710 11 12 13 14 11 H 0.000000 12 H 2.478237 0.000000 13 H 3.733699 2.369909 0.000000 14 H 3.530563 3.020418 1.771408 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5085074 1.4180079 1.2518499 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.2306931510 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.88D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.006825 0.022641 0.001692 Rot= 0.999976 -0.005375 0.001276 0.004120 Ang= -0.79 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04452779 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002571946 0.005824628 -0.004493981 2 6 -0.002544498 -0.004257105 0.003930314 3 6 -0.001025955 -0.009361686 0.000255587 4 35 0.000951321 0.005406281 -0.000312629 5 6 0.000129071 0.001340691 0.002220131 6 1 0.000109278 0.000069360 0.000010539 7 1 -0.000032015 -0.000230119 -0.000379315 8 1 0.000098188 0.000288108 0.000276833 9 1 0.000133516 0.000095424 -0.000044403 10 1 0.000045000 0.000171026 -0.000028580 11 1 -0.000280293 -0.000124762 0.000273737 12 1 -0.000452349 -0.000528691 -0.001409330 13 1 -0.000361004 0.000847149 0.001115974 14 1 0.000657795 0.000459695 -0.001414875 ------------------------------------------------------------------- Cartesian Forces: Max 0.009361686 RMS 0.002362093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007582286 RMS 0.001658775 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 59 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00254 0.00317 0.01509 0.03923 0.04193 Eigenvalues --- 0.04305 0.04568 0.04608 0.04813 0.04910 Eigenvalues --- 0.04969 0.11133 0.12043 0.12311 0.12903 Eigenvalues --- 0.13208 0.13982 0.14575 0.15265 0.16877 Eigenvalues --- 0.17504 0.18061 0.23117 0.28104 0.28686 Eigenvalues --- 0.31801 0.33386 0.33540 0.33825 0.33979 Eigenvalues --- 0.34121 0.34392 0.34669 0.35044 0.35258 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.60020436D-04 EMin= 2.54436961D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02211196 RMS(Int)= 0.00041893 Iteration 2 RMS(Cart)= 0.00040791 RMS(Int)= 0.00006760 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00006760 Iteration 1 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90800 0.00030 0.00000 -0.00039 -0.00039 2.90761 R2 2.06388 -0.00009 0.00000 0.00013 0.00013 2.06401 R3 2.06669 0.00019 0.00000 0.00018 0.00018 2.06686 R4 2.06589 -0.00022 0.00000 -0.00008 -0.00008 2.06580 R5 2.89947 0.00035 0.00000 0.00410 0.00410 2.90357 R6 2.89523 0.00115 0.00000 0.00020 0.00020 2.89543 R7 2.06832 -0.00019 0.00000 -0.00002 -0.00002 2.06830 R8 3.76624 0.00028 0.00000 0.00034 0.00034 3.76659 R9 2.05271 -0.00016 0.00000 -0.00013 -0.00013 2.05258 R10 2.05536 0.00009 0.00000 -0.00040 -0.00040 2.05496 R11 2.06474 -0.00010 0.00000 -0.00004 -0.00004 2.06469 R12 2.06650 -0.00016 0.00000 -0.00039 -0.00039 2.06611 R13 2.05839 0.00015 0.00000 0.00017 0.00017 2.05856 A1 1.92994 -0.00006 0.00000 0.00085 0.00085 1.93078 A2 1.95671 0.00068 0.00000 0.00005 0.00005 1.95676 A3 1.92758 -0.00060 0.00000 -0.00076 -0.00076 1.92681 A4 1.87832 -0.00023 0.00000 -0.00037 -0.00037 1.87795 A5 1.88465 0.00025 0.00000 0.00068 0.00068 1.88533 A6 1.88421 -0.00005 0.00000 -0.00043 -0.00043 1.88378 A7 1.87958 -0.00195 0.00000 -0.00567 -0.00588 1.87370 A8 1.88285 0.00515 0.00000 0.02434 0.02436 1.90721 A9 1.92267 -0.00285 0.00000 -0.01948 -0.01950 1.90318 A10 2.00535 -0.00104 0.00000 0.00354 0.00348 2.00884 A11 1.88613 0.00110 0.00000 -0.00164 -0.00176 1.88437 A12 1.88693 -0.00058 0.00000 -0.00250 -0.00236 1.88456 A13 2.03450 0.00067 0.00000 0.00509 0.00490 2.03939 A14 1.97066 -0.00196 0.00000 -0.01261 -0.01265 1.95801 A15 1.92465 0.00188 0.00000 0.01227 0.01217 1.93682 A16 1.84937 -0.00280 0.00000 -0.02025 -0.02037 1.82900 A17 1.76598 0.00262 0.00000 0.01901 0.01877 1.78475 A18 1.90495 -0.00007 0.00000 -0.00128 -0.00122 1.90374 A19 1.91561 -0.00026 0.00000 -0.00130 -0.00130 1.91432 A20 1.94025 -0.00014 0.00000 0.00122 0.00122 1.94146 A21 1.95342 0.00060 0.00000 0.00011 0.00011 1.95353 A22 1.88242 0.00014 0.00000 0.00050 0.00050 1.88292 A23 1.88859 -0.00016 0.00000 -0.00006 -0.00006 1.88853 A24 1.88132 -0.00019 0.00000 -0.00046 -0.00046 1.88086 D1 -3.02912 0.00062 0.00000 0.01262 0.01258 -3.01654 D2 1.08012 -0.00006 0.00000 -0.00305 -0.00310 1.07702 D3 -0.97593 -0.00078 0.00000 -0.00340 -0.00331 -0.97924 D4 -0.93296 0.00075 0.00000 0.01277 0.01273 -0.92024 D5 -3.10691 0.00007 0.00000 -0.00290 -0.00295 -3.10986 D6 1.12022 -0.00065 0.00000 -0.00326 -0.00316 1.11706 D7 1.16905 0.00073 0.00000 0.01173 0.01169 1.18073 D8 -1.00490 0.00006 0.00000 -0.00394 -0.00399 -1.00889 D9 -3.06095 -0.00066 0.00000 -0.00430 -0.00420 -3.06515 D10 -2.63894 -0.00758 0.00000 0.00000 -0.00000 -2.63894 D11 1.49691 -0.00253 0.00000 0.03496 0.03494 1.53185 D12 -0.63922 -0.00244 0.00000 0.03649 0.03659 -0.60263 D13 -0.54069 -0.00310 0.00000 0.02919 0.02913 -0.51156 D14 -2.68802 0.00195 0.00000 0.06415 0.06407 -2.62395 D15 1.45903 0.00204 0.00000 0.06568 0.06572 1.52475 D16 1.56755 -0.00373 0.00000 0.02709 0.02709 1.59463 D17 -0.57978 0.00132 0.00000 0.06205 0.06202 -0.51776 D18 -2.71592 0.00141 0.00000 0.06358 0.06368 -2.65224 D19 -0.97055 0.00051 0.00000 0.00403 0.00406 -0.96650 D20 1.11054 0.00042 0.00000 0.00457 0.00460 1.11514 D21 -3.06777 0.00049 0.00000 0.00490 0.00493 -3.06284 D22 -3.06700 -0.00005 0.00000 -0.00863 -0.00869 -3.07569 D23 -0.98591 -0.00014 0.00000 -0.00808 -0.00814 -0.99405 D24 1.11897 -0.00007 0.00000 -0.00775 -0.00781 1.11116 D25 1.10838 -0.00034 0.00000 -0.00700 -0.00697 1.10141 D26 -3.09371 -0.00043 0.00000 -0.00646 -0.00643 -3.10014 D27 -0.98883 -0.00036 0.00000 -0.00613 -0.00610 -0.99493 Item Value Threshold Converged? Maximum Force 0.002086 0.000450 NO RMS Force 0.000598 0.000300 NO Maximum Displacement 0.075230 0.001800 NO RMS Displacement 0.022068 0.001200 NO Predicted change in Energy=-2.352352D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097591 -0.704619 -0.045109 2 6 0 0.110448 0.100310 1.249584 3 6 0 1.592280 -0.027020 1.635330 4 35 0 2.031031 0.094950 3.575802 5 6 0 -0.881605 -0.384828 2.311699 6 1 0 -1.104698 -0.548150 -0.437804 7 1 0 0.610730 -0.416765 -0.827210 8 1 0 0.028467 -1.773491 0.146355 9 1 0 -1.900119 -0.317346 1.922052 10 1 0 -0.693955 -1.427457 2.582062 11 1 0 -0.825592 0.209996 3.222585 12 1 0 -0.097118 1.156396 1.050773 13 1 0 2.205811 0.735241 1.163816 14 1 0 1.980017 -1.008310 1.372179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538642 0.000000 3 C 2.477636 1.536502 0.000000 4 Br 4.275668 3.016614 1.993191 0.000000 5 C 2.504294 1.532193 2.589519 3.211166 0.000000 6 H 1.092225 2.178155 3.441388 5.133752 2.763370 7 H 1.093737 2.197890 2.679449 4.654634 3.475749 8 H 1.093177 2.175997 2.777178 4.388899 2.728613 9 H 2.696073 2.160794 3.516156 4.284719 1.092589 10 H 2.789296 2.180971 2.843307 3.275788 1.093336 11 H 3.470494 2.186535 2.902010 2.880676 1.089342 12 H 2.159707 1.094499 2.143886 3.468639 2.140263 13 H 2.973273 2.191128 1.086180 2.501640 3.479127 14 H 2.533257 2.177006 1.087436 2.464901 3.075761 6 7 8 9 10 6 H 0.000000 7 H 1.763970 0.000000 8 H 1.768266 1.768492 0.000000 9 H 2.500977 3.724605 2.998816 0.000000 10 H 3.171984 3.787722 2.564040 1.767142 0.000000 11 H 3.748484 4.342428 3.758567 1.767508 1.763193 12 H 2.477208 2.550039 3.068872 2.486334 3.062247 13 H 3.895093 2.799211 3.474159 4.305987 3.885528 14 H 3.606002 2.657477 2.428311 3.979353 2.964731 11 12 13 14 11 H 0.000000 12 H 2.478531 0.000000 13 H 3.701867 2.343850 0.000000 14 H 3.574872 3.017241 1.770414 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.4357712 1.4177575 1.2493925 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.9160019592 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.91D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.001387 -0.001015 0.003937 Rot= 0.999994 -0.001730 -0.000979 0.002696 Ang= -0.38 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04476620 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000956795 0.003817967 -0.002605678 2 6 -0.001077325 -0.002724576 0.002966603 3 6 -0.000265767 -0.004986764 -0.000208138 4 35 0.000346948 0.003815014 -0.000351396 5 6 0.000072523 0.000082570 0.000151352 6 1 0.000008645 -0.000030338 0.000033388 7 1 -0.000028497 0.000016154 0.000043724 8 1 -0.000016935 -0.000024281 0.000012216 9 1 -0.000025801 0.000005699 -0.000004723 10 1 0.000005772 0.000002104 -0.000039251 11 1 -0.000007434 0.000000754 -0.000017392 12 1 -0.000005001 -0.000045544 -0.000040707 13 1 0.000006296 0.000041792 0.000122510 14 1 0.000029783 0.000029449 -0.000062508 ------------------------------------------------------------------- Cartesian Forces: Max 0.004986764 RMS 0.001375954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004829305 RMS 0.000987668 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 59 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.38D-04 DEPred=-2.35D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 1.0163D+00 4.6030D-01 Trust test= 1.01D+00 RLast= 1.53D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00254 0.00317 0.01479 0.03930 0.04192 Eigenvalues --- 0.04296 0.04565 0.04609 0.04810 0.04906 Eigenvalues --- 0.04966 0.11121 0.12043 0.12285 0.12956 Eigenvalues --- 0.13195 0.13979 0.14575 0.15262 0.16857 Eigenvalues --- 0.17592 0.18056 0.23133 0.28140 0.28654 Eigenvalues --- 0.31822 0.33389 0.33539 0.33825 0.33986 Eigenvalues --- 0.34125 0.34391 0.34669 0.35051 0.35247 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.31868390D-06 EMin= 2.54388765D-03 Quartic linear search produced a step of 0.04351. Iteration 1 RMS(Cart)= 0.00172610 RMS(Int)= 0.00000357 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000305 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000305 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90761 0.00002 -0.00002 -0.00011 -0.00013 2.90748 R2 2.06401 -0.00002 0.00001 -0.00008 -0.00007 2.06393 R3 2.06686 -0.00005 0.00001 -0.00016 -0.00015 2.06671 R4 2.06580 0.00002 -0.00000 0.00011 0.00011 2.06591 R5 2.90357 0.00008 0.00018 0.00038 0.00055 2.90412 R6 2.89543 0.00000 0.00001 -0.00003 -0.00002 2.89541 R7 2.06830 -0.00004 -0.00000 -0.00009 -0.00009 2.06822 R8 3.76659 -0.00003 0.00001 -0.00004 -0.00003 3.76656 R9 2.05258 -0.00002 -0.00001 -0.00005 -0.00005 2.05253 R10 2.05496 -0.00000 -0.00002 -0.00003 -0.00004 2.05491 R11 2.06469 0.00003 -0.00000 0.00009 0.00009 2.06478 R12 2.06611 -0.00001 -0.00002 0.00000 -0.00001 2.06609 R13 2.05856 -0.00001 0.00001 -0.00012 -0.00011 2.05845 A1 1.93078 -0.00001 0.00004 -0.00025 -0.00021 1.93057 A2 1.95676 -0.00003 0.00000 -0.00027 -0.00027 1.95649 A3 1.92681 0.00000 -0.00003 0.00027 0.00024 1.92705 A4 1.87795 0.00002 -0.00002 0.00031 0.00030 1.87825 A5 1.88533 -0.00001 0.00003 -0.00032 -0.00029 1.88503 A6 1.88378 0.00003 -0.00002 0.00026 0.00024 1.88402 A7 1.87370 -0.00042 -0.00026 0.00122 0.00095 1.87465 A8 1.90721 0.00199 0.00106 -0.00020 0.00086 1.90807 A9 1.90318 -0.00156 -0.00085 -0.00010 -0.00095 1.90223 A10 2.00884 -0.00023 0.00015 -0.00040 -0.00025 2.00859 A11 1.88437 0.00004 -0.00008 -0.00041 -0.00049 1.88388 A12 1.88456 0.00003 -0.00010 -0.00011 -0.00020 1.88436 A13 2.03939 -0.00021 0.00021 -0.00094 -0.00074 2.03866 A14 1.95801 -0.00091 -0.00055 0.00045 -0.00011 1.95791 A15 1.93682 0.00106 0.00053 0.00040 0.00092 1.93774 A16 1.82900 -0.00162 -0.00089 -0.00070 -0.00159 1.82741 A17 1.78475 0.00181 0.00082 0.00057 0.00137 1.78612 A18 1.90374 -0.00002 -0.00005 0.00023 0.00018 1.90392 A19 1.91432 0.00001 -0.00006 0.00003 -0.00003 1.91429 A20 1.94146 -0.00004 0.00005 -0.00024 -0.00019 1.94127 A21 1.95353 0.00001 0.00000 0.00003 0.00003 1.95356 A22 1.88292 0.00001 0.00002 -0.00013 -0.00011 1.88281 A23 1.88853 -0.00001 -0.00000 -0.00000 -0.00001 1.88852 A24 1.88086 0.00003 -0.00002 0.00032 0.00030 1.88116 D1 -3.01654 0.00055 0.00055 -0.00270 -0.00216 -3.01870 D2 1.07702 -0.00016 -0.00013 -0.00288 -0.00301 1.07401 D3 -0.97924 -0.00044 -0.00014 -0.00258 -0.00272 -0.98196 D4 -0.92024 0.00056 0.00055 -0.00265 -0.00210 -0.92234 D5 -3.10986 -0.00015 -0.00013 -0.00283 -0.00296 -3.11282 D6 1.11706 -0.00044 -0.00014 -0.00253 -0.00266 1.11440 D7 1.18073 0.00057 0.00051 -0.00232 -0.00181 1.17892 D8 -1.00889 -0.00014 -0.00017 -0.00249 -0.00267 -1.01156 D9 -3.06515 -0.00042 -0.00018 -0.00219 -0.00237 -3.06752 D10 -2.63894 -0.00483 -0.00000 0.00000 0.00000 -2.63894 D11 1.53185 -0.00169 0.00152 0.00131 0.00283 1.53468 D12 -0.60263 -0.00179 0.00159 0.00040 0.00200 -0.60063 D13 -0.51156 -0.00272 0.00127 0.00039 0.00165 -0.50990 D14 -2.62395 0.00041 0.00279 0.00170 0.00448 -2.61947 D15 1.52475 0.00031 0.00286 0.00079 0.00365 1.52841 D16 1.59463 -0.00280 0.00118 -0.00031 0.00087 1.59550 D17 -0.51776 0.00033 0.00270 0.00100 0.00370 -0.51406 D18 -2.65224 0.00023 0.00277 0.00009 0.00287 -2.64938 D19 -0.96650 0.00051 0.00018 -0.00067 -0.00049 -0.96699 D20 1.11514 0.00050 0.00020 -0.00096 -0.00076 1.11438 D21 -3.06284 0.00051 0.00021 -0.00070 -0.00048 -3.06332 D22 -3.07569 -0.00029 -0.00038 -0.00182 -0.00220 -3.07789 D23 -0.99405 -0.00031 -0.00035 -0.00212 -0.00248 -0.99653 D24 1.11116 -0.00030 -0.00034 -0.00186 -0.00220 1.10896 D25 1.10141 -0.00022 -0.00030 -0.00096 -0.00126 1.10015 D26 -3.10014 -0.00023 -0.00028 -0.00125 -0.00153 -3.10167 D27 -0.99493 -0.00022 -0.00027 -0.00099 -0.00125 -0.99618 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.005262 0.001800 NO RMS Displacement 0.001726 0.001200 NO Predicted change in Energy=-1.036305D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097926 -0.705226 -0.045653 2 6 0 0.110695 0.099265 1.249136 3 6 0 1.592681 -0.027648 1.635597 4 35 0 2.029109 0.094488 3.576566 5 6 0 -0.881431 -0.384254 2.311907 6 1 0 -1.105869 -0.550029 -0.436596 7 1 0 0.608888 -0.415640 -0.828368 8 1 0 0.029753 -1.774136 0.144846 9 1 0 -1.900116 -0.315241 1.922845 10 1 0 -0.695223 -1.427226 2.581917 11 1 0 -0.823978 0.210519 3.222666 12 1 0 -0.096382 1.155257 1.049568 13 1 0 2.205634 0.736588 1.166600 14 1 0 1.982273 -1.007810 1.371083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538573 0.000000 3 C 2.478682 1.536795 0.000000 4 Br 4.276013 3.016167 1.993175 0.000000 5 C 2.504994 1.532184 2.589554 3.209330 0.000000 6 H 1.092187 2.177913 3.442243 5.133124 2.762630 7 H 1.093658 2.197577 2.681326 4.656254 3.476113 8 H 1.093234 2.176152 2.777643 4.389291 2.730967 9 H 2.697214 2.160801 3.516369 4.282695 1.092635 10 H 2.789654 2.180822 2.844089 3.275199 1.093329 11 H 3.470972 2.186506 2.900991 2.877292 1.089283 12 H 2.158913 1.094453 2.143741 3.468236 2.140069 13 H 2.975697 2.191292 1.086153 2.500278 3.478216 14 H 2.534941 2.177910 1.087413 2.466052 3.078112 6 7 8 9 10 6 H 0.000000 7 H 1.764068 0.000000 8 H 1.768093 1.768630 0.000000 9 H 2.500584 3.724829 3.002341 0.000000 10 H 3.170099 3.788674 2.566174 1.767103 0.000000 11 H 3.748078 4.342355 3.760410 1.767492 1.763334 12 H 2.477044 2.547894 3.068513 2.485646 3.062013 13 H 3.897650 2.803056 3.475942 4.305280 3.885896 14 H 3.607477 2.659781 2.429660 3.982090 2.968335 11 12 13 14 11 H 0.000000 12 H 2.478765 0.000000 13 H 3.699014 2.342703 0.000000 14 H 3.575993 3.017124 1.770488 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.4362665 1.4181014 1.2496217 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.9376951147 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.91D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000497 -0.000737 -0.000373 Rot= 1.000000 0.000044 0.000240 0.000081 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04476725 A.U. after 7 cycles NFock= 7 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000962193 0.003684536 -0.002457177 2 6 -0.001002696 -0.002628913 0.002985579 3 6 -0.000341385 -0.004753454 -0.000221013 4 35 0.000402443 0.003701423 -0.000330583 5 6 0.000001977 -0.000003900 0.000010703 6 1 0.000000160 -0.000004477 0.000001117 7 1 -0.000006066 0.000002392 0.000006704 8 1 -0.000001085 -0.000001023 0.000004351 9 1 -0.000003856 0.000002524 -0.000002501 10 1 0.000000850 0.000001711 -0.000003263 11 1 -0.000005135 0.000001035 -0.000005576 12 1 -0.000008279 0.000006614 0.000002464 13 1 -0.000000616 -0.000003941 0.000009488 14 1 0.000001495 -0.000004527 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.004753454 RMS 0.001328288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004699776 RMS 0.000960120 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 59 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.05D-06 DEPred=-1.04D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-02 DXNew= 1.0163D+00 3.7981D-02 Trust test= 1.02D+00 RLast= 1.27D-02 DXMaxT set to 6.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00251 0.00317 0.01474 0.03930 0.04188 Eigenvalues --- 0.04293 0.04560 0.04609 0.04800 0.04891 Eigenvalues --- 0.04963 0.11121 0.12046 0.12275 0.13024 Eigenvalues --- 0.13145 0.13982 0.14577 0.15252 0.16823 Eigenvalues --- 0.17594 0.18140 0.23219 0.28152 0.28668 Eigenvalues --- 0.31913 0.33385 0.33549 0.33850 0.33990 Eigenvalues --- 0.34111 0.34389 0.34677 0.35078 0.35324 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.33467002D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04571 -0.04571 Iteration 1 RMS(Cart)= 0.00015220 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000046 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90748 0.00000 -0.00001 0.00002 0.00001 2.90749 R2 2.06393 -0.00000 -0.00000 0.00000 -0.00000 2.06393 R3 2.06671 -0.00001 -0.00001 -0.00002 -0.00002 2.06669 R4 2.06591 0.00000 0.00000 -0.00000 0.00000 2.06591 R5 2.90412 0.00001 0.00003 0.00000 0.00003 2.90415 R6 2.89541 0.00000 -0.00000 0.00002 0.00002 2.89542 R7 2.06822 0.00001 -0.00000 0.00002 0.00002 2.06823 R8 3.76656 -0.00001 -0.00000 -0.00004 -0.00004 3.76652 R9 2.05253 -0.00001 -0.00000 -0.00002 -0.00002 2.05251 R10 2.05491 0.00001 -0.00000 0.00002 0.00002 2.05493 R11 2.06478 0.00000 0.00000 0.00001 0.00001 2.06479 R12 2.06609 -0.00000 -0.00000 -0.00001 -0.00001 2.06608 R13 2.05845 -0.00000 -0.00001 -0.00000 -0.00001 2.05844 A1 1.93057 0.00000 -0.00001 0.00002 0.00001 1.93058 A2 1.95649 -0.00000 -0.00001 -0.00000 -0.00002 1.95647 A3 1.92705 -0.00000 0.00001 -0.00004 -0.00003 1.92702 A4 1.87825 0.00000 0.00001 -0.00000 0.00001 1.87826 A5 1.88503 -0.00000 -0.00001 -0.00001 -0.00002 1.88501 A6 1.88402 0.00001 0.00001 0.00004 0.00005 1.88407 A7 1.87465 -0.00052 0.00004 -0.00008 -0.00004 1.87462 A8 1.90807 0.00190 0.00004 -0.00004 -0.00000 1.90807 A9 1.90223 -0.00146 -0.00004 0.00008 0.00003 1.90226 A10 2.00859 -0.00008 -0.00001 0.00003 0.00001 2.00860 A11 1.88388 0.00002 -0.00002 0.00008 0.00005 1.88393 A12 1.88436 0.00001 -0.00001 -0.00005 -0.00006 1.88430 A13 2.03866 -0.00002 -0.00003 0.00005 0.00002 2.03867 A14 1.95791 -0.00096 -0.00000 0.00004 0.00004 1.95795 A15 1.93774 0.00098 0.00004 -0.00006 -0.00002 1.93772 A16 1.82741 -0.00159 -0.00007 0.00001 -0.00006 1.82734 A17 1.78612 0.00168 0.00006 -0.00005 0.00001 1.78613 A18 1.90392 0.00001 0.00001 0.00000 0.00001 1.90393 A19 1.91429 -0.00000 -0.00000 -0.00004 -0.00004 1.91425 A20 1.94127 -0.00000 -0.00001 0.00002 0.00001 1.94128 A21 1.95356 0.00000 0.00000 0.00001 0.00001 1.95357 A22 1.88281 0.00000 -0.00001 0.00002 0.00002 1.88283 A23 1.88852 -0.00000 -0.00000 -0.00004 -0.00004 1.88848 A24 1.88116 0.00000 0.00001 0.00003 0.00004 1.88120 D1 -3.01870 0.00060 -0.00010 -0.00028 -0.00038 -3.01908 D2 1.07401 -0.00017 -0.00014 -0.00024 -0.00037 1.07363 D3 -0.98196 -0.00043 -0.00012 -0.00020 -0.00032 -0.98228 D4 -0.92234 0.00060 -0.00010 -0.00028 -0.00037 -0.92271 D5 -3.11282 -0.00017 -0.00014 -0.00023 -0.00036 -3.11319 D6 1.11440 -0.00043 -0.00012 -0.00019 -0.00031 1.11409 D7 1.17892 0.00060 -0.00008 -0.00026 -0.00034 1.17858 D8 -1.01156 -0.00017 -0.00012 -0.00021 -0.00033 -1.01189 D9 -3.06752 -0.00043 -0.00011 -0.00017 -0.00028 -3.06780 D10 -2.63894 -0.00470 0.00000 0.00000 -0.00000 -2.63894 D11 1.53468 -0.00172 0.00013 -0.00009 0.00004 1.53472 D12 -0.60063 -0.00176 0.00009 -0.00008 0.00001 -0.60062 D13 -0.50990 -0.00269 0.00008 -0.00010 -0.00002 -0.50993 D14 -2.61947 0.00029 0.00020 -0.00019 0.00002 -2.61945 D15 1.52841 0.00025 0.00017 -0.00018 -0.00001 1.52840 D16 1.59550 -0.00272 0.00004 -0.00009 -0.00005 1.59545 D17 -0.51406 0.00026 0.00017 -0.00018 -0.00001 -0.51407 D18 -2.64938 0.00023 0.00013 -0.00017 -0.00003 -2.64941 D19 -0.96699 0.00046 -0.00002 0.00000 -0.00002 -0.96701 D20 1.11438 0.00046 -0.00003 0.00002 -0.00002 1.11436 D21 -3.06332 0.00047 -0.00002 0.00007 0.00005 -3.06327 D22 -3.07789 -0.00024 -0.00010 0.00012 0.00002 -3.07787 D23 -0.99653 -0.00024 -0.00011 0.00014 0.00003 -0.99650 D24 1.10896 -0.00024 -0.00010 0.00019 0.00009 1.10905 D25 1.10015 -0.00022 -0.00006 0.00004 -0.00001 1.10014 D26 -3.10167 -0.00022 -0.00007 0.00006 -0.00001 -3.10168 D27 -0.99618 -0.00022 -0.00006 0.00011 0.00006 -0.99612 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000649 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-1.269156D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5386 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0922 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5368 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5322 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0945 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9932 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0862 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0874 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0926 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0933 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0893 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.6136 -DE/DX = 0.0 ! ! A2 A(2,1,7) 112.0986 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.412 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.6158 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.0045 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9463 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.4098 -DE/DX = -0.0005 ! ! A8 A(1,2,5) 109.3245 -DE/DX = 0.0019 ! ! A9 A(1,2,12) 108.9897 -DE/DX = -0.0015 ! ! A10 A(3,2,5) 115.0836 -DE/DX = -0.0001 ! ! A11 A(3,2,12) 107.9384 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.9658 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.8064 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.1799 -DE/DX = -0.001 ! ! A15 A(2,3,14) 111.0243 -DE/DX = 0.001 ! ! A16 A(4,3,13) 104.7027 -DE/DX = -0.0016 ! ! A17 A(4,3,14) 102.3372 -DE/DX = 0.0017 ! ! A18 A(13,3,14) 109.0867 -DE/DX = 0.0 ! ! A19 A(2,5,9) 109.6809 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.2267 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.9308 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.8771 -DE/DX = 0.0 ! ! A23 A(9,5,11) 108.2042 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.7825 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -172.9585 -DE/DX = 0.0006 ! ! D2 D(6,1,2,5) 61.5361 -DE/DX = -0.0002 ! ! D3 D(6,1,2,12) -56.2619 -DE/DX = -0.0004 ! ! D4 D(7,1,2,3) -52.8462 -DE/DX = 0.0006 ! ! D5 D(7,1,2,5) -178.3516 -DE/DX = -0.0002 ! ! D6 D(7,1,2,12) 63.8504 -DE/DX = -0.0004 ! ! D7 D(8,1,2,3) 67.5472 -DE/DX = 0.0006 ! ! D8 D(8,1,2,5) -57.9582 -DE/DX = -0.0002 ! ! D9 D(8,1,2,12) -175.7562 -DE/DX = -0.0004 ! ! D10 D(1,2,3,4) -151.2002 -DE/DX = -0.0047 ! ! D11 D(1,2,3,13) 87.9307 -DE/DX = -0.0017 ! ! D12 D(1,2,3,14) -34.4137 -DE/DX = -0.0018 ! ! D13 D(5,2,3,4) -29.2153 -DE/DX = -0.0027 ! ! D14 D(5,2,3,13) -150.0845 -DE/DX = 0.0003 ! ! D15 D(5,2,3,14) 87.5712 -DE/DX = 0.0003 ! ! D16 D(12,2,3,4) 91.4155 -DE/DX = -0.0027 ! ! D17 D(12,2,3,13) -29.4537 -DE/DX = 0.0003 ! ! D18 D(12,2,3,14) -151.798 -DE/DX = 0.0002 ! ! D19 D(1,2,5,9) -55.4042 -DE/DX = 0.0005 ! ! D20 D(1,2,5,10) 63.8493 -DE/DX = 0.0005 ! ! D21 D(1,2,5,11) -175.5153 -DE/DX = 0.0005 ! ! D22 D(3,2,5,9) -176.3502 -DE/DX = -0.0002 ! ! D23 D(3,2,5,10) -57.0967 -DE/DX = -0.0002 ! ! D24 D(3,2,5,11) 63.5387 -DE/DX = -0.0002 ! ! D25 D(12,2,5,9) 63.0341 -DE/DX = -0.0002 ! ! D26 D(12,2,5,10) -177.7124 -DE/DX = -0.0002 ! ! D27 D(12,2,5,11) -57.077 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00791337 RMS(Int)= 0.00621240 Iteration 2 RMS(Cart)= 0.00007416 RMS(Int)= 0.00621216 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00621216 Iteration 1 RMS(Cart)= 0.00494796 RMS(Int)= 0.00388571 Iteration 2 RMS(Cart)= 0.00309427 RMS(Int)= 0.00431680 Iteration 3 RMS(Cart)= 0.00193500 RMS(Int)= 0.00494393 Iteration 4 RMS(Cart)= 0.00121002 RMS(Int)= 0.00542966 Iteration 5 RMS(Cart)= 0.00075666 RMS(Int)= 0.00576042 Iteration 6 RMS(Cart)= 0.00047316 RMS(Int)= 0.00597597 Iteration 7 RMS(Cart)= 0.00029587 RMS(Int)= 0.00611378 Iteration 8 RMS(Cart)= 0.00018501 RMS(Int)= 0.00620105 Iteration 9 RMS(Cart)= 0.00011569 RMS(Int)= 0.00625603 Iteration 10 RMS(Cart)= 0.00007234 RMS(Int)= 0.00629057 Iteration 11 RMS(Cart)= 0.00004524 RMS(Int)= 0.00631223 Iteration 12 RMS(Cart)= 0.00002829 RMS(Int)= 0.00632579 Iteration 13 RMS(Cart)= 0.00001769 RMS(Int)= 0.00633428 Iteration 14 RMS(Cart)= 0.00001106 RMS(Int)= 0.00633960 Iteration 15 RMS(Cart)= 0.00000692 RMS(Int)= 0.00634292 Iteration 16 RMS(Cart)= 0.00000433 RMS(Int)= 0.00634500 Iteration 17 RMS(Cart)= 0.00000270 RMS(Int)= 0.00634630 Iteration 18 RMS(Cart)= 0.00000169 RMS(Int)= 0.00634711 Iteration 19 RMS(Cart)= 0.00000106 RMS(Int)= 0.00634762 Iteration 20 RMS(Cart)= 0.00000066 RMS(Int)= 0.00634794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103012 -0.712549 -0.034746 2 6 0 0.115919 0.114659 1.243965 3 6 0 1.597479 -0.006742 1.633879 4 35 0 2.022519 0.042401 3.580694 5 6 0 -0.877826 -0.380141 2.300030 6 1 0 -1.114834 -0.566052 -0.418980 7 1 0 0.595966 -0.435229 -0.828858 8 1 0 0.028555 -1.777768 0.173079 9 1 0 -1.895089 -0.316881 1.906271 10 1 0 -0.685438 -1.422805 2.566869 11 1 0 -0.829090 0.211476 3.213347 12 1 0 -0.095933 1.170732 1.049851 13 1 0 2.219578 0.755857 1.174368 14 1 0 1.979316 -0.988051 1.362346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538605 0.000000 3 C 2.484783 1.536812 0.000000 4 Br 4.261367 3.016729 1.993280 0.000000 5 C 2.482340 1.532198 2.590428 3.198538 0.000000 6 H 1.092191 2.177959 3.447274 5.119629 2.735645 7 H 1.093659 2.197593 2.692899 4.659113 3.459052 8 H 1.093248 2.176168 2.780646 4.347499 2.701630 9 H 2.671262 2.160793 3.516875 4.275562 1.092644 10 H 2.759001 2.180835 2.843838 3.241559 1.093326 11 H 3.454146 2.186523 2.903545 2.880140 1.089282 12 H 2.173281 1.094465 2.143637 3.487999 2.139979 13 H 3.002099 2.200310 1.086148 2.517590 3.485903 14 H 2.522669 2.168463 1.087426 2.446378 3.067908 6 7 8 9 10 6 H 0.000000 7 H 1.764073 0.000000 8 H 1.768086 1.768684 0.000000 9 H 2.465295 3.701391 2.972970 0.000000 10 H 3.135873 3.761418 2.523096 1.767119 0.000000 11 H 3.725587 4.334563 3.733078 1.767473 1.763361 12 H 2.492397 2.566591 3.078616 2.486646 3.061910 13 H 3.924858 2.840372 3.496057 4.314735 3.889055 14 H 3.595132 2.649650 2.417328 3.969551 2.956484 11 12 13 14 11 H 0.000000 12 H 2.477581 0.000000 13 H 3.707852 2.355678 0.000000 14 H 3.571024 3.010757 1.770389 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.4410480 1.4231866 1.2568768 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.3136822844 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.83D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.005685 0.022753 0.000945 Rot= 0.999976 -0.005385 0.000973 0.004198 Ang= -0.79 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04374315 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002525474 0.005749196 -0.004535131 2 6 -0.002547447 -0.004189984 0.004137042 3 6 -0.000824569 -0.009406152 -0.000279358 4 35 0.000810446 0.005386378 -0.000025626 5 6 0.000123709 0.001370267 0.002210478 6 1 0.000105361 0.000059936 0.000013741 7 1 -0.000036891 -0.000231211 -0.000366729 8 1 0.000094820 0.000285458 0.000272546 9 1 0.000130251 0.000100240 -0.000033512 10 1 0.000042473 0.000177809 -0.000041186 11 1 -0.000271411 -0.000110052 0.000289239 12 1 -0.000425980 -0.000544602 -0.001405239 13 1 -0.000389190 0.000794172 0.001165841 14 1 0.000662956 0.000558547 -0.001402104 ------------------------------------------------------------------- Cartesian Forces: Max 0.009406152 RMS 0.002364196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007514198 RMS 0.001645327 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 60 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00251 0.00316 0.01471 0.03924 0.04195 Eigenvalues --- 0.04301 0.04560 0.04609 0.04800 0.04882 Eigenvalues --- 0.04962 0.11129 0.12042 0.12283 0.13035 Eigenvalues --- 0.13144 0.13983 0.14578 0.15254 0.16811 Eigenvalues --- 0.17600 0.18122 0.23218 0.28139 0.28667 Eigenvalues --- 0.31899 0.33384 0.33550 0.33851 0.33987 Eigenvalues --- 0.34110 0.34389 0.34678 0.35072 0.35324 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.84456803D-04 EMin= 2.50530273D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02276190 RMS(Int)= 0.00045342 Iteration 2 RMS(Cart)= 0.00044422 RMS(Int)= 0.00007177 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00007177 Iteration 1 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90754 0.00030 0.00000 -0.00041 -0.00041 2.90713 R2 2.06394 -0.00009 0.00000 0.00003 0.00003 2.06397 R3 2.06672 0.00018 0.00000 -0.00027 -0.00027 2.06645 R4 2.06594 -0.00022 0.00000 0.00006 0.00006 2.06600 R5 2.90415 0.00032 0.00000 0.00483 0.00483 2.90899 R6 2.89543 0.00116 0.00000 0.00043 0.00043 2.89587 R7 2.06824 -0.00019 0.00000 0.00009 0.00009 2.06833 R8 3.76675 0.00028 0.00000 -0.00010 -0.00010 3.76665 R9 2.05252 -0.00016 0.00000 -0.00038 -0.00038 2.05214 R10 2.05494 0.00008 0.00000 -0.00027 -0.00027 2.05467 R11 2.06480 -0.00010 0.00000 0.00019 0.00019 2.06498 R12 2.06609 -0.00017 0.00000 -0.00054 -0.00054 2.06555 R13 2.05844 0.00017 0.00000 0.00001 0.00001 2.05846 A1 1.93059 -0.00005 0.00000 0.00070 0.00070 1.93130 A2 1.95647 0.00067 0.00000 -0.00036 -0.00036 1.95611 A3 1.92702 -0.00060 0.00000 -0.00087 -0.00087 1.92615 A4 1.87825 -0.00022 0.00000 0.00010 0.00010 1.87835 A5 1.88500 0.00024 0.00000 0.00007 0.00007 1.88507 A6 1.88408 -0.00004 0.00000 0.00039 0.00039 1.88447 A7 1.88133 -0.00191 0.00000 -0.00483 -0.00504 1.87629 A8 1.88275 0.00512 0.00000 0.02503 0.02505 1.90780 A9 1.92179 -0.00283 0.00000 -0.01988 -0.01989 1.90190 A10 2.00962 -0.00108 0.00000 0.00316 0.00308 2.01270 A11 1.88371 0.00108 0.00000 -0.00175 -0.00186 1.88184 A12 1.88421 -0.00057 0.00000 -0.00328 -0.00313 1.88108 A13 2.03916 0.00060 0.00000 0.00474 0.00452 2.04368 A14 1.97074 -0.00194 0.00000 -0.01208 -0.01213 1.95861 A15 1.92458 0.00189 0.00000 0.01309 0.01297 1.93755 A16 1.84810 -0.00274 0.00000 -0.02227 -0.02241 1.82569 A17 1.76324 0.00261 0.00000 0.02022 0.01996 1.78320 A18 1.90375 -0.00007 0.00000 -0.00143 -0.00137 1.90239 A19 1.91426 -0.00025 0.00000 -0.00160 -0.00160 1.91265 A20 1.94128 -0.00015 0.00000 0.00103 0.00103 1.94231 A21 1.95357 0.00059 0.00000 0.00015 0.00015 1.95372 A22 1.88283 0.00013 0.00000 0.00061 0.00061 1.88343 A23 1.88848 -0.00016 0.00000 -0.00051 -0.00051 1.88797 A24 1.88121 -0.00018 0.00000 0.00033 0.00033 1.88154 D1 -3.02719 0.00060 0.00000 0.00626 0.00622 -3.02097 D2 1.07585 -0.00006 0.00000 -0.01004 -0.01010 1.06575 D3 -0.97639 -0.00078 0.00000 -0.00963 -0.00953 -0.98592 D4 -0.93084 0.00073 0.00000 0.00663 0.00660 -0.92424 D5 -3.11098 0.00008 0.00000 -0.00966 -0.00972 -3.12070 D6 1.11997 -0.00064 0.00000 -0.00925 -0.00916 1.11081 D7 1.17047 0.00072 0.00000 0.00628 0.00625 1.17672 D8 -1.00967 0.00006 0.00000 -0.01001 -0.01007 -1.01974 D9 -3.06191 -0.00066 0.00000 -0.00960 -0.00951 -3.07142 D10 -2.57611 -0.00751 0.00000 0.00000 -0.00000 -2.57611 D11 1.55757 -0.00247 0.00000 0.03781 0.03778 1.59535 D12 -0.57701 -0.00240 0.00000 0.03857 0.03867 -0.53834 D13 -0.47397 -0.00306 0.00000 0.03057 0.03051 -0.44346 D14 -2.62348 0.00198 0.00000 0.06838 0.06829 -2.55519 D15 1.52513 0.00206 0.00000 0.06914 0.06918 1.59431 D16 1.63179 -0.00371 0.00000 0.02714 0.02713 1.65892 D17 -0.51772 0.00133 0.00000 0.06495 0.06491 -0.45281 D18 -2.65230 0.00141 0.00000 0.06571 0.06580 -2.58650 D19 -0.97323 0.00052 0.00000 0.00260 0.00263 -0.97060 D20 1.10813 0.00043 0.00000 0.00297 0.00300 1.11113 D21 -3.06950 0.00050 0.00000 0.00422 0.00425 -3.06525 D22 -3.07459 -0.00008 0.00000 -0.01162 -0.01168 -3.08627 D23 -0.99322 -0.00017 0.00000 -0.01125 -0.01132 -1.00454 D24 1.11233 -0.00010 0.00000 -0.01000 -0.01007 1.10227 D25 1.10311 -0.00034 0.00000 -0.00902 -0.00899 1.09412 D26 -3.09871 -0.00042 0.00000 -0.00865 -0.00862 -3.10733 D27 -0.99316 -0.00035 0.00000 -0.00740 -0.00737 -1.00053 Item Value Threshold Converged? Maximum Force 0.002102 0.000450 NO RMS Force 0.000598 0.000300 NO Maximum Displacement 0.074864 0.001800 NO RMS Displacement 0.022716 0.001200 NO Predicted change in Energy=-2.484297D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097589 -0.719098 -0.040607 2 6 0 0.110180 0.099133 1.245461 3 6 0 1.595281 -0.017379 1.633480 4 35 0 2.030699 0.015113 3.578297 5 6 0 -0.884657 -0.371588 2.311789 6 1 0 -1.107287 -0.573708 -0.430842 7 1 0 0.605811 -0.433431 -0.827628 8 1 0 0.036548 -1.785222 0.161012 9 1 0 -1.902281 -0.301239 1.919899 10 1 0 -0.703387 -1.412532 2.591638 11 1 0 -0.826738 0.231589 3.216982 12 1 0 -0.099343 1.152532 1.034733 13 1 0 2.195412 0.779913 1.205170 14 1 0 2.005461 -0.975177 1.322730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538389 0.000000 3 C 2.482093 1.539370 0.000000 4 Br 4.262058 3.022842 1.993228 0.000000 5 C 2.504797 1.532428 2.595315 3.202011 0.000000 6 H 1.092205 2.178286 3.445984 5.125121 2.759066 7 H 1.093516 2.197037 2.684996 4.652276 3.475810 8 H 1.093281 2.175372 2.779043 4.346915 2.733646 9 H 2.697241 2.159899 3.520732 4.280034 1.092743 10 H 2.788648 2.181563 2.854540 3.238347 1.093041 11 H 3.470930 2.186837 2.904417 2.888314 1.089289 12 H 2.158556 1.094512 2.144514 3.507209 2.137880 13 H 3.009460 2.193919 1.085947 2.498755 3.469493 14 H 2.519342 2.179955 1.087286 2.463512 3.113734 6 7 8 9 10 6 H 0.000000 7 H 1.764035 0.000000 8 H 1.768168 1.768843 0.000000 9 H 2.496446 3.722487 3.009144 0.000000 10 H 3.162617 3.789989 2.567946 1.767358 0.000000 11 H 3.746176 4.342041 3.761880 1.767236 1.763350 12 H 2.478663 2.545764 3.067940 2.479427 3.060781 13 H 3.926404 2.851544 3.511534 4.297769 3.890006 14 H 3.595190 2.622317 2.425361 4.010144 3.023122 11 12 13 14 11 H 0.000000 12 H 2.477791 0.000000 13 H 3.671708 2.331050 0.000000 14 H 3.614669 3.006707 1.769249 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3683871 1.4227653 1.2543121 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.9909268587 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.85D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.001029 -0.001650 0.003464 Rot= 0.999994 -0.001706 -0.000946 0.002793 Ang= -0.39 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04399098 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000822419 0.003621018 -0.002336853 2 6 -0.001015749 -0.002624836 0.003122779 3 6 -0.000205413 -0.004798315 -0.000572768 4 35 0.000220997 0.003640457 -0.000060578 5 6 0.000005256 0.000104903 -0.000049622 6 1 -0.000007060 0.000019326 -0.000010296 7 1 0.000051330 -0.000016965 -0.000046838 8 1 0.000016557 0.000000616 -0.000038243 9 1 0.000037452 -0.000024893 0.000023241 10 1 -0.000000809 -0.000019729 0.000018605 11 1 0.000042853 -0.000005526 0.000053124 12 1 0.000087498 -0.000057353 -0.000056610 13 1 -0.000025667 0.000094188 -0.000015952 14 1 -0.000029663 0.000067110 -0.000029991 ------------------------------------------------------------------- Cartesian Forces: Max 0.004798315 RMS 0.001324502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004613316 RMS 0.000944101 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 60 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.48D-04 DEPred=-2.48D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 1.0163D+00 4.8575D-01 Trust test= 9.98D-01 RLast= 1.62D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00251 0.00316 0.01449 0.03931 0.04189 Eigenvalues --- 0.04293 0.04567 0.04610 0.04805 0.04889 Eigenvalues --- 0.04964 0.11119 0.12042 0.12287 0.13064 Eigenvalues --- 0.13162 0.13967 0.14575 0.15264 0.16853 Eigenvalues --- 0.17635 0.18134 0.23225 0.28171 0.28635 Eigenvalues --- 0.31947 0.33386 0.33549 0.33857 0.33993 Eigenvalues --- 0.34108 0.34394 0.34680 0.35083 0.35291 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.52518630D-06 EMin= 2.50976211D-03 Quartic linear search produced a step of 0.02936. Iteration 1 RMS(Cart)= 0.00148894 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000223 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90713 -0.00001 -0.00001 -0.00018 -0.00019 2.90695 R2 2.06397 0.00001 0.00000 0.00002 0.00003 2.06399 R3 2.06645 0.00006 -0.00001 0.00018 0.00017 2.06662 R4 2.06600 -0.00001 0.00000 0.00003 0.00004 2.06604 R5 2.90899 -0.00013 0.00014 -0.00020 -0.00005 2.90893 R6 2.89587 -0.00004 0.00001 -0.00027 -0.00026 2.89561 R7 2.06833 -0.00006 0.00000 -0.00010 -0.00009 2.06823 R8 3.76665 0.00005 -0.00000 0.00035 0.00035 3.76700 R9 2.05214 0.00006 -0.00001 0.00018 0.00017 2.05231 R10 2.05467 -0.00006 -0.00001 -0.00021 -0.00021 2.05446 R11 2.06498 -0.00005 0.00001 -0.00014 -0.00013 2.06485 R12 2.06555 0.00002 -0.00002 0.00014 0.00012 2.06567 R13 2.05846 0.00004 0.00000 0.00005 0.00005 2.05850 A1 1.93130 -0.00002 0.00002 -0.00010 -0.00008 1.93122 A2 1.95611 0.00002 -0.00001 -0.00006 -0.00007 1.95604 A3 1.92615 0.00005 -0.00003 0.00050 0.00048 1.92663 A4 1.87835 -0.00000 0.00000 0.00001 0.00001 1.87836 A5 1.88507 -0.00000 0.00000 0.00009 0.00009 1.88516 A6 1.88447 -0.00004 0.00001 -0.00045 -0.00044 1.88403 A7 1.87629 -0.00038 -0.00015 0.00109 0.00094 1.87722 A8 1.90780 0.00189 0.00074 0.00002 0.00075 1.90855 A9 1.90190 -0.00149 -0.00058 -0.00047 -0.00106 1.90085 A10 2.01270 -0.00022 0.00009 -0.00004 0.00005 2.01274 A11 1.88184 -0.00002 -0.00005 -0.00109 -0.00115 1.88070 A12 1.88108 0.00008 -0.00009 0.00043 0.00035 1.88143 A13 2.04368 -0.00030 0.00013 -0.00117 -0.00104 2.04264 A14 1.95861 -0.00097 -0.00036 -0.00031 -0.00067 1.95794 A15 1.93755 0.00100 0.00038 0.00032 0.00070 1.93825 A16 1.82569 -0.00140 -0.00066 0.00038 -0.00029 1.82540 A17 1.78320 0.00176 0.00059 0.00046 0.00104 1.78424 A18 1.90239 0.00004 -0.00004 0.00047 0.00043 1.90282 A19 1.91265 0.00003 -0.00005 0.00035 0.00031 1.91296 A20 1.94231 0.00001 0.00003 -0.00012 -0.00009 1.94222 A21 1.95372 -0.00002 0.00000 -0.00007 -0.00006 1.95365 A22 1.88343 -0.00002 0.00002 -0.00023 -0.00021 1.88322 A23 1.88797 0.00001 -0.00001 0.00039 0.00038 1.88835 A24 1.88154 -0.00002 0.00001 -0.00034 -0.00033 1.88121 D1 -3.02097 0.00058 0.00018 0.00210 0.00228 -3.01869 D2 1.06575 -0.00011 -0.00030 0.00142 0.00112 1.06687 D3 -0.98592 -0.00043 -0.00028 0.00116 0.00089 -0.98503 D4 -0.92424 0.00058 0.00019 0.00200 0.00220 -0.92204 D5 -3.12070 -0.00012 -0.00029 0.00132 0.00103 -3.11967 D6 1.11081 -0.00043 -0.00027 0.00106 0.00080 1.11161 D7 1.17672 0.00056 0.00018 0.00174 0.00192 1.17864 D8 -1.01974 -0.00013 -0.00030 0.00105 0.00076 -1.01899 D9 -3.07142 -0.00045 -0.00028 0.00080 0.00052 -3.07090 D10 -2.57611 -0.00461 -0.00000 0.00000 0.00000 -2.57611 D11 1.59535 -0.00165 0.00111 0.00067 0.00177 1.59712 D12 -0.53834 -0.00173 0.00114 0.00005 0.00118 -0.53715 D13 -0.44346 -0.00260 0.00090 0.00082 0.00172 -0.44175 D14 -2.55519 0.00037 0.00201 0.00149 0.00349 -2.55170 D15 1.59431 0.00028 0.00203 0.00087 0.00290 1.59721 D16 1.65892 -0.00265 0.00080 0.00055 0.00135 1.66026 D17 -0.45281 0.00031 0.00191 0.00122 0.00312 -0.44969 D18 -2.58650 0.00023 0.00193 0.00060 0.00253 -2.58397 D19 -0.97060 0.00050 0.00008 -0.00010 -0.00002 -0.97063 D20 1.11113 0.00050 0.00009 -0.00023 -0.00014 1.11099 D21 -3.06525 0.00047 0.00012 -0.00079 -0.00067 -3.06591 D22 -3.08627 -0.00030 -0.00034 -0.00151 -0.00186 -3.08813 D23 -1.00454 -0.00030 -0.00033 -0.00165 -0.00198 -1.00652 D24 1.10227 -0.00033 -0.00030 -0.00220 -0.00250 1.09976 D25 1.09412 -0.00019 -0.00026 -0.00041 -0.00067 1.09344 D26 -3.10733 -0.00019 -0.00025 -0.00054 -0.00079 -3.10813 D27 -1.00053 -0.00022 -0.00022 -0.00110 -0.00132 -1.00185 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.003934 0.001800 NO RMS Displacement 0.001489 0.001200 NO Predicted change in Energy=-9.346652D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097996 -0.719588 -0.040950 2 6 0 0.110345 0.098043 1.245288 3 6 0 1.595460 -0.017401 1.633461 4 35 0 2.028617 0.015090 3.578971 5 6 0 -0.884290 -0.371503 2.312126 6 1 0 -1.107258 -0.572428 -0.431689 7 1 0 0.606361 -0.434808 -0.827560 8 1 0 0.034547 -1.786057 0.159998 9 1 0 -1.902107 -0.300370 1.921075 10 1 0 -0.703862 -1.412673 2.591926 11 1 0 -0.824820 0.231420 3.217416 12 1 0 -0.098442 1.151372 1.033742 13 1 0 2.194170 0.781824 1.206546 14 1 0 2.007383 -0.974015 1.321764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538289 0.000000 3 C 2.482844 1.539342 0.000000 4 Br 4.262166 3.022039 1.993411 0.000000 5 C 2.505271 1.532290 2.595214 3.199902 0.000000 6 H 1.092219 2.178150 3.446387 5.124868 2.760182 7 H 1.093606 2.196966 2.684990 4.652175 3.476158 8 H 1.093300 2.175645 2.781310 4.348542 2.734388 9 H 2.698167 2.159950 3.520763 4.277701 1.092672 10 H 2.789170 2.181428 2.855227 3.237160 1.093104 11 H 3.471259 2.186690 2.903202 2.884376 1.089313 12 H 2.157650 1.094462 2.143595 3.506238 2.137982 13 H 3.010732 2.193486 1.086035 2.498737 3.468340 14 H 2.520782 2.180346 1.087173 2.464500 3.115382 6 7 8 9 10 6 H 0.000000 7 H 1.764126 0.000000 8 H 1.768250 1.768648 0.000000 9 H 2.498260 3.723638 3.009865 0.000000 10 H 3.164014 3.790222 2.568839 1.767215 0.000000 11 H 3.747254 4.342116 3.762517 1.767441 1.763210 12 H 2.477233 2.545027 3.067508 2.479541 3.060849 13 H 3.926478 2.852879 3.514718 4.296648 3.890203 14 H 3.596784 2.621679 2.429237 4.012117 3.025984 11 12 13 14 11 H 0.000000 12 H 2.478380 0.000000 13 H 3.668902 2.328625 0.000000 14 H 3.614961 3.005783 1.769502 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3693306 1.4232913 1.2546928 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.0233936505 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.86D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000148 -0.000724 -0.000359 Rot= 1.000000 0.000050 0.000225 -0.000007 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04399190 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000900893 0.003516426 -0.002359867 2 6 -0.000996405 -0.002472607 0.003028375 3 6 -0.000229677 -0.004611977 -0.000514304 4 35 0.000312728 0.003574833 -0.000128132 5 6 0.000005908 -0.000003159 -0.000016657 6 1 0.000001762 0.000002967 -0.000003276 7 1 0.000004758 0.000001251 -0.000011932 8 1 0.000005465 0.000003042 -0.000006570 9 1 0.000000341 0.000002899 0.000002259 10 1 0.000000368 0.000004720 0.000002822 11 1 -0.000001526 0.000001245 0.000007015 12 1 -0.000001785 -0.000009435 0.000002605 13 1 -0.000005868 -0.000001808 -0.000004025 14 1 0.000003039 -0.000008396 0.000001686 ------------------------------------------------------------------- Cartesian Forces: Max 0.004611977 RMS 0.001286428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004516945 RMS 0.000922583 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 60 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.21D-07 DEPred=-9.35D-07 R= 9.85D-01 Trust test= 9.85D-01 RLast= 9.48D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00251 0.00317 0.01453 0.03931 0.04189 Eigenvalues --- 0.04301 0.04563 0.04610 0.04768 0.04894 Eigenvalues --- 0.04976 0.11103 0.12040 0.12296 0.13121 Eigenvalues --- 0.13141 0.13953 0.14574 0.15226 0.16848 Eigenvalues --- 0.17635 0.18296 0.23397 0.28179 0.28691 Eigenvalues --- 0.32036 0.33394 0.33537 0.33790 0.33993 Eigenvalues --- 0.34053 0.34392 0.34703 0.34953 0.35196 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.07745232D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96671 0.03329 Iteration 1 RMS(Cart)= 0.00016734 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000045 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90695 -0.00001 0.00001 -0.00003 -0.00002 2.90692 R2 2.06399 0.00000 -0.00000 0.00001 0.00000 2.06400 R3 2.06662 0.00001 -0.00001 0.00005 0.00004 2.06666 R4 2.06604 -0.00000 -0.00000 -0.00001 -0.00002 2.06602 R5 2.90893 -0.00001 0.00000 -0.00002 -0.00001 2.90892 R6 2.89561 -0.00001 0.00001 -0.00005 -0.00004 2.89557 R7 2.06823 -0.00001 0.00000 -0.00003 -0.00003 2.06821 R8 3.76700 0.00000 -0.00001 0.00001 0.00000 3.76700 R9 2.05231 -0.00000 -0.00001 -0.00000 -0.00001 2.05230 R10 2.05446 0.00001 0.00001 0.00002 0.00002 2.05448 R11 2.06485 -0.00000 0.00000 -0.00001 -0.00000 2.06485 R12 2.06567 -0.00000 -0.00000 -0.00001 -0.00001 2.06566 R13 2.05850 0.00001 -0.00000 0.00002 0.00002 2.05853 A1 1.93122 -0.00000 0.00000 0.00001 0.00001 1.93122 A2 1.95604 0.00000 0.00000 -0.00000 -0.00000 1.95604 A3 1.92663 0.00001 -0.00002 0.00009 0.00007 1.92670 A4 1.87836 -0.00000 -0.00000 -0.00007 -0.00007 1.87829 A5 1.88516 0.00000 -0.00000 0.00004 0.00004 1.88519 A6 1.88403 -0.00001 0.00001 -0.00006 -0.00005 1.88398 A7 1.87722 -0.00050 -0.00003 -0.00006 -0.00009 1.87713 A8 1.90855 0.00183 -0.00003 0.00009 0.00007 1.90862 A9 1.90085 -0.00141 0.00004 -0.00003 0.00000 1.90085 A10 2.01274 -0.00008 -0.00000 0.00001 0.00001 2.01275 A11 1.88070 0.00001 0.00004 -0.00000 0.00003 1.88073 A12 1.88143 0.00001 -0.00001 -0.00001 -0.00002 1.88141 A13 2.04264 -0.00002 0.00003 -0.00000 0.00003 2.04267 A14 1.95794 -0.00093 0.00002 -0.00006 -0.00004 1.95790 A15 1.93825 0.00094 -0.00002 0.00001 -0.00002 1.93823 A16 1.82540 -0.00151 0.00001 0.00005 0.00007 1.82547 A17 1.78424 0.00161 -0.00003 -0.00002 -0.00005 1.78419 A18 1.90282 0.00001 -0.00001 0.00003 0.00001 1.90283 A19 1.91296 0.00000 -0.00001 0.00003 0.00002 1.91298 A20 1.94222 0.00000 0.00000 0.00003 0.00003 1.94225 A21 1.95365 0.00000 0.00000 -0.00000 0.00000 1.95366 A22 1.88322 0.00000 0.00001 0.00002 0.00003 1.88325 A23 1.88835 -0.00000 -0.00001 -0.00002 -0.00004 1.88832 A24 1.88121 -0.00000 0.00001 -0.00006 -0.00005 1.88117 D1 -3.01869 0.00058 -0.00008 -0.00018 -0.00026 -3.01894 D2 1.06687 -0.00016 -0.00004 -0.00021 -0.00025 1.06662 D3 -0.98503 -0.00041 -0.00003 -0.00024 -0.00027 -0.98530 D4 -0.92204 0.00058 -0.00007 -0.00027 -0.00035 -0.92239 D5 -3.11967 -0.00017 -0.00003 -0.00030 -0.00034 -3.12001 D6 1.11161 -0.00042 -0.00003 -0.00033 -0.00035 1.11126 D7 1.17864 0.00058 -0.00006 -0.00029 -0.00036 1.17828 D8 -1.01899 -0.00017 -0.00003 -0.00032 -0.00035 -1.01934 D9 -3.07090 -0.00042 -0.00002 -0.00035 -0.00036 -3.07126 D10 -2.57611 -0.00452 -0.00000 0.00000 -0.00000 -2.57611 D11 1.59712 -0.00165 -0.00006 -0.00003 -0.00008 1.59704 D12 -0.53715 -0.00168 -0.00004 -0.00002 -0.00006 -0.53721 D13 -0.44175 -0.00259 -0.00006 0.00008 0.00002 -0.44172 D14 -2.55170 0.00028 -0.00012 0.00006 -0.00006 -2.55176 D15 1.59721 0.00024 -0.00010 0.00006 -0.00004 1.59717 D16 1.66026 -0.00261 -0.00004 0.00007 0.00002 1.66029 D17 -0.44969 0.00025 -0.00010 0.00005 -0.00006 -0.44975 D18 -2.58397 0.00022 -0.00008 0.00005 -0.00003 -2.58400 D19 -0.97063 0.00045 0.00000 -0.00023 -0.00023 -0.97086 D20 1.11099 0.00045 0.00000 -0.00017 -0.00016 1.11082 D21 -3.06591 0.00045 0.00002 -0.00022 -0.00020 -3.06611 D22 -3.08813 -0.00024 0.00006 -0.00023 -0.00017 -3.08830 D23 -1.00652 -0.00024 0.00007 -0.00017 -0.00010 -1.00662 D24 1.09976 -0.00024 0.00008 -0.00022 -0.00014 1.09963 D25 1.09344 -0.00022 0.00002 -0.00022 -0.00020 1.09324 D26 -3.10813 -0.00021 0.00003 -0.00016 -0.00013 -3.10826 D27 -1.00185 -0.00021 0.00004 -0.00021 -0.00017 -1.00202 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000821 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-1.583509D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5383 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0922 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0936 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5393 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5323 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0945 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9934 -DE/DX = 0.0 ! ! R9 R(3,13) 1.086 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0872 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0927 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0931 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0893 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.6505 -DE/DX = 0.0 ! ! A2 A(2,1,7) 112.0728 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.3878 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.6224 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.0115 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9469 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.557 -DE/DX = -0.0005 ! ! A8 A(1,2,5) 109.3518 -DE/DX = 0.0018 ! ! A9 A(1,2,12) 108.9104 -DE/DX = -0.0014 ! ! A10 A(3,2,5) 115.3217 -DE/DX = -0.0001 ! ! A11 A(3,2,12) 107.7561 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.7979 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.0344 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.1816 -DE/DX = -0.0009 ! ! A15 A(2,3,14) 111.0534 -DE/DX = 0.0009 ! ! A16 A(4,3,13) 104.5879 -DE/DX = -0.0015 ! ! A17 A(4,3,14) 102.2293 -DE/DX = 0.0016 ! ! A18 A(13,3,14) 109.0236 -DE/DX = 0.0 ! ! A19 A(2,5,9) 109.6046 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.2812 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.9362 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.9006 -DE/DX = 0.0 ! ! A23 A(9,5,11) 108.1947 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.7855 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -172.9579 -DE/DX = 0.0006 ! ! D2 D(6,1,2,5) 61.1274 -DE/DX = -0.0002 ! ! D3 D(6,1,2,12) -56.4383 -DE/DX = -0.0004 ! ! D4 D(7,1,2,3) -52.8292 -DE/DX = 0.0006 ! ! D5 D(7,1,2,5) -178.7439 -DE/DX = -0.0002 ! ! D6 D(7,1,2,12) 63.6904 -DE/DX = -0.0004 ! ! D7 D(8,1,2,3) 67.531 -DE/DX = 0.0006 ! ! D8 D(8,1,2,5) -58.3836 -DE/DX = -0.0002 ! ! D9 D(8,1,2,12) -175.9493 -DE/DX = -0.0004 ! ! D10 D(1,2,3,4) -147.6002 -DE/DX = -0.0045 ! ! D11 D(1,2,3,13) 91.5085 -DE/DX = -0.0017 ! ! D12 D(1,2,3,14) -30.7766 -DE/DX = -0.0017 ! ! D13 D(5,2,3,4) -25.3101 -DE/DX = -0.0026 ! ! D14 D(5,2,3,13) -146.2015 -DE/DX = 0.0003 ! ! D15 D(5,2,3,14) 91.5134 -DE/DX = 0.0002 ! ! D16 D(12,2,3,4) 95.1261 -DE/DX = -0.0026 ! ! D17 D(12,2,3,13) -25.7652 -DE/DX = 0.0003 ! ! D18 D(12,2,3,14) -148.0503 -DE/DX = 0.0002 ! ! D19 D(1,2,5,9) -55.6127 -DE/DX = 0.0004 ! ! D20 D(1,2,5,10) 63.6549 -DE/DX = 0.0005 ! ! D21 D(1,2,5,11) -175.664 -DE/DX = 0.0004 ! ! D22 D(3,2,5,9) -176.9369 -DE/DX = -0.0002 ! ! D23 D(3,2,5,10) -57.6693 -DE/DX = -0.0002 ! ! D24 D(3,2,5,11) 63.0118 -DE/DX = -0.0002 ! ! D25 D(12,2,5,9) 62.6497 -DE/DX = -0.0002 ! ! D26 D(12,2,5,10) -178.0827 -DE/DX = -0.0002 ! ! D27 D(12,2,5,11) -57.4016 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00789066 RMS(Int)= 0.00621158 Iteration 2 RMS(Cart)= 0.00007388 RMS(Int)= 0.00621134 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00621134 Iteration 1 RMS(Cart)= 0.00493307 RMS(Int)= 0.00388422 Iteration 2 RMS(Cart)= 0.00308438 RMS(Int)= 0.00431521 Iteration 3 RMS(Cart)= 0.00192839 RMS(Int)= 0.00494200 Iteration 4 RMS(Cart)= 0.00120561 RMS(Int)= 0.00542733 Iteration 5 RMS(Cart)= 0.00075371 RMS(Int)= 0.00575771 Iteration 6 RMS(Cart)= 0.00047119 RMS(Int)= 0.00597295 Iteration 7 RMS(Cart)= 0.00029457 RMS(Int)= 0.00611053 Iteration 8 RMS(Cart)= 0.00018415 RMS(Int)= 0.00619763 Iteration 9 RMS(Cart)= 0.00011512 RMS(Int)= 0.00625249 Iteration 10 RMS(Cart)= 0.00007197 RMS(Int)= 0.00628694 Iteration 11 RMS(Cart)= 0.00004499 RMS(Int)= 0.00630853 Iteration 12 RMS(Cart)= 0.00002813 RMS(Int)= 0.00632206 Iteration 13 RMS(Cart)= 0.00001758 RMS(Int)= 0.00633052 Iteration 14 RMS(Cart)= 0.00001099 RMS(Int)= 0.00633581 Iteration 15 RMS(Cart)= 0.00000687 RMS(Int)= 0.00633913 Iteration 16 RMS(Cart)= 0.00000430 RMS(Int)= 0.00634120 Iteration 17 RMS(Cart)= 0.00000269 RMS(Int)= 0.00634249 Iteration 18 RMS(Cart)= 0.00000168 RMS(Int)= 0.00634330 Iteration 19 RMS(Cart)= 0.00000105 RMS(Int)= 0.00634381 Iteration 20 RMS(Cart)= 0.00000066 RMS(Int)= 0.00634412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102652 -0.726779 -0.029724 2 6 0 0.115380 0.113375 1.240307 3 6 0 1.599912 0.003552 1.632298 4 35 0 2.023116 -0.037198 3.579968 5 6 0 -0.881140 -0.367513 2.300287 6 1 0 -1.115591 -0.588228 -0.414064 7 1 0 0.594181 -0.454321 -0.827371 8 1 0 0.033801 -1.789384 0.188372 9 1 0 -1.897498 -0.302100 1.904466 10 1 0 -0.694635 -1.408452 2.576929 11 1 0 -0.830506 0.232229 3.208243 12 1 0 -0.098164 1.166796 1.034093 13 1 0 2.207609 0.800920 1.214702 14 1 0 2.004295 -0.953993 1.313608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538302 0.000000 3 C 2.488860 1.539336 0.000000 4 Br 4.245503 3.022606 1.993535 0.000000 5 C 2.482753 1.532274 2.596058 3.190831 0.000000 6 H 1.092226 2.178182 3.451342 5.109541 2.733383 7 H 1.093641 2.197002 2.696500 4.651933 3.459241 8 H 1.093305 2.175710 2.784285 4.304701 2.705368 9 H 2.672623 2.159954 3.521274 4.271849 1.092673 10 H 2.758579 2.181431 2.855000 3.205089 1.093101 11 H 3.454547 2.186687 2.905655 2.890317 1.089330 12 H 2.171947 1.094450 2.143467 3.525750 2.137850 13 H 3.036407 2.202452 1.086038 2.516141 3.476219 14 H 2.509063 2.170864 1.087189 2.444843 3.105355 6 7 8 9 10 6 H 0.000000 7 H 1.764107 0.000000 8 H 1.768279 1.768658 0.000000 9 H 2.463499 3.700617 2.981092 0.000000 10 H 3.129858 3.763066 2.526050 1.767230 0.000000 11 H 3.724988 4.334428 3.735447 1.767431 1.763194 12 H 2.492474 2.563671 3.077606 2.480485 3.060723 13 H 3.953008 2.889436 3.533903 4.306313 3.893585 14 H 3.585014 2.611874 2.418032 3.999758 3.014421 11 12 13 14 11 H 0.000000 12 H 2.477231 0.000000 13 H 3.678011 2.341597 0.000000 14 H 3.610106 2.999369 1.769418 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3638967 1.4286198 1.2624502 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.3917974538 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.78D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.004442 0.022880 0.000234 Rot= 0.999976 -0.005401 0.000666 0.004235 Ang= -0.79 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04300194 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002454287 0.005555430 -0.004474227 2 6 -0.002523727 -0.004057064 0.004247535 3 6 -0.000618947 -0.009255523 -0.000802718 4 35 0.000651094 0.005231163 0.000252258 5 6 0.000123222 0.001400388 0.002190693 6 1 0.000102940 0.000052353 0.000017312 7 1 -0.000038501 -0.000232727 -0.000358509 8 1 0.000092389 0.000282696 0.000266897 9 1 0.000127894 0.000104587 -0.000021721 10 1 0.000041114 0.000182575 -0.000052495 11 1 -0.000260958 -0.000096003 0.000307764 12 1 -0.000394577 -0.000561988 -0.001401656 13 1 -0.000420200 0.000737479 0.001212556 14 1 0.000663969 0.000656634 -0.001383692 ------------------------------------------------------------------- Cartesian Forces: Max 0.009255523 RMS 0.002325349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007294745 RMS 0.001603332 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 61 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00251 0.00317 0.01450 0.03925 0.04195 Eigenvalues --- 0.04308 0.04565 0.04610 0.04769 0.04886 Eigenvalues --- 0.04976 0.11110 0.12035 0.12302 0.13124 Eigenvalues --- 0.13149 0.13954 0.14576 0.15229 0.16834 Eigenvalues --- 0.17641 0.18277 0.23393 0.28165 0.28689 Eigenvalues --- 0.32017 0.33393 0.33538 0.33791 0.33989 Eigenvalues --- 0.34052 0.34392 0.34704 0.34948 0.35197 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.01508275D-04 EMin= 2.51405586D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02352620 RMS(Int)= 0.00047807 Iteration 2 RMS(Cart)= 0.00047037 RMS(Int)= 0.00007606 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00007606 Iteration 1 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90697 0.00029 0.00000 -0.00088 -0.00088 2.90609 R2 2.06401 -0.00009 0.00000 0.00009 0.00009 2.06410 R3 2.06668 0.00018 0.00000 0.00026 0.00026 2.06694 R4 2.06605 -0.00021 0.00000 -0.00002 -0.00002 2.06603 R5 2.90892 0.00027 0.00000 0.00442 0.00442 2.91335 R6 2.89558 0.00116 0.00000 -0.00012 -0.00012 2.89546 R7 2.06821 -0.00020 0.00000 -0.00027 -0.00027 2.06794 R8 3.76723 0.00028 0.00000 0.00029 0.00029 3.76752 R9 2.05231 -0.00016 0.00000 -0.00021 -0.00021 2.05211 R10 2.05449 0.00007 0.00000 -0.00030 -0.00030 2.05419 R11 2.06485 -0.00011 0.00000 -0.00000 -0.00000 2.06485 R12 2.06566 -0.00018 0.00000 -0.00051 -0.00051 2.06515 R13 2.05853 0.00019 0.00000 0.00033 0.00033 2.05887 A1 1.93124 -0.00005 0.00000 0.00066 0.00066 1.93190 A2 1.95604 0.00067 0.00000 -0.00037 -0.00037 1.95566 A3 1.92670 -0.00059 0.00000 0.00027 0.00027 1.92697 A4 1.87828 -0.00022 0.00000 -0.00048 -0.00048 1.87781 A5 1.88518 0.00024 0.00000 0.00044 0.00043 1.88562 A6 1.88399 -0.00004 0.00000 -0.00054 -0.00054 1.88346 A7 1.88385 -0.00186 0.00000 -0.00426 -0.00449 1.87936 A8 1.88341 0.00504 0.00000 0.02619 0.02620 1.90961 A9 1.92034 -0.00276 0.00000 -0.02069 -0.02071 1.89963 A10 2.01379 -0.00113 0.00000 0.00284 0.00274 2.01654 A11 1.88055 0.00106 0.00000 -0.00284 -0.00295 1.87759 A12 1.88128 -0.00055 0.00000 -0.00300 -0.00284 1.87845 A13 2.04315 0.00051 0.00000 0.00388 0.00366 2.04680 A14 1.97071 -0.00189 0.00000 -0.01293 -0.01299 1.95772 A15 1.92506 0.00187 0.00000 0.01367 0.01357 1.93863 A16 1.84615 -0.00262 0.00000 -0.02162 -0.02178 1.82437 A17 1.76137 0.00255 0.00000 0.02056 0.02031 1.78168 A18 1.90266 -0.00008 0.00000 -0.00114 -0.00107 1.90159 A19 1.91299 -0.00023 0.00000 -0.00089 -0.00089 1.91209 A20 1.94225 -0.00015 0.00000 0.00110 0.00110 1.94336 A21 1.95365 0.00058 0.00000 0.00002 0.00002 1.95368 A22 1.88325 0.00013 0.00000 0.00062 0.00062 1.88386 A23 1.88832 -0.00016 0.00000 -0.00039 -0.00039 1.88793 A24 1.88117 -0.00018 0.00000 -0.00047 -0.00047 1.88070 D1 -3.02709 0.00057 0.00000 0.00651 0.00648 -3.02061 D2 1.06888 -0.00004 0.00000 -0.01069 -0.01076 1.05812 D3 -0.97942 -0.00076 0.00000 -0.01079 -0.01069 -0.99011 D4 -0.93054 0.00070 0.00000 0.00611 0.00608 -0.92446 D5 -3.11776 0.00009 0.00000 -0.01109 -0.01116 -3.12892 D6 1.11713 -0.00063 0.00000 -0.01119 -0.01109 1.10604 D7 1.17014 0.00069 0.00000 0.00537 0.00534 1.17548 D8 -1.01707 0.00008 0.00000 -0.01183 -0.01190 -1.02898 D9 -3.06537 -0.00064 0.00000 -0.01193 -0.01183 -3.07720 D10 -2.51328 -0.00729 0.00000 0.00000 -0.00000 -2.51328 D11 1.61981 -0.00237 0.00000 0.03851 0.03847 1.65829 D12 -0.51369 -0.00230 0.00000 0.03906 0.03917 -0.47452 D13 -0.40570 -0.00293 0.00000 0.03243 0.03238 -0.37333 D14 -2.55580 0.00200 0.00000 0.07095 0.07085 -2.48494 D15 1.59389 0.00206 0.00000 0.07150 0.07154 1.66543 D16 1.69669 -0.00359 0.00000 0.02834 0.02833 1.72502 D17 -0.45340 0.00134 0.00000 0.06685 0.06681 -0.38660 D18 -2.58690 0.00140 0.00000 0.06740 0.06750 -2.51941 D19 -0.97715 0.00051 0.00000 0.00020 0.00023 -0.97692 D20 1.10452 0.00043 0.00000 0.00108 0.00111 1.10564 D21 -3.07241 0.00049 0.00000 0.00127 0.00130 -3.07111 D22 -3.08497 -0.00011 0.00000 -0.01569 -0.01575 -3.10072 D23 -1.00329 -0.00019 0.00000 -0.01481 -0.01487 -1.01816 D24 1.10296 -0.00012 0.00000 -0.01462 -0.01468 1.08828 D25 1.09623 -0.00032 0.00000 -0.01168 -0.01164 1.08458 D26 -3.10528 -0.00040 0.00000 -0.01080 -0.01076 -3.11605 D27 -0.99903 -0.00034 0.00000 -0.01061 -0.01057 -1.00961 Item Value Threshold Converged? Maximum Force 0.002120 0.000450 NO RMS Force 0.000598 0.000300 NO Maximum Displacement 0.072883 0.001800 NO RMS Displacement 0.023484 0.001200 NO Predicted change in Energy=-2.578889D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097265 -0.734094 -0.035908 2 6 0 0.109632 0.096730 1.241538 3 6 0 1.597445 -0.007315 1.631862 4 35 0 2.029730 -0.064357 3.577284 5 6 0 -0.887549 -0.358407 2.312122 6 1 0 -1.108171 -0.596704 -0.426107 7 1 0 0.603540 -0.452337 -0.827007 8 1 0 0.042818 -1.797808 0.174292 9 1 0 -1.904700 -0.283201 1.920106 10 1 0 -0.714175 -1.398022 2.600953 11 1 0 -0.824544 0.251569 3.212667 12 1 0 -0.100698 1.147091 1.017904 13 1 0 2.181039 0.823846 1.247371 14 1 0 2.031007 -0.938086 1.275040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537837 0.000000 3 C 2.486304 1.541676 0.000000 4 Br 4.245917 3.027942 1.993688 0.000000 5 C 2.505781 1.532210 2.600234 3.193370 0.000000 6 H 1.092273 2.178287 3.450068 5.114386 2.757418 7 H 1.093778 2.196428 2.689224 4.645677 3.476535 8 H 1.093296 2.175489 2.783387 4.305000 2.740032 9 H 2.701133 2.159244 3.524801 4.274795 1.092671 10 H 2.788264 2.181959 2.866495 3.203263 1.092832 11 H 3.471845 2.186780 2.903791 2.894760 1.089505 12 H 2.156244 1.094308 2.143195 3.543550 2.135569 13 H 3.043788 2.195326 1.085929 2.498058 3.456537 14 H 2.507936 2.182578 1.087029 2.462464 3.151117 6 7 8 9 10 6 H 0.000000 7 H 1.763948 0.000000 8 H 1.768588 1.768417 0.000000 9 H 2.497490 3.723775 3.022371 0.000000 10 H 3.156015 3.792307 2.573238 1.767407 0.000000 11 H 3.747090 4.342104 3.766164 1.767323 1.762818 12 H 2.478102 2.541223 3.066709 2.472677 3.059411 13 H 3.954413 2.901756 3.549162 4.286186 3.892447 14 H 3.586765 2.586932 2.429746 4.041630 3.083117 11 12 13 14 11 H 0.000000 12 H 2.478486 0.000000 13 H 3.636402 2.315915 0.000000 14 H 3.650185 2.993033 1.768524 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2925979 1.4285542 1.2602064 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.0950573243 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.80D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.001168 -0.002448 0.002907 Rot= 0.999995 -0.001649 -0.000845 0.002750 Ang= -0.38 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04325930 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000817829 0.003391629 -0.002510771 2 6 -0.000888262 -0.002490765 0.003048366 3 6 -0.000007297 -0.004490639 -0.000811362 4 35 0.000162385 0.003442819 0.000040180 5 6 -0.000008153 0.000084860 0.000164988 6 1 -0.000013802 -0.000037457 0.000023296 7 1 -0.000042355 -0.000001730 0.000099502 8 1 -0.000035152 -0.000027039 0.000046739 9 1 -0.000004056 -0.000012144 -0.000018556 10 1 0.000003338 -0.000036781 -0.000029056 11 1 0.000002123 -0.000007291 -0.000049768 12 1 0.000020270 0.000071870 -0.000056518 13 1 0.000015685 0.000039717 0.000106816 14 1 -0.000022554 0.000072951 -0.000053855 ------------------------------------------------------------------- Cartesian Forces: Max 0.004490639 RMS 0.001268248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004288583 RMS 0.000877031 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 61 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.57D-04 DEPred=-2.58D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 1.0163D+00 5.0538D-01 Trust test= 9.98D-01 RLast= 1.68D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00252 0.00317 0.01428 0.03933 0.04190 Eigenvalues --- 0.04299 0.04561 0.04610 0.04764 0.04886 Eigenvalues --- 0.04978 0.11099 0.12038 0.12312 0.13107 Eigenvalues --- 0.13176 0.13977 0.14573 0.15219 0.16839 Eigenvalues --- 0.17734 0.18347 0.23410 0.28199 0.28644 Eigenvalues --- 0.32048 0.33400 0.33538 0.33790 0.33994 Eigenvalues --- 0.34059 0.34391 0.34709 0.34952 0.35204 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.18923432D-06 EMin= 2.52175152D-03 Quartic linear search produced a step of 0.03262. Iteration 1 RMS(Cart)= 0.00122720 RMS(Int)= 0.00000288 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000257 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90609 0.00005 -0.00003 0.00012 0.00009 2.90618 R2 2.06410 0.00000 0.00000 -0.00003 -0.00003 2.06407 R3 2.06694 -0.00010 0.00001 -0.00034 -0.00033 2.06661 R4 2.06603 0.00003 -0.00000 0.00014 0.00014 2.06617 R5 2.91335 0.00002 0.00014 0.00014 0.00028 2.91363 R6 2.89546 0.00004 -0.00000 0.00014 0.00013 2.89559 R7 2.06794 0.00008 -0.00001 0.00027 0.00026 2.06820 R8 3.76752 -0.00002 0.00001 -0.00005 -0.00004 3.76748 R9 2.05211 0.00000 -0.00001 -0.00002 -0.00003 2.05208 R10 2.05419 -0.00005 -0.00001 -0.00014 -0.00015 2.05404 R11 2.06485 0.00001 -0.00000 0.00003 0.00003 2.06488 R12 2.06515 0.00003 -0.00002 0.00011 0.00009 2.06524 R13 2.05887 -0.00004 0.00001 -0.00020 -0.00019 2.05868 A1 1.93190 0.00002 0.00002 -0.00008 -0.00006 1.93184 A2 1.95566 -0.00004 -0.00001 -0.00021 -0.00022 1.95544 A3 1.92697 -0.00004 0.00001 -0.00027 -0.00026 1.92671 A4 1.87781 0.00003 -0.00002 0.00057 0.00056 1.87837 A5 1.88562 -0.00001 0.00001 -0.00038 -0.00037 1.88525 A6 1.88346 0.00005 -0.00002 0.00039 0.00037 1.88383 A7 1.87936 -0.00034 -0.00015 0.00118 0.00103 1.88039 A8 1.90961 0.00168 0.00085 -0.00051 0.00034 1.90996 A9 1.89963 -0.00137 -0.00068 -0.00011 -0.00078 1.89885 A10 2.01654 -0.00015 0.00009 0.00003 0.00011 2.01665 A11 1.87759 -0.00002 -0.00010 -0.00069 -0.00079 1.87681 A12 1.87845 0.00006 -0.00009 0.00007 -0.00002 1.87843 A13 2.04680 -0.00020 0.00012 -0.00089 -0.00078 2.04602 A14 1.95772 -0.00080 -0.00042 0.00043 -0.00000 1.95772 A15 1.93863 0.00091 0.00044 0.00017 0.00061 1.93924 A16 1.82437 -0.00144 -0.00071 -0.00071 -0.00142 1.82295 A17 1.78168 0.00163 0.00066 0.00079 0.00144 1.78313 A18 1.90159 -0.00000 -0.00003 0.00025 0.00022 1.90181 A19 1.91209 -0.00001 -0.00003 -0.00020 -0.00023 1.91186 A20 1.94336 -0.00003 0.00004 -0.00022 -0.00019 1.94317 A21 1.95368 -0.00001 0.00000 0.00001 0.00001 1.95369 A22 1.88386 0.00000 0.00002 -0.00019 -0.00017 1.88369 A23 1.88793 0.00002 -0.00001 0.00021 0.00020 1.88812 A24 1.88070 0.00003 -0.00002 0.00041 0.00039 1.88109 D1 -3.02061 0.00052 0.00021 0.00039 0.00060 -3.02001 D2 1.05812 -0.00016 -0.00035 -0.00011 -0.00046 1.05766 D3 -0.99011 -0.00041 -0.00035 0.00016 -0.00018 -0.99029 D4 -0.92446 0.00055 0.00020 0.00092 0.00112 -0.92334 D5 -3.12892 -0.00014 -0.00036 0.00043 0.00006 -3.12886 D6 1.10604 -0.00038 -0.00036 0.00069 0.00034 1.10638 D7 1.17548 0.00055 0.00017 0.00109 0.00127 1.17675 D8 -1.02898 -0.00013 -0.00039 0.00060 0.00021 -1.02877 D9 -3.07720 -0.00038 -0.00039 0.00087 0.00048 -3.07672 D10 -2.51328 -0.00429 -0.00000 0.00000 0.00000 -2.51328 D11 1.65829 -0.00149 0.00125 0.00131 0.00256 1.66085 D12 -0.47452 -0.00157 0.00128 0.00056 0.00184 -0.47268 D13 -0.37333 -0.00246 0.00106 0.00027 0.00132 -0.37200 D14 -2.48494 0.00034 0.00231 0.00158 0.00388 -2.48106 D15 1.66543 0.00026 0.00233 0.00083 0.00316 1.66859 D16 1.72502 -0.00250 0.00092 -0.00013 0.00079 1.72582 D17 -0.38660 0.00030 0.00218 0.00118 0.00336 -0.38324 D18 -2.51941 0.00022 0.00220 0.00043 0.00263 -2.51677 D19 -0.97692 0.00048 0.00001 0.00108 0.00109 -0.97583 D20 1.10564 0.00047 0.00004 0.00058 0.00061 1.10625 D21 -3.07111 0.00048 0.00004 0.00095 0.00099 -3.07012 D22 -3.10072 -0.00027 -0.00051 -0.00010 -0.00061 -3.10134 D23 -1.01816 -0.00029 -0.00049 -0.00060 -0.00109 -1.01925 D24 1.08828 -0.00028 -0.00048 -0.00023 -0.00071 1.08756 D25 1.08458 -0.00019 -0.00038 0.00071 0.00033 1.08491 D26 -3.11605 -0.00021 -0.00035 0.00021 -0.00014 -3.11619 D27 -1.00961 -0.00019 -0.00034 0.00058 0.00023 -1.00937 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.004581 0.001800 NO RMS Displacement 0.001227 0.001200 NO Predicted change in Energy=-8.248689D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097829 -0.734475 -0.036332 2 6 0 0.110016 0.095837 1.241350 3 6 0 1.597979 -0.007519 1.631878 4 35 0 2.028523 -0.064639 3.577659 5 6 0 -0.887298 -0.358323 2.312324 6 1 0 -1.108806 -0.596361 -0.426046 7 1 0 0.603160 -0.453077 -0.827152 8 1 0 0.041149 -1.798407 0.173896 9 1 0 -1.904367 -0.283006 1.920073 10 1 0 -0.714348 -1.397999 2.601375 11 1 0 -0.824032 0.252110 3.212420 12 1 0 -0.099844 1.146336 1.017256 13 1 0 2.180703 0.825341 1.249795 14 1 0 2.033104 -0.936912 1.273617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537885 0.000000 3 C 2.487399 1.541826 0.000000 4 Br 4.246291 3.027336 1.993664 0.000000 5 C 2.506180 1.532280 2.600513 3.192074 0.000000 6 H 1.092258 2.178273 3.450865 5.114217 2.757607 7 H 1.093602 2.196179 2.689799 4.645956 3.476601 8 H 1.093371 2.175399 2.785088 4.305951 2.740206 9 H 2.700912 2.159149 3.524964 4.273511 1.092686 10 H 2.788882 2.181923 2.867092 3.202237 1.092880 11 H 3.472048 2.186775 2.903732 2.893234 1.089406 12 H 2.155807 1.094444 2.142835 3.542891 2.135717 13 H 3.046121 2.195448 1.085915 2.496833 3.455815 14 H 2.509546 2.183090 1.086949 2.463634 3.153161 6 7 8 9 10 6 H 0.000000 7 H 1.764155 0.000000 8 H 1.768401 1.768577 0.000000 9 H 2.497075 3.723421 3.021689 0.000000 10 H 3.156501 3.792559 2.573667 1.767350 0.000000 11 H 3.746923 4.341925 3.766403 1.767380 1.763027 12 H 2.477522 2.540508 3.066374 2.472731 3.059524 13 H 3.956077 2.904601 3.552366 4.285499 3.892471 14 H 3.588374 2.586903 2.432992 4.043412 3.086104 11 12 13 14 11 H 0.000000 12 H 2.478475 0.000000 13 H 3.634409 2.314737 0.000000 14 H 3.651844 2.992510 1.768584 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2930343 1.4287998 1.2603720 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.1099404163 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.80D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000210 -0.000524 -0.000279 Rot= 1.000000 0.000025 0.000134 0.000040 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) = -2732.04326013 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000825455 0.003242826 -0.002262451 2 6 -0.000919051 -0.002274054 0.002969127 3 6 -0.000094803 -0.004307947 -0.000769290 4 35 0.000213352 0.003327659 0.000045937 5 6 -0.000002018 -0.000000430 0.000013627 6 1 -0.000001066 -0.000004035 0.000001025 7 1 -0.000005060 0.000002356 0.000006882 8 1 -0.000001997 -0.000000160 0.000003827 9 1 -0.000003406 -0.000000242 -0.000001345 10 1 0.000000566 0.000001805 -0.000005169 11 1 -0.000002660 0.000001104 -0.000005252 12 1 -0.000002585 0.000008968 -0.000000408 13 1 -0.000001540 0.000003605 0.000003792 14 1 -0.000005185 -0.000001454 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.004307947 RMS 0.001209372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004181891 RMS 0.000854072 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 61 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.40D-07 DEPred=-8.25D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 8.56D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00253 0.00318 0.01421 0.03935 0.04185 Eigenvalues --- 0.04290 0.04560 0.04610 0.04743 0.04887 Eigenvalues --- 0.04977 0.11105 0.12041 0.12303 0.13022 Eigenvalues --- 0.13226 0.13959 0.14573 0.15174 0.16848 Eigenvalues --- 0.17683 0.18469 0.23542 0.28208 0.28539 Eigenvalues --- 0.31959 0.33351 0.33526 0.33773 0.33983 Eigenvalues --- 0.34051 0.34391 0.34704 0.34953 0.35196 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.02901509D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99741 0.00259 Iteration 1 RMS(Cart)= 0.00011516 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90618 0.00001 -0.00000 0.00005 0.00005 2.90623 R2 2.06407 0.00000 0.00000 0.00000 0.00000 2.06407 R3 2.06661 -0.00001 0.00000 -0.00003 -0.00003 2.06658 R4 2.06617 0.00000 -0.00000 -0.00000 -0.00000 2.06617 R5 2.91363 -0.00001 -0.00000 -0.00003 -0.00003 2.91360 R6 2.89559 0.00001 -0.00000 0.00002 0.00002 2.89561 R7 2.06820 0.00001 -0.00000 0.00003 0.00003 2.06823 R8 3.76748 -0.00000 0.00000 -0.00001 -0.00001 3.76747 R9 2.05208 0.00000 0.00000 -0.00000 -0.00000 2.05208 R10 2.05404 -0.00000 0.00000 -0.00000 -0.00000 2.05403 R11 2.06488 0.00000 -0.00000 0.00001 0.00001 2.06489 R12 2.06524 -0.00000 -0.00000 -0.00001 -0.00001 2.06524 R13 2.05868 -0.00000 0.00000 -0.00001 -0.00001 2.05867 A1 1.93184 0.00000 0.00000 0.00001 0.00001 1.93185 A2 1.95544 -0.00000 0.00000 -0.00003 -0.00003 1.95541 A3 1.92671 -0.00000 0.00000 -0.00003 -0.00003 1.92668 A4 1.87837 0.00000 -0.00000 0.00002 0.00002 1.87839 A5 1.88525 -0.00000 0.00000 -0.00002 -0.00002 1.88523 A6 1.88383 0.00001 -0.00000 0.00006 0.00006 1.88389 A7 1.88039 -0.00046 -0.00000 -0.00004 -0.00004 1.88035 A8 1.90996 0.00167 -0.00000 0.00000 -0.00000 1.90995 A9 1.89885 -0.00130 0.00000 0.00001 0.00001 1.89886 A10 2.01665 -0.00007 -0.00000 0.00003 0.00003 2.01668 A11 1.87681 0.00001 0.00000 0.00001 0.00001 1.87682 A12 1.87843 0.00002 0.00000 -0.00002 -0.00002 1.87841 A13 2.04602 -0.00003 0.00000 -0.00005 -0.00005 2.04597 A14 1.95772 -0.00086 0.00000 0.00001 0.00001 1.95773 A15 1.93924 0.00087 -0.00000 -0.00002 -0.00003 1.93922 A16 1.82295 -0.00140 0.00000 -0.00003 -0.00003 1.82293 A17 1.78313 0.00150 -0.00000 0.00005 0.00004 1.78317 A18 1.90181 0.00001 -0.00000 0.00006 0.00006 1.90187 A19 1.91186 0.00000 0.00000 -0.00001 -0.00001 1.91185 A20 1.94317 -0.00001 0.00000 -0.00003 -0.00003 1.94314 A21 1.95369 0.00000 -0.00000 0.00001 0.00001 1.95369 A22 1.88369 0.00000 0.00000 -0.00001 -0.00000 1.88369 A23 1.88812 -0.00000 -0.00000 -0.00001 -0.00001 1.88812 A24 1.88109 0.00000 -0.00000 0.00005 0.00005 1.88114 D1 -3.02001 0.00054 -0.00000 -0.00029 -0.00029 -3.02030 D2 1.05766 -0.00016 0.00000 -0.00030 -0.00030 1.05736 D3 -0.99029 -0.00038 0.00000 -0.00029 -0.00029 -0.99058 D4 -0.92334 0.00054 -0.00000 -0.00027 -0.00028 -0.92362 D5 -3.12886 -0.00016 -0.00000 -0.00029 -0.00029 -3.12915 D6 1.10638 -0.00038 -0.00000 -0.00028 -0.00028 1.10610 D7 1.17675 0.00054 -0.00000 -0.00024 -0.00025 1.17650 D8 -1.02877 -0.00016 -0.00000 -0.00026 -0.00026 -1.02903 D9 -3.07672 -0.00038 -0.00000 -0.00024 -0.00025 -3.07697 D10 -2.51328 -0.00418 -0.00000 0.00000 -0.00000 -2.51328 D11 1.66085 -0.00152 -0.00001 0.00007 0.00006 1.66092 D12 -0.47268 -0.00155 -0.00000 0.00000 -0.00000 -0.47268 D13 -0.37200 -0.00241 -0.00000 -0.00001 -0.00001 -0.37201 D14 -2.48106 0.00026 -0.00001 0.00007 0.00006 -2.48100 D15 1.66859 0.00022 -0.00001 -0.00000 -0.00001 1.66858 D16 1.72582 -0.00243 -0.00000 -0.00000 -0.00000 1.72581 D17 -0.38324 0.00024 -0.00001 0.00007 0.00006 -0.38318 D18 -2.51677 0.00020 -0.00001 0.00001 -0.00000 -2.51678 D19 -0.97583 0.00042 -0.00000 0.00001 0.00001 -0.97582 D20 1.10625 0.00042 -0.00000 -0.00002 -0.00002 1.10623 D21 -3.07012 0.00042 -0.00000 0.00003 0.00003 -3.07009 D22 -3.10134 -0.00022 0.00000 0.00004 0.00004 -3.10130 D23 -1.01925 -0.00023 0.00000 0.00000 0.00001 -1.01925 D24 1.08756 -0.00022 0.00000 0.00005 0.00005 1.08762 D25 1.08491 -0.00020 -0.00000 0.00002 0.00001 1.08493 D26 -3.11619 -0.00020 0.00000 -0.00002 -0.00002 -3.11621 D27 -1.00937 -0.00020 -0.00000 0.00003 0.00003 -1.00934 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000489 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-1.125222D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5379 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0923 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0936 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5418 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5323 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0944 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9937 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0859 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0927 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0929 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0894 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.6862 -DE/DX = 0.0 ! ! A2 A(2,1,7) 112.0384 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.3923 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.6224 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.0169 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9357 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.7383 -DE/DX = -0.0005 ! ! A8 A(1,2,5) 109.4324 -DE/DX = 0.0017 ! ! A9 A(1,2,12) 108.796 -DE/DX = -0.0013 ! ! A10 A(3,2,5) 115.5455 -DE/DX = -0.0001 ! ! A11 A(3,2,12) 107.5331 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.626 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.2284 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.169 -DE/DX = -0.0009 ! ! A15 A(2,3,14) 111.1104 -DE/DX = 0.0009 ! ! A16 A(4,3,13) 104.4474 -DE/DX = -0.0014 ! ! A17 A(4,3,14) 102.1655 -DE/DX = 0.0015 ! ! A18 A(13,3,14) 108.9657 -DE/DX = 0.0 ! ! A19 A(2,5,9) 109.5416 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.3353 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.9381 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.9278 -DE/DX = 0.0 ! ! A23 A(9,5,11) 108.1815 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.7787 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -173.0338 -DE/DX = 0.0005 ! ! D2 D(6,1,2,5) 60.5995 -DE/DX = -0.0002 ! ! D3 D(6,1,2,12) -56.7395 -DE/DX = -0.0004 ! ! D4 D(7,1,2,3) -52.9035 -DE/DX = 0.0005 ! ! D5 D(7,1,2,5) -179.2702 -DE/DX = -0.0002 ! ! D6 D(7,1,2,12) 63.3908 -DE/DX = -0.0004 ! ! D7 D(8,1,2,3) 67.4227 -DE/DX = 0.0005 ! ! D8 D(8,1,2,5) -58.9441 -DE/DX = -0.0002 ! ! D9 D(8,1,2,12) -176.2831 -DE/DX = -0.0004 ! ! D10 D(1,2,3,4) -144.0001 -DE/DX = -0.0042 ! ! D11 D(1,2,3,13) 95.1599 -DE/DX = -0.0015 ! ! D12 D(1,2,3,14) -27.0826 -DE/DX = -0.0016 ! ! D13 D(5,2,3,4) -21.3143 -DE/DX = -0.0024 ! ! D14 D(5,2,3,13) -142.1543 -DE/DX = 0.0003 ! ! D15 D(5,2,3,14) 95.6032 -DE/DX = 0.0002 ! ! D16 D(12,2,3,4) 98.8819 -DE/DX = -0.0024 ! ! D17 D(12,2,3,13) -21.9581 -DE/DX = 0.0002 ! ! D18 D(12,2,3,14) -144.2006 -DE/DX = 0.0002 ! ! D19 D(1,2,5,9) -55.911 -DE/DX = 0.0004 ! ! D20 D(1,2,5,10) 63.3835 -DE/DX = 0.0004 ! ! D21 D(1,2,5,11) -175.9048 -DE/DX = 0.0004 ! ! D22 D(3,2,5,9) -177.6935 -DE/DX = -0.0002 ! ! D23 D(3,2,5,10) -58.3989 -DE/DX = -0.0002 ! ! D24 D(3,2,5,11) 62.3127 -DE/DX = -0.0002 ! ! D25 D(12,2,5,9) 62.1609 -DE/DX = -0.0002 ! ! D26 D(12,2,5,10) -178.5445 -DE/DX = -0.0002 ! ! D27 D(12,2,5,11) -57.8329 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00786895 RMS(Int)= 0.00621128 Iteration 2 RMS(Cart)= 0.00007353 RMS(Int)= 0.00621104 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00621104 Iteration 1 RMS(Cart)= 0.00491953 RMS(Int)= 0.00388366 Iteration 2 RMS(Cart)= 0.00307582 RMS(Int)= 0.00431460 Iteration 3 RMS(Cart)= 0.00192293 RMS(Int)= 0.00494127 Iteration 4 RMS(Cart)= 0.00120210 RMS(Int)= 0.00542644 Iteration 5 RMS(Cart)= 0.00075145 RMS(Int)= 0.00575668 Iteration 6 RMS(Cart)= 0.00046974 RMS(Int)= 0.00597180 Iteration 7 RMS(Cart)= 0.00029363 RMS(Int)= 0.00610929 Iteration 8 RMS(Cart)= 0.00018355 RMS(Int)= 0.00619632 Iteration 9 RMS(Cart)= 0.00011473 RMS(Int)= 0.00625114 Iteration 10 RMS(Cart)= 0.00007172 RMS(Int)= 0.00628555 Iteration 11 RMS(Cart)= 0.00004483 RMS(Int)= 0.00630713 Iteration 12 RMS(Cart)= 0.00002802 RMS(Int)= 0.00632063 Iteration 13 RMS(Cart)= 0.00001752 RMS(Int)= 0.00632909 Iteration 14 RMS(Cart)= 0.00001095 RMS(Int)= 0.00633437 Iteration 15 RMS(Cart)= 0.00000684 RMS(Int)= 0.00633768 Iteration 16 RMS(Cart)= 0.00000428 RMS(Int)= 0.00633975 Iteration 17 RMS(Cart)= 0.00000267 RMS(Int)= 0.00634104 Iteration 18 RMS(Cart)= 0.00000167 RMS(Int)= 0.00634185 Iteration 19 RMS(Cart)= 0.00000104 RMS(Int)= 0.00634235 Iteration 20 RMS(Cart)= 0.00000065 RMS(Int)= 0.00634267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102160 -0.741500 -0.024842 2 6 0 0.114992 0.111121 1.236557 3 6 0 1.602219 0.013402 1.631264 4 35 0 2.024114 -0.117007 3.575527 5 6 0 -0.884588 -0.354480 2.300505 6 1 0 -1.116668 -0.611877 -0.408260 7 1 0 0.591576 -0.472569 -0.826323 8 1 0 0.040539 -1.801414 0.202552 9 1 0 -1.900106 -0.285123 1.903150 10 1 0 -0.705507 -1.393971 2.586458 11 1 0 -0.830580 0.252937 3.203238 12 1 0 -0.099579 1.161802 1.017755 13 1 0 2.193863 0.844244 1.258595 14 1 0 2.029995 -0.916658 1.265940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537934 0.000000 3 C 2.493485 1.541813 0.000000 4 Br 4.227728 3.027800 1.993781 0.000000 5 C 2.483790 1.532296 2.601428 3.184748 0.000000 6 H 1.092263 2.178332 3.455861 5.097054 2.730846 7 H 1.093602 2.196201 2.701352 4.642723 3.459778 8 H 1.093384 2.175430 2.788121 4.260135 2.711251 9 H 2.675452 2.159161 3.525524 4.269030 1.092693 10 H 2.758375 2.181916 2.866827 3.171707 1.092878 11 H 3.455430 2.186791 2.906371 2.902539 1.089403 12 H 2.170154 1.094461 2.142739 3.561968 2.135602 13 H 3.071402 2.204464 1.085920 2.514158 3.464012 14 H 2.498575 2.173575 1.086952 2.444109 3.143432 6 7 8 9 10 6 H 0.000000 7 H 1.764166 0.000000 8 H 1.768394 1.768631 0.000000 9 H 2.462348 3.700492 2.992870 0.000000 10 H 3.122349 3.765433 2.530929 1.767349 0.000000 11 H 3.724602 4.334311 3.739428 1.767378 1.763057 12 H 2.492774 2.559197 3.076497 2.473745 3.059404 13 H 3.982249 2.940783 3.570929 4.295522 3.896046 14 H 3.577334 2.577562 2.423122 4.031199 3.074828 11 12 13 14 11 H 0.000000 12 H 2.477243 0.000000 13 H 3.643972 2.327815 0.000000 14 H 3.647460 2.986080 1.768525 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2782529 1.4343364 1.2686214 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.4691936380 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.73D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.003208 0.023070 -0.000466 Rot= 0.999976 -0.005426 0.000358 0.004250 Ang= -0.79 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04233010 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002364794 0.005246155 -0.004324878 2 6 -0.002460707 -0.003862007 0.004251182 3 6 -0.000416678 -0.008907068 -0.001283993 4 35 0.000477702 0.004934201 0.000497988 5 6 0.000125969 0.001428406 0.002172734 6 1 0.000100851 0.000044207 0.000023174 7 1 -0.000040792 -0.000233862 -0.000348182 8 1 0.000088625 0.000279434 0.000264274 9 1 0.000124142 0.000107610 -0.000010586 10 1 0.000041362 0.000185888 -0.000065143 11 1 -0.000250616 -0.000082440 0.000324789 12 1 -0.000360088 -0.000575007 -0.001399656 13 1 -0.000451887 0.000680370 0.001258115 14 1 0.000657322 0.000754111 -0.001359818 ------------------------------------------------------------------- Cartesian Forces: Max 0.008907068 RMS 0.002245245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006917263 RMS 0.001532064 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 62 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00252 0.00317 0.01418 0.03929 0.04192 Eigenvalues --- 0.04296 0.04562 0.04611 0.04743 0.04880 Eigenvalues --- 0.04976 0.11113 0.12035 0.12307 0.13021 Eigenvalues --- 0.13238 0.13962 0.14574 0.15177 0.16834 Eigenvalues --- 0.17689 0.18453 0.23546 0.28193 0.28540 Eigenvalues --- 0.31945 0.33351 0.33527 0.33773 0.33980 Eigenvalues --- 0.34049 0.34391 0.34705 0.34948 0.35197 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.15269107D-04 EMin= 2.52455328D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02379863 RMS(Int)= 0.00050262 Iteration 2 RMS(Cart)= 0.00049634 RMS(Int)= 0.00007806 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00007806 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90627 0.00028 0.00000 -0.00033 -0.00033 2.90595 R2 2.06408 -0.00010 0.00000 0.00005 0.00005 2.06413 R3 2.06661 0.00017 0.00000 -0.00036 -0.00036 2.06625 R4 2.06620 -0.00020 0.00000 0.00012 0.00012 2.06632 R5 2.91360 0.00019 0.00000 0.00408 0.00408 2.91769 R6 2.89562 0.00116 0.00000 0.00034 0.00034 2.89596 R7 2.06823 -0.00020 0.00000 0.00027 0.00027 2.06850 R8 3.76770 0.00026 0.00000 0.00003 0.00003 3.76773 R9 2.05209 -0.00016 0.00000 -0.00021 -0.00021 2.05188 R10 2.05404 0.00007 0.00000 -0.00043 -0.00043 2.05361 R11 2.06489 -0.00010 0.00000 0.00012 0.00012 2.06501 R12 2.06524 -0.00019 0.00000 -0.00053 -0.00053 2.06471 R13 2.05867 0.00021 0.00000 0.00007 0.00007 2.05874 A1 1.93186 -0.00005 0.00000 0.00066 0.00067 1.93252 A2 1.95541 0.00066 0.00000 -0.00078 -0.00078 1.95463 A3 1.92668 -0.00059 0.00000 -0.00040 -0.00040 1.92628 A4 1.87838 -0.00021 0.00000 0.00033 0.00033 1.87870 A5 1.88522 0.00023 0.00000 -0.00023 -0.00023 1.88498 A6 1.88390 -0.00004 0.00000 0.00045 0.00045 1.88435 A7 1.88707 -0.00180 0.00000 -0.00360 -0.00384 1.88324 A8 1.88487 0.00490 0.00000 0.02605 0.02606 1.91093 A9 1.91831 -0.00265 0.00000 -0.02076 -0.02078 1.89753 A10 2.01776 -0.00117 0.00000 0.00282 0.00270 2.02046 A11 1.87668 0.00104 0.00000 -0.00345 -0.00356 1.87311 A12 1.87824 -0.00053 0.00000 -0.00300 -0.00283 1.87541 A13 2.04643 0.00040 0.00000 0.00267 0.00243 2.04886 A14 1.97056 -0.00181 0.00000 -0.01248 -0.01256 1.95799 A15 1.92603 0.00181 0.00000 0.01384 0.01374 1.93977 A16 1.84358 -0.00245 0.00000 -0.02274 -0.02294 1.82064 A17 1.76044 0.00244 0.00000 0.02186 0.02162 1.78206 A18 1.90170 -0.00008 0.00000 -0.00062 -0.00055 1.90116 A19 1.91185 -0.00021 0.00000 -0.00109 -0.00109 1.91077 A20 1.94314 -0.00016 0.00000 0.00050 0.00050 1.94364 A21 1.95369 0.00057 0.00000 0.00006 0.00006 1.95375 A22 1.88369 0.00013 0.00000 0.00042 0.00042 1.88411 A23 1.88811 -0.00016 0.00000 -0.00030 -0.00030 1.88782 A24 1.88115 -0.00017 0.00000 0.00042 0.00042 1.88157 D1 -3.02848 0.00051 0.00000 0.00414 0.00411 -3.02437 D2 1.05966 -0.00003 0.00000 -0.01364 -0.01371 1.04595 D3 -0.98471 -0.00074 0.00000 -0.01355 -0.01345 -0.99817 D4 -0.93181 0.00065 0.00000 0.00448 0.00446 -0.92735 D5 -3.12685 0.00011 0.00000 -0.01329 -0.01336 -3.14021 D6 1.11196 -0.00060 0.00000 -0.01321 -0.01311 1.09885 D7 1.16832 0.00064 0.00000 0.00426 0.00424 1.17256 D8 -1.02672 0.00010 0.00000 -0.01351 -0.01359 -1.04030 D9 -3.07109 -0.00061 0.00000 -0.01343 -0.01333 -3.08442 D10 -2.45045 -0.00692 0.00000 0.00000 0.00001 -2.45044 D11 1.68363 -0.00220 0.00000 0.04081 0.04077 1.72440 D12 -0.44924 -0.00215 0.00000 0.04027 0.04037 -0.40887 D13 -0.33592 -0.00272 0.00000 0.03294 0.03289 -0.30303 D14 -2.48503 0.00200 0.00000 0.07376 0.07366 -2.41138 D15 1.66529 0.00205 0.00000 0.07321 0.07325 1.73854 D16 1.76228 -0.00339 0.00000 0.02836 0.02836 1.79064 D17 -0.38683 0.00133 0.00000 0.06918 0.06913 -0.31770 D18 -2.51970 0.00138 0.00000 0.06863 0.06872 -2.45097 D19 -0.98219 0.00048 0.00000 0.00103 0.00107 -0.98113 D20 1.09986 0.00040 0.00000 0.00116 0.00120 1.10105 D21 -3.07646 0.00046 0.00000 0.00209 0.00213 -3.07434 D22 -3.09791 -0.00011 0.00000 -0.01592 -0.01599 -3.11389 D23 -1.01586 -0.00019 0.00000 -0.01579 -0.01586 -1.03171 D24 1.09101 -0.00013 0.00000 -0.01486 -0.01492 1.07608 D25 1.08793 -0.00030 0.00000 -0.01109 -0.01106 1.07687 D26 -3.11321 -0.00038 0.00000 -0.01096 -0.01093 -3.12414 D27 -1.00634 -0.00032 0.00000 -0.01003 -0.01000 -1.01634 Item Value Threshold Converged? Maximum Force 0.002142 0.000450 NO RMS Force 0.000599 0.000300 NO Maximum Displacement 0.072338 0.001800 NO RMS Displacement 0.023759 0.001200 NO Predicted change in Energy=-2.654527D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097224 -0.749223 -0.031477 2 6 0 0.109963 0.094093 1.237616 3 6 0 1.600273 0.002091 1.630509 4 35 0 2.029707 -0.144199 3.572009 5 6 0 -0.890536 -0.344961 2.312192 6 1 0 -1.110609 -0.622224 -0.418808 7 1 0 0.599003 -0.469828 -0.826938 8 1 0 0.050028 -1.810175 0.188353 9 1 0 -1.906693 -0.265525 1.918203 10 1 0 -0.724943 -1.383129 2.609782 11 1 0 -0.824002 0.272781 3.207092 12 1 0 -0.100713 1.141937 1.001408 13 1 0 2.166896 0.865242 1.294514 14 1 0 2.056959 -0.897974 1.227660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537760 0.000000 3 C 2.491620 1.543974 0.000000 4 Br 4.227883 3.031763 1.993799 0.000000 5 C 2.507101 1.532475 2.605622 3.186732 0.000000 6 H 1.092292 2.178680 3.455192 5.100658 2.753846 7 H 1.093413 2.195348 2.695236 4.637206 3.476846 8 H 1.093448 2.175037 2.787003 4.259546 2.746308 9 H 2.703589 2.158570 3.528909 4.271421 1.092754 10 H 2.787852 2.182223 2.878271 3.170004 1.092600 11 H 3.472899 2.187020 2.904478 2.907007 1.089439 12 H 2.154843 1.094602 2.142048 3.577823 2.133738 13 H 3.080745 2.197472 1.085810 2.494949 3.442115 14 H 2.499612 2.185198 1.086723 2.462700 3.189006 6 7 8 9 10 6 H 0.000000 7 H 1.764247 0.000000 8 H 1.768318 1.768819 0.000000 9 H 2.494515 3.722373 3.034318 0.000000 10 H 3.146438 3.794470 2.578036 1.767443 0.000000 11 H 3.745708 4.341637 3.770334 1.767265 1.763131 12 H 2.479751 2.535792 3.065738 2.466379 3.058184 13 H 3.986235 2.956562 3.586444 4.273377 3.892022 14 H 3.580556 2.555449 2.437220 4.072761 3.143981 11 12 13 14 11 H 0.000000 12 H 2.478632 0.000000 13 H 3.599227 2.303155 0.000000 14 H 3.686293 2.977915 1.767904 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2078186 1.4346850 1.2667653 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.1998902535 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.75D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.001300 -0.002805 0.002089 Rot= 0.999995 -0.001625 -0.000819 0.002756 Ang= -0.38 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04259715 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000631110 0.003017399 -0.001941246 2 6 -0.000977647 -0.002149157 0.002753827 3 6 0.000024847 -0.003947951 -0.000929755 4 35 0.000092609 0.003023733 0.000237654 5 6 0.000054427 0.000087116 -0.000063397 6 1 0.000004062 0.000017558 -0.000009297 7 1 0.000044513 -0.000018934 -0.000052582 8 1 0.000021367 -0.000002956 -0.000035712 9 1 0.000032637 0.000006724 0.000011637 10 1 -0.000001092 -0.000016304 0.000037927 11 1 0.000020977 -0.000002685 0.000054533 12 1 0.000043593 -0.000086917 -0.000054835 13 1 -0.000024269 0.000024462 0.000044481 14 1 0.000032867 0.000047911 -0.000053234 ------------------------------------------------------------------- Cartesian Forces: Max 0.003947951 RMS 0.001114185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003827788 RMS 0.000783036 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 62 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.67D-04 DEPred=-2.65D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 1.0163D+00 5.2140D-01 Trust test= 1.01D+00 RLast= 1.74D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00253 0.00317 0.01399 0.03939 0.04183 Eigenvalues --- 0.04291 0.04562 0.04611 0.04746 0.04884 Eigenvalues --- 0.04976 0.11103 0.12032 0.12276 0.13034 Eigenvalues --- 0.13256 0.13955 0.14572 0.15185 0.16835 Eigenvalues --- 0.17619 0.18526 0.23550 0.28226 0.28565 Eigenvalues --- 0.31967 0.33349 0.33525 0.33776 0.33982 Eigenvalues --- 0.34049 0.34392 0.34705 0.34931 0.35194 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.54977132D-07 EMin= 2.53153461D-03 Quartic linear search produced a step of 0.04348. Iteration 1 RMS(Cart)= 0.00147537 RMS(Int)= 0.00000394 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000359 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000359 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90595 -0.00006 -0.00001 -0.00045 -0.00046 2.90548 R2 2.06413 0.00000 0.00000 0.00000 0.00000 2.06414 R3 2.06625 0.00006 -0.00002 0.00020 0.00019 2.06644 R4 2.06632 -0.00000 0.00001 0.00004 0.00005 2.06636 R5 2.91769 -0.00001 0.00018 0.00012 0.00029 2.91798 R6 2.89596 -0.00006 0.00001 -0.00037 -0.00035 2.89560 R7 2.06850 -0.00008 0.00001 -0.00018 -0.00017 2.06833 R8 3.76773 0.00003 0.00000 0.00011 0.00011 3.76784 R9 2.05188 -0.00001 -0.00001 0.00000 -0.00001 2.05188 R10 2.05361 -0.00001 -0.00002 -0.00002 -0.00004 2.05357 R11 2.06501 -0.00003 0.00001 -0.00009 -0.00008 2.06493 R12 2.06471 0.00003 -0.00002 0.00012 0.00009 2.06481 R13 2.05874 0.00004 0.00000 0.00009 0.00009 2.05883 A1 1.93252 -0.00001 0.00003 -0.00009 -0.00006 1.93246 A2 1.95463 0.00003 -0.00003 -0.00001 -0.00004 1.95458 A3 1.92628 0.00004 -0.00002 0.00058 0.00057 1.92685 A4 1.87870 -0.00001 0.00001 -0.00010 -0.00009 1.87861 A5 1.88498 -0.00000 -0.00001 0.00009 0.00008 1.88507 A6 1.88435 -0.00004 0.00002 -0.00050 -0.00048 1.88387 A7 1.88324 -0.00030 -0.00017 0.00108 0.00090 1.88413 A8 1.91093 0.00157 0.00113 -0.00005 0.00109 1.91202 A9 1.89753 -0.00125 -0.00090 -0.00031 -0.00122 1.89632 A10 2.02046 -0.00021 0.00012 -0.00020 -0.00009 2.02038 A11 1.87311 0.00000 -0.00015 -0.00068 -0.00084 1.87227 A12 1.87541 0.00006 -0.00012 0.00012 0.00000 1.87541 A13 2.04886 -0.00015 0.00011 -0.00051 -0.00042 2.04845 A14 1.95799 -0.00079 -0.00055 -0.00004 -0.00059 1.95740 A15 1.93977 0.00086 0.00060 0.00030 0.00089 1.94066 A16 1.82064 -0.00123 -0.00100 0.00010 -0.00091 1.81973 A17 1.78206 0.00140 0.00094 0.00021 0.00114 1.78320 A18 1.90116 -0.00001 -0.00002 -0.00002 -0.00004 1.90112 A19 1.91077 -0.00001 -0.00005 0.00013 0.00008 1.91085 A20 1.94364 0.00003 0.00002 0.00021 0.00023 1.94388 A21 1.95375 0.00000 0.00000 -0.00006 -0.00005 1.95370 A22 1.88411 -0.00000 0.00002 0.00001 0.00003 1.88413 A23 1.88782 0.00001 -0.00001 0.00009 0.00008 1.88789 A24 1.88157 -0.00003 0.00002 -0.00039 -0.00037 1.88119 D1 -3.02437 0.00048 0.00018 0.00116 0.00134 -3.02303 D2 1.04595 -0.00010 -0.00060 0.00071 0.00011 1.04606 D3 -0.99817 -0.00034 -0.00058 0.00077 0.00019 -0.99798 D4 -0.92735 0.00047 0.00019 0.00096 0.00116 -0.92619 D5 -3.14021 -0.00011 -0.00058 0.00051 -0.00008 -3.14029 D6 1.09885 -0.00035 -0.00057 0.00057 0.00001 1.09886 D7 1.17256 0.00046 0.00018 0.00073 0.00091 1.17347 D8 -1.04030 -0.00012 -0.00059 0.00027 -0.00032 -1.04063 D9 -3.08442 -0.00036 -0.00058 0.00034 -0.00024 -3.08466 D10 -2.45044 -0.00383 0.00000 0.00000 -0.00000 -2.45044 D11 1.72440 -0.00136 0.00177 0.00031 0.00208 1.72647 D12 -0.40887 -0.00140 0.00176 0.00015 0.00191 -0.40696 D13 -0.30303 -0.00215 0.00143 0.00064 0.00207 -0.30096 D14 -2.41138 0.00032 0.00320 0.00095 0.00415 -2.40723 D15 1.73854 0.00027 0.00318 0.00080 0.00399 1.74253 D16 1.79064 -0.00221 0.00123 0.00017 0.00140 1.79204 D17 -0.31770 0.00026 0.00301 0.00047 0.00348 -0.31423 D18 -2.45097 0.00021 0.00299 0.00032 0.00331 -2.44766 D19 -0.98113 0.00042 0.00005 -0.00051 -0.00047 -0.98159 D20 1.10105 0.00044 0.00005 -0.00029 -0.00023 1.10082 D21 -3.07434 0.00042 0.00009 -0.00068 -0.00058 -3.07492 D22 -3.11389 -0.00027 -0.00070 -0.00176 -0.00246 -3.11635 D23 -1.03171 -0.00025 -0.00069 -0.00153 -0.00222 -1.03394 D24 1.07608 -0.00027 -0.00065 -0.00192 -0.00257 1.07351 D25 1.07687 -0.00018 -0.00048 -0.00084 -0.00132 1.07554 D26 -3.12414 -0.00016 -0.00048 -0.00062 -0.00109 -3.12523 D27 -1.01634 -0.00018 -0.00043 -0.00101 -0.00144 -1.01778 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.004297 0.001800 NO RMS Displacement 0.001475 0.001200 NO Predicted change in Energy=-8.927321D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097523 -0.749802 -0.031841 2 6 0 0.109950 0.092803 1.237381 3 6 0 1.600384 0.001891 1.630668 4 35 0 2.028638 -0.144663 3.572467 5 6 0 -0.890339 -0.344726 2.312508 6 1 0 -1.110717 -0.621835 -0.419357 7 1 0 0.599102 -0.470513 -0.827127 8 1 0 0.049144 -1.811066 0.187001 9 1 0 -1.906633 -0.263933 1.919266 10 1 0 -0.726039 -1.383061 2.610412 11 1 0 -0.822235 0.272972 3.207380 12 1 0 -0.100283 1.140437 1.000268 13 1 0 2.165427 0.866835 1.296646 14 1 0 2.059233 -0.896432 1.226443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537515 0.000000 3 C 2.492361 1.544129 0.000000 4 Br 4.228213 3.031564 1.993856 0.000000 5 C 2.507711 1.532288 2.605523 3.185585 0.000000 6 H 1.092295 2.178420 3.455677 5.100775 2.754712 7 H 1.093512 2.195174 2.695642 4.637475 3.477293 8 H 1.093473 2.175250 2.788787 4.261065 2.747829 9 H 2.704768 2.158433 3.528897 4.270088 1.092711 10 H 2.788827 2.182262 2.879277 3.169768 1.092649 11 H 3.473302 2.186853 2.903204 2.904340 1.089489 12 H 2.153663 1.094513 2.141485 3.577708 2.133511 13 H 3.082099 2.197186 1.085806 2.494233 3.440576 14 H 2.501274 2.185957 1.086704 2.463721 3.191221 6 7 8 9 10 6 H 0.000000 7 H 1.764273 0.000000 8 H 1.768394 1.768612 0.000000 9 H 2.496144 3.723447 3.036351 0.000000 10 H 3.147530 3.795447 2.580121 1.767464 0.000000 11 H 3.746615 4.341684 3.771632 1.767321 1.762972 12 H 2.478289 2.534497 3.065143 2.465707 3.058133 13 H 3.986719 2.958426 3.589028 4.271764 3.892120 14 H 3.582268 2.555491 2.440789 4.075310 3.148003 11 12 13 14 11 H 0.000000 12 H 2.478922 0.000000 13 H 3.595790 2.301335 0.000000 14 H 3.687069 2.977163 1.767857 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2080933 1.4348391 1.2668475 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.2102558938 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.76D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000177 -0.000678 -0.000123 Rot= 1.000000 0.000024 0.000124 0.000055 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) = -2732.04259807 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000700423 0.002854413 -0.001997109 2 6 -0.000854896 -0.002003288 0.002736647 3 6 0.000008225 -0.003777303 -0.000921114 4 35 0.000129840 0.002930815 0.000199640 5 6 0.000006009 0.000008206 -0.000011920 6 1 0.000001761 0.000002352 -0.000002371 7 1 0.000002733 -0.000001787 -0.000006203 8 1 0.000002071 0.000000120 -0.000005980 9 1 0.000003013 0.000001104 0.000001447 10 1 0.000000485 -0.000001014 0.000004953 11 1 0.000000003 -0.000000847 0.000003966 12 1 0.000001358 -0.000003024 0.000000699 13 1 -0.000002088 -0.000004253 -0.000000738 14 1 0.000001063 -0.000005493 -0.000001917 ------------------------------------------------------------------- Cartesian Forces: Max 0.003777303 RMS 0.001075964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003687782 RMS 0.000753223 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 62 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.20D-07 DEPred=-8.93D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.03D-02 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00253 0.00317 0.01391 0.03928 0.04184 Eigenvalues --- 0.04295 0.04557 0.04612 0.04723 0.04891 Eigenvalues --- 0.04976 0.11103 0.12009 0.12206 0.13018 Eigenvalues --- 0.13223 0.13960 0.14574 0.15141 0.16843 Eigenvalues --- 0.17549 0.18516 0.23657 0.28192 0.28559 Eigenvalues --- 0.31986 0.33334 0.33520 0.33722 0.33986 Eigenvalues --- 0.34045 0.34392 0.34707 0.34921 0.35200 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.00214478D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01908 -0.01908 Iteration 1 RMS(Cart)= 0.00006432 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90548 0.00000 -0.00001 -0.00001 -0.00002 2.90546 R2 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R3 2.06644 0.00001 0.00000 0.00002 0.00002 2.06646 R4 2.06636 -0.00000 0.00000 -0.00000 -0.00000 2.06636 R5 2.91798 -0.00000 0.00001 -0.00000 0.00000 2.91798 R6 2.89560 -0.00001 -0.00001 -0.00004 -0.00004 2.89556 R7 2.06833 -0.00000 -0.00000 -0.00000 -0.00001 2.06832 R8 3.76784 0.00001 0.00000 0.00004 0.00004 3.76788 R9 2.05188 -0.00000 -0.00000 -0.00001 -0.00001 2.05186 R10 2.05357 0.00001 -0.00000 0.00002 0.00002 2.05359 R11 2.06493 -0.00000 -0.00000 -0.00001 -0.00001 2.06492 R12 2.06481 0.00000 0.00000 0.00001 0.00001 2.06482 R13 2.05883 0.00000 0.00000 0.00001 0.00001 2.05884 A1 1.93246 -0.00000 -0.00000 -0.00001 -0.00001 1.93245 A2 1.95458 0.00000 -0.00000 0.00000 0.00000 1.95458 A3 1.92685 0.00001 0.00001 0.00007 0.00008 1.92693 A4 1.87861 -0.00000 -0.00000 -0.00004 -0.00004 1.87857 A5 1.88507 -0.00000 0.00000 0.00001 0.00001 1.88508 A6 1.88387 -0.00001 -0.00001 -0.00004 -0.00004 1.88383 A7 1.88413 -0.00040 0.00002 0.00002 0.00004 1.88417 A8 1.91202 0.00147 0.00002 0.00006 0.00008 1.91209 A9 1.89632 -0.00115 -0.00002 -0.00002 -0.00004 1.89628 A10 2.02038 -0.00008 -0.00000 -0.00002 -0.00002 2.02035 A11 1.87227 0.00000 -0.00002 -0.00002 -0.00004 1.87224 A12 1.87541 0.00002 0.00000 -0.00002 -0.00002 1.87539 A13 2.04845 -0.00001 -0.00001 0.00003 0.00002 2.04847 A14 1.95740 -0.00076 -0.00001 0.00002 0.00001 1.95741 A15 1.94066 0.00077 0.00002 -0.00004 -0.00003 1.94063 A16 1.81973 -0.00124 -0.00002 0.00003 0.00001 1.81974 A17 1.78320 0.00131 0.00002 -0.00004 -0.00002 1.78318 A18 1.90112 0.00001 -0.00000 -0.00000 -0.00000 1.90111 A19 1.91085 -0.00000 0.00000 0.00001 0.00002 1.91086 A20 1.94388 0.00000 0.00000 0.00003 0.00003 1.94391 A21 1.95370 0.00000 -0.00000 0.00000 -0.00000 1.95370 A22 1.88413 0.00000 0.00000 0.00001 0.00001 1.88414 A23 1.88789 -0.00000 0.00000 -0.00001 -0.00001 1.88789 A24 1.88119 -0.00000 -0.00001 -0.00004 -0.00005 1.88114 D1 -3.02303 0.00048 0.00003 0.00011 0.00014 -3.02289 D2 1.04606 -0.00014 0.00000 0.00008 0.00008 1.04615 D3 -0.99798 -0.00033 0.00000 0.00009 0.00009 -0.99788 D4 -0.92619 0.00048 0.00002 0.00005 0.00008 -0.92612 D5 -3.14029 -0.00014 -0.00000 0.00003 0.00002 -3.14026 D6 1.09886 -0.00034 0.00000 0.00003 0.00003 1.09889 D7 1.17347 0.00048 0.00002 0.00006 0.00007 1.17354 D8 -1.04063 -0.00014 -0.00001 0.00003 0.00002 -1.04060 D9 -3.08466 -0.00034 -0.00000 0.00003 0.00003 -3.08463 D10 -2.45044 -0.00369 -0.00000 0.00000 -0.00000 -2.45044 D11 1.72647 -0.00134 0.00004 -0.00009 -0.00005 1.72643 D12 -0.40696 -0.00137 0.00004 -0.00007 -0.00003 -0.40699 D13 -0.30096 -0.00212 0.00004 0.00007 0.00011 -0.30084 D14 -2.40723 0.00023 0.00008 -0.00001 0.00007 -2.40716 D15 1.74253 0.00020 0.00008 0.00001 0.00009 1.74261 D16 1.79204 -0.00214 0.00003 0.00002 0.00005 1.79209 D17 -0.31423 0.00020 0.00007 -0.00006 0.00000 -0.31423 D18 -2.44766 0.00018 0.00006 -0.00004 0.00002 -2.44764 D19 -0.98159 0.00038 -0.00001 0.00002 0.00001 -0.98159 D20 1.10082 0.00038 -0.00000 0.00005 0.00005 1.10087 D21 -3.07492 0.00038 -0.00001 0.00002 0.00001 -3.07491 D22 -3.11635 -0.00021 -0.00005 -0.00004 -0.00009 -3.11644 D23 -1.03394 -0.00021 -0.00004 -0.00001 -0.00005 -1.03399 D24 1.07351 -0.00021 -0.00005 -0.00004 -0.00009 1.07342 D25 1.07554 -0.00018 -0.00003 0.00001 -0.00002 1.07553 D26 -3.12523 -0.00017 -0.00002 0.00005 0.00003 -3.12520 D27 -1.01778 -0.00018 -0.00003 0.00001 -0.00002 -1.01780 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000243 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-2.609164D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5375 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0923 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5441 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5323 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0945 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9939 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0858 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0867 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0927 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0926 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0895 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.7217 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.9894 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.4003 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.6367 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.0063 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.938 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.953 -DE/DX = -0.0004 ! ! A8 A(1,2,5) 109.5505 -DE/DX = 0.0015 ! ! A9 A(1,2,12) 108.6511 -DE/DX = -0.0011 ! ! A10 A(3,2,5) 115.759 -DE/DX = -0.0001 ! ! A11 A(3,2,12) 107.2734 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.4529 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.3674 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.1507 -DE/DX = -0.0008 ! ! A15 A(2,3,14) 111.1914 -DE/DX = 0.0008 ! ! A16 A(4,3,13) 104.263 -DE/DX = -0.0012 ! ! A17 A(4,3,14) 102.1698 -DE/DX = 0.0013 ! ! A18 A(13,3,14) 108.9259 -DE/DX = 0.0 ! ! A19 A(2,5,9) 109.4835 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.3758 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.9388 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.9528 -DE/DX = 0.0 ! ! A23 A(9,5,11) 108.1684 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.7844 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -173.2067 -DE/DX = 0.0005 ! ! D2 D(6,1,2,5) 59.9349 -DE/DX = -0.0001 ! ! D3 D(6,1,2,12) -57.1798 -DE/DX = -0.0003 ! ! D4 D(7,1,2,3) -53.0669 -DE/DX = 0.0005 ! ! D5 D(7,1,2,5) -179.9253 -DE/DX = -0.0001 ! ! D6 D(7,1,2,12) 62.96 -DE/DX = -0.0003 ! ! D7 D(8,1,2,3) 67.2349 -DE/DX = 0.0005 ! ! D8 D(8,1,2,5) -59.6235 -DE/DX = -0.0001 ! ! D9 D(8,1,2,12) -176.7382 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) -140.3999 -DE/DX = -0.0037 ! ! D11 D(1,2,3,13) 98.9197 -DE/DX = -0.0013 ! ! D12 D(1,2,3,14) -23.317 -DE/DX = -0.0014 ! ! D13 D(5,2,3,4) -17.2435 -DE/DX = -0.0021 ! ! D14 D(5,2,3,13) -137.924 -DE/DX = 0.0002 ! ! D15 D(5,2,3,14) 99.8394 -DE/DX = 0.0002 ! ! D16 D(12,2,3,4) 102.6764 -DE/DX = -0.0021 ! ! D17 D(12,2,3,13) -18.004 -DE/DX = 0.0002 ! ! D18 D(12,2,3,14) -140.2407 -DE/DX = 0.0002 ! ! D19 D(1,2,5,9) -56.2411 -DE/DX = 0.0004 ! ! D20 D(1,2,5,10) 63.0723 -DE/DX = 0.0004 ! ! D21 D(1,2,5,11) -176.1799 -DE/DX = 0.0004 ! ! D22 D(3,2,5,9) -178.5537 -DE/DX = -0.0002 ! ! D23 D(3,2,5,10) -59.2403 -DE/DX = -0.0002 ! ! D24 D(3,2,5,11) 61.5075 -DE/DX = -0.0002 ! ! D25 D(12,2,5,9) 61.6241 -DE/DX = -0.0002 ! ! D26 D(12,2,5,10) -179.0625 -DE/DX = -0.0002 ! ! D27 D(12,2,5,11) -58.3147 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00784799 RMS(Int)= 0.00621106 Iteration 2 RMS(Cart)= 0.00007310 RMS(Int)= 0.00621083 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00621083 Iteration 1 RMS(Cart)= 0.00490753 RMS(Int)= 0.00388400 Iteration 2 RMS(Cart)= 0.00306875 RMS(Int)= 0.00431496 Iteration 3 RMS(Cart)= 0.00191873 RMS(Int)= 0.00494172 Iteration 4 RMS(Cart)= 0.00119959 RMS(Int)= 0.00542700 Iteration 5 RMS(Cart)= 0.00074996 RMS(Int)= 0.00575734 Iteration 6 RMS(Cart)= 0.00046884 RMS(Int)= 0.00597255 Iteration 7 RMS(Cart)= 0.00029310 RMS(Int)= 0.00611010 Iteration 8 RMS(Cart)= 0.00018323 RMS(Int)= 0.00619719 Iteration 9 RMS(Cart)= 0.00011454 RMS(Int)= 0.00625203 Iteration 10 RMS(Cart)= 0.00007160 RMS(Int)= 0.00628647 Iteration 11 RMS(Cart)= 0.00004476 RMS(Int)= 0.00630806 Iteration 12 RMS(Cart)= 0.00002798 RMS(Int)= 0.00632158 Iteration 13 RMS(Cart)= 0.00001749 RMS(Int)= 0.00633004 Iteration 14 RMS(Cart)= 0.00001093 RMS(Int)= 0.00633534 Iteration 15 RMS(Cart)= 0.00000684 RMS(Int)= 0.00633865 Iteration 16 RMS(Cart)= 0.00000427 RMS(Int)= 0.00634072 Iteration 17 RMS(Cart)= 0.00000267 RMS(Int)= 0.00634201 Iteration 18 RMS(Cart)= 0.00000167 RMS(Int)= 0.00634282 Iteration 19 RMS(Cart)= 0.00000104 RMS(Int)= 0.00634332 Iteration 20 RMS(Cart)= 0.00000065 RMS(Int)= 0.00634364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101513 -0.756677 -0.020100 2 6 0 0.114777 0.107945 1.232754 3 6 0 1.604326 0.022793 1.630670 4 35 0 2.025482 -0.196941 3.567259 5 6 0 -0.888072 -0.341044 2.300722 6 1 0 -1.117941 -0.636757 -0.401691 7 1 0 0.588341 -0.490143 -0.825631 8 1 0 0.048490 -1.813844 0.215710 9 1 0 -1.902785 -0.266283 1.902247 10 1 0 -0.717701 -1.379252 2.595670 11 1 0 -0.829425 0.273742 3.198277 12 1 0 -0.100144 1.155795 1.000858 13 1 0 2.178155 0.885500 1.305970 14 1 0 2.056119 -0.875926 1.219400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537529 0.000000 3 C 2.498499 1.544132 0.000000 4 Br 4.207915 3.032105 1.993999 0.000000 5 C 2.485486 1.532271 2.606414 3.180201 0.000000 6 H 1.092300 2.178437 3.460670 5.082038 2.728246 7 H 1.093535 2.195204 2.707165 4.631287 3.460652 8 H 1.093485 2.175327 2.792127 4.213758 2.719112 9 H 2.679643 2.158430 3.529467 4.267124 1.092709 10 H 2.758540 2.182273 2.879021 3.141161 1.092657 11 H 3.456815 2.186844 2.905772 2.916878 1.089498 12 H 2.167927 1.094512 2.141395 3.596469 2.133308 13 H 3.106782 2.206238 1.085806 2.511656 3.449013 14 H 2.491175 2.176462 1.086717 2.444258 3.181763 6 7 8 9 10 6 H 0.000000 7 H 1.764262 0.000000 8 H 1.768411 1.768620 0.000000 9 H 2.461984 3.700965 3.007794 0.000000 10 H 3.113787 3.768497 2.537741 1.767473 0.000000 11 H 3.724517 4.334215 3.744924 1.767321 1.762954 12 H 2.493251 2.553269 3.075273 2.466642 3.057984 13 H 4.012185 2.993931 3.607021 4.282082 3.895949 14 H 3.572086 2.546636 2.432624 4.063356 3.137122 11 12 13 14 11 H 0.000000 12 H 2.477604 0.000000 13 H 3.605636 2.314476 0.000000 14 H 3.682940 2.970710 1.767769 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1850609 1.4404357 1.2754891 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.5531043270 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.70D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.001958 0.023283 -0.001031 Rot= 0.999976 -0.005458 0.000036 0.004229 Ang= -0.79 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04175426 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002252318 0.004821311 -0.004067800 2 6 -0.002364082 -0.003603915 0.004118398 3 6 -0.000234346 -0.008357446 -0.001675371 4 35 0.000301379 0.004501599 0.000690112 5 6 0.000135604 0.001456500 0.002145716 6 1 0.000100426 0.000039249 0.000029874 7 1 -0.000040795 -0.000235199 -0.000341510 8 1 0.000085528 0.000276514 0.000260066 9 1 0.000121360 0.000109404 0.000000870 10 1 0.000042920 0.000185259 -0.000075999 11 1 -0.000239843 -0.000070923 0.000342710 12 1 -0.000321609 -0.000587021 -0.001396731 13 1 -0.000484642 0.000617725 0.001300315 14 1 0.000645781 0.000846942 -0.001330650 ------------------------------------------------------------------- Cartesian Forces: Max 0.008357446 RMS 0.002120673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006385071 RMS 0.001432825 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 63 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00253 0.00317 0.01387 0.03922 0.04190 Eigenvalues --- 0.04301 0.04559 0.04613 0.04723 0.04883 Eigenvalues --- 0.04975 0.11111 0.12002 0.12213 0.13016 Eigenvalues --- 0.13237 0.13962 0.14575 0.15144 0.16830 Eigenvalues --- 0.17554 0.18502 0.23657 0.28177 0.28559 Eigenvalues --- 0.31970 0.33334 0.33521 0.33721 0.33984 Eigenvalues --- 0.34043 0.34392 0.34707 0.34918 0.35197 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.30823895D-04 EMin= 2.53176206D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02450640 RMS(Int)= 0.00052573 Iteration 2 RMS(Cart)= 0.00052336 RMS(Int)= 0.00008151 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00008150 Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90551 0.00026 0.00000 -0.00102 -0.00102 2.90449 R2 2.06415 -0.00010 0.00000 0.00006 0.00006 2.06420 R3 2.06648 0.00017 0.00000 0.00005 0.00005 2.06653 R4 2.06639 -0.00020 0.00000 0.00013 0.00013 2.06652 R5 2.91799 0.00009 0.00000 0.00401 0.00401 2.92200 R6 2.89557 0.00115 0.00000 -0.00040 -0.00040 2.89517 R7 2.06833 -0.00020 0.00000 0.00003 0.00003 2.06836 R8 3.76811 0.00024 0.00000 0.00048 0.00048 3.76859 R9 2.05188 -0.00015 0.00000 -0.00033 -0.00033 2.05155 R10 2.05360 0.00007 0.00000 -0.00019 -0.00019 2.05341 R11 2.06492 -0.00011 0.00000 -0.00008 -0.00008 2.06484 R12 2.06482 -0.00019 0.00000 -0.00032 -0.00032 2.06450 R13 2.05885 0.00023 0.00000 0.00032 0.00032 2.05917 A1 1.93246 -0.00005 0.00000 0.00047 0.00047 1.93292 A2 1.95458 0.00066 0.00000 -0.00064 -0.00064 1.95395 A3 1.92693 -0.00059 0.00000 0.00098 0.00098 1.92790 A4 1.87856 -0.00021 0.00000 -0.00027 -0.00027 1.87829 A5 1.88507 0.00023 0.00000 -0.00005 -0.00005 1.88502 A6 1.88384 -0.00004 0.00000 -0.00052 -0.00052 1.88332 A7 1.89091 -0.00173 0.00000 -0.00235 -0.00260 1.88831 A8 1.88713 0.00469 0.00000 0.02732 0.02733 1.91447 A9 1.91570 -0.00248 0.00000 -0.02162 -0.02163 1.89406 A10 2.02148 -0.00121 0.00000 0.00186 0.00171 2.02319 A11 1.87215 0.00102 0.00000 -0.00449 -0.00460 1.86755 A12 1.87516 -0.00051 0.00000 -0.00297 -0.00279 1.87237 A13 2.04890 0.00028 0.00000 0.00261 0.00237 2.05127 A14 1.97026 -0.00170 0.00000 -0.01250 -0.01258 1.95769 A15 1.92743 0.00172 0.00000 0.01398 0.01388 1.94131 A16 1.84042 -0.00223 0.00000 -0.02273 -0.02292 1.81749 A17 1.76055 0.00229 0.00000 0.02199 0.02174 1.78229 A18 1.90096 -0.00008 0.00000 -0.00096 -0.00088 1.90008 A19 1.91087 -0.00019 0.00000 -0.00062 -0.00062 1.91025 A20 1.94390 -0.00017 0.00000 0.00094 0.00094 1.94485 A21 1.95370 0.00056 0.00000 0.00002 0.00002 1.95372 A22 1.88414 0.00013 0.00000 0.00058 0.00058 1.88471 A23 1.88789 -0.00017 0.00000 -0.00032 -0.00032 1.88757 A24 1.88115 -0.00017 0.00000 -0.00061 -0.00061 1.88054 D1 -3.03112 0.00044 0.00000 0.00699 0.00698 -3.02415 D2 1.04851 -0.00000 0.00000 -0.01158 -0.01167 1.03684 D3 -0.99203 -0.00070 0.00000 -0.01170 -0.01160 -1.00363 D4 -0.93436 0.00058 0.00000 0.00653 0.00652 -0.92783 D5 -3.13790 0.00014 0.00000 -0.01203 -0.01212 3.13316 D6 1.10474 -0.00056 0.00000 -0.01215 -0.01205 1.09269 D7 1.16532 0.00056 0.00000 0.00612 0.00611 1.17142 D8 -1.03823 0.00013 0.00000 -0.01245 -0.01254 -1.05077 D9 -3.07877 -0.00057 0.00000 -0.01257 -0.01247 -3.09124 D10 -2.38761 -0.00639 0.00000 0.00000 0.00001 -2.38761 D11 1.74909 -0.00198 0.00000 0.04088 0.04084 1.78993 D12 -0.38363 -0.00194 0.00000 0.04068 0.04079 -0.34284 D13 -0.26468 -0.00242 0.00000 0.03516 0.03510 -0.22958 D14 -2.41116 0.00198 0.00000 0.07604 0.07593 -2.33523 D15 1.73931 0.00202 0.00000 0.07584 0.07588 1.81519 D16 1.82862 -0.00309 0.00000 0.02923 0.02923 1.85785 D17 -0.31786 0.00132 0.00000 0.07011 0.07006 -0.24781 D18 -2.45058 0.00135 0.00000 0.06991 0.07001 -2.38057 D19 -0.98803 0.00043 0.00000 0.00068 0.00071 -0.98732 D20 1.09442 0.00035 0.00000 0.00158 0.00162 1.09603 D21 -3.08136 0.00040 0.00000 0.00148 0.00151 -3.07985 D22 -3.11299 -0.00011 0.00000 -0.01861 -0.01868 -3.13166 D23 -1.03053 -0.00018 0.00000 -0.01770 -0.01777 -1.04830 D24 1.07687 -0.00013 0.00000 -0.01781 -0.01788 1.05900 D25 1.07854 -0.00027 0.00000 -0.01185 -0.01182 1.06673 D26 -3.12219 -0.00034 0.00000 -0.01094 -0.01091 -3.13310 D27 -1.01479 -0.00029 0.00000 -0.01105 -0.01102 -1.02580 Item Value Threshold Converged? Maximum Force 0.002165 0.000450 NO RMS Force 0.000599 0.000300 NO Maximum Displacement 0.072142 0.001800 NO RMS Displacement 0.024468 0.001200 NO Predicted change in Energy=-2.738692D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097009 -0.764949 -0.027339 2 6 0 0.109570 0.089670 1.233334 3 6 0 1.602011 0.011767 1.630141 4 35 0 2.030663 -0.223680 3.563498 5 6 0 -0.893155 -0.331372 2.312441 6 1 0 -1.111690 -0.645553 -0.413800 7 1 0 0.596258 -0.488665 -0.826665 8 1 0 0.055936 -1.823765 0.199325 9 1 0 -1.908791 -0.245686 1.918669 10 1 0 -0.736891 -1.367986 2.619918 11 1 0 -0.820189 0.293565 3.202106 12 1 0 -0.101105 1.134294 0.983603 13 1 0 2.149056 0.904822 1.344146 14 1 0 2.083447 -0.853556 1.182737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536992 0.000000 3 C 2.497438 1.546256 0.000000 4 Br 4.208808 3.036190 1.994253 0.000000 5 C 2.509263 1.532058 2.609431 3.182051 0.000000 6 H 1.092330 2.178320 3.460338 5.086379 2.752972 7 H 1.093561 2.194296 2.701457 4.626150 3.478085 8 H 1.093554 2.175611 2.794059 4.216334 2.755588 9 H 2.709083 2.157759 3.532033 4.269103 1.092664 10 H 2.789457 2.182629 2.890301 3.139925 1.092488 11 H 3.474587 2.186798 2.901299 2.919846 1.089667 12 H 2.151545 1.094528 2.139786 3.611701 2.131039 13 H 3.116715 2.199149 1.085632 2.492600 3.423567 14 H 2.495300 2.188248 1.086617 2.463240 3.226308 6 7 8 9 10 6 H 0.000000 7 H 1.764130 0.000000 8 H 1.768461 1.768360 0.000000 9 H 2.497133 3.724401 3.050676 0.000000 10 H 3.140992 3.798609 2.587582 1.767670 0.000000 11 H 3.747224 4.341567 3.777218 1.767217 1.762564 12 H 2.478280 2.529305 3.064289 2.458947 3.056658 13 H 4.015781 3.010881 3.624493 4.256743 3.888694 14 H 3.577862 2.526376 2.453407 4.104761 3.206935 11 12 13 14 11 H 0.000000 12 H 2.479045 0.000000 13 H 3.555569 2.290387 0.000000 14 H 3.718177 2.960316 1.766989 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1185711 1.4403927 1.2734318 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.2749799343 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.73D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.001415 -0.003410 0.001968 Rot= 0.999995 -0.001582 -0.000824 0.002655 Ang= -0.37 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04203016 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000626753 0.002458815 -0.001913330 2 6 -0.000615718 -0.001738431 0.002576596 3 6 0.000158943 -0.003528838 -0.001120908 4 35 -0.000051728 0.002568378 0.000251998 5 6 -0.000007798 0.000011462 0.000185200 6 1 -0.000020960 -0.000032341 0.000025925 7 1 -0.000025785 0.000019944 0.000063742 8 1 -0.000013343 0.000002855 0.000053936 9 1 -0.000027138 -0.000002878 -0.000011181 10 1 -0.000002131 0.000010686 -0.000060877 11 1 0.000001729 0.000015608 -0.000024081 12 1 0.000018158 0.000022615 -0.000072527 13 1 -0.000022535 0.000095643 0.000097037 14 1 -0.000018446 0.000096481 -0.000051530 ------------------------------------------------------------------- Cartesian Forces: Max 0.003528838 RMS 0.000983489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003207643 RMS 0.000657210 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 63 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.76D-04 DEPred=-2.74D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 1.0163D+00 5.3460D-01 Trust test= 1.01D+00 RLast= 1.78D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00253 0.00317 0.01369 0.03924 0.04181 Eigenvalues --- 0.04289 0.04552 0.04611 0.04719 0.04884 Eigenvalues --- 0.04976 0.11103 0.12018 0.12245 0.13005 Eigenvalues --- 0.13228 0.13952 0.14574 0.15134 0.16843 Eigenvalues --- 0.17630 0.18546 0.23665 0.28190 0.28501 Eigenvalues --- 0.31999 0.33339 0.33520 0.33722 0.33992 Eigenvalues --- 0.34045 0.34395 0.34710 0.34895 0.35209 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.30864710D-06 EMin= 2.53054123D-03 Quartic linear search produced a step of 0.04739. Iteration 1 RMS(Cart)= 0.00181994 RMS(Int)= 0.00000478 Iteration 2 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000414 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000414 Iteration 1 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90449 0.00001 -0.00005 0.00016 0.00012 2.90461 R2 2.06420 0.00001 0.00000 -0.00001 -0.00001 2.06420 R3 2.06653 -0.00006 0.00000 -0.00022 -0.00021 2.06632 R4 2.06652 0.00001 0.00001 0.00004 0.00005 2.06657 R5 2.92200 -0.00011 0.00019 -0.00031 -0.00012 2.92188 R6 2.89517 0.00008 -0.00002 0.00022 0.00020 2.89537 R7 2.06836 0.00003 0.00000 0.00015 0.00015 2.06851 R8 3.76859 -0.00007 0.00002 -0.00033 -0.00031 3.76828 R9 2.05155 0.00004 -0.00002 0.00012 0.00010 2.05165 R10 2.05341 -0.00006 -0.00001 -0.00019 -0.00020 2.05321 R11 2.06484 0.00003 -0.00000 0.00009 0.00009 2.06492 R12 2.06450 -0.00003 -0.00002 -0.00007 -0.00008 2.06442 R13 2.05917 -0.00001 0.00002 -0.00011 -0.00010 2.05907 A1 1.93292 0.00001 0.00002 0.00002 0.00004 1.93297 A2 1.95395 -0.00004 -0.00003 -0.00030 -0.00033 1.95362 A3 1.92790 -0.00007 0.00005 -0.00043 -0.00038 1.92752 A4 1.87829 0.00003 -0.00001 0.00050 0.00048 1.87877 A5 1.88502 0.00001 -0.00000 -0.00018 -0.00019 1.88484 A6 1.88332 0.00006 -0.00002 0.00043 0.00040 1.88372 A7 1.88831 -0.00032 -0.00012 0.00044 0.00031 1.88861 A8 1.91447 0.00128 0.00130 -0.00072 0.00058 1.91505 A9 1.89406 -0.00101 -0.00103 0.00015 -0.00087 1.89319 A10 2.02319 -0.00011 0.00008 0.00028 0.00035 2.02354 A11 1.86755 0.00000 -0.00022 -0.00034 -0.00057 1.86698 A12 1.87237 0.00004 -0.00013 0.00019 0.00007 1.87244 A13 2.05127 -0.00026 0.00011 -0.00118 -0.00109 2.05018 A14 1.95769 -0.00065 -0.00060 -0.00012 -0.00073 1.95696 A15 1.94131 0.00072 0.00066 0.00043 0.00109 1.94240 A16 1.81749 -0.00101 -0.00109 -0.00039 -0.00149 1.81601 A17 1.78229 0.00126 0.00103 0.00091 0.00193 1.78421 A18 1.90008 0.00002 -0.00004 0.00048 0.00044 1.90052 A19 1.91025 0.00001 -0.00003 -0.00013 -0.00016 1.91009 A20 1.94485 -0.00005 0.00004 -0.00036 -0.00031 1.94453 A21 1.95372 -0.00001 0.00000 -0.00002 -0.00002 1.95370 A22 1.88471 0.00001 0.00003 -0.00015 -0.00012 1.88460 A23 1.88757 0.00000 -0.00002 0.00008 0.00007 1.88763 A24 1.88054 0.00005 -0.00003 0.00058 0.00056 1.88109 D1 -3.02415 0.00038 0.00033 -0.00285 -0.00252 -3.02667 D2 1.03684 -0.00013 -0.00055 -0.00302 -0.00358 1.03326 D3 -1.00363 -0.00031 -0.00055 -0.00294 -0.00349 -1.00712 D4 -0.92783 0.00040 0.00031 -0.00241 -0.00210 -0.92993 D5 3.13316 -0.00011 -0.00057 -0.00258 -0.00316 3.13000 D6 1.09269 -0.00029 -0.00057 -0.00250 -0.00306 1.08962 D7 1.17142 0.00040 0.00029 -0.00236 -0.00207 1.16936 D8 -1.05077 -0.00011 -0.00059 -0.00253 -0.00313 -1.05390 D9 -3.09124 -0.00029 -0.00059 -0.00245 -0.00304 -3.09428 D10 -2.38761 -0.00321 0.00000 0.00000 -0.00000 -2.38761 D11 1.78993 -0.00106 0.00194 0.00156 0.00350 1.79342 D12 -0.34284 -0.00115 0.00193 0.00072 0.00265 -0.34019 D13 -0.22958 -0.00185 0.00166 -0.00039 0.00127 -0.22831 D14 -2.33523 0.00029 0.00360 0.00117 0.00476 -2.33046 D15 1.81519 0.00021 0.00360 0.00032 0.00392 1.81911 D16 1.85785 -0.00187 0.00139 -0.00022 0.00116 1.85901 D17 -0.24781 0.00027 0.00332 0.00134 0.00466 -0.24315 D18 -2.38057 0.00018 0.00332 0.00049 0.00381 -2.37676 D19 -0.98732 0.00034 0.00003 -0.00091 -0.00087 -0.98820 D20 1.09603 0.00032 0.00008 -0.00140 -0.00132 1.09472 D21 -3.07985 0.00034 0.00007 -0.00091 -0.00084 -3.08069 D22 -3.13166 -0.00019 -0.00088 -0.00112 -0.00201 -3.13367 D23 -1.04830 -0.00021 -0.00084 -0.00161 -0.00246 -1.05076 D24 1.05900 -0.00019 -0.00085 -0.00113 -0.00198 1.05702 D25 1.06673 -0.00015 -0.00056 -0.00100 -0.00156 1.06517 D26 -3.13310 -0.00017 -0.00052 -0.00149 -0.00200 -3.13511 D27 -1.02580 -0.00015 -0.00052 -0.00101 -0.00153 -1.02733 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.005086 0.001800 NO RMS Displacement 0.001820 0.001200 NO Predicted change in Energy=-1.221180D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097076 -0.765604 -0.027555 2 6 0 0.109954 0.088803 1.233261 3 6 0 1.602366 0.011008 1.629957 4 35 0 2.029004 -0.224624 3.563569 5 6 0 -0.893211 -0.330754 2.312688 6 1 0 -1.112636 -0.648063 -0.412258 7 1 0 0.594632 -0.487586 -0.827476 8 1 0 0.058003 -1.824202 0.198801 9 1 0 -1.908809 -0.243133 1.919115 10 1 0 -0.738699 -1.367836 2.619320 11 1 0 -0.818853 0.293852 3.202408 12 1 0 -0.099969 1.133444 0.982618 13 1 0 2.147919 0.905953 1.346837 14 1 0 2.085484 -0.852351 1.180828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537053 0.000000 3 C 2.497714 1.546193 0.000000 4 Br 4.208212 3.035016 1.994090 0.000000 5 C 2.509913 1.532165 2.609756 3.180457 0.000000 6 H 1.092325 2.178401 3.460672 5.084919 2.752119 7 H 1.093447 2.194031 2.702425 4.626861 3.478348 8 H 1.093580 2.175407 2.793073 4.214873 2.757483 9 H 2.710144 2.157773 3.532216 4.267428 1.092711 10 H 2.789321 2.182469 2.891476 3.139859 1.092445 11 H 3.475064 2.186839 2.900846 2.917112 1.089615 12 H 2.151009 1.094606 2.139359 3.610842 2.131242 13 H 3.118182 2.198621 1.085685 2.491234 3.422102 14 H 2.496253 2.188890 1.086512 2.464688 3.228899 6 7 8 9 10 6 H 0.000000 7 H 1.764348 0.000000 8 H 1.768359 1.768548 0.000000 9 H 2.496630 3.724344 3.054114 0.000000 10 H 3.138211 3.799081 2.588806 1.767598 0.000000 11 H 3.746908 4.341491 3.778450 1.767257 1.762845 12 H 2.478898 2.527181 3.063820 2.458433 3.056660 13 H 4.017536 3.013683 3.624842 4.254991 3.888687 14 H 3.578774 2.527642 2.453477 4.107382 3.211073 11 12 13 14 11 H 0.000000 12 H 2.479753 0.000000 13 H 3.552400 2.288539 0.000000 14 H 3.719642 2.959539 1.767227 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1166409 1.4412199 1.2740165 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.3187286371 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.73D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000143 -0.000599 -0.000651 Rot= 1.000000 0.000016 0.000160 0.000159 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04203139 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000578714 0.002357272 -0.001698541 2 6 -0.000700345 -0.001640576 0.002397644 3 6 0.000107960 -0.003135880 -0.000984995 4 35 0.000048494 0.002418076 0.000277778 5 6 -0.000008871 -0.000002259 0.000006310 6 1 -0.000003744 -0.000004541 -0.000001151 7 1 0.000000040 0.000001975 0.000006817 8 1 -0.000006584 -0.000002769 0.000004575 9 1 -0.000001794 -0.000000972 -0.000002228 10 1 -0.000000963 0.000000717 -0.000001855 11 1 -0.000000794 0.000000437 -0.000004377 12 1 -0.000005661 -0.000002113 -0.000003912 13 1 -0.000000583 0.000004933 -0.000000351 14 1 -0.000005865 0.000005699 0.000004287 ------------------------------------------------------------------- Cartesian Forces: Max 0.003135880 RMS 0.000905671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003047150 RMS 0.000622513 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 63 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.23D-06 DEPred=-1.22D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-02 DXNew= 1.0163D+00 4.3780D-02 Trust test= 1.00D+00 RLast= 1.46D-02 DXMaxT set to 6.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00258 0.00318 0.01340 0.03922 0.04183 Eigenvalues --- 0.04313 0.04540 0.04612 0.04700 0.04900 Eigenvalues --- 0.04976 0.11096 0.12006 0.12194 0.12979 Eigenvalues --- 0.13239 0.13955 0.14568 0.15107 0.16844 Eigenvalues --- 0.17600 0.18549 0.23716 0.28163 0.28492 Eigenvalues --- 0.32101 0.33330 0.33522 0.33722 0.33989 Eigenvalues --- 0.34048 0.34391 0.34699 0.34988 0.35155 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.95641043D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95226 0.04774 Iteration 1 RMS(Cart)= 0.00016761 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90461 0.00000 -0.00001 0.00003 0.00002 2.90463 R2 2.06420 0.00000 0.00000 0.00001 0.00001 2.06420 R3 2.06632 -0.00000 0.00001 -0.00003 -0.00002 2.06630 R4 2.06657 0.00000 -0.00000 0.00001 0.00001 2.06658 R5 2.92188 0.00000 0.00001 -0.00002 -0.00002 2.92187 R6 2.89537 0.00001 -0.00001 0.00003 0.00002 2.89540 R7 2.06851 -0.00000 -0.00001 0.00001 0.00000 2.06851 R8 3.76828 -0.00001 0.00001 -0.00005 -0.00004 3.76825 R9 2.05165 0.00000 -0.00000 0.00001 0.00001 2.05165 R10 2.05321 -0.00001 0.00001 -0.00004 -0.00003 2.05318 R11 2.06492 0.00000 -0.00000 0.00001 0.00001 2.06493 R12 2.06442 -0.00000 0.00000 -0.00001 -0.00001 2.06442 R13 2.05907 -0.00000 0.00000 -0.00001 -0.00001 2.05907 A1 1.93297 0.00001 -0.00000 0.00003 0.00003 1.93299 A2 1.95362 -0.00001 0.00002 -0.00005 -0.00003 1.95359 A3 1.92752 -0.00000 0.00002 -0.00006 -0.00004 1.92748 A4 1.87877 0.00000 -0.00002 0.00006 0.00004 1.87882 A5 1.88484 -0.00000 0.00001 -0.00006 -0.00005 1.88478 A6 1.88372 0.00001 -0.00002 0.00007 0.00005 1.88377 A7 1.88861 -0.00034 -0.00001 -0.00002 -0.00003 1.88858 A8 1.91505 0.00120 -0.00003 -0.00000 -0.00003 1.91502 A9 1.89319 -0.00094 0.00004 -0.00010 -0.00006 1.89313 A10 2.02354 -0.00005 -0.00002 0.00012 0.00010 2.02364 A11 1.86698 -0.00000 0.00003 0.00001 0.00004 1.86702 A12 1.87244 0.00002 -0.00000 -0.00003 -0.00003 1.87241 A13 2.05018 -0.00001 0.00005 -0.00009 -0.00003 2.05015 A14 1.95696 -0.00063 0.00003 -0.00006 -0.00003 1.95693 A15 1.94240 0.00064 -0.00005 0.00005 -0.00000 1.94240 A16 1.81601 -0.00102 0.00007 -0.00006 0.00001 1.81602 A17 1.78421 0.00108 -0.00009 0.00011 0.00002 1.78423 A18 1.90052 0.00001 -0.00002 0.00006 0.00004 1.90056 A19 1.91009 -0.00000 0.00001 -0.00004 -0.00003 1.91006 A20 1.94453 -0.00000 0.00001 -0.00001 0.00000 1.94454 A21 1.95370 -0.00000 0.00000 -0.00001 -0.00001 1.95369 A22 1.88460 -0.00000 0.00001 -0.00001 -0.00001 1.88459 A23 1.88763 0.00000 -0.00000 0.00001 0.00001 1.88764 A24 1.88109 0.00000 -0.00003 0.00006 0.00003 1.88112 D1 -3.02667 0.00040 0.00012 0.00025 0.00037 -3.02630 D2 1.03326 -0.00013 0.00017 0.00011 0.00028 1.03354 D3 -1.00712 -0.00028 0.00017 0.00020 0.00037 -1.00675 D4 -0.92993 0.00040 0.00010 0.00032 0.00042 -0.92951 D5 3.13000 -0.00012 0.00015 0.00018 0.00033 3.13033 D6 1.08962 -0.00027 0.00015 0.00027 0.00042 1.09004 D7 1.16936 0.00040 0.00010 0.00034 0.00044 1.16980 D8 -1.05390 -0.00012 0.00015 0.00021 0.00036 -1.05354 D9 -3.09428 -0.00027 0.00014 0.00030 0.00044 -3.09384 D10 -2.38761 -0.00305 0.00000 0.00000 -0.00000 -2.38761 D11 1.79342 -0.00110 -0.00017 0.00019 0.00003 1.79345 D12 -0.34019 -0.00112 -0.00013 0.00012 -0.00000 -0.34019 D13 -0.22831 -0.00176 -0.00006 0.00007 0.00001 -0.22830 D14 -2.33046 0.00018 -0.00023 0.00026 0.00004 -2.33043 D15 1.81911 0.00016 -0.00019 0.00020 0.00001 1.81912 D16 1.85901 -0.00177 -0.00006 0.00012 0.00006 1.85907 D17 -0.24315 0.00017 -0.00022 0.00031 0.00009 -0.24306 D18 -2.37676 0.00015 -0.00018 0.00024 0.00006 -2.37670 D19 -0.98820 0.00032 0.00004 0.00012 0.00016 -0.98804 D20 1.09472 0.00032 0.00006 0.00007 0.00013 1.09485 D21 -3.08069 0.00032 0.00004 0.00013 0.00017 -3.08052 D22 -3.13367 -0.00017 0.00010 0.00005 0.00015 -3.13352 D23 -1.05076 -0.00017 0.00012 0.00001 0.00012 -1.05064 D24 1.05702 -0.00017 0.00009 0.00007 0.00016 1.05718 D25 1.06517 -0.00015 0.00007 -0.00002 0.00006 1.06522 D26 -3.13511 -0.00015 0.00010 -0.00006 0.00003 -3.13508 D27 -1.02733 -0.00015 0.00007 -0.00000 0.00007 -1.02726 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000686 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-2.786400D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5371 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0923 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0936 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5462 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5322 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0946 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9941 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0857 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0865 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0927 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0924 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0896 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.7508 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.9343 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.4386 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.6459 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.9932 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9292 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.2095 -DE/DX = -0.0003 ! ! A8 A(1,2,5) 109.7242 -DE/DX = 0.0012 ! ! A9 A(1,2,12) 108.4719 -DE/DX = -0.0009 ! ! A10 A(3,2,5) 115.9403 -DE/DX = 0.0 ! ! A11 A(3,2,12) 106.9702 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.2827 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.4669 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.1256 -DE/DX = -0.0006 ! ! A15 A(2,3,14) 111.2913 -DE/DX = 0.0006 ! ! A16 A(4,3,13) 104.0496 -DE/DX = -0.001 ! ! A17 A(4,3,14) 102.228 -DE/DX = 0.0011 ! ! A18 A(13,3,14) 108.8917 -DE/DX = 0.0 ! ! A19 A(2,5,9) 109.4402 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.4135 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.9386 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.9794 -DE/DX = 0.0 ! ! A23 A(9,5,11) 108.1535 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.7787 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -173.4154 -DE/DX = 0.0004 ! ! D2 D(6,1,2,5) 59.2015 -DE/DX = -0.0001 ! ! D3 D(6,1,2,12) -57.7036 -DE/DX = -0.0003 ! ! D4 D(7,1,2,3) -53.281 -DE/DX = 0.0004 ! ! D5 D(7,1,2,5) 179.3358 -DE/DX = -0.0001 ! ! D6 D(7,1,2,12) 62.4308 -DE/DX = -0.0003 ! ! D7 D(8,1,2,3) 66.9991 -DE/DX = 0.0004 ! ! D8 D(8,1,2,5) -60.384 -DE/DX = -0.0001 ! ! D9 D(8,1,2,12) -177.2891 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) -136.7998 -DE/DX = -0.003 ! ! D11 D(1,2,3,13) 102.7556 -DE/DX = -0.0011 ! ! D12 D(1,2,3,14) -19.4914 -DE/DX = -0.0011 ! ! D13 D(5,2,3,4) -13.0812 -DE/DX = -0.0018 ! ! D14 D(5,2,3,13) -133.5258 -DE/DX = 0.0002 ! ! D15 D(5,2,3,14) 104.2272 -DE/DX = 0.0002 ! ! D16 D(12,2,3,4) 106.5132 -DE/DX = -0.0018 ! ! D17 D(12,2,3,13) -13.9315 -DE/DX = 0.0002 ! ! D18 D(12,2,3,14) -136.1784 -DE/DX = 0.0002 ! ! D19 D(1,2,5,9) -56.6195 -DE/DX = 0.0003 ! ! D20 D(1,2,5,10) 62.7226 -DE/DX = 0.0003 ! ! D21 D(1,2,5,11) -176.5106 -DE/DX = 0.0003 ! ! D22 D(3,2,5,9) -179.5463 -DE/DX = -0.0002 ! ! D23 D(3,2,5,10) -60.2042 -DE/DX = -0.0002 ! ! D24 D(3,2,5,11) 60.5626 -DE/DX = -0.0002 ! ! D25 D(12,2,5,9) 61.0295 -DE/DX = -0.0001 ! ! D26 D(12,2,5,10) -179.6284 -DE/DX = -0.0001 ! ! D27 D(12,2,5,11) -58.8616 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00782896 RMS(Int)= 0.00621169 Iteration 2 RMS(Cart)= 0.00007263 RMS(Int)= 0.00621146 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00621146 Iteration 1 RMS(Cart)= 0.00489739 RMS(Int)= 0.00388544 Iteration 2 RMS(Cart)= 0.00306336 RMS(Int)= 0.00431649 Iteration 3 RMS(Cart)= 0.00191591 RMS(Int)= 0.00494357 Iteration 4 RMS(Cart)= 0.00119816 RMS(Int)= 0.00542925 Iteration 5 RMS(Cart)= 0.00074926 RMS(Int)= 0.00575996 Iteration 6 RMS(Cart)= 0.00046853 RMS(Int)= 0.00597547 Iteration 7 RMS(Cart)= 0.00029297 RMS(Int)= 0.00611325 Iteration 8 RMS(Cart)= 0.00018320 RMS(Int)= 0.00620049 Iteration 9 RMS(Cart)= 0.00011455 RMS(Int)= 0.00625546 Iteration 10 RMS(Cart)= 0.00007163 RMS(Int)= 0.00628999 Iteration 11 RMS(Cart)= 0.00004479 RMS(Int)= 0.00631163 Iteration 12 RMS(Cart)= 0.00002801 RMS(Int)= 0.00632519 Iteration 13 RMS(Cart)= 0.00001751 RMS(Int)= 0.00633368 Iteration 14 RMS(Cart)= 0.00001095 RMS(Int)= 0.00633899 Iteration 15 RMS(Cart)= 0.00000685 RMS(Int)= 0.00634231 Iteration 16 RMS(Cart)= 0.00000428 RMS(Int)= 0.00634439 Iteration 17 RMS(Cart)= 0.00000268 RMS(Int)= 0.00634569 Iteration 18 RMS(Cart)= 0.00000167 RMS(Int)= 0.00634650 Iteration 19 RMS(Cart)= 0.00000105 RMS(Int)= 0.00634701 Iteration 20 RMS(Cart)= 0.00000065 RMS(Int)= 0.00634733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100706 -0.772279 -0.015498 2 6 0 0.114734 0.103912 1.228897 3 6 0 1.606119 0.031785 1.630474 4 35 0 2.027210 -0.276762 3.555126 5 6 0 -0.891462 -0.327241 2.300933 6 1 0 -1.119254 -0.662468 -0.394573 7 1 0 0.584717 -0.507321 -0.825205 8 1 0 0.057249 -1.826680 0.227905 9 1 0 -1.905395 -0.245824 1.901759 10 1 0 -0.730890 -1.364270 2.604617 11 1 0 -0.826994 0.294600 3.193356 12 1 0 -0.099876 1.148831 0.983426 13 1 0 2.160329 0.924309 1.356635 14 1 0 2.082328 -0.831685 1.174261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537089 0.000000 3 C 2.503796 1.546187 0.000000 4 Br 4.186039 3.035427 1.994193 0.000000 5 C 2.487811 1.532183 2.610809 3.177136 0.000000 6 H 1.092335 2.178467 3.465611 5.064496 2.725806 7 H 1.093450 2.194043 2.713717 4.617493 3.461831 8 H 1.093598 2.175426 2.796443 4.165741 2.728702 9 H 2.685131 2.157772 3.532901 4.266141 1.092717 10 H 2.759092 2.182485 2.891286 3.113399 1.092445 11 H 3.458680 2.186850 2.903740 2.933225 1.089615 12 H 2.165298 1.094610 2.139365 3.629112 2.131015 13 H 3.142204 2.207675 1.085696 2.508716 3.430963 14 H 2.486904 2.179392 1.086502 2.445301 3.219826 6 7 8 9 10 6 H 0.000000 7 H 1.764378 0.000000 8 H 1.768340 1.768607 0.000000 9 H 2.462671 3.702076 3.025370 0.000000 10 H 3.104592 3.772116 2.546320 1.767596 0.000000 11 H 3.724866 4.334148 3.751748 1.767267 1.762867 12 H 2.493755 2.546106 3.073950 2.459328 3.056487 13 H 4.042308 3.048368 3.642104 4.265734 3.892839 14 H 3.569313 2.519110 2.446743 4.095658 3.200587 11 12 13 14 11 H 0.000000 12 H 2.478347 0.000000 13 H 3.562888 2.301787 0.000000 14 H 3.716102 2.953113 1.767162 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0857741 1.4469439 1.2831059 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.6483658025 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.68D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000624 0.023606 -0.001618 Rot= 0.999976 -0.005508 -0.000308 0.004191 Ang= -0.79 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04129689 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002126069 0.004293879 -0.003717088 2 6 -0.002225534 -0.003278710 0.003850188 3 6 -0.000087432 -0.007645288 -0.001955486 4 35 0.000135245 0.003954249 0.000813863 5 6 0.000148317 0.001479272 0.002116357 6 1 0.000100078 0.000034540 0.000037425 7 1 -0.000040214 -0.000235283 -0.000334799 8 1 0.000081002 0.000273131 0.000257474 9 1 0.000117662 0.000109362 0.000011321 10 1 0.000046509 0.000182665 -0.000086573 11 1 -0.000230426 -0.000058654 0.000356804 12 1 -0.000281314 -0.000597756 -0.001394362 13 1 -0.000518076 0.000551910 0.001339083 14 1 0.000628116 0.000936684 -0.001294205 ------------------------------------------------------------------- Cartesian Forces: Max 0.007645288 RMS 0.001957068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005716535 RMS 0.001310490 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 64 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00258 0.00318 0.01336 0.03916 0.04190 Eigenvalues --- 0.04319 0.04542 0.04613 0.04700 0.04893 Eigenvalues --- 0.04975 0.11104 0.11999 0.12202 0.12979 Eigenvalues --- 0.13252 0.13958 0.14570 0.15109 0.16831 Eigenvalues --- 0.17604 0.18537 0.23721 0.28149 0.28493 Eigenvalues --- 0.32090 0.33330 0.33523 0.33721 0.33987 Eigenvalues --- 0.34046 0.34391 0.34700 0.34986 0.35155 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.46934578D-04 EMin= 2.58400644D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02493135 RMS(Int)= 0.00056672 Iteration 2 RMS(Cart)= 0.00056220 RMS(Int)= 0.00008706 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00008706 Iteration 1 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000270 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90468 0.00023 0.00000 -0.00068 -0.00068 2.90399 R2 2.06421 -0.00010 0.00000 0.00013 0.00013 2.06435 R3 2.06632 0.00017 0.00000 -0.00038 -0.00038 2.06594 R4 2.06660 -0.00019 0.00000 0.00030 0.00030 2.06690 R5 2.92187 -0.00003 0.00000 0.00331 0.00331 2.92518 R6 2.89541 0.00114 0.00000 0.00019 0.00019 2.89560 R7 2.06851 -0.00020 0.00000 0.00019 0.00019 2.06870 R8 3.76848 0.00020 0.00000 -0.00044 -0.00044 3.76804 R9 2.05167 -0.00015 0.00000 -0.00009 -0.00009 2.05158 R10 2.05319 0.00007 0.00000 -0.00063 -0.00063 2.05257 R11 2.06493 -0.00011 0.00000 0.00006 0.00006 2.06499 R12 2.06442 -0.00019 0.00000 -0.00045 -0.00045 2.06397 R13 2.05907 0.00025 0.00000 0.00017 0.00017 2.05925 A1 1.93300 -0.00006 0.00000 0.00080 0.00080 1.93381 A2 1.95359 0.00065 0.00000 -0.00114 -0.00114 1.95245 A3 1.92748 -0.00058 0.00000 0.00002 0.00002 1.92750 A4 1.87881 -0.00020 0.00000 0.00070 0.00070 1.87951 A5 1.88477 0.00022 0.00000 -0.00090 -0.00090 1.88387 A6 1.88379 -0.00004 0.00000 0.00052 0.00052 1.88431 A7 1.89533 -0.00165 0.00000 -0.00254 -0.00281 1.89252 A8 1.89019 0.00444 0.00000 0.02690 0.02691 1.91710 A9 1.91253 -0.00227 0.00000 -0.02231 -0.02233 1.89020 A10 2.02482 -0.00125 0.00000 0.00258 0.00243 2.02725 A11 1.86699 0.00100 0.00000 -0.00437 -0.00448 1.86251 A12 1.87211 -0.00048 0.00000 -0.00283 -0.00265 1.86946 A13 2.05054 0.00016 0.00000 0.00109 0.00082 2.05136 A14 1.96982 -0.00155 0.00000 -0.01307 -0.01317 1.95664 A15 1.92920 0.00160 0.00000 0.01472 0.01462 1.94382 A16 1.83675 -0.00196 0.00000 -0.02336 -0.02361 1.81315 A17 1.76169 0.00209 0.00000 0.02350 0.02326 1.78495 A18 1.90042 -0.00007 0.00000 -0.00035 -0.00026 1.90015 A19 1.91006 -0.00017 0.00000 -0.00091 -0.00091 1.90915 A20 1.94454 -0.00019 0.00000 0.00045 0.00045 1.94499 A21 1.95369 0.00055 0.00000 -0.00005 -0.00005 1.95364 A22 1.88459 0.00012 0.00000 0.00039 0.00039 1.88498 A23 1.88764 -0.00017 0.00000 -0.00013 -0.00013 1.88751 A24 1.88113 -0.00016 0.00000 0.00027 0.00027 1.88140 D1 -3.03459 0.00034 0.00000 0.00821 0.00820 -3.02639 D2 1.03598 0.00003 0.00000 -0.01126 -0.01135 1.02463 D3 -1.00091 -0.00065 0.00000 -0.01081 -0.01070 -1.01161 D4 -0.93781 0.00048 0.00000 0.00889 0.00888 -0.92893 D5 3.13277 0.00018 0.00000 -0.01058 -0.01067 3.12209 D6 1.09587 -0.00051 0.00000 -0.01013 -0.01002 1.08585 D7 1.16151 0.00047 0.00000 0.00881 0.00879 1.17031 D8 -1.05110 0.00017 0.00000 -0.01067 -0.01076 -1.06186 D9 -3.08799 -0.00052 0.00000 -0.01021 -0.01011 -3.09810 D10 -2.32478 -0.00572 0.00000 0.00000 0.00001 -2.32478 D11 1.81608 -0.00171 0.00000 0.04350 0.04344 1.85952 D12 -0.31692 -0.00169 0.00000 0.04240 0.04250 -0.27442 D13 -0.19206 -0.00205 0.00000 0.03524 0.03519 -0.15687 D14 -2.33438 0.00196 0.00000 0.07874 0.07862 -2.25576 D15 1.81581 0.00198 0.00000 0.07764 0.07768 1.89349 D16 1.89565 -0.00271 0.00000 0.03003 0.03003 1.92569 D17 -0.24667 0.00129 0.00000 0.07353 0.07347 -0.17320 D18 -2.37967 0.00132 0.00000 0.07243 0.07253 -2.30714 D19 -0.99457 0.00036 0.00000 0.00170 0.00173 -0.99283 D20 1.08832 0.00029 0.00000 0.00188 0.00192 1.09023 D21 -3.08705 0.00033 0.00000 0.00250 0.00254 -3.08451 D22 -3.13001 -0.00009 0.00000 -0.01794 -0.01801 3.13517 D23 -1.04712 -0.00016 0.00000 -0.01776 -0.01783 -1.06496 D24 1.06070 -0.00012 0.00000 -0.01714 -0.01721 1.04349 D25 1.06825 -0.00023 0.00000 -0.01190 -0.01186 1.05639 D26 -3.13205 -0.00030 0.00000 -0.01171 -0.01168 3.13945 D27 -1.02423 -0.00026 0.00000 -0.01109 -0.01106 -1.03529 Item Value Threshold Converged? Maximum Force 0.002187 0.000450 NO RMS Force 0.000600 0.000300 NO Maximum Displacement 0.076278 0.001800 NO RMS Displacement 0.024893 0.001200 NO Predicted change in Energy=-2.828054D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096362 -0.780708 -0.022566 2 6 0 0.110190 0.085489 1.229859 3 6 0 1.604380 0.020500 1.628958 4 35 0 2.032285 -0.303869 3.549262 5 6 0 -0.896241 -0.317510 2.312720 6 1 0 -1.113021 -0.670818 -0.406856 7 1 0 0.593546 -0.507014 -0.825256 8 1 0 0.062346 -1.836911 0.213120 9 1 0 -1.910781 -0.225294 1.917372 10 1 0 -0.749818 -1.352785 2.628435 11 1 0 -0.817788 0.314583 3.196894 12 1 0 -0.100216 1.126898 0.966079 13 1 0 2.129685 0.941851 1.397000 14 1 0 2.109905 -0.805504 1.137094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536727 0.000000 3 C 2.502397 1.547936 0.000000 4 Br 4.185268 3.037380 1.993962 0.000000 5 C 2.511558 1.532286 2.614362 3.178913 0.000000 6 H 1.092406 2.178780 3.465073 5.067393 2.750984 7 H 1.093249 2.192759 2.706146 4.609517 3.478832 8 H 1.093755 2.175240 2.798650 4.166620 2.763293 9 H 2.713663 2.157217 3.535528 4.268139 1.092747 10 H 2.789639 2.182718 2.902949 3.112594 1.092204 11 H 3.476355 2.186973 2.900311 2.937612 1.089706 12 H 2.148580 1.094708 2.137563 3.642457 2.129182 13 H 3.152406 2.199920 1.085651 2.488681 3.403051 14 H 2.492597 2.191194 1.086171 2.464998 3.264529 6 7 8 9 10 6 H 0.000000 7 H 1.764727 0.000000 8 H 1.767945 1.768905 0.000000 9 H 2.497389 3.724652 3.065129 0.000000 10 H 3.132090 3.801045 2.593788 1.767678 0.000000 11 H 3.747691 4.341034 3.782389 1.767279 1.762918 12 H 2.478408 2.521875 3.062277 2.451842 3.055199 13 H 4.045953 3.065510 3.660189 4.237732 3.882437 14 H 3.576196 2.497851 2.471847 4.136592 3.271334 11 12 13 14 11 H 0.000000 12 H 2.480182 0.000000 13 H 3.510082 2.278682 0.000000 14 H 3.750834 2.940758 1.766689 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0175867 1.4479502 1.2818726 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.4289140040 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.72D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.002413 -0.003348 0.000919 Rot= 0.999995 -0.001638 -0.000987 0.002653 Ang= -0.37 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04158060 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000369617 0.001782376 -0.001264656 2 6 -0.000682440 -0.001480350 0.001875662 3 6 0.000016265 -0.002378746 -0.000903423 4 35 -0.000060013 0.001904733 0.000402116 5 6 0.000141744 0.000103907 -0.000014482 6 1 0.000031460 0.000034469 0.000005778 7 1 -0.000004669 -0.000012563 -0.000070392 8 1 0.000064196 0.000029387 -0.000063794 9 1 0.000020674 0.000018188 0.000026715 10 1 0.000010363 -0.000005937 0.000011574 11 1 0.000005042 0.000002621 0.000057089 12 1 0.000090467 0.000020754 -0.000019792 13 1 -0.000037681 0.000002802 0.000069568 14 1 0.000034976 -0.000021641 -0.000111961 ------------------------------------------------------------------- Cartesian Forces: Max 0.002378746 RMS 0.000714448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002442798 RMS 0.000503679 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 64 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.84D-04 DEPred=-2.83D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 1.0163D+00 5.5093D-01 Trust test= 1.00D+00 RLast= 1.84D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00257 0.00318 0.01341 0.03926 0.04180 Eigenvalues --- 0.04309 0.04547 0.04614 0.04702 0.04894 Eigenvalues --- 0.04972 0.11094 0.11977 0.12159 0.12988 Eigenvalues --- 0.13281 0.13958 0.14567 0.15112 0.16850 Eigenvalues --- 0.17497 0.18595 0.23718 0.28218 0.28441 Eigenvalues --- 0.32115 0.33330 0.33520 0.33720 0.33992 Eigenvalues --- 0.34045 0.34385 0.34695 0.34935 0.35152 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.40124734D-06 EMin= 2.57484753D-03 Quartic linear search produced a step of 0.04357. Iteration 1 RMS(Cart)= 0.00295494 RMS(Int)= 0.00000736 Iteration 2 RMS(Cart)= 0.00000652 RMS(Int)= 0.00000398 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000398 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90399 0.00004 -0.00003 -0.00013 -0.00016 2.90383 R2 2.06435 -0.00003 0.00001 -0.00008 -0.00008 2.06427 R3 2.06594 0.00005 -0.00002 0.00018 0.00017 2.06611 R4 2.06690 -0.00003 0.00001 -0.00010 -0.00009 2.06681 R5 2.92518 -0.00016 0.00014 -0.00028 -0.00014 2.92504 R6 2.89560 -0.00009 0.00001 -0.00045 -0.00044 2.89516 R7 2.06870 0.00001 0.00001 0.00007 0.00007 2.06877 R8 3.76804 0.00006 -0.00002 0.00048 0.00046 3.76850 R9 2.05158 -0.00003 -0.00000 -0.00006 -0.00007 2.05152 R10 2.05257 0.00008 -0.00003 0.00025 0.00023 2.05279 R11 2.06499 -0.00003 0.00000 -0.00007 -0.00006 2.06493 R12 2.06397 0.00001 -0.00002 0.00010 0.00008 2.06404 R13 2.05925 0.00005 0.00001 0.00007 0.00008 2.05933 A1 1.93381 -0.00005 0.00004 -0.00035 -0.00032 1.93349 A2 1.95245 0.00006 -0.00005 0.00003 -0.00002 1.95243 A3 1.92750 0.00006 0.00000 0.00088 0.00088 1.92838 A4 1.87951 -0.00003 0.00003 -0.00046 -0.00043 1.87908 A5 1.88387 0.00002 -0.00004 0.00045 0.00041 1.88428 A6 1.88431 -0.00007 0.00002 -0.00056 -0.00054 1.88377 A7 1.89252 -0.00014 -0.00012 0.00105 0.00091 1.89344 A8 1.91710 0.00107 0.00117 0.00034 0.00151 1.91862 A9 1.89020 -0.00081 -0.00097 0.00026 -0.00071 1.88949 A10 2.02725 -0.00029 0.00011 -0.00098 -0.00089 2.02636 A11 1.86251 0.00000 -0.00020 -0.00098 -0.00118 1.86134 A12 1.86946 0.00007 -0.00012 0.00032 0.00022 1.86968 A13 2.05136 -0.00019 0.00004 -0.00044 -0.00041 2.05095 A14 1.95664 -0.00048 -0.00057 0.00021 -0.00037 1.95628 A15 1.94382 0.00052 0.00064 -0.00007 0.00056 1.94438 A16 1.81315 -0.00076 -0.00103 -0.00021 -0.00125 1.81189 A17 1.78495 0.00096 0.00101 0.00041 0.00141 1.78637 A18 1.90015 0.00001 -0.00001 0.00013 0.00012 1.90027 A19 1.90915 0.00002 -0.00004 0.00038 0.00034 1.90949 A20 1.94499 -0.00001 0.00002 -0.00003 -0.00001 1.94498 A21 1.95364 0.00002 -0.00000 0.00006 0.00006 1.95370 A22 1.88498 0.00001 0.00002 0.00002 0.00003 1.88501 A23 1.88751 -0.00002 -0.00001 -0.00012 -0.00012 1.88739 A24 1.88140 -0.00002 0.00001 -0.00032 -0.00031 1.88109 D1 -3.02639 0.00027 0.00036 -0.00530 -0.00494 -3.03133 D2 1.02463 -0.00002 -0.00049 -0.00504 -0.00554 1.01909 D3 -1.01161 -0.00023 -0.00047 -0.00576 -0.00622 -1.01784 D4 -0.92893 0.00024 0.00039 -0.00611 -0.00572 -0.93465 D5 3.12209 -0.00005 -0.00046 -0.00584 -0.00631 3.11578 D6 1.08585 -0.00026 -0.00044 -0.00657 -0.00700 1.07885 D7 1.17031 0.00023 0.00038 -0.00620 -0.00582 1.16449 D8 -1.06186 -0.00005 -0.00047 -0.00594 -0.00641 -1.06827 D9 -3.09810 -0.00026 -0.00044 -0.00666 -0.00710 -3.10520 D10 -2.32478 -0.00244 0.00000 0.00000 -0.00000 -2.32478 D11 1.85952 -0.00085 0.00189 0.00045 0.00234 1.86187 D12 -0.27442 -0.00089 0.00185 0.00018 0.00204 -0.27238 D13 -0.15687 -0.00134 0.00153 0.00059 0.00212 -0.15475 D14 -2.25576 0.00025 0.00343 0.00104 0.00446 -2.25129 D15 1.89349 0.00021 0.00338 0.00077 0.00416 1.89765 D16 1.92569 -0.00143 0.00131 -0.00032 0.00099 1.92668 D17 -0.17320 0.00016 0.00320 0.00013 0.00333 -0.16987 D18 -2.30714 0.00012 0.00316 -0.00014 0.00303 -2.30411 D19 -0.99283 0.00027 0.00008 -0.00198 -0.00190 -0.99473 D20 1.09023 0.00028 0.00008 -0.00173 -0.00165 1.08858 D21 -3.08451 0.00026 0.00011 -0.00212 -0.00201 -3.08652 D22 3.13517 -0.00021 -0.00078 -0.00293 -0.00372 3.13145 D23 -1.06496 -0.00020 -0.00078 -0.00268 -0.00346 -1.06842 D24 1.04349 -0.00022 -0.00075 -0.00307 -0.00382 1.03967 D25 1.05639 -0.00008 -0.00052 -0.00130 -0.00182 1.05457 D26 3.13945 -0.00007 -0.00051 -0.00106 -0.00157 3.13789 D27 -1.03529 -0.00009 -0.00048 -0.00145 -0.00193 -1.03721 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.009935 0.001800 NO RMS Displacement 0.002955 0.001200 NO Predicted change in Energy=-1.693944D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096404 -0.781662 -0.023296 2 6 0 0.110228 0.084246 1.229210 3 6 0 1.604038 0.019696 1.629517 4 35 0 2.029705 -0.304578 3.550587 5 6 0 -0.895927 -0.316425 2.312860 6 1 0 -1.114538 -0.675093 -0.404492 7 1 0 0.589836 -0.504151 -0.827936 8 1 0 0.067603 -1.837545 0.209970 9 1 0 -1.910755 -0.221542 1.918979 10 1 0 -0.751689 -1.352145 2.628260 11 1 0 -0.814836 0.315087 3.197263 12 1 0 -0.098789 1.125740 0.964492 13 1 0 2.128380 0.942156 1.399967 14 1 0 2.111256 -0.804876 1.136731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536641 0.000000 3 C 2.503092 1.547864 0.000000 4 Br 4.185760 3.037165 1.994206 0.000000 5 C 2.512630 1.532052 2.613380 3.176701 0.000000 6 H 1.092366 2.178446 3.465628 5.066181 2.749624 7 H 1.093336 2.192734 2.709630 4.613514 3.479559 8 H 1.093709 2.175764 2.797336 4.166480 2.768455 9 H 2.716254 2.157234 3.534933 4.265708 1.092713 10 H 2.790269 2.182536 2.903254 3.111950 1.092245 11 H 3.477212 2.186839 2.897591 2.932616 1.089749 12 H 2.148002 1.094747 2.136636 3.642003 2.129170 13 H 3.153869 2.199570 1.085616 2.487821 3.400563 14 H 2.493986 2.191622 1.086290 2.466505 3.265733 6 7 8 9 10 6 H 0.000000 7 H 1.764488 0.000000 8 H 1.768139 1.768592 0.000000 9 H 2.497636 3.725367 3.073447 0.000000 10 H 3.128521 3.803166 2.599034 1.767704 0.000000 11 H 3.747388 4.341254 3.786350 1.767207 1.762786 12 H 2.479690 2.518639 3.062360 2.451415 3.055211 13 H 4.048220 3.069604 3.659185 4.235349 3.881664 14 H 3.577423 2.503012 2.470184 4.138691 3.274235 11 12 13 14 11 H 0.000000 12 H 2.480957 0.000000 13 H 3.505141 2.276757 0.000000 14 H 3.749950 2.939599 1.766835 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0188198 1.4482487 1.2821293 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.4524421651 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.72D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000886 -0.000946 -0.000364 Rot= 1.000000 0.000086 0.000340 0.000185 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04158223 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000415457 0.001764618 -0.001286204 2 6 -0.000557715 -0.001274975 0.001872585 3 6 0.000128606 -0.002289195 -0.000900910 4 35 0.000004254 0.001798766 0.000311961 5 6 -0.000001550 0.000001725 -0.000006151 6 1 0.000001679 0.000005520 -0.000000298 7 1 0.000005860 -0.000004055 0.000002654 8 1 -0.000000972 0.000002772 0.000004217 9 1 -0.000000083 0.000002585 -0.000001930 10 1 -0.000000677 0.000003748 -0.000001421 11 1 0.000001770 0.000002620 -0.000002126 12 1 -0.000004939 0.000004361 0.000005258 13 1 -0.000002899 -0.000012488 0.000002003 14 1 0.000011210 -0.000006003 0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.002289195 RMS 0.000686365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002285822 RMS 0.000467171 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 64 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.63D-06 DEPred=-1.69D-06 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 1.0163D+00 6.6139D-02 Trust test= 9.60D-01 RLast= 2.20D-02 DXMaxT set to 6.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00268 0.00328 0.01288 0.03917 0.04187 Eigenvalues --- 0.04306 0.04535 0.04613 0.04690 0.04900 Eigenvalues --- 0.04977 0.11078 0.11998 0.12168 0.12985 Eigenvalues --- 0.13289 0.13959 0.14566 0.15111 0.16850 Eigenvalues --- 0.17464 0.18604 0.23744 0.28193 0.28583 Eigenvalues --- 0.32220 0.33330 0.33527 0.33743 0.33999 Eigenvalues --- 0.34038 0.34367 0.34692 0.34941 0.35220 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.01259789D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90786 0.09214 Iteration 1 RMS(Cart)= 0.00036375 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90383 -0.00001 0.00002 -0.00006 -0.00005 2.90378 R2 2.06427 -0.00000 0.00001 -0.00001 -0.00000 2.06427 R3 2.06611 0.00000 -0.00002 0.00002 0.00000 2.06611 R4 2.06681 -0.00000 0.00001 -0.00001 -0.00000 2.06681 R5 2.92504 0.00001 0.00001 -0.00002 -0.00001 2.92503 R6 2.89516 -0.00001 0.00004 -0.00009 -0.00004 2.89511 R7 2.06877 0.00000 -0.00001 0.00003 0.00002 2.06879 R8 3.76850 0.00001 -0.00004 0.00011 0.00007 3.76857 R9 2.05152 -0.00001 0.00001 -0.00004 -0.00004 2.05148 R10 2.05279 0.00001 -0.00002 0.00005 0.00003 2.05282 R11 2.06493 0.00000 0.00001 -0.00000 0.00000 2.06493 R12 2.06404 -0.00000 -0.00001 -0.00001 -0.00001 2.06403 R13 2.05933 -0.00000 -0.00001 0.00001 0.00000 2.05933 A1 1.93349 -0.00000 0.00003 -0.00004 -0.00001 1.93348 A2 1.95243 0.00000 0.00000 -0.00000 0.00000 1.95243 A3 1.92838 -0.00001 -0.00008 0.00004 -0.00004 1.92834 A4 1.87908 0.00000 0.00004 -0.00001 0.00003 1.87911 A5 1.88428 0.00000 -0.00004 0.00008 0.00004 1.88432 A6 1.88377 0.00000 0.00005 -0.00006 -0.00001 1.88375 A7 1.89344 -0.00025 -0.00008 0.00012 0.00004 1.89348 A8 1.91862 0.00090 -0.00014 0.00019 0.00005 1.91867 A9 1.88949 -0.00071 0.00007 -0.00007 -0.00001 1.88948 A10 2.02636 -0.00004 0.00008 0.00001 0.00009 2.02645 A11 1.86134 -0.00001 0.00011 -0.00019 -0.00008 1.86126 A12 1.86968 0.00001 -0.00002 -0.00010 -0.00011 1.86956 A13 2.05095 0.00001 0.00004 0.00001 0.00004 2.05099 A14 1.95628 -0.00047 0.00003 -0.00004 -0.00000 1.95627 A15 1.94438 0.00048 -0.00005 0.00014 0.00008 1.94447 A16 1.81189 -0.00078 0.00012 -0.00015 -0.00003 1.81186 A17 1.78637 0.00079 -0.00013 0.00007 -0.00006 1.78630 A18 1.90027 -0.00000 -0.00001 -0.00003 -0.00004 1.90023 A19 1.90949 -0.00000 -0.00003 0.00001 -0.00002 1.90947 A20 1.94498 0.00000 0.00000 0.00003 0.00003 1.94501 A21 1.95370 -0.00000 -0.00001 -0.00004 -0.00005 1.95365 A22 1.88501 0.00000 -0.00000 0.00002 0.00002 1.88503 A23 1.88739 0.00000 0.00001 -0.00001 -0.00000 1.88738 A24 1.88109 0.00000 0.00003 -0.00001 0.00002 1.88111 D1 -3.03133 0.00031 0.00046 0.00052 0.00098 -3.03036 D2 1.01909 -0.00010 0.00051 0.00028 0.00079 1.01988 D3 -1.01784 -0.00020 0.00057 0.00033 0.00090 -1.01694 D4 -0.93465 0.00031 0.00053 0.00048 0.00100 -0.93364 D5 3.11578 -0.00010 0.00058 0.00023 0.00082 3.11659 D6 1.07885 -0.00020 0.00065 0.00028 0.00093 1.07978 D7 1.16449 0.00031 0.00054 0.00042 0.00096 1.16545 D8 -1.06827 -0.00010 0.00059 0.00018 0.00077 -1.06750 D9 -3.10520 -0.00021 0.00065 0.00023 0.00089 -3.10431 D10 -2.32478 -0.00229 0.00000 0.00000 -0.00000 -2.32478 D11 1.86187 -0.00083 -0.00022 0.00023 0.00002 1.86188 D12 -0.27238 -0.00084 -0.00019 0.00020 0.00001 -0.27237 D13 -0.15475 -0.00132 -0.00020 0.00037 0.00017 -0.15458 D14 -2.25129 0.00014 -0.00041 0.00060 0.00019 -2.25111 D15 1.89765 0.00013 -0.00038 0.00057 0.00018 1.89783 D16 1.92668 -0.00133 -0.00009 0.00012 0.00003 1.92670 D17 -0.16987 0.00012 -0.00031 0.00035 0.00004 -0.16983 D18 -2.30411 0.00012 -0.00028 0.00032 0.00004 -2.30407 D19 -0.99473 0.00024 0.00018 -0.00019 -0.00001 -0.99475 D20 1.08858 0.00024 0.00015 -0.00013 0.00002 1.08860 D21 -3.08652 0.00024 0.00019 -0.00015 0.00003 -3.08648 D22 3.13145 -0.00013 0.00034 -0.00053 -0.00018 3.13127 D23 -1.06842 -0.00013 0.00032 -0.00047 -0.00015 -1.06857 D24 1.03967 -0.00013 0.00035 -0.00049 -0.00013 1.03953 D25 1.05457 -0.00011 0.00017 -0.00023 -0.00006 1.05451 D26 3.13789 -0.00011 0.00014 -0.00017 -0.00003 3.13786 D27 -1.03721 -0.00011 0.00018 -0.00019 -0.00001 -1.03722 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001495 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-3.077553D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5366 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0924 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5479 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5321 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0947 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9942 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0856 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0863 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0927 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0922 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.7809 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.866 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.488 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.6633 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.9613 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9318 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.486 -DE/DX = -0.0003 ! ! A8 A(1,2,5) 109.9286 -DE/DX = 0.0009 ! ! A9 A(1,2,12) 108.2598 -DE/DX = -0.0007 ! ! A10 A(3,2,5) 116.1019 -DE/DX = 0.0 ! ! A11 A(3,2,12) 106.6467 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.1246 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.5107 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.0864 -DE/DX = -0.0005 ! ! A15 A(2,3,14) 111.4049 -DE/DX = 0.0005 ! ! A16 A(4,3,13) 103.8138 -DE/DX = -0.0008 ! ! A17 A(4,3,14) 102.3514 -DE/DX = 0.0008 ! ! A18 A(13,3,14) 108.8777 -DE/DX = 0.0 ! ! A19 A(2,5,9) 109.4058 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.4392 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.9386 -DE/DX = 0.0 ! ! A22 A(9,5,10) 108.0032 -DE/DX = 0.0 ! ! A23 A(9,5,11) 108.1393 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.7784 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -173.6826 -DE/DX = 0.0003 ! ! D2 D(6,1,2,5) 58.3897 -DE/DX = -0.0001 ! ! D3 D(6,1,2,12) -58.3178 -DE/DX = -0.0002 ! ! D4 D(7,1,2,3) -53.5513 -DE/DX = 0.0003 ! ! D5 D(7,1,2,5) 178.5209 -DE/DX = -0.0001 ! ! D6 D(7,1,2,12) 61.8134 -DE/DX = -0.0002 ! ! D7 D(8,1,2,3) 66.7204 -DE/DX = 0.0003 ! ! D8 D(8,1,2,5) -61.2074 -DE/DX = -0.0001 ! ! D9 D(8,1,2,12) -177.9149 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) -133.1998 -DE/DX = -0.0023 ! ! D11 D(1,2,3,13) 106.677 -DE/DX = -0.0008 ! ! D12 D(1,2,3,14) -15.6061 -DE/DX = -0.0008 ! ! D13 D(5,2,3,4) -8.8665 -DE/DX = -0.0013 ! ! D14 D(5,2,3,13) -128.9896 -DE/DX = 0.0001 ! ! D15 D(5,2,3,14) 108.7272 -DE/DX = 0.0001 ! ! D16 D(12,2,3,4) 110.3904 -DE/DX = -0.0013 ! ! D17 D(12,2,3,13) -9.7328 -DE/DX = 0.0001 ! ! D18 D(12,2,3,14) -132.0159 -DE/DX = 0.0001 ! ! D19 D(1,2,5,9) -56.994 -DE/DX = 0.0002 ! ! D20 D(1,2,5,10) 62.3713 -DE/DX = 0.0002 ! ! D21 D(1,2,5,11) -176.8443 -DE/DX = 0.0002 ! ! D22 D(3,2,5,9) 179.4189 -DE/DX = -0.0001 ! ! D23 D(3,2,5,10) -61.2158 -DE/DX = -0.0001 ! ! D24 D(3,2,5,11) 59.5686 -DE/DX = -0.0001 ! ! D25 D(12,2,5,9) 60.4223 -DE/DX = -0.0001 ! ! D26 D(12,2,5,10) 179.7877 -DE/DX = -0.0001 ! ! D27 D(12,2,5,11) -59.428 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00781213 RMS(Int)= 0.00621313 Iteration 2 RMS(Cart)= 0.00007213 RMS(Int)= 0.00621290 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00621290 Iteration 1 RMS(Cart)= 0.00488926 RMS(Int)= 0.00388794 Iteration 2 RMS(Cart)= 0.00305973 RMS(Int)= 0.00431914 Iteration 3 RMS(Cart)= 0.00191451 RMS(Int)= 0.00494678 Iteration 4 RMS(Cart)= 0.00119782 RMS(Int)= 0.00543315 Iteration 5 RMS(Cart)= 0.00074937 RMS(Int)= 0.00576448 Iteration 6 RMS(Cart)= 0.00046880 RMS(Int)= 0.00598049 Iteration 7 RMS(Cart)= 0.00029327 RMS(Int)= 0.00611865 Iteration 8 RMS(Cart)= 0.00018346 RMS(Int)= 0.00620618 Iteration 9 RMS(Cart)= 0.00011476 RMS(Int)= 0.00626135 Iteration 10 RMS(Cart)= 0.00007179 RMS(Int)= 0.00629601 Iteration 11 RMS(Cart)= 0.00004491 RMS(Int)= 0.00631776 Iteration 12 RMS(Cart)= 0.00002809 RMS(Int)= 0.00633139 Iteration 13 RMS(Cart)= 0.00001757 RMS(Int)= 0.00633992 Iteration 14 RMS(Cart)= 0.00001099 RMS(Int)= 0.00634526 Iteration 15 RMS(Cart)= 0.00000688 RMS(Int)= 0.00634860 Iteration 16 RMS(Cart)= 0.00000430 RMS(Int)= 0.00635070 Iteration 17 RMS(Cart)= 0.00000269 RMS(Int)= 0.00635200 Iteration 18 RMS(Cart)= 0.00000168 RMS(Int)= 0.00635282 Iteration 19 RMS(Cart)= 0.00000105 RMS(Int)= 0.00635334 Iteration 20 RMS(Cart)= 0.00000066 RMS(Int)= 0.00635366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099723 -0.788224 -0.011014 2 6 0 0.114882 0.099148 1.225019 3 6 0 1.607501 0.040373 1.630616 4 35 0 2.029330 -0.356348 3.539060 5 6 0 -0.894658 -0.313091 2.301130 6 1 0 -1.120506 -0.688753 -0.387013 7 1 0 0.580851 -0.524195 -0.824967 8 1 0 0.066585 -1.839860 0.239242 9 1 0 -1.907807 -0.224265 1.901539 10 1 0 -0.744577 -1.348879 2.613550 11 1 0 -0.823529 0.315718 3.188320 12 1 0 -0.098758 1.141029 0.965521 13 1 0 2.140315 0.960219 1.410328 14 1 0 2.108202 -0.783966 1.130783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536640 0.000000 3 C 2.509210 1.547861 0.000000 4 Br 4.162019 3.037659 1.994363 0.000000 5 C 2.490720 1.532034 2.614446 3.175539 0.000000 6 H 1.092368 2.178444 3.470514 5.044403 2.723645 7 H 1.093349 2.192744 2.720778 4.601194 3.463261 8 H 1.093720 2.175739 2.801003 4.116063 2.739780 9 H 2.691668 2.157208 3.535650 4.266141 1.092718 10 H 2.760164 2.182538 2.903180 3.088081 1.092239 11 H 3.460971 2.186794 2.900373 2.951862 1.089755 12 H 2.162323 1.094759 2.136612 3.659781 2.128797 13 H 3.177270 2.208657 1.085604 2.505427 3.409679 14 H 2.485689 2.182223 1.086310 2.447218 3.257086 6 7 8 9 10 6 H 0.000000 7 H 1.764511 0.000000 8 H 1.768171 1.768611 0.000000 9 H 2.464358 3.703675 3.044930 0.000000 10 H 3.095233 3.776276 2.556636 1.767716 0.000000 11 H 3.725609 4.334075 3.759772 1.767214 1.762804 12 H 2.494278 2.537851 3.072543 2.452105 3.054951 13 H 4.072162 3.103540 3.675901 4.246361 3.886166 14 H 3.568939 2.495043 2.465352 4.127427 3.264365 11 12 13 14 11 H 0.000000 12 H 2.479368 0.000000 13 H 3.515822 2.289977 0.000000 14 H 3.746707 2.933188 1.766737 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9816610 1.4539057 1.2915345 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.7601200953 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.69D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000676 0.023848 -0.002091 Rot= 0.999976 -0.005552 -0.000646 0.004114 Ang= -0.80 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) = -2732.04097783 A.U. after 9 cycles NFock= 9 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001987794 0.003680828 -0.003279961 2 6 -0.002052400 -0.002900913 0.003437669 3 6 0.000007380 -0.006782729 -0.002094913 4 35 -0.000009511 0.003305059 0.000855690 5 6 0.000165249 0.001501818 0.002082538 6 1 0.000101487 0.000033231 0.000046176 7 1 -0.000038035 -0.000236528 -0.000329557 8 1 0.000077285 0.000270784 0.000256053 9 1 0.000114533 0.000107781 0.000020699 10 1 0.000053657 0.000176922 -0.000094513 11 1 -0.000221262 -0.000046607 0.000367097 12 1 -0.000240636 -0.000605310 -0.001390880 13 1 -0.000552279 0.000477077 0.001375669 14 1 0.000606738 0.001018587 -0.001251768 ------------------------------------------------------------------- Cartesian Forces: Max 0.006782729 RMS 0.001757351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004924382 RMS 0.001170302 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 65 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00268 0.00328 0.01284 0.03912 0.04193 Eigenvalues --- 0.04313 0.04536 0.04613 0.04689 0.04894 Eigenvalues --- 0.04977 0.11085 0.11992 0.12177 0.12985 Eigenvalues --- 0.13303 0.13962 0.14568 0.15113 0.16838 Eigenvalues --- 0.17468 0.18593 0.23748 0.28180 0.28581 Eigenvalues --- 0.32206 0.33330 0.33527 0.33741 0.33997 Eigenvalues --- 0.34034 0.34367 0.34691 0.34943 0.35210 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.71982686D-04 EMin= 2.67597849D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02618621 RMS(Int)= 0.00062094 Iteration 2 RMS(Cart)= 0.00062095 RMS(Int)= 0.00009406 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00009406 Iteration 1 RMS(Cart)= 0.00000389 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000344 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000394 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90383 0.00020 0.00000 -0.00134 -0.00134 2.90249 R2 2.06428 -0.00011 0.00000 -0.00003 -0.00003 2.06425 R3 2.06613 0.00016 0.00000 -0.00015 -0.00015 2.06598 R4 2.06683 -0.00019 0.00000 0.00015 0.00015 2.06698 R5 2.92503 -0.00017 0.00000 0.00262 0.00262 2.92765 R6 2.89512 0.00113 0.00000 -0.00065 -0.00065 2.89448 R7 2.06880 -0.00020 0.00000 0.00041 0.00041 2.06920 R8 3.76880 0.00016 0.00000 0.00058 0.00058 3.76939 R9 2.05149 -0.00015 0.00000 -0.00043 -0.00043 2.05106 R10 2.05283 0.00008 0.00000 -0.00002 -0.00002 2.05281 R11 2.06494 -0.00011 0.00000 -0.00002 -0.00002 2.06492 R12 2.06403 -0.00019 0.00000 -0.00044 -0.00044 2.06359 R13 2.05934 0.00026 0.00000 0.00035 0.00035 2.05969 A1 1.93349 -0.00006 0.00000 0.00027 0.00027 1.93375 A2 1.95243 0.00065 0.00000 -0.00092 -0.00092 1.95151 A3 1.92833 -0.00058 0.00000 0.00066 0.00066 1.92899 A4 1.87910 -0.00020 0.00000 0.00036 0.00036 1.87946 A5 1.88431 0.00022 0.00000 -0.00005 -0.00005 1.88427 A6 1.88377 -0.00003 0.00000 -0.00031 -0.00031 1.88345 A7 1.90025 -0.00157 0.00000 -0.00130 -0.00158 1.89866 A8 1.89397 0.00414 0.00000 0.02862 0.02863 1.92261 A9 1.90886 -0.00203 0.00000 -0.02231 -0.02232 1.88654 A10 2.02769 -0.00129 0.00000 0.00127 0.00107 2.02876 A11 1.86130 0.00099 0.00000 -0.00625 -0.00636 1.85494 A12 1.86919 -0.00045 0.00000 -0.00295 -0.00276 1.86643 A13 2.05134 0.00003 0.00000 0.00062 0.00033 2.05167 A14 1.96919 -0.00139 0.00000 -0.01316 -0.01328 1.95591 A15 1.93127 0.00145 0.00000 0.01576 0.01566 1.94693 A16 1.83269 -0.00166 0.00000 -0.02453 -0.02480 1.80789 A17 1.76385 0.00185 0.00000 0.02417 0.02392 1.78777 A18 1.90011 -0.00007 0.00000 -0.00055 -0.00046 1.89965 A19 1.90947 -0.00015 0.00000 -0.00038 -0.00039 1.90909 A20 1.94501 -0.00020 0.00000 0.00045 0.00045 1.94546 A21 1.95365 0.00054 0.00000 -0.00034 -0.00034 1.95331 A22 1.88503 0.00012 0.00000 0.00063 0.00063 1.88566 A23 1.88738 -0.00017 0.00000 -0.00029 -0.00029 1.88710 A24 1.88111 -0.00015 0.00000 -0.00005 -0.00005 1.88106 D1 -3.03871 0.00023 0.00000 0.00940 0.00941 -3.02930 D2 1.02240 0.00008 0.00000 -0.01092 -0.01103 1.01137 D3 -1.01112 -0.00059 0.00000 -0.01116 -0.01105 -1.02217 D4 -0.94200 0.00037 0.00000 0.00942 0.00943 -0.93257 D5 3.11911 0.00022 0.00000 -0.01089 -0.01100 3.10810 D6 1.08559 -0.00044 0.00000 -0.01113 -0.01103 1.07456 D7 1.15710 0.00037 0.00000 0.00886 0.00887 1.16597 D8 -1.06497 0.00021 0.00000 -0.01146 -0.01157 -1.07654 D9 -3.09849 -0.00045 0.00000 -0.01170 -0.01159 -3.11008 D10 -2.26195 -0.00492 0.00000 0.00000 0.00001 -2.26194 D11 1.88450 -0.00140 0.00000 0.04547 0.04541 1.92990 D12 -0.24918 -0.00139 0.00000 0.04394 0.04406 -0.20512 D13 -0.11825 -0.00161 0.00000 0.03790 0.03783 -0.08042 D14 -2.25499 0.00192 0.00000 0.08337 0.08323 -2.17176 D15 1.89452 0.00193 0.00000 0.08184 0.08188 1.97640 D16 1.96335 -0.00226 0.00000 0.03035 0.03035 1.99370 D17 -0.17339 0.00127 0.00000 0.07582 0.07575 -0.09764 D18 -2.30707 0.00128 0.00000 0.07429 0.07440 -2.23267 D19 -1.00136 0.00027 0.00000 0.00017 0.00020 -1.00115 D20 1.08199 0.00020 0.00000 0.00098 0.00102 1.08301 D21 -3.09309 0.00024 0.00000 0.00100 0.00104 -3.09206 D22 3.13485 -0.00006 0.00000 -0.02202 -0.02209 3.11276 D23 -1.06499 -0.00013 0.00000 -0.02121 -0.02128 -1.08626 D24 1.04312 -0.00009 0.00000 -0.02119 -0.02126 1.02186 D25 1.05755 -0.00018 0.00000 -0.01267 -0.01263 1.04491 D26 3.14089 -0.00025 0.00000 -0.01185 -0.01182 3.12908 D27 -1.03419 -0.00022 0.00000 -0.01184 -0.01180 -1.04599 Item Value Threshold Converged? Maximum Force 0.002214 0.000450 NO RMS Force 0.000603 0.000300 NO Maximum Displacement 0.082770 0.001800 NO RMS Displacement 0.026153 0.001200 NO Predicted change in Energy=-2.968341D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095803 -0.797690 -0.018965 2 6 0 0.110082 0.079145 1.225162 3 6 0 1.604941 0.029099 1.628965 4 35 0 2.033016 -0.383220 3.533030 5 6 0 -0.898366 -0.302875 2.312900 6 1 0 -1.114600 -0.697181 -0.400000 7 1 0 0.589129 -0.524752 -0.826192 8 1 0 0.071590 -1.851295 0.222480 9 1 0 -1.912533 -0.201161 1.919034 10 1 0 -0.763705 -1.336834 2.637356 11 1 0 -0.810320 0.335814 3.191703 12 1 0 -0.098278 1.117635 0.947498 13 1 0 2.106435 0.975659 1.454128 14 1 0 2.136522 -0.753440 1.095016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535929 0.000000 3 C 2.508343 1.549247 0.000000 4 Br 4.161769 3.039361 1.994673 0.000000 5 C 2.515262 1.531692 2.616204 3.176189 0.000000 6 H 1.092354 2.177998 3.469882 5.047255 2.749919 7 H 1.093272 2.191399 2.714116 4.594308 3.480771 8 H 1.093801 2.175649 2.804505 4.118516 2.776378 9 H 2.722535 2.156618 3.536918 4.266789 1.092708 10 H 2.791560 2.182382 2.914294 3.087598 1.092006 11 H 3.479046 2.186391 2.893046 2.952639 1.089941 12 H 2.145350 1.094975 2.133134 3.671505 2.126572 13 H 3.188200 2.200361 1.085375 2.484709 3.376532 14 H 2.495232 2.194675 1.086300 2.468135 3.301030 6 7 8 9 10 6 H 0.000000 7 H 1.764671 0.000000 8 H 1.768193 1.768411 0.000000 9 H 2.502129 3.728175 3.088362 0.000000 10 H 3.123749 3.806022 2.606533 1.767921 0.000000 11 H 3.749666 4.340797 3.791767 1.767174 1.762732 12 H 2.478350 2.513153 3.060890 2.444305 3.053330 13 H 4.075690 3.123029 3.694485 4.213449 3.871092 14 H 3.578831 2.477451 2.496106 4.168797 3.336237 11 12 13 14 11 H 0.000000 12 H 2.480868 0.000000 13 H 3.454856 2.266625 0.000000 14 H 3.777096 2.918392 1.766253 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9175537 1.4549039 1.2904339 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.5553148987 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.74D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.002556 -0.004352 0.000266 Rot= 0.999995 -0.001556 -0.000895 0.002620 Ang= -0.36 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04126939 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000325963 0.001126957 -0.000928694 2 6 -0.000186730 -0.000712723 0.001371431 3 6 0.000166887 -0.001734846 -0.000679226 4 35 -0.000120280 0.001188497 0.000231167 5 6 0.000010630 0.000053414 0.000104992 6 1 -0.000026225 -0.000052763 -0.000003215 7 1 -0.000041624 0.000035117 0.000011046 8 1 -0.000019668 -0.000023151 -0.000019825 9 1 -0.000003274 -0.000012435 0.000004415 10 1 -0.000002649 -0.000024899 -0.000000068 11 1 -0.000012998 -0.000014941 0.000003348 12 1 0.000026625 -0.000025965 -0.000096348 13 1 -0.000003267 0.000118448 0.000033305 14 1 -0.000113391 0.000079292 -0.000032328 ------------------------------------------------------------------- Cartesian Forces: Max 0.001734846 RMS 0.000480843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001509618 RMS 0.000313340 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 65 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.92D-04 DEPred=-2.97D-04 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 1.0163D+00 5.7781D-01 Trust test= 9.82D-01 RLast= 1.93D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00267 0.00328 0.01315 0.03911 0.04181 Eigenvalues --- 0.04310 0.04531 0.04613 0.04689 0.04898 Eigenvalues --- 0.04977 0.11084 0.11983 0.12157 0.12971 Eigenvalues --- 0.13292 0.13970 0.14568 0.15108 0.16860 Eigenvalues --- 0.17469 0.18641 0.23743 0.28175 0.28495 Eigenvalues --- 0.32221 0.33332 0.33526 0.33740 0.34002 Eigenvalues --- 0.34037 0.34374 0.34693 0.34927 0.35203 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.68588966D-06 EMin= 2.67385079D-03 Quartic linear search produced a step of 0.02464. Iteration 1 RMS(Cart)= 0.00227724 RMS(Int)= 0.00000537 Iteration 2 RMS(Cart)= 0.00000498 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000239 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90249 0.00011 -0.00003 0.00048 0.00045 2.90294 R2 2.06425 0.00002 -0.00000 0.00007 0.00007 2.06432 R3 2.06598 -0.00003 -0.00000 -0.00010 -0.00010 2.06588 R4 2.06698 0.00002 0.00000 0.00006 0.00006 2.06705 R5 2.92765 -0.00017 0.00006 -0.00046 -0.00039 2.92726 R6 2.89448 0.00009 -0.00002 0.00025 0.00024 2.89472 R7 2.06920 -0.00001 0.00001 0.00000 0.00001 2.06922 R8 3.76939 -0.00005 0.00001 -0.00039 -0.00038 3.76901 R9 2.05106 0.00010 -0.00001 0.00027 0.00026 2.05133 R10 2.05281 -0.00010 -0.00000 -0.00028 -0.00029 2.05252 R11 2.06492 -0.00000 -0.00000 -0.00001 -0.00001 2.06491 R12 2.06359 0.00002 -0.00001 0.00011 0.00010 2.06369 R13 2.05969 -0.00001 0.00001 -0.00008 -0.00007 2.05962 A1 1.93375 0.00003 0.00001 0.00008 0.00009 1.93384 A2 1.95151 -0.00003 -0.00002 -0.00032 -0.00034 1.95117 A3 1.92899 0.00004 0.00002 0.00046 0.00048 1.92947 A4 1.87946 -0.00001 0.00001 -0.00002 -0.00001 1.87945 A5 1.88427 -0.00005 -0.00000 -0.00051 -0.00051 1.88375 A6 1.88345 0.00001 -0.00001 0.00029 0.00028 1.88373 A7 1.89866 -0.00012 -0.00004 0.00022 0.00017 1.89884 A8 1.92261 0.00063 0.00071 -0.00022 0.00049 1.92310 A9 1.88654 -0.00052 -0.00055 -0.00063 -0.00119 1.88535 A10 2.02876 -0.00014 0.00003 -0.00026 -0.00024 2.02852 A11 1.85494 0.00003 -0.00016 0.00032 0.00016 1.85510 A12 1.86643 0.00005 -0.00007 0.00055 0.00049 1.86691 A13 2.05167 -0.00018 0.00001 -0.00062 -0.00062 2.05105 A14 1.95591 -0.00031 -0.00033 -0.00005 -0.00038 1.95553 A15 1.94693 0.00025 0.00039 -0.00067 -0.00029 1.94664 A16 1.80789 -0.00044 -0.00061 0.00009 -0.00053 1.80736 A17 1.78777 0.00067 0.00059 0.00091 0.00149 1.78926 A18 1.89965 0.00006 -0.00001 0.00054 0.00053 1.90018 A19 1.90909 0.00001 -0.00001 0.00007 0.00006 1.90915 A20 1.94546 -0.00001 0.00001 -0.00016 -0.00015 1.94532 A21 1.95331 0.00003 -0.00001 0.00024 0.00023 1.95354 A22 1.88566 -0.00001 0.00002 -0.00020 -0.00018 1.88548 A23 1.88710 -0.00001 -0.00001 0.00008 0.00007 1.88717 A24 1.88106 -0.00001 -0.00000 -0.00004 -0.00004 1.88102 D1 -3.02930 0.00014 0.00023 -0.00563 -0.00540 -3.03470 D2 1.01137 -0.00004 -0.00027 -0.00530 -0.00557 1.00580 D3 -1.02217 -0.00016 -0.00027 -0.00548 -0.00575 -1.02792 D4 -0.93257 0.00014 0.00023 -0.00581 -0.00558 -0.93815 D5 3.10810 -0.00005 -0.00027 -0.00548 -0.00576 3.10235 D6 1.07456 -0.00016 -0.00027 -0.00566 -0.00593 1.06863 D7 1.16597 0.00016 0.00022 -0.00534 -0.00512 1.16085 D8 -1.07654 -0.00003 -0.00029 -0.00501 -0.00530 -1.08184 D9 -3.11008 -0.00014 -0.00029 -0.00519 -0.00547 -3.11555 D10 -2.26194 -0.00151 0.00000 0.00000 -0.00000 -2.26194 D11 1.92990 -0.00051 0.00112 0.00040 0.00151 1.93142 D12 -0.20512 -0.00055 0.00109 0.00023 0.00132 -0.20381 D13 -0.08042 -0.00086 0.00093 -0.00031 0.00062 -0.07979 D14 -2.17176 0.00013 0.00205 0.00009 0.00214 -2.16962 D15 1.97640 0.00010 0.00202 -0.00008 0.00194 1.97834 D16 1.99370 -0.00086 0.00075 0.00047 0.00121 1.99491 D17 -0.09764 0.00014 0.00187 0.00086 0.00273 -0.09491 D18 -2.23267 0.00010 0.00183 0.00069 0.00253 -2.23014 D19 -1.00115 0.00018 0.00001 0.00040 0.00040 -1.00075 D20 1.08301 0.00017 0.00003 0.00010 0.00012 1.08313 D21 -3.09206 0.00017 0.00003 0.00010 0.00013 -3.09193 D22 3.11276 -0.00008 -0.00054 0.00048 -0.00006 3.11270 D23 -1.08626 -0.00010 -0.00052 0.00019 -0.00034 -1.08660 D24 1.02186 -0.00009 -0.00052 0.00019 -0.00034 1.02152 D25 1.04491 -0.00007 -0.00031 -0.00016 -0.00047 1.04444 D26 3.12908 -0.00008 -0.00029 -0.00046 -0.00075 3.12833 D27 -1.04599 -0.00008 -0.00029 -0.00045 -0.00074 -1.04673 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.008636 0.001800 NO RMS Displacement 0.002277 0.001200 NO Predicted change in Energy=-1.015663D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095607 -0.797965 -0.019269 2 6 0 0.110544 0.078889 1.225094 3 6 0 1.605054 0.028223 1.629320 4 35 0 2.031096 -0.384275 3.533592 5 6 0 -0.898263 -0.301941 2.313093 6 1 0 -1.115897 -0.701156 -0.397360 7 1 0 0.585915 -0.521437 -0.828085 8 1 0 0.076160 -1.851285 0.220491 9 1 0 -1.912369 -0.199910 1.919169 10 1 0 -0.764258 -1.335935 2.637890 11 1 0 -0.809913 0.336901 3.191709 12 1 0 -0.097130 1.117164 0.946094 13 1 0 2.106354 0.975299 1.455862 14 1 0 2.136425 -0.753666 1.094515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536168 0.000000 3 C 2.508522 1.549041 0.000000 4 Br 4.161349 3.038454 1.994472 0.000000 5 C 2.515991 1.531817 2.615942 3.174515 0.000000 6 H 1.092390 2.178299 3.470303 5.045430 2.748325 7 H 1.093217 2.191327 2.716544 4.596911 3.481086 8 H 1.093833 2.176231 2.802653 4.117102 2.780099 9 H 2.723203 2.156767 3.536711 4.265122 1.092701 10 H 2.792311 2.182429 2.914066 3.085764 1.092060 11 H 3.479732 2.186638 2.892820 2.950984 1.089904 12 H 2.144679 1.094981 2.133079 3.671350 2.127054 13 H 3.188904 2.200014 1.085515 2.484163 3.375486 14 H 2.494884 2.194172 1.086149 2.469137 3.301260 6 7 8 9 10 6 H 0.000000 7 H 1.764649 0.000000 8 H 1.767918 1.768575 0.000000 9 H 2.500384 3.727225 3.093023 0.000000 10 H 3.120791 3.807802 2.610690 1.767843 0.000000 11 H 3.748681 4.340948 3.794920 1.767183 1.762719 12 H 2.479727 2.509836 3.060754 2.444719 3.053674 13 H 4.077724 3.125439 3.692885 4.212588 3.870323 14 H 3.578554 2.480807 2.492664 4.168864 3.336915 11 12 13 14 11 H 0.000000 12 H 2.481866 0.000000 13 H 3.453307 2.266127 0.000000 14 H 3.777362 2.917328 1.766577 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9166815 1.4555994 1.2909686 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.5956675556 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.74D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000641 -0.000101 -0.000385 Rot= 1.000000 -0.000006 0.000226 0.000215 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04127039 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000255302 0.001081901 -0.000799294 2 6 -0.000351760 -0.000767902 0.001226679 3 6 0.000130612 -0.001426886 -0.000654304 4 35 -0.000031500 0.001107180 0.000235401 5 6 -0.000003311 -0.000018374 -0.000007355 6 1 -0.000000708 -0.000000844 -0.000002770 7 1 0.000003014 0.000003694 -0.000000101 8 1 -0.000002510 -0.000000042 0.000000596 9 1 -0.000004257 0.000004513 -0.000000365 10 1 -0.000003438 0.000007821 -0.000006325 11 1 -0.000000153 0.000005011 0.000000641 12 1 0.000004654 -0.000002798 0.000003948 13 1 -0.000000617 0.000002965 -0.000001071 14 1 0.000004671 0.000003763 0.000004317 ------------------------------------------------------------------- Cartesian Forces: Max 0.001426886 RMS 0.000432514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001414593 RMS 0.000289276 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 65 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.97D-07 DEPred=-1.02D-06 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 1.0163D+00 5.3136D-02 Trust test= 9.82D-01 RLast= 1.77D-02 DXMaxT set to 6.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00260 0.00338 0.01295 0.03930 0.04175 Eigenvalues --- 0.04315 0.04531 0.04613 0.04684 0.04906 Eigenvalues --- 0.04977 0.11042 0.12026 0.12223 0.13018 Eigenvalues --- 0.13323 0.13985 0.14547 0.15105 0.16864 Eigenvalues --- 0.17489 0.18664 0.23745 0.28164 0.28675 Eigenvalues --- 0.32442 0.33332 0.33521 0.33775 0.33991 Eigenvalues --- 0.34036 0.34351 0.34695 0.34943 0.35168 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.28767640D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00301 -0.00301 Iteration 1 RMS(Cart)= 0.00019864 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90294 -0.00000 0.00000 -0.00000 0.00000 2.90294 R2 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R3 2.06588 0.00000 -0.00000 0.00001 0.00001 2.06589 R4 2.06705 0.00000 0.00000 -0.00000 -0.00000 2.06704 R5 2.92726 0.00000 -0.00000 -0.00000 -0.00000 2.92726 R6 2.89472 -0.00000 0.00000 -0.00001 -0.00001 2.89471 R7 2.06922 -0.00000 0.00000 -0.00001 -0.00001 2.06920 R8 3.76901 -0.00001 -0.00000 -0.00009 -0.00009 3.76892 R9 2.05133 0.00000 0.00000 0.00001 0.00001 2.05134 R10 2.05252 -0.00000 -0.00000 -0.00001 -0.00001 2.05252 R11 2.06491 0.00000 -0.00000 0.00001 0.00001 2.06492 R12 2.06369 -0.00001 0.00000 -0.00003 -0.00003 2.06366 R13 2.05962 0.00000 -0.00000 0.00001 0.00001 2.05963 A1 1.93384 0.00000 0.00000 0.00003 0.00003 1.93387 A2 1.95117 -0.00001 -0.00000 -0.00002 -0.00003 1.95114 A3 1.92947 -0.00000 0.00000 -0.00001 -0.00001 1.92946 A4 1.87945 0.00000 -0.00000 -0.00000 -0.00000 1.87945 A5 1.88375 -0.00000 -0.00000 -0.00001 -0.00001 1.88374 A6 1.88373 0.00000 0.00000 0.00002 0.00002 1.88375 A7 1.89884 -0.00016 0.00000 -0.00003 -0.00003 1.89880 A8 1.92310 0.00054 0.00000 -0.00005 -0.00005 1.92305 A9 1.88535 -0.00043 -0.00000 0.00003 0.00003 1.88538 A10 2.02852 -0.00001 -0.00000 0.00014 0.00014 2.02866 A11 1.85510 -0.00001 0.00000 -0.00008 -0.00008 1.85502 A12 1.86691 0.00001 0.00000 -0.00002 -0.00002 1.86690 A13 2.05105 -0.00000 -0.00000 -0.00001 -0.00002 2.05104 A14 1.95553 -0.00030 -0.00000 -0.00008 -0.00008 1.95545 A15 1.94664 0.00031 -0.00000 0.00009 0.00009 1.94673 A16 1.80736 -0.00048 -0.00000 0.00002 0.00002 1.80738 A17 1.78926 0.00049 0.00000 0.00001 0.00002 1.78928 A18 1.90018 -0.00000 0.00000 -0.00003 -0.00003 1.90015 A19 1.90915 0.00000 0.00000 -0.00003 -0.00003 1.90912 A20 1.94532 -0.00000 -0.00000 0.00002 0.00002 1.94534 A21 1.95354 -0.00000 0.00000 -0.00002 -0.00001 1.95353 A22 1.88548 0.00000 -0.00000 0.00001 0.00001 1.88549 A23 1.88717 -0.00000 0.00000 -0.00004 -0.00004 1.88712 A24 1.88102 0.00000 -0.00000 0.00005 0.00005 1.88107 D1 -3.03470 0.00019 -0.00002 0.00011 0.00009 -3.03461 D2 1.00580 -0.00007 -0.00002 -0.00002 -0.00003 1.00576 D3 -1.02792 -0.00013 -0.00002 0.00001 -0.00000 -1.02792 D4 -0.93815 0.00019 -0.00002 0.00010 0.00009 -0.93807 D5 3.10235 -0.00007 -0.00002 -0.00002 -0.00004 3.10231 D6 1.06863 -0.00013 -0.00002 0.00001 -0.00000 1.06863 D7 1.16085 0.00019 -0.00002 0.00011 0.00009 1.16094 D8 -1.08184 -0.00007 -0.00002 -0.00002 -0.00003 -1.08187 D9 -3.11555 -0.00013 -0.00002 0.00002 -0.00000 -3.11556 D10 -2.26194 -0.00141 -0.00000 0.00000 -0.00000 -2.26194 D11 1.93142 -0.00051 0.00000 0.00005 0.00005 1.93147 D12 -0.20381 -0.00051 0.00000 0.00008 0.00008 -0.20373 D13 -0.07979 -0.00083 0.00000 0.00001 0.00001 -0.07978 D14 -2.16962 0.00008 0.00001 0.00006 0.00007 -2.16955 D15 1.97834 0.00007 0.00001 0.00009 0.00010 1.97844 D16 1.99491 -0.00083 0.00000 0.00002 0.00002 1.99493 D17 -0.09491 0.00008 0.00001 0.00006 0.00007 -0.09484 D18 -2.23014 0.00007 0.00001 0.00010 0.00010 -2.23004 D19 -1.00075 0.00015 0.00000 -0.00043 -0.00043 -1.00117 D20 1.08313 0.00015 0.00000 -0.00042 -0.00042 1.08272 D21 -3.09193 0.00015 0.00000 -0.00035 -0.00035 -3.09227 D22 3.11270 -0.00008 -0.00000 -0.00045 -0.00045 3.11225 D23 -1.08660 -0.00008 -0.00000 -0.00044 -0.00044 -1.08704 D24 1.02152 -0.00008 -0.00000 -0.00037 -0.00037 1.02115 D25 1.04444 -0.00007 -0.00000 -0.00043 -0.00043 1.04402 D26 3.12833 -0.00007 -0.00000 -0.00042 -0.00042 3.12791 D27 -1.04673 -0.00007 -0.00000 -0.00035 -0.00035 -1.04708 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000796 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-1.480970D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5362 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0924 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.549 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5318 -DE/DX = 0.0 ! ! R7 R(2,12) 1.095 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9945 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0855 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0861 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0927 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0921 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.801 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.7937 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.5507 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.6845 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.931 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9299 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.7952 -DE/DX = -0.0002 ! ! A8 A(1,2,5) 110.1854 -DE/DX = 0.0005 ! ! A9 A(1,2,12) 108.0228 -DE/DX = -0.0004 ! ! A10 A(3,2,5) 116.2257 -DE/DX = 0.0 ! ! A11 A(3,2,12) 106.2894 -DE/DX = 0.0 ! ! A12 A(5,2,12) 106.9663 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.5167 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.0438 -DE/DX = -0.0003 ! ! A15 A(2,3,14) 111.5343 -DE/DX = 0.0003 ! ! A16 A(4,3,13) 103.5541 -DE/DX = -0.0005 ! ! A17 A(4,3,14) 102.517 -DE/DX = 0.0005 ! ! A18 A(13,3,14) 108.8721 -DE/DX = 0.0 ! ! A19 A(2,5,9) 109.386 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.4585 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.9296 -DE/DX = 0.0 ! ! A22 A(9,5,10) 108.0299 -DE/DX = 0.0 ! ! A23 A(9,5,11) 108.1267 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.7745 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -173.8755 -DE/DX = 0.0002 ! ! D2 D(6,1,2,5) 57.628 -DE/DX = -0.0001 ! ! D3 D(6,1,2,12) -58.8952 -DE/DX = -0.0001 ! ! D4 D(7,1,2,3) -53.7522 -DE/DX = 0.0002 ! ! D5 D(7,1,2,5) 177.7513 -DE/DX = -0.0001 ! ! D6 D(7,1,2,12) 61.2281 -DE/DX = -0.0001 ! ! D7 D(8,1,2,3) 66.5116 -DE/DX = 0.0002 ! ! D8 D(8,1,2,5) -61.9849 -DE/DX = -0.0001 ! ! D9 D(8,1,2,12) -178.5081 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) -129.5998 -DE/DX = -0.0014 ! ! D11 D(1,2,3,13) 110.6622 -DE/DX = -0.0005 ! ! D12 D(1,2,3,14) -11.6774 -DE/DX = -0.0005 ! ! D13 D(5,2,3,4) -4.5718 -DE/DX = -0.0008 ! ! D14 D(5,2,3,13) -124.3098 -DE/DX = 0.0001 ! ! D15 D(5,2,3,14) 113.3506 -DE/DX = 0.0001 ! ! D16 D(12,2,3,4) 114.3 -DE/DX = -0.0008 ! ! D17 D(12,2,3,13) -5.438 -DE/DX = 0.0001 ! ! D18 D(12,2,3,14) -127.7776 -DE/DX = 0.0001 ! ! D19 D(1,2,5,9) -57.3387 -DE/DX = 0.0001 ! ! D20 D(1,2,5,10) 62.059 -DE/DX = 0.0001 ! ! D21 D(1,2,5,11) -177.1544 -DE/DX = 0.0001 ! ! D22 D(3,2,5,9) 178.3446 -DE/DX = -0.0001 ! ! D23 D(3,2,5,10) -62.2577 -DE/DX = -0.0001 ! ! D24 D(3,2,5,11) 58.529 -DE/DX = -0.0001 ! ! D25 D(12,2,5,9) 59.8423 -DE/DX = -0.0001 ! ! D26 D(12,2,5,10) 179.24 -DE/DX = -0.0001 ! ! D27 D(12,2,5,11) -59.9734 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00779705 RMS(Int)= 0.00621489 Iteration 2 RMS(Cart)= 0.00007160 RMS(Int)= 0.00621466 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00621466 Iteration 1 RMS(Cart)= 0.00488301 RMS(Int)= 0.00389131 Iteration 2 RMS(Cart)= 0.00305774 RMS(Int)= 0.00432273 Iteration 3 RMS(Cart)= 0.00191443 RMS(Int)= 0.00495112 Iteration 4 RMS(Cart)= 0.00119848 RMS(Int)= 0.00543842 Iteration 5 RMS(Cart)= 0.00075023 RMS(Int)= 0.00577060 Iteration 6 RMS(Cart)= 0.00046961 RMS(Int)= 0.00598730 Iteration 7 RMS(Cart)= 0.00029395 RMS(Int)= 0.00612599 Iteration 8 RMS(Cart)= 0.00018399 RMS(Int)= 0.00621391 Iteration 9 RMS(Cart)= 0.00011516 RMS(Int)= 0.00626935 Iteration 10 RMS(Cart)= 0.00007208 RMS(Int)= 0.00630421 Iteration 11 RMS(Cart)= 0.00004512 RMS(Int)= 0.00632609 Iteration 12 RMS(Cart)= 0.00002824 RMS(Int)= 0.00633981 Iteration 13 RMS(Cart)= 0.00001768 RMS(Int)= 0.00634840 Iteration 14 RMS(Cart)= 0.00001106 RMS(Int)= 0.00635379 Iteration 15 RMS(Cart)= 0.00000692 RMS(Int)= 0.00635716 Iteration 16 RMS(Cart)= 0.00000433 RMS(Int)= 0.00635927 Iteration 17 RMS(Cart)= 0.00000271 RMS(Int)= 0.00636059 Iteration 18 RMS(Cart)= 0.00000170 RMS(Int)= 0.00636142 Iteration 19 RMS(Cart)= 0.00000106 RMS(Int)= 0.00636194 Iteration 20 RMS(Cart)= 0.00000067 RMS(Int)= 0.00636226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098549 -0.804398 -0.006682 2 6 0 0.115197 0.093753 1.221129 3 6 0 1.608332 0.048582 1.631049 4 35 0 2.031890 -0.435594 3.519008 5 6 0 -0.897551 -0.298636 2.301332 6 1 0 -1.121532 -0.715112 -0.379325 7 1 0 0.577072 -0.540968 -0.824789 8 1 0 0.076065 -1.853313 0.249805 9 1 0 -1.909911 -0.202277 1.901508 10 1 0 -0.758147 -1.332920 2.622868 11 1 0 -0.819253 0.337361 3.182975 12 1 0 -0.096851 1.132502 0.947246 13 1 0 2.118084 0.992785 1.466714 14 1 0 2.133264 -0.732859 1.089277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536191 0.000000 3 C 2.514594 1.549041 0.000000 4 Br 4.135853 3.038777 1.994547 0.000000 5 C 2.494219 1.531818 2.617115 3.175392 0.000000 6 H 1.092396 2.178351 3.475197 5.021872 2.722047 7 H 1.093233 2.191342 2.728041 4.582158 3.464949 8 H 1.093845 2.176250 2.805865 4.064833 2.752037 9 H 2.699031 2.156760 3.537529 4.267146 1.092712 10 H 2.762053 2.182430 2.914186 3.064730 1.092045 11 H 3.463660 2.186637 2.895693 2.973112 1.089916 12 H 2.159066 1.094978 2.133101 3.688417 2.126694 13 H 3.211577 2.209100 1.085528 2.501921 3.385027 14 H 2.487415 2.184780 1.086149 2.449946 3.292942 6 7 8 9 10 6 H 0.000000 7 H 1.764659 0.000000 8 H 1.767921 1.768618 0.000000 9 H 2.467131 3.705737 3.065639 0.000000 10 H 3.086567 3.781049 2.568685 1.767845 0.000000 11 H 3.726802 4.333977 3.768837 1.767174 1.762752 12 H 2.494682 2.528791 3.071061 2.445288 3.053413 13 H 4.101205 3.158813 3.708231 4.223974 3.875345 14 H 3.570827 2.474309 2.488413 4.157944 3.327497 11 12 13 14 11 H 0.000000 12 H 2.480443 0.000000 13 H 3.464546 2.279321 0.000000 14 H 3.774427 2.910869 1.766504 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8740398 1.4613271 1.3008031 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.8913168985 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.72D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.001910 0.024156 -0.002626 Rot= 0.999976 -0.005595 -0.000956 0.004041 Ang= -0.80 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) = -2732.04081296 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001842440 0.002995949 -0.002760849 2 6 -0.001848432 -0.002455428 0.002889265 3 6 0.000046925 -0.005827432 -0.002088641 4 35 -0.000127214 0.002588902 0.000815073 5 6 0.000186736 0.001515460 0.002041680 6 1 0.000102545 0.000033980 0.000054312 7 1 -0.000034039 -0.000236573 -0.000326280 8 1 0.000072449 0.000269149 0.000255180 9 1 0.000111386 0.000104816 0.000029210 10 1 0.000063259 0.000167600 -0.000101149 11 1 -0.000212307 -0.000036256 0.000376148 12 1 -0.000198661 -0.000614062 -0.001386905 13 1 -0.000584970 0.000397783 0.001406438 14 1 0.000579883 0.001096112 -0.001203482 ------------------------------------------------------------------- Cartesian Forces: Max 0.005827432 RMS 0.001530428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004037739 RMS 0.001020846 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 66 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00260 0.00338 0.01291 0.03925 0.04183 Eigenvalues --- 0.04321 0.04532 0.04613 0.04683 0.04900 Eigenvalues --- 0.04977 0.11050 0.12021 0.12232 0.13021 Eigenvalues --- 0.13335 0.13985 0.14548 0.15108 0.16851 Eigenvalues --- 0.17493 0.18655 0.23749 0.28154 0.28672 Eigenvalues --- 0.32429 0.33332 0.33522 0.33774 0.33986 Eigenvalues --- 0.34035 0.34351 0.34694 0.34946 0.35160 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.69770168D-04 EMin= 2.59709103D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02597719 RMS(Int)= 0.00061152 Iteration 2 RMS(Cart)= 0.00060980 RMS(Int)= 0.00009398 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00009398 Iteration 1 RMS(Cart)= 0.00000521 RMS(Int)= 0.00000416 Iteration 2 RMS(Cart)= 0.00000327 RMS(Int)= 0.00000462 Iteration 3 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000530 Iteration 4 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000582 Iteration 5 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90298 0.00015 0.00000 -0.00089 -0.00089 2.90209 R2 2.06433 -0.00011 0.00000 0.00006 0.00006 2.06439 R3 2.06591 0.00017 0.00000 -0.00020 -0.00020 2.06571 R4 2.06707 -0.00019 0.00000 0.00021 0.00021 2.06728 R5 2.92726 -0.00032 0.00000 0.00169 0.00169 2.92896 R6 2.89472 0.00111 0.00000 -0.00031 -0.00031 2.89441 R7 2.06921 -0.00020 0.00000 0.00028 0.00028 2.06948 R8 3.76915 0.00012 0.00000 -0.00073 -0.00073 3.76842 R9 2.05135 -0.00014 0.00000 0.00001 0.00001 2.05136 R10 2.05252 0.00009 0.00000 -0.00036 -0.00036 2.05216 R11 2.06493 -0.00011 0.00000 0.00007 0.00007 2.06499 R12 2.06367 -0.00018 0.00000 -0.00056 -0.00056 2.06310 R13 2.05964 0.00027 0.00000 0.00041 0.00041 2.06005 A1 1.93388 -0.00007 0.00000 0.00064 0.00064 1.93452 A2 1.95114 0.00065 0.00000 -0.00126 -0.00126 1.94988 A3 1.92946 -0.00058 0.00000 0.00082 0.00082 1.93028 A4 1.87944 -0.00019 0.00000 0.00034 0.00034 1.87978 A5 1.88373 0.00022 0.00000 -0.00078 -0.00078 1.88296 A6 1.88377 -0.00003 0.00000 0.00021 0.00021 1.88398 A7 1.90559 -0.00147 0.00000 -0.00188 -0.00215 1.90344 A8 1.89849 0.00381 0.00000 0.02776 0.02778 1.92627 A9 1.90475 -0.00175 0.00000 -0.02221 -0.02225 1.88250 A10 2.02996 -0.00132 0.00000 0.00122 0.00104 2.03101 A11 1.85513 0.00098 0.00000 -0.00613 -0.00624 1.84889 A12 1.86644 -0.00043 0.00000 -0.00194 -0.00176 1.86468 A13 2.05134 -0.00011 0.00000 -0.00058 -0.00088 2.05046 A14 1.96841 -0.00120 0.00000 -0.01374 -0.01388 1.95453 A15 1.93354 0.00127 0.00000 0.01561 0.01552 1.94906 A16 1.82836 -0.00132 0.00000 -0.02397 -0.02428 1.80408 A17 1.76692 0.00159 0.00000 0.02512 0.02489 1.79181 A18 1.90004 -0.00006 0.00000 -0.00011 -0.00002 1.90002 A19 1.90912 -0.00013 0.00000 -0.00027 -0.00027 1.90886 A20 1.94533 -0.00022 0.00000 0.00013 0.00013 1.94547 A21 1.95352 0.00053 0.00000 -0.00014 -0.00014 1.95338 A22 1.88548 0.00012 0.00000 0.00053 0.00053 1.88601 A23 1.88712 -0.00017 0.00000 -0.00049 -0.00049 1.88663 A24 1.88107 -0.00015 0.00000 0.00025 0.00025 1.88132 D1 -3.04304 0.00010 0.00000 0.00507 0.00508 -3.03796 D2 1.00837 0.00013 0.00000 -0.01473 -0.01484 0.99353 D3 -1.02211 -0.00052 0.00000 -0.01560 -0.01549 -1.03761 D4 -0.94650 0.00025 0.00000 0.00510 0.00510 -0.94139 D5 3.10491 0.00027 0.00000 -0.01470 -0.01481 3.09010 D6 1.07442 -0.00037 0.00000 -0.01557 -0.01546 1.05896 D7 1.15252 0.00024 0.00000 0.00509 0.00509 1.15761 D8 -1.07926 0.00027 0.00000 -0.01471 -0.01482 -1.09408 D9 -3.10975 -0.00037 0.00000 -0.01558 -0.01547 -3.12522 D10 -2.19912 -0.00404 0.00000 0.00000 0.00001 -2.19911 D11 1.95409 -0.00105 0.00000 0.04599 0.04591 2.00000 D12 -0.18062 -0.00105 0.00000 0.04445 0.04456 -0.13606 D13 -0.04337 -0.00112 0.00000 0.03660 0.03654 -0.00683 D14 -2.17335 0.00186 0.00000 0.08259 0.08245 -2.09091 D15 1.97513 0.00186 0.00000 0.08105 0.08109 2.05622 D16 2.03163 -0.00175 0.00000 0.03043 0.03043 2.06206 D17 -0.09835 0.00123 0.00000 0.07642 0.07634 -0.02201 D18 -2.23306 0.00123 0.00000 0.07488 0.07498 -2.15807 D19 -1.00786 0.00017 0.00000 -0.00119 -0.00116 -1.00902 D20 1.07603 0.00011 0.00000 -0.00062 -0.00059 1.07544 D21 -3.09896 0.00014 0.00000 -0.00031 -0.00027 -3.09924 D22 3.11590 -0.00001 0.00000 -0.02238 -0.02245 3.09346 D23 -1.08339 -0.00008 0.00000 -0.02181 -0.02188 -1.10527 D24 1.02480 -0.00005 0.00000 -0.02150 -0.02157 1.00324 D25 1.04706 -0.00013 0.00000 -0.01391 -0.01387 1.03319 D26 3.13095 -0.00020 0.00000 -0.01334 -0.01331 3.11765 D27 -1.04404 -0.00017 0.00000 -0.01303 -0.01299 -1.05703 Item Value Threshold Converged? Maximum Force 0.002237 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.083513 0.001800 NO RMS Displacement 0.025956 0.001200 NO Predicted change in Energy=-2.957360D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094381 -0.814016 -0.014193 2 6 0 0.110979 0.074467 1.221470 3 6 0 1.605908 0.036974 1.629003 4 35 0 2.034302 -0.462016 3.511599 5 6 0 -0.900886 -0.287894 2.312705 6 1 0 -1.116512 -0.727113 -0.389821 7 1 0 0.582956 -0.539348 -0.827028 8 1 0 0.084491 -1.864529 0.233133 9 1 0 -1.914077 -0.177413 1.918583 10 1 0 -0.777652 -1.320559 2.644860 11 1 0 -0.805332 0.356755 3.186598 12 1 0 -0.095006 1.109487 0.928897 13 1 0 2.083727 1.004508 1.510907 14 1 0 2.159591 -0.700396 1.055400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535721 0.000000 3 C 2.513018 1.549936 0.000000 4 Br 4.133570 3.038367 1.994161 0.000000 5 C 2.518275 1.531655 2.618588 3.175373 0.000000 6 H 1.092429 2.178422 3.474342 5.021850 2.746462 7 H 1.093128 2.189950 2.722255 4.575595 3.481802 8 H 1.093957 2.176515 2.806934 4.064129 2.789510 9 H 2.729868 2.156446 3.538377 4.267130 1.092746 10 H 2.791775 2.182155 2.925102 3.065194 1.091747 11 H 3.481554 2.186558 2.888328 2.973135 1.090133 12 H 2.142262 1.095124 2.129212 3.697827 2.125333 13 H 3.221353 2.200110 1.085531 2.481109 3.349790 14 H 2.497464 2.196544 1.085956 2.470918 3.334291 6 7 8 9 10 6 H 0.000000 7 H 1.764822 0.000000 8 H 1.767539 1.768760 0.000000 9 H 2.503399 3.728881 3.111490 0.000000 10 H 3.110674 3.809929 2.618324 1.767972 0.000000 11 H 3.749983 4.340454 3.801163 1.767063 1.762847 12 H 2.481047 2.502313 3.059588 2.438157 3.052157 13 H 4.105217 3.178324 3.723039 4.188744 3.857366 14 H 3.580814 2.460742 2.517413 4.196828 3.396819 11 12 13 14 11 H 0.000000 12 H 2.483622 0.000000 13 H 3.402085 2.257573 0.000000 14 H 3.801361 2.893941 1.766335 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8104679 1.4636273 1.3008057 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.7715512292 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.79D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.003072 -0.004168 -0.000903 Rot= 0.999995 -0.001520 -0.000888 0.002627 Ang= -0.36 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04110897 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099916 0.000494884 -0.000434225 2 6 -0.000077327 -0.000568472 0.000508621 3 6 -0.000063431 -0.000510437 -0.000320852 4 35 -0.000047037 0.000445034 0.000254771 5 6 0.000079099 0.000217850 0.000073944 6 1 0.000002045 0.000014236 0.000010409 7 1 -0.000014146 -0.000021395 -0.000004936 8 1 0.000017655 0.000015027 -0.000020275 9 1 0.000038454 -0.000016441 0.000000561 10 1 0.000019128 -0.000057452 0.000038673 11 1 0.000005763 -0.000034464 0.000010478 12 1 -0.000000567 0.000026764 -0.000085384 13 1 -0.000026629 -0.000011004 0.000072506 14 1 -0.000032923 0.000005868 -0.000104292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568472 RMS 0.000204674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000644420 RMS 0.000146988 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 66 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.96D-04 DEPred=-2.96D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 1.0163D+00 5.8163D-01 Trust test= 1.00D+00 RLast= 1.94D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00261 0.00338 0.01297 0.03933 0.04179 Eigenvalues --- 0.04319 0.04532 0.04613 0.04683 0.04902 Eigenvalues --- 0.04978 0.11037 0.12006 0.12174 0.13001 Eigenvalues --- 0.13340 0.14007 0.14545 0.15105 0.16878 Eigenvalues --- 0.17344 0.18718 0.23743 0.28191 0.28623 Eigenvalues --- 0.32428 0.33334 0.33521 0.33769 0.33991 Eigenvalues --- 0.34037 0.34346 0.34694 0.34901 0.35153 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.25330151D-06 EMin= 2.61224324D-03 Quartic linear search produced a step of 0.04416. Iteration 1 RMS(Cart)= 0.00166700 RMS(Int)= 0.00000455 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000432 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000432 Iteration 1 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90209 0.00006 -0.00004 0.00005 0.00001 2.90210 R2 2.06439 -0.00000 0.00000 -0.00001 -0.00001 2.06438 R3 2.06571 -0.00001 -0.00001 -0.00004 -0.00005 2.06567 R4 2.06728 -0.00002 0.00001 -0.00001 -0.00000 2.06728 R5 2.92896 -0.00019 0.00007 -0.00057 -0.00050 2.92846 R6 2.89441 -0.00003 -0.00001 -0.00023 -0.00024 2.89417 R7 2.06948 0.00005 0.00001 0.00020 0.00022 2.06970 R8 3.76842 0.00012 -0.00003 0.00093 0.00090 3.76932 R9 2.05136 -0.00003 0.00000 -0.00011 -0.00011 2.05125 R10 2.05216 0.00003 -0.00002 0.00012 0.00010 2.05226 R11 2.06499 -0.00004 0.00000 -0.00012 -0.00011 2.06488 R12 2.06310 0.00007 -0.00002 0.00027 0.00025 2.06335 R13 2.06005 -0.00001 0.00002 -0.00010 -0.00008 2.05997 A1 1.93452 -0.00003 0.00003 -0.00032 -0.00029 1.93423 A2 1.94988 0.00003 -0.00006 -0.00005 -0.00010 1.94978 A3 1.93028 0.00002 0.00004 0.00046 0.00049 1.93078 A4 1.87978 -0.00000 0.00002 0.00001 0.00003 1.87981 A5 1.88296 0.00001 -0.00003 0.00009 0.00006 1.88302 A6 1.88398 -0.00003 0.00001 -0.00019 -0.00019 1.88379 A7 1.90344 0.00004 -0.00010 0.00103 0.00092 1.90436 A8 1.92627 0.00039 0.00123 0.00037 0.00160 1.92787 A9 1.88250 -0.00029 -0.00098 -0.00051 -0.00150 1.88100 A10 2.03101 -0.00026 0.00005 -0.00100 -0.00096 2.03004 A11 1.84889 0.00005 -0.00028 0.00002 -0.00026 1.84863 A12 1.86468 0.00004 -0.00008 0.00005 -0.00002 1.86467 A13 2.05046 -0.00011 -0.00004 -0.00016 -0.00021 2.05024 A14 1.95453 -0.00009 -0.00061 0.00064 0.00002 1.95455 A15 1.94906 0.00005 0.00069 -0.00070 -0.00002 1.94904 A16 1.80408 -0.00019 -0.00107 -0.00027 -0.00136 1.80272 A17 1.79181 0.00033 0.00110 0.00021 0.00130 1.79311 A18 1.90002 0.00003 -0.00000 0.00031 0.00031 1.90033 A19 1.90886 -0.00001 -0.00001 0.00021 0.00019 1.90905 A20 1.94547 -0.00000 0.00001 -0.00006 -0.00006 1.94541 A21 1.95338 0.00003 -0.00001 0.00002 0.00001 1.95340 A22 1.88601 0.00001 0.00002 -0.00009 -0.00006 1.88595 A23 1.88663 0.00001 -0.00002 0.00032 0.00030 1.88694 A24 1.88132 -0.00003 0.00001 -0.00039 -0.00038 1.88094 D1 -3.03796 0.00002 0.00022 -0.00085 -0.00062 -3.03858 D2 0.99353 0.00004 -0.00066 -0.00060 -0.00126 0.99227 D3 -1.03761 -0.00006 -0.00068 -0.00057 -0.00125 -1.03886 D4 -0.94139 0.00001 0.00023 -0.00109 -0.00086 -0.94225 D5 3.09010 0.00003 -0.00065 -0.00084 -0.00150 3.08860 D6 1.05896 -0.00006 -0.00068 -0.00081 -0.00148 1.05748 D7 1.15761 0.00001 0.00023 -0.00105 -0.00083 1.15678 D8 -1.09408 0.00003 -0.00065 -0.00081 -0.00147 -1.09555 D9 -3.12522 -0.00006 -0.00068 -0.00077 -0.00145 -3.12667 D10 -2.19911 -0.00064 0.00000 0.00000 0.00000 -2.19911 D11 2.00000 -0.00023 0.00203 -0.00004 0.00199 2.00199 D12 -0.13606 -0.00024 0.00197 -0.00039 0.00158 -0.13448 D13 -0.00683 -0.00029 0.00161 0.00060 0.00221 -0.00462 D14 -2.09091 0.00013 0.00364 0.00056 0.00420 -2.08671 D15 2.05622 0.00011 0.00358 0.00021 0.00379 2.06001 D16 2.06206 -0.00035 0.00134 0.00009 0.00143 2.06349 D17 -0.02201 0.00006 0.00337 0.00005 0.00342 -0.01860 D18 -2.15807 0.00005 0.00331 -0.00031 0.00301 -2.15506 D19 -1.00902 0.00011 -0.00005 0.00219 0.00214 -1.00688 D20 1.07544 0.00011 -0.00003 0.00217 0.00215 1.07759 D21 -3.09924 0.00009 -0.00001 0.00163 0.00162 -3.09761 D22 3.09346 -0.00007 -0.00099 0.00126 0.00026 3.09372 D23 -1.10527 -0.00008 -0.00097 0.00124 0.00027 -1.10500 D24 1.00324 -0.00009 -0.00095 0.00070 -0.00025 1.00299 D25 1.03319 -0.00001 -0.00061 0.00180 0.00119 1.03438 D26 3.11765 -0.00001 -0.00059 0.00178 0.00120 3.11885 D27 -1.05703 -0.00003 -0.00057 0.00125 0.00067 -1.05635 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.005467 0.001800 NO RMS Displacement 0.001667 0.001200 NO Predicted change in Energy=-1.150955D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094557 -0.814377 -0.015143 2 6 0 0.111030 0.073371 1.221017 3 6 0 1.605489 0.036452 1.629323 4 35 0 2.032732 -0.463284 3.512485 5 6 0 -0.900247 -0.287216 2.313206 6 1 0 -1.116983 -0.727476 -0.389958 7 1 0 0.582108 -0.538626 -0.828138 8 1 0 0.085004 -1.865089 0.230824 9 1 0 -1.913636 -0.177930 1.919426 10 1 0 -0.776455 -1.319321 2.647320 11 1 0 -0.804299 0.358792 3.185997 12 1 0 -0.094672 1.108263 0.927366 13 1 0 2.082389 1.004686 1.513801 14 1 0 2.160207 -0.699338 1.054590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535725 0.000000 3 C 2.513630 1.549672 0.000000 4 Br 4.134342 3.038382 1.994636 0.000000 5 C 2.519572 1.531529 2.617473 3.173584 0.000000 6 H 1.092425 2.178213 3.474613 5.021908 2.747344 7 H 1.093103 2.189860 2.723442 4.577225 3.482617 8 H 1.093956 2.176875 2.807763 4.065464 2.792261 9 H 2.730690 2.156432 3.537564 4.265335 1.092686 10 H 2.794399 2.182100 2.923713 3.061510 1.091878 11 H 3.482436 2.186422 2.886904 2.971725 1.090090 12 H 2.141230 1.095238 2.128865 3.698438 2.125292 13 H 3.222694 2.199847 1.085475 2.480351 3.347264 14 H 2.498305 2.196339 1.086010 2.472492 3.334717 6 7 8 9 10 6 H 0.000000 7 H 1.764816 0.000000 8 H 1.767572 1.768620 0.000000 9 H 2.503979 3.729336 3.113269 0.000000 10 H 3.113085 3.812347 2.622867 1.767988 0.000000 11 H 3.750361 4.340595 3.803887 1.767173 1.762672 12 H 2.480000 2.500413 3.059130 2.438669 3.052251 13 H 4.106174 3.180775 3.724404 4.187043 3.854720 14 H 3.581548 2.461888 2.518736 4.197142 3.397816 11 12 13 14 11 H 0.000000 12 H 2.483283 0.000000 13 H 3.397998 2.257039 0.000000 14 H 3.801425 2.892764 1.766530 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8113288 1.4636773 1.3008778 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.7762364860 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.79D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000632 -0.000290 -0.000049 Rot= 1.000000 -0.000033 0.000202 0.000187 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04111013 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080747 0.000366681 -0.000292134 2 6 -0.000110875 -0.000308642 0.000441470 3 6 0.000041088 -0.000451100 -0.000260339 4 35 -0.000012036 0.000370305 0.000111767 5 6 -0.000002079 -0.000007033 0.000002905 6 1 0.000003893 0.000004571 0.000001943 7 1 -0.000000736 0.000000430 0.000000914 8 1 0.000002137 0.000002293 -0.000002381 9 1 -0.000004859 0.000004777 0.000000727 10 1 -0.000004522 0.000008075 -0.000006159 11 1 -0.000000389 0.000003261 -0.000000477 12 1 0.000006497 0.000011869 0.000005280 13 1 -0.000003303 -0.000001571 -0.000005564 14 1 0.000004438 -0.000003916 0.000002046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451100 RMS 0.000150561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000488342 RMS 0.000100050 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 66 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.15D-06 DEPred=-1.15D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-02 DXNew= 1.0163D+00 3.1084D-02 Trust test= 1.00D+00 RLast= 1.04D-02 DXMaxT set to 6.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00261 0.00341 0.01244 0.03947 0.04169 Eigenvalues --- 0.04317 0.04531 0.04612 0.04682 0.04932 Eigenvalues --- 0.04978 0.10993 0.12045 0.12289 0.13049 Eigenvalues --- 0.13311 0.14038 0.14542 0.15099 0.16851 Eigenvalues --- 0.17412 0.18686 0.23753 0.28192 0.28601 Eigenvalues --- 0.32578 0.33329 0.33522 0.33876 0.34003 Eigenvalues --- 0.34050 0.34331 0.34692 0.34945 0.35277 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.93145979D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01253 -0.01253 Iteration 1 RMS(Cart)= 0.00026732 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90210 0.00001 0.00000 0.00002 0.00002 2.90212 R2 2.06438 -0.00000 -0.00000 -0.00001 -0.00001 2.06437 R3 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06566 R4 2.06728 -0.00000 -0.00000 -0.00001 -0.00001 2.06727 R5 2.92846 -0.00001 -0.00001 -0.00005 -0.00006 2.92840 R6 2.89417 0.00000 -0.00000 0.00000 -0.00000 2.89417 R7 2.06970 0.00001 0.00000 0.00004 0.00004 2.06974 R8 3.76932 0.00001 0.00001 0.00005 0.00006 3.76938 R9 2.05125 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R10 2.05226 0.00000 0.00000 0.00002 0.00002 2.05228 R11 2.06488 0.00000 -0.00000 0.00001 0.00001 2.06489 R12 2.06335 -0.00001 0.00000 -0.00003 -0.00003 2.06332 R13 2.05997 0.00000 -0.00000 0.00000 0.00000 2.05998 A1 1.93423 -0.00001 -0.00000 -0.00005 -0.00005 1.93417 A2 1.94978 -0.00000 -0.00000 -0.00002 -0.00002 1.94976 A3 1.93078 0.00000 0.00001 0.00003 0.00004 1.93082 A4 1.87981 0.00000 0.00000 -0.00001 -0.00001 1.87980 A5 1.88302 0.00000 0.00000 0.00005 0.00005 1.88307 A6 1.88379 -0.00000 -0.00000 -0.00000 -0.00000 1.88379 A7 1.90436 -0.00005 0.00001 0.00008 0.00010 1.90446 A8 1.92787 0.00019 0.00002 0.00005 0.00007 1.92794 A9 1.88100 -0.00015 -0.00002 -0.00001 -0.00003 1.88098 A10 2.03004 -0.00000 -0.00001 0.00013 0.00011 2.03016 A11 1.84863 -0.00001 -0.00000 -0.00018 -0.00019 1.84845 A12 1.86467 0.00000 -0.00000 -0.00010 -0.00010 1.86457 A13 2.05024 0.00002 -0.00000 0.00006 0.00006 2.05030 A14 1.95455 -0.00011 0.00000 -0.00006 -0.00006 1.95449 A15 1.94904 0.00010 -0.00000 0.00004 0.00004 1.94909 A16 1.80272 -0.00017 -0.00002 0.00005 0.00003 1.80275 A17 1.79311 0.00016 0.00002 -0.00007 -0.00006 1.79305 A18 1.90033 0.00000 0.00000 -0.00003 -0.00002 1.90031 A19 1.90905 0.00000 0.00000 -0.00002 -0.00002 1.90903 A20 1.94541 0.00000 -0.00000 0.00005 0.00005 1.94545 A21 1.95340 -0.00000 0.00000 -0.00003 -0.00003 1.95336 A22 1.88595 -0.00000 -0.00000 0.00001 0.00000 1.88595 A23 1.88694 -0.00000 0.00000 -0.00005 -0.00004 1.88689 A24 1.88094 0.00000 -0.00000 0.00005 0.00004 1.88098 D1 -3.03858 0.00007 -0.00001 0.00000 -0.00000 -3.03859 D2 0.99227 -0.00003 -0.00002 -0.00027 -0.00028 0.99199 D3 -1.03886 -0.00004 -0.00002 -0.00017 -0.00019 -1.03904 D4 -0.94225 0.00007 -0.00001 -0.00006 -0.00007 -0.94232 D5 3.08860 -0.00003 -0.00002 -0.00032 -0.00034 3.08826 D6 1.05748 -0.00005 -0.00002 -0.00023 -0.00025 1.05723 D7 1.15678 0.00007 -0.00001 -0.00005 -0.00006 1.15673 D8 -1.09555 -0.00003 -0.00002 -0.00032 -0.00033 -1.09588 D9 -3.12667 -0.00005 -0.00002 -0.00022 -0.00024 -3.12691 D10 -2.19911 -0.00049 0.00000 0.00000 -0.00000 -2.19911 D11 2.00199 -0.00018 0.00002 -0.00006 -0.00004 2.00195 D12 -0.13448 -0.00018 0.00002 -0.00002 0.00000 -0.13448 D13 -0.00462 -0.00028 0.00003 0.00024 0.00027 -0.00435 D14 -2.08671 0.00003 0.00005 0.00018 0.00023 -2.08647 D15 2.06001 0.00003 0.00005 0.00022 0.00027 2.06028 D16 2.06349 -0.00029 0.00002 0.00006 0.00008 2.06357 D17 -0.01860 0.00002 0.00004 0.00000 0.00004 -0.01855 D18 -2.15506 0.00002 0.00004 0.00004 0.00008 -2.15498 D19 -1.00688 0.00005 0.00003 -0.00049 -0.00047 -1.00735 D20 1.07759 0.00005 0.00003 -0.00047 -0.00044 1.07714 D21 -3.09761 0.00006 0.00002 -0.00040 -0.00038 -3.09799 D22 3.09372 -0.00004 0.00000 -0.00075 -0.00075 3.09297 D23 -1.10500 -0.00004 0.00000 -0.00073 -0.00073 -1.10573 D24 1.00299 -0.00003 -0.00000 -0.00066 -0.00066 1.00232 D25 1.03438 -0.00002 0.00001 -0.00053 -0.00051 1.03387 D26 3.11885 -0.00002 0.00002 -0.00051 -0.00049 3.11836 D27 -1.05635 -0.00002 0.00001 -0.00043 -0.00043 -1.05678 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001146 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-1.666064D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5357 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0924 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,8) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5497 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5315 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0952 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9946 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0855 -DE/DX = 0.0 ! ! R10 R(3,14) 1.086 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0927 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0919 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0901 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.8231 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.7141 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.6254 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.7049 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.8888 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9334 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.1118 -DE/DX = -0.0001 ! ! A8 A(1,2,5) 110.4588 -DE/DX = 0.0002 ! ! A9 A(1,2,12) 107.7735 -DE/DX = -0.0001 ! ! A10 A(3,2,5) 116.3129 -DE/DX = 0.0 ! ! A11 A(3,2,12) 105.9189 -DE/DX = 0.0 ! ! A12 A(5,2,12) 106.8375 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.4702 -DE/DX = 0.0 ! ! A14 A(2,3,13) 111.9874 -DE/DX = -0.0001 ! ! A15 A(2,3,14) 111.6719 -DE/DX = 0.0001 ! ! A16 A(4,3,13) 103.2883 -DE/DX = -0.0002 ! ! A17 A(4,3,14) 102.7375 -DE/DX = 0.0002 ! ! A18 A(13,3,14) 108.8811 -DE/DX = 0.0 ! ! A19 A(2,5,9) 109.3805 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.4636 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.9214 -DE/DX = 0.0 ! ! A22 A(9,5,10) 108.057 -DE/DX = 0.0 ! ! A23 A(9,5,11) 108.1135 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.77 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -174.0981 -DE/DX = 0.0001 ! ! D2 D(6,1,2,5) 56.8529 -DE/DX = 0.0 ! ! D3 D(6,1,2,12) -59.522 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -53.9871 -DE/DX = 0.0001 ! ! D5 D(7,1,2,5) 176.9639 -DE/DX = 0.0 ! ! D6 D(7,1,2,12) 60.589 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) 66.2789 -DE/DX = 0.0001 ! ! D8 D(8,1,2,5) -62.7702 -DE/DX = 0.0 ! ! D9 D(8,1,2,12) -179.1451 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -125.9998 -DE/DX = -0.0005 ! ! D11 D(1,2,3,13) 114.7055 -DE/DX = -0.0002 ! ! D12 D(1,2,3,14) -7.7051 -DE/DX = -0.0002 ! ! D13 D(5,2,3,4) -0.2648 -DE/DX = -0.0003 ! ! D14 D(5,2,3,13) -119.5596 -DE/DX = 0.0 ! ! D15 D(5,2,3,14) 118.0298 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 118.2293 -DE/DX = -0.0003 ! ! D17 D(12,2,3,13) -1.0655 -DE/DX = 0.0 ! ! D18 D(12,2,3,14) -123.4761 -DE/DX = 0.0 ! ! D19 D(1,2,5,9) -57.69 -DE/DX = 0.0001 ! ! D20 D(1,2,5,10) 61.7411 -DE/DX = 0.0001 ! ! D21 D(1,2,5,11) -177.4802 -DE/DX = 0.0001 ! ! D22 D(3,2,5,9) 177.2571 -DE/DX = 0.0 ! ! D23 D(3,2,5,10) -63.3118 -DE/DX = 0.0 ! ! D24 D(3,2,5,11) 57.4669 -DE/DX = 0.0 ! ! D25 D(12,2,5,9) 59.2656 -DE/DX = 0.0 ! ! D26 D(12,2,5,10) 178.6967 -DE/DX = 0.0 ! ! D27 D(12,2,5,11) -60.5246 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00778439 RMS(Int)= 0.00621710 Iteration 2 RMS(Cart)= 0.00007108 RMS(Int)= 0.00621687 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00621687 Iteration 1 RMS(Cart)= 0.00487886 RMS(Int)= 0.00389550 Iteration 2 RMS(Cart)= 0.00305745 RMS(Int)= 0.00432717 Iteration 3 RMS(Cart)= 0.00191567 RMS(Int)= 0.00495651 Iteration 4 RMS(Cart)= 0.00120014 RMS(Int)= 0.00544496 Iteration 5 RMS(Cart)= 0.00075182 RMS(Int)= 0.00577820 Iteration 6 RMS(Cart)= 0.00047095 RMS(Int)= 0.00599575 Iteration 7 RMS(Cart)= 0.00029500 RMS(Int)= 0.00613509 Iteration 8 RMS(Cart)= 0.00018478 RMS(Int)= 0.00622349 Iteration 9 RMS(Cart)= 0.00011574 RMS(Int)= 0.00627928 Iteration 10 RMS(Cart)= 0.00007250 RMS(Int)= 0.00631438 Iteration 11 RMS(Cart)= 0.00004541 RMS(Int)= 0.00633643 Iteration 12 RMS(Cart)= 0.00002844 RMS(Int)= 0.00635026 Iteration 13 RMS(Cart)= 0.00001782 RMS(Int)= 0.00635894 Iteration 14 RMS(Cart)= 0.00001116 RMS(Int)= 0.00636437 Iteration 15 RMS(Cart)= 0.00000699 RMS(Int)= 0.00636778 Iteration 16 RMS(Cart)= 0.00000438 RMS(Int)= 0.00636991 Iteration 17 RMS(Cart)= 0.00000274 RMS(Int)= 0.00637125 Iteration 18 RMS(Cart)= 0.00000172 RMS(Int)= 0.00637209 Iteration 19 RMS(Cart)= 0.00000108 RMS(Int)= 0.00637261 Iteration 20 RMS(Cart)= 0.00000067 RMS(Int)= 0.00637294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097184 -0.820712 -0.002415 2 6 0 0.115664 0.087976 1.217230 3 6 0 1.608516 0.056541 1.631713 4 35 0 2.034908 -0.514060 3.494990 5 6 0 -0.900031 -0.283985 2.301483 6 1 0 -1.122176 -0.741088 -0.371789 7 1 0 0.573740 -0.558006 -0.824451 8 1 0 0.085167 -1.866967 0.259982 9 1 0 -1.911626 -0.180198 1.901621 10 1 0 -0.771186 -1.316497 2.632372 11 1 0 -0.814216 0.359285 3.177355 12 1 0 -0.094240 1.123478 0.928663 13 1 0 2.093745 1.021674 1.525235 14 1 0 2.157028 -0.678534 1.050126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535757 0.000000 3 C 2.519793 1.549642 0.000000 4 Br 4.107516 3.038772 1.994792 0.000000 5 C 2.498116 1.531534 2.618655 3.176675 0.000000 6 H 1.092423 2.178205 3.479499 4.997069 2.721154 7 H 1.093113 2.189882 2.735173 4.560100 3.466778 8 H 1.093963 2.176937 2.811070 4.012122 2.764810 9 H 2.706993 2.156436 3.538403 4.269124 1.092697 10 H 2.764450 2.182126 2.923958 3.043383 1.091865 11 H 3.466621 2.186408 2.889687 2.996853 1.090097 12 H 2.155641 1.095261 2.128852 3.714948 2.124826 13 H 3.244729 2.208951 1.085480 2.498374 3.357082 14 H 2.491892 2.186922 1.086022 2.453431 3.326736 6 7 8 9 10 6 H 0.000000 7 H 1.764809 0.000000 8 H 1.767602 1.768637 0.000000 9 H 2.471077 3.708268 3.086641 0.000000 10 H 3.078843 3.785995 2.581587 1.767986 0.000000 11 H 3.728550 4.333855 3.778380 1.767159 1.762697 12 H 2.494882 2.519325 3.069541 2.439080 3.051943 13 H 4.128944 3.213538 3.738916 4.198709 3.860132 14 H 3.574764 2.456699 2.515811 4.186565 3.388943 11 12 13 14 11 H 0.000000 12 H 2.481728 0.000000 13 H 3.409471 2.270141 0.000000 14 H 3.798745 2.886210 1.766477 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7644914 1.4692113 1.3109399 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 329.0452641967 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.79D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.003077 0.024431 -0.002978 Rot= 0.999975 -0.005649 -0.001274 0.003935 Ang= -0.80 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) = -2732.04080907 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001696330 0.002273544 -0.002193802 2 6 -0.001617368 -0.001971698 0.002224983 3 6 0.000022417 -0.004823960 -0.001937115 4 35 -0.000205688 0.001846976 0.000694994 5 6 0.000210530 0.001522960 0.002001413 6 1 0.000105005 0.000036628 0.000064565 7 1 -0.000029699 -0.000237575 -0.000323261 8 1 0.000068710 0.000268114 0.000255649 9 1 0.000107020 0.000099679 0.000037399 10 1 0.000073262 0.000154658 -0.000105978 11 1 -0.000203847 -0.000025744 0.000382150 12 1 -0.000158579 -0.000620061 -0.001380818 13 1 -0.000615255 0.000312771 0.001428031 14 1 0.000547160 0.001163708 -0.001148210 ------------------------------------------------------------------- Cartesian Forces: Max 0.004823960 RMS 0.001291166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003459789 RMS 0.000876080 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 67 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00260 0.00341 0.01239 0.03941 0.04176 Eigenvalues --- 0.04323 0.04532 0.04613 0.04682 0.04927 Eigenvalues --- 0.04978 0.11000 0.12042 0.12298 0.13054 Eigenvalues --- 0.13323 0.14036 0.14544 0.15102 0.16839 Eigenvalues --- 0.17416 0.18679 0.23756 0.28183 0.28598 Eigenvalues --- 0.32568 0.33329 0.33523 0.33876 0.33996 Eigenvalues --- 0.34051 0.34330 0.34690 0.34950 0.35268 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.82632791D-04 EMin= 2.60449813D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02713147 RMS(Int)= 0.00064553 Iteration 2 RMS(Cart)= 0.00065168 RMS(Int)= 0.00009970 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00009970 Iteration 1 RMS(Cart)= 0.00000622 RMS(Int)= 0.00000498 Iteration 2 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000553 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000634 Iteration 4 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000696 Iteration 5 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90216 0.00010 0.00000 -0.00076 -0.00076 2.90140 R2 2.06438 -0.00012 0.00000 -0.00011 -0.00011 2.06427 R3 2.06568 0.00017 0.00000 -0.00029 -0.00029 2.06539 R4 2.06729 -0.00018 0.00000 0.00009 0.00009 2.06738 R5 2.92840 -0.00047 0.00000 0.00001 0.00001 2.92841 R6 2.89418 0.00109 0.00000 -0.00045 -0.00045 2.89373 R7 2.06974 -0.00019 0.00000 0.00092 0.00092 2.07066 R8 3.76961 0.00008 0.00000 0.00097 0.00097 3.77058 R9 2.05126 -0.00014 0.00000 -0.00015 -0.00015 2.05112 R10 2.05228 0.00010 0.00000 0.00000 0.00000 2.05229 R11 2.06490 -0.00010 0.00000 0.00008 0.00008 2.06498 R12 2.06333 -0.00017 0.00000 -0.00057 -0.00057 2.06275 R13 2.05999 0.00028 0.00000 0.00039 0.00039 2.06037 A1 1.93418 -0.00008 0.00000 -0.00030 -0.00030 1.93388 A2 1.94976 0.00064 0.00000 -0.00128 -0.00128 1.94848 A3 1.93082 -0.00058 0.00000 0.00152 0.00152 1.93234 A4 1.87979 -0.00018 0.00000 0.00029 0.00028 1.88007 A5 1.88306 0.00023 0.00000 -0.00017 -0.00017 1.88289 A6 1.88380 -0.00003 0.00000 -0.00004 -0.00004 1.88375 A7 1.91126 -0.00138 0.00000 -0.00032 -0.00062 1.91065 A8 1.90352 0.00346 0.00000 0.02936 0.02938 1.93289 A9 1.90033 -0.00146 0.00000 -0.02292 -0.02294 1.87740 A10 2.03152 -0.00135 0.00000 0.00053 0.00028 2.03181 A11 1.84863 0.00097 0.00000 -0.00796 -0.00807 1.84056 A12 1.86402 -0.00040 0.00000 -0.00243 -0.00223 1.86179 A13 2.05055 -0.00025 0.00000 -0.00054 -0.00084 2.04971 A14 1.96748 -0.00100 0.00000 -0.01384 -0.01398 1.95350 A15 1.93590 0.00109 0.00000 0.01554 0.01545 1.95135 A16 1.82390 -0.00097 0.00000 -0.02422 -0.02453 1.79936 A17 1.77077 0.00131 0.00000 0.02496 0.02473 1.79550 A18 1.90023 -0.00005 0.00000 0.00015 0.00025 1.90047 A19 1.90904 -0.00011 0.00000 0.00003 0.00003 1.90907 A20 1.94545 -0.00023 0.00000 0.00028 0.00028 1.94573 A21 1.95336 0.00052 0.00000 -0.00047 -0.00047 1.95290 A22 1.88595 0.00012 0.00000 0.00051 0.00051 1.88646 A23 1.88689 -0.00017 0.00000 -0.00058 -0.00058 1.88631 A24 1.88099 -0.00014 0.00000 0.00024 0.00024 1.88122 D1 -3.04709 -0.00003 0.00000 0.00577 0.00579 -3.04129 D2 0.99469 0.00018 0.00000 -0.01600 -0.01613 0.97856 D3 -1.03326 -0.00044 0.00000 -0.01661 -0.01650 -1.04976 D4 -0.95083 0.00012 0.00000 0.00507 0.00509 -0.94573 D5 3.09095 0.00033 0.00000 -0.01670 -0.01683 3.07412 D6 1.06301 -0.00029 0.00000 -0.01731 -0.01721 1.04580 D7 1.14823 0.00011 0.00000 0.00519 0.00521 1.15344 D8 -1.09318 0.00033 0.00000 -0.01658 -0.01671 -1.10989 D9 -3.12112 -0.00030 0.00000 -0.01719 -0.01709 -3.13821 D10 -2.13629 -0.00310 0.00000 0.00000 0.00001 -2.13628 D11 2.02458 -0.00069 0.00000 0.04611 0.04604 2.07062 D12 -0.11144 -0.00071 0.00000 0.04438 0.04449 -0.06695 D13 0.03214 -0.00061 0.00000 0.03990 0.03982 0.07196 D14 -2.09018 0.00180 0.00000 0.08601 0.08585 -2.00432 D15 2.05698 0.00178 0.00000 0.08428 0.08431 2.14129 D16 2.10031 -0.00122 0.00000 0.03141 0.03141 2.13172 D17 -0.02201 0.00120 0.00000 0.07752 0.07745 0.05544 D18 -2.15803 0.00117 0.00000 0.07579 0.07590 -2.08213 D19 -1.01411 0.00006 0.00000 -0.00200 -0.00196 -1.01607 D20 1.07038 -0.00000 0.00000 -0.00118 -0.00114 1.06924 D21 -3.10475 0.00002 0.00000 -0.00100 -0.00096 -3.10571 D22 3.09669 0.00005 0.00000 -0.02661 -0.02668 3.07001 D23 -1.10201 -0.00002 0.00000 -0.02579 -0.02586 -1.12787 D24 1.00604 0.00000 0.00000 -0.02561 -0.02568 0.98036 D25 1.03692 -0.00008 0.00000 -0.01506 -0.01503 1.02189 D26 3.12141 -0.00015 0.00000 -0.01424 -0.01420 3.10721 D27 -1.05372 -0.00012 0.00000 -0.01406 -0.01403 -1.06775 Item Value Threshold Converged? Maximum Force 0.002257 0.000450 NO RMS Force 0.000609 0.000300 NO Maximum Displacement 0.087102 0.001800 NO RMS Displacement 0.027115 0.001200 NO Predicted change in Energy=-3.031101D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093031 -0.831434 -0.010905 2 6 0 0.111723 0.066937 1.217233 3 6 0 1.605301 0.045412 1.629756 4 35 0 2.037733 -0.540168 3.487536 5 6 0 -0.902592 -0.272778 2.312966 6 1 0 -1.117426 -0.753516 -0.382127 7 1 0 0.578724 -0.556344 -0.827992 8 1 0 0.094258 -1.879504 0.240754 9 1 0 -1.915039 -0.152688 1.919762 10 1 0 -0.791794 -1.303562 2.654602 11 1 0 -0.797159 0.378850 3.180736 12 1 0 -0.091459 1.098837 0.909726 13 1 0 2.056183 1.031004 1.571328 14 1 0 2.182688 -0.642140 1.018739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535356 0.000000 3 C 2.518921 1.549650 0.000000 4 Br 4.106590 3.038481 1.995306 0.000000 5 C 2.523463 1.531298 2.618692 3.177519 0.000000 6 H 1.092365 2.177590 3.478391 4.997483 2.746050 7 H 1.092960 2.188496 2.730659 4.555519 3.484298 8 H 1.094012 2.177717 2.813873 4.014040 2.805235 9 H 2.740051 2.156281 3.537815 4.269949 1.092739 10 H 2.795730 2.181890 2.935320 3.046764 1.091562 11 H 3.485278 2.186025 2.878982 2.995886 1.090303 12 H 2.138577 1.095747 2.123004 3.723560 2.123287 13 H 3.254421 2.199030 1.085403 2.478059 3.317262 14 H 2.504975 2.197973 1.086023 2.475150 3.366067 6 7 8 9 10 6 H 0.000000 7 H 1.764822 0.000000 8 H 1.767486 1.768525 0.000000 9 H 2.509157 3.732552 3.136596 0.000000 10 H 3.103274 3.816428 2.635045 1.768101 0.000000 11 H 3.752175 4.340224 3.812910 1.766987 1.762770 12 H 2.480464 2.491674 3.058191 2.431446 3.050670 13 H 4.131862 3.234083 3.753750 4.158501 3.838575 14 H 3.586863 2.447546 2.549093 4.224070 3.458478 11 12 13 14 11 H 0.000000 12 H 2.484729 0.000000 13 H 3.340218 2.248263 0.000000 14 H 3.820490 2.866118 1.766570 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7025428 1.4706932 1.3103767 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.8746683601 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.89D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.002756 -0.005085 -0.000771 Rot= 0.999995 -0.001460 -0.000933 0.002544 Ang= -0.35 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04110660 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008344 -0.000206547 0.000280562 2 6 0.000111148 0.000438933 -0.000352477 3 6 0.000013322 0.000084866 0.000200995 4 35 -0.000109772 -0.000233424 -0.000144266 5 6 0.000052960 0.000129485 0.000012056 6 1 -0.000040179 -0.000051885 -0.000022343 7 1 0.000016076 0.000009971 -0.000005378 8 1 -0.000029676 -0.000016771 0.000014509 9 1 0.000045104 -0.000039845 -0.000002971 10 1 0.000041866 -0.000084940 0.000047935 11 1 0.000012024 -0.000025419 0.000018629 12 1 -0.000041824 -0.000119710 -0.000095761 13 1 0.000007026 0.000033720 0.000105345 14 1 -0.000069730 0.000081565 -0.000056835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438933 RMS 0.000127282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000356373 RMS 0.000103304 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 67 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.98D-04 DEPred=-3.03D-04 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 1.0163D+00 6.0348D-01 Trust test= 9.82D-01 RLast= 2.01D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00264 0.00342 0.01279 0.03927 0.04157 Eigenvalues --- 0.04316 0.04526 0.04612 0.04682 0.04922 Eigenvalues --- 0.04981 0.10998 0.12034 0.12245 0.13012 Eigenvalues --- 0.13310 0.14060 0.14544 0.15092 0.16837 Eigenvalues --- 0.17368 0.18681 0.23761 0.28183 0.28576 Eigenvalues --- 0.32557 0.33326 0.33519 0.33867 0.33996 Eigenvalues --- 0.34058 0.34341 0.34692 0.34907 0.35222 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.42534878D-06 EMin= 2.63757441D-03 Quartic linear search produced a step of 0.02627. Iteration 1 RMS(Cart)= 0.00201320 RMS(Int)= 0.00000403 Iteration 2 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000271 Iteration 1 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90140 -0.00005 -0.00002 -0.00011 -0.00013 2.90127 R2 2.06427 0.00004 -0.00000 0.00012 0.00012 2.06439 R3 2.06539 0.00002 -0.00001 0.00003 0.00003 2.06542 R4 2.06738 0.00001 0.00000 0.00010 0.00010 2.06749 R5 2.92841 -0.00012 0.00000 -0.00009 -0.00009 2.92832 R6 2.89373 -0.00004 -0.00001 -0.00009 -0.00010 2.89363 R7 2.07066 -0.00008 0.00002 -0.00029 -0.00027 2.07039 R8 3.77058 -0.00009 0.00003 -0.00051 -0.00048 3.77010 R9 2.05112 0.00003 -0.00000 0.00006 0.00006 2.05117 R10 2.05229 -0.00006 0.00000 -0.00020 -0.00020 2.05209 R11 2.06498 -0.00005 0.00000 -0.00014 -0.00013 2.06484 R12 2.06275 0.00010 -0.00002 0.00031 0.00030 2.06305 R13 2.06037 0.00000 0.00001 -0.00003 -0.00002 2.06035 A1 1.93388 0.00006 -0.00001 0.00052 0.00051 1.93439 A2 1.94848 -0.00002 -0.00003 -0.00011 -0.00015 1.94833 A3 1.93234 -0.00002 0.00004 -0.00010 -0.00006 1.93227 A4 1.88007 -0.00001 0.00001 0.00018 0.00018 1.88025 A5 1.88289 -0.00004 -0.00000 -0.00061 -0.00061 1.88227 A6 1.88375 0.00002 -0.00000 0.00011 0.00011 1.88386 A7 1.91065 0.00007 -0.00002 -0.00030 -0.00032 1.91032 A8 1.93289 -0.00004 0.00077 -0.00032 0.00045 1.93334 A9 1.87740 0.00004 -0.00060 -0.00033 -0.00094 1.87646 A10 2.03181 -0.00020 0.00001 -0.00116 -0.00116 2.03065 A11 1.84056 0.00011 -0.00021 0.00143 0.00121 1.84178 A12 1.86179 0.00004 -0.00006 0.00085 0.00080 1.86259 A13 2.04971 -0.00030 -0.00002 -0.00100 -0.00103 2.04869 A14 1.95350 0.00017 -0.00037 0.00046 0.00009 1.95359 A15 1.95135 -0.00010 0.00041 -0.00033 0.00007 1.95142 A16 1.79936 0.00018 -0.00064 -0.00060 -0.00125 1.79812 A17 1.79550 0.00006 0.00065 0.00120 0.00185 1.79735 A18 1.90047 0.00001 0.00001 0.00036 0.00036 1.90084 A19 1.90907 -0.00000 0.00000 0.00027 0.00027 1.90934 A20 1.94573 -0.00003 0.00001 -0.00048 -0.00048 1.94526 A21 1.95290 0.00002 -0.00001 0.00020 0.00019 1.95308 A22 1.88646 0.00001 0.00001 -0.00005 -0.00003 1.88643 A23 1.88631 0.00002 -0.00002 0.00047 0.00045 1.88676 A24 1.88122 -0.00002 0.00001 -0.00039 -0.00039 1.88084 D1 -3.04129 -0.00016 0.00015 -0.00032 -0.00017 -3.04147 D2 0.97856 0.00008 -0.00042 0.00169 0.00126 0.97982 D3 -1.04976 0.00003 -0.00043 0.00103 0.00060 -1.04916 D4 -0.94573 -0.00014 0.00013 0.00018 0.00031 -0.94542 D5 3.07412 0.00011 -0.00044 0.00219 0.00174 3.07586 D6 1.04580 0.00005 -0.00045 0.00153 0.00108 1.04688 D7 1.15344 -0.00014 0.00014 0.00017 0.00031 1.15375 D8 -1.10989 0.00010 -0.00044 0.00218 0.00174 -1.10815 D9 -3.13821 0.00005 -0.00045 0.00152 0.00108 -3.13713 D10 -2.13628 0.00036 0.00000 0.00000 -0.00000 -2.13628 D11 2.07062 0.00020 0.00121 0.00117 0.00238 2.07300 D12 -0.06695 0.00014 0.00117 0.00061 0.00178 -0.06517 D13 0.07196 0.00020 0.00105 -0.00164 -0.00060 0.07136 D14 -2.00432 0.00005 0.00226 -0.00047 0.00178 -2.00254 D15 2.14129 -0.00001 0.00221 -0.00103 0.00119 2.14247 D16 2.13172 0.00022 0.00083 -0.00022 0.00060 2.13233 D17 0.05544 0.00007 0.00203 0.00095 0.00298 0.05842 D18 -2.08213 0.00000 0.00199 0.00039 0.00239 -2.07975 D19 -1.01607 -0.00003 -0.00005 0.00373 0.00368 -1.01239 D20 1.06924 -0.00003 -0.00003 0.00355 0.00352 1.07276 D21 -3.10571 -0.00006 -0.00003 0.00284 0.00282 -3.10290 D22 3.07001 0.00007 -0.00070 0.00538 0.00468 3.07469 D23 -1.12787 0.00007 -0.00068 0.00520 0.00452 -1.12335 D24 0.98036 0.00004 -0.00067 0.00450 0.00382 0.98418 D25 1.02189 0.00002 -0.00039 0.00365 0.00326 1.02515 D26 3.10721 0.00001 -0.00037 0.00347 0.00310 3.11030 D27 -1.06775 -0.00001 -0.00037 0.00277 0.00240 -1.06535 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.007935 0.001800 NO RMS Displacement 0.002013 0.001200 NO Predicted change in Energy=-1.405072D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093274 -0.830860 -0.011256 2 6 0 0.111616 0.067442 1.216821 3 6 0 1.605081 0.044655 1.629504 4 35 0 2.034754 -0.541438 3.487489 5 6 0 -0.901712 -0.272378 2.313361 6 1 0 -1.117470 -0.752789 -0.383181 7 1 0 0.579248 -0.556365 -0.827931 8 1 0 0.092953 -1.879102 0.240718 9 1 0 -1.914533 -0.156389 1.920090 10 1 0 -0.787595 -1.302200 2.657298 11 1 0 -0.797825 0.381163 3.179862 12 1 0 -0.091723 1.098897 0.908437 13 1 0 2.056288 1.030267 1.573400 14 1 0 2.182300 -0.641997 1.017504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535285 0.000000 3 C 2.518537 1.549601 0.000000 4 Br 4.105299 3.037289 1.995052 0.000000 5 C 2.523750 1.531244 2.617667 3.173925 0.000000 6 H 1.092429 2.177944 3.478376 4.996325 2.747487 7 H 1.092974 2.188339 2.729935 4.554291 3.484481 8 H 1.094067 2.177650 2.813556 4.012662 2.804776 9 H 2.738977 2.156379 3.537308 4.266365 1.092668 10 H 2.797396 2.181622 2.931771 3.038688 1.091718 11 H 3.485488 2.186100 2.879376 2.994884 1.090290 12 H 2.137709 1.095604 2.123796 3.723454 2.123744 13 H 3.255080 2.199075 1.085434 2.476784 3.315749 14 H 2.504447 2.197899 1.085917 2.476430 3.365559 6 7 8 9 10 6 H 0.000000 7 H 1.765003 0.000000 8 H 1.767188 1.768651 0.000000 9 H 2.509195 3.732365 3.133374 0.000000 10 H 3.107279 3.817244 2.635914 1.768149 0.000000 11 H 3.752772 4.340242 3.813247 1.767209 1.762637 12 H 2.479753 2.490998 3.057521 2.433479 3.050905 13 H 4.132825 3.235033 3.754351 4.158818 3.834437 14 H 3.586457 2.445964 2.549352 4.223093 3.456164 11 12 13 14 11 H 0.000000 12 H 2.484571 0.000000 13 H 3.338865 2.249631 0.000000 14 H 3.821491 2.865971 1.766739 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7039227 1.4722042 1.3116411 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.9756357773 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.88D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000204 0.000716 -0.001016 Rot= 1.000000 -0.000089 0.000242 0.000239 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04110783 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085887 -0.000378561 0.000285165 2 6 0.000117227 0.000270854 -0.000402148 3 6 -0.000081626 0.000430334 0.000294887 4 35 0.000046917 -0.000347226 -0.000115014 5 6 0.000008531 -0.000024181 -0.000022017 6 1 -0.000004008 0.000003188 -0.000004817 7 1 -0.000004753 0.000003044 -0.000004986 8 1 0.000005170 0.000002989 -0.000006337 9 1 0.000000044 0.000007213 -0.000003551 10 1 -0.000011624 0.000010846 -0.000005321 11 1 -0.000002346 0.000001824 -0.000001503 12 1 0.000007131 0.000006163 -0.000001267 13 1 0.000000319 0.000012594 -0.000010584 14 1 0.000004903 0.000000921 -0.000002507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430334 RMS 0.000146198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000463766 RMS 0.000095781 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 67 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.23D-06 DEPred=-1.41D-06 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-02 DXNew= 1.0163D+00 3.8969D-02 Trust test= 8.73D-01 RLast= 1.30D-02 DXMaxT set to 6.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00278 0.00343 0.01254 0.03912 0.04136 Eigenvalues --- 0.04325 0.04516 0.04609 0.04685 0.04938 Eigenvalues --- 0.05006 0.10971 0.12059 0.12334 0.13114 Eigenvalues --- 0.13336 0.14039 0.14547 0.15129 0.16852 Eigenvalues --- 0.17403 0.18693 0.24103 0.28235 0.28628 Eigenvalues --- 0.32881 0.33336 0.33541 0.33894 0.34000 Eigenvalues --- 0.34108 0.34301 0.34692 0.35010 0.36065 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.98045739D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.78165 0.21835 Iteration 1 RMS(Cart)= 0.00051137 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90127 0.00001 0.00003 0.00003 0.00006 2.90132 R2 2.06439 0.00001 -0.00003 0.00004 0.00002 2.06441 R3 2.06542 0.00000 -0.00001 0.00002 0.00001 2.06543 R4 2.06749 -0.00000 -0.00002 0.00000 -0.00002 2.06747 R5 2.92832 0.00002 0.00002 -0.00002 -0.00000 2.92832 R6 2.89363 -0.00002 0.00002 -0.00010 -0.00008 2.89355 R7 2.07039 0.00000 0.00006 -0.00004 0.00002 2.07041 R8 3.77010 0.00001 0.00010 -0.00015 -0.00004 3.77006 R9 2.05117 0.00001 -0.00001 0.00005 0.00004 2.05121 R10 2.05209 0.00000 0.00004 -0.00003 0.00001 2.05210 R11 2.06484 0.00000 0.00003 -0.00002 0.00001 2.06485 R12 2.06305 -0.00001 -0.00006 0.00003 -0.00003 2.06302 R13 2.06035 -0.00000 0.00001 0.00000 0.00001 2.06036 A1 1.93439 -0.00000 -0.00011 0.00008 -0.00003 1.93436 A2 1.94833 0.00000 0.00003 -0.00004 -0.00001 1.94832 A3 1.93227 0.00001 0.00001 0.00005 0.00007 1.93234 A4 1.88025 -0.00000 -0.00004 -0.00003 -0.00007 1.88018 A5 1.88227 0.00000 0.00013 -0.00008 0.00005 1.88233 A6 1.88386 -0.00000 -0.00002 0.00002 -0.00000 1.88386 A7 1.91032 0.00005 0.00007 -0.00004 0.00003 1.91036 A8 1.93334 -0.00021 -0.00010 -0.00001 -0.00011 1.93323 A9 1.87646 0.00015 0.00020 -0.00023 -0.00003 1.87643 A10 2.03065 0.00005 0.00025 -0.00005 0.00021 2.03086 A11 1.84178 -0.00001 -0.00027 0.00016 -0.00011 1.84167 A12 1.86259 -0.00001 -0.00018 0.00016 -0.00001 1.86258 A13 2.04869 0.00006 0.00022 -0.00007 0.00015 2.04884 A14 1.95359 0.00008 -0.00002 -0.00010 -0.00012 1.95348 A15 1.95142 -0.00010 -0.00002 -0.00001 -0.00003 1.95140 A16 1.79812 0.00015 0.00027 -0.00022 0.00006 1.79817 A17 1.79735 -0.00018 -0.00040 0.00041 0.00000 1.79735 A18 1.90084 0.00000 -0.00008 0.00001 -0.00007 1.90077 A19 1.90934 -0.00001 -0.00006 -0.00005 -0.00011 1.90923 A20 1.94526 0.00001 0.00010 0.00001 0.00011 1.94537 A21 1.95308 0.00000 -0.00004 0.00007 0.00002 1.95311 A22 1.88643 -0.00000 0.00001 -0.00003 -0.00002 1.88641 A23 1.88676 0.00000 -0.00010 0.00004 -0.00006 1.88670 A24 1.88084 -0.00000 0.00008 -0.00004 0.00005 1.88088 D1 -3.04147 -0.00005 0.00004 -0.00057 -0.00053 -3.04200 D2 0.97982 0.00001 -0.00027 -0.00047 -0.00075 0.97907 D3 -1.04916 0.00004 -0.00013 -0.00053 -0.00066 -1.04982 D4 -0.94542 -0.00005 -0.00007 -0.00059 -0.00066 -0.94608 D5 3.07586 0.00000 -0.00038 -0.00049 -0.00087 3.07499 D6 1.04688 0.00004 -0.00024 -0.00055 -0.00078 1.04610 D7 1.15375 -0.00005 -0.00007 -0.00056 -0.00062 1.15313 D8 -1.10815 0.00001 -0.00038 -0.00046 -0.00083 -1.10898 D9 -3.13713 0.00004 -0.00023 -0.00051 -0.00075 -3.13788 D10 -2.13628 0.00046 0.00000 0.00000 -0.00000 -2.13628 D11 2.07300 0.00016 -0.00052 0.00042 -0.00010 2.07291 D12 -0.06517 0.00018 -0.00039 0.00049 0.00010 -0.06507 D13 0.07136 0.00026 0.00013 -0.00009 0.00004 0.07140 D14 -2.00254 -0.00004 -0.00039 0.00034 -0.00005 -2.00260 D15 2.14247 -0.00002 -0.00026 0.00040 0.00014 2.14261 D16 2.13233 0.00027 -0.00013 0.00020 0.00007 2.13240 D17 0.05842 -0.00003 -0.00065 0.00063 -0.00002 0.05840 D18 -2.07975 -0.00001 -0.00052 0.00069 0.00017 -2.07958 D19 -1.01239 -0.00005 -0.00080 -0.00010 -0.00090 -1.01329 D20 1.07276 -0.00005 -0.00077 -0.00016 -0.00093 1.07183 D21 -3.10290 -0.00005 -0.00061 -0.00015 -0.00077 -3.10367 D22 3.07469 0.00002 -0.00102 0.00000 -0.00102 3.07367 D23 -1.12335 0.00002 -0.00099 -0.00006 -0.00104 -1.12439 D24 0.98418 0.00003 -0.00083 -0.00005 -0.00089 0.98329 D25 1.02515 0.00002 -0.00071 -0.00029 -0.00100 1.02416 D26 3.11030 0.00002 -0.00068 -0.00034 -0.00102 3.10928 D27 -1.06535 0.00002 -0.00052 -0.00034 -0.00086 -1.06621 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001962 0.001800 NO RMS Displacement 0.000511 0.001200 YES Predicted change in Energy=-3.803475D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093221 -0.831016 -0.011135 2 6 0 0.111675 0.067362 1.216922 3 6 0 1.605142 0.044679 1.629600 4 35 0 2.035148 -0.541251 3.487535 5 6 0 -0.901840 -0.272354 2.313260 6 1 0 -1.117597 -0.753385 -0.382683 7 1 0 0.578815 -0.556099 -0.828074 8 1 0 0.093649 -1.879177 0.240653 9 1 0 -1.914548 -0.155351 1.919984 10 1 0 -0.788582 -1.302440 2.656638 11 1 0 -0.797552 0.380670 3.180108 12 1 0 -0.091593 1.098811 0.908440 13 1 0 2.056217 1.030364 1.573316 14 1 0 2.182395 -0.641908 1.017550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535314 0.000000 3 C 2.518588 1.549600 0.000000 4 Br 4.105436 3.037407 1.995029 0.000000 5 C 2.523644 1.531201 2.617796 3.174449 0.000000 6 H 1.092438 2.177951 3.478433 4.996337 2.747008 7 H 1.092979 2.188363 2.730283 4.554735 3.484370 8 H 1.094056 2.177715 2.813362 4.012693 2.805099 9 H 2.739156 2.156265 3.537308 4.266876 1.092673 10 H 2.796923 2.181651 2.932482 3.040271 1.091702 11 H 3.485440 2.186082 2.879219 2.994769 1.090294 12 H 2.137721 1.095612 2.123717 3.723515 2.123703 13 H 3.255043 2.199007 1.085455 2.476823 3.315825 14 H 2.504472 2.197884 1.085923 2.476416 3.365700 6 7 8 9 10 6 H 0.000000 7 H 1.764967 0.000000 8 H 1.767221 1.768644 0.000000 9 H 2.508994 3.732196 3.134419 0.000000 10 H 3.105991 3.817069 2.635894 1.768127 0.000000 11 H 3.752597 4.340213 3.813337 1.767176 1.762657 12 H 2.479982 2.490714 3.057559 2.432963 3.050901 13 H 4.132891 3.235159 3.754077 4.158494 3.835159 14 H 3.586506 2.446459 2.548973 4.223277 3.456821 11 12 13 14 11 H 0.000000 12 H 2.484870 0.000000 13 H 3.338844 2.249407 0.000000 14 H 3.821309 2.865838 1.766718 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7038994 1.4720067 1.3114818 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.9640335877 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.88D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000086 -0.000167 0.000156 Rot= 1.000000 0.000024 -0.000028 -0.000025 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04110787 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079937 -0.000353420 0.000272815 2 6 0.000120162 0.000265425 -0.000430063 3 6 -0.000070241 0.000439829 0.000274603 4 35 0.000027345 -0.000348060 -0.000117047 5 6 -0.000001117 0.000000637 -0.000001017 6 1 0.000000085 -0.000000857 -0.000000748 7 1 -0.000000053 -0.000000741 -0.000000574 8 1 0.000000729 -0.000000498 0.000000202 9 1 0.000000278 -0.000001103 0.000000475 10 1 0.000001128 -0.000000440 0.000001320 11 1 -0.000000812 -0.000001024 -0.000000589 12 1 0.000001270 0.000000463 0.000000917 13 1 -0.000001104 0.000000009 -0.000001286 14 1 0.000002269 -0.000000221 0.000000992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439829 RMS 0.000145158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000460741 RMS 0.000094333 Search for a local minimum. Step number 4 out of a maximum of 74 on scan point 67 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.67D-08 DEPred=-3.80D-08 R= 9.66D-01 Trust test= 9.66D-01 RLast= 3.60D-03 DXMaxT set to 6.04D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00291 0.00347 0.01284 0.03897 0.04122 Eigenvalues --- 0.04339 0.04514 0.04610 0.04700 0.04941 Eigenvalues --- 0.05011 0.10958 0.12053 0.12305 0.12988 Eigenvalues --- 0.13288 0.14041 0.14554 0.15134 0.16873 Eigenvalues --- 0.17384 0.18683 0.24005 0.28195 0.28647 Eigenvalues --- 0.32825 0.33342 0.33528 0.33904 0.33991 Eigenvalues --- 0.34096 0.34279 0.34693 0.35037 0.35557 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-7.94553389D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.92726 0.07173 0.00101 Iteration 1 RMS(Cart)= 0.00003717 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90132 0.00000 -0.00000 0.00001 0.00000 2.90132 R2 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R3 2.06543 0.00000 -0.00000 0.00000 0.00000 2.06543 R4 2.06747 0.00000 0.00000 -0.00000 0.00000 2.06747 R5 2.92832 0.00000 0.00000 0.00000 0.00000 2.92832 R6 2.89355 0.00000 0.00001 -0.00000 0.00000 2.89355 R7 2.07041 -0.00000 -0.00000 -0.00000 -0.00000 2.07041 R8 3.77006 -0.00000 0.00000 -0.00001 -0.00000 3.77006 R9 2.05121 -0.00000 -0.00000 0.00000 -0.00000 2.05121 R10 2.05210 0.00000 -0.00000 0.00000 0.00000 2.05210 R11 2.06485 -0.00000 -0.00000 -0.00000 -0.00000 2.06485 R12 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R13 2.06036 -0.00000 -0.00000 -0.00000 -0.00000 2.06035 A1 1.93436 0.00000 0.00000 0.00000 0.00001 1.93436 A2 1.94832 0.00000 0.00000 0.00001 0.00001 1.94833 A3 1.93234 0.00000 -0.00000 0.00000 -0.00000 1.93234 A4 1.88018 -0.00000 0.00001 -0.00001 -0.00001 1.88017 A5 1.88233 -0.00000 -0.00000 0.00001 0.00000 1.88233 A6 1.88386 -0.00000 0.00000 -0.00000 -0.00000 1.88386 A7 1.91036 0.00005 -0.00000 -0.00001 -0.00001 1.91035 A8 1.93323 -0.00018 0.00001 -0.00002 -0.00001 1.93322 A9 1.87643 0.00014 0.00000 0.00002 0.00003 1.87646 A10 2.03086 0.00001 -0.00001 0.00001 -0.00000 2.03085 A11 1.84167 0.00000 0.00001 -0.00001 -0.00001 1.84166 A12 1.86258 -0.00001 0.00000 0.00001 0.00001 1.86260 A13 2.04884 0.00000 -0.00001 0.00001 0.00000 2.04884 A14 1.95348 0.00009 0.00001 -0.00002 -0.00001 1.95347 A15 1.95140 -0.00009 0.00000 0.00001 0.00001 1.95141 A16 1.79817 0.00016 -0.00000 0.00002 0.00001 1.79818 A17 1.79735 -0.00016 -0.00000 -0.00002 -0.00002 1.79733 A18 1.90077 -0.00000 0.00000 -0.00001 -0.00001 1.90076 A19 1.90923 0.00000 0.00001 0.00000 0.00001 1.90924 A20 1.94537 -0.00000 -0.00001 0.00000 -0.00001 1.94537 A21 1.95311 0.00000 -0.00000 0.00001 0.00001 1.95311 A22 1.88641 -0.00000 0.00000 -0.00000 0.00000 1.88641 A23 1.88670 -0.00000 0.00000 -0.00000 0.00000 1.88670 A24 1.88088 -0.00000 -0.00000 -0.00001 -0.00001 1.88087 D1 -3.04200 -0.00006 0.00004 -0.00003 0.00001 -3.04199 D2 0.97907 0.00002 0.00005 -0.00002 0.00004 0.97911 D3 -1.04982 0.00004 0.00005 -0.00004 0.00001 -1.04981 D4 -0.94608 -0.00006 0.00005 -0.00003 0.00001 -0.94607 D5 3.07499 0.00002 0.00006 -0.00002 0.00004 3.07503 D6 1.04610 0.00004 0.00006 -0.00004 0.00001 1.04611 D7 1.15313 -0.00006 0.00004 -0.00004 0.00001 1.15314 D8 -1.10898 0.00002 0.00006 -0.00003 0.00003 -1.10895 D9 -3.13788 0.00004 0.00005 -0.00005 0.00001 -3.13787 D10 -2.13628 0.00046 0.00000 0.00000 -0.00000 -2.13628 D11 2.07291 0.00017 0.00000 -0.00002 -0.00002 2.07289 D12 -0.06507 0.00017 -0.00001 -0.00001 -0.00001 -0.06509 D13 0.07140 0.00027 -0.00000 -0.00003 -0.00003 0.07137 D14 -2.00260 -0.00003 0.00000 -0.00005 -0.00005 -2.00264 D15 2.14261 -0.00003 -0.00001 -0.00003 -0.00005 2.14257 D16 2.13240 0.00027 -0.00001 -0.00002 -0.00002 2.13238 D17 0.05840 -0.00002 -0.00000 -0.00004 -0.00004 0.05836 D18 -2.07958 -0.00002 -0.00001 -0.00002 -0.00004 -2.07961 D19 -1.01329 -0.00005 0.00006 0.00001 0.00007 -1.01322 D20 1.07183 -0.00005 0.00006 0.00001 0.00007 1.07191 D21 -3.10367 -0.00005 0.00005 0.00001 0.00006 -3.10361 D22 3.07367 0.00003 0.00007 0.00003 0.00010 3.07377 D23 -1.12439 0.00003 0.00007 0.00003 0.00010 -1.12429 D24 0.98329 0.00003 0.00006 0.00003 0.00009 0.98338 D25 1.02416 0.00002 0.00007 0.00003 0.00010 1.02426 D26 3.10928 0.00002 0.00007 0.00004 0.00011 3.10939 D27 -1.06621 0.00002 0.00006 0.00003 0.00009 -1.06612 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000162 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-6.932490D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5353 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0924 -DE/DX = 0.0 ! ! R3 R(1,7) 1.093 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5496 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5312 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0956 -DE/DX = 0.0 ! ! R8 R(3,4) 1.995 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0855 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0859 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0927 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0917 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0903 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.8305 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.6306 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.7149 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.7264 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.8495 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9372 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.4554 -DE/DX = 0.0001 ! ! A8 A(1,2,5) 110.766 -DE/DX = -0.0002 ! ! A9 A(1,2,12) 107.5117 -DE/DX = 0.0001 ! ! A10 A(3,2,5) 116.3596 -DE/DX = 0.0 ! ! A11 A(3,2,12) 105.5199 -DE/DX = 0.0 ! ! A12 A(5,2,12) 106.7181 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.3898 -DE/DX = 0.0 ! ! A14 A(2,3,13) 111.926 -DE/DX = 0.0001 ! ! A15 A(2,3,14) 111.8068 -DE/DX = -0.0001 ! ! A16 A(4,3,13) 103.0276 -DE/DX = 0.0002 ! ! A17 A(4,3,14) 102.9807 -DE/DX = -0.0002 ! ! A18 A(13,3,14) 108.906 -DE/DX = 0.0 ! ! A19 A(2,5,9) 109.3907 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.4616 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.9048 -DE/DX = 0.0 ! ! A22 A(9,5,10) 108.0831 -DE/DX = 0.0 ! ! A23 A(9,5,11) 108.0999 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.7667 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -174.2938 -DE/DX = -0.0001 ! ! D2 D(6,1,2,5) 56.0967 -DE/DX = 0.0 ! ! D3 D(6,1,2,12) -60.1503 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -54.2065 -DE/DX = -0.0001 ! ! D5 D(7,1,2,5) 176.184 -DE/DX = 0.0 ! ! D6 D(7,1,2,12) 59.937 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) 66.0693 -DE/DX = -0.0001 ! ! D8 D(8,1,2,5) -63.5401 -DE/DX = 0.0 ! ! D9 D(8,1,2,12) -179.7872 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -122.3998 -DE/DX = 0.0005 ! ! D11 D(1,2,3,13) 118.7687 -DE/DX = 0.0002 ! ! D12 D(1,2,3,14) -3.7283 -DE/DX = 0.0002 ! ! D13 D(5,2,3,4) 4.0912 -DE/DX = 0.0003 ! ! D14 D(5,2,3,13) -114.7403 -DE/DX = 0.0 ! ! D15 D(5,2,3,14) 122.7627 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 122.1774 -DE/DX = 0.0003 ! ! D17 D(12,2,3,13) 3.346 -DE/DX = 0.0 ! ! D18 D(12,2,3,14) -119.151 -DE/DX = 0.0 ! ! D19 D(1,2,5,9) -58.0575 -DE/DX = -0.0001 ! ! D20 D(1,2,5,10) 61.4114 -DE/DX = -0.0001 ! ! D21 D(1,2,5,11) -177.8269 -DE/DX = -0.0001 ! ! D22 D(3,2,5,9) 176.1081 -DE/DX = 0.0 ! ! D23 D(3,2,5,10) -64.423 -DE/DX = 0.0 ! ! D24 D(3,2,5,11) 56.3386 -DE/DX = 0.0 ! ! D25 D(12,2,5,9) 58.6799 -DE/DX = 0.0 ! ! D26 D(12,2,5,10) 178.1488 -DE/DX = 0.0 ! ! D27 D(12,2,5,11) -61.0896 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00777444 RMS(Int)= 0.00621986 Iteration 2 RMS(Cart)= 0.00007057 RMS(Int)= 0.00621963 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00621963 Iteration 1 RMS(Cart)= 0.00487682 RMS(Int)= 0.00390041 Iteration 2 RMS(Cart)= 0.00305883 RMS(Int)= 0.00433240 Iteration 3 RMS(Cart)= 0.00191817 RMS(Int)= 0.00496284 Iteration 4 RMS(Cart)= 0.00120273 RMS(Int)= 0.00545263 Iteration 5 RMS(Cart)= 0.00075407 RMS(Int)= 0.00578711 Iteration 6 RMS(Cart)= 0.00047276 RMS(Int)= 0.00600566 Iteration 7 RMS(Cart)= 0.00029638 RMS(Int)= 0.00614577 Iteration 8 RMS(Cart)= 0.00018580 RMS(Int)= 0.00623473 Iteration 9 RMS(Cart)= 0.00011648 RMS(Int)= 0.00629092 Iteration 10 RMS(Cart)= 0.00007302 RMS(Int)= 0.00632631 Iteration 11 RMS(Cart)= 0.00004578 RMS(Int)= 0.00634855 Iteration 12 RMS(Cart)= 0.00002870 RMS(Int)= 0.00636253 Iteration 13 RMS(Cart)= 0.00001799 RMS(Int)= 0.00637129 Iteration 14 RMS(Cart)= 0.00001128 RMS(Int)= 0.00637679 Iteration 15 RMS(Cart)= 0.00000707 RMS(Int)= 0.00638024 Iteration 16 RMS(Cart)= 0.00000443 RMS(Int)= 0.00638240 Iteration 17 RMS(Cart)= 0.00000278 RMS(Int)= 0.00638376 Iteration 18 RMS(Cart)= 0.00000174 RMS(Int)= 0.00638461 Iteration 19 RMS(Cart)= 0.00000109 RMS(Int)= 0.00638514 Iteration 20 RMS(Cart)= 0.00000068 RMS(Int)= 0.00638548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095596 -0.837040 0.001821 2 6 0 0.116256 0.082022 1.213309 3 6 0 1.607963 0.064365 1.632560 4 35 0 2.038449 -0.591399 3.467030 5 6 0 -0.902050 -0.269234 2.301552 6 1 0 -1.122312 -0.766323 -0.364625 7 1 0 0.571162 -0.575489 -0.823803 8 1 0 0.093596 -1.880708 0.270052 9 1 0 -1.912943 -0.158370 1.901872 10 1 0 -0.783387 -1.299690 2.641990 11 1 0 -0.808492 0.381389 3.171430 12 1 0 -0.091066 1.114178 0.909929 13 1 0 2.067527 1.046599 1.585221 14 1 0 2.179002 -0.621393 1.013778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535337 0.000000 3 C 2.524669 1.549604 0.000000 4 Br 4.077029 3.037693 1.995150 0.000000 5 C 2.502306 1.531209 2.618970 3.179412 0.000000 6 H 1.092441 2.177984 3.483273 4.970169 2.721050 7 H 1.092991 2.188397 2.741913 4.534801 3.468716 8 H 1.094069 2.177741 2.816566 3.957959 2.777617 9 H 2.715425 2.156283 3.538208 4.272087 1.092675 10 H 2.767236 2.181654 2.932260 3.024091 1.091704 11 H 3.469756 2.186096 2.882339 3.023039 1.090298 12 H 2.152192 1.095613 2.123913 3.739331 2.123238 13 H 3.276333 2.208209 1.085461 2.495013 3.326099 14 H 2.498871 2.188498 1.085928 2.457458 3.357865 6 7 8 9 10 6 H 0.000000 7 H 1.764970 0.000000 8 H 1.767230 1.768668 0.000000 9 H 2.476229 3.711343 3.107327 0.000000 10 H 3.072309 3.790909 2.594758 1.768129 0.000000 11 H 3.730872 4.333698 3.787986 1.767181 1.762658 12 H 2.494842 2.509849 3.068043 2.433632 3.050591 13 H 4.154956 3.267059 3.767652 4.170894 3.840514 14 H 3.580457 2.442121 2.547140 4.212732 3.447740 11 12 13 14 11 H 0.000000 12 H 2.483157 0.000000 13 H 3.351126 2.262767 0.000000 14 H 3.819182 2.859405 1.766684 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6542783 1.4775394 1.3219343 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 329.2227357024 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.89D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.004375 0.024931 -0.003443 Rot= 0.999975 -0.005721 -0.001579 0.003823 Ang= -0.81 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04096576 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001556376 0.001541824 -0.001599000 2 6 -0.001377099 -0.001452742 0.001487318 3 6 -0.000051676 -0.003847485 -0.001622361 4 35 -0.000249245 0.001122329 0.000475440 5 6 0.000239157 0.001521822 0.001956735 6 1 0.000106057 0.000041018 0.000073550 7 1 -0.000026224 -0.000239146 -0.000323206 8 1 0.000067281 0.000269138 0.000255458 9 1 0.000103455 0.000094004 0.000043823 10 1 0.000079200 0.000141080 -0.000107953 11 1 -0.000197470 -0.000015187 0.000384312 12 1 -0.000120325 -0.000626086 -0.001376409 13 1 -0.000642686 0.000226083 0.001441654 14 1 0.000513199 0.001223348 -0.001089359 ------------------------------------------------------------------- Cartesian Forces: Max 0.003847485 RMS 0.001059224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003103975 RMS 0.000750920 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 68 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00291 0.00347 0.01279 0.03894 0.04128 Eigenvalues --- 0.04344 0.04513 0.04610 0.04698 0.04936 Eigenvalues --- 0.05010 0.10970 0.12050 0.12312 0.12993 Eigenvalues --- 0.13302 0.14040 0.14557 0.15137 0.16859 Eigenvalues --- 0.17389 0.18678 0.24015 0.28183 0.28646 Eigenvalues --- 0.32823 0.33342 0.33529 0.33904 0.33986 Eigenvalues --- 0.34097 0.34279 0.34691 0.35039 0.35573 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.69687413D-04 EMin= 2.91266985D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02590258 RMS(Int)= 0.00060284 Iteration 2 RMS(Cart)= 0.00060468 RMS(Int)= 0.00009304 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00009304 Iteration 1 RMS(Cart)= 0.00000680 RMS(Int)= 0.00000544 Iteration 2 RMS(Cart)= 0.00000427 RMS(Int)= 0.00000604 Iteration 3 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000693 Iteration 4 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000761 Iteration 5 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000808 Iteration 6 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90137 0.00006 0.00000 -0.00088 -0.00088 2.90049 R2 2.06441 -0.00012 0.00000 0.00002 0.00002 2.06444 R3 2.06545 0.00017 0.00000 -0.00022 -0.00022 2.06523 R4 2.06749 -0.00018 0.00000 0.00016 0.00016 2.06765 R5 2.92833 -0.00061 0.00000 -0.00041 -0.00041 2.92791 R6 2.89357 0.00107 0.00000 -0.00053 -0.00053 2.89303 R7 2.07041 -0.00019 0.00000 0.00058 0.00058 2.07099 R8 3.77029 0.00002 0.00000 0.00009 0.00009 3.77038 R9 2.05122 -0.00013 0.00000 0.00001 0.00001 2.05123 R10 2.05211 0.00012 0.00000 -0.00014 -0.00014 2.05197 R11 2.06486 -0.00010 0.00000 -0.00004 -0.00004 2.06481 R12 2.06302 -0.00016 0.00000 -0.00030 -0.00030 2.06272 R13 2.06036 0.00028 0.00000 0.00040 0.00040 2.06076 A1 1.93437 -0.00009 0.00000 0.00020 0.00020 1.93457 A2 1.94833 0.00064 0.00000 -0.00113 -0.00113 1.94720 A3 1.93233 -0.00057 0.00000 0.00120 0.00120 1.93353 A4 1.88016 -0.00017 0.00000 0.00035 0.00035 1.88052 A5 1.88232 0.00023 0.00000 -0.00072 -0.00072 1.88160 A6 1.88387 -0.00003 0.00000 0.00008 0.00008 1.88395 A7 1.91718 -0.00129 0.00000 -0.00136 -0.00160 1.91558 A8 1.90892 0.00310 0.00000 0.02833 0.02836 1.93728 A9 1.89582 -0.00117 0.00000 -0.02244 -0.02248 1.87334 A10 2.03229 -0.00136 0.00000 -0.00115 -0.00134 2.03095 A11 1.84192 0.00096 0.00000 -0.00618 -0.00629 1.83563 A12 1.86196 -0.00038 0.00000 -0.00099 -0.00081 1.86115 A13 2.04903 -0.00038 0.00000 -0.00176 -0.00205 2.04698 A14 1.96649 -0.00080 0.00000 -0.01338 -0.01353 1.95296 A15 1.93824 0.00089 0.00000 0.01487 0.01479 1.95304 A16 1.81952 -0.00061 0.00000 -0.02417 -0.02450 1.79502 A17 1.77512 0.00103 0.00000 0.02574 0.02553 1.80066 A18 1.90070 -0.00004 0.00000 0.00059 0.00068 1.90138 A19 1.90924 -0.00009 0.00000 0.00031 0.00031 1.90955 A20 1.94536 -0.00024 0.00000 -0.00026 -0.00026 1.94511 A21 1.95311 0.00051 0.00000 -0.00016 -0.00016 1.95295 A22 1.88640 0.00012 0.00000 0.00042 0.00042 1.88683 A23 1.88670 -0.00018 0.00000 -0.00019 -0.00019 1.88651 A24 1.88088 -0.00013 0.00000 -0.00010 -0.00010 1.88077 D1 -3.05057 -0.00017 0.00000 0.00570 0.00571 -3.04485 D2 0.98190 0.00024 0.00000 -0.01300 -0.01312 0.96878 D3 -1.04404 -0.00036 0.00000 -0.01485 -0.01474 -1.05878 D4 -0.95466 -0.00002 0.00000 0.00553 0.00554 -0.94911 D5 3.07781 0.00038 0.00000 -0.01317 -0.01329 3.06452 D6 1.05187 -0.00022 0.00000 -0.01502 -0.01491 1.03696 D7 1.14456 -0.00002 0.00000 0.00569 0.00570 1.15026 D8 -1.10615 0.00038 0.00000 -0.01302 -0.01314 -1.11929 D9 -3.13209 -0.00022 0.00000 -0.01486 -0.01476 3.13633 D10 -2.07345 -0.00215 0.00000 0.00000 0.00001 -2.07345 D11 2.09555 -0.00032 0.00000 0.04631 0.04623 2.14177 D12 -0.04212 -0.00036 0.00000 0.04419 0.04429 0.00217 D13 0.10794 -0.00009 0.00000 0.03666 0.03659 0.14454 D14 -2.00624 0.00174 0.00000 0.08297 0.08281 -1.92343 D15 2.13928 0.00170 0.00000 0.08085 0.08087 2.22015 D16 2.16916 -0.00067 0.00000 0.03035 0.03036 2.19952 D17 0.05497 0.00116 0.00000 0.07666 0.07658 0.13156 D18 -2.08269 0.00112 0.00000 0.07454 0.07464 -2.00805 D19 -1.02005 -0.00005 0.00000 0.00161 0.00163 -1.01843 D20 1.06507 -0.00012 0.00000 0.00217 0.00219 1.06726 D21 -3.11044 -0.00010 0.00000 0.00174 0.00176 -3.10867 D22 3.07755 0.00011 0.00000 -0.01993 -0.01999 3.05756 D23 -1.12051 0.00005 0.00000 -0.01936 -0.01942 -1.13993 D24 0.98717 0.00006 0.00000 -0.01979 -0.01985 0.96732 D25 1.02732 -0.00003 0.00000 -0.01072 -0.01068 1.01664 D26 3.11245 -0.00009 0.00000 -0.01015 -0.01011 3.10233 D27 -1.06306 -0.00007 0.00000 -0.01058 -0.01054 -1.07360 Item Value Threshold Converged? Maximum Force 0.002274 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.086693 0.001800 NO RMS Displacement 0.025903 0.001200 NO Predicted change in Energy=-2.952403D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091714 -0.846582 -0.006452 2 6 0 0.112222 0.063005 1.212929 3 6 0 1.604404 0.053102 1.629928 4 35 0 2.038641 -0.617104 3.458335 5 6 0 -0.903190 -0.258034 2.312752 6 1 0 -1.117497 -0.777339 -0.375816 7 1 0 0.576869 -0.574359 -0.826979 8 1 0 0.100832 -1.892060 0.252520 9 1 0 -1.915255 -0.136090 1.919380 10 1 0 -0.797875 -1.285604 2.665575 11 1 0 -0.792674 0.402224 3.173596 12 1 0 -0.088763 1.091026 0.890713 13 1 0 2.031025 1.051212 1.631097 14 1 0 2.201083 -0.584491 0.984538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534871 0.000000 3 C 2.522695 1.549386 0.000000 4 Br 4.073797 3.035702 1.995197 0.000000 5 C 2.526576 1.530927 2.617457 3.177367 0.000000 6 H 1.092453 2.177728 3.481578 4.968661 2.746635 7 H 1.092874 2.187089 2.736043 4.527971 3.485477 8 H 1.094151 2.178256 2.818091 3.957002 2.814721 9 H 2.745710 2.156240 3.536605 4.270018 1.092652 10 H 2.798416 2.181101 2.938647 3.020130 1.091547 11 H 3.487630 2.185891 2.872417 3.022656 1.090508 12 H 2.135237 1.095922 2.119090 3.746498 2.122605 13 H 3.284694 2.198460 1.085464 2.474295 3.284570 14 H 2.511508 2.198808 1.085854 2.479339 3.392232 6 7 8 9 10 6 H 0.000000 7 H 1.765113 0.000000 8 H 1.766843 1.768691 0.000000 9 H 2.513074 3.734334 3.150628 0.000000 10 H 3.100089 3.820174 2.645430 1.768255 0.000000 11 H 3.754358 4.339812 3.820311 1.767209 1.762633 12 H 2.480560 2.483353 3.056476 2.429000 3.049811 13 H 4.157462 3.286213 3.780076 4.131092 3.812287 14 H 3.591758 2.433058 2.580047 4.244907 3.508732 11 12 13 14 11 H 0.000000 12 H 2.486261 0.000000 13 H 3.282342 2.245720 0.000000 14 H 3.837729 2.838936 1.767055 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5971455 1.4808365 1.3229905 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 329.1823788073 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.00D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.003657 -0.003661 -0.002255 Rot= 0.999995 -0.001517 -0.000822 0.002583 Ang= -0.36 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04126354 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000216215 -0.000967526 0.000696484 2 6 0.000480250 0.000572540 -0.001142069 3 6 -0.000378203 0.001138646 0.000791575 4 35 0.000067112 -0.000940160 -0.000324142 5 6 0.000050630 0.000078278 0.000056285 6 1 -0.000000824 -0.000001455 0.000002349 7 1 -0.000004087 0.000000272 -0.000003448 8 1 0.000002773 0.000011809 -0.000009545 9 1 0.000005399 0.000006011 0.000007270 10 1 -0.000002998 -0.000000797 -0.000002043 11 1 0.000007257 0.000002349 0.000012411 12 1 0.000032862 0.000018632 -0.000069950 13 1 -0.000040339 0.000024229 0.000049983 14 1 -0.000003620 0.000057172 -0.000065160 ------------------------------------------------------------------- Cartesian Forces: Max 0.001142069 RMS 0.000391011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001220927 RMS 0.000253909 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 68 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.98D-04 DEPred=-2.95D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 1.0163D+00 5.7704D-01 Trust test= 1.01D+00 RLast= 1.92D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00292 0.00347 0.01271 0.03907 0.04121 Eigenvalues --- 0.04340 0.04514 0.04610 0.04700 0.04940 Eigenvalues --- 0.05011 0.10955 0.12053 0.12294 0.12984 Eigenvalues --- 0.13290 0.14037 0.14555 0.15133 0.16882 Eigenvalues --- 0.17360 0.18723 0.24001 0.28211 0.28615 Eigenvalues --- 0.32807 0.33343 0.33528 0.33902 0.33984 Eigenvalues --- 0.34098 0.34277 0.34685 0.35033 0.35469 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.39245445D-07 EMin= 2.91547320D-03 Quartic linear search produced a step of 0.05082. Iteration 1 RMS(Cart)= 0.00168584 RMS(Int)= 0.00000541 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000503 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000503 Iteration 1 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90049 0.00005 -0.00004 0.00015 0.00010 2.90059 R2 2.06444 0.00000 0.00000 -0.00001 -0.00000 2.06443 R3 2.06523 0.00000 -0.00001 -0.00001 -0.00003 2.06521 R4 2.06765 -0.00001 0.00001 -0.00002 -0.00001 2.06763 R5 2.92791 -0.00022 -0.00002 -0.00075 -0.00077 2.92714 R6 2.89303 -0.00001 -0.00003 -0.00016 -0.00018 2.89285 R7 2.07099 0.00003 0.00003 0.00018 0.00021 2.07120 R8 3.77038 0.00003 0.00000 0.00027 0.00028 3.77065 R9 2.05123 0.00001 0.00000 0.00003 0.00003 2.05126 R10 2.05197 0.00000 -0.00001 0.00003 0.00002 2.05199 R11 2.06481 -0.00001 -0.00000 -0.00001 -0.00002 2.06480 R12 2.06272 -0.00000 -0.00002 0.00004 0.00002 2.06275 R13 2.06076 0.00001 0.00002 -0.00002 -0.00000 2.06076 A1 1.93457 -0.00000 0.00001 -0.00013 -0.00012 1.93445 A2 1.94720 0.00000 -0.00006 -0.00022 -0.00028 1.94692 A3 1.93353 0.00001 0.00006 0.00033 0.00039 1.93392 A4 1.88052 -0.00000 0.00002 0.00002 0.00004 1.88056 A5 1.88160 -0.00000 -0.00004 0.00002 -0.00001 1.88159 A6 1.88395 -0.00001 0.00000 -0.00002 -0.00001 1.88393 A7 1.91558 0.00020 -0.00008 0.00081 0.00072 1.91630 A8 1.93728 -0.00040 0.00144 -0.00003 0.00141 1.93869 A9 1.87334 0.00034 -0.00114 -0.00022 -0.00137 1.87197 A10 2.03095 -0.00009 -0.00007 -0.00008 -0.00016 2.03080 A11 1.83563 0.00001 -0.00032 -0.00053 -0.00085 1.83478 A12 1.86115 0.00000 -0.00004 -0.00004 -0.00007 1.86108 A13 2.04698 -0.00008 -0.00010 -0.00012 -0.00024 2.04674 A14 1.95296 0.00023 -0.00069 -0.00001 -0.00070 1.95226 A15 1.95304 -0.00026 0.00075 -0.00010 0.00065 1.95369 A16 1.79502 0.00047 -0.00125 0.00009 -0.00117 1.79385 A17 1.80066 -0.00036 0.00130 0.00014 0.00143 1.80208 A18 1.90138 0.00002 0.00003 0.00003 0.00007 1.90145 A19 1.90955 0.00000 0.00002 0.00010 0.00012 1.90966 A20 1.94511 0.00000 -0.00001 0.00008 0.00007 1.94518 A21 1.95295 -0.00000 -0.00001 -0.00016 -0.00017 1.95278 A22 1.88683 -0.00000 0.00002 -0.00004 -0.00002 1.88681 A23 1.88651 -0.00000 -0.00001 0.00002 0.00001 1.88652 A24 1.88077 -0.00000 -0.00001 -0.00001 -0.00002 1.88075 D1 -3.04485 -0.00019 0.00029 -0.00063 -0.00034 -3.04519 D2 0.96878 0.00009 -0.00067 -0.00115 -0.00183 0.96695 D3 -1.05878 0.00010 -0.00075 -0.00096 -0.00171 -1.06049 D4 -0.94911 -0.00019 0.00028 -0.00084 -0.00056 -0.94967 D5 3.06452 0.00008 -0.00068 -0.00136 -0.00204 3.06248 D6 1.03696 0.00010 -0.00076 -0.00117 -0.00192 1.03504 D7 1.15026 -0.00019 0.00029 -0.00079 -0.00050 1.14977 D8 -1.11929 0.00009 -0.00067 -0.00131 -0.00199 -1.12127 D9 3.13633 0.00010 -0.00075 -0.00112 -0.00186 3.13447 D10 -2.07345 0.00122 0.00000 0.00000 0.00000 -2.07345 D11 2.14177 0.00046 0.00235 -0.00003 0.00232 2.14409 D12 0.00217 0.00046 0.00225 0.00002 0.00227 0.00444 D13 0.14454 0.00077 0.00186 0.00062 0.00247 0.14701 D14 -1.92343 0.00001 0.00421 0.00059 0.00479 -1.91864 D15 2.22015 0.00001 0.00411 0.00063 0.00474 2.22490 D16 2.19952 0.00073 0.00154 0.00016 0.00170 2.20122 D17 0.13156 -0.00002 0.00389 0.00013 0.00402 0.13557 D18 -2.00805 -0.00003 0.00379 0.00017 0.00397 -2.00408 D19 -1.01843 -0.00012 0.00008 -0.00059 -0.00051 -1.01893 D20 1.06726 -0.00012 0.00011 -0.00052 -0.00041 1.06686 D21 -3.10867 -0.00012 0.00009 -0.00059 -0.00050 -3.10917 D22 3.05756 0.00004 -0.00102 -0.00164 -0.00265 3.05491 D23 -1.13993 0.00004 -0.00099 -0.00156 -0.00255 -1.14248 D24 0.96732 0.00004 -0.00101 -0.00163 -0.00264 0.96467 D25 1.01664 0.00007 -0.00054 -0.00090 -0.00144 1.01520 D26 3.10233 0.00007 -0.00051 -0.00083 -0.00134 3.10100 D27 -1.07360 0.00007 -0.00054 -0.00090 -0.00143 -1.07503 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.005001 0.001800 NO RMS Displacement 0.001686 0.001200 NO Predicted change in Energy=-9.430745D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091665 -0.847411 -0.007019 2 6 0 0.112378 0.061599 1.212843 3 6 0 1.604087 0.052701 1.630039 4 35 0 2.038035 -0.618085 3.458462 5 6 0 -0.902962 -0.257436 2.313178 6 1 0 -1.117720 -0.778500 -0.375680 7 1 0 0.576252 -0.573914 -0.827647 8 1 0 0.101742 -1.893015 0.250775 9 1 0 -1.915056 -0.133839 1.920419 10 1 0 -0.799247 -1.285088 2.666273 11 1 0 -0.790722 0.402888 3.173747 12 1 0 -0.088023 1.089500 0.889503 13 1 0 2.028625 1.051709 1.633743 14 1 0 2.202384 -0.582205 0.983480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534926 0.000000 3 C 2.523041 1.548976 0.000000 4 Br 4.074037 3.035281 1.995343 0.000000 5 C 2.527763 1.530829 2.616899 3.176666 0.000000 6 H 1.092451 2.177685 3.481672 4.968417 2.747287 7 H 1.092861 2.186928 2.736661 4.528741 3.486118 8 H 1.094144 2.178579 2.818727 3.957769 2.817456 9 H 2.747537 2.156236 3.536027 4.269309 1.092644 10 H 2.799772 2.181075 2.939298 3.020369 1.091559 11 H 3.488439 2.185684 2.870675 3.020814 1.090507 12 H 2.134335 1.096033 2.118155 3.746401 2.122549 13 H 3.285482 2.197607 1.085478 2.473439 3.281721 14 H 2.512784 2.198912 1.085866 2.480692 3.393633 6 7 8 9 10 6 H 0.000000 7 H 1.765126 0.000000 8 H 1.766827 1.768666 0.000000 9 H 2.514639 3.735258 3.154345 0.000000 10 H 3.100248 3.821681 2.648771 1.768248 0.000000 11 H 3.755135 4.339806 3.822490 1.767211 1.762631 12 H 2.479997 2.481292 3.056039 2.428456 3.049823 13 H 4.157756 3.287930 3.781121 4.127993 3.810984 14 H 3.592901 2.434041 2.582204 4.246434 3.512211 11 12 13 14 11 H 0.000000 12 H 2.486563 0.000000 13 H 3.277392 2.243996 0.000000 14 H 3.837495 2.837145 1.767119 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5959129 1.4809858 1.3231002 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 329.1889344593 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.00D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000191 -0.000643 -0.000140 Rot= 1.000000 -0.000004 0.000059 0.000126 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) = -2732.04126451 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000239305 -0.001062570 0.000829525 2 6 0.000403193 0.000788783 -0.001350929 3 6 -0.000264173 0.001312162 0.000920983 4 35 0.000108674 -0.001039762 -0.000399428 5 6 -0.000000097 0.000001951 0.000000807 6 1 -0.000000824 -0.000001693 -0.000001898 7 1 0.000000562 0.000000037 -0.000000343 8 1 -0.000001287 -0.000000236 -0.000000646 9 1 -0.000000925 -0.000000249 0.000001057 10 1 0.000000596 0.000002339 0.000000098 11 1 0.000000402 0.000001881 0.000002638 12 1 -0.000002664 -0.000000797 0.000001388 13 1 -0.000000871 -0.000000270 -0.000005470 14 1 -0.000003282 -0.000001577 0.000002218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001350929 RMS 0.000446588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001393778 RMS 0.000285599 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 68 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.72D-07 DEPred=-9.43D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.25D-02 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00293 0.00346 0.01255 0.03893 0.04128 Eigenvalues --- 0.04345 0.04514 0.04609 0.04700 0.04947 Eigenvalues --- 0.05012 0.10936 0.12052 0.12270 0.12978 Eigenvalues --- 0.13288 0.14035 0.14554 0.15134 0.16868 Eigenvalues --- 0.17344 0.18703 0.23933 0.28212 0.28564 Eigenvalues --- 0.32782 0.33342 0.33526 0.33900 0.33961 Eigenvalues --- 0.34101 0.34279 0.34677 0.35021 0.35296 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.18113396D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99525 0.00475 Iteration 1 RMS(Cart)= 0.00008065 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90059 0.00000 -0.00000 0.00001 0.00001 2.90059 R2 2.06443 0.00000 0.00000 0.00000 0.00000 2.06444 R3 2.06521 0.00000 0.00000 0.00000 0.00000 2.06521 R4 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 R5 2.92714 -0.00001 0.00000 -0.00007 -0.00007 2.92707 R6 2.89285 0.00000 0.00000 0.00001 0.00001 2.89286 R7 2.07120 -0.00000 -0.00000 0.00001 0.00001 2.07121 R8 3.77065 0.00001 -0.00000 0.00007 0.00007 3.77072 R9 2.05126 -0.00000 -0.00000 -0.00001 -0.00001 2.05125 R10 2.05199 -0.00000 -0.00000 -0.00000 -0.00000 2.05199 R11 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R12 2.06275 -0.00000 -0.00000 -0.00000 -0.00000 2.06274 R13 2.06076 0.00000 0.00000 0.00001 0.00001 2.06077 A1 1.93445 0.00000 0.00000 -0.00000 -0.00000 1.93445 A2 1.94692 -0.00000 0.00000 -0.00002 -0.00002 1.94690 A3 1.93392 0.00000 -0.00000 0.00003 0.00003 1.93395 A4 1.88056 -0.00000 -0.00000 -0.00001 -0.00001 1.88055 A5 1.88159 -0.00000 0.00000 -0.00001 -0.00001 1.88158 A6 1.88393 -0.00000 0.00000 0.00000 0.00000 1.88394 A7 1.91630 0.00016 -0.00000 0.00006 0.00006 1.91636 A8 1.93869 -0.00053 -0.00001 0.00007 0.00007 1.93876 A9 1.87197 0.00043 0.00001 -0.00005 -0.00005 1.87192 A10 2.03080 0.00003 0.00000 -0.00001 -0.00001 2.03079 A11 1.83478 0.00001 0.00000 -0.00002 -0.00002 1.83476 A12 1.86108 -0.00002 0.00000 -0.00007 -0.00007 1.86102 A13 2.04674 -0.00000 0.00000 0.00000 0.00001 2.04675 A14 1.95226 0.00029 0.00000 0.00003 0.00003 1.95229 A15 1.95369 -0.00029 -0.00000 -0.00003 -0.00003 1.95366 A16 1.79385 0.00049 0.00001 0.00004 0.00004 1.79389 A17 1.80208 -0.00048 -0.00001 -0.00005 -0.00006 1.80202 A18 1.90145 0.00000 -0.00000 0.00001 0.00001 1.90146 A19 1.90966 0.00000 -0.00000 0.00001 0.00001 1.90968 A20 1.94518 0.00000 -0.00000 0.00001 0.00001 1.94519 A21 1.95278 -0.00000 0.00000 -0.00002 -0.00002 1.95277 A22 1.88681 -0.00000 0.00000 0.00000 0.00000 1.88682 A23 1.88652 -0.00000 -0.00000 -0.00000 -0.00000 1.88652 A24 1.88075 -0.00000 0.00000 -0.00001 -0.00001 1.88075 D1 -3.04519 -0.00019 0.00000 0.00021 0.00021 -3.04498 D2 0.96695 0.00007 0.00001 0.00011 0.00012 0.96707 D3 -1.06049 0.00013 0.00001 0.00019 0.00019 -1.06029 D4 -0.94967 -0.00019 0.00000 0.00018 0.00019 -0.94948 D5 3.06248 0.00006 0.00001 0.00009 0.00009 3.06257 D6 1.03504 0.00013 0.00001 0.00016 0.00017 1.03520 D7 1.14977 -0.00019 0.00000 0.00020 0.00020 1.14997 D8 -1.12127 0.00007 0.00001 0.00010 0.00011 -1.12116 D9 3.13447 0.00013 0.00001 0.00017 0.00018 3.13465 D10 -2.07345 0.00139 -0.00000 0.00000 -0.00000 -2.07345 D11 2.14409 0.00050 -0.00001 -0.00008 -0.00009 2.14400 D12 0.00444 0.00050 -0.00001 -0.00009 -0.00010 0.00434 D13 0.14701 0.00082 -0.00001 0.00015 0.00014 0.14715 D14 -1.91864 -0.00007 -0.00002 0.00007 0.00005 -1.91859 D15 2.22490 -0.00007 -0.00002 0.00006 0.00004 2.22493 D16 2.20122 0.00082 -0.00001 0.00005 0.00004 2.20126 D17 0.13557 -0.00007 -0.00002 -0.00003 -0.00005 0.13552 D18 -2.00408 -0.00008 -0.00002 -0.00005 -0.00006 -2.00414 D19 -1.01893 -0.00015 0.00000 0.00001 0.00001 -1.01892 D20 1.06686 -0.00015 0.00000 0.00003 0.00003 1.06689 D21 -3.10917 -0.00015 0.00000 0.00001 0.00001 -3.10915 D22 3.05491 0.00008 0.00001 -0.00014 -0.00013 3.05478 D23 -1.14248 0.00008 0.00001 -0.00012 -0.00011 -1.14259 D24 0.96467 0.00008 0.00001 -0.00014 -0.00012 0.96455 D25 1.01520 0.00007 0.00001 -0.00006 -0.00005 1.01515 D26 3.10100 0.00007 0.00001 -0.00004 -0.00003 3.10096 D27 -1.07503 0.00007 0.00001 -0.00005 -0.00005 -1.07508 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000254 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-2.205402D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5349 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0925 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.549 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5308 -DE/DX = 0.0 ! ! R7 R(2,12) 1.096 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9953 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0855 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0859 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0926 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0916 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0905 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.8358 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.5501 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.8055 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.7481 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.8072 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9413 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.7958 -DE/DX = 0.0002 ! ! A8 A(1,2,5) 111.0788 -DE/DX = -0.0005 ! ! A9 A(1,2,12) 107.2561 -DE/DX = 0.0004 ! ! A10 A(3,2,5) 116.3561 -DE/DX = 0.0 ! ! A11 A(3,2,12) 105.1251 -DE/DX = 0.0 ! ! A12 A(5,2,12) 106.6322 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.2695 -DE/DX = 0.0 ! ! A14 A(2,3,13) 111.8563 -DE/DX = 0.0003 ! ! A15 A(2,3,14) 111.938 -DE/DX = -0.0003 ! ! A16 A(4,3,13) 102.7801 -DE/DX = 0.0005 ! ! A17 A(4,3,14) 103.2518 -DE/DX = -0.0005 ! ! A18 A(13,3,14) 108.945 -DE/DX = 0.0 ! ! A19 A(2,5,9) 109.4157 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.4504 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.8862 -DE/DX = 0.0 ! ! A22 A(9,5,10) 108.1064 -DE/DX = 0.0 ! ! A23 A(9,5,11) 108.0897 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.7593 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -174.4767 -DE/DX = -0.0002 ! ! D2 D(6,1,2,5) 55.4024 -DE/DX = 0.0001 ! ! D3 D(6,1,2,12) -60.7614 -DE/DX = 0.0001 ! ! D4 D(7,1,2,3) -54.4121 -DE/DX = -0.0002 ! ! D5 D(7,1,2,5) 175.467 -DE/DX = 0.0001 ! ! D6 D(7,1,2,12) 59.3032 -DE/DX = 0.0001 ! ! D7 D(8,1,2,3) 65.8767 -DE/DX = -0.0002 ! ! D8 D(8,1,2,5) -64.2442 -DE/DX = 0.0001 ! ! D9 D(8,1,2,12) 179.5919 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) -118.7997 -DE/DX = 0.0014 ! ! D11 D(1,2,3,13) 122.8473 -DE/DX = 0.0005 ! ! D12 D(1,2,3,14) 0.2545 -DE/DX = 0.0005 ! ! D13 D(5,2,3,4) 8.4229 -DE/DX = 0.0008 ! ! D14 D(5,2,3,13) -109.9301 -DE/DX = -0.0001 ! ! D15 D(5,2,3,14) 127.4771 -DE/DX = -0.0001 ! ! D16 D(12,2,3,4) 126.1207 -DE/DX = 0.0008 ! ! D17 D(12,2,3,13) 7.7677 -DE/DX = -0.0001 ! ! D18 D(12,2,3,14) -114.8251 -DE/DX = -0.0001 ! ! D19 D(1,2,5,9) -58.3807 -DE/DX = -0.0002 ! ! D20 D(1,2,5,10) 61.1265 -DE/DX = -0.0002 ! ! D21 D(1,2,5,11) -178.1422 -DE/DX = -0.0002 ! ! D22 D(3,2,5,9) 175.0334 -DE/DX = 0.0001 ! ! D23 D(3,2,5,10) -65.4595 -DE/DX = 0.0001 ! ! D24 D(3,2,5,11) 55.2718 -DE/DX = 0.0001 ! ! D25 D(12,2,5,9) 58.1668 -DE/DX = 0.0001 ! ! D26 D(12,2,5,10) 177.674 -DE/DX = 0.0001 ! ! D27 D(12,2,5,11) -61.5948 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00776644 RMS(Int)= 0.00622263 Iteration 2 RMS(Cart)= 0.00007009 RMS(Int)= 0.00622240 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00622240 Iteration 1 RMS(Cart)= 0.00487655 RMS(Int)= 0.00390584 Iteration 2 RMS(Cart)= 0.00306158 RMS(Int)= 0.00433816 Iteration 3 RMS(Cart)= 0.00192172 RMS(Int)= 0.00496982 Iteration 4 RMS(Cart)= 0.00120608 RMS(Int)= 0.00546111 Iteration 5 RMS(Cart)= 0.00075689 RMS(Int)= 0.00579696 Iteration 6 RMS(Cart)= 0.00047497 RMS(Int)= 0.00601663 Iteration 7 RMS(Cart)= 0.00029805 RMS(Int)= 0.00615760 Iteration 8 RMS(Cart)= 0.00018702 RMS(Int)= 0.00624719 Iteration 9 RMS(Cart)= 0.00011735 RMS(Int)= 0.00630383 Iteration 10 RMS(Cart)= 0.00007364 RMS(Int)= 0.00633954 Iteration 11 RMS(Cart)= 0.00004621 RMS(Int)= 0.00636200 Iteration 12 RMS(Cart)= 0.00002899 RMS(Int)= 0.00637613 Iteration 13 RMS(Cart)= 0.00001819 RMS(Int)= 0.00638500 Iteration 14 RMS(Cart)= 0.00001142 RMS(Int)= 0.00639057 Iteration 15 RMS(Cart)= 0.00000716 RMS(Int)= 0.00639407 Iteration 16 RMS(Cart)= 0.00000449 RMS(Int)= 0.00639626 Iteration 17 RMS(Cart)= 0.00000282 RMS(Int)= 0.00639764 Iteration 18 RMS(Cart)= 0.00000177 RMS(Int)= 0.00639850 Iteration 19 RMS(Cart)= 0.00000111 RMS(Int)= 0.00639904 Iteration 20 RMS(Cart)= 0.00000070 RMS(Int)= 0.00639938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093756 -0.853309 0.006101 2 6 0 0.116963 0.076023 1.209435 3 6 0 1.606689 0.072043 1.633607 4 35 0 2.042675 -0.667385 3.435050 5 6 0 -0.903639 -0.254421 2.301520 6 1 0 -1.121952 -0.790878 -0.357733 7 1 0 0.569299 -0.593314 -0.822833 8 1 0 0.101552 -1.894423 0.280166 9 1 0 -1.913869 -0.136783 1.902178 10 1 0 -0.794854 -1.282562 2.651650 11 1 0 -0.802199 0.403580 3.165216 12 1 0 -0.087364 1.104741 0.891174 13 1 0 2.039623 1.067372 1.646137 14 1 0 2.198940 -0.561778 0.980447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534950 0.000000 3 C 2.529143 1.548941 0.000000 4 Br 4.044330 3.035521 1.995503 0.000000 5 C 2.506696 1.530840 2.618096 3.183739 0.000000 6 H 1.092456 2.177715 3.486481 4.941187 2.721594 7 H 1.092873 2.186946 2.748268 4.506206 3.470731 8 H 1.094155 2.178631 2.822096 3.902163 2.790320 9 H 2.724211 2.156260 3.536957 4.276152 1.092647 10 H 2.770329 2.181089 2.939179 3.007280 1.091558 11 H 3.472991 2.185689 2.873758 3.051735 1.090517 12 H 2.148802 1.096038 2.118369 3.761489 2.121957 13 H 3.306061 2.206831 1.085481 2.491907 3.292333 14 H 2.508147 2.189487 1.085868 2.461838 3.386104 6 7 8 9 10 6 H 0.000000 7 H 1.765129 0.000000 8 H 1.766831 1.768694 0.000000 9 H 2.482372 3.714866 3.127642 0.000000 10 H 3.066779 3.795788 2.608036 1.768251 0.000000 11 H 3.733650 4.333514 3.797512 1.767220 1.762634 12 H 2.494696 2.500483 3.066594 2.428916 3.049431 13 H 4.179013 3.318967 3.793972 4.140730 3.816741 14 H 3.587693 2.430750 2.581738 4.236202 3.503606 11 12 13 14 11 H 0.000000 12 H 2.484730 0.000000 13 H 3.290012 2.257308 0.000000 14 H 3.835619 2.830626 1.767104 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5443638 1.4863304 1.3337814 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 329.4275268855 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.02D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.005608 0.025242 -0.003779 Rot= 0.999975 -0.005779 -0.001893 0.003672 Ang= -0.81 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04127982 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001425059 0.000828393 -0.000995955 2 6 -0.001126729 -0.000915477 0.000688813 3 6 -0.000171165 -0.002925571 -0.001189772 4 35 -0.000261892 0.000436425 0.000187590 5 6 0.000266196 0.001517156 0.001912200 6 1 0.000107544 0.000047785 0.000082354 7 1 -0.000021311 -0.000240622 -0.000323307 8 1 0.000065571 0.000270832 0.000255025 9 1 0.000098903 0.000086291 0.000049338 10 1 0.000084409 0.000125041 -0.000106552 11 1 -0.000193053 -0.000005157 0.000383405 12 1 -0.000085738 -0.000633063 -0.001367691 13 1 -0.000664895 0.000134196 0.001446724 14 1 0.000477101 0.001273772 -0.001022172 ------------------------------------------------------------------- Cartesian Forces: Max 0.002925571 RMS 0.000857866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002757016 RMS 0.000661812 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 69 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00293 0.00346 0.01249 0.03890 0.04135 Eigenvalues --- 0.04350 0.04513 0.04609 0.04698 0.04942 Eigenvalues --- 0.05011 0.10949 0.12049 0.12278 0.12983 Eigenvalues --- 0.13302 0.14034 0.14557 0.15137 0.16855 Eigenvalues --- 0.17349 0.18700 0.23944 0.28202 0.28563 Eigenvalues --- 0.32780 0.33342 0.33528 0.33899 0.33956 Eigenvalues --- 0.34102 0.34279 0.34674 0.35026 0.35312 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.68638726D-04 EMin= 2.92924494D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02637864 RMS(Int)= 0.00060378 Iteration 2 RMS(Cart)= 0.00061133 RMS(Int)= 0.00009457 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00009457 Iteration 1 RMS(Cart)= 0.00000818 RMS(Int)= 0.00000656 Iteration 2 RMS(Cart)= 0.00000514 RMS(Int)= 0.00000729 Iteration 3 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000835 Iteration 4 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000918 Iteration 5 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000974 Iteration 6 RMS(Cart)= 0.00000080 RMS(Int)= 0.00001012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90064 0.00000 0.00000 -0.00075 -0.00075 2.89989 R2 2.06444 -0.00013 0.00000 0.00006 0.00006 2.06451 R3 2.06523 0.00018 0.00000 -0.00019 -0.00019 2.06504 R4 2.06765 -0.00018 0.00000 0.00010 0.00010 2.06775 R5 2.92708 -0.00075 0.00000 -0.00227 -0.00227 2.92481 R6 2.89287 0.00105 0.00000 -0.00048 -0.00048 2.89239 R7 2.07121 -0.00018 0.00000 0.00080 0.00080 2.07201 R8 3.77096 -0.00005 0.00000 0.00107 0.00107 3.77203 R9 2.05126 -0.00013 0.00000 -0.00005 -0.00005 2.05121 R10 2.05199 0.00013 0.00000 -0.00009 -0.00009 2.05190 R11 2.06480 -0.00010 0.00000 -0.00004 -0.00004 2.06476 R12 2.06275 -0.00014 0.00000 -0.00033 -0.00033 2.06241 R13 2.06078 0.00028 0.00000 0.00053 0.00053 2.06130 A1 1.93446 -0.00011 0.00000 0.00010 0.00010 1.93456 A2 1.94690 0.00064 0.00000 -0.00137 -0.00137 1.94553 A3 1.93395 -0.00057 0.00000 0.00169 0.00169 1.93564 A4 1.88054 -0.00017 0.00000 0.00023 0.00023 1.88077 A5 1.88158 0.00024 0.00000 -0.00082 -0.00082 1.88075 A6 1.88395 -0.00003 0.00000 0.00014 0.00014 1.88409 A7 1.92321 -0.00120 0.00000 -0.00058 -0.00084 1.92237 A8 1.91458 0.00276 0.00000 0.02944 0.02948 1.94406 A9 1.89128 -0.00088 0.00000 -0.02314 -0.02317 1.86811 A10 2.03230 -0.00137 0.00000 -0.00184 -0.00207 2.03022 A11 1.83509 0.00096 0.00000 -0.00669 -0.00680 1.82829 A12 1.86028 -0.00036 0.00000 -0.00147 -0.00128 1.85901 A13 2.04688 -0.00051 0.00000 -0.00244 -0.00271 2.04416 A14 1.96535 -0.00060 0.00000 -0.01312 -0.01327 1.95208 A15 1.94051 0.00071 0.00000 0.01444 0.01438 1.95488 A16 1.81544 -0.00025 0.00000 -0.02356 -0.02389 1.79155 A17 1.77988 0.00075 0.00000 0.02518 0.02500 1.80488 A18 1.90142 -0.00002 0.00000 0.00113 0.00121 1.90262 A19 1.90968 -0.00007 0.00000 0.00069 0.00069 1.91037 A20 1.94518 -0.00025 0.00000 -0.00018 -0.00018 1.94500 A21 1.95277 0.00050 0.00000 -0.00049 -0.00049 1.95227 A22 1.88681 0.00011 0.00000 0.00045 0.00045 1.88726 A23 1.88652 -0.00018 0.00000 -0.00021 -0.00021 1.88631 A24 1.88075 -0.00013 0.00000 -0.00025 -0.00025 1.88050 D1 -3.05364 -0.00030 0.00000 0.00875 0.00877 -3.04487 D2 0.96996 0.00029 0.00000 -0.01109 -0.01123 0.95874 D3 -1.05454 -0.00029 0.00000 -0.01239 -0.01228 -1.06682 D4 -0.95815 -0.00015 0.00000 0.00819 0.00822 -0.94993 D5 3.06546 0.00044 0.00000 -0.01164 -0.01178 3.05368 D6 1.04095 -0.00014 0.00000 -0.01294 -0.01284 1.02812 D7 1.14131 -0.00015 0.00000 0.00860 0.00863 1.14994 D8 -1.11827 0.00044 0.00000 -0.01123 -0.01137 -1.12964 D9 3.14041 -0.00014 0.00000 -0.01254 -0.01243 3.12799 D10 -2.01062 -0.00122 0.00000 0.00000 0.00001 -2.01062 D11 2.16669 0.00003 0.00000 0.04541 0.04533 2.21203 D12 0.02725 -0.00003 0.00000 0.04276 0.04285 0.07010 D13 0.18379 0.00042 0.00000 0.03863 0.03855 0.22234 D14 -1.92208 0.00167 0.00000 0.08404 0.08388 -1.83820 D15 2.22166 0.00161 0.00000 0.08138 0.08139 2.30306 D16 2.23807 -0.00013 0.00000 0.03104 0.03105 2.26913 D17 0.13220 0.00112 0.00000 0.07645 0.07638 0.20858 D18 -2.00724 0.00106 0.00000 0.07380 0.07389 -1.93335 D19 -1.02581 -0.00017 0.00000 0.00218 0.00220 -1.02361 D20 1.06000 -0.00023 0.00000 0.00308 0.00310 1.06309 D21 -3.11605 -0.00022 0.00000 0.00229 0.00231 -3.11373 D22 3.05863 0.00018 0.00000 -0.02128 -0.02135 3.03728 D23 -1.13875 0.00012 0.00000 -0.02039 -0.02045 -1.15920 D24 0.96839 0.00013 0.00000 -0.02117 -0.02124 0.94716 D25 1.01821 0.00003 0.00000 -0.01073 -0.01069 1.00752 D26 3.10402 -0.00004 0.00000 -0.00983 -0.00980 3.09423 D27 -1.07202 -0.00002 0.00000 -0.01062 -0.01058 -1.08260 Item Value Threshold Converged? Maximum Force 0.002290 0.000450 NO RMS Force 0.000618 0.000300 NO Maximum Displacement 0.086648 0.001800 NO RMS Displacement 0.026384 0.001200 NO Predicted change in Energy=-2.944390D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089686 -0.863218 -0.002799 2 6 0 0.113108 0.056196 1.208980 3 6 0 1.602301 0.061625 1.630622 4 35 0 2.042634 -0.692720 3.425440 5 6 0 -0.903805 -0.243116 2.313061 6 1 0 -1.116433 -0.800547 -0.370758 7 1 0 0.576444 -0.592975 -0.825836 8 1 0 0.107016 -1.906637 0.261543 9 1 0 -1.915412 -0.114436 1.920736 10 1 0 -0.808200 -1.267798 2.676375 11 1 0 -0.784443 0.424911 3.167067 12 1 0 -0.085365 1.080476 0.871811 13 1 0 2.001046 1.069321 1.691989 14 1 0 2.218906 -0.522177 0.953883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534554 0.000000 3 C 2.527096 1.547743 0.000000 4 Br 4.040876 3.032596 1.996072 0.000000 5 C 2.531901 1.530586 2.615178 3.181357 0.000000 6 H 1.092489 2.177465 3.484305 4.939884 2.749331 7 H 1.092772 2.185539 2.741363 4.498112 3.488010 8 H 1.094208 2.179538 2.825652 3.902622 2.828036 9 H 2.755710 2.156526 3.534044 4.273719 1.092623 10 H 2.803199 2.180600 2.944738 3.003176 1.091381 11 H 3.491420 2.185327 2.861675 3.050937 1.090795 12 H 2.131410 1.096460 2.112360 3.767443 2.121070 13 H 3.313332 2.196367 1.085456 2.472119 3.247519 14 H 2.522130 2.198631 1.085820 2.483698 3.417099 6 7 8 9 10 6 H 0.000000 7 H 1.765224 0.000000 8 H 1.766371 1.768746 0.000000 9 H 2.521916 3.739252 3.170981 0.000000 10 H 3.098121 3.825978 2.660292 1.768376 0.000000 11 H 3.758746 4.339514 3.830520 1.767294 1.762557 12 H 2.478978 2.473952 3.054878 2.424280 3.048497 13 H 4.179714 3.336489 3.806554 4.097834 3.784575 14 H 3.599535 2.422827 2.618424 4.265401 3.561784 11 12 13 14 11 H 0.000000 12 H 2.487303 0.000000 13 H 3.217152 2.241857 0.000000 14 H 3.849061 2.808006 1.767804 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4877551 1.4899554 1.3351417 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 329.4015910128 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.16D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.004124 -0.003662 -0.002697 Rot= 0.999995 -0.001532 -0.000886 0.002494 Ang= -0.35 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04157482 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000375956 -0.001689724 0.001319510 2 6 0.000547735 0.001407782 -0.002128733 3 6 -0.000477489 0.001630421 0.001574910 4 35 0.000148325 -0.001495623 -0.000754915 5 6 0.000060441 0.000019477 0.000036788 6 1 0.000009214 0.000002987 0.000027612 7 1 -0.000007729 -0.000006550 0.000003189 8 1 0.000022230 0.000009153 0.000005892 9 1 0.000013478 -0.000004066 -0.000002469 10 1 -0.000003801 -0.000030149 0.000004613 11 1 0.000003035 -0.000012370 -0.000023623 12 1 0.000052018 0.000023120 -0.000078464 13 1 -0.000023428 0.000044893 0.000087424 14 1 0.000031928 0.000100649 -0.000071733 ------------------------------------------------------------------- Cartesian Forces: Max 0.002128733 RMS 0.000686453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002134589 RMS 0.000439186 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 69 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.95D-04 DEPred=-2.94D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 1.0163D+00 5.7790D-01 Trust test= 1.00D+00 RLast= 1.93D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00293 0.00347 0.01260 0.03878 0.04119 Eigenvalues --- 0.04332 0.04513 0.04608 0.04699 0.04940 Eigenvalues --- 0.05013 0.10940 0.12054 0.12288 0.12984 Eigenvalues --- 0.13287 0.14033 0.14554 0.15134 0.16862 Eigenvalues --- 0.17367 0.18718 0.23933 0.28231 0.28557 Eigenvalues --- 0.32756 0.33342 0.33527 0.33896 0.33955 Eigenvalues --- 0.34105 0.34275 0.34669 0.35021 0.35250 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.93915035D-07 EMin= 2.92836217D-03 Quartic linear search produced a step of 0.04271. Iteration 1 RMS(Cart)= 0.00148683 RMS(Int)= 0.00000467 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000431 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000431 Iteration 1 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89989 -0.00002 -0.00003 0.00004 0.00001 2.89990 R2 2.06451 -0.00002 0.00000 -0.00006 -0.00006 2.06445 R3 2.06504 -0.00001 -0.00001 -0.00003 -0.00004 2.06500 R4 2.06775 -0.00000 0.00000 -0.00000 0.00000 2.06776 R5 2.92481 -0.00008 -0.00010 -0.00004 -0.00013 2.92468 R6 2.89239 -0.00003 -0.00002 -0.00020 -0.00022 2.89217 R7 2.07201 0.00004 0.00003 0.00008 0.00012 2.07212 R8 3.77203 -0.00008 0.00005 -0.00074 -0.00069 3.77134 R9 2.05121 0.00004 -0.00000 0.00017 0.00017 2.05138 R10 2.05190 0.00001 -0.00000 0.00001 0.00001 2.05191 R11 2.06476 -0.00001 -0.00000 -0.00001 -0.00001 2.06475 R12 2.06241 0.00003 -0.00001 0.00009 0.00007 2.06248 R13 2.06130 -0.00003 0.00002 -0.00011 -0.00008 2.06122 A1 1.93456 -0.00003 0.00000 -0.00014 -0.00013 1.93443 A2 1.94553 0.00002 -0.00006 0.00004 -0.00002 1.94550 A3 1.93564 -0.00002 0.00007 -0.00008 -0.00001 1.93563 A4 1.88077 0.00001 0.00001 0.00015 0.00016 1.88093 A5 1.88075 0.00002 -0.00004 0.00009 0.00006 1.88081 A6 1.88409 -0.00000 0.00001 -0.00005 -0.00004 1.88405 A7 1.92237 0.00027 -0.00004 0.00018 0.00014 1.92251 A8 1.94406 -0.00083 0.00126 -0.00089 0.00038 1.94443 A9 1.86811 0.00066 -0.00099 0.00039 -0.00060 1.86751 A10 2.03022 -0.00001 -0.00009 -0.00013 -0.00022 2.03000 A11 1.82829 0.00002 -0.00029 -0.00020 -0.00049 1.82780 A12 1.85901 0.00001 -0.00005 0.00077 0.00072 1.85972 A13 2.04416 -0.00009 -0.00012 -0.00023 -0.00036 2.04381 A14 1.95208 0.00042 -0.00057 -0.00044 -0.00102 1.95107 A15 1.95488 -0.00039 0.00061 0.00037 0.00098 1.95586 A16 1.79155 0.00076 -0.00102 -0.00040 -0.00144 1.79012 A17 1.80488 -0.00067 0.00107 0.00098 0.00204 1.80692 A18 1.90262 -0.00001 0.00005 -0.00027 -0.00021 1.90241 A19 1.91037 -0.00001 0.00003 -0.00003 -0.00000 1.91037 A20 1.94500 0.00001 -0.00001 -0.00002 -0.00003 1.94497 A21 1.95227 -0.00001 -0.00002 0.00000 -0.00002 1.95225 A22 1.88726 -0.00000 0.00002 -0.00009 -0.00007 1.88719 A23 1.88631 0.00001 -0.00001 0.00003 0.00002 1.88634 A24 1.88050 0.00001 -0.00001 0.00011 0.00010 1.88061 D1 -3.04487 -0.00033 0.00037 -0.00271 -0.00233 -3.04720 D2 0.95874 0.00013 -0.00048 -0.00197 -0.00245 0.95629 D3 -1.06682 0.00017 -0.00052 -0.00264 -0.00316 -1.06998 D4 -0.94993 -0.00033 0.00035 -0.00259 -0.00224 -0.95217 D5 3.05368 0.00014 -0.00050 -0.00185 -0.00236 3.05132 D6 1.02812 0.00018 -0.00055 -0.00252 -0.00307 1.02505 D7 1.14994 -0.00033 0.00037 -0.00268 -0.00231 1.14763 D8 -1.12964 0.00013 -0.00049 -0.00194 -0.00243 -1.13207 D9 3.12799 0.00017 -0.00053 -0.00261 -0.00314 3.12485 D10 -2.01062 0.00213 0.00000 0.00000 0.00000 -2.01061 D11 2.21203 0.00086 0.00194 0.00105 0.00298 2.21501 D12 0.07010 0.00085 0.00183 0.00146 0.00329 0.07338 D13 0.22234 0.00121 0.00165 -0.00118 0.00046 0.22281 D14 -1.83820 -0.00006 0.00358 -0.00013 0.00344 -1.83475 D15 2.30306 -0.00007 0.00348 0.00027 0.00375 2.30681 D16 2.26913 0.00124 0.00133 -0.00043 0.00089 2.27002 D17 0.20858 -0.00004 0.00326 0.00062 0.00388 0.21246 D18 -1.93335 -0.00005 0.00316 0.00102 0.00418 -1.92916 D19 -1.02361 -0.00025 0.00009 -0.00063 -0.00053 -1.02415 D20 1.06309 -0.00025 0.00013 -0.00078 -0.00065 1.06245 D21 -3.11373 -0.00025 0.00010 -0.00065 -0.00055 -3.11428 D22 3.03728 0.00014 -0.00091 0.00003 -0.00088 3.03640 D23 -1.15920 0.00013 -0.00087 -0.00012 -0.00099 -1.16019 D24 0.94716 0.00014 -0.00091 0.00001 -0.00090 0.94626 D25 1.00752 0.00011 -0.00046 -0.00018 -0.00064 1.00689 D26 3.09423 0.00011 -0.00042 -0.00033 -0.00075 3.09348 D27 -1.08260 0.00011 -0.00045 -0.00020 -0.00065 -1.08325 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.004844 0.001800 NO RMS Displacement 0.001487 0.001200 NO Predicted change in Energy=-9.115235D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089824 -0.863705 -0.002906 2 6 0 0.113242 0.055739 1.208810 3 6 0 1.602309 0.060830 1.630639 4 35 0 2.041433 -0.693445 3.425377 5 6 0 -0.903608 -0.242588 2.313052 6 1 0 -1.117170 -0.802396 -0.369336 7 1 0 0.574838 -0.592323 -0.826725 8 1 0 0.108785 -1.906889 0.260943 9 1 0 -1.915180 -0.112917 1.920982 10 1 0 -0.808954 -1.267448 2.676232 11 1 0 -0.783363 0.425275 3.167006 12 1 0 -0.084172 1.079984 0.870715 13 1 0 1.999536 1.069062 1.694552 14 1 0 2.220235 -0.520271 0.952775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534558 0.000000 3 C 2.527163 1.547672 0.000000 4 Br 4.040343 3.031892 1.995707 0.000000 5 C 2.532132 1.530469 2.614837 3.180220 0.000000 6 H 1.092459 2.177350 3.484340 4.938470 2.748491 7 H 1.092749 2.185510 2.742434 4.499055 3.488025 8 H 1.094210 2.179537 2.824642 3.901438 2.829486 9 H 2.756257 2.156416 3.533726 4.272587 1.092617 10 H 2.803201 2.180504 2.944788 3.002565 1.091420 11 H 3.491534 2.185175 2.860887 3.049223 1.090751 12 H 2.131004 1.096521 2.111961 3.766901 2.121558 13 H 3.313968 2.195649 1.085543 2.470616 3.245183 14 H 2.523420 2.199264 1.085823 2.485100 3.418459 6 7 8 9 10 6 H 0.000000 7 H 1.765283 0.000000 8 H 1.766387 1.768703 0.000000 9 H 2.521460 3.738972 3.173405 0.000000 10 H 3.096249 3.826406 2.661720 1.768356 0.000000 11 H 3.758234 4.339366 3.831465 1.767268 1.762619 12 H 2.479550 2.472288 3.054582 2.424596 3.048875 13 H 4.180412 3.338683 3.806108 4.095528 3.782934 14 H 3.600812 2.424695 2.619077 4.266734 3.564347 11 12 13 14 11 H 0.000000 12 H 2.488064 0.000000 13 H 3.213582 2.240684 0.000000 14 H 3.849478 2.806749 1.767744 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4878342 1.4905768 1.3356696 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 329.4460552933 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.16D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000023 -0.000333 -0.000524 Rot= 1.000000 0.000016 0.000094 0.000156 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) = -2732.04157573 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000382025 -0.001745335 0.001385799 2 6 0.000635357 0.001382129 -0.002300923 3 6 -0.000494804 0.002028512 0.001675616 4 35 0.000232695 -0.001658462 -0.000737293 5 6 0.000006859 0.000002387 -0.000002597 6 1 -0.000000407 0.000000545 -0.000000649 7 1 0.000001380 -0.000002209 -0.000001011 8 1 0.000003677 0.000000925 0.000000438 9 1 0.000005029 -0.000001707 -0.000001691 10 1 0.000000140 -0.000001313 0.000001984 11 1 -0.000002226 -0.000003510 -0.000000596 12 1 -0.000003842 0.000002872 -0.000005651 13 1 -0.000002721 -0.000001782 -0.000005706 14 1 0.000000888 -0.000003052 -0.000007717 ------------------------------------------------------------------- Cartesian Forces: Max 0.002300923 RMS 0.000743811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002283402 RMS 0.000468324 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 69 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.04D-07 DEPred=-9.12D-07 R= 9.92D-01 Trust test= 9.92D-01 RLast= 1.25D-02 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00292 0.00347 0.01281 0.03763 0.04096 Eigenvalues --- 0.04345 0.04515 0.04605 0.04701 0.04947 Eigenvalues --- 0.05014 0.10946 0.12053 0.12321 0.12995 Eigenvalues --- 0.13303 0.14034 0.14552 0.15128 0.16917 Eigenvalues --- 0.17390 0.18728 0.23999 0.28223 0.28566 Eigenvalues --- 0.32860 0.33342 0.33528 0.33888 0.33986 Eigenvalues --- 0.34116 0.34270 0.34677 0.35021 0.35562 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.42175554D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97541 0.02459 Iteration 1 RMS(Cart)= 0.00009750 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89990 0.00000 -0.00000 0.00002 0.00002 2.89992 R2 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R3 2.06500 0.00000 0.00000 0.00000 0.00001 2.06500 R4 2.06776 -0.00000 -0.00000 -0.00001 -0.00001 2.06775 R5 2.92468 -0.00000 0.00000 -0.00001 -0.00001 2.92467 R6 2.89217 -0.00001 0.00001 -0.00004 -0.00004 2.89213 R7 2.07212 0.00001 -0.00000 0.00001 0.00001 2.07213 R8 3.77134 0.00002 0.00002 0.00005 0.00006 3.77140 R9 2.05138 -0.00000 -0.00000 -0.00000 -0.00001 2.05137 R10 2.05191 0.00001 -0.00000 0.00002 0.00002 2.05193 R11 2.06475 -0.00000 0.00000 -0.00001 -0.00001 2.06474 R12 2.06248 0.00000 -0.00000 0.00001 0.00001 2.06249 R13 2.06122 -0.00000 0.00000 -0.00001 -0.00000 2.06122 A1 1.93443 -0.00000 0.00000 0.00001 0.00001 1.93443 A2 1.94550 0.00000 0.00000 0.00000 0.00000 1.94551 A3 1.93563 -0.00000 0.00000 -0.00002 -0.00002 1.93561 A4 1.88093 -0.00000 -0.00000 -0.00000 -0.00001 1.88093 A5 1.88081 0.00000 -0.00000 0.00003 0.00003 1.88084 A6 1.88405 -0.00000 0.00000 -0.00002 -0.00002 1.88403 A7 1.92251 0.00024 -0.00000 -0.00010 -0.00010 1.92241 A8 1.94443 -0.00087 -0.00001 -0.00000 -0.00001 1.94442 A9 1.86751 0.00071 0.00001 0.00000 0.00002 1.86752 A10 2.03000 0.00006 0.00001 -0.00005 -0.00004 2.02996 A11 1.82780 0.00002 0.00001 0.00008 0.00009 1.82789 A12 1.85972 -0.00004 -0.00002 0.00009 0.00007 1.85979 A13 2.04381 0.00003 0.00001 0.00013 0.00014 2.04395 A14 1.95107 0.00047 0.00002 -0.00003 -0.00001 1.95106 A15 1.95586 -0.00049 -0.00002 -0.00007 -0.00009 1.95577 A16 1.79012 0.00080 0.00004 -0.00001 0.00002 1.79014 A17 1.80692 -0.00080 -0.00005 0.00001 -0.00004 1.80688 A18 1.90241 0.00001 0.00001 -0.00003 -0.00003 1.90238 A19 1.91037 -0.00001 0.00000 -0.00001 -0.00001 1.91036 A20 1.94497 0.00000 0.00000 -0.00000 -0.00000 1.94497 A21 1.95225 0.00001 0.00000 0.00003 0.00003 1.95229 A22 1.88719 0.00000 0.00000 -0.00001 -0.00001 1.88718 A23 1.88634 0.00000 -0.00000 0.00001 0.00001 1.88634 A24 1.88061 -0.00000 -0.00000 -0.00001 -0.00002 1.88059 D1 -3.04720 -0.00032 0.00006 -0.00010 -0.00004 -3.04724 D2 0.95629 0.00011 0.00006 0.00005 0.00011 0.95640 D3 -1.06998 0.00020 0.00008 -0.00005 0.00002 -1.06996 D4 -0.95217 -0.00031 0.00006 -0.00009 -0.00004 -0.95221 D5 3.05132 0.00011 0.00006 0.00006 0.00011 3.05143 D6 1.02505 0.00020 0.00008 -0.00005 0.00003 1.02508 D7 1.14763 -0.00032 0.00006 -0.00013 -0.00007 1.14755 D8 -1.13207 0.00011 0.00006 0.00002 0.00008 -1.13199 D9 3.12485 0.00020 0.00008 -0.00008 -0.00001 3.12484 D10 -2.01061 0.00228 -0.00000 0.00000 -0.00000 -2.01062 D11 2.21501 0.00082 -0.00007 -0.00005 -0.00013 2.21488 D12 0.07338 0.00083 -0.00008 0.00006 -0.00002 0.07337 D13 0.22281 0.00134 -0.00001 -0.00013 -0.00015 0.22266 D14 -1.83475 -0.00012 -0.00008 -0.00019 -0.00027 -1.83503 D15 2.30681 -0.00012 -0.00009 -0.00007 -0.00016 2.30664 D16 2.27002 0.00134 -0.00002 0.00000 -0.00002 2.27000 D17 0.21246 -0.00012 -0.00010 -0.00005 -0.00015 0.21231 D18 -1.92916 -0.00011 -0.00010 0.00006 -0.00004 -1.92920 D19 -1.02415 -0.00026 0.00001 -0.00006 -0.00004 -1.02419 D20 1.06245 -0.00026 0.00002 -0.00008 -0.00007 1.06238 D21 -3.11428 -0.00026 0.00001 -0.00008 -0.00007 -3.11435 D22 3.03640 0.00015 0.00002 0.00013 0.00015 3.03655 D23 -1.16019 0.00015 0.00002 0.00010 0.00013 -1.16007 D24 0.94626 0.00015 0.00002 0.00010 0.00013 0.94639 D25 1.00689 0.00011 0.00002 -0.00000 0.00001 1.00690 D26 3.09348 0.00011 0.00002 -0.00003 -0.00001 3.09347 D27 -1.08325 0.00011 0.00002 -0.00003 -0.00001 -1.08326 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000346 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-2.323900D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5346 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0925 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0927 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0942 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5477 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5305 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0965 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9957 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0855 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0858 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0926 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0914 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0908 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.8344 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.4692 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.9036 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.7694 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.7626 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.948 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.1516 -DE/DX = 0.0002 ! ! A8 A(1,2,5) 111.4078 -DE/DX = -0.0009 ! ! A9 A(1,2,12) 107.0003 -DE/DX = 0.0007 ! ! A10 A(3,2,5) 116.3105 -DE/DX = 0.0001 ! ! A11 A(3,2,12) 104.7253 -DE/DX = 0.0 ! ! A12 A(5,2,12) 106.5543 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.1016 -DE/DX = 0.0 ! ! A14 A(2,3,13) 111.7878 -DE/DX = 0.0005 ! ! A15 A(2,3,14) 112.0627 -DE/DX = -0.0005 ! ! A16 A(4,3,13) 102.5663 -DE/DX = 0.0008 ! ! A17 A(4,3,14) 103.5289 -DE/DX = -0.0008 ! ! A18 A(13,3,14) 109.0001 -DE/DX = 0.0 ! ! A19 A(2,5,9) 109.4562 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.4386 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.8559 -DE/DX = 0.0 ! ! A22 A(9,5,10) 108.128 -DE/DX = 0.0 ! ! A23 A(9,5,11) 108.0792 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.7508 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -174.5918 -DE/DX = -0.0003 ! ! D2 D(6,1,2,5) 54.7913 -DE/DX = 0.0001 ! ! D3 D(6,1,2,12) -61.3054 -DE/DX = 0.0002 ! ! D4 D(7,1,2,3) -54.5553 -DE/DX = -0.0003 ! ! D5 D(7,1,2,5) 174.8278 -DE/DX = 0.0001 ! ! D6 D(7,1,2,12) 58.7311 -DE/DX = 0.0002 ! ! D7 D(8,1,2,3) 65.7541 -DE/DX = -0.0003 ! ! D8 D(8,1,2,5) -64.8628 -DE/DX = 0.0001 ! ! D9 D(8,1,2,12) 179.0405 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) -115.1997 -DE/DX = 0.0023 ! ! D11 D(1,2,3,13) 126.9106 -DE/DX = 0.0008 ! ! D12 D(1,2,3,14) 4.2046 -DE/DX = 0.0008 ! ! D13 D(5,2,3,4) 12.7659 -DE/DX = 0.0013 ! ! D14 D(5,2,3,13) -105.1237 -DE/DX = -0.0001 ! ! D15 D(5,2,3,14) 132.1703 -DE/DX = -0.0001 ! ! D16 D(12,2,3,4) 130.0626 -DE/DX = 0.0013 ! ! D17 D(12,2,3,13) 12.173 -DE/DX = -0.0001 ! ! D18 D(12,2,3,14) -110.533 -DE/DX = -0.0001 ! ! D19 D(1,2,5,9) -58.6793 -DE/DX = -0.0003 ! ! D20 D(1,2,5,10) 60.8737 -DE/DX = -0.0003 ! ! D21 D(1,2,5,11) -178.4353 -DE/DX = -0.0003 ! ! D22 D(3,2,5,9) 173.9728 -DE/DX = 0.0001 ! ! D23 D(3,2,5,10) -66.4743 -DE/DX = 0.0001 ! ! D24 D(3,2,5,11) 54.2168 -DE/DX = 0.0001 ! ! D25 D(12,2,5,9) 57.6903 -DE/DX = 0.0001 ! ! D26 D(12,2,5,10) 177.2432 -DE/DX = 0.0001 ! ! D27 D(12,2,5,11) -62.0657 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00776096 RMS(Int)= 0.00622579 Iteration 2 RMS(Cart)= 0.00006966 RMS(Int)= 0.00622556 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00622556 Iteration 1 RMS(Cart)= 0.00487818 RMS(Int)= 0.00391181 Iteration 2 RMS(Cart)= 0.00306577 RMS(Int)= 0.00434450 Iteration 3 RMS(Cart)= 0.00192633 RMS(Int)= 0.00497750 Iteration 4 RMS(Cart)= 0.00121022 RMS(Int)= 0.00547044 Iteration 5 RMS(Cart)= 0.00076027 RMS(Int)= 0.00580780 Iteration 6 RMS(Cart)= 0.00047758 RMS(Int)= 0.00602871 Iteration 7 RMS(Cart)= 0.00029999 RMS(Int)= 0.00617062 Iteration 8 RMS(Cart)= 0.00018844 RMS(Int)= 0.00626090 Iteration 9 RMS(Cart)= 0.00011836 RMS(Int)= 0.00631805 Iteration 10 RMS(Cart)= 0.00007435 RMS(Int)= 0.00635410 Iteration 11 RMS(Cart)= 0.00004670 RMS(Int)= 0.00637682 Iteration 12 RMS(Cart)= 0.00002933 RMS(Int)= 0.00639111 Iteration 13 RMS(Cart)= 0.00001842 RMS(Int)= 0.00640010 Iteration 14 RMS(Cart)= 0.00001157 RMS(Int)= 0.00640575 Iteration 15 RMS(Cart)= 0.00000727 RMS(Int)= 0.00640930 Iteration 16 RMS(Cart)= 0.00000457 RMS(Int)= 0.00641153 Iteration 17 RMS(Cart)= 0.00000287 RMS(Int)= 0.00641293 Iteration 18 RMS(Cart)= 0.00000180 RMS(Int)= 0.00641381 Iteration 19 RMS(Cart)= 0.00000113 RMS(Int)= 0.00641436 Iteration 20 RMS(Cart)= 0.00000071 RMS(Int)= 0.00641471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091651 -0.869383 0.010467 2 6 0 0.117769 0.070157 1.205614 3 6 0 1.604704 0.079653 1.634815 4 35 0 2.047493 -0.741755 3.399099 5 6 0 -0.904790 -0.239652 2.301374 6 1 0 -1.120994 -0.814375 -0.351341 7 1 0 0.568445 -0.611628 -0.821378 8 1 0 0.108705 -1.907994 0.290570 9 1 0 -1.914428 -0.115945 1.902455 10 1 0 -0.805245 -1.265131 2.661498 11 1 0 -0.795625 0.425904 3.158616 12 1 0 -0.083293 1.095356 0.872579 13 1 0 2.010427 1.083916 1.707320 14 1 0 2.216592 -0.500218 0.950428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534590 0.000000 3 C 2.533139 1.547669 0.000000 4 Br 4.009371 3.032229 1.995864 0.000000 5 C 2.511177 1.530456 2.616069 3.189527 0.000000 6 H 1.092464 2.177393 3.489059 4.910233 2.722857 7 H 1.092763 2.185552 2.754013 4.474030 3.472804 8 H 1.094219 2.179557 2.827676 3.844733 2.802476 9 H 2.733094 2.156396 3.534710 4.281168 1.092615 10 H 2.773769 2.180492 2.944550 2.992673 1.091424 11 H 3.476232 2.185191 2.864165 3.082950 1.090755 12 H 2.145578 1.096527 2.112342 3.781340 2.120980 13 H 3.333679 2.204897 1.085547 2.489290 3.256259 14 H 2.519483 2.189864 1.085837 2.466359 3.411154 6 7 8 9 10 6 H 0.000000 7 H 1.765289 0.000000 8 H 1.766412 1.768716 0.000000 9 H 2.489365 3.718821 3.146853 0.000000 10 H 3.062692 3.800594 2.621045 1.768350 0.000000 11 H 3.736838 4.333303 3.806650 1.767275 1.762617 12 H 2.494369 2.491595 3.065242 2.425066 3.048498 13 H 4.200880 3.368753 3.817755 4.108799 3.788995 14 H 3.596217 2.422416 2.619243 4.256682 3.555889 11 12 13 14 11 H 0.000000 12 H 2.486272 0.000000 13 H 3.226945 2.254016 0.000000 14 H 3.848018 2.800248 1.767729 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4357231 1.4956536 1.3465066 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 329.6642298574 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.18D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.006845 0.025638 -0.004043 Rot= 0.999974 -0.005841 -0.002210 0.003507 Ang= -0.82 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) = -2732.04174005 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001305106 0.000156857 -0.000409616 2 6 -0.000888588 -0.000364114 -0.000130490 3 6 -0.000333211 -0.002109501 -0.000681141 4 35 -0.000234862 -0.000179326 -0.000130251 5 6 0.000292186 0.001508237 0.001868014 6 1 0.000108858 0.000057374 0.000090072 7 1 -0.000015901 -0.000242782 -0.000323991 8 1 0.000065271 0.000274558 0.000255350 9 1 0.000095761 0.000077485 0.000052994 10 1 0.000090963 0.000106186 -0.000103135 11 1 -0.000190618 0.000001549 0.000378320 12 1 -0.000054431 -0.000639648 -0.001357395 13 1 -0.000682306 0.000036430 0.001444033 14 1 0.000441772 0.001316696 -0.000952762 ------------------------------------------------------------------- Cartesian Forces: Max 0.002109501 RMS 0.000724027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002428333 RMS 0.000621142 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 70 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00292 0.00347 0.01276 0.03763 0.04100 Eigenvalues --- 0.04349 0.04515 0.04606 0.04699 0.04941 Eigenvalues --- 0.05013 0.10959 0.12051 0.12327 0.12999 Eigenvalues --- 0.13318 0.14033 0.14555 0.15131 0.16904 Eigenvalues --- 0.17392 0.18726 0.24008 0.28212 0.28565 Eigenvalues --- 0.32861 0.33342 0.33529 0.33886 0.33982 Eigenvalues --- 0.34116 0.34270 0.34674 0.35026 0.35582 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.61530912D-04 EMin= 2.91895711D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02569111 RMS(Int)= 0.00058075 Iteration 2 RMS(Cart)= 0.00058127 RMS(Int)= 0.00009120 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00009120 Iteration 1 RMS(Cart)= 0.00000658 RMS(Int)= 0.00000528 Iteration 2 RMS(Cart)= 0.00000414 RMS(Int)= 0.00000587 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000672 Iteration 4 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000739 Iteration 5 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000785 Iteration 6 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89996 -0.00005 0.00000 -0.00051 -0.00051 2.89944 R2 2.06446 -0.00013 0.00000 0.00004 0.00004 2.06450 R3 2.06502 0.00018 0.00000 -0.00015 -0.00015 2.06488 R4 2.06777 -0.00018 0.00000 0.00002 0.00002 2.06779 R5 2.92467 -0.00087 0.00000 -0.00267 -0.00267 2.92200 R6 2.89214 0.00104 0.00000 -0.00113 -0.00113 2.89102 R7 2.07214 -0.00018 0.00000 0.00097 0.00097 2.07311 R8 3.77164 -0.00009 0.00000 0.00108 0.00108 3.77272 R9 2.05139 -0.00013 0.00000 0.00005 0.00005 2.05144 R10 2.05193 0.00015 0.00000 0.00023 0.00023 2.05216 R11 2.06474 -0.00010 0.00000 -0.00018 -0.00018 2.06457 R12 2.06249 -0.00013 0.00000 -0.00016 -0.00016 2.06233 R13 2.06123 0.00028 0.00000 0.00039 0.00039 2.06162 A1 1.93444 -0.00012 0.00000 0.00010 0.00010 1.93454 A2 1.94551 0.00065 0.00000 -0.00107 -0.00107 1.94444 A3 1.93561 -0.00058 0.00000 0.00111 0.00111 1.93672 A4 1.88092 -0.00016 0.00000 0.00030 0.00030 1.88122 A5 1.88084 0.00024 0.00000 -0.00032 -0.00032 1.88052 A6 1.88404 -0.00003 0.00000 -0.00013 -0.00013 1.88391 A7 1.92927 -0.00113 0.00000 -0.00256 -0.00276 1.92651 A8 1.92036 0.00243 0.00000 0.02872 0.02877 1.94913 A9 1.88689 -0.00060 0.00000 -0.02248 -0.02254 1.86435 A10 2.03153 -0.00137 0.00000 -0.00310 -0.00326 2.02828 A11 1.82829 0.00096 0.00000 -0.00555 -0.00567 1.82262 A12 1.85897 -0.00034 0.00000 0.00080 0.00097 1.85994 A13 2.04403 -0.00062 0.00000 -0.00150 -0.00179 2.04224 A14 1.96414 -0.00041 0.00000 -0.01404 -0.01418 1.94997 A15 1.94264 0.00053 0.00000 0.01386 0.01378 1.95642 A16 1.81190 0.00009 0.00000 -0.02401 -0.02433 1.78757 A17 1.78478 0.00049 0.00000 0.02618 0.02597 1.81075 A18 1.90236 -0.00001 0.00000 0.00098 0.00106 1.90343 A19 1.91036 -0.00006 0.00000 0.00055 0.00055 1.91091 A20 1.94497 -0.00026 0.00000 -0.00040 -0.00040 1.94457 A21 1.95229 0.00050 0.00000 0.00004 0.00004 1.95233 A22 1.88718 0.00011 0.00000 0.00025 0.00025 1.88742 A23 1.88634 -0.00018 0.00000 -0.00007 -0.00007 1.88627 A24 1.88059 -0.00012 0.00000 -0.00037 -0.00037 1.88023 D1 -3.05599 -0.00043 0.00000 0.00630 0.00631 -3.04968 D2 0.95939 0.00035 0.00000 -0.01036 -0.01048 0.94890 D3 -1.06421 -0.00021 0.00000 -0.01416 -0.01405 -1.07826 D4 -0.96096 -0.00028 0.00000 0.00604 0.00604 -0.95492 D5 3.05441 0.00050 0.00000 -0.01063 -0.01075 3.04366 D6 1.03082 -0.00007 0.00000 -0.01443 -0.01432 1.01650 D7 1.13881 -0.00028 0.00000 0.00591 0.00591 1.14473 D8 -1.12900 0.00050 0.00000 -0.01076 -0.01087 -1.13987 D9 3.13059 -0.00006 0.00000 -0.01456 -0.01444 3.11615 D10 -1.94779 -0.00034 0.00000 0.00000 0.00001 -1.94778 D11 2.23762 0.00037 0.00000 0.04568 0.04560 2.28322 D12 0.09623 0.00029 0.00000 0.04435 0.04444 0.14067 D13 0.25938 0.00089 0.00000 0.03513 0.03506 0.29444 D14 -1.83840 0.00160 0.00000 0.08081 0.08066 -1.75774 D15 2.30340 0.00152 0.00000 0.07947 0.07949 2.38289 D16 2.30684 0.00038 0.00000 0.03056 0.03057 2.33741 D17 0.20906 0.00109 0.00000 0.07624 0.07617 0.28524 D18 -1.93232 0.00101 0.00000 0.07490 0.07501 -1.85732 D19 -1.03114 -0.00028 0.00000 0.00183 0.00184 -1.02930 D20 1.05543 -0.00034 0.00000 0.00225 0.00225 1.05769 D21 -3.12129 -0.00033 0.00000 0.00153 0.00153 -3.11976 D22 3.04044 0.00025 0.00000 -0.01765 -0.01771 3.02273 D23 -1.15617 0.00019 0.00000 -0.01724 -0.01729 -1.17347 D24 0.95028 0.00020 0.00000 -0.01796 -0.01801 0.93227 D25 1.00996 0.00008 0.00000 -0.00946 -0.00941 1.00055 D26 3.09653 0.00001 0.00000 -0.00904 -0.00899 3.08754 D27 -1.08020 0.00002 0.00000 -0.00976 -0.00971 -1.08991 Item Value Threshold Converged? Maximum Force 0.002298 0.000450 NO RMS Force 0.000622 0.000300 NO Maximum Displacement 0.085278 0.001800 NO RMS Displacement 0.025709 0.001200 NO Predicted change in Energy=-2.904582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087340 -0.878680 0.002128 2 6 0 0.113263 0.052319 1.205097 3 6 0 1.599466 0.068552 1.631521 4 35 0 2.047802 -0.766522 3.388622 5 6 0 -0.904424 -0.227959 2.312448 6 1 0 -1.115340 -0.824984 -0.363736 7 1 0 0.575472 -0.610965 -0.824292 8 1 0 0.116036 -1.918924 0.273902 9 1 0 -1.915480 -0.094777 1.920489 10 1 0 -0.816373 -1.249866 2.685236 11 1 0 -0.778431 0.446965 3.160267 12 1 0 -0.081135 1.072832 0.852587 13 1 0 1.971772 1.081092 1.752447 14 1 0 2.232820 -0.460175 0.925398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534319 0.000000 3 C 2.529325 1.546253 0.000000 4 Br 4.004965 3.029971 1.996436 0.000000 5 C 2.535476 1.529860 2.611713 3.188078 0.000000 6 H 1.092485 2.177238 3.485632 4.908062 2.750070 7 H 1.092685 2.184491 2.746147 4.465489 3.489402 8 H 1.094227 2.180122 2.827323 3.842034 2.838375 9 H 2.763459 2.156205 3.530584 4.279516 1.092521 10 H 2.805056 2.179616 2.947002 2.988623 1.091338 11 H 3.494107 2.184847 2.852132 3.084200 1.090960 12 H 2.128783 1.097042 2.107068 3.787752 2.121569 13 H 3.338302 2.193632 1.085575 2.469114 3.209318 14 H 2.531939 2.198501 1.085956 2.489087 3.438043 6 7 8 9 10 6 H 0.000000 7 H 1.765436 0.000000 8 H 1.766232 1.768578 0.000000 9 H 2.528064 3.742340 3.188388 0.000000 10 H 3.092917 3.829127 2.670498 1.768362 0.000000 11 H 3.761644 4.339237 3.837787 1.767319 1.762478 12 H 2.480067 2.465407 3.053582 2.422508 3.048624 13 H 4.200193 3.384123 3.824912 4.064681 3.751962 14 H 3.606263 2.414737 2.652013 4.281602 3.608078 11 12 13 14 11 H 0.000000 12 H 2.490646 0.000000 13 H 3.153997 2.241482 0.000000 14 H 3.858132 2.776653 1.768519 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3830122 1.4993626 1.3479647 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 329.6521190006 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.32D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.004619 -0.002753 -0.002761 Rot= 0.999995 -0.001564 -0.001006 0.002458 Ang= -0.35 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04202862 A.U. after 9 cycles NFock= 9 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000583827 -0.002226671 0.001795703 2 6 0.001140019 0.001526702 -0.003086034 3 6 -0.000689345 0.002599043 0.002204884 4 35 0.000169100 -0.002052731 -0.001192750 5 6 -0.000057452 -0.000007407 0.000061317 6 1 0.000005790 -0.000023697 0.000006283 7 1 -0.000013342 0.000019837 0.000015844 8 1 -0.000030314 -0.000007378 -0.000001778 9 1 -0.000052615 0.000007675 0.000026185 10 1 0.000004856 0.000010960 -0.000013675 11 1 0.000027696 0.000039544 0.000001881 12 1 0.000063467 -0.000008530 0.000046480 13 1 0.000014462 0.000036920 0.000058861 14 1 0.000001503 0.000085735 0.000076800 ------------------------------------------------------------------- Cartesian Forces: Max 0.003086034 RMS 0.000969468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002961238 RMS 0.000612859 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 70 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.89D-04 DEPred=-2.90D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 1.0163D+00 5.6772D-01 Trust test= 9.94D-01 RLast= 1.89D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00292 0.00347 0.01264 0.03806 0.04097 Eigenvalues --- 0.04338 0.04514 0.04605 0.04701 0.04943 Eigenvalues --- 0.05013 0.10946 0.12052 0.12351 0.13018 Eigenvalues --- 0.13309 0.14022 0.14555 0.15125 0.16901 Eigenvalues --- 0.17542 0.18827 0.24023 0.28177 0.28518 Eigenvalues --- 0.32827 0.33342 0.33522 0.33887 0.33971 Eigenvalues --- 0.34118 0.34274 0.34662 0.35006 0.35398 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.47884698D-06 EMin= 2.92426321D-03 Quartic linear search produced a step of 0.03104. Iteration 1 RMS(Cart)= 0.00170471 RMS(Int)= 0.00000377 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000308 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89944 0.00002 -0.00002 -0.00014 -0.00016 2.89929 R2 2.06450 -0.00001 0.00000 -0.00006 -0.00006 2.06444 R3 2.06488 -0.00002 -0.00000 -0.00007 -0.00007 2.06480 R4 2.06779 0.00000 0.00000 0.00005 0.00005 2.06784 R5 2.92200 -0.00016 -0.00008 -0.00047 -0.00055 2.92144 R6 2.89102 0.00010 -0.00004 0.00049 0.00045 2.89147 R7 2.07311 -0.00003 0.00003 0.00000 0.00003 2.07314 R8 3.77272 -0.00015 0.00003 -0.00062 -0.00059 3.77213 R9 2.05144 0.00005 0.00000 0.00011 0.00012 2.05155 R10 2.05216 -0.00009 0.00001 -0.00023 -0.00023 2.05193 R11 2.06457 0.00004 -0.00001 0.00009 0.00009 2.06465 R12 2.06233 -0.00001 -0.00001 -0.00004 -0.00004 2.06229 R13 2.06162 0.00003 0.00001 0.00002 0.00003 2.06165 A1 1.93454 0.00001 0.00000 -0.00012 -0.00012 1.93442 A2 1.94444 -0.00003 -0.00003 -0.00015 -0.00018 1.94426 A3 1.93672 0.00002 0.00003 0.00028 0.00032 1.93704 A4 1.88122 0.00000 0.00001 0.00012 0.00013 1.88134 A5 1.88052 -0.00003 -0.00001 -0.00030 -0.00031 1.88020 A6 1.88391 0.00002 -0.00000 0.00017 0.00017 1.88408 A7 1.92651 0.00053 -0.00009 0.00183 0.00174 1.92825 A8 1.94913 -0.00117 0.00089 -0.00023 0.00067 1.94979 A9 1.86435 0.00090 -0.00070 0.00012 -0.00058 1.86376 A10 2.02828 -0.00003 -0.00010 0.00016 0.00005 2.02833 A11 1.82262 -0.00004 -0.00018 -0.00128 -0.00146 1.82116 A12 1.85994 -0.00001 0.00003 -0.00082 -0.00079 1.85915 A13 2.04224 -0.00039 -0.00006 -0.00141 -0.00147 2.04077 A14 1.94997 0.00069 -0.00044 0.00013 -0.00032 1.94965 A15 1.95642 -0.00045 0.00043 0.00109 0.00152 1.95794 A16 1.78757 0.00116 -0.00076 0.00000 -0.00077 1.78681 A17 1.81075 -0.00092 0.00081 0.00018 0.00098 1.81173 A18 1.90343 -0.00005 0.00003 -0.00005 -0.00002 1.90341 A19 1.91091 0.00007 0.00002 0.00032 0.00034 1.91125 A20 1.94457 -0.00001 -0.00001 0.00005 0.00004 1.94461 A21 1.95233 -0.00007 0.00000 -0.00055 -0.00055 1.95178 A22 1.88742 -0.00002 0.00001 0.00007 0.00008 1.88750 A23 1.88627 -0.00001 -0.00000 -0.00006 -0.00006 1.88622 A24 1.88023 0.00003 -0.00001 0.00017 0.00016 1.88038 D1 -3.04968 -0.00043 0.00020 0.00020 0.00040 -3.04929 D2 0.94890 0.00015 -0.00033 -0.00138 -0.00171 0.94719 D3 -1.07826 0.00026 -0.00044 -0.00035 -0.00078 -1.07904 D4 -0.95492 -0.00043 0.00019 0.00017 0.00035 -0.95457 D5 3.04366 0.00015 -0.00033 -0.00142 -0.00176 3.04191 D6 1.01650 0.00026 -0.00044 -0.00038 -0.00082 1.01568 D7 1.14473 -0.00042 0.00018 0.00048 0.00066 1.14539 D8 -1.13987 0.00016 -0.00034 -0.00111 -0.00145 -1.14132 D9 3.11615 0.00027 -0.00045 -0.00007 -0.00051 3.11563 D10 -1.94778 0.00296 0.00000 0.00000 0.00000 -1.94778 D11 2.28322 0.00116 0.00142 0.00091 0.00232 2.28554 D12 0.14067 0.00105 0.00138 0.00008 0.00146 0.14213 D13 0.29444 0.00176 0.00109 0.00151 0.00260 0.29704 D14 -1.75774 -0.00004 0.00250 0.00242 0.00492 -1.75282 D15 2.38289 -0.00015 0.00247 0.00159 0.00406 2.38695 D16 2.33741 0.00170 0.00095 -0.00029 0.00066 2.33807 D17 0.28524 -0.00010 0.00236 0.00061 0.00298 0.28821 D18 -1.85732 -0.00021 0.00233 -0.00022 0.00212 -1.85520 D19 -1.02930 -0.00029 0.00006 0.00075 0.00081 -1.02849 D20 1.05769 -0.00026 0.00007 0.00108 0.00115 1.05884 D21 -3.11976 -0.00028 0.00005 0.00096 0.00100 -3.11876 D22 3.02273 0.00009 -0.00055 -0.00179 -0.00234 3.02039 D23 -1.17347 0.00011 -0.00054 -0.00146 -0.00200 -1.17546 D24 0.93227 0.00010 -0.00056 -0.00159 -0.00215 0.93012 D25 1.00055 0.00016 -0.00029 0.00029 -0.00000 1.00055 D26 3.08754 0.00018 -0.00028 0.00062 0.00034 3.08788 D27 -1.08991 0.00017 -0.00030 0.00049 0.00019 -1.08972 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.005349 0.001800 NO RMS Displacement 0.001704 0.001200 NO Predicted change in Energy=-1.472181D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087797 -0.879457 0.001484 2 6 0 0.113996 0.050715 1.204787 3 6 0 1.599813 0.068661 1.631426 4 35 0 2.045958 -0.767050 3.388429 5 6 0 -0.904006 -0.227813 2.312623 6 1 0 -1.116118 -0.825317 -0.363317 7 1 0 0.574328 -0.611146 -0.825242 8 1 0 0.115361 -1.920053 0.272176 9 1 0 -1.915151 -0.093763 1.921061 10 1 0 -0.816884 -1.249477 2.686227 11 1 0 -0.776769 0.447838 3.159697 12 1 0 -0.079925 1.071345 0.852302 13 1 0 1.969880 1.081771 1.754978 14 1 0 2.235422 -0.457345 0.925482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534236 0.000000 3 C 2.530547 1.545962 0.000000 4 Br 4.004615 3.028120 1.996125 0.000000 5 C 2.536178 1.530100 2.611711 3.185973 0.000000 6 H 1.092454 2.177054 3.486328 4.906905 2.750028 7 H 1.092647 2.184259 2.747540 4.465985 3.489787 8 H 1.094251 2.180296 2.829512 3.842870 2.840107 9 H 2.764293 2.156700 3.530615 4.277484 1.092568 10 H 2.806479 2.179839 2.947968 2.986919 1.091314 11 H 3.494382 2.184683 2.850882 3.081568 1.090976 12 H 2.128281 1.097058 2.105690 3.785632 2.121193 13 H 3.339938 2.193192 1.085636 2.468216 3.207054 14 H 2.535606 2.199224 1.085836 2.489563 3.439892 6 7 8 9 10 6 H 0.000000 7 H 1.765461 0.000000 8 H 1.766024 1.768676 0.000000 9 H 2.528242 3.742642 3.190163 0.000000 10 H 3.093408 3.830581 2.673274 1.768430 0.000000 11 H 3.761344 4.338969 3.839346 1.767332 1.762572 12 H 2.479668 2.464341 3.053382 2.422349 3.048377 13 H 4.200897 3.386896 3.827386 4.062379 3.750732 14 H 3.609602 2.418247 2.657251 4.283763 3.611685 11 12 13 14 11 H 0.000000 12 H 2.489664 0.000000 13 H 3.149474 2.239783 0.000000 14 H 3.858027 2.775442 1.768461 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3817081 1.5003465 1.3488042 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 329.7132579502 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.33D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000079 -0.000636 -0.000991 Rot= 1.000000 0.000040 0.000144 0.000122 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) = -2732.04203011 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000498785 -0.002337094 0.001896865 2 6 0.000931475 0.001844306 -0.003178933 3 6 -0.000750817 0.002669501 0.002434137 4 35 0.000337482 -0.002182068 -0.001113581 5 6 0.000020441 -0.000009208 -0.000008817 6 1 -0.000002491 0.000002343 -0.000001956 7 1 0.000001767 0.000003286 -0.000004005 8 1 -0.000007582 0.000001728 -0.000005815 9 1 -0.000001859 0.000004652 -0.000000935 10 1 -0.000002697 0.000004550 -0.000002460 11 1 0.000004911 0.000008761 0.000008642 12 1 -0.000013547 -0.000006372 -0.000007966 13 1 0.000001998 0.000006523 -0.000011977 14 1 -0.000020297 -0.000010908 -0.000003198 ------------------------------------------------------------------- Cartesian Forces: Max 0.003178933 RMS 0.001016717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003075633 RMS 0.000631392 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 70 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.49D-06 DEPred=-1.47D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-02 DXNew= 1.0163D+00 3.1569D-02 Trust test= 1.01D+00 RLast= 1.05D-02 DXMaxT set to 6.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00292 0.00347 0.01259 0.03699 0.04102 Eigenvalues --- 0.04396 0.04512 0.04599 0.04700 0.04975 Eigenvalues --- 0.05040 0.10948 0.12047 0.12428 0.13085 Eigenvalues --- 0.13362 0.14049 0.14579 0.15139 0.16997 Eigenvalues --- 0.17714 0.18940 0.24279 0.28197 0.28424 Eigenvalues --- 0.32196 0.33342 0.33437 0.33691 0.33897 Eigenvalues --- 0.34117 0.34272 0.34395 0.34766 0.35054 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.29769313D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99375 0.00625 Iteration 1 RMS(Cart)= 0.00024806 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89929 0.00000 0.00000 0.00001 0.00001 2.89930 R2 2.06444 0.00000 0.00000 0.00001 0.00002 2.06445 R3 2.06480 0.00000 0.00000 0.00001 0.00001 2.06482 R4 2.06784 -0.00000 -0.00000 -0.00002 -0.00002 2.06782 R5 2.92144 -0.00005 0.00000 -0.00019 -0.00019 2.92126 R6 2.89147 -0.00002 -0.00000 -0.00006 -0.00006 2.89141 R7 2.07314 -0.00000 -0.00000 0.00001 0.00001 2.07315 R8 3.77213 0.00001 0.00000 0.00008 0.00008 3.77221 R9 2.05155 0.00001 -0.00000 0.00001 0.00001 2.05156 R10 2.05193 -0.00000 0.00000 -0.00001 -0.00001 2.05192 R11 2.06465 0.00000 -0.00000 0.00001 0.00001 2.06466 R12 2.06229 -0.00001 0.00000 -0.00002 -0.00002 2.06227 R13 2.06165 0.00001 -0.00000 0.00003 0.00003 2.06168 A1 1.93442 -0.00000 0.00000 -0.00006 -0.00006 1.93436 A2 1.94426 -0.00000 0.00000 -0.00004 -0.00004 1.94422 A3 1.93704 0.00001 -0.00000 0.00013 0.00013 1.93717 A4 1.88134 0.00000 -0.00000 -0.00004 -0.00004 1.88130 A5 1.88020 -0.00000 0.00000 -0.00004 -0.00004 1.88017 A6 1.88408 -0.00000 -0.00000 0.00004 0.00004 1.88412 A7 1.92825 0.00034 -0.00001 0.00008 0.00007 1.92832 A8 1.94979 -0.00115 -0.00000 0.00014 0.00014 1.94993 A9 1.86376 0.00094 0.00000 -0.00022 -0.00022 1.86355 A10 2.02833 0.00007 -0.00000 -0.00001 -0.00001 2.02832 A11 1.82116 0.00003 0.00001 0.00008 0.00009 1.82125 A12 1.85915 -0.00005 0.00000 -0.00011 -0.00010 1.85905 A13 2.04077 -0.00004 0.00001 -0.00013 -0.00012 2.04065 A14 1.94965 0.00066 0.00000 0.00014 0.00014 1.94979 A15 1.95794 -0.00066 -0.00001 -0.00020 -0.00021 1.95774 A16 1.78681 0.00112 0.00000 0.00017 0.00017 1.78698 A17 1.81173 -0.00104 -0.00001 -0.00004 -0.00004 1.81169 A18 1.90341 0.00001 0.00000 0.00008 0.00008 1.90349 A19 1.91125 -0.00000 -0.00000 -0.00000 -0.00001 1.91125 A20 1.94461 0.00000 -0.00000 0.00006 0.00006 1.94466 A21 1.95178 -0.00001 0.00000 -0.00007 -0.00007 1.95171 A22 1.88750 0.00000 -0.00000 0.00002 0.00002 1.88752 A23 1.88622 0.00000 0.00000 -0.00002 -0.00002 1.88620 A24 1.88038 0.00000 -0.00000 0.00002 0.00002 1.88040 D1 -3.04929 -0.00043 -0.00000 0.00050 0.00050 -3.04878 D2 0.94719 0.00016 0.00001 0.00034 0.00035 0.94754 D3 -1.07904 0.00028 0.00000 0.00052 0.00053 -1.07852 D4 -0.95457 -0.00043 -0.00000 0.00039 0.00038 -0.95419 D5 3.04191 0.00015 0.00001 0.00022 0.00023 3.04213 D6 1.01568 0.00027 0.00001 0.00040 0.00041 1.01608 D7 1.14539 -0.00043 -0.00000 0.00050 0.00050 1.14589 D8 -1.14132 0.00016 0.00001 0.00034 0.00034 -1.14098 D9 3.11563 0.00028 0.00000 0.00052 0.00052 3.11616 D10 -1.94778 0.00308 -0.00000 0.00000 -0.00000 -1.94778 D11 2.28554 0.00111 -0.00001 -0.00024 -0.00026 2.28529 D12 0.14213 0.00109 -0.00001 -0.00031 -0.00032 0.14181 D13 0.29704 0.00182 -0.00002 0.00026 0.00024 0.29728 D14 -1.75282 -0.00015 -0.00003 0.00002 -0.00001 -1.75283 D15 2.38695 -0.00016 -0.00003 -0.00005 -0.00007 2.38688 D16 2.33807 0.00181 -0.00000 0.00018 0.00017 2.33824 D17 0.28821 -0.00015 -0.00002 -0.00007 -0.00009 0.28813 D18 -1.85520 -0.00017 -0.00001 -0.00013 -0.00015 -1.85535 D19 -1.02849 -0.00034 -0.00001 -0.00038 -0.00039 -1.02888 D20 1.05884 -0.00034 -0.00001 -0.00033 -0.00034 1.05850 D21 -3.11876 -0.00034 -0.00001 -0.00031 -0.00032 -3.11908 D22 3.02039 0.00019 0.00001 -0.00062 -0.00060 3.01979 D23 -1.17546 0.00019 0.00001 -0.00056 -0.00055 -1.17601 D24 0.93012 0.00019 0.00001 -0.00055 -0.00053 0.92959 D25 1.00055 0.00014 0.00000 -0.00064 -0.00064 0.99991 D26 3.08788 0.00015 -0.00000 -0.00058 -0.00058 3.08729 D27 -1.08972 0.00015 -0.00000 -0.00057 -0.00057 -1.09029 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000751 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in Energy=-3.324246D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5342 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0925 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0926 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0943 -DE/DX = 0.0 ! ! R5 R(2,3) 1.546 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5301 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0971 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9961 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0856 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0858 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0926 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0913 -DE/DX = 0.0 ! ! R13 R(5,11) 1.091 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.8338 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.3979 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.9843 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.793 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.7278 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9499 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.4806 -DE/DX = 0.0003 ! ! A8 A(1,2,5) 111.7148 -DE/DX = -0.0012 ! ! A9 A(1,2,12) 106.7858 -DE/DX = 0.0009 ! ! A10 A(3,2,5) 116.2147 -DE/DX = 0.0001 ! ! A11 A(3,2,12) 104.3448 -DE/DX = 0.0 ! ! A12 A(5,2,12) 106.5217 -DE/DX = -0.0001 ! ! A13 A(2,3,4) 116.9274 -DE/DX = 0.0 ! ! A14 A(2,3,13) 111.7066 -DE/DX = 0.0007 ! ! A15 A(2,3,14) 112.1819 -DE/DX = -0.0007 ! ! A16 A(4,3,13) 102.3767 -DE/DX = 0.0011 ! ! A17 A(4,3,14) 103.8047 -DE/DX = -0.001 ! ! A18 A(13,3,14) 109.0575 -DE/DX = 0.0 ! ! A19 A(2,5,9) 109.5068 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.4179 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.8288 -DE/DX = 0.0 ! ! A22 A(9,5,10) 108.1458 -DE/DX = 0.0 ! ! A23 A(9,5,11) 108.0722 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.7379 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -174.7112 -DE/DX = -0.0004 ! ! D2 D(6,1,2,5) 54.27 -DE/DX = 0.0002 ! ! D3 D(6,1,2,12) -61.8246 -DE/DX = 0.0003 ! ! D4 D(7,1,2,3) -54.6928 -DE/DX = -0.0004 ! ! D5 D(7,1,2,5) 174.2885 -DE/DX = 0.0002 ! ! D6 D(7,1,2,12) 58.1939 -DE/DX = 0.0003 ! ! D7 D(8,1,2,3) 65.6259 -DE/DX = -0.0004 ! ! D8 D(8,1,2,5) -65.3929 -DE/DX = 0.0002 ! ! D9 D(8,1,2,12) 178.5126 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) -111.5998 -DE/DX = 0.0031 ! ! D11 D(1,2,3,13) 130.952 -DE/DX = 0.0011 ! ! D12 D(1,2,3,14) 8.1435 -DE/DX = 0.0011 ! ! D13 D(5,2,3,4) 17.019 -DE/DX = 0.0018 ! ! D14 D(5,2,3,13) -100.4292 -DE/DX = -0.0001 ! ! D15 D(5,2,3,14) 136.7623 -DE/DX = -0.0002 ! ! D16 D(12,2,3,4) 133.9617 -DE/DX = 0.0018 ! ! D17 D(12,2,3,13) 16.5134 -DE/DX = -0.0002 ! ! D18 D(12,2,3,14) -106.2951 -DE/DX = -0.0002 ! ! D19 D(1,2,5,9) -58.9281 -DE/DX = -0.0003 ! ! D20 D(1,2,5,10) 60.6671 -DE/DX = -0.0003 ! ! D21 D(1,2,5,11) -178.6916 -DE/DX = -0.0003 ! ! D22 D(3,2,5,9) 173.0557 -DE/DX = 0.0002 ! ! D23 D(3,2,5,10) -67.3492 -DE/DX = 0.0002 ! ! D24 D(3,2,5,11) 53.2921 -DE/DX = 0.0002 ! ! D25 D(12,2,5,9) 57.3272 -DE/DX = 0.0001 ! ! D26 D(12,2,5,10) 176.9224 -DE/DX = 0.0001 ! ! D27 D(12,2,5,11) -62.4363 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00775830 RMS(Int)= 0.00622922 Iteration 2 RMS(Cart)= 0.00006929 RMS(Int)= 0.00622900 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00622900 Iteration 1 RMS(Cart)= 0.00488158 RMS(Int)= 0.00391804 Iteration 2 RMS(Cart)= 0.00307116 RMS(Int)= 0.00435112 Iteration 3 RMS(Cart)= 0.00193176 RMS(Int)= 0.00498550 Iteration 4 RMS(Cart)= 0.00121492 RMS(Int)= 0.00548015 Iteration 5 RMS(Cart)= 0.00076403 RMS(Int)= 0.00581909 Iteration 6 RMS(Cart)= 0.00048045 RMS(Int)= 0.00604128 Iteration 7 RMS(Cart)= 0.00030211 RMS(Int)= 0.00618417 Iteration 8 RMS(Cart)= 0.00018997 RMS(Int)= 0.00627518 Iteration 9 RMS(Cart)= 0.00011945 RMS(Int)= 0.00633284 Iteration 10 RMS(Cart)= 0.00007511 RMS(Int)= 0.00636927 Iteration 11 RMS(Cart)= 0.00004723 RMS(Int)= 0.00639224 Iteration 12 RMS(Cart)= 0.00002970 RMS(Int)= 0.00640671 Iteration 13 RMS(Cart)= 0.00001867 RMS(Int)= 0.00641582 Iteration 14 RMS(Cart)= 0.00001174 RMS(Int)= 0.00642155 Iteration 15 RMS(Cart)= 0.00000738 RMS(Int)= 0.00642515 Iteration 16 RMS(Cart)= 0.00000464 RMS(Int)= 0.00642742 Iteration 17 RMS(Cart)= 0.00000292 RMS(Int)= 0.00642885 Iteration 18 RMS(Cart)= 0.00000184 RMS(Int)= 0.00642974 Iteration 19 RMS(Cart)= 0.00000115 RMS(Int)= 0.00643031 Iteration 20 RMS(Cart)= 0.00000073 RMS(Int)= 0.00643066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089336 -0.885089 0.015007 2 6 0 0.118604 0.064755 1.201818 3 6 0 1.602023 0.087192 1.636172 4 35 0 2.053027 -0.814159 3.359350 5 6 0 -0.905546 -0.225030 2.301032 6 1 0 -1.119445 -0.836593 -0.345550 7 1 0 0.568724 -0.630557 -0.819311 8 1 0 0.114854 -1.921192 0.301695 9 1 0 -1.914694 -0.096384 1.902544 10 1 0 -0.814159 -1.247484 2.671420 11 1 0 -0.789161 0.448274 3.151559 12 1 0 -0.078953 1.086398 0.854300 13 1 0 1.980435 1.096156 1.768170 14 1 0 2.231736 -0.437382 0.923909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534263 0.000000 3 C 2.536573 1.545865 0.000000 4 Br 3.972326 3.028106 1.996291 0.000000 5 C 2.515509 1.530075 2.612934 3.196914 0.000000 6 H 1.092465 2.177049 3.490987 4.877639 2.724731 7 H 1.092664 2.184268 2.759033 4.438250 3.474833 8 H 1.094254 2.180418 2.833038 3.785669 2.813456 9 H 2.741676 2.156684 3.531565 4.287224 1.092576 10 H 2.777270 2.179850 2.948056 2.980230 1.091307 11 H 3.479306 2.184631 2.853864 3.116881 1.090999 12 H 2.142727 1.097065 2.106043 3.799043 2.120408 13 H 3.358997 2.202489 1.085646 2.487253 3.218440 14 H 2.532571 2.189680 1.085833 2.470884 3.432797 6 7 8 9 10 6 H 0.000000 7 H 1.765451 0.000000 8 H 1.766006 1.768726 0.000000 9 H 2.496849 3.723063 3.164129 0.000000 10 H 3.060088 3.805018 2.632973 1.768440 0.000000 11 H 3.740286 4.333074 3.814884 1.767346 1.762599 12 H 2.494024 2.483625 3.064071 2.422340 3.047861 13 H 4.220496 3.416068 3.838662 4.075811 3.757428 14 H 3.605733 2.416969 2.658953 4.273978 3.603822 11 12 13 14 11 H 0.000000 12 H 2.487769 0.000000 13 H 3.162939 2.253072 0.000000 14 H 3.856505 2.768760 1.768521 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3297799 1.5053698 1.3599579 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 329.9266504422 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.36D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.008102 0.025882 -0.004455 Rot= 0.999974 -0.005886 -0.002486 0.003318 Ang= -0.83 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) = -2732.04232797 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001205925 -0.000437471 0.000132398 2 6 -0.000666897 0.000150548 -0.000914506 3 6 -0.000510411 -0.001431430 -0.000119504 4 35 -0.000188657 -0.000685173 -0.000481463 5 6 0.000318843 0.001494806 0.001824651 6 1 0.000109149 0.000070002 0.000096969 7 1 -0.000010516 -0.000244704 -0.000326596 8 1 0.000064572 0.000280336 0.000254091 9 1 0.000090749 0.000068584 0.000056624 10 1 0.000096896 0.000087136 -0.000098855 11 1 -0.000188677 0.000009094 0.000372614 12 1 -0.000031084 -0.000648425 -0.001345395 13 1 -0.000692513 -0.000060759 0.001429737 14 1 0.000402620 0.001347456 -0.000880765 ------------------------------------------------------------------- Cartesian Forces: Max 0.001824651 RMS 0.000685965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002139279 RMS 0.000627700 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 71 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00292 0.00347 0.01252 0.03700 0.04105 Eigenvalues --- 0.04400 0.04511 0.04599 0.04699 0.04971 Eigenvalues --- 0.05037 0.10962 0.12044 0.12432 0.13086 Eigenvalues --- 0.13381 0.14047 0.14583 0.15142 0.16989 Eigenvalues --- 0.17715 0.18938 0.24285 0.28193 0.28417 Eigenvalues --- 0.32199 0.33342 0.33438 0.33689 0.33897 Eigenvalues --- 0.34118 0.34271 0.34400 0.34770 0.35055 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.48206653D-04 EMin= 2.92471344D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02587774 RMS(Int)= 0.00056341 Iteration 2 RMS(Cart)= 0.00056971 RMS(Int)= 0.00009070 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00009070 Iteration 1 RMS(Cart)= 0.00000979 RMS(Int)= 0.00000786 Iteration 2 RMS(Cart)= 0.00000616 RMS(Int)= 0.00000873 Iteration 3 RMS(Cart)= 0.00000388 RMS(Int)= 0.00001000 Iteration 4 RMS(Cart)= 0.00000245 RMS(Int)= 0.00001100 Iteration 5 RMS(Cart)= 0.00000154 RMS(Int)= 0.00001168 Iteration 6 RMS(Cart)= 0.00000097 RMS(Int)= 0.00001213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89934 -0.00010 0.00000 -0.00063 -0.00063 2.89871 R2 2.06446 -0.00013 0.00000 0.00008 0.00008 2.06454 R3 2.06484 0.00019 0.00000 -0.00009 -0.00009 2.06475 R4 2.06784 -0.00019 0.00000 -0.00008 -0.00008 2.06776 R5 2.92126 -0.00098 0.00000 -0.00454 -0.00454 2.91672 R6 2.89142 0.00102 0.00000 -0.00102 -0.00102 2.89040 R7 2.07315 -0.00017 0.00000 0.00099 0.00099 2.07414 R8 3.77244 -0.00015 0.00000 0.00084 0.00084 3.77329 R9 2.05157 -0.00012 0.00000 0.00020 0.00020 2.05178 R10 2.05193 0.00016 0.00000 -0.00003 -0.00003 2.05190 R11 2.06467 -0.00010 0.00000 -0.00001 -0.00001 2.06466 R12 2.06227 -0.00011 0.00000 -0.00030 -0.00030 2.06197 R13 2.06169 0.00028 0.00000 0.00065 0.00065 2.06234 A1 1.93436 -0.00014 0.00000 -0.00042 -0.00042 1.93395 A2 1.94422 0.00065 0.00000 -0.00123 -0.00123 1.94300 A3 1.93717 -0.00058 0.00000 0.00202 0.00202 1.93919 A4 1.88129 -0.00015 0.00000 0.00008 0.00008 1.88137 A5 1.88016 0.00025 0.00000 -0.00082 -0.00082 1.87934 A6 1.88413 -0.00003 0.00000 0.00033 0.00033 1.88447 A7 1.93520 -0.00106 0.00000 -0.00126 -0.00148 1.93371 A8 1.92596 0.00214 0.00000 0.02918 0.02923 1.95520 A9 1.88293 -0.00036 0.00000 -0.02328 -0.02333 1.85960 A10 2.02996 -0.00137 0.00000 -0.00352 -0.00373 2.02624 A11 1.82171 0.00097 0.00000 -0.00559 -0.00570 1.81601 A12 1.85814 -0.00033 0.00000 -0.00017 0.00001 1.85815 A13 2.04068 -0.00073 0.00000 -0.00426 -0.00452 2.03615 A14 1.96290 -0.00024 0.00000 -0.01294 -0.01310 1.94980 A15 1.94463 0.00037 0.00000 0.01322 0.01318 1.95781 A16 1.80897 0.00039 0.00000 -0.02240 -0.02275 1.78621 A17 1.78961 0.00026 0.00000 0.02577 0.02564 1.81525 A18 1.90350 0.00000 0.00000 0.00197 0.00205 1.90554 A19 1.91125 -0.00004 0.00000 0.00089 0.00089 1.91214 A20 1.94466 -0.00026 0.00000 -0.00010 -0.00010 1.94457 A21 1.95171 0.00049 0.00000 -0.00085 -0.00085 1.95086 A22 1.88751 0.00010 0.00000 0.00040 0.00040 1.88792 A23 1.88620 -0.00018 0.00000 -0.00026 -0.00026 1.88594 A24 1.88040 -0.00012 0.00000 -0.00007 -0.00007 1.88033 D1 -3.05762 -0.00054 0.00000 0.01028 0.01030 -3.04732 D2 0.95061 0.00040 0.00000 -0.00776 -0.00789 0.94272 D3 -1.07278 -0.00015 0.00000 -0.01003 -0.00992 -1.08270 D4 -0.96302 -0.00040 0.00000 0.00928 0.00931 -0.95372 D5 3.04520 0.00055 0.00000 -0.00875 -0.00889 3.03632 D6 1.02182 -0.00000 0.00000 -0.01102 -0.01091 1.01090 D7 1.13706 -0.00039 0.00000 0.01025 0.01028 1.14734 D8 -1.13790 0.00056 0.00000 -0.00778 -0.00792 -1.14581 D9 3.12190 0.00001 0.00000 -0.01005 -0.00994 3.11196 D10 -1.88496 0.00044 0.00000 0.00000 0.00001 -1.88495 D11 2.30808 0.00066 0.00000 0.04433 0.04424 2.35232 D12 0.16464 0.00056 0.00000 0.04139 0.04146 0.20610 D13 0.33406 0.00131 0.00000 0.03682 0.03675 0.37081 D14 -1.75609 0.00154 0.00000 0.08114 0.08098 -1.67510 D15 2.38367 0.00144 0.00000 0.07821 0.07820 2.46187 D16 2.37510 0.00083 0.00000 0.03088 0.03090 2.40600 D17 0.28495 0.00106 0.00000 0.07521 0.07514 0.36009 D18 -1.85848 0.00095 0.00000 0.07227 0.07235 -1.78613 D19 -1.03586 -0.00038 0.00000 0.00112 0.00113 -1.03474 D20 1.05151 -0.00044 0.00000 0.00214 0.00215 1.05366 D21 -3.12607 -0.00043 0.00000 0.00139 0.00140 -3.12467 D22 3.02373 0.00032 0.00000 -0.02057 -0.02063 3.00311 D23 -1.17207 0.00026 0.00000 -0.01955 -0.01960 -1.19168 D24 0.93353 0.00026 0.00000 -0.02030 -0.02035 0.91318 D25 1.00297 0.00012 0.00000 -0.01146 -0.01142 0.99155 D26 3.09035 0.00005 0.00000 -0.01044 -0.01039 3.07996 D27 -1.08723 0.00006 0.00000 -0.01119 -0.01114 -1.09837 Item Value Threshold Converged? Maximum Force 0.002306 0.000450 NO RMS Force 0.000626 0.000300 NO Maximum Displacement 0.083254 0.001800 NO RMS Displacement 0.025902 0.001200 NO Predicted change in Energy=-2.829236D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084692 -0.894817 0.006394 2 6 0 0.114758 0.046153 1.201272 3 6 0 1.596457 0.077895 1.632359 4 35 0 2.050366 -0.837721 3.347751 5 6 0 -0.903752 -0.213836 2.312360 6 1 0 -1.113018 -0.845242 -0.359199 7 1 0 0.577254 -0.631062 -0.821902 8 1 0 0.119485 -1.933282 0.284247 9 1 0 -1.914593 -0.074675 1.921792 10 1 0 -0.824207 -1.232450 2.695381 11 1 0 -0.768959 0.468912 3.153026 12 1 0 -0.077823 1.062505 0.834335 13 1 0 1.940876 1.091741 1.812226 14 1 0 2.245957 -0.395215 0.902072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533929 0.000000 3 C 2.533020 1.543462 0.000000 4 Br 3.965652 3.022446 1.996737 0.000000 5 C 2.540093 1.529534 2.607404 3.191877 0.000000 6 H 1.092507 2.176485 3.487082 4.873246 2.753124 7 H 1.092617 2.183061 2.750416 4.427050 3.491569 8 H 1.094211 2.181541 2.836139 3.783334 2.848991 9 H 2.773071 2.156853 3.526262 4.282114 1.092569 10 H 2.809186 2.179184 2.950701 2.973982 1.091149 11 H 3.497037 2.183810 2.839105 3.113486 1.091345 12 H 2.125239 1.097589 2.099883 3.802276 2.120322 13 H 3.363089 2.191170 1.085753 2.468329 3.169633 14 H 2.546324 2.196892 1.085819 2.493073 3.455789 6 7 8 9 10 6 H 0.000000 7 H 1.765499 0.000000 8 H 1.765479 1.768867 0.000000 9 H 2.537561 3.747896 3.205222 0.000000 10 H 3.092539 3.833671 2.682403 1.768565 0.000000 11 H 3.765780 4.338465 3.845746 1.767456 1.762704 12 H 2.477024 2.457725 3.052255 2.418567 3.047523 13 H 4.218205 3.430181 3.847460 4.029538 3.718536 14 H 3.616081 2.410867 2.696153 4.295667 3.652783 11 12 13 14 11 H 0.000000 12 H 2.491255 0.000000 13 H 3.086886 2.243272 0.000000 14 H 3.860470 2.743991 1.769885 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2772149 1.5114630 1.3634240 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 330.0525134974 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.52D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.005504 -0.002588 -0.004477 Rot= 0.999996 -0.001504 -0.000847 0.002371 Ang= -0.34 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04260840 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000717952 -0.002793590 0.002251167 2 6 0.001032612 0.002405117 -0.004076071 3 6 -0.000985453 0.002723001 0.003090195 4 35 0.000509360 -0.002428638 -0.001490161 5 6 -0.000087326 0.000070510 0.000076570 6 1 0.000014439 -0.000008797 0.000012169 7 1 -0.000007758 -0.000020743 0.000022186 8 1 0.000048339 -0.000000637 0.000031660 9 1 0.000007578 -0.000027402 0.000020713 10 1 0.000004893 -0.000025800 0.000017643 11 1 -0.000017611 -0.000048811 -0.000039596 12 1 0.000094888 0.000061950 0.000011795 13 1 -0.000014601 -0.000013900 0.000061378 14 1 0.000118592 0.000107741 0.000010352 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076071 RMS 0.001227063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003649273 RMS 0.000751444 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 71 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.80D-04 DEPred=-2.83D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 1.0163D+00 5.6103D-01 Trust test= 9.91D-01 RLast= 1.87D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00293 0.00348 0.01272 0.03679 0.04098 Eigenvalues --- 0.04381 0.04513 0.04597 0.04700 0.04970 Eigenvalues --- 0.05035 0.10947 0.12051 0.12445 0.13113 Eigenvalues --- 0.13378 0.14019 0.14583 0.15133 0.16951 Eigenvalues --- 0.17744 0.19019 0.24290 0.28157 0.28420 Eigenvalues --- 0.32244 0.33342 0.33458 0.33715 0.33896 Eigenvalues --- 0.34118 0.34268 0.34421 0.34767 0.35054 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.63618918D-06 EMin= 2.92657333D-03 Quartic linear search produced a step of 0.02544. Iteration 1 RMS(Cart)= 0.00121760 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000252 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000252 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89871 0.00001 -0.00002 -0.00005 -0.00006 2.89864 R2 2.06454 -0.00002 0.00000 -0.00009 -0.00009 2.06445 R3 2.06475 -0.00003 -0.00000 -0.00008 -0.00008 2.06467 R4 2.06776 0.00002 -0.00000 0.00007 0.00007 2.06783 R5 2.91672 0.00012 -0.00012 0.00050 0.00039 2.91711 R6 2.89040 0.00012 -0.00003 0.00038 0.00036 2.89076 R7 2.07414 0.00004 0.00003 0.00008 0.00011 2.07425 R8 3.77329 -0.00005 0.00002 -0.00041 -0.00039 3.77289 R9 2.05178 -0.00001 0.00001 0.00004 0.00005 2.05182 R10 2.05190 0.00002 -0.00000 0.00006 0.00006 2.05196 R11 2.06466 -0.00002 -0.00000 -0.00006 -0.00006 2.06460 R12 2.06197 0.00003 -0.00001 0.00010 0.00009 2.06206 R13 2.06234 -0.00006 0.00002 -0.00019 -0.00017 2.06217 A1 1.93395 0.00002 -0.00001 0.00022 0.00021 1.93416 A2 1.94300 0.00002 -0.00003 0.00012 0.00009 1.94309 A3 1.93919 -0.00007 0.00005 -0.00061 -0.00056 1.93863 A4 1.88137 0.00000 0.00000 0.00025 0.00026 1.88163 A5 1.87934 0.00003 -0.00002 0.00030 0.00028 1.87962 A6 1.88447 0.00000 0.00001 -0.00027 -0.00026 1.88421 A7 1.93371 0.00046 -0.00004 0.00029 0.00025 1.93396 A8 1.95520 -0.00148 0.00074 -0.00071 0.00004 1.95523 A9 1.85960 0.00118 -0.00059 0.00107 0.00048 1.86008 A10 2.02624 0.00012 -0.00009 -0.00011 -0.00021 2.02603 A11 1.81601 -0.00002 -0.00015 -0.00090 -0.00105 1.81497 A12 1.85815 -0.00003 0.00000 0.00049 0.00049 1.85864 A13 2.03615 0.00010 -0.00012 0.00057 0.00045 2.03661 A14 1.94980 0.00069 -0.00033 -0.00078 -0.00111 1.94869 A15 1.95781 -0.00060 0.00034 0.00127 0.00160 1.95941 A16 1.78621 0.00124 -0.00058 -0.00073 -0.00132 1.78489 A17 1.81525 -0.00135 0.00065 0.00025 0.00090 1.81614 A18 1.90554 -0.00007 0.00005 -0.00076 -0.00070 1.90484 A19 1.91214 0.00003 0.00002 0.00021 0.00023 1.91237 A20 1.94457 -0.00001 -0.00000 -0.00020 -0.00020 1.94437 A21 1.95086 0.00002 -0.00002 0.00020 0.00018 1.95104 A22 1.88792 -0.00002 0.00001 -0.00016 -0.00015 1.88777 A23 1.88594 -0.00001 -0.00001 0.00009 0.00008 1.88602 A24 1.88033 -0.00001 -0.00000 -0.00014 -0.00014 1.88019 D1 -3.04732 -0.00052 0.00026 -0.00240 -0.00214 -3.04946 D2 0.94272 0.00018 -0.00020 -0.00190 -0.00210 0.94062 D3 -1.08270 0.00030 -0.00025 -0.00274 -0.00299 -1.08569 D4 -0.95372 -0.00050 0.00024 -0.00185 -0.00162 -0.95533 D5 3.03632 0.00021 -0.00023 -0.00135 -0.00158 3.03474 D6 1.01090 0.00032 -0.00028 -0.00219 -0.00247 1.00844 D7 1.14734 -0.00053 0.00026 -0.00252 -0.00226 1.14508 D8 -1.14581 0.00018 -0.00020 -0.00201 -0.00222 -1.14803 D9 3.11196 0.00030 -0.00025 -0.00286 -0.00311 3.10884 D10 -1.88495 0.00365 0.00000 0.00000 -0.00000 -1.88495 D11 2.35232 0.00141 0.00113 0.00116 0.00229 2.35461 D12 0.20610 0.00142 0.00105 0.00180 0.00286 0.20896 D13 0.37081 0.00209 0.00093 -0.00083 0.00010 0.37091 D14 -1.67510 -0.00015 0.00206 0.00033 0.00239 -1.67272 D15 2.46187 -0.00014 0.00199 0.00097 0.00296 2.46482 D16 2.40600 0.00209 0.00079 -0.00090 -0.00011 2.40589 D17 0.36009 -0.00015 0.00191 0.00027 0.00218 0.36227 D18 -1.78613 -0.00014 0.00184 0.00090 0.00275 -1.78338 D19 -1.03474 -0.00040 0.00003 0.00120 0.00123 -1.03351 D20 1.05366 -0.00041 0.00005 0.00101 0.00106 1.05473 D21 -3.12467 -0.00042 0.00004 0.00083 0.00087 -3.12380 D22 3.00311 0.00023 -0.00052 0.00155 0.00103 3.00413 D23 -1.19168 0.00022 -0.00050 0.00136 0.00086 -1.19081 D24 0.91318 0.00021 -0.00052 0.00118 0.00066 0.91384 D25 0.99155 0.00021 -0.00029 0.00240 0.00211 0.99367 D26 3.07996 0.00021 -0.00026 0.00221 0.00195 3.08191 D27 -1.09837 0.00020 -0.00028 0.00203 0.00175 -1.09662 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.003547 0.001800 NO RMS Displacement 0.001217 0.001200 NO Predicted change in Energy=-9.594230D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085239 -0.894968 0.006106 2 6 0 0.114803 0.045921 1.200907 3 6 0 1.596630 0.076988 1.632336 4 35 0 2.050577 -0.838359 3.347620 5 6 0 -0.903950 -0.213380 2.312193 6 1 0 -1.113997 -0.846521 -0.358277 7 1 0 0.575665 -0.630764 -0.822824 8 1 0 0.120617 -1.933125 0.284008 9 1 0 -1.914830 -0.074897 1.921568 10 1 0 -0.824145 -1.231767 2.695900 11 1 0 -0.769405 0.469774 3.152449 12 1 0 -0.076166 1.062706 0.834157 13 1 0 1.939778 1.090953 1.814103 14 1 0 2.247772 -0.393655 0.901871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533896 0.000000 3 C 2.533378 1.543667 0.000000 4 Br 3.966186 3.022838 1.996529 0.000000 5 C 2.540253 1.529723 2.607570 3.192482 0.000000 6 H 1.092459 2.176570 3.487536 4.873220 2.752526 7 H 1.092576 2.183067 2.751562 4.428439 3.491676 8 H 1.094246 2.181137 2.834988 3.782722 2.849700 9 H 2.772889 2.157165 3.526624 4.282634 1.092540 10 H 2.809699 2.179246 2.950282 2.973809 1.091197 11 H 3.497153 2.184031 2.839568 3.114740 1.091252 12 H 2.125615 1.097646 2.099280 3.801918 2.120899 13 H 3.363544 2.190579 1.085779 2.467022 3.167992 14 H 2.548852 2.198227 1.085850 2.493660 3.457580 6 7 8 9 10 6 H 0.000000 7 H 1.765591 0.000000 8 H 1.765647 1.768697 0.000000 9 H 2.536618 3.747431 3.205879 0.000000 10 H 3.091994 3.834330 2.683598 1.768483 0.000000 11 H 3.765179 4.338570 3.846299 1.767408 1.762576 12 H 2.478738 2.457297 3.052276 2.420183 3.047977 13 H 4.218837 3.431982 3.846504 4.028493 3.716433 14 H 3.618639 2.413863 2.697501 4.297515 3.654811 11 12 13 14 11 H 0.000000 12 H 2.491310 0.000000 13 H 3.084916 2.241679 0.000000 14 H 3.861860 2.743403 1.769489 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2771807 1.5111086 1.3631057 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 330.0347103691 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.53D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000043 -0.000204 -0.000078 Rot= 1.000000 -0.000009 -0.000034 0.000103 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04260939 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000632650 -0.002843979 0.002332593 2 6 0.001137257 0.002396302 -0.004035314 3 6 -0.001015747 0.003015476 0.003190117 4 35 0.000504039 -0.002550210 -0.001479795 5 6 0.000001358 -0.000003190 -0.000001659 6 1 0.000000167 -0.000005002 -0.000000727 7 1 0.000000015 0.000001251 0.000002846 8 1 -0.000001294 -0.000000764 0.000000897 9 1 0.000005698 -0.000001645 -0.000004098 10 1 0.000004122 -0.000005081 0.000000449 11 1 0.000001121 -0.000001316 -0.000005275 12 1 -0.000000573 -0.000001045 0.000001901 13 1 -0.000002270 -0.000004906 0.000001845 14 1 -0.000001244 0.000004108 -0.000003781 ------------------------------------------------------------------- Cartesian Forces: Max 0.004035314 RMS 0.001258289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003740192 RMS 0.000768482 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 71 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.95D-07 DEPred=-9.59D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.08D-02 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00294 0.00345 0.01282 0.03558 0.04101 Eigenvalues --- 0.04366 0.04533 0.04595 0.04701 0.04938 Eigenvalues --- 0.05018 0.10895 0.12060 0.12444 0.13166 Eigenvalues --- 0.13359 0.14064 0.14579 0.15123 0.16977 Eigenvalues --- 0.17815 0.18875 0.24520 0.28363 0.28420 Eigenvalues --- 0.32041 0.33340 0.33429 0.33677 0.33895 Eigenvalues --- 0.34116 0.34272 0.34353 0.34775 0.35056 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.34666122D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02597 -0.02597 Iteration 1 RMS(Cart)= 0.00013738 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89864 0.00001 -0.00000 0.00005 0.00005 2.89869 R2 2.06445 -0.00000 -0.00000 -0.00000 -0.00001 2.06444 R3 2.06467 -0.00000 -0.00000 -0.00000 -0.00001 2.06466 R4 2.06783 0.00000 0.00000 -0.00000 0.00000 2.06783 R5 2.91711 -0.00001 0.00001 -0.00005 -0.00004 2.91706 R6 2.89076 -0.00001 0.00001 -0.00003 -0.00002 2.89074 R7 2.07425 -0.00000 0.00000 -0.00001 -0.00001 2.07424 R8 3.77289 0.00001 -0.00001 0.00007 0.00006 3.77295 R9 2.05182 -0.00001 0.00000 -0.00001 -0.00001 2.05182 R10 2.05196 0.00000 0.00000 -0.00000 0.00000 2.05196 R11 2.06460 -0.00000 -0.00000 -0.00001 -0.00001 2.06459 R12 2.06206 0.00000 0.00000 0.00001 0.00001 2.06208 R13 2.06217 -0.00000 -0.00000 -0.00001 -0.00001 2.06216 A1 1.93416 0.00001 0.00001 0.00003 0.00003 1.93419 A2 1.94309 -0.00000 0.00000 -0.00001 -0.00000 1.94309 A3 1.93863 -0.00000 -0.00001 -0.00004 -0.00005 1.93858 A4 1.88163 0.00000 0.00001 0.00002 0.00003 1.88166 A5 1.87962 -0.00000 0.00001 -0.00002 -0.00002 1.87960 A6 1.88421 0.00000 -0.00001 0.00001 0.00001 1.88422 A7 1.93396 0.00043 0.00001 -0.00000 0.00000 1.93397 A8 1.95523 -0.00144 0.00000 -0.00013 -0.00013 1.95511 A9 1.86008 0.00116 0.00001 0.00007 0.00008 1.86016 A10 2.02603 0.00011 -0.00001 -0.00007 -0.00008 2.02595 A11 1.81497 0.00003 -0.00003 0.00011 0.00008 1.81505 A12 1.85864 -0.00006 0.00001 0.00006 0.00007 1.85871 A13 2.03661 0.00003 0.00001 0.00018 0.00019 2.03680 A14 1.94869 0.00078 -0.00003 -0.00000 -0.00003 1.94866 A15 1.95941 -0.00078 0.00004 -0.00007 -0.00002 1.95938 A16 1.78489 0.00133 -0.00003 -0.00008 -0.00011 1.78478 A17 1.81614 -0.00130 0.00002 -0.00002 0.00001 1.81615 A18 1.90484 0.00001 -0.00002 -0.00003 -0.00005 1.90479 A19 1.91237 -0.00001 0.00001 -0.00003 -0.00003 1.91234 A20 1.94437 -0.00000 -0.00001 -0.00004 -0.00004 1.94432 A21 1.95104 -0.00000 0.00000 -0.00001 -0.00000 1.95103 A22 1.88777 0.00000 -0.00000 0.00002 0.00002 1.88779 A23 1.88602 0.00000 0.00000 0.00003 0.00003 1.88605 A24 1.88019 0.00000 -0.00000 0.00003 0.00002 1.88021 D1 -3.04946 -0.00053 -0.00006 -0.00010 -0.00016 -3.04961 D2 0.94062 0.00019 -0.00005 0.00011 0.00005 0.94067 D3 -1.08569 0.00033 -0.00008 0.00006 -0.00001 -1.08570 D4 -0.95533 -0.00053 -0.00004 -0.00006 -0.00010 -0.95543 D5 3.03474 0.00019 -0.00004 0.00015 0.00011 3.03485 D6 1.00844 0.00034 -0.00006 0.00011 0.00004 1.00848 D7 1.14508 -0.00053 -0.00006 -0.00007 -0.00013 1.14495 D8 -1.14803 0.00019 -0.00006 0.00014 0.00008 -1.14795 D9 3.10884 0.00034 -0.00008 0.00010 0.00002 3.10886 D10 -1.88495 0.00374 -0.00000 0.00000 -0.00000 -1.88495 D11 2.35461 0.00137 0.00006 -0.00002 0.00004 2.35464 D12 0.20896 0.00136 0.00007 0.00007 0.00014 0.20910 D13 0.37091 0.00219 0.00000 -0.00024 -0.00024 0.37067 D14 -1.67272 -0.00018 0.00006 -0.00027 -0.00021 -1.67292 D15 2.46482 -0.00019 0.00008 -0.00018 -0.00010 2.46472 D16 2.40589 0.00219 -0.00000 -0.00014 -0.00014 2.40575 D17 0.36227 -0.00018 0.00006 -0.00016 -0.00010 0.36216 D18 -1.78338 -0.00019 0.00007 -0.00007 -0.00000 -1.78338 D19 -1.03351 -0.00042 0.00003 0.00017 0.00020 -1.03331 D20 1.05473 -0.00042 0.00003 0.00016 0.00018 1.05491 D21 -3.12380 -0.00042 0.00002 0.00016 0.00018 -3.12362 D22 3.00413 0.00024 0.00003 0.00036 0.00039 3.00452 D23 -1.19081 0.00024 0.00002 0.00034 0.00037 -1.19045 D24 0.91384 0.00024 0.00002 0.00035 0.00036 0.91421 D25 0.99367 0.00018 0.00005 0.00023 0.00028 0.99395 D26 3.08191 0.00018 0.00005 0.00021 0.00026 3.08217 D27 -1.09662 0.00018 0.00005 0.00021 0.00026 -1.09637 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000500 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-1.143497D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5339 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0925 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0926 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0942 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5437 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5297 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0976 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9965 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0858 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0858 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0925 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0912 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0913 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.8189 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.3308 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.0756 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.8094 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.6943 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9572 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.8077 -DE/DX = 0.0004 ! ! A8 A(1,2,5) 112.0266 -DE/DX = -0.0014 ! ! A9 A(1,2,12) 106.5745 -DE/DX = 0.0012 ! ! A10 A(3,2,5) 116.0829 -DE/DX = 0.0001 ! ! A11 A(3,2,12) 103.9898 -DE/DX = 0.0 ! ! A12 A(5,2,12) 106.4921 -DE/DX = -0.0001 ! ! A13 A(2,3,4) 116.6889 -DE/DX = 0.0 ! ! A14 A(2,3,13) 111.6515 -DE/DX = 0.0008 ! ! A15 A(2,3,14) 112.2657 -DE/DX = -0.0008 ! ! A16 A(4,3,13) 102.2668 -DE/DX = 0.0013 ! ! A17 A(4,3,14) 104.0572 -DE/DX = -0.0013 ! ! A18 A(13,3,14) 109.1393 -DE/DX = 0.0 ! ! A19 A(2,5,9) 109.5708 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.4041 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.7861 -DE/DX = 0.0 ! ! A22 A(9,5,10) 108.1611 -DE/DX = 0.0 ! ! A23 A(9,5,11) 108.061 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.7269 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -174.7209 -DE/DX = -0.0005 ! ! D2 D(6,1,2,5) 53.8934 -DE/DX = 0.0002 ! ! D3 D(6,1,2,12) -62.2054 -DE/DX = 0.0003 ! ! D4 D(7,1,2,3) -54.7364 -DE/DX = -0.0005 ! ! D5 D(7,1,2,5) 173.8779 -DE/DX = 0.0002 ! ! D6 D(7,1,2,12) 57.7791 -DE/DX = 0.0003 ! ! D7 D(8,1,2,3) 65.6082 -DE/DX = -0.0005 ! ! D8 D(8,1,2,5) -65.7775 -DE/DX = 0.0002 ! ! D9 D(8,1,2,12) 178.1237 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) -107.9998 -DE/DX = 0.0037 ! ! D11 D(1,2,3,13) 134.909 -DE/DX = 0.0014 ! ! D12 D(1,2,3,14) 11.9726 -DE/DX = 0.0014 ! ! D13 D(5,2,3,4) 21.2516 -DE/DX = 0.0022 ! ! D14 D(5,2,3,13) -95.8396 -DE/DX = -0.0002 ! ! D15 D(5,2,3,14) 141.224 -DE/DX = -0.0002 ! ! D16 D(12,2,3,4) 137.8475 -DE/DX = 0.0022 ! ! D17 D(12,2,3,13) 20.7563 -DE/DX = -0.0002 ! ! D18 D(12,2,3,14) -102.1802 -DE/DX = -0.0002 ! ! D19 D(1,2,5,9) -59.2157 -DE/DX = -0.0004 ! ! D20 D(1,2,5,10) 60.4315 -DE/DX = -0.0004 ! ! D21 D(1,2,5,11) -178.9805 -DE/DX = -0.0004 ! ! D22 D(3,2,5,9) 172.1242 -DE/DX = 0.0002 ! ! D23 D(3,2,5,10) -68.2286 -DE/DX = 0.0002 ! ! D24 D(3,2,5,11) 52.3594 -DE/DX = 0.0002 ! ! D25 D(12,2,5,9) 56.933 -DE/DX = 0.0002 ! ! D26 D(12,2,5,10) 176.5802 -DE/DX = 0.0002 ! ! D27 D(12,2,5,11) -62.8318 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00775780 RMS(Int)= 0.00623251 Iteration 2 RMS(Cart)= 0.00006898 RMS(Int)= 0.00623228 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00623228 Iteration 1 RMS(Cart)= 0.00488652 RMS(Int)= 0.00392436 Iteration 2 RMS(Cart)= 0.00307758 RMS(Int)= 0.00435783 Iteration 3 RMS(Cart)= 0.00193789 RMS(Int)= 0.00499363 Iteration 4 RMS(Cart)= 0.00122009 RMS(Int)= 0.00549002 Iteration 5 RMS(Cart)= 0.00076810 RMS(Int)= 0.00583056 Iteration 6 RMS(Cart)= 0.00048353 RMS(Int)= 0.00605407 Iteration 7 RMS(Cart)= 0.00030438 RMS(Int)= 0.00619797 Iteration 8 RMS(Cart)= 0.00019160 RMS(Int)= 0.00628972 Iteration 9 RMS(Cart)= 0.00012061 RMS(Int)= 0.00634793 Iteration 10 RMS(Cart)= 0.00007592 RMS(Int)= 0.00638473 Iteration 11 RMS(Cart)= 0.00004779 RMS(Int)= 0.00640797 Iteration 12 RMS(Cart)= 0.00003008 RMS(Int)= 0.00642262 Iteration 13 RMS(Cart)= 0.00001894 RMS(Int)= 0.00643185 Iteration 14 RMS(Cart)= 0.00001192 RMS(Int)= 0.00643767 Iteration 15 RMS(Cart)= 0.00000750 RMS(Int)= 0.00644133 Iteration 16 RMS(Cart)= 0.00000472 RMS(Int)= 0.00644364 Iteration 17 RMS(Cart)= 0.00000297 RMS(Int)= 0.00644509 Iteration 18 RMS(Cart)= 0.00000187 RMS(Int)= 0.00644600 Iteration 19 RMS(Cart)= 0.00000118 RMS(Int)= 0.00644658 Iteration 20 RMS(Cart)= 0.00000074 RMS(Int)= 0.00644694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086761 -0.900319 0.019825 2 6 0 0.119433 0.060002 1.198062 3 6 0 1.598745 0.094749 1.637689 4 35 0 2.059129 -0.884234 3.315899 5 6 0 -0.905983 -0.210654 2.300472 6 1 0 -1.117254 -0.857445 -0.340328 7 1 0 0.570235 -0.650076 -0.816520 8 1 0 0.120057 -1.933861 0.313796 9 1 0 -1.914774 -0.078073 1.902477 10 1 0 -0.821739 -1.229834 2.681133 11 1 0 -0.782893 0.470412 3.144172 12 1 0 -0.074584 1.078057 0.836486 13 1 0 1.950285 1.104285 1.827893 14 1 0 2.244214 -0.374104 0.901060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533941 0.000000 3 C 2.539405 1.543646 0.000000 4 Br 3.933092 3.023117 1.996684 0.000000 5 C 2.519547 1.529719 2.608872 3.205728 0.000000 6 H 1.092458 2.176637 3.492260 4.843359 2.727050 7 H 1.092584 2.183111 2.763285 4.398696 3.476774 8 H 1.094259 2.181150 2.838040 3.724828 2.822957 9 H 2.749927 2.157143 3.527718 4.294132 1.092537 10 H 2.780528 2.179216 2.949922 2.970147 1.091204 11 H 3.482104 2.184027 2.843028 3.153037 1.091252 12 H 2.140340 1.097641 2.099726 3.814552 2.120202 13 H 3.381879 2.199825 1.085781 2.486004 3.179726 14 H 2.546943 2.188916 1.085853 2.475063 3.450914 6 7 8 9 10 6 H 0.000000 7 H 1.765610 0.000000 8 H 1.765642 1.768723 0.000000 9 H 2.504722 3.727654 3.179370 0.000000 10 H 3.058632 3.808844 2.643278 1.768497 0.000000 11 H 3.743894 4.332843 3.821894 1.767427 1.762598 12 H 2.493636 2.476825 3.063126 2.420593 3.047511 13 H 4.237849 3.460526 3.856495 4.042550 3.722935 14 H 3.615816 2.414218 2.699956 4.288082 3.647054 11 12 13 14 11 H 0.000000 12 H 2.489247 0.000000 13 H 3.099136 2.254700 0.000000 14 H 3.861105 2.736744 1.769477 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2274043 1.5155996 1.3741627 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 330.2232874711 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.55D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.009228 0.026231 -0.004608 Rot= 0.999974 -0.005940 -0.002792 0.003131 Ang= -0.83 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) = -2732.04301813 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001123600 -0.000931369 0.000598496 2 6 -0.000478456 0.000635986 -0.001614641 3 6 -0.000695422 -0.000937316 0.000416347 4 35 -0.000117449 -0.001063229 -0.000805218 5 6 0.000341076 0.001479126 0.001785920 6 1 0.000108838 0.000081088 0.000101009 7 1 -0.000006027 -0.000246942 -0.000329243 8 1 0.000063997 0.000287289 0.000252993 9 1 0.000088282 0.000059133 0.000057645 10 1 0.000104821 0.000065720 -0.000093174 11 1 -0.000189025 0.000016076 0.000361066 12 1 -0.000011160 -0.000661105 -0.001331146 13 1 -0.000700157 -0.000159899 0.001411489 14 1 0.000367083 0.001375445 -0.000811544 ------------------------------------------------------------------- Cartesian Forces: Max 0.001785920 RMS 0.000732030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001894156 RMS 0.000661351 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 72 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00293 0.00345 0.01277 0.03560 0.04101 Eigenvalues --- 0.04366 0.04534 0.04596 0.04700 0.04930 Eigenvalues --- 0.05017 0.10906 0.12059 0.12449 0.13169 Eigenvalues --- 0.13375 0.14061 0.14582 0.15126 0.16963 Eigenvalues --- 0.17815 0.18870 0.24527 0.28364 0.28411 Eigenvalues --- 0.32036 0.33341 0.33429 0.33674 0.33895 Eigenvalues --- 0.34117 0.34272 0.34356 0.34779 0.35058 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.26263631D-04 EMin= 2.93494049D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02470252 RMS(Int)= 0.00053893 Iteration 2 RMS(Cart)= 0.00053872 RMS(Int)= 0.00008465 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00008465 Iteration 1 RMS(Cart)= 0.00000737 RMS(Int)= 0.00000592 Iteration 2 RMS(Cart)= 0.00000465 RMS(Int)= 0.00000658 Iteration 3 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000754 Iteration 4 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000829 Iteration 5 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000880 Iteration 6 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89873 -0.00015 0.00000 -0.00031 -0.00031 2.89842 R2 2.06445 -0.00013 0.00000 -0.00004 -0.00004 2.06440 R3 2.06468 0.00019 0.00000 -0.00016 -0.00016 2.06452 R4 2.06785 -0.00019 0.00000 -0.00005 -0.00005 2.06780 R5 2.91707 -0.00106 0.00000 -0.00460 -0.00460 2.91246 R6 2.89075 0.00100 0.00000 -0.00087 -0.00087 2.88988 R7 2.07424 -0.00017 0.00000 0.00088 0.00088 2.07512 R8 3.77319 -0.00018 0.00000 0.00094 0.00094 3.77413 R9 2.05183 -0.00013 0.00000 0.00014 0.00014 2.05196 R10 2.05197 0.00018 0.00000 0.00006 0.00006 2.05202 R11 2.06460 -0.00010 0.00000 -0.00014 -0.00014 2.06446 R12 2.06208 -0.00009 0.00000 -0.00011 -0.00011 2.06197 R13 2.06217 0.00027 0.00000 0.00042 0.00042 2.06258 A1 1.93419 -0.00016 0.00000 0.00002 0.00002 1.93421 A2 1.94309 0.00066 0.00000 -0.00092 -0.00092 1.94217 A3 1.93858 -0.00058 0.00000 0.00092 0.00092 1.93950 A4 1.88165 -0.00015 0.00000 0.00045 0.00045 1.88210 A5 1.87960 0.00026 0.00000 -0.00069 -0.00069 1.87891 A6 1.88422 -0.00003 0.00000 0.00022 0.00022 1.88445 A7 1.94085 -0.00101 0.00000 -0.00182 -0.00198 1.93887 A8 1.93122 0.00189 0.00000 0.02711 0.02717 1.95839 A9 1.87955 -0.00016 0.00000 -0.02121 -0.02126 1.85828 A10 2.02766 -0.00136 0.00000 -0.00457 -0.00472 2.02293 A11 1.81556 0.00097 0.00000 -0.00511 -0.00521 1.81036 A12 1.85773 -0.00032 0.00000 0.00129 0.00143 1.85916 A13 2.03678 -0.00080 0.00000 -0.00283 -0.00310 2.03368 A14 1.96177 -0.00011 0.00000 -0.01366 -0.01381 1.94796 A15 1.94630 0.00024 0.00000 0.01366 0.01360 1.95990 A16 1.80697 0.00064 0.00000 -0.02348 -0.02381 1.78316 A17 1.79406 0.00007 0.00000 0.02576 0.02559 1.81965 A18 1.90482 0.00001 0.00000 0.00158 0.00165 1.90647 A19 1.91235 -0.00003 0.00000 0.00083 0.00083 1.91318 A20 1.94432 -0.00027 0.00000 -0.00073 -0.00073 1.94359 A21 1.95103 0.00048 0.00000 -0.00063 -0.00063 1.95040 A22 1.88778 0.00010 0.00000 0.00044 0.00044 1.88823 A23 1.88605 -0.00018 0.00000 0.00007 0.00007 1.88613 A24 1.88021 -0.00011 0.00000 0.00005 0.00005 1.88026 D1 -3.05853 -0.00064 0.00000 0.00771 0.00772 -3.05081 D2 0.94383 0.00045 0.00000 -0.00723 -0.00735 0.93648 D3 -1.07997 -0.00009 0.00000 -0.01119 -0.01109 -1.09106 D4 -0.96435 -0.00050 0.00000 0.00767 0.00769 -0.95666 D5 3.03801 0.00059 0.00000 -0.00726 -0.00738 3.03063 D6 1.01421 0.00005 0.00000 -0.01122 -0.01112 1.00309 D7 1.13604 -0.00049 0.00000 0.00795 0.00797 1.14401 D8 -1.14478 0.00060 0.00000 -0.00698 -0.00710 -1.15188 D9 3.11460 0.00006 0.00000 -0.01094 -0.01084 3.10376 D10 -1.82213 0.00108 0.00000 0.00000 0.00001 -1.82212 D11 2.37749 0.00091 0.00000 0.04492 0.04483 2.42232 D12 0.23192 0.00079 0.00000 0.04272 0.04280 0.27472 D13 0.40750 0.00165 0.00000 0.03269 0.03263 0.44013 D14 -1.67607 0.00148 0.00000 0.07761 0.07745 -1.59861 D15 2.46154 0.00136 0.00000 0.07541 0.07542 2.53697 D16 2.44262 0.00120 0.00000 0.02843 0.02845 2.47107 D17 0.35905 0.00103 0.00000 0.07335 0.07328 0.43233 D18 -1.78652 0.00091 0.00000 0.07115 0.07125 -1.71527 D19 -1.04032 -0.00046 0.00000 0.00438 0.00438 -1.03594 D20 1.04789 -0.00053 0.00000 0.00502 0.00502 1.05291 D21 -3.13064 -0.00052 0.00000 0.00414 0.00414 -3.12650 D22 3.00850 0.00039 0.00000 -0.01401 -0.01406 2.99444 D23 -1.18647 0.00032 0.00000 -0.01338 -0.01342 -1.19989 D24 0.91819 0.00033 0.00000 -0.01426 -0.01430 0.90389 D25 0.99700 0.00015 0.00000 -0.00598 -0.00593 0.99107 D26 3.08522 0.00009 0.00000 -0.00534 -0.00530 3.07992 D27 -1.09331 0.00009 0.00000 -0.00622 -0.00618 -1.09949 Item Value Threshold Converged? Maximum Force 0.002303 0.000450 NO RMS Force 0.000628 0.000300 NO Maximum Displacement 0.082097 0.001800 NO RMS Displacement 0.024732 0.001200 NO Predicted change in Energy=-2.710820D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083029 -0.909034 0.011434 2 6 0 0.115589 0.043521 1.197038 3 6 0 1.593054 0.084832 1.633749 4 35 0 2.057328 -0.906674 3.304111 5 6 0 -0.903765 -0.199509 2.310808 6 1 0 -1.111928 -0.865985 -0.353155 7 1 0 0.577530 -0.650834 -0.819557 8 1 0 0.124300 -1.944419 0.298381 9 1 0 -1.914362 -0.060771 1.919757 10 1 0 -0.827410 -1.214105 2.704978 11 1 0 -0.765240 0.492028 3.143815 12 1 0 -0.072303 1.056620 0.817354 13 1 0 1.911736 1.095312 1.871337 14 1 0 2.256609 -0.332075 0.882065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533776 0.000000 3 C 2.535534 1.541209 0.000000 4 Br 3.927194 3.018771 1.997183 0.000000 5 C 2.542470 1.529258 2.602569 3.202313 0.000000 6 H 1.092434 2.176488 3.488377 4.839570 2.753946 7 H 1.092498 2.182241 2.755214 4.388610 3.492437 8 H 1.094233 2.181644 2.838716 3.721281 2.855082 9 H 2.777593 2.157290 3.522069 4.290258 1.092463 10 H 2.811111 2.178245 2.948460 2.962295 1.091148 11 H 3.498599 2.183336 2.829781 3.154197 1.091473 12 H 2.124481 1.098104 2.093869 3.817566 2.121225 13 H 3.384631 2.187941 1.085852 2.466168 3.129975 14 H 2.562184 2.196417 1.085884 2.497235 3.470856 6 7 8 9 10 6 H 0.000000 7 H 1.765812 0.000000 8 H 1.765157 1.768775 0.000000 9 H 2.541337 3.749872 3.214519 0.000000 10 H 3.091005 3.835815 2.689018 1.768676 0.000000 11 H 3.767385 4.337912 3.850202 1.767593 1.762763 12 H 2.479379 2.452990 3.051921 2.420131 3.047868 13 H 4.235279 3.474196 3.861228 3.997236 3.678489 14 H 3.627378 2.411728 2.736253 4.306670 3.689466 11 12 13 14 11 H 0.000000 12 H 2.492257 0.000000 13 H 3.024790 2.246951 0.000000 14 H 3.863448 2.712286 1.770601 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1812544 1.5208532 1.3769600 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 330.3210939345 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.71D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.005497 -0.001822 -0.004239 Rot= 0.999996 -0.001479 -0.000955 0.002296 Ang= -0.33 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04328869 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000646458 -0.003123725 0.002674263 2 6 0.001284306 0.002429927 -0.004620056 3 6 -0.001203831 0.003233660 0.003744207 4 35 0.000520682 -0.002759356 -0.001872099 5 6 -0.000000102 0.000033823 0.000052011 6 1 -0.000002127 0.000033595 -0.000000404 7 1 -0.000000042 -0.000012435 -0.000021393 8 1 0.000022370 0.000016882 -0.000002845 9 1 -0.000030956 0.000001293 0.000042148 10 1 -0.000028285 0.000025573 0.000004650 11 1 -0.000007726 -0.000001914 0.000028816 12 1 0.000042890 0.000036550 -0.000028579 13 1 -0.000002131 0.000048912 -0.000017282 14 1 0.000051411 0.000037213 0.000016564 ------------------------------------------------------------------- Cartesian Forces: Max 0.004620056 RMS 0.001410533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004153183 RMS 0.000855230 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 72 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.71D-04 DEPred=-2.71D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 1.0163D+00 5.3820D-01 Trust test= 9.98D-01 RLast= 1.79D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.00345 0.01287 0.03594 0.04100 Eigenvalues --- 0.04367 0.04536 0.04594 0.04702 0.04941 Eigenvalues --- 0.05019 0.10896 0.12063 0.12443 0.13183 Eigenvalues --- 0.13358 0.14036 0.14580 0.15124 0.16976 Eigenvalues --- 0.17836 0.18819 0.24548 0.28178 0.28419 Eigenvalues --- 0.31932 0.33341 0.33426 0.33667 0.33895 Eigenvalues --- 0.34116 0.34269 0.34330 0.34776 0.35060 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.95883635D-07 EMin= 2.93533572D-03 Quartic linear search produced a step of 0.02976. Iteration 1 RMS(Cart)= 0.00126568 RMS(Int)= 0.00000285 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000266 Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89842 -0.00005 -0.00001 -0.00027 -0.00028 2.89814 R2 2.06440 0.00000 -0.00000 0.00003 0.00003 2.06443 R3 2.06452 0.00001 -0.00000 0.00004 0.00004 2.06456 R4 2.06780 -0.00001 -0.00000 -0.00003 -0.00003 2.06777 R5 2.91246 -0.00006 -0.00014 -0.00007 -0.00020 2.91226 R6 2.88988 0.00013 -0.00003 0.00024 0.00022 2.89010 R7 2.07512 0.00004 0.00003 0.00017 0.00019 2.07531 R8 3.77413 -0.00007 0.00003 -0.00040 -0.00037 3.77376 R9 2.05196 0.00004 0.00000 0.00013 0.00013 2.05210 R10 2.05202 0.00001 0.00000 0.00002 0.00003 2.05205 R11 2.06446 0.00001 -0.00000 0.00005 0.00005 2.06450 R12 2.06197 -0.00002 -0.00000 -0.00005 -0.00005 2.06192 R13 2.06258 0.00002 0.00001 0.00003 0.00004 2.06263 A1 1.93421 -0.00003 0.00000 -0.00017 -0.00017 1.93405 A2 1.94217 0.00003 -0.00003 0.00000 -0.00002 1.94214 A3 1.93950 -0.00001 0.00003 0.00024 0.00027 1.93977 A4 1.88210 -0.00001 0.00001 -0.00018 -0.00017 1.88193 A5 1.87891 0.00003 -0.00002 0.00025 0.00023 1.87913 A6 1.88445 -0.00001 0.00001 -0.00014 -0.00014 1.88431 A7 1.93887 0.00045 -0.00006 0.00034 0.00028 1.93915 A8 1.95839 -0.00150 0.00081 0.00048 0.00129 1.95968 A9 1.85828 0.00127 -0.00063 -0.00012 -0.00075 1.85753 A10 2.02293 0.00008 -0.00014 0.00027 0.00013 2.02306 A11 1.81036 0.00003 -0.00015 -0.00088 -0.00104 1.80932 A12 1.85916 -0.00008 0.00004 -0.00030 -0.00025 1.85891 A13 2.03368 -0.00024 -0.00009 -0.00086 -0.00096 2.03272 A14 1.94796 0.00087 -0.00041 -0.00004 -0.00045 1.94751 A15 1.95990 -0.00075 0.00040 0.00046 0.00087 1.96077 A16 1.78316 0.00162 -0.00071 0.00099 0.00028 1.78343 A17 1.81965 -0.00140 0.00076 -0.00028 0.00048 1.82013 A18 1.90647 -0.00004 0.00005 -0.00026 -0.00021 1.90626 A19 1.91318 0.00006 0.00002 0.00034 0.00037 1.91355 A20 1.94359 0.00003 -0.00002 0.00031 0.00029 1.94388 A21 1.95040 0.00001 -0.00002 -0.00007 -0.00009 1.95031 A22 1.88823 -0.00004 0.00001 -0.00020 -0.00019 1.88804 A23 1.88613 -0.00004 0.00000 -0.00022 -0.00022 1.88591 A24 1.88026 -0.00003 0.00000 -0.00018 -0.00018 1.88008 D1 -3.05081 -0.00057 0.00023 0.00083 0.00106 -3.04974 D2 0.93648 0.00023 -0.00022 -0.00027 -0.00049 0.93599 D3 -1.09106 0.00036 -0.00033 -0.00009 -0.00042 -1.09148 D4 -0.95666 -0.00058 0.00023 0.00050 0.00073 -0.95594 D5 3.03063 0.00022 -0.00022 -0.00061 -0.00083 3.02980 D6 1.00309 0.00035 -0.00033 -0.00043 -0.00076 1.00233 D7 1.14401 -0.00058 0.00024 0.00048 0.00072 1.14473 D8 -1.15188 0.00022 -0.00021 -0.00063 -0.00084 -1.15272 D9 3.10376 0.00035 -0.00032 -0.00045 -0.00077 3.10299 D10 -1.82212 0.00415 0.00000 0.00000 0.00000 -1.82212 D11 2.42232 0.00152 0.00133 -0.00068 0.00065 2.42297 D12 0.27472 0.00147 0.00127 -0.00066 0.00062 0.27534 D13 0.44013 0.00250 0.00097 0.00126 0.00223 0.44236 D14 -1.59861 -0.00013 0.00231 0.00058 0.00288 -1.59574 D15 2.53697 -0.00018 0.00224 0.00060 0.00285 2.53982 D16 2.47107 0.00246 0.00085 0.00045 0.00130 2.47237 D17 0.43233 -0.00017 0.00218 -0.00023 0.00194 0.43427 D18 -1.71527 -0.00022 0.00212 -0.00021 0.00192 -1.71336 D19 -1.03594 -0.00048 0.00013 -0.00129 -0.00116 -1.03710 D20 1.05291 -0.00047 0.00015 -0.00113 -0.00098 1.05193 D21 -3.12650 -0.00048 0.00012 -0.00119 -0.00107 -3.12757 D22 2.99444 0.00024 -0.00042 -0.00250 -0.00292 2.99153 D23 -1.19989 0.00025 -0.00040 -0.00233 -0.00273 -1.20262 D24 0.90389 0.00024 -0.00043 -0.00240 -0.00283 0.90106 D25 0.99107 0.00021 -0.00018 -0.00136 -0.00153 0.98954 D26 3.07992 0.00022 -0.00016 -0.00119 -0.00135 3.07857 D27 -1.09949 0.00021 -0.00018 -0.00126 -0.00144 -1.10093 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.003970 0.001800 NO RMS Displacement 0.001266 0.001200 NO Predicted change in Energy=-6.433492D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082709 -0.909674 0.011157 2 6 0 0.115555 0.042344 1.197061 3 6 0 1.592951 0.084938 1.633499 4 35 0 2.056648 -0.907317 3.303340 5 6 0 -0.903797 -0.199223 2.311309 6 1 0 -1.111565 -0.866374 -0.353574 7 1 0 0.577854 -0.650919 -0.819683 8 1 0 0.124830 -1.945195 0.297402 9 1 0 -1.914499 -0.058670 1.921108 10 1 0 -0.829167 -1.213919 2.705473 11 1 0 -0.763651 0.491948 3.144378 12 1 0 -0.071985 1.055411 0.816820 13 1 0 1.910043 1.095770 1.872034 14 1 0 2.257601 -0.330213 0.881791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533627 0.000000 3 C 2.535563 1.541101 0.000000 4 Br 3.926234 3.017633 1.996986 0.000000 5 C 2.543546 1.529373 2.602677 3.201525 0.000000 6 H 1.092451 2.176249 3.488246 4.838623 2.754971 7 H 1.092517 2.182106 2.754996 4.387697 3.493198 8 H 1.094218 2.181693 2.839362 3.720856 2.856977 9 H 2.779852 2.157676 3.522151 4.289612 1.092488 10 H 2.812313 2.178532 2.950053 2.963002 1.091120 11 H 3.499328 2.183389 2.828778 3.152348 1.091495 12 H 2.123856 1.098207 2.093035 3.816564 2.121206 13 H 3.384631 2.187575 1.085923 2.466270 3.128525 14 H 2.563362 2.196942 1.085898 2.497465 3.472049 6 7 8 9 10 6 H 0.000000 7 H 1.765733 0.000000 8 H 1.765304 1.768689 0.000000 9 H 2.543869 3.751602 3.217804 0.000000 10 H 3.091651 3.837108 2.691409 1.768551 0.000000 11 H 3.768521 4.338151 3.851536 1.767490 1.762643 12 H 2.478670 2.451936 3.051584 2.419811 3.047982 13 H 4.234791 3.474333 3.861855 3.995280 3.678663 14 H 3.628343 2.412346 2.738319 4.308171 3.692546 11 12 13 14 11 H 0.000000 12 H 2.492673 0.000000 13 H 3.021937 2.245784 0.000000 14 H 3.863057 2.711300 1.770538 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1775964 1.5217131 1.3775806 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 330.3543929009 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.72D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000542 -0.000213 -0.000617 Rot= 1.000000 -0.000036 -0.000007 0.000065 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04328935 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000711089 -0.003209778 0.002684456 2 6 0.001323021 0.002730172 -0.004740029 3 6 -0.001232644 0.003268764 0.003870334 4 35 0.000614700 -0.002796018 -0.001835737 5 6 0.000008703 -0.000002822 0.000004925 6 1 0.000000900 0.000002236 0.000005085 7 1 0.000000008 -0.000000002 0.000002977 8 1 0.000002671 0.000000593 0.000002280 9 1 -0.000001375 -0.000002069 0.000002125 10 1 -0.000002745 0.000000008 0.000000446 11 1 0.000003063 -0.000000342 0.000002808 12 1 -0.000011524 0.000006534 -0.000001321 13 1 0.000010342 0.000002378 -0.000001140 14 1 -0.000004030 0.000000347 0.000002791 ------------------------------------------------------------------- Cartesian Forces: Max 0.004740029 RMS 0.001451079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004247234 RMS 0.000873393 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 72 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.59D-07 DEPred=-6.43D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 8.76D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00290 0.00341 0.01316 0.03572 0.04105 Eigenvalues --- 0.04367 0.04568 0.04607 0.04706 0.04956 Eigenvalues --- 0.05027 0.10912 0.12052 0.12419 0.13273 Eigenvalues --- 0.13356 0.14169 0.14591 0.15114 0.16941 Eigenvalues --- 0.17890 0.18832 0.24032 0.27796 0.28493 Eigenvalues --- 0.31424 0.33340 0.33429 0.33657 0.33895 Eigenvalues --- 0.34116 0.34254 0.34296 0.34787 0.35046 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.92683059D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01781 -0.01781 Iteration 1 RMS(Cart)= 0.00013823 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89814 -0.00000 -0.00000 -0.00001 -0.00001 2.89813 R2 2.06443 -0.00000 0.00000 -0.00001 -0.00001 2.06443 R3 2.06456 -0.00000 0.00000 -0.00001 -0.00001 2.06455 R4 2.06777 0.00000 -0.00000 -0.00000 -0.00000 2.06777 R5 2.91226 0.00000 -0.00000 0.00002 0.00002 2.91228 R6 2.89010 0.00000 0.00000 0.00003 0.00004 2.89013 R7 2.07531 0.00001 0.00000 0.00002 0.00002 2.07533 R8 3.77376 -0.00000 -0.00001 0.00000 -0.00001 3.77375 R9 2.05210 0.00000 0.00000 0.00001 0.00001 2.05211 R10 2.05205 -0.00000 0.00000 -0.00001 -0.00001 2.05204 R11 2.06450 0.00000 0.00000 0.00001 0.00001 2.06451 R12 2.06192 -0.00000 -0.00000 -0.00001 -0.00001 2.06191 R13 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 A1 1.93405 -0.00001 -0.00000 -0.00004 -0.00004 1.93400 A2 1.94214 -0.00000 -0.00000 0.00000 0.00000 1.94214 A3 1.93977 -0.00000 0.00000 -0.00003 -0.00002 1.93975 A4 1.88193 0.00000 -0.00000 0.00003 0.00003 1.88196 A5 1.87913 0.00000 0.00000 0.00003 0.00003 1.87916 A6 1.88431 0.00000 -0.00000 0.00001 0.00001 1.88431 A7 1.93915 0.00049 0.00000 0.00007 0.00007 1.93922 A8 1.95968 -0.00161 0.00002 -0.00003 -0.00001 1.95967 A9 1.85753 0.00131 -0.00001 0.00003 0.00001 1.85755 A10 2.02306 0.00010 0.00000 -0.00012 -0.00012 2.02294 A11 1.80932 0.00005 -0.00002 0.00012 0.00011 1.80943 A12 1.85891 -0.00008 -0.00000 -0.00005 -0.00005 1.85886 A13 2.03272 -0.00004 -0.00002 -0.00005 -0.00006 2.03266 A14 1.94751 0.00091 -0.00001 0.00014 0.00013 1.94764 A15 1.96077 -0.00088 0.00002 -0.00006 -0.00004 1.96072 A16 1.78343 0.00154 0.00000 0.00003 0.00003 1.78346 A17 1.82013 -0.00146 0.00001 -0.00003 -0.00002 1.82011 A18 1.90626 0.00000 -0.00000 -0.00003 -0.00004 1.90622 A19 1.91355 0.00000 0.00001 0.00002 0.00002 1.91357 A20 1.94388 0.00000 0.00001 0.00002 0.00002 1.94391 A21 1.95031 -0.00000 -0.00000 -0.00001 -0.00001 1.95030 A22 1.88804 -0.00000 -0.00000 -0.00002 -0.00003 1.88801 A23 1.88591 0.00000 -0.00000 0.00000 -0.00000 1.88591 A24 1.88008 -0.00000 -0.00000 -0.00000 -0.00001 1.88008 D1 -3.04974 -0.00061 0.00002 -0.00015 -0.00013 -3.04987 D2 0.93599 0.00023 -0.00001 -0.00001 -0.00002 0.93597 D3 -1.09148 0.00038 -0.00001 0.00004 0.00004 -1.09144 D4 -0.95594 -0.00061 0.00001 -0.00013 -0.00012 -0.95605 D5 3.02980 0.00023 -0.00001 0.00000 -0.00001 3.02979 D6 1.00233 0.00038 -0.00001 0.00006 0.00005 1.00238 D7 1.14473 -0.00061 0.00001 -0.00014 -0.00013 1.14460 D8 -1.15272 0.00023 -0.00001 -0.00000 -0.00002 -1.15274 D9 3.10299 0.00038 -0.00001 0.00006 0.00004 3.10303 D10 -1.82212 0.00425 0.00000 0.00000 0.00000 -1.82212 D11 2.42297 0.00156 0.00001 -0.00010 -0.00009 2.42288 D12 0.27534 0.00153 0.00001 -0.00012 -0.00011 0.27522 D13 0.44236 0.00250 0.00004 -0.00009 -0.00005 0.44231 D14 -1.59574 -0.00019 0.00005 -0.00020 -0.00015 -1.59588 D15 2.53982 -0.00022 0.00005 -0.00022 -0.00016 2.53965 D16 2.47237 0.00249 0.00002 -0.00013 -0.00011 2.47226 D17 0.43427 -0.00020 0.00003 -0.00024 -0.00020 0.43407 D18 -1.71336 -0.00023 0.00003 -0.00025 -0.00022 -1.71358 D19 -1.03710 -0.00047 -0.00002 -0.00022 -0.00024 -1.03735 D20 1.05193 -0.00047 -0.00002 -0.00023 -0.00025 1.05168 D21 -3.12757 -0.00048 -0.00002 -0.00023 -0.00025 -3.12782 D22 2.99153 0.00027 -0.00005 -0.00018 -0.00023 2.99130 D23 -1.20262 0.00027 -0.00005 -0.00019 -0.00024 -1.20286 D24 0.90106 0.00027 -0.00005 -0.00019 -0.00024 0.90082 D25 0.98954 0.00020 -0.00003 -0.00023 -0.00026 0.98928 D26 3.07857 0.00020 -0.00002 -0.00024 -0.00027 3.07831 D27 -1.10093 0.00020 -0.00003 -0.00024 -0.00027 -1.10120 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000450 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-1.145211D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5336 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0925 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0925 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0942 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5411 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5294 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0982 -DE/DX = 0.0 ! ! R8 R(3,4) 1.997 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0859 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0859 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0925 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0911 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.8127 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.2765 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.1406 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.8268 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.6664 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9629 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.105 -DE/DX = 0.0005 ! ! A8 A(1,2,5) 112.2817 -DE/DX = -0.0016 ! ! A9 A(1,2,12) 106.4289 -DE/DX = 0.0013 ! ! A10 A(3,2,5) 115.9127 -DE/DX = 0.0001 ! ! A11 A(3,2,12) 103.6664 -DE/DX = 0.0 ! ! A12 A(5,2,12) 106.5076 -DE/DX = -0.0001 ! ! A13 A(2,3,4) 116.4664 -DE/DX = 0.0 ! ! A14 A(2,3,13) 111.5841 -DE/DX = 0.0009 ! ! A15 A(2,3,14) 112.3438 -DE/DX = -0.0009 ! ! A16 A(4,3,13) 102.1832 -DE/DX = 0.0015 ! ! A17 A(4,3,14) 104.2858 -DE/DX = -0.0015 ! ! A18 A(13,3,14) 109.2206 -DE/DX = 0.0 ! ! A19 A(2,5,9) 109.6382 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.3763 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.7445 -DE/DX = 0.0 ! ! A22 A(9,5,10) 108.1765 -DE/DX = 0.0 ! ! A23 A(9,5,11) 108.0545 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.7209 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -174.7374 -DE/DX = -0.0006 ! ! D2 D(6,1,2,5) 53.6283 -DE/DX = 0.0002 ! ! D3 D(6,1,2,12) -62.5371 -DE/DX = 0.0004 ! ! D4 D(7,1,2,3) -54.7711 -DE/DX = -0.0006 ! ! D5 D(7,1,2,5) 173.5946 -DE/DX = 0.0002 ! ! D6 D(7,1,2,12) 57.4292 -DE/DX = 0.0004 ! ! D7 D(8,1,2,3) 65.5881 -DE/DX = -0.0006 ! ! D8 D(8,1,2,5) -66.0462 -DE/DX = 0.0002 ! ! D9 D(8,1,2,12) 177.7884 -DE/DX = 0.0004 ! ! D10 D(1,2,3,4) -104.3998 -DE/DX = 0.0042 ! ! D11 D(1,2,3,13) 138.826 -DE/DX = 0.0016 ! ! D12 D(1,2,3,14) 15.7757 -DE/DX = 0.0015 ! ! D13 D(5,2,3,4) 25.3453 -DE/DX = 0.0025 ! ! D14 D(5,2,3,13) -91.429 -DE/DX = -0.0002 ! ! D15 D(5,2,3,14) 145.5208 -DE/DX = -0.0002 ! ! D16 D(12,2,3,4) 141.6562 -DE/DX = 0.0025 ! ! D17 D(12,2,3,13) 24.882 -DE/DX = -0.0002 ! ! D18 D(12,2,3,14) -98.1683 -DE/DX = -0.0002 ! ! D19 D(1,2,5,9) -59.4217 -DE/DX = -0.0005 ! ! D20 D(1,2,5,10) 60.2712 -DE/DX = -0.0005 ! ! D21 D(1,2,5,11) -179.1966 -DE/DX = -0.0005 ! ! D22 D(3,2,5,9) 171.4019 -DE/DX = 0.0003 ! ! D23 D(3,2,5,10) -68.9053 -DE/DX = 0.0003 ! ! D24 D(3,2,5,11) 51.627 -DE/DX = 0.0003 ! ! D25 D(12,2,5,9) 56.6963 -DE/DX = 0.0002 ! ! D26 D(12,2,5,10) 176.3892 -DE/DX = 0.0002 ! ! D27 D(12,2,5,11) -63.0785 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00775988 RMS(Int)= 0.00623581 Iteration 2 RMS(Cart)= 0.00006874 RMS(Int)= 0.00623559 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00623559 Iteration 1 RMS(Cart)= 0.00489281 RMS(Int)= 0.00393052 Iteration 2 RMS(Cart)= 0.00308472 RMS(Int)= 0.00436436 Iteration 3 RMS(Cart)= 0.00194440 RMS(Int)= 0.00500153 Iteration 4 RMS(Cart)= 0.00122547 RMS(Int)= 0.00549962 Iteration 5 RMS(Cart)= 0.00077229 RMS(Int)= 0.00584173 Iteration 6 RMS(Cart)= 0.00048668 RMS(Int)= 0.00606651 Iteration 7 RMS(Cart)= 0.00030668 RMS(Int)= 0.00621139 Iteration 8 RMS(Cart)= 0.00019325 RMS(Int)= 0.00630387 Iteration 9 RMS(Cart)= 0.00012178 RMS(Int)= 0.00636260 Iteration 10 RMS(Cart)= 0.00007673 RMS(Int)= 0.00639978 Iteration 11 RMS(Cart)= 0.00004835 RMS(Int)= 0.00642327 Iteration 12 RMS(Cart)= 0.00003047 RMS(Int)= 0.00643810 Iteration 13 RMS(Cart)= 0.00001920 RMS(Int)= 0.00644746 Iteration 14 RMS(Cart)= 0.00001210 RMS(Int)= 0.00645336 Iteration 15 RMS(Cart)= 0.00000762 RMS(Int)= 0.00645708 Iteration 16 RMS(Cart)= 0.00000480 RMS(Int)= 0.00645942 Iteration 17 RMS(Cart)= 0.00000303 RMS(Int)= 0.00646090 Iteration 18 RMS(Cart)= 0.00000191 RMS(Int)= 0.00646183 Iteration 19 RMS(Cart)= 0.00000120 RMS(Int)= 0.00646242 Iteration 20 RMS(Cart)= 0.00000076 RMS(Int)= 0.00646279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084013 -0.914950 0.025012 2 6 0 0.120222 0.056133 1.194347 3 6 0 1.594958 0.102264 1.639386 4 35 0 2.066034 -0.951703 3.269012 5 6 0 -0.906200 -0.196609 2.299627 6 1 0 -1.114503 -0.876881 -0.335663 7 1 0 0.572915 -0.670208 -0.812935 8 1 0 0.124210 -1.945814 0.327169 9 1 0 -1.914755 -0.061369 1.902045 10 1 0 -0.827820 -1.212293 2.690501 11 1 0 -0.777259 0.492269 3.136407 12 1 0 -0.070219 1.070596 0.819269 13 1 0 1.920436 1.108467 1.886123 14 1 0 2.254103 -0.310996 0.881816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533642 0.000000 3 C 2.541628 1.541114 0.000000 4 Br 3.891990 3.017640 1.997107 0.000000 5 C 2.523069 1.529400 2.604042 3.216216 0.000000 6 H 1.092449 2.176233 3.492953 4.807816 2.729636 7 H 1.092524 2.182128 2.766797 4.355564 3.478523 8 H 1.094229 2.181697 2.842470 3.662428 2.830557 9 H 2.757438 2.157724 3.523329 4.302089 1.092495 10 H 2.783252 2.178569 2.950043 2.962596 1.091118 11 H 3.484484 2.183411 2.832064 3.191700 1.091503 12 H 2.138557 1.098220 2.093579 3.828121 2.120409 13 H 3.402317 2.196982 1.085937 2.485534 3.140713 14 H 2.562354 2.187671 1.085895 2.478826 3.465658 6 7 8 9 10 6 H 0.000000 7 H 1.765753 0.000000 8 H 1.765325 1.768713 0.000000 9 H 2.512528 3.732332 3.191981 0.000000 10 H 3.058162 3.811821 2.651368 1.768535 0.000000 11 H 3.747475 4.332623 3.827363 1.767502 1.762645 12 H 2.493404 2.471460 3.062465 2.419930 3.047466 13 H 4.253092 3.502058 3.871097 4.009671 3.685900 14 H 3.626291 2.414044 2.741662 4.299134 3.685366 11 12 13 14 11 H 0.000000 12 H 2.490681 0.000000 13 H 3.036522 2.258831 0.000000 14 H 3.862326 2.704659 1.770547 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1299287 1.5260996 1.3888446 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 330.5422066171 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 off. 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-13362/726568/Gau-385.chk" B after Tr= -0.010455 0.026473 -0.005024 Rot= 0.999973 -0.005972 -0.003039 0.002926 Ang= -0.84 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) = -2732.04378296 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001063786 -0.001300425 0.000965882 2 6 -0.000339545 0.001031794 -0.002192654 3 6 -0.000848894 -0.000605173 0.000882353 4 35 -0.000045252 -0.001313542 -0.001087517 5 6 0.000358864 0.001467526 0.001750673 6 1 0.000109566 0.000094685 0.000107636 7 1 -0.000001299 -0.000250829 -0.000330928 8 1 0.000066051 0.000293898 0.000253444 9 1 0.000084237 0.000047901 0.000059110 10 1 0.000108757 0.000044583 -0.000085234 11 1 -0.000189578 0.000020611 0.000349515 12 1 -0.000001164 -0.000672532 -0.001315301 13 1 -0.000699575 -0.000254877 0.001382941 14 1 0.000334048 0.001396379 -0.000739921 ------------------------------------------------------------------- Cartesian Forces: Max 0.002192654 RMS 0.000811769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001897216 RMS 0.000701985 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 73 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00290 0.00341 0.01309 0.03573 0.04106 Eigenvalues --- 0.04368 0.04568 0.04609 0.04705 0.04949 Eigenvalues --- 0.05025 0.10923 0.12051 0.12424 0.13278 Eigenvalues --- 0.13373 0.14160 0.14595 0.15117 0.16929 Eigenvalues --- 0.17890 0.18825 0.24041 0.27796 0.28480 Eigenvalues --- 0.31412 0.33340 0.33428 0.33655 0.33895 Eigenvalues --- 0.34118 0.34254 0.34298 0.34790 0.35048 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.08706349D-04 EMin= 2.90484951D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02432164 RMS(Int)= 0.00050056 Iteration 2 RMS(Cart)= 0.00050213 RMS(Int)= 0.00008003 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00008003 Iteration 1 RMS(Cart)= 0.00000878 RMS(Int)= 0.00000705 Iteration 2 RMS(Cart)= 0.00000554 RMS(Int)= 0.00000783 Iteration 3 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000897 Iteration 4 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000987 Iteration 5 RMS(Cart)= 0.00000139 RMS(Int)= 0.00001049 Iteration 6 RMS(Cart)= 0.00000088 RMS(Int)= 0.00001089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89816 -0.00019 0.00000 -0.00069 -0.00069 2.89747 R2 2.06443 -0.00014 0.00000 -0.00012 -0.00012 2.06431 R3 2.06457 0.00020 0.00000 -0.00018 -0.00018 2.06439 R4 2.06779 -0.00019 0.00000 -0.00011 -0.00011 2.06768 R5 2.91228 -0.00110 0.00000 -0.00437 -0.00437 2.90791 R6 2.89015 0.00099 0.00000 -0.00021 -0.00021 2.88994 R7 2.07534 -0.00017 0.00000 0.00123 0.00123 2.07657 R8 3.77399 -0.00020 0.00000 0.00058 0.00058 3.77457 R9 2.05212 -0.00013 0.00000 0.00039 0.00039 2.05251 R10 2.05204 0.00019 0.00000 -0.00003 -0.00003 2.05201 R11 2.06452 -0.00009 0.00000 -0.00002 -0.00002 2.06450 R12 2.06191 -0.00006 0.00000 -0.00018 -0.00018 2.06173 R13 2.06264 0.00026 0.00000 0.00048 0.00048 2.06312 A1 1.93401 -0.00017 0.00000 -0.00065 -0.00065 1.93336 A2 1.94215 0.00066 0.00000 -0.00069 -0.00069 1.94146 A3 1.93975 -0.00058 0.00000 0.00059 0.00059 1.94034 A4 1.88196 -0.00014 0.00000 0.00068 0.00068 1.88264 A5 1.87916 0.00027 0.00000 -0.00008 -0.00008 1.87908 A6 1.88432 -0.00003 0.00000 0.00018 0.00019 1.88451 A7 1.94611 -0.00097 0.00000 -0.00138 -0.00151 1.94460 A8 1.93586 0.00171 0.00000 0.02728 0.02735 1.96320 A9 1.87696 -0.00001 0.00000 -0.02079 -0.02084 1.85612 A10 2.02469 -0.00134 0.00000 -0.00609 -0.00624 2.01845 A11 1.80999 0.00098 0.00000 -0.00418 -0.00427 1.80571 A12 1.85781 -0.00032 0.00000 0.00081 0.00094 1.85875 A13 2.03260 -0.00087 0.00000 -0.00496 -0.00521 2.02739 A14 1.96077 0.00000 0.00000 -0.01223 -0.01238 1.94839 A15 1.94766 0.00014 0.00000 0.01349 0.01345 1.96111 A16 1.80585 0.00083 0.00000 -0.02231 -0.02265 1.78320 A17 1.79800 -0.00007 0.00000 0.02530 0.02518 1.82318 A18 1.90626 0.00002 0.00000 0.00153 0.00160 1.90786 A19 1.91357 -0.00002 0.00000 0.00140 0.00140 1.91497 A20 1.94390 -0.00027 0.00000 -0.00028 -0.00028 1.94362 A21 1.95030 0.00047 0.00000 -0.00079 -0.00079 1.94951 A22 1.88800 0.00010 0.00000 -0.00010 -0.00010 1.88791 A23 1.88591 -0.00018 0.00000 -0.00008 -0.00008 1.88582 A24 1.88008 -0.00011 0.00000 -0.00015 -0.00015 1.87993 D1 -3.05887 -0.00072 0.00000 0.00708 0.00711 -3.05176 D2 0.93920 0.00049 0.00000 -0.00669 -0.00680 0.93240 D3 -1.08570 -0.00005 0.00000 -0.01029 -0.01020 -1.09590 D4 -0.96505 -0.00058 0.00000 0.00705 0.00708 -0.95798 D5 3.03301 0.00063 0.00000 -0.00672 -0.00683 3.02618 D6 1.00811 0.00009 0.00000 -0.01032 -0.01023 0.99789 D7 1.13561 -0.00056 0.00000 0.00722 0.00725 1.14286 D8 -1.14950 0.00064 0.00000 -0.00655 -0.00666 -1.15617 D9 3.10878 0.00010 0.00000 -0.01015 -0.01006 3.09873 D10 -1.75930 0.00156 0.00000 0.00000 0.00001 -1.75929 D11 2.44578 0.00110 0.00000 0.04345 0.04336 2.48914 D12 0.29804 0.00096 0.00000 0.04039 0.04045 0.33850 D13 0.47918 0.00190 0.00000 0.03213 0.03208 0.51126 D14 -1.59893 0.00143 0.00000 0.07558 0.07543 -1.52350 D15 2.53652 0.00129 0.00000 0.07253 0.07252 2.60904 D16 2.50913 0.00147 0.00000 0.02722 0.02725 2.53638 D17 0.43102 0.00101 0.00000 0.07066 0.07060 0.50162 D18 -1.71672 0.00087 0.00000 0.06761 0.06769 -1.64902 D19 -1.04438 -0.00052 0.00000 0.00175 0.00175 -1.04264 D20 1.04464 -0.00059 0.00000 0.00237 0.00236 1.04700 D21 -3.13486 -0.00059 0.00000 0.00144 0.00143 -3.13343 D22 2.99530 0.00044 0.00000 -0.01628 -0.01631 2.97899 D23 -1.19886 0.00038 0.00000 -0.01567 -0.01570 -1.21456 D24 0.90483 0.00038 0.00000 -0.01660 -0.01663 0.88820 D25 0.99232 0.00018 0.00000 -0.00829 -0.00824 0.98408 D26 3.08135 0.00011 0.00000 -0.00768 -0.00763 3.07372 D27 -1.09815 0.00011 0.00000 -0.00861 -0.00856 -1.10671 Item Value Threshold Converged? Maximum Force 0.002298 0.000450 NO RMS Force 0.000629 0.000300 NO Maximum Displacement 0.079760 0.001800 NO RMS Displacement 0.024360 0.001200 NO Predicted change in Energy=-2.611647D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079994 -0.923774 0.016212 2 6 0 0.116349 0.040038 1.192414 3 6 0 1.589115 0.093661 1.635119 4 35 0 2.060532 -0.972591 3.257014 5 6 0 -0.902979 -0.185676 2.309889 6 1 0 -1.109160 -0.885940 -0.348052 7 1 0 0.579919 -0.671051 -0.816882 8 1 0 0.129766 -1.956123 0.311956 9 1 0 -1.913894 -0.042813 1.921091 10 1 0 -0.833298 -1.197093 2.713009 11 1 0 -0.756754 0.512207 3.136636 12 1 0 -0.069569 1.049325 0.799609 13 1 0 1.883023 1.097525 1.927660 14 1 0 2.265054 -0.268789 0.866440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533275 0.000000 3 C 2.538102 1.538800 0.000000 4 Br 3.884203 3.011285 1.997415 0.000000 5 C 2.546183 1.529290 2.596898 3.209155 0.000000 6 H 1.092383 2.175394 3.489022 4.801141 2.756362 7 H 1.092428 2.181241 2.759633 4.345086 3.494463 8 H 1.094170 2.181752 2.842899 3.656303 2.862303 9 H 2.787085 2.158638 3.517311 4.294792 1.092485 10 H 2.813340 2.178195 2.948894 2.953065 1.091020 11 H 3.501013 2.182946 2.816530 3.186882 1.091757 12 H 2.122955 1.098873 2.088685 3.829401 2.121496 13 H 3.404808 2.186322 1.086142 2.466591 3.091037 14 H 2.578981 2.195123 1.085877 2.500402 3.482367 6 7 8 9 10 6 H 0.000000 7 H 1.766059 0.000000 8 H 1.765174 1.768707 0.000000 9 H 2.550974 3.756365 3.229027 0.000000 10 H 3.089176 3.838494 2.696048 1.768384 0.000000 11 H 3.771214 4.337868 3.854528 1.767645 1.762675 12 H 2.478532 2.448381 3.051271 2.419095 3.048077 13 H 4.250430 3.515459 3.874167 3.964466 3.641489 14 H 3.638844 2.415589 2.777409 4.315896 3.724426 11 12 13 14 11 H 0.000000 12 H 2.494477 0.000000 13 H 2.961865 2.255535 0.000000 14 H 3.859413 2.681856 1.771707 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0831755 1.5335375 1.3933847 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 330.7473653906 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.90D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.006003 -0.001411 -0.006004 Rot= 0.999996 -0.001347 -0.000670 0.002296 Ang= -0.31 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04404153 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000662673 -0.003419557 0.003027771 2 6 0.001417727 0.003186881 -0.004957197 3 6 -0.001577856 0.003156369 0.004255722 4 35 0.000809780 -0.002886031 -0.002101744 5 6 -0.000074331 0.000023671 -0.000038199 6 1 -0.000004939 -0.000013263 -0.000037888 7 1 0.000003818 -0.000001105 -0.000034349 8 1 -0.000011842 0.000000092 -0.000019845 9 1 0.000017994 0.000008785 -0.000001263 10 1 0.000017039 -0.000015358 0.000001174 11 1 -0.000011269 -0.000004903 -0.000022288 12 1 0.000120103 -0.000046470 0.000006240 13 1 -0.000117359 -0.000003633 -0.000048817 14 1 0.000073808 0.000014521 -0.000029319 ------------------------------------------------------------------- Cartesian Forces: Max 0.004957197 RMS 0.001558826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004525163 RMS 0.000933501 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 73 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.59D-04 DEPred=-2.61D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 1.0163D+00 5.2120D-01 Trust test= 9.90D-01 RLast= 1.74D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00291 0.00341 0.01324 0.03563 0.04104 Eigenvalues --- 0.04368 0.04569 0.04607 0.04705 0.04964 Eigenvalues --- 0.05030 0.10916 0.12052 0.12443 0.13321 Eigenvalues --- 0.13353 0.14115 0.14599 0.15111 0.16988 Eigenvalues --- 0.17932 0.18784 0.24040 0.27811 0.28477 Eigenvalues --- 0.31454 0.33337 0.33422 0.33655 0.33893 Eigenvalues --- 0.34117 0.34257 0.34298 0.34788 0.35031 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.64329421D-06 EMin= 2.91072842D-03 Quartic linear search produced a step of 0.01708. Iteration 1 RMS(Cart)= 0.00109812 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000145 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89747 -0.00001 -0.00001 0.00007 0.00006 2.89753 R2 2.06431 0.00002 -0.00000 0.00005 0.00005 2.06436 R3 2.06439 0.00003 -0.00000 0.00008 0.00008 2.06447 R4 2.06768 -0.00001 -0.00000 0.00000 0.00000 2.06768 R5 2.90791 -0.00017 -0.00007 -0.00062 -0.00069 2.90722 R6 2.88994 -0.00001 -0.00000 -0.00034 -0.00034 2.88960 R7 2.07657 -0.00007 0.00002 -0.00017 -0.00015 2.07642 R8 3.77457 0.00003 0.00001 0.00000 0.00001 3.77458 R9 2.05251 -0.00005 0.00001 -0.00012 -0.00011 2.05240 R10 2.05201 0.00006 -0.00000 0.00017 0.00017 2.05218 R11 2.06450 -0.00001 -0.00000 -0.00008 -0.00008 2.06442 R12 2.06173 0.00002 -0.00000 0.00010 0.00009 2.06182 R13 2.06312 -0.00002 0.00001 -0.00005 -0.00004 2.06308 A1 1.93336 0.00004 -0.00001 0.00041 0.00039 1.93376 A2 1.94146 0.00001 -0.00001 -0.00002 -0.00003 1.94143 A3 1.94034 0.00002 0.00001 0.00013 0.00014 1.94048 A4 1.88264 -0.00003 0.00001 -0.00028 -0.00027 1.88237 A5 1.87908 -0.00003 -0.00000 -0.00015 -0.00015 1.87892 A6 1.88451 -0.00002 0.00000 -0.00011 -0.00011 1.88440 A7 1.94460 0.00035 -0.00003 -0.00090 -0.00093 1.94367 A8 1.96320 -0.00173 0.00047 -0.00005 0.00041 1.96362 A9 1.85612 0.00146 -0.00036 0.00015 -0.00021 1.85592 A10 2.01845 0.00033 -0.00011 0.00119 0.00108 2.01953 A11 1.80571 -0.00001 -0.00007 -0.00106 -0.00114 1.80458 A12 1.85875 -0.00011 0.00002 0.00061 0.00063 1.85938 A13 2.02739 0.00018 -0.00009 0.00069 0.00060 2.02799 A14 1.94839 0.00075 -0.00021 -0.00137 -0.00159 1.94680 A15 1.96111 -0.00089 0.00023 0.00055 0.00078 1.96190 A16 1.78320 0.00168 -0.00039 0.00051 0.00012 1.78332 A17 1.82318 -0.00168 0.00043 -0.00029 0.00013 1.82331 A18 1.90786 0.00005 0.00003 -0.00006 -0.00003 1.90783 A19 1.91497 -0.00001 0.00002 -0.00008 -0.00006 1.91491 A20 1.94362 -0.00002 -0.00000 -0.00013 -0.00013 1.94349 A21 1.94951 0.00000 -0.00001 -0.00003 -0.00005 1.94946 A22 1.88791 0.00002 -0.00000 0.00017 0.00017 1.88808 A23 1.88582 -0.00000 -0.00000 0.00004 0.00004 1.88586 A24 1.87993 0.00001 -0.00000 0.00005 0.00005 1.87998 D1 -3.05176 -0.00057 0.00012 0.00113 0.00126 -3.05051 D2 0.93240 0.00021 -0.00012 0.00034 0.00022 0.93261 D3 -1.09590 0.00038 -0.00017 -0.00046 -0.00063 -1.09653 D4 -0.95798 -0.00057 0.00012 0.00104 0.00116 -0.95682 D5 3.02618 0.00020 -0.00012 0.00024 0.00012 3.02630 D6 0.99789 0.00037 -0.00017 -0.00056 -0.00073 0.99716 D7 1.14286 -0.00057 0.00012 0.00097 0.00109 1.14396 D8 -1.15617 0.00021 -0.00011 0.00017 0.00006 -1.15611 D9 3.09873 0.00037 -0.00017 -0.00062 -0.00079 3.09793 D10 -1.75929 0.00453 0.00000 0.00000 -0.00000 -1.75929 D11 2.48914 0.00164 0.00074 -0.00012 0.00062 2.48976 D12 0.33850 0.00168 0.00069 0.00058 0.00127 0.33977 D13 0.51126 0.00266 0.00055 0.00014 0.00069 0.51195 D14 -1.52350 -0.00022 0.00129 0.00002 0.00131 -1.52219 D15 2.60904 -0.00018 0.00124 0.00072 0.00196 2.61100 D16 2.53638 0.00269 0.00047 0.00078 0.00125 2.53763 D17 0.50162 -0.00020 0.00121 0.00066 0.00187 0.50349 D18 -1.64902 -0.00016 0.00116 0.00136 0.00252 -1.64650 D19 -1.04264 -0.00055 0.00003 0.00067 0.00070 -1.04194 D20 1.04700 -0.00055 0.00004 0.00075 0.00079 1.04779 D21 -3.13343 -0.00054 0.00002 0.00070 0.00073 -3.13270 D22 2.97899 0.00032 -0.00028 0.00093 0.00065 2.97964 D23 -1.21456 0.00032 -0.00027 0.00101 0.00074 -1.21382 D24 0.88820 0.00033 -0.00028 0.00096 0.00067 0.88887 D25 0.98408 0.00023 -0.00014 0.00119 0.00105 0.98513 D26 3.07372 0.00023 -0.00013 0.00127 0.00114 3.07486 D27 -1.10671 0.00023 -0.00015 0.00122 0.00108 -1.10564 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.003731 0.001800 NO RMS Displacement 0.001098 0.001200 YES Predicted change in Energy=-8.604129D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079731 -0.923813 0.016638 2 6 0 0.116137 0.039767 1.193151 3 6 0 1.588876 0.093059 1.634719 4 35 0 2.062506 -0.973614 3.255701 5 6 0 -0.903579 -0.185356 2.310145 6 1 0 -1.108528 -0.885765 -0.348722 7 1 0 0.580903 -0.671168 -0.815962 8 1 0 0.129468 -1.956325 0.312210 9 1 0 -1.914258 -0.042758 1.920752 10 1 0 -0.833858 -1.196591 2.713848 11 1 0 -0.757759 0.513017 3.136519 12 1 0 -0.068412 1.049089 0.800015 13 1 0 1.881296 1.097157 1.927730 14 1 0 2.265048 -0.267793 0.865371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533308 0.000000 3 C 2.537018 1.538435 0.000000 4 Br 3.883709 3.011546 1.997423 0.000000 5 C 2.546414 1.529110 2.597315 3.211400 0.000000 6 H 1.092410 2.175728 3.488284 4.801568 2.757201 7 H 1.092469 2.181278 2.757878 4.343393 3.494603 8 H 1.094171 2.181885 2.842336 3.656022 2.862737 9 H 2.787005 2.158406 3.517414 4.296887 1.092443 10 H 2.813904 2.177978 2.949127 2.955038 1.091069 11 H 3.501123 2.182736 2.817527 3.190324 1.091733 12 H 2.122769 1.098792 2.087421 3.829169 2.121757 13 H 3.403266 2.184826 1.086084 2.466665 3.089760 14 H 2.578507 2.195416 1.085965 2.500577 3.483442 6 7 8 9 10 6 H 0.000000 7 H 1.765940 0.000000 8 H 1.765097 1.768671 0.000000 9 H 2.551543 3.756372 3.228925 0.000000 10 H 3.090533 3.838903 2.696860 1.768501 0.000000 11 H 3.771808 4.337789 3.855067 1.767616 1.762725 12 H 2.478931 2.447912 3.051168 2.419778 3.048236 13 H 4.248914 3.513665 3.873314 3.963040 3.640237 14 H 3.638259 2.413697 2.778098 4.316372 3.725956 11 12 13 14 11 H 0.000000 12 H 2.494358 0.000000 13 H 2.960913 2.252868 0.000000 14 H 3.860717 2.680202 1.771711 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0815278 1.5332021 1.3929723 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 330.7204645737 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.91D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000671 0.000259 0.000455 Rot= 1.000000 -0.000156 -0.000278 -0.000009 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04404235 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000776491 -0.003455319 0.002960473 2 6 0.001496034 0.003043556 -0.005278527 3 6 -0.001459070 0.003298579 0.004440840 4 35 0.000752748 -0.002888529 -0.002120367 5 6 0.000009453 -0.000022574 0.000012434 6 1 -0.000008048 -0.000004842 -0.000014097 7 1 -0.000004379 0.000001749 -0.000002758 8 1 -0.000004912 0.000004058 -0.000003456 9 1 -0.000000536 0.000003533 -0.000000333 10 1 0.000002938 0.000007491 -0.000002907 11 1 -0.000008631 0.000002561 0.000001899 12 1 -0.000002210 -0.000003552 -0.000001007 13 1 0.000019021 0.000004685 0.000007902 14 1 -0.000015916 0.000008604 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.005278527 RMS 0.001594705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004584995 RMS 0.000943716 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 73 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.18D-07 DEPred=-8.60D-07 R= 9.51D-01 Trust test= 9.51D-01 RLast= 6.35D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00289 0.00341 0.01286 0.03554 0.04088 Eigenvalues --- 0.04367 0.04577 0.04608 0.04719 0.04988 Eigenvalues --- 0.05015 0.10931 0.12020 0.12496 0.13292 Eigenvalues --- 0.13433 0.14516 0.14883 0.15215 0.17083 Eigenvalues --- 0.18017 0.19107 0.23611 0.27783 0.28788 Eigenvalues --- 0.31259 0.33351 0.33431 0.33666 0.33900 Eigenvalues --- 0.34136 0.34246 0.34323 0.34784 0.35173 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.00383998D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03512 -0.03512 Iteration 1 RMS(Cart)= 0.00021631 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000046 Iteration 1 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89753 0.00002 0.00000 0.00002 0.00002 2.89755 R2 2.06436 0.00001 0.00000 0.00003 0.00003 2.06439 R3 2.06447 -0.00000 0.00000 -0.00000 0.00000 2.06447 R4 2.06768 -0.00001 0.00000 -0.00001 -0.00001 2.06767 R5 2.90722 0.00001 -0.00002 0.00002 0.00000 2.90722 R6 2.88960 0.00001 -0.00001 0.00007 0.00005 2.88965 R7 2.07642 -0.00000 -0.00001 -0.00001 -0.00001 2.07640 R8 3.77458 0.00000 0.00000 -0.00003 -0.00003 3.77455 R9 2.05240 0.00001 -0.00000 0.00003 0.00003 2.05243 R10 2.05218 -0.00001 0.00001 -0.00003 -0.00002 2.05215 R11 2.06442 0.00000 -0.00000 0.00001 0.00001 2.06442 R12 2.06182 -0.00001 0.00000 -0.00003 -0.00003 2.06179 R13 2.06308 0.00000 -0.00000 0.00001 0.00001 2.06308 A1 1.93376 0.00001 0.00001 0.00004 0.00005 1.93381 A2 1.94143 -0.00000 -0.00000 0.00001 0.00001 1.94144 A3 1.94048 0.00000 0.00001 0.00003 0.00003 1.94051 A4 1.88237 -0.00001 -0.00001 -0.00006 -0.00007 1.88229 A5 1.87892 -0.00001 -0.00001 -0.00003 -0.00003 1.87889 A6 1.88440 0.00000 -0.00000 0.00001 0.00000 1.88440 A7 1.94367 0.00055 -0.00003 0.00024 0.00020 1.94387 A8 1.96362 -0.00175 0.00001 -0.00011 -0.00010 1.96352 A9 1.85592 0.00142 -0.00001 -0.00001 -0.00002 1.85589 A10 2.01953 0.00012 0.00004 -0.00016 -0.00012 2.01941 A11 1.80458 0.00004 -0.00004 0.00006 0.00002 1.80460 A12 1.85938 -0.00008 0.00002 0.00000 0.00002 1.85940 A13 2.02799 0.00001 0.00002 0.00016 0.00018 2.02817 A14 1.94680 0.00098 -0.00006 0.00018 0.00012 1.94692 A15 1.96190 -0.00097 0.00003 -0.00018 -0.00015 1.96175 A16 1.78332 0.00165 0.00000 -0.00011 -0.00011 1.78321 A17 1.82331 -0.00159 0.00000 0.00003 0.00004 1.82335 A18 1.90783 0.00000 -0.00000 -0.00009 -0.00009 1.90774 A19 1.91491 -0.00000 -0.00000 -0.00002 -0.00002 1.91489 A20 1.94349 -0.00000 -0.00000 -0.00002 -0.00003 1.94346 A21 1.94946 0.00001 -0.00000 0.00006 0.00005 1.94952 A22 1.88808 0.00000 0.00001 0.00002 0.00003 1.88811 A23 1.88586 -0.00001 0.00000 -0.00006 -0.00006 1.88580 A24 1.87998 -0.00000 0.00000 0.00002 0.00002 1.88000 D1 -3.05051 -0.00066 0.00004 0.00020 0.00025 -3.05026 D2 0.93261 0.00025 0.00001 0.00031 0.00032 0.93293 D3 -1.09653 0.00042 -0.00002 0.00038 0.00036 -1.09617 D4 -0.95682 -0.00066 0.00004 0.00016 0.00020 -0.95662 D5 3.02630 0.00025 0.00000 0.00027 0.00027 3.02657 D6 0.99716 0.00041 -0.00003 0.00033 0.00031 0.99746 D7 1.14396 -0.00066 0.00004 0.00019 0.00023 1.14419 D8 -1.15611 0.00025 0.00000 0.00030 0.00031 -1.15580 D9 3.09793 0.00041 -0.00003 0.00037 0.00034 3.09827 D10 -1.75929 0.00458 -0.00000 0.00000 0.00000 -1.75929 D11 2.48976 0.00168 0.00002 -0.00009 -0.00007 2.48969 D12 0.33977 0.00166 0.00004 0.00003 0.00007 0.33984 D13 0.51195 0.00269 0.00002 -0.00008 -0.00006 0.51189 D14 -1.52219 -0.00021 0.00005 -0.00017 -0.00013 -1.52232 D15 2.61100 -0.00023 0.00007 -0.00006 0.00001 2.61101 D16 2.53763 0.00269 0.00004 -0.00011 -0.00007 2.53755 D17 0.50349 -0.00022 0.00007 -0.00021 -0.00014 0.50334 D18 -1.64650 -0.00024 0.00009 -0.00009 -0.00000 -1.64651 D19 -1.04194 -0.00051 0.00002 0.00031 0.00033 -1.04160 D20 1.04779 -0.00050 0.00003 0.00031 0.00034 1.04813 D21 -3.13270 -0.00050 0.00003 0.00036 0.00039 -3.13232 D22 2.97964 0.00029 0.00002 0.00022 0.00024 2.97988 D23 -1.21382 0.00029 0.00003 0.00023 0.00025 -1.21357 D24 0.88887 0.00029 0.00002 0.00028 0.00030 0.88917 D25 0.98513 0.00022 0.00004 0.00023 0.00027 0.98540 D26 3.07486 0.00022 0.00004 0.00023 0.00027 3.07513 D27 -1.10564 0.00022 0.00004 0.00028 0.00032 -1.10531 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000885 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-2.647682D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5333 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0924 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0925 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0942 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5384 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5291 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0988 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9974 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0861 -DE/DX = 0.0 ! ! R10 R(3,14) 1.086 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0924 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0911 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0917 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.7961 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.2356 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.1813 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.8516 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.6543 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9681 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3639 -DE/DX = 0.0005 ! ! A8 A(1,2,5) 112.5071 -DE/DX = -0.0018 ! ! A9 A(1,2,12) 106.3362 -DE/DX = 0.0014 ! ! A10 A(3,2,5) 115.7105 -DE/DX = 0.0001 ! ! A11 A(3,2,12) 103.3948 -DE/DX = 0.0 ! ! A12 A(5,2,12) 106.5345 -DE/DX = -0.0001 ! ! A13 A(2,3,4) 116.195 -DE/DX = 0.0 ! ! A14 A(2,3,13) 111.5434 -DE/DX = 0.001 ! ! A15 A(2,3,14) 112.4084 -DE/DX = -0.001 ! ! A16 A(4,3,13) 102.1767 -DE/DX = 0.0016 ! ! A17 A(4,3,14) 104.468 -DE/DX = -0.0016 ! ! A18 A(13,3,14) 109.3106 -DE/DX = 0.0 ! ! A19 A(2,5,9) 109.7163 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.3536 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.696 -DE/DX = 0.0 ! ! A22 A(9,5,10) 108.1789 -DE/DX = 0.0 ! ! A23 A(9,5,11) 108.0518 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.7147 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -174.7811 -DE/DX = -0.0007 ! ! D2 D(6,1,2,5) 53.4348 -DE/DX = 0.0002 ! ! D3 D(6,1,2,12) -62.8266 -DE/DX = 0.0004 ! ! D4 D(7,1,2,3) -54.8218 -DE/DX = -0.0007 ! ! D5 D(7,1,2,5) 173.3942 -DE/DX = 0.0002 ! ! D6 D(7,1,2,12) 57.1328 -DE/DX = 0.0004 ! ! D7 D(8,1,2,3) 65.5439 -DE/DX = -0.0007 ! ! D8 D(8,1,2,5) -66.2402 -DE/DX = 0.0002 ! ! D9 D(8,1,2,12) 177.4984 -DE/DX = 0.0004 ! ! D10 D(1,2,3,4) -100.7998 -DE/DX = 0.0046 ! ! D11 D(1,2,3,13) 142.6526 -DE/DX = 0.0017 ! ! D12 D(1,2,3,14) 19.4672 -DE/DX = 0.0017 ! ! D13 D(5,2,3,4) 29.3324 -DE/DX = 0.0027 ! ! D14 D(5,2,3,13) -87.2152 -DE/DX = -0.0002 ! ! D15 D(5,2,3,14) 149.5993 -DE/DX = -0.0002 ! ! D16 D(12,2,3,4) 145.3953 -DE/DX = 0.0027 ! ! D17 D(12,2,3,13) 28.8477 -DE/DX = -0.0002 ! ! D18 D(12,2,3,14) -94.3378 -DE/DX = -0.0002 ! ! D19 D(1,2,5,9) -59.6986 -DE/DX = -0.0005 ! ! D20 D(1,2,5,10) 60.034 -DE/DX = -0.0005 ! ! D21 D(1,2,5,11) -179.4908 -DE/DX = -0.0005 ! ! D22 D(3,2,5,9) 170.7207 -DE/DX = 0.0003 ! ! D23 D(3,2,5,10) -69.5467 -DE/DX = 0.0003 ! ! D24 D(3,2,5,11) 50.9285 -DE/DX = 0.0003 ! ! D25 D(12,2,5,9) 56.4439 -DE/DX = 0.0002 ! ! D26 D(12,2,5,10) 176.1765 -DE/DX = 0.0002 ! ! D27 D(12,2,5,11) -63.3482 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00776454 RMS(Int)= 0.00623893 Iteration 2 RMS(Cart)= 0.00006858 RMS(Int)= 0.00623871 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00623871 Iteration 1 RMS(Cart)= 0.00490049 RMS(Int)= 0.00393640 Iteration 2 RMS(Cart)= 0.00309260 RMS(Int)= 0.00437060 Iteration 3 RMS(Cart)= 0.00195129 RMS(Int)= 0.00500907 Iteration 4 RMS(Cart)= 0.00123102 RMS(Int)= 0.00550879 Iteration 5 RMS(Cart)= 0.00077657 RMS(Int)= 0.00585239 Iteration 6 RMS(Cart)= 0.00048986 RMS(Int)= 0.00607840 Iteration 7 RMS(Cart)= 0.00030899 RMS(Int)= 0.00622423 Iteration 8 RMS(Cart)= 0.00019490 RMS(Int)= 0.00631741 Iteration 9 RMS(Cart)= 0.00012294 RMS(Int)= 0.00637664 Iteration 10 RMS(Cart)= 0.00007754 RMS(Int)= 0.00641417 Iteration 11 RMS(Cart)= 0.00004891 RMS(Int)= 0.00643792 Iteration 12 RMS(Cart)= 0.00003085 RMS(Int)= 0.00645292 Iteration 13 RMS(Cart)= 0.00001946 RMS(Int)= 0.00646240 Iteration 14 RMS(Cart)= 0.00001227 RMS(Int)= 0.00646838 Iteration 15 RMS(Cart)= 0.00000774 RMS(Int)= 0.00647215 Iteration 16 RMS(Cart)= 0.00000488 RMS(Int)= 0.00647453 Iteration 17 RMS(Cart)= 0.00000308 RMS(Int)= 0.00647604 Iteration 18 RMS(Cart)= 0.00000194 RMS(Int)= 0.00647698 Iteration 19 RMS(Cart)= 0.00000123 RMS(Int)= 0.00647758 Iteration 20 RMS(Cart)= 0.00000077 RMS(Int)= 0.00647796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081032 -0.928909 0.030658 2 6 0 0.120903 0.053324 1.190644 3 6 0 1.590794 0.109733 1.641233 4 35 0 2.073448 -1.016377 3.218904 5 6 0 -0.906354 -0.182895 2.298450 6 1 0 -1.111255 -0.895376 -0.331162 7 1 0 0.576518 -0.690670 -0.808618 8 1 0 0.127984 -1.956813 0.342021 9 1 0 -1.914777 -0.045858 1.901271 10 1 0 -0.832903 -1.195077 2.699068 11 1 0 -0.772219 0.513477 3.128495 12 1 0 -0.066073 1.064207 0.802715 13 1 0 1.891534 1.108996 1.942326 14 1 0 2.261540 -0.248854 0.866110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533339 0.000000 3 C 2.543174 1.538437 0.000000 4 Br 3.848942 3.011732 1.997530 0.000000 5 C 2.525980 1.529147 2.598713 3.228181 0.000000 6 H 1.092427 2.175808 3.493087 4.770739 2.732119 7 H 1.092480 2.181321 2.769688 4.309039 3.480031 8 H 1.094176 2.181940 2.845764 3.598014 2.836240 9 H 2.764343 2.158430 3.518643 4.310917 1.092450 10 H 2.785062 2.177979 2.948873 2.957878 1.091056 11 H 3.486376 2.182814 2.821133 3.232097 1.091743 12 H 2.137477 1.098788 2.087903 3.839837 2.120980 13 H 3.420314 2.194220 1.086107 2.485951 3.102254 14 H 2.578391 2.186083 1.085956 2.481957 3.477283 6 7 8 9 10 6 H 0.000000 7 H 1.765912 0.000000 8 H 1.765089 1.768692 0.000000 9 H 2.520136 3.737088 3.202480 0.000000 10 H 3.057711 3.813759 2.656919 1.768512 0.000000 11 H 3.750872 4.332427 3.831076 1.767590 1.762739 12 H 2.493602 2.467572 3.062101 2.420077 3.047712 13 H 4.266497 3.540587 3.882044 3.977860 3.647460 14 H 3.636921 2.416447 2.782778 4.307480 3.718958 11 12 13 14 11 H 0.000000 12 H 2.492228 0.000000 13 H 2.976108 2.265600 0.000000 14 H 3.860470 2.673187 1.771694 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0378865 1.5369675 1.4039805 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 330.8881715383 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.91D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.011568 0.026655 -0.005072 Rot= 0.999973 -0.006011 -0.003339 0.002681 Ang= -0.85 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) = -2732.04459200 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001023084 -0.001545607 0.001232296 2 6 -0.000242602 0.001334348 -0.002611178 3 6 -0.000955812 -0.000451794 0.001256360 4 35 0.000019056 -0.001419021 -0.001318610 5 6 0.000374889 0.001451080 0.001719189 6 1 0.000107309 0.000108780 0.000107004 7 1 0.000002638 -0.000254559 -0.000336216 8 1 0.000065049 0.000304817 0.000248720 9 1 0.000079249 0.000038720 0.000059459 10 1 0.000112664 0.000027352 -0.000076445 11 1 -0.000197445 0.000026021 0.000337074 12 1 0.000004728 -0.000688354 -0.001298042 13 1 -0.000692937 -0.000348072 0.001350267 14 1 0.000300130 0.001416289 -0.000669877 ------------------------------------------------------------------- Cartesian Forces: Max 0.002611178 RMS 0.000885679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002045237 RMS 0.000731852 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 74 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00289 0.00341 0.01280 0.03554 0.04088 Eigenvalues --- 0.04368 0.04577 0.04611 0.04719 0.04979 Eigenvalues --- 0.05014 0.10944 0.12019 0.12501 0.13300 Eigenvalues --- 0.13447 0.14515 0.14877 0.15211 0.17071 Eigenvalues --- 0.18018 0.19098 0.23614 0.27784 0.28773 Eigenvalues --- 0.31248 0.33351 0.33430 0.33665 0.33900 Eigenvalues --- 0.34137 0.34246 0.34324 0.34787 0.35176 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.91222576D-04 EMin= 2.89445748D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02380064 RMS(Int)= 0.00048848 Iteration 2 RMS(Cart)= 0.00048835 RMS(Int)= 0.00007751 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00007751 Iteration 1 RMS(Cart)= 0.00000723 RMS(Int)= 0.00000581 Iteration 2 RMS(Cart)= 0.00000457 RMS(Int)= 0.00000645 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000739 Iteration 4 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000813 Iteration 5 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000864 Iteration 6 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89759 -0.00022 0.00000 -0.00049 -0.00049 2.89710 R2 2.06439 -0.00013 0.00000 0.00013 0.00013 2.06452 R3 2.06449 0.00020 0.00000 -0.00004 -0.00004 2.06445 R4 2.06769 -0.00020 0.00000 -0.00021 -0.00021 2.06748 R5 2.90723 -0.00112 0.00000 -0.00497 -0.00497 2.90225 R6 2.88967 0.00099 0.00000 -0.00018 -0.00018 2.88949 R7 2.07641 -0.00018 0.00000 0.00088 0.00088 2.07729 R8 3.77478 -0.00024 0.00000 0.00022 0.00022 3.77500 R9 2.05244 -0.00014 0.00000 0.00042 0.00042 2.05286 R10 2.05216 0.00020 0.00000 0.00004 0.00004 2.05220 R11 2.06443 -0.00009 0.00000 -0.00007 -0.00007 2.06436 R12 2.06180 -0.00005 0.00000 -0.00022 -0.00022 2.06158 R13 2.06309 0.00025 0.00000 0.00045 0.00045 2.06354 A1 1.93381 -0.00019 0.00000 0.00016 0.00016 1.93397 A2 1.94144 0.00067 0.00000 -0.00042 -0.00042 1.94102 A3 1.94051 -0.00058 0.00000 0.00076 0.00076 1.94127 A4 1.88229 -0.00014 0.00000 -0.00019 -0.00019 1.88210 A5 1.87888 0.00028 0.00000 -0.00041 -0.00041 1.87847 A6 1.88441 -0.00003 0.00000 0.00007 0.00007 1.88448 A7 1.95076 -0.00095 0.00000 -0.00176 -0.00189 1.94887 A8 1.93974 0.00157 0.00000 0.02628 0.02634 1.96608 A9 1.87532 0.00009 0.00000 -0.02031 -0.02038 1.85495 A10 2.02120 -0.00132 0.00000 -0.00560 -0.00574 2.01546 A11 1.80519 0.00099 0.00000 -0.00496 -0.00505 1.80014 A12 1.85832 -0.00031 0.00000 0.00203 0.00216 1.86048 A13 2.02808 -0.00090 0.00000 -0.00346 -0.00370 2.02438 A14 1.96004 0.00007 0.00000 -0.01307 -0.01321 1.94683 A15 1.94870 0.00007 0.00000 0.01299 0.01294 1.96164 A16 1.80577 0.00095 0.00000 -0.02220 -0.02251 1.78325 A17 1.80118 -0.00017 0.00000 0.02513 0.02498 1.82616 A18 1.90779 0.00003 0.00000 0.00135 0.00142 1.90920 A19 1.91489 -0.00002 0.00000 0.00114 0.00114 1.91604 A20 1.94346 -0.00027 0.00000 -0.00068 -0.00068 1.94278 A21 1.94952 0.00047 0.00000 -0.00035 -0.00035 1.94916 A22 1.88810 0.00009 0.00000 0.00027 0.00027 1.88837 A23 1.88580 -0.00018 0.00000 -0.00047 -0.00047 1.88533 A24 1.88000 -0.00010 0.00000 0.00009 0.00009 1.88009 D1 -3.05933 -0.00076 0.00000 0.01025 0.01027 -3.04906 D2 0.93623 0.00051 0.00000 -0.00329 -0.00340 0.93283 D3 -1.09042 -0.00002 0.00000 -0.00803 -0.00794 -1.09836 D4 -0.96569 -0.00063 0.00000 0.00984 0.00986 -0.95584 D5 3.02986 0.00065 0.00000 -0.00370 -0.00381 3.02605 D6 1.00321 0.00012 0.00000 -0.00844 -0.00835 0.99486 D7 1.13513 -0.00061 0.00000 0.01016 0.01018 1.14530 D8 -1.15251 0.00066 0.00000 -0.00338 -0.00349 -1.15599 D9 3.10403 0.00013 0.00000 -0.00812 -0.00803 3.09600 D10 -1.69646 0.00187 0.00000 0.00000 0.00001 -1.69646 D11 2.51266 0.00122 0.00000 0.04254 0.04246 2.55512 D12 0.36268 0.00107 0.00000 0.04074 0.04081 0.40349 D13 0.54878 0.00205 0.00000 0.03086 0.03080 0.57959 D14 -1.52528 0.00139 0.00000 0.07340 0.07326 -1.45202 D15 2.60792 0.00124 0.00000 0.07160 0.07161 2.67953 D16 2.57441 0.00165 0.00000 0.02727 0.02730 2.60171 D17 0.50035 0.00099 0.00000 0.06982 0.06975 0.57010 D18 -1.64963 0.00085 0.00000 0.06802 0.06810 -1.58153 D19 -1.04865 -0.00056 0.00000 0.00572 0.00571 -1.04294 D20 1.04108 -0.00063 0.00000 0.00637 0.00636 1.04744 D21 -3.13936 -0.00063 0.00000 0.00577 0.00576 -3.13360 D22 2.98390 0.00049 0.00000 -0.01136 -0.01140 2.97250 D23 -1.20955 0.00042 0.00000 -0.01071 -0.01075 -1.22030 D24 0.89319 0.00042 0.00000 -0.01131 -0.01135 0.88184 D25 0.98844 0.00019 0.00000 -0.00354 -0.00349 0.98494 D26 3.07817 0.00012 0.00000 -0.00289 -0.00284 3.07533 D27 -1.10228 0.00013 0.00000 -0.00349 -0.00344 -1.10572 Item Value Threshold Converged? Maximum Force 0.002281 0.000450 NO RMS Force 0.000627 0.000300 NO Maximum Displacement 0.080938 0.001800 NO RMS Displacement 0.023832 0.001200 NO Predicted change in Energy=-2.520137D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077383 -0.937057 0.022435 2 6 0 0.117102 0.037969 1.189410 3 6 0 1.584915 0.100977 1.636913 4 35 0 2.071439 -1.036430 3.205412 5 6 0 -0.903295 -0.172234 2.308607 6 1 0 -1.105433 -0.901797 -0.345552 7 1 0 0.585010 -0.692855 -0.811270 8 1 0 0.130040 -1.966917 0.327947 9 1 0 -1.913983 -0.031419 1.918670 10 1 0 -0.835321 -1.179026 2.723214 11 1 0 -0.755473 0.535065 3.127324 12 1 0 -0.064003 1.043631 0.784190 13 1 0 1.854320 1.095024 1.982449 14 1 0 2.270175 -0.206023 0.852367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533080 0.000000 3 C 2.539151 1.535807 0.000000 4 Br 3.841699 3.006331 1.997645 0.000000 5 C 2.548268 1.529051 2.591719 3.224924 0.000000 6 H 1.092494 2.175744 3.489083 4.766548 2.760015 7 H 1.092457 2.180772 2.761084 4.296655 3.495673 8 H 1.094063 2.182168 2.847146 3.593694 2.865604 9 H 2.790876 2.159153 3.512720 4.306894 1.092414 10 H 2.815533 2.177325 2.945505 2.949933 1.090940 11 H 3.502469 2.182659 2.808411 3.235294 1.091980 12 H 2.122163 1.099253 2.081986 3.840453 2.122872 13 H 3.420890 2.182705 1.086326 2.466957 3.052337 14 H 2.595039 2.192910 1.085976 2.503176 3.491803 6 7 8 9 10 6 H 0.000000 7 H 1.765827 0.000000 8 H 1.764788 1.768629 0.000000 9 H 2.556954 3.759659 3.233355 0.000000 10 H 3.093080 3.840089 2.700000 1.768560 0.000000 11 H 3.774641 4.337880 3.857533 1.767454 1.762893 12 H 2.479029 2.445832 3.051100 2.421818 3.048762 13 H 4.262279 3.551412 3.884071 3.933579 3.599196 14 H 3.648814 2.417535 2.820628 4.321420 3.753786 11 12 13 14 11 H 0.000000 12 H 2.495405 0.000000 13 H 2.904361 2.262394 0.000000 14 H 3.857355 2.648522 1.772779 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9941855 1.5432685 1.4073075 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 331.0325260534 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.08D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.006764 -0.000789 -0.004977 Rot= 0.999996 -0.001449 -0.001103 0.002041 Ang= -0.31 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04483877 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000744100 -0.003572244 0.003054040 2 6 0.001471227 0.003248486 -0.005439939 3 6 -0.001594740 0.003199308 0.004722494 4 35 0.000777571 -0.002910631 -0.002345004 5 6 0.000010273 0.000064771 -0.000046084 6 1 0.000037650 0.000040287 0.000072101 7 1 0.000026453 -0.000003059 0.000008974 8 1 0.000025275 0.000000098 0.000016245 9 1 -0.000002171 -0.000025967 0.000012218 10 1 -0.000021062 -0.000040206 0.000018979 11 1 0.000044981 -0.000007577 -0.000008477 12 1 -0.000037156 0.000035736 -0.000008409 13 1 -0.000063484 -0.000012137 -0.000061643 14 1 0.000069283 -0.000016866 0.000004505 ------------------------------------------------------------------- Cartesian Forces: Max 0.005439939 RMS 0.001652167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004729301 RMS 0.000975240 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 74 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.47D-04 DEPred=-2.52D-04 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 1.0163D+00 5.1007D-01 Trust test= 9.79D-01 RLast= 1.70D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00289 0.00341 0.01342 0.03559 0.04088 Eigenvalues --- 0.04366 0.04576 0.04607 0.04719 0.04988 Eigenvalues --- 0.05014 0.10932 0.12023 0.12502 0.13250 Eigenvalues --- 0.13434 0.14500 0.14871 0.15207 0.17124 Eigenvalues --- 0.18006 0.18954 0.23615 0.27683 0.28780 Eigenvalues --- 0.31165 0.33349 0.33426 0.33667 0.33897 Eigenvalues --- 0.34138 0.34224 0.34325 0.34784 0.35156 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.24137398D-07 EMin= 2.89381852D-03 Quartic linear search produced a step of 0.00436. Iteration 1 RMS(Cart)= 0.00082606 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89710 -0.00007 -0.00000 -0.00004 -0.00004 2.89706 R2 2.06452 -0.00006 0.00000 -0.00016 -0.00016 2.06436 R3 2.06445 0.00001 -0.00000 0.00002 0.00002 2.06446 R4 2.06748 0.00001 -0.00000 -0.00001 -0.00001 2.06747 R5 2.90225 -0.00009 -0.00002 -0.00015 -0.00017 2.90208 R6 2.88949 -0.00004 -0.00000 -0.00019 -0.00019 2.88930 R7 2.07729 0.00004 0.00000 0.00012 0.00013 2.07741 R8 3.77500 0.00001 0.00000 0.00020 0.00020 3.77520 R9 2.05286 -0.00005 0.00000 -0.00011 -0.00011 2.05275 R10 2.05220 0.00005 0.00000 0.00008 0.00008 2.05227 R11 2.06436 -0.00001 -0.00000 -0.00000 -0.00000 2.06436 R12 2.06158 0.00004 -0.00000 0.00012 0.00012 2.06170 R13 2.06354 -0.00001 0.00000 -0.00002 -0.00002 2.06352 A1 1.93397 -0.00009 0.00000 -0.00045 -0.00045 1.93353 A2 1.94102 0.00000 -0.00000 -0.00004 -0.00004 1.94097 A3 1.94127 -0.00001 0.00000 -0.00020 -0.00020 1.94107 A4 1.88210 0.00005 -0.00000 0.00037 0.00037 1.88247 A5 1.87847 0.00005 -0.00000 0.00034 0.00034 1.87881 A6 1.88448 0.00000 0.00000 0.00002 0.00002 1.88451 A7 1.94887 0.00041 -0.00001 -0.00078 -0.00079 1.94808 A8 1.96608 -0.00171 0.00011 0.00022 0.00034 1.96642 A9 1.85495 0.00149 -0.00009 0.00020 0.00011 1.85505 A10 2.01546 0.00016 -0.00003 0.00015 0.00012 2.01559 A11 1.80014 0.00009 -0.00002 0.00044 0.00042 1.80056 A12 1.86048 -0.00013 0.00001 -0.00016 -0.00015 1.86033 A13 2.02438 -0.00021 -0.00002 -0.00083 -0.00085 2.02353 A14 1.94683 0.00093 -0.00006 -0.00031 -0.00037 1.94646 A15 1.96164 -0.00086 0.00006 0.00065 0.00071 1.96235 A16 1.78325 0.00187 -0.00010 0.00071 0.00061 1.78386 A17 1.82616 -0.00163 0.00011 -0.00028 -0.00017 1.82599 A18 1.90920 0.00000 0.00001 0.00009 0.00010 1.90930 A19 1.91604 0.00003 0.00000 0.00021 0.00022 1.91626 A20 1.94278 0.00003 -0.00000 0.00023 0.00022 1.94300 A21 1.94916 -0.00006 -0.00000 -0.00036 -0.00036 1.94880 A22 1.88837 -0.00003 0.00000 -0.00025 -0.00025 1.88813 A23 1.88533 0.00002 -0.00000 0.00024 0.00024 1.88557 A24 1.88009 0.00001 0.00000 -0.00007 -0.00007 1.88002 D1 -3.04906 -0.00069 0.00004 -0.00058 -0.00053 -3.04959 D2 0.93283 0.00026 -0.00001 -0.00027 -0.00029 0.93254 D3 -1.09836 0.00042 -0.00003 -0.00032 -0.00036 -1.09872 D4 -0.95584 -0.00069 0.00004 -0.00044 -0.00039 -0.95623 D5 3.02605 0.00027 -0.00002 -0.00013 -0.00015 3.02590 D6 0.99486 0.00043 -0.00004 -0.00018 -0.00022 0.99464 D7 1.14530 -0.00069 0.00004 -0.00057 -0.00053 1.14478 D8 -1.15599 0.00026 -0.00002 -0.00027 -0.00028 -1.15628 D9 3.09600 0.00042 -0.00004 -0.00032 -0.00035 3.09565 D10 -1.69646 0.00473 0.00000 0.00000 -0.00000 -1.69646 D11 2.55512 0.00174 0.00019 -0.00012 0.00006 2.55518 D12 0.40349 0.00169 0.00018 -0.00049 -0.00031 0.40318 D13 0.57959 0.00280 0.00013 -0.00029 -0.00016 0.57943 D14 -1.45202 -0.00018 0.00032 -0.00042 -0.00010 -1.45212 D15 2.67953 -0.00024 0.00031 -0.00078 -0.00047 2.67906 D16 2.60171 0.00278 0.00012 -0.00013 -0.00001 2.60170 D17 0.57010 -0.00020 0.00030 -0.00025 0.00005 0.57015 D18 -1.58153 -0.00026 0.00030 -0.00062 -0.00032 -1.58185 D19 -1.04294 -0.00057 0.00002 -0.00164 -0.00162 -1.04456 D20 1.04744 -0.00057 0.00003 -0.00166 -0.00164 1.04581 D21 -3.13360 -0.00059 0.00003 -0.00185 -0.00182 -3.13543 D22 2.97250 0.00034 -0.00005 -0.00086 -0.00091 2.97159 D23 -1.22030 0.00034 -0.00005 -0.00089 -0.00093 -1.22123 D24 0.88184 0.00033 -0.00005 -0.00107 -0.00112 0.88072 D25 0.98494 0.00023 -0.00002 -0.00138 -0.00139 0.98355 D26 3.07533 0.00023 -0.00001 -0.00140 -0.00142 3.07391 D27 -1.10572 0.00021 -0.00002 -0.00159 -0.00160 -1.10732 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.002682 0.001800 NO RMS Displacement 0.000826 0.001200 YES Predicted change in Energy=-4.033113D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076909 -0.937143 0.022546 2 6 0 0.116841 0.038155 1.189388 3 6 0 1.584708 0.101039 1.636415 4 35 0 2.070019 -1.036952 3.205001 5 6 0 -0.903292 -0.172101 2.308680 6 1 0 -1.105039 -0.902431 -0.345023 7 1 0 0.585358 -0.692535 -0.811152 8 1 0 0.131416 -1.966724 0.328359 9 1 0 -1.914088 -0.030311 1.919381 10 1 0 -0.836113 -1.179258 2.722700 11 1 0 -0.754260 0.534512 3.127755 12 1 0 -0.064737 1.043763 0.784064 13 1 0 1.853903 1.095136 1.981788 14 1 0 2.270301 -0.206244 0.852214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533057 0.000000 3 C 2.538378 1.535715 0.000000 4 Br 3.840218 3.005571 1.997752 0.000000 5 C 2.548451 1.528951 2.591657 3.223653 0.000000 6 H 1.092412 2.175342 3.488236 4.764637 2.759751 7 H 1.092467 2.180729 2.760261 4.295617 3.495752 8 H 1.094056 2.182000 2.845824 3.591341 2.865827 9 H 2.792051 2.159224 3.512676 4.305723 1.092413 10 H 2.815287 2.177443 2.946107 2.949317 1.091004 11 H 3.502413 2.182305 2.807626 3.232958 1.091970 12 H 2.122273 1.099320 2.082282 3.840247 2.122723 13 H 3.420061 2.182313 1.086267 2.467540 3.052027 14 H 2.594601 2.193356 1.086017 2.503157 3.492013 6 7 8 9 10 6 H 0.000000 7 H 1.766006 0.000000 8 H 1.764932 1.768646 0.000000 9 H 2.557866 3.760529 3.234986 0.000000 10 H 3.091905 3.839998 2.699830 1.768454 0.000000 11 H 3.774658 4.337651 3.857101 1.767596 1.762889 12 H 2.478858 2.445827 3.051094 2.421297 3.048795 13 H 4.261415 3.550420 3.882754 3.932973 3.599722 14 H 3.648421 2.417085 2.819317 4.321910 3.754368 11 12 13 14 11 H 0.000000 12 H 2.495529 0.000000 13 H 2.903455 2.262379 0.000000 14 H 3.856783 2.649446 1.772827 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9922303 1.5443446 1.4081965 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 331.0801246275 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.08D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000373 0.000399 -0.000674 Rot= 1.000000 -0.000045 0.000082 0.000109 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) = -2732.04483920 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000791892 -0.003533319 0.003090958 2 6 0.001544271 0.003225831 -0.005595183 3 6 -0.001608732 0.003191640 0.004828725 4 35 0.000834616 -0.002866024 -0.002349914 5 6 -0.000001823 0.000003801 0.000006933 6 1 0.000002328 -0.000004910 0.000005671 7 1 -0.000000824 -0.000001670 0.000007402 8 1 0.000005201 -0.000007358 0.000004954 9 1 0.000005213 -0.000002095 -0.000000298 10 1 -0.000002288 -0.000002351 -0.000000367 11 1 0.000005531 -0.000002735 0.000001315 12 1 -0.000004070 0.000000457 0.000002851 13 1 0.000005258 0.000003130 -0.000005441 14 1 0.000007211 -0.000004396 0.000002394 ------------------------------------------------------------------- Cartesian Forces: Max 0.005595183 RMS 0.001671090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004746618 RMS 0.000977678 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 74 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.29D-07 DEPred=-4.03D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 4.85D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00276 0.00339 0.01337 0.03559 0.04113 Eigenvalues --- 0.04364 0.04573 0.04607 0.04718 0.04987 Eigenvalues --- 0.04997 0.10926 0.12051 0.12511 0.12953 Eigenvalues --- 0.13432 0.14471 0.14851 0.15189 0.17336 Eigenvalues --- 0.17995 0.19007 0.23531 0.27723 0.28697 Eigenvalues --- 0.31312 0.33416 0.33437 0.33649 0.33880 Eigenvalues --- 0.34083 0.34236 0.34307 0.34789 0.35216 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.58115716D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36064 -0.36064 Iteration 1 RMS(Cart)= 0.00029918 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89706 -0.00001 -0.00002 -0.00003 -0.00005 2.89701 R2 2.06436 -0.00000 -0.00006 0.00004 -0.00002 2.06435 R3 2.06446 -0.00001 0.00001 -0.00002 -0.00002 2.06444 R4 2.06747 0.00001 -0.00000 0.00003 0.00003 2.06749 R5 2.90208 0.00001 -0.00006 0.00011 0.00005 2.90213 R6 2.88930 0.00000 -0.00007 0.00008 0.00002 2.88932 R7 2.07741 0.00000 0.00005 -0.00005 -0.00000 2.07741 R8 3.77520 -0.00001 0.00007 -0.00014 -0.00007 3.77514 R9 2.05275 0.00000 -0.00004 0.00005 0.00001 2.05276 R10 2.05227 0.00000 0.00003 -0.00001 0.00002 2.05229 R11 2.06436 -0.00000 -0.00000 -0.00001 -0.00001 2.06435 R12 2.06170 0.00000 0.00004 -0.00004 0.00000 2.06170 R13 2.06352 0.00000 -0.00001 0.00000 -0.00001 2.06352 A1 1.93353 0.00000 -0.00016 0.00020 0.00004 1.93357 A2 1.94097 -0.00000 -0.00002 0.00001 -0.00000 1.94097 A3 1.94107 -0.00001 -0.00007 -0.00001 -0.00008 1.94099 A4 1.88247 0.00000 0.00013 -0.00006 0.00007 1.88254 A5 1.87881 0.00000 0.00012 -0.00013 -0.00001 1.87880 A6 1.88451 0.00000 0.00001 -0.00003 -0.00002 1.88448 A7 1.94808 0.00052 -0.00028 0.00019 -0.00009 1.94799 A8 1.96642 -0.00179 0.00012 -0.00009 0.00003 1.96645 A9 1.85505 0.00147 0.00004 0.00006 0.00009 1.85515 A10 2.01559 0.00014 0.00004 -0.00011 -0.00007 2.01552 A11 1.80056 0.00006 0.00015 -0.00008 0.00007 1.80063 A12 1.86033 -0.00010 -0.00005 0.00003 -0.00002 1.86031 A13 2.02353 -0.00002 -0.00031 0.00030 -0.00001 2.02352 A14 1.94646 0.00100 -0.00013 0.00020 0.00006 1.94652 A15 1.96235 -0.00097 0.00025 -0.00024 0.00002 1.96236 A16 1.78386 0.00175 0.00022 -0.00012 0.00010 1.78396 A17 1.82599 -0.00166 -0.00006 -0.00005 -0.00011 1.82588 A18 1.90930 0.00000 0.00004 -0.00010 -0.00006 1.90924 A19 1.91626 -0.00000 0.00008 -0.00010 -0.00002 1.91624 A20 1.94300 0.00000 0.00008 -0.00007 0.00001 1.94302 A21 1.94880 -0.00000 -0.00013 0.00011 -0.00002 1.94878 A22 1.88813 -0.00000 -0.00009 0.00007 -0.00002 1.88811 A23 1.88557 0.00000 0.00009 -0.00004 0.00004 1.88561 A24 1.88002 0.00000 -0.00003 0.00003 0.00000 1.88002 D1 -3.04959 -0.00069 -0.00019 -0.00034 -0.00053 -3.05012 D2 0.93254 0.00026 -0.00010 -0.00028 -0.00039 0.93215 D3 -1.09872 0.00042 -0.00013 -0.00031 -0.00044 -1.09916 D4 -0.95623 -0.00068 -0.00014 -0.00028 -0.00042 -0.95665 D5 3.02590 0.00026 -0.00005 -0.00022 -0.00027 3.02563 D6 0.99464 0.00043 -0.00008 -0.00025 -0.00032 0.99432 D7 1.14478 -0.00069 -0.00019 -0.00031 -0.00050 1.14428 D8 -1.15628 0.00026 -0.00010 -0.00025 -0.00036 -1.15663 D9 3.09565 0.00043 -0.00013 -0.00028 -0.00041 3.09524 D10 -1.69646 0.00475 -0.00000 0.00000 0.00000 -1.69646 D11 2.55518 0.00175 0.00002 -0.00019 -0.00017 2.55501 D12 0.40318 0.00171 -0.00011 -0.00003 -0.00015 0.40303 D13 0.57943 0.00280 -0.00006 -0.00004 -0.00010 0.57933 D14 -1.45212 -0.00020 -0.00003 -0.00023 -0.00027 -1.45239 D15 2.67906 -0.00024 -0.00017 -0.00008 -0.00025 2.67881 D16 2.60170 0.00278 -0.00000 -0.00010 -0.00011 2.60159 D17 0.57015 -0.00022 0.00002 -0.00030 -0.00028 0.56988 D18 -1.58185 -0.00025 -0.00012 -0.00014 -0.00025 -1.58210 D19 -1.04456 -0.00054 -0.00058 -0.00002 -0.00060 -1.04515 D20 1.04581 -0.00054 -0.00059 -0.00003 -0.00062 1.04518 D21 -3.13543 -0.00054 -0.00066 0.00003 -0.00063 -3.13605 D22 2.97159 0.00031 -0.00033 -0.00011 -0.00044 2.97115 D23 -1.22123 0.00031 -0.00034 -0.00013 -0.00046 -1.22169 D24 0.88072 0.00031 -0.00040 -0.00006 -0.00047 0.88025 D25 0.98355 0.00023 -0.00050 0.00002 -0.00048 0.98307 D26 3.07391 0.00023 -0.00051 0.00001 -0.00050 3.07341 D27 -1.10732 0.00023 -0.00058 0.00007 -0.00051 -1.10783 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001039 0.001800 YES RMS Displacement 0.000299 0.001200 YES Predicted change in Energy=-2.130361D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5331 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0924 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0925 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5357 -DE/DX = 0.0 ! ! R6 R(2,5) 1.529 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0993 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9978 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0863 -DE/DX = 0.0 ! ! R10 R(3,14) 1.086 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0924 -DE/DX = 0.0 ! ! R12 R(5,10) 1.091 -DE/DX = 0.0 ! ! R13 R(5,11) 1.092 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.7829 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.2096 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.2152 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.8575 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.6478 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9742 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.617 -DE/DX = 0.0005 ! ! A8 A(1,2,5) 112.6675 -DE/DX = -0.0018 ! ! A9 A(1,2,12) 106.2867 -DE/DX = 0.0015 ! ! A10 A(3,2,5) 115.4847 -DE/DX = 0.0001 ! ! A11 A(3,2,12) 103.1642 -DE/DX = 0.0001 ! ! A12 A(5,2,12) 106.589 -DE/DX = -0.0001 ! ! A13 A(2,3,4) 115.9397 -DE/DX = 0.0 ! ! A14 A(2,3,13) 111.524 -DE/DX = 0.001 ! ! A15 A(2,3,14) 112.4344 -DE/DX = -0.001 ! ! A16 A(4,3,13) 102.2078 -DE/DX = 0.0017 ! ! A17 A(4,3,14) 104.6215 -DE/DX = -0.0017 ! ! A18 A(13,3,14) 109.3949 -DE/DX = 0.0 ! ! A19 A(2,5,9) 109.7934 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.3259 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.6581 -DE/DX = 0.0 ! ! A22 A(9,5,10) 108.1817 -DE/DX = 0.0 ! ! A23 A(9,5,11) 108.0351 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.717 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -174.7287 -DE/DX = -0.0007 ! ! D2 D(6,1,2,5) 53.4306 -DE/DX = 0.0003 ! ! D3 D(6,1,2,12) -62.9519 -DE/DX = 0.0004 ! ! D4 D(7,1,2,3) -54.7879 -DE/DX = -0.0007 ! ! D5 D(7,1,2,5) 173.3713 -DE/DX = 0.0003 ! ! D6 D(7,1,2,12) 56.9889 -DE/DX = 0.0004 ! ! D7 D(8,1,2,3) 65.5909 -DE/DX = -0.0007 ! ! D8 D(8,1,2,5) -66.2498 -DE/DX = 0.0003 ! ! D9 D(8,1,2,12) 177.3677 -DE/DX = 0.0004 ! ! D10 D(1,2,3,4) -97.1999 -DE/DX = 0.0047 ! ! D11 D(1,2,3,13) 146.4011 -DE/DX = 0.0017 ! ! D12 D(1,2,3,14) 23.1003 -DE/DX = 0.0017 ! ! D13 D(5,2,3,4) 33.1987 -DE/DX = 0.0028 ! ! D14 D(5,2,3,13) -83.2004 -DE/DX = -0.0002 ! ! D15 D(5,2,3,14) 153.4989 -DE/DX = -0.0002 ! ! D16 D(12,2,3,4) 149.0665 -DE/DX = 0.0028 ! ! D17 D(12,2,3,13) 32.6675 -DE/DX = -0.0002 ! ! D18 D(12,2,3,14) -90.6333 -DE/DX = -0.0003 ! ! D19 D(1,2,5,9) -59.8486 -DE/DX = -0.0005 ! ! D20 D(1,2,5,10) 59.9202 -DE/DX = -0.0005 ! ! D21 D(1,2,5,11) -179.6468 -DE/DX = -0.0005 ! ! D22 D(3,2,5,9) 170.2596 -DE/DX = 0.0003 ! ! D23 D(3,2,5,10) -69.9715 -DE/DX = 0.0003 ! ! D24 D(3,2,5,11) 50.4615 -DE/DX = 0.0003 ! ! D25 D(12,2,5,9) 56.3533 -DE/DX = 0.0002 ! ! D26 D(12,2,5,10) 176.1222 -DE/DX = 0.0002 ! ! D27 D(12,2,5,11) -63.4449 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00777121 RMS(Int)= 0.00624192 Iteration 2 RMS(Cart)= 0.00006850 RMS(Int)= 0.00624170 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00624170 Iteration 1 RMS(Cart)= 0.00490899 RMS(Int)= 0.00394187 Iteration 2 RMS(Cart)= 0.00310073 RMS(Int)= 0.00437640 Iteration 3 RMS(Cart)= 0.00195819 RMS(Int)= 0.00501609 Iteration 4 RMS(Cart)= 0.00123650 RMS(Int)= 0.00551731 Iteration 5 RMS(Cart)= 0.00078073 RMS(Int)= 0.00586230 Iteration 6 RMS(Cart)= 0.00049293 RMS(Int)= 0.00608945 Iteration 7 RMS(Cart)= 0.00031122 RMS(Int)= 0.00623614 Iteration 8 RMS(Cart)= 0.00019649 RMS(Int)= 0.00632997 Iteration 9 RMS(Cart)= 0.00012405 RMS(Int)= 0.00638967 Iteration 10 RMS(Cart)= 0.00007832 RMS(Int)= 0.00642754 Iteration 11 RMS(Cart)= 0.00004944 RMS(Int)= 0.00645152 Iteration 12 RMS(Cart)= 0.00003122 RMS(Int)= 0.00646668 Iteration 13 RMS(Cart)= 0.00001971 RMS(Int)= 0.00647627 Iteration 14 RMS(Cart)= 0.00001244 RMS(Int)= 0.00648232 Iteration 15 RMS(Cart)= 0.00000785 RMS(Int)= 0.00648615 Iteration 16 RMS(Cart)= 0.00000496 RMS(Int)= 0.00648856 Iteration 17 RMS(Cart)= 0.00000313 RMS(Int)= 0.00649009 Iteration 18 RMS(Cart)= 0.00000198 RMS(Int)= 0.00649105 Iteration 19 RMS(Cart)= 0.00000125 RMS(Int)= 0.00649166 Iteration 20 RMS(Cart)= 0.00000079 RMS(Int)= 0.00649204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077957 -0.942126 0.036797 2 6 0 0.121538 0.051562 1.187027 3 6 0 1.586464 0.117088 1.643321 4 35 0 2.081672 -1.078093 3.165713 5 6 0 -0.906501 -0.169650 2.296957 6 1 0 -1.107534 -0.912268 -0.327114 7 1 0 0.581209 -0.711694 -0.803373 8 1 0 0.130586 -1.966888 0.358340 9 1 0 -1.914894 -0.032470 1.899860 10 1 0 -0.836534 -1.178101 2.707357 11 1 0 -0.768593 0.534437 3.120150 12 1 0 -0.062134 1.058891 0.786955 13 1 0 1.863964 1.106182 1.996430 14 1 0 2.266823 -0.187964 0.853694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533050 0.000000 3 C 2.544239 1.535743 0.000000 4 Br 3.804287 3.005569 1.997840 0.000000 5 C 2.528147 1.528968 2.593132 3.241787 0.000000 6 H 1.092406 2.175364 3.492823 4.732692 2.734528 7 H 1.092468 2.180722 2.771954 4.259023 3.481255 8 H 1.094082 2.181958 2.848457 3.532426 2.839691 9 H 2.769985 2.159224 3.513928 4.320677 1.092411 10 H 2.786218 2.177470 2.946286 2.955675 1.091007 11 H 3.487733 2.182307 2.810960 3.275109 1.091973 12 H 2.137067 1.099320 2.082842 3.849817 2.121880 13 H 3.436101 2.191668 1.086278 2.487102 3.064889 14 H 2.595011 2.184201 1.086028 2.484360 3.486163 6 7 8 9 10 6 H 0.000000 7 H 1.766042 0.000000 8 H 1.764940 1.768658 0.000000 9 H 2.526913 3.741570 3.209711 0.000000 10 H 3.058124 3.814807 2.659959 1.768441 0.000000 11 H 3.753860 4.332302 3.833111 1.767625 1.762896 12 H 2.493888 2.465361 3.062056 2.421229 3.048241 13 H 4.278177 3.576175 3.889948 3.947864 3.607777 14 H 3.647631 2.421045 2.823731 4.313399 3.747968 11 12 13 14 11 H 0.000000 12 H 2.493579 0.000000 13 H 2.918903 2.274845 0.000000 14 H 3.856480 2.642564 1.772838 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9524445 1.5480034 1.4193046 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 331.2553114997 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.05D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.012825 0.026958 -0.005477 Rot= 0.999972 -0.006045 -0.003572 0.002474 Ang= -0.85 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) = -2732.04541482 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001006724 -0.001644710 0.001369923 2 6 -0.000209917 0.001526065 -0.002853396 3 6 -0.001005870 -0.000445602 0.001477473 4 35 0.000066394 -0.001407387 -0.001458302 5 6 0.000380637 0.001447275 0.001695136 6 1 0.000106844 0.000119678 0.000108841 7 1 0.000005665 -0.000260604 -0.000335993 8 1 0.000067108 0.000312394 0.000246539 9 1 0.000076596 0.000028026 0.000058799 10 1 0.000115023 0.000008743 -0.000066665 11 1 -0.000202740 0.000028443 0.000324052 12 1 0.000004601 -0.000707001 -0.001278546 13 1 -0.000682225 -0.000436956 0.001312359 14 1 0.000271160 0.001431637 -0.000600219 ------------------------------------------------------------------- Cartesian Forces: Max 0.002853396 RMS 0.000929423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002093063 RMS 0.000744646 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 75 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00277 0.00339 0.01330 0.03560 0.04112 Eigenvalues --- 0.04365 0.04573 0.04610 0.04718 0.04980 Eigenvalues --- 0.04994 0.10940 0.12052 0.12515 0.12961 Eigenvalues --- 0.13445 0.14468 0.14842 0.15185 0.17328 Eigenvalues --- 0.17993 0.18988 0.23538 0.27724 0.28682 Eigenvalues --- 0.31300 0.33416 0.33436 0.33646 0.33881 Eigenvalues --- 0.34085 0.34234 0.34309 0.34792 0.35220 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.66016841D-04 EMin= 2.76520222D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02269839 RMS(Int)= 0.00043353 Iteration 2 RMS(Cart)= 0.00043191 RMS(Int)= 0.00007127 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00007127 Iteration 1 RMS(Cart)= 0.00000721 RMS(Int)= 0.00000579 Iteration 2 RMS(Cart)= 0.00000456 RMS(Int)= 0.00000643 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000737 Iteration 4 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000810 Iteration 5 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000861 Iteration 6 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89705 -0.00024 0.00000 -0.00077 -0.00077 2.89627 R2 2.06435 -0.00013 0.00000 -0.00006 -0.00006 2.06429 R3 2.06446 0.00021 0.00000 -0.00010 -0.00010 2.06437 R4 2.06752 -0.00021 0.00000 -0.00011 -0.00011 2.06740 R5 2.90213 -0.00111 0.00000 -0.00456 -0.00456 2.89757 R6 2.88933 0.00099 0.00000 -0.00011 -0.00011 2.88922 R7 2.07741 -0.00018 0.00000 0.00085 0.00085 2.07827 R8 3.77537 -0.00025 0.00000 -0.00005 -0.00005 3.77532 R9 2.05277 -0.00015 0.00000 0.00034 0.00034 2.05310 R10 2.05230 0.00020 0.00000 0.00018 0.00018 2.05247 R11 2.06436 -0.00009 0.00000 -0.00012 -0.00012 2.06424 R12 2.06171 -0.00003 0.00000 -0.00007 -0.00007 2.06163 R13 2.06353 0.00024 0.00000 0.00039 0.00039 2.06392 A1 1.93357 -0.00020 0.00000 0.00003 0.00003 1.93360 A2 1.94097 0.00067 0.00000 -0.00022 -0.00022 1.94075 A3 1.94099 -0.00058 0.00000 0.00000 0.00000 1.94100 A4 1.88253 -0.00014 0.00000 0.00037 0.00037 1.88290 A5 1.87880 0.00029 0.00000 -0.00013 -0.00013 1.87866 A6 1.88449 -0.00004 0.00000 -0.00003 -0.00003 1.88446 A7 1.95488 -0.00094 0.00000 -0.00318 -0.00329 1.95158 A8 1.94270 0.00151 0.00000 0.02578 0.02584 1.96853 A9 1.87459 0.00013 0.00000 -0.01890 -0.01897 1.85562 A10 2.01735 -0.00131 0.00000 -0.00592 -0.00601 2.01133 A11 1.80123 0.00100 0.00000 -0.00380 -0.00389 1.79734 A12 1.85920 -0.00031 0.00000 0.00202 0.00213 1.86133 A13 2.02342 -0.00091 0.00000 -0.00436 -0.00459 2.01883 A14 1.95963 0.00010 0.00000 -0.01277 -0.01290 1.94673 A15 1.94934 0.00004 0.00000 0.01312 0.01308 1.96242 A16 1.80667 0.00099 0.00000 -0.02061 -0.02091 1.78576 A17 1.80362 -0.00021 0.00000 0.02379 0.02367 1.82729 A18 1.90929 0.00003 0.00000 0.00149 0.00156 1.91085 A19 1.91624 -0.00001 0.00000 0.00117 0.00117 1.91740 A20 1.94302 -0.00027 0.00000 -0.00051 -0.00051 1.94251 A21 1.94878 0.00047 0.00000 -0.00058 -0.00058 1.94820 A22 1.88810 0.00009 0.00000 -0.00003 -0.00003 1.88807 A23 1.88561 -0.00018 0.00000 -0.00009 -0.00009 1.88552 A24 1.88002 -0.00010 0.00000 0.00004 0.00004 1.88006 D1 -3.05926 -0.00079 0.00000 0.00751 0.00751 -3.05174 D2 0.93549 0.00053 0.00000 -0.00413 -0.00422 0.93127 D3 -1.09338 -0.00000 0.00000 -0.00939 -0.00930 -1.10268 D4 -0.96579 -0.00065 0.00000 0.00784 0.00785 -0.95794 D5 3.02896 0.00066 0.00000 -0.00380 -0.00389 3.02507 D6 1.00009 0.00013 0.00000 -0.00905 -0.00896 0.99112 D7 1.13515 -0.00064 0.00000 0.00765 0.00766 1.14281 D8 -1.15329 0.00068 0.00000 -0.00398 -0.00408 -1.15737 D9 3.10102 0.00015 0.00000 -0.00924 -0.00915 3.09187 D10 -1.63363 0.00201 0.00000 0.00000 0.00001 -1.63362 D11 2.57804 0.00127 0.00000 0.04059 0.04050 2.61855 D12 0.42591 0.00112 0.00000 0.03828 0.03834 0.46425 D13 0.61623 0.00209 0.00000 0.02855 0.02851 0.64474 D14 -1.45528 0.00136 0.00000 0.06914 0.06900 -1.38628 D15 2.67577 0.00121 0.00000 0.06683 0.06684 2.74261 D16 2.63844 0.00172 0.00000 0.02564 0.02567 2.66410 D17 0.56693 0.00098 0.00000 0.06622 0.06616 0.63309 D18 -1.58521 0.00083 0.00000 0.06392 0.06400 -1.52121 D19 -1.05219 -0.00058 0.00000 0.00322 0.00321 -1.04898 D20 1.03814 -0.00066 0.00000 0.00362 0.00361 1.04175 D21 3.14009 -0.00065 0.00000 0.00293 0.00292 -3.14017 D22 2.97518 0.00052 0.00000 -0.01111 -0.01114 2.96404 D23 -1.21767 0.00045 0.00000 -0.01071 -0.01074 -1.22841 D24 0.88428 0.00045 0.00000 -0.01140 -0.01143 0.87285 D25 0.98610 0.00020 0.00000 -0.00457 -0.00453 0.98157 D26 3.07643 0.00012 0.00000 -0.00417 -0.00413 3.07230 D27 -1.10481 0.00013 0.00000 -0.00486 -0.00482 -1.10962 Item Value Threshold Converged? Maximum Force 0.002266 0.000450 NO RMS Force 0.000625 0.000300 NO Maximum Displacement 0.076828 0.001800 NO RMS Displacement 0.022730 0.001200 NO Predicted change in Energy=-2.382759D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073719 -0.949711 0.029020 2 6 0 0.117215 0.037706 1.185542 3 6 0 1.580411 0.108873 1.638410 4 35 0 2.077707 -1.097261 3.151421 5 6 0 -0.903458 -0.158968 2.306753 6 1 0 -1.101474 -0.920550 -0.339964 7 1 0 0.589380 -0.712795 -0.806170 8 1 0 0.135787 -1.975683 0.345840 9 1 0 -1.914219 -0.017325 1.917488 10 1 0 -0.839120 -1.162593 2.729613 11 1 0 -0.751077 0.554567 3.119465 12 1 0 -0.061476 1.039750 0.769040 13 1 0 1.828511 1.090206 2.033150 14 1 0 2.273642 -0.147308 0.842506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532642 0.000000 3 C 2.539072 1.533329 0.000000 4 Br 3.794706 2.999392 1.997815 0.000000 5 C 2.549865 1.528911 2.586122 3.237468 0.000000 6 H 1.092374 2.175001 3.488006 4.725271 2.761219 7 H 1.092415 2.180163 2.762835 4.245640 3.496510 8 H 1.094023 2.181555 2.846586 3.523345 2.868042 9 H 2.796980 2.159976 3.508026 4.315590 1.092349 10 H 2.815024 2.177028 2.943040 2.947892 1.090969 11 H 3.503216 2.182003 2.797857 3.275908 1.092178 12 H 2.122672 1.099771 2.078011 3.849501 2.123775 13 H 3.434571 2.180534 1.086456 2.469340 3.016447 14 H 2.610693 2.191365 1.086122 2.504374 3.498303 6 7 8 9 10 6 H 0.000000 7 H 1.766210 0.000000 8 H 1.764780 1.768547 0.000000 9 H 2.563681 3.764306 3.241570 0.000000 10 H 3.090262 3.839882 2.700729 1.768339 0.000000 11 H 3.777089 4.337470 3.857680 1.767684 1.763059 12 H 2.480779 2.444651 3.051368 2.422601 3.049409 13 H 4.273128 3.584411 3.887416 3.904873 3.560397 14 H 3.658900 2.423768 2.856581 4.325582 3.779056 11 12 13 14 11 H 0.000000 12 H 2.497089 0.000000 13 H 2.849784 2.274329 0.000000 14 H 3.850467 2.620550 1.774039 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9087214 1.5559141 1.4237366 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 331.4702530781 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.21D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.007563 0.000440 -0.005979 Rot= 0.999996 -0.001461 -0.001021 0.002050 Ang= -0.31 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04565011 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000778137 -0.003606578 0.003153470 2 6 0.001655071 0.003395054 -0.005590308 3 6 -0.001740535 0.002895452 0.004949375 4 35 0.000884730 -0.002739290 -0.002425708 5 6 0.000031091 -0.000017339 -0.000012148 6 1 0.000000644 0.000026512 -0.000002480 7 1 0.000010742 0.000007183 -0.000023913 8 1 -0.000006310 0.000032438 -0.000007723 9 1 -0.000015809 -0.000005552 0.000011717 10 1 -0.000004516 -0.000012482 0.000008704 11 1 0.000000032 0.000005420 -0.000011910 12 1 -0.000014984 -0.000002174 -0.000029443 13 1 -0.000019992 -0.000013179 -0.000016708 14 1 -0.000002026 0.000034535 -0.000002925 ------------------------------------------------------------------- Cartesian Forces: Max 0.005590308 RMS 0.001684399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004710723 RMS 0.000971154 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 75 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.35D-04 DEPred=-2.38D-04 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 1.0163D+00 4.8094D-01 Trust test= 9.87D-01 RLast= 1.60D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00277 0.00339 0.01369 0.03552 0.04112 Eigenvalues --- 0.04367 0.04573 0.04605 0.04718 0.04985 Eigenvalues --- 0.04998 0.10928 0.12050 0.12510 0.12943 Eigenvalues --- 0.13432 0.14463 0.14849 0.15187 0.17377 Eigenvalues --- 0.17974 0.18982 0.23530 0.27644 0.28698 Eigenvalues --- 0.31271 0.33418 0.33427 0.33642 0.33879 Eigenvalues --- 0.34084 0.34231 0.34305 0.34789 0.35207 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.83097739D-07 EMin= 2.76759614D-03 Quartic linear search produced a step of 0.00918. Iteration 1 RMS(Cart)= 0.00059137 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000067 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89627 0.00002 -0.00001 0.00022 0.00022 2.89649 R2 2.06429 0.00000 -0.00000 0.00001 0.00001 2.06430 R3 2.06437 0.00003 -0.00000 0.00007 0.00007 2.06443 R4 2.06740 -0.00003 -0.00000 -0.00011 -0.00011 2.06729 R5 2.89757 -0.00009 -0.00004 -0.00032 -0.00036 2.89721 R6 2.88922 -0.00001 -0.00000 -0.00005 -0.00005 2.88917 R7 2.07827 0.00001 0.00001 0.00002 0.00002 2.07829 R8 3.77532 0.00004 -0.00000 0.00025 0.00025 3.77557 R9 2.05310 -0.00002 0.00000 -0.00004 -0.00004 2.05306 R10 2.05247 -0.00001 0.00000 -0.00004 -0.00004 2.05244 R11 2.06424 0.00001 -0.00000 0.00003 0.00003 2.06427 R12 2.06163 0.00001 -0.00000 0.00003 0.00003 2.06166 R13 2.06392 -0.00001 0.00000 -0.00001 -0.00001 2.06391 A1 1.93360 -0.00003 0.00000 -0.00019 -0.00019 1.93341 A2 1.94075 0.00001 -0.00000 -0.00002 -0.00003 1.94072 A3 1.94100 0.00000 0.00000 0.00006 0.00006 1.94106 A4 1.88290 0.00000 0.00000 -0.00011 -0.00011 1.88279 A5 1.87866 0.00002 -0.00000 0.00017 0.00017 1.87884 A6 1.88446 0.00000 -0.00000 0.00009 0.00009 1.88455 A7 1.95158 0.00050 -0.00003 -0.00012 -0.00016 1.95143 A8 1.96853 -0.00177 0.00024 -0.00025 -0.00001 1.96852 A9 1.85562 0.00146 -0.00017 -0.00011 -0.00028 1.85534 A10 2.01133 0.00014 -0.00006 0.00003 -0.00002 2.01131 A11 1.79734 0.00007 -0.00004 0.00031 0.00028 1.79762 A12 1.86133 -0.00009 0.00002 0.00021 0.00023 1.86156 A13 2.01883 -0.00006 -0.00004 -0.00002 -0.00007 2.01876 A14 1.94673 0.00096 -0.00012 -0.00012 -0.00024 1.94649 A15 1.96242 -0.00096 0.00012 0.00010 0.00022 1.96264 A16 1.78576 0.00177 -0.00019 0.00003 -0.00016 1.78559 A17 1.82729 -0.00162 0.00022 0.00015 0.00037 1.82766 A18 1.91085 0.00001 0.00001 -0.00013 -0.00012 1.91073 A19 1.91740 0.00002 0.00001 0.00019 0.00020 1.91761 A20 1.94251 0.00001 -0.00000 0.00005 0.00004 1.94255 A21 1.94820 -0.00002 -0.00001 -0.00013 -0.00014 1.94807 A22 1.88807 -0.00001 -0.00000 -0.00008 -0.00008 1.88800 A23 1.88552 -0.00001 -0.00000 -0.00007 -0.00007 1.88545 A24 1.88006 0.00000 0.00000 0.00003 0.00003 1.88009 D1 -3.05174 -0.00068 0.00007 0.00105 0.00112 -3.05062 D2 0.93127 0.00027 -0.00004 0.00135 0.00131 0.93257 D3 -1.10268 0.00044 -0.00009 0.00130 0.00121 -1.10147 D4 -0.95794 -0.00070 0.00007 0.00077 0.00084 -0.95709 D5 3.02507 0.00026 -0.00004 0.00107 0.00103 3.02610 D6 0.99112 0.00042 -0.00008 0.00102 0.00094 0.99206 D7 1.14281 -0.00069 0.00007 0.00092 0.00099 1.14379 D8 -1.15737 0.00027 -0.00004 0.00121 0.00117 -1.15619 D9 3.09187 0.00043 -0.00008 0.00116 0.00108 3.09295 D10 -1.63362 0.00471 0.00000 0.00000 -0.00000 -1.63363 D11 2.61855 0.00175 0.00037 0.00006 0.00043 2.61898 D12 0.46425 0.00172 0.00035 0.00026 0.00061 0.46486 D13 0.64474 0.00276 0.00026 -0.00045 -0.00019 0.64454 D14 -1.38628 -0.00020 0.00063 -0.00039 0.00024 -1.38604 D15 2.74261 -0.00022 0.00061 -0.00020 0.00042 2.74303 D16 2.66410 0.00277 0.00024 0.00001 0.00025 2.66435 D17 0.63309 -0.00020 0.00061 0.00007 0.00068 0.63377 D18 -1.52121 -0.00022 0.00059 0.00027 0.00086 -1.52036 D19 -1.04898 -0.00054 0.00003 0.00063 0.00066 -1.04832 D20 1.04175 -0.00053 0.00003 0.00070 0.00073 1.04248 D21 -3.14017 -0.00053 0.00003 0.00068 0.00070 -3.13947 D22 2.96404 0.00032 -0.00010 0.00103 0.00092 2.96497 D23 -1.22841 0.00032 -0.00010 0.00109 0.00099 -1.22742 D24 0.87285 0.00032 -0.00010 0.00107 0.00097 0.87381 D25 0.98157 0.00022 -0.00004 0.00049 0.00045 0.98202 D26 3.07230 0.00022 -0.00004 0.00055 0.00052 3.07282 D27 -1.10962 0.00022 -0.00004 0.00054 0.00049 -1.10913 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001869 0.001800 NO RMS Displacement 0.000591 0.001200 YES Predicted change in Energy=-9.335417D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073699 -0.949719 0.028992 2 6 0 0.117237 0.037795 1.185585 3 6 0 1.580303 0.108784 1.638260 4 35 0 2.077506 -1.097541 3.151325 5 6 0 -0.903291 -0.159027 2.306865 6 1 0 -1.101205 -0.919593 -0.340623 7 1 0 0.590057 -0.713309 -0.805865 8 1 0 0.134798 -1.975770 0.346017 9 1 0 -1.914239 -0.018219 1.917739 10 1 0 -0.838316 -1.162412 2.730239 11 1 0 -0.751260 0.555038 3.119174 12 1 0 -0.061589 1.039710 0.768797 13 1 0 1.828186 1.090014 2.033330 14 1 0 2.273621 -0.146845 0.842280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532758 0.000000 3 C 2.538877 1.533140 0.000000 4 Br 3.794535 2.999296 1.997948 0.000000 5 C 2.549926 1.528884 2.585922 3.237139 0.000000 6 H 1.092378 2.174971 3.487695 4.725417 2.761670 7 H 1.092450 2.180272 2.762277 4.244937 3.496628 8 H 1.093964 2.181656 2.846882 3.523514 2.867596 9 H 2.796899 2.160111 3.508000 4.315171 1.092366 10 H 2.815423 2.177046 2.942460 2.946784 1.090984 11 H 3.503228 2.181878 2.797934 3.276274 1.092175 12 H 2.122566 1.099784 2.078076 3.849677 2.123932 13 H 3.434392 2.180180 1.086434 2.469306 3.015940 14 H 2.610739 2.191334 1.086104 2.504789 3.498275 6 7 8 9 10 6 H 0.000000 7 H 1.766174 0.000000 8 H 1.764847 1.768587 0.000000 9 H 2.563923 3.764660 3.240504 0.000000 10 H 3.091643 3.840048 2.700558 1.768317 0.000000 11 H 3.777193 4.337484 3.857523 1.767650 1.763089 12 H 2.480017 2.444847 3.051300 2.423138 3.049574 13 H 4.272646 3.584127 3.887624 3.904778 3.559401 14 H 3.658668 2.423150 2.857587 4.325660 3.778877 11 12 13 14 11 H 0.000000 12 H 2.496963 0.000000 13 H 2.849351 2.274384 0.000000 14 H 3.850557 2.620405 1.773932 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9084839 1.5560691 1.4238752 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 331.4760428117 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.21D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000050 0.000102 -0.000043 Rot= 1.000000 -0.000027 0.000004 0.000035 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04565020 A.U. after 6 cycles NFock= 6 Conv=0.51D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000802259 -0.003530082 0.003150464 2 6 0.001597254 0.003289650 -0.005702788 3 6 -0.001701152 0.002958230 0.005033388 4 35 0.000897260 -0.002726100 -0.002469168 5 6 0.000005813 -0.000005797 -0.000003950 6 1 0.000000474 0.000004101 -0.000000187 7 1 0.000002761 0.000000902 -0.000003241 8 1 -0.000000308 0.000002955 -0.000002815 9 1 -0.000000122 0.000000952 -0.000000075 10 1 -0.000000429 0.000001153 -0.000000594 11 1 -0.000002018 0.000001263 0.000000797 12 1 -0.000003155 0.000002796 0.000003137 13 1 0.000002242 0.000001877 -0.000005224 14 1 0.000003640 -0.000001901 0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.005702788 RMS 0.001691992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004737179 RMS 0.000976408 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 75 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.49D-08 DEPred=-9.34D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.31D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00265 0.00337 0.01352 0.03679 0.04129 Eigenvalues --- 0.04340 0.04578 0.04624 0.04718 0.04942 Eigenvalues --- 0.05013 0.10899 0.12028 0.12508 0.12973 Eigenvalues --- 0.13440 0.14487 0.14868 0.15140 0.17444 Eigenvalues --- 0.17982 0.18884 0.23565 0.28010 0.28722 Eigenvalues --- 0.31413 0.33329 0.33428 0.33617 0.33880 Eigenvalues --- 0.34073 0.34205 0.34325 0.34918 0.35204 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.25022064D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12593 -0.12593 Iteration 1 RMS(Cart)= 0.00010584 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89649 -0.00000 0.00003 -0.00004 -0.00001 2.89648 R2 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 R3 2.06443 0.00000 0.00001 0.00001 0.00001 2.06445 R4 2.06729 -0.00000 -0.00001 0.00000 -0.00001 2.06728 R5 2.89721 0.00000 -0.00004 0.00006 0.00002 2.89723 R6 2.88917 -0.00001 -0.00001 -0.00001 -0.00001 2.88916 R7 2.07829 0.00000 0.00000 -0.00000 0.00000 2.07829 R8 3.77557 -0.00000 0.00003 -0.00004 -0.00001 3.77556 R9 2.05306 0.00000 -0.00001 0.00001 0.00000 2.05306 R10 2.05244 0.00000 -0.00000 0.00001 0.00001 2.05245 R11 2.06427 0.00000 0.00000 -0.00000 0.00000 2.06427 R12 2.06166 -0.00000 0.00000 -0.00001 -0.00001 2.06166 R13 2.06391 0.00000 -0.00000 0.00001 0.00000 2.06392 A1 1.93341 -0.00000 -0.00002 -0.00001 -0.00003 1.93338 A2 1.94072 0.00000 -0.00000 0.00001 0.00000 1.94073 A3 1.94106 0.00000 0.00001 0.00002 0.00002 1.94108 A4 1.88279 0.00000 -0.00001 -0.00000 -0.00002 1.88278 A5 1.87884 0.00000 0.00002 0.00000 0.00002 1.87886 A6 1.88455 -0.00000 0.00001 -0.00002 -0.00000 1.88455 A7 1.95143 0.00053 -0.00002 0.00003 0.00001 1.95143 A8 1.96852 -0.00180 -0.00000 -0.00003 -0.00003 1.96849 A9 1.85534 0.00147 -0.00004 0.00007 0.00003 1.85537 A10 2.01131 0.00015 -0.00000 0.00001 0.00001 2.01132 A11 1.79762 0.00005 0.00003 -0.00002 0.00001 1.79763 A12 1.86156 -0.00010 0.00003 -0.00005 -0.00003 1.86153 A13 2.01876 -0.00002 -0.00001 0.00002 0.00001 2.01877 A14 1.94649 0.00099 -0.00003 0.00006 0.00003 1.94652 A15 1.96264 -0.00097 0.00003 -0.00004 -0.00001 1.96262 A16 1.78559 0.00175 -0.00002 0.00009 0.00006 1.78566 A17 1.82766 -0.00166 0.00005 -0.00010 -0.00006 1.82760 A18 1.91073 0.00001 -0.00001 -0.00002 -0.00003 1.91070 A19 1.91761 -0.00000 0.00003 -0.00004 -0.00001 1.91759 A20 1.94255 0.00000 0.00001 0.00001 0.00002 1.94257 A21 1.94807 0.00000 -0.00002 0.00003 0.00001 1.94808 A22 1.88800 0.00000 -0.00001 0.00001 0.00000 1.88800 A23 1.88545 -0.00000 -0.00001 -0.00002 -0.00002 1.88543 A24 1.88009 -0.00000 0.00000 0.00000 0.00001 1.88010 D1 -3.05062 -0.00068 0.00014 0.00011 0.00025 -3.05037 D2 0.93257 0.00026 0.00016 0.00010 0.00026 0.93284 D3 -1.10147 0.00043 0.00015 0.00013 0.00029 -1.10118 D4 -0.95709 -0.00069 0.00011 0.00011 0.00021 -0.95688 D5 3.02610 0.00026 0.00013 0.00009 0.00022 3.02633 D6 0.99206 0.00043 0.00012 0.00013 0.00025 0.99231 D7 1.14379 -0.00068 0.00012 0.00010 0.00023 1.14402 D8 -1.15619 0.00026 0.00015 0.00009 0.00023 -1.15596 D9 3.09295 0.00043 0.00014 0.00013 0.00026 3.09321 D10 -1.63363 0.00474 -0.00000 0.00000 0.00000 -1.63362 D11 2.61898 0.00175 0.00005 -0.00016 -0.00011 2.61887 D12 0.46486 0.00172 0.00008 -0.00015 -0.00008 0.46478 D13 0.64454 0.00279 -0.00002 0.00000 -0.00003 0.64452 D14 -1.38604 -0.00020 0.00003 -0.00017 -0.00014 -1.38617 D15 2.74303 -0.00023 0.00005 -0.00015 -0.00010 2.74293 D16 2.66435 0.00278 0.00003 -0.00007 -0.00004 2.66430 D17 0.63377 -0.00021 0.00009 -0.00024 -0.00016 0.63361 D18 -1.52036 -0.00025 0.00011 -0.00023 -0.00012 -1.52048 D19 -1.04832 -0.00053 0.00008 -0.00004 0.00004 -1.04828 D20 1.04248 -0.00053 0.00009 -0.00005 0.00004 1.04252 D21 -3.13947 -0.00053 0.00009 -0.00002 0.00007 -3.13940 D22 2.96497 0.00030 0.00012 -0.00006 0.00005 2.96502 D23 -1.22742 0.00030 0.00012 -0.00007 0.00005 -1.22737 D24 0.87381 0.00031 0.00012 -0.00004 0.00008 0.87390 D25 0.98202 0.00023 0.00006 -0.00001 0.00005 0.98207 D26 3.07282 0.00023 0.00007 -0.00001 0.00005 3.07287 D27 -1.10913 0.00023 0.00006 0.00002 0.00008 -1.10905 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000417 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-1.260636D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5328 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0924 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0925 -DE/DX = 0.0 ! ! R4 R(1,8) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5331 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5289 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0998 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9979 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0864 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0861 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0924 -DE/DX = 0.0 ! ! R12 R(5,10) 1.091 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0922 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.7765 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.1952 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.2145 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.8761 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.6493 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9769 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.8086 -DE/DX = 0.0005 ! ! A8 A(1,2,5) 112.7878 -DE/DX = -0.0018 ! ! A9 A(1,2,12) 106.3031 -DE/DX = 0.0015 ! ! A10 A(3,2,5) 115.2398 -DE/DX = 0.0001 ! ! A11 A(3,2,12) 102.9959 -DE/DX = 0.0 ! ! A12 A(5,2,12) 106.6594 -DE/DX = -0.0001 ! ! A13 A(2,3,4) 115.6663 -DE/DX = 0.0 ! ! A14 A(2,3,13) 111.5259 -DE/DX = 0.001 ! ! A15 A(2,3,14) 112.4508 -DE/DX = -0.001 ! ! A16 A(4,3,13) 102.3069 -DE/DX = 0.0018 ! ! A17 A(4,3,14) 104.7171 -DE/DX = -0.0017 ! ! A18 A(13,3,14) 109.4769 -DE/DX = 0.0 ! ! A19 A(2,5,9) 109.8708 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.3 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.616 -DE/DX = 0.0 ! ! A22 A(9,5,10) 108.1742 -DE/DX = 0.0 ! ! A23 A(9,5,11) 108.0285 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.7214 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -174.7879 -DE/DX = -0.0007 ! ! D2 D(6,1,2,5) 53.4326 -DE/DX = 0.0003 ! ! D3 D(6,1,2,12) -63.1094 -DE/DX = 0.0004 ! ! D4 D(7,1,2,3) -54.8375 -DE/DX = -0.0007 ! ! D5 D(7,1,2,5) 173.383 -DE/DX = 0.0003 ! ! D6 D(7,1,2,12) 56.8411 -DE/DX = 0.0004 ! ! D7 D(8,1,2,3) 65.5345 -DE/DX = -0.0007 ! ! D8 D(8,1,2,5) -66.245 -DE/DX = 0.0003 ! ! D9 D(8,1,2,12) 177.213 -DE/DX = 0.0004 ! ! D10 D(1,2,3,4) -93.5998 -DE/DX = 0.0047 ! ! D11 D(1,2,3,13) 150.0565 -DE/DX = 0.0017 ! ! D12 D(1,2,3,14) 26.6344 -DE/DX = 0.0017 ! ! D13 D(5,2,3,4) 36.9297 -DE/DX = 0.0028 ! ! D14 D(5,2,3,13) -79.414 -DE/DX = -0.0002 ! ! D15 D(5,2,3,14) 157.1639 -DE/DX = -0.0002 ! ! D16 D(12,2,3,4) 152.6558 -DE/DX = 0.0028 ! ! D17 D(12,2,3,13) 36.3121 -DE/DX = -0.0002 ! ! D18 D(12,2,3,14) -87.11 -DE/DX = -0.0002 ! ! D19 D(1,2,5,9) -60.0641 -DE/DX = -0.0005 ! ! D20 D(1,2,5,10) 59.7297 -DE/DX = -0.0005 ! ! D21 D(1,2,5,11) -179.8783 -DE/DX = -0.0005 ! ! D22 D(3,2,5,9) 169.88 -DE/DX = 0.0003 ! ! D23 D(3,2,5,10) -70.3262 -DE/DX = 0.0003 ! ! D24 D(3,2,5,11) 50.0657 -DE/DX = 0.0003 ! ! D25 D(12,2,5,9) 56.2658 -DE/DX = 0.0002 ! ! D26 D(12,2,5,10) 176.0596 -DE/DX = 0.0002 ! ! D27 D(12,2,5,11) -63.5484 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00777964 RMS(Int)= 0.00624446 Iteration 2 RMS(Cart)= 0.00006848 RMS(Int)= 0.00624424 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00624424 Iteration 1 RMS(Cart)= 0.00491813 RMS(Int)= 0.00394669 Iteration 2 RMS(Cart)= 0.00310897 RMS(Int)= 0.00438151 Iteration 3 RMS(Cart)= 0.00196496 RMS(Int)= 0.00502227 Iteration 4 RMS(Cart)= 0.00124178 RMS(Int)= 0.00552482 Iteration 5 RMS(Cart)= 0.00078470 RMS(Int)= 0.00587104 Iteration 6 RMS(Cart)= 0.00049584 RMS(Int)= 0.00609920 Iteration 7 RMS(Cart)= 0.00031331 RMS(Int)= 0.00624667 Iteration 8 RMS(Cart)= 0.00019797 RMS(Int)= 0.00634108 Iteration 9 RMS(Cart)= 0.00012509 RMS(Int)= 0.00640120 Iteration 10 RMS(Cart)= 0.00007904 RMS(Int)= 0.00643937 Iteration 11 RMS(Cart)= 0.00004994 RMS(Int)= 0.00646355 Iteration 12 RMS(Cart)= 0.00003155 RMS(Int)= 0.00647886 Iteration 13 RMS(Cart)= 0.00001994 RMS(Int)= 0.00648854 Iteration 14 RMS(Cart)= 0.00001260 RMS(Int)= 0.00649467 Iteration 15 RMS(Cart)= 0.00000796 RMS(Int)= 0.00649854 Iteration 16 RMS(Cart)= 0.00000503 RMS(Int)= 0.00650099 Iteration 17 RMS(Cart)= 0.00000318 RMS(Int)= 0.00650253 Iteration 18 RMS(Cart)= 0.00000201 RMS(Int)= 0.00650351 Iteration 19 RMS(Cart)= 0.00000127 RMS(Int)= 0.00650413 Iteration 20 RMS(Cart)= 0.00000080 RMS(Int)= 0.00650452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074779 -0.954568 0.043415 2 6 0 0.122061 0.050915 1.183432 3 6 0 1.582037 0.124199 1.645661 4 35 0 2.090434 -1.136859 3.109743 5 6 0 -0.906767 -0.156774 2.295127 6 1 0 -1.103484 -0.928232 -0.323142 7 1 0 0.586573 -0.732858 -0.797385 8 1 0 0.132774 -1.975857 0.376066 9 1 0 -1.915221 -0.020867 1.897855 10 1 0 -0.839030 -1.161370 2.715176 11 1 0 -0.766298 0.555077 3.111461 12 1 0 -0.058464 1.054718 0.771944 13 1 0 1.838052 1.100236 2.048354 14 1 0 2.270220 -0.128853 0.844408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532768 0.000000 3 C 2.544792 1.533152 0.000000 4 Br 3.758156 2.999329 1.998067 0.000000 5 C 2.529601 1.528885 2.587450 3.256898 0.000000 6 H 1.092379 2.174961 3.492252 4.693542 2.736636 7 H 1.092468 2.180299 2.773800 4.206003 3.482178 8 H 1.093968 2.181687 2.849995 3.465449 2.841215 9 H 2.774522 2.160110 3.509339 4.331210 1.092371 10 H 2.786602 2.177056 2.942468 2.956018 1.090982 11 H 3.488572 2.181894 2.801590 3.320177 1.092184 12 H 2.137347 1.099787 2.078579 3.858248 2.123068 13 H 3.449771 2.189473 1.086441 2.488942 3.029027 14 H 2.611975 2.182163 1.086110 2.485989 3.492651 6 7 8 9 10 6 H 0.000000 7 H 1.766174 0.000000 8 H 1.764864 1.768606 0.000000 9 H 2.532796 3.745694 3.214360 0.000000 10 H 3.058703 3.814977 2.660681 1.768318 0.000000 11 H 3.756381 4.332219 3.833581 1.767647 1.763100 12 H 2.494669 2.464608 3.062299 2.423243 3.049013 13 H 4.288510 3.608970 3.894467 3.920023 3.567391 14 H 3.658423 2.427957 2.863467 4.317328 3.772704 11 12 13 14 11 H 0.000000 12 H 2.494797 0.000000 13 H 2.865316 2.286498 0.000000 14 H 3.850679 2.613208 1.773954 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8741602 1.5591707 1.4346723 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 331.6424611392 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.16D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.013915 0.027092 -0.005577 Rot= 0.999972 -0.006073 -0.003838 0.002218 Ang= -0.86 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) = -2732.04622242 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001007683 -0.001625095 0.001395997 2 6 -0.000235005 0.001588331 -0.002895737 3 6 -0.000991201 -0.000552230 0.001523634 4 35 0.000091954 -0.001297678 -0.001494077 5 6 0.000386891 0.001443908 0.001671285 6 1 0.000106087 0.000135886 0.000108182 7 1 0.000010585 -0.000266945 -0.000339036 8 1 0.000067411 0.000325682 0.000239793 9 1 0.000072717 0.000019793 0.000057364 10 1 0.000117941 -0.000007476 -0.000057739 11 1 -0.000210632 0.000030990 0.000310927 12 1 -0.000000946 -0.000723284 -0.001259323 13 1 -0.000669581 -0.000518053 0.001270746 14 1 0.000246096 0.001446171 -0.000532016 ------------------------------------------------------------------- Cartesian Forces: Max 0.002895737 RMS 0.000933114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002042116 RMS 0.000736045 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 76 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00265 0.00337 0.01345 0.03681 0.04129 Eigenvalues --- 0.04341 0.04578 0.04627 0.04717 0.04941 Eigenvalues --- 0.05005 0.10912 0.12028 0.12511 0.12982 Eigenvalues --- 0.13453 0.14483 0.14857 0.15139 0.17438 Eigenvalues --- 0.17979 0.18870 0.23570 0.28010 0.28710 Eigenvalues --- 0.31406 0.33328 0.33427 0.33616 0.33880 Eigenvalues --- 0.34074 0.34203 0.34326 0.34921 0.35210 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.45092815D-04 EMin= 2.64906744D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02216829 RMS(Int)= 0.00041038 Iteration 2 RMS(Cart)= 0.00040957 RMS(Int)= 0.00006743 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00006743 Iteration 1 RMS(Cart)= 0.00000689 RMS(Int)= 0.00000552 Iteration 2 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000613 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000703 Iteration 4 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000773 Iteration 5 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000822 Iteration 6 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89651 -0.00026 0.00000 -0.00094 -0.00094 2.89557 R2 2.06430 -0.00013 0.00000 -0.00006 -0.00006 2.06424 R3 2.06447 0.00021 0.00000 0.00025 0.00025 2.06472 R4 2.06730 -0.00022 0.00000 -0.00047 -0.00047 2.06683 R5 2.89724 -0.00107 0.00000 -0.00420 -0.00420 2.89304 R6 2.88917 0.00099 0.00000 -0.00045 -0.00045 2.88872 R7 2.07830 -0.00019 0.00000 0.00091 0.00091 2.07921 R8 3.77580 -0.00025 0.00000 -0.00003 -0.00003 3.77577 R9 2.05308 -0.00015 0.00000 0.00029 0.00029 2.05337 R10 2.05245 0.00021 0.00000 0.00033 0.00033 2.05278 R11 2.06428 -0.00009 0.00000 -0.00003 -0.00003 2.06426 R12 2.06166 -0.00001 0.00000 -0.00012 -0.00012 2.06154 R13 2.06393 0.00023 0.00000 0.00047 0.00047 2.06439 A1 1.93339 -0.00022 0.00000 -0.00084 -0.00084 1.93255 A2 1.94073 0.00068 0.00000 -0.00008 -0.00008 1.94065 A3 1.94108 -0.00058 0.00000 0.00056 0.00056 1.94164 A4 1.88277 -0.00014 0.00000 -0.00008 -0.00008 1.88269 A5 1.87885 0.00030 0.00000 0.00056 0.00056 1.87942 A6 1.88455 -0.00004 0.00000 -0.00010 -0.00010 1.88445 A7 1.95831 -0.00095 0.00000 -0.00318 -0.00329 1.95502 A8 1.94473 0.00150 0.00000 0.02503 0.02509 1.96982 A9 1.87484 0.00012 0.00000 -0.01853 -0.01859 1.85625 A10 2.01316 -0.00130 0.00000 -0.00563 -0.00572 2.00744 A11 1.79824 0.00100 0.00000 -0.00338 -0.00347 1.79477 A12 1.86041 -0.00030 0.00000 0.00176 0.00187 1.86228 A13 2.01867 -0.00089 0.00000 -0.00450 -0.00472 2.01395 A14 1.95961 0.00009 0.00000 -0.01258 -0.01271 1.94690 A15 1.94962 0.00005 0.00000 0.01304 0.01301 1.96262 A16 1.80848 0.00097 0.00000 -0.01960 -0.01989 1.78859 A17 1.80524 -0.00020 0.00000 0.02312 0.02300 1.82824 A18 1.91075 0.00003 0.00000 0.00116 0.00122 1.91197 A19 1.91760 -0.00001 0.00000 0.00099 0.00099 1.91859 A20 1.94257 -0.00027 0.00000 -0.00014 -0.00014 1.94242 A21 1.94808 0.00047 0.00000 -0.00038 -0.00038 1.94770 A22 1.88799 0.00008 0.00000 -0.00009 -0.00009 1.88790 A23 1.88543 -0.00018 0.00000 -0.00064 -0.00064 1.88479 A24 1.88010 -0.00010 0.00000 0.00024 0.00024 1.88034 D1 -3.05956 -0.00078 0.00000 0.01337 0.01338 -3.04618 D2 0.93621 0.00053 0.00000 0.00188 0.00180 0.93800 D3 -1.09538 0.00000 0.00000 -0.00288 -0.00280 -1.09818 D4 -0.96607 -0.00065 0.00000 0.01266 0.01267 -0.95341 D5 3.02969 0.00066 0.00000 0.00117 0.00109 3.03078 D6 0.99811 0.00013 0.00000 -0.00359 -0.00351 0.99460 D7 1.13484 -0.00063 0.00000 0.01286 0.01286 1.14769 D8 -1.15258 0.00068 0.00000 0.00136 0.00128 -1.15131 D9 3.09902 0.00015 0.00000 -0.00340 -0.00332 3.09570 D10 -1.57080 0.00197 0.00000 0.00000 0.00001 -1.57079 D11 2.64196 0.00125 0.00000 0.03900 0.03892 2.68088 D12 0.48772 0.00111 0.00000 0.03706 0.03711 0.52483 D13 0.68140 0.00204 0.00000 0.02775 0.02771 0.70911 D14 -1.38902 0.00133 0.00000 0.06675 0.06662 -1.32240 D15 2.73992 0.00118 0.00000 0.06480 0.06481 2.80473 D16 2.70112 0.00168 0.00000 0.02498 0.02501 2.72613 D17 0.63069 0.00097 0.00000 0.06398 0.06392 0.69462 D18 -1.52355 0.00083 0.00000 0.06204 0.06211 -1.46144 D19 -1.05529 -0.00058 0.00000 0.00528 0.00527 -1.05002 D20 1.03550 -0.00065 0.00000 0.00572 0.00571 1.04121 D21 3.13677 -0.00064 0.00000 0.00566 0.00565 -3.14076 D22 2.96903 0.00053 0.00000 -0.00857 -0.00860 2.96044 D23 -1.22336 0.00046 0.00000 -0.00813 -0.00816 -1.23151 D24 0.87791 0.00047 0.00000 -0.00818 -0.00822 0.86969 D25 0.98508 0.00019 0.00000 -0.00255 -0.00251 0.98258 D26 3.07588 0.00012 0.00000 -0.00211 -0.00207 3.07381 D27 -1.10604 0.00013 0.00000 -0.00217 -0.00212 -1.10816 Item Value Threshold Converged? Maximum Force 0.002242 0.000450 NO RMS Force 0.000619 0.000300 NO Maximum Displacement 0.077265 0.001800 NO RMS Displacement 0.022191 0.001200 NO Predicted change in Energy=-2.272221D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070734 -0.961918 0.036138 2 6 0 0.117694 0.037409 1.182301 3 6 0 1.576302 0.116783 1.640468 4 35 0 2.088066 -1.154733 3.094272 5 6 0 -0.903405 -0.146915 2.304859 6 1 0 -1.096450 -0.931794 -0.338324 7 1 0 0.597582 -0.736453 -0.798307 8 1 0 0.133042 -1.985005 0.364761 9 1 0 -1.914411 -0.009083 1.914841 10 1 0 -0.839360 -1.145878 2.738540 11 1 0 -0.750845 0.575727 3.109793 12 1 0 -0.058914 1.035827 0.755024 13 1 0 1.803707 1.082905 2.082721 14 1 0 2.275838 -0.087966 0.835027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532270 0.000000 3 C 2.539724 1.530932 0.000000 4 Br 3.748304 2.993192 1.998049 0.000000 5 C 2.550425 1.528645 2.580678 3.253885 0.000000 6 H 1.092347 2.173891 3.486938 4.687596 2.764004 7 H 1.092602 2.179901 2.762884 4.189114 3.497165 8 H 1.093721 2.181460 2.850954 3.458569 2.866492 9 H 2.799386 2.160608 3.503741 4.327053 1.092357 10 H 2.815600 2.176694 2.938621 2.948973 1.090921 11 H 3.503464 2.181598 2.790190 3.324778 1.092431 12 H 2.123187 1.100270 2.074268 3.857481 2.124625 13 H 3.447221 2.178636 1.086597 2.472068 2.981653 14 H 2.628387 2.189499 1.086282 2.505482 3.503066 6 7 8 9 10 6 H 0.000000 7 H 1.766208 0.000000 8 H 1.765002 1.768448 0.000000 9 H 2.568503 3.768335 3.240228 0.000000 10 H 3.094999 3.839495 2.698986 1.768196 0.000000 11 H 3.779097 4.337433 3.856657 1.767427 1.763402 12 H 2.478593 2.446385 3.051980 2.424847 3.050126 13 H 4.281516 3.614571 3.892888 3.878791 3.519001 14 H 3.668941 2.429992 2.900257 4.327865 3.800921 11 12 13 14 11 H 0.000000 12 H 2.497078 0.000000 13 H 2.799615 2.287871 0.000000 14 H 3.843939 2.592370 1.774989 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8326306 1.5669547 1.4387677 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 331.8415815189 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.32D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.008389 0.000818 -0.005695 Rot= 0.999996 -0.001495 -0.001266 0.001798 Ang= -0.30 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04644641 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000742795 -0.003311758 0.002911571 2 6 0.001754437 0.003517677 -0.005631989 3 6 -0.001771054 0.002495383 0.004979676 4 35 0.000898306 -0.002477587 -0.002468536 5 6 -0.000067616 0.000022835 0.000100253 6 1 -0.000007251 -0.000055489 -0.000000498 7 1 -0.000041174 -0.000012068 0.000053361 8 1 0.000005183 -0.000032386 0.000046586 9 1 -0.000000681 -0.000036023 0.000012505 10 1 0.000008530 -0.000041587 0.000019226 11 1 0.000031814 -0.000030244 -0.000027845 12 1 0.000006242 -0.000039953 -0.000039519 13 1 -0.000017039 -0.000019048 0.000024578 14 1 -0.000056901 0.000020249 0.000020634 ------------------------------------------------------------------- Cartesian Forces: Max 0.005631989 RMS 0.001650462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004546126 RMS 0.000938518 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 76 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.24D-04 DEPred=-2.27D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 1.0163D+00 4.6535D-01 Trust test= 9.86D-01 RLast= 1.55D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00265 0.00337 0.01413 0.03640 0.04126 Eigenvalues --- 0.04338 0.04577 0.04621 0.04717 0.04944 Eigenvalues --- 0.05006 0.10902 0.12029 0.12506 0.12906 Eigenvalues --- 0.13438 0.14477 0.14859 0.15143 0.17461 Eigenvalues --- 0.17944 0.18900 0.23565 0.27833 0.28727 Eigenvalues --- 0.31365 0.33332 0.33425 0.33618 0.33878 Eigenvalues --- 0.34071 0.34209 0.34320 0.34915 0.35198 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.82498949D-07 EMin= 2.65027983D-03 Quartic linear search produced a step of 0.00573. Iteration 1 RMS(Cart)= 0.00111131 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89557 0.00007 -0.00001 0.00036 0.00035 2.89593 R2 2.06424 0.00001 -0.00000 0.00000 0.00000 2.06424 R3 2.06472 -0.00007 0.00000 -0.00023 -0.00022 2.06449 R4 2.06683 0.00005 -0.00000 0.00016 0.00016 2.06699 R5 2.89304 -0.00014 -0.00002 -0.00034 -0.00036 2.89268 R6 2.88872 0.00010 -0.00000 0.00045 0.00045 2.88917 R7 2.07921 -0.00002 0.00001 -0.00012 -0.00012 2.07909 R8 3.77577 0.00001 -0.00000 0.00008 0.00008 3.77585 R9 2.05337 -0.00001 0.00000 -0.00001 -0.00000 2.05337 R10 2.05278 -0.00006 0.00000 -0.00015 -0.00015 2.05262 R11 2.06426 -0.00001 -0.00000 -0.00004 -0.00004 2.06421 R12 2.06154 0.00005 -0.00000 0.00010 0.00010 2.06164 R13 2.06439 -0.00004 0.00000 -0.00012 -0.00012 2.06427 A1 1.93255 0.00006 -0.00000 0.00055 0.00054 1.93309 A2 1.94065 0.00000 -0.00000 0.00010 0.00010 1.94074 A3 1.94164 -0.00007 0.00000 -0.00069 -0.00069 1.94095 A4 1.88269 -0.00001 -0.00000 0.00027 0.00027 1.88296 A5 1.87942 -0.00002 0.00000 -0.00030 -0.00030 1.87912 A6 1.88445 0.00002 -0.00000 0.00009 0.00008 1.88454 A7 1.95502 0.00050 -0.00002 -0.00054 -0.00056 1.95446 A8 1.96982 -0.00169 0.00014 -0.00036 -0.00022 1.96960 A9 1.85625 0.00139 -0.00011 0.00020 0.00009 1.85634 A10 2.00744 0.00006 -0.00003 -0.00051 -0.00054 2.00690 A11 1.79477 0.00009 -0.00002 0.00074 0.00072 1.79549 A12 1.86228 -0.00006 0.00001 0.00074 0.00075 1.86303 A13 2.01395 -0.00006 -0.00003 0.00010 0.00007 2.01402 A14 1.94690 0.00095 -0.00007 -0.00003 -0.00010 1.94680 A15 1.96262 -0.00096 0.00007 -0.00006 0.00001 1.96264 A16 1.78859 0.00169 -0.00011 -0.00034 -0.00046 1.78813 A17 1.82824 -0.00156 0.00013 0.00018 0.00031 1.82855 A18 1.91197 0.00003 0.00001 0.00014 0.00015 1.91212 A19 1.91859 0.00004 0.00001 0.00030 0.00031 1.91890 A20 1.94242 -0.00001 -0.00000 -0.00032 -0.00032 1.94210 A21 1.94770 -0.00004 -0.00000 -0.00021 -0.00021 1.94749 A22 1.88790 -0.00002 -0.00000 -0.00008 -0.00008 1.88782 A23 1.88479 0.00002 -0.00000 0.00038 0.00037 1.88517 A24 1.88034 0.00001 0.00000 -0.00006 -0.00006 1.88029 D1 -3.04618 -0.00073 0.00008 -0.00335 -0.00328 -3.04946 D2 0.93800 0.00027 0.00001 -0.00180 -0.00179 0.93621 D3 -1.09818 0.00039 -0.00002 -0.00263 -0.00264 -1.10082 D4 -0.95341 -0.00070 0.00007 -0.00259 -0.00251 -0.95592 D5 3.03078 0.00030 0.00001 -0.00104 -0.00103 3.02975 D6 0.99460 0.00042 -0.00002 -0.00186 -0.00188 0.99272 D7 1.14769 -0.00071 0.00007 -0.00288 -0.00281 1.14489 D8 -1.15131 0.00029 0.00001 -0.00133 -0.00132 -1.15263 D9 3.09570 0.00041 -0.00002 -0.00215 -0.00217 3.09353 D10 -1.57079 0.00455 0.00000 0.00000 -0.00000 -1.57079 D11 2.68088 0.00171 0.00022 0.00039 0.00061 2.68149 D12 0.52483 0.00167 0.00021 0.00027 0.00048 0.52531 D13 0.70911 0.00264 0.00016 -0.00151 -0.00136 0.70775 D14 -1.32240 -0.00019 0.00038 -0.00112 -0.00074 -1.32315 D15 2.80473 -0.00024 0.00037 -0.00124 -0.00087 2.80386 D16 2.72613 0.00266 0.00014 -0.00040 -0.00026 2.72587 D17 0.69462 -0.00018 0.00037 -0.00001 0.00036 0.69497 D18 -1.46144 -0.00022 0.00036 -0.00013 0.00023 -1.46121 D19 -1.05002 -0.00052 0.00003 -0.00010 -0.00007 -1.05010 D20 1.04121 -0.00052 0.00003 -0.00021 -0.00017 1.04104 D21 -3.14076 -0.00054 0.00003 -0.00064 -0.00061 -3.14137 D22 2.96044 0.00033 -0.00005 0.00151 0.00146 2.96190 D23 -1.23151 0.00033 -0.00005 0.00141 0.00136 -1.23015 D24 0.86969 0.00031 -0.00005 0.00098 0.00093 0.87062 D25 0.98258 0.00022 -0.00001 0.00040 0.00039 0.98296 D26 3.07381 0.00022 -0.00001 0.00030 0.00029 3.07410 D27 -1.10816 0.00020 -0.00001 -0.00014 -0.00015 -1.10831 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.004141 0.001800 NO RMS Displacement 0.001111 0.001200 YES Predicted change in Energy=-4.926233D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070635 -0.961526 0.035901 2 6 0 0.117638 0.038279 1.181925 3 6 0 1.576019 0.116378 1.640396 4 35 0 2.086319 -1.155151 3.094764 5 6 0 -0.903332 -0.146602 2.304833 6 1 0 -1.096820 -0.933730 -0.337454 7 1 0 0.596472 -0.735392 -0.799175 8 1 0 0.135233 -1.984108 0.365070 9 1 0 -1.914584 -0.009419 1.915289 10 1 0 -0.838459 -1.145672 2.738277 11 1 0 -0.750544 0.575860 3.109798 12 1 0 -0.058713 1.036562 0.754387 13 1 0 1.803974 1.082232 2.082945 14 1 0 2.275540 -0.088806 0.835160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532458 0.000000 3 C 2.539242 1.530742 0.000000 4 Br 3.747877 2.993148 1.998094 0.000000 5 C 2.550595 1.528883 2.580275 3.252565 0.000000 6 H 1.092347 2.174447 3.486930 4.686312 2.763817 7 H 1.092484 2.180047 2.763427 4.190298 3.497277 8 H 1.093804 2.181195 2.848573 3.456174 2.866658 9 H 2.799778 2.161023 3.503669 4.325631 1.092334 10 H 2.815368 2.176716 2.937315 2.946438 1.090973 11 H 3.503523 2.181611 2.789831 3.323314 1.092366 12 H 2.123375 1.100208 2.074633 3.857737 2.125357 13 H 3.446954 2.178395 1.086594 2.471716 2.981405 14 H 2.627735 2.189278 1.086202 2.505735 3.502643 6 7 8 9 10 6 H 0.000000 7 H 1.766285 0.000000 8 H 1.764876 1.768474 0.000000 9 H 2.568645 3.768388 3.241038 0.000000 10 H 3.093830 3.839390 2.698733 1.768170 0.000000 11 H 3.779194 4.337499 3.856367 1.767595 1.763357 12 H 2.480288 2.445944 3.051824 2.426113 3.050568 13 H 4.282176 3.615028 3.890789 3.879108 3.517878 14 H 3.669023 2.430718 2.897252 4.327831 3.799448 11 12 13 14 11 H 0.000000 12 H 2.497766 0.000000 13 H 2.799357 2.288396 0.000000 14 H 3.843558 2.592627 1.775013 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8323381 1.5675463 1.4392672 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 331.8722303650 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.31D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000259 0.000523 -0.000389 Rot= 1.000000 -0.000003 0.000177 0.000170 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04644693 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000780791 -0.003376348 0.003066127 2 6 0.001593969 0.003264991 -0.005624004 3 6 -0.001731355 0.002617632 0.005054348 4 35 0.000920783 -0.002492608 -0.002496754 5 6 -0.000003869 0.000003565 -0.000010079 6 1 -0.000000758 -0.000004138 -0.000000372 7 1 -0.000001566 0.000006086 0.000000816 8 1 0.000001312 -0.000002119 0.000002248 9 1 -0.000000630 -0.000003060 0.000001769 10 1 -0.000000682 -0.000002623 0.000000221 11 1 0.000006873 -0.000000201 -0.000000018 12 1 -0.000002482 -0.000007612 0.000008955 13 1 0.000001882 -0.000003569 -0.000005027 14 1 -0.000002686 0.000000002 0.000001769 ------------------------------------------------------------------- Cartesian Forces: Max 0.005624004 RMS 0.001654230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004568089 RMS 0.000942141 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 76 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.17D-07 DEPred=-4.93D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 7.73D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00254 0.00334 0.01411 0.03676 0.04146 Eigenvalues --- 0.04337 0.04578 0.04619 0.04715 0.04936 Eigenvalues --- 0.04988 0.10892 0.12043 0.12489 0.12699 Eigenvalues --- 0.13465 0.14460 0.14862 0.15052 0.17455 Eigenvalues --- 0.17954 0.18989 0.23552 0.28171 0.28716 Eigenvalues --- 0.31450 0.33313 0.33429 0.33617 0.33876 Eigenvalues --- 0.34064 0.34204 0.34309 0.34837 0.35197 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.51351540D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21338 -0.21338 Iteration 1 RMS(Cart)= 0.00029528 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000045 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89593 0.00000 0.00008 -0.00005 0.00002 2.89595 R2 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R3 2.06449 -0.00000 -0.00005 0.00004 -0.00001 2.06449 R4 2.06699 0.00000 0.00003 -0.00002 0.00001 2.06700 R5 2.89268 -0.00000 -0.00008 0.00008 0.00000 2.89269 R6 2.88917 -0.00001 0.00010 -0.00011 -0.00002 2.88915 R7 2.07909 -0.00001 -0.00003 -0.00001 -0.00004 2.07906 R8 3.77585 0.00000 0.00002 -0.00000 0.00002 3.77587 R9 2.05337 -0.00000 -0.00000 -0.00001 -0.00001 2.05335 R10 2.05262 -0.00000 -0.00003 0.00002 -0.00001 2.05262 R11 2.06421 -0.00000 -0.00001 0.00000 -0.00001 2.06421 R12 2.06164 0.00000 0.00002 -0.00001 0.00001 2.06165 R13 2.06427 0.00000 -0.00003 0.00003 0.00000 2.06427 A1 1.93309 0.00001 0.00012 -0.00006 0.00006 1.93314 A2 1.94074 -0.00001 0.00002 -0.00006 -0.00004 1.94070 A3 1.94095 -0.00000 -0.00015 0.00009 -0.00005 1.94090 A4 1.88296 0.00000 0.00006 -0.00004 0.00002 1.88298 A5 1.87912 -0.00000 -0.00006 0.00005 -0.00002 1.87910 A6 1.88454 0.00000 0.00002 0.00002 0.00004 1.88457 A7 1.95446 0.00050 -0.00012 0.00002 -0.00010 1.95436 A8 1.96960 -0.00173 -0.00005 0.00006 0.00001 1.96962 A9 1.85634 0.00142 0.00002 0.00006 0.00008 1.85642 A10 2.00690 0.00014 -0.00012 0.00009 -0.00002 2.00688 A11 1.79549 0.00005 0.00015 -0.00008 0.00008 1.79557 A12 1.86303 -0.00010 0.00016 -0.00018 -0.00002 1.86301 A13 2.01402 -0.00002 0.00002 0.00000 0.00002 2.01404 A14 1.94680 0.00096 -0.00002 0.00007 0.00005 1.94685 A15 1.96264 -0.00094 0.00000 -0.00004 -0.00003 1.96260 A16 1.78813 0.00169 -0.00010 0.00013 0.00004 1.78817 A17 1.82855 -0.00161 0.00007 -0.00011 -0.00004 1.82851 A18 1.91212 0.00001 0.00003 -0.00006 -0.00003 1.91210 A19 1.91890 0.00001 0.00007 -0.00002 0.00005 1.91894 A20 1.94210 0.00000 -0.00007 0.00007 0.00001 1.94211 A21 1.94749 -0.00001 -0.00004 -0.00002 -0.00007 1.94742 A22 1.88782 -0.00000 -0.00002 0.00000 -0.00001 1.88781 A23 1.88517 0.00000 0.00008 -0.00003 0.00005 1.88521 A24 1.88029 0.00000 -0.00001 -0.00001 -0.00002 1.88027 D1 -3.04946 -0.00067 -0.00070 -0.00002 -0.00072 -3.05018 D2 0.93621 0.00025 -0.00038 -0.00022 -0.00060 0.93560 D3 -1.10082 0.00041 -0.00056 -0.00007 -0.00063 -1.10146 D4 -0.95592 -0.00067 -0.00054 -0.00015 -0.00069 -0.95661 D5 3.02975 0.00025 -0.00022 -0.00035 -0.00057 3.02918 D6 0.99272 0.00042 -0.00040 -0.00020 -0.00060 0.99212 D7 1.14489 -0.00067 -0.00060 -0.00010 -0.00070 1.14418 D8 -1.15263 0.00025 -0.00028 -0.00030 -0.00059 -1.15321 D9 3.09353 0.00042 -0.00046 -0.00015 -0.00062 3.09291 D10 -1.57079 0.00457 -0.00000 0.00000 0.00000 -1.57079 D11 2.68149 0.00169 0.00013 -0.00022 -0.00009 2.68140 D12 0.52531 0.00166 0.00010 -0.00017 -0.00007 0.52524 D13 0.70775 0.00269 -0.00029 0.00019 -0.00010 0.70765 D14 -1.32315 -0.00019 -0.00016 -0.00004 -0.00020 -1.32334 D15 2.80386 -0.00022 -0.00019 0.00001 -0.00017 2.80369 D16 2.72587 0.00267 -0.00006 -0.00003 -0.00009 2.72578 D17 0.69497 -0.00021 0.00008 -0.00026 -0.00018 0.69479 D18 -1.46121 -0.00024 0.00005 -0.00021 -0.00016 -1.46137 D19 -1.05010 -0.00051 -0.00002 -0.00029 -0.00030 -1.05040 D20 1.04104 -0.00051 -0.00004 -0.00025 -0.00029 1.04075 D21 -3.14137 -0.00051 -0.00013 -0.00022 -0.00035 3.14146 D22 2.96190 0.00029 0.00031 -0.00046 -0.00014 2.96175 D23 -1.23015 0.00030 0.00029 -0.00042 -0.00013 -1.23028 D24 0.87062 0.00029 0.00020 -0.00039 -0.00019 0.87043 D25 0.98296 0.00022 0.00008 -0.00030 -0.00021 0.98275 D26 3.07410 0.00022 0.00006 -0.00026 -0.00020 3.07390 D27 -1.10831 0.00021 -0.00003 -0.00023 -0.00026 -1.10857 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001315 0.001800 YES RMS Displacement 0.000295 0.001200 YES Predicted change in Energy=-1.872928D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5325 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0923 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0925 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5307 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5289 -DE/DX = 0.0 ! ! R7 R(2,12) 1.1002 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9981 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0866 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0862 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0923 -DE/DX = 0.0 ! ! R12 R(5,10) 1.091 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0924 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.7577 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.1964 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.2085 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.8858 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.6656 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9759 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9822 -DE/DX = 0.0005 ! ! A8 A(1,2,5) 112.85 -DE/DX = -0.0017 ! ! A9 A(1,2,12) 106.3604 -DE/DX = 0.0014 ! ! A10 A(3,2,5) 114.987 -DE/DX = 0.0001 ! ! A11 A(3,2,12) 102.8739 -DE/DX = 0.0001 ! ! A12 A(5,2,12) 106.7439 -DE/DX = -0.0001 ! ! A13 A(2,3,4) 115.3951 -DE/DX = 0.0 ! ! A14 A(2,3,13) 111.5435 -DE/DX = 0.001 ! ! A15 A(2,3,14) 112.4508 -DE/DX = -0.0009 ! ! A16 A(4,3,13) 102.4525 -DE/DX = 0.0017 ! ! A17 A(4,3,14) 104.7684 -DE/DX = -0.0016 ! ! A18 A(13,3,14) 109.5565 -DE/DX = 0.0 ! ! A19 A(2,5,9) 109.9446 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.2742 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.5828 -DE/DX = 0.0 ! ! A22 A(9,5,10) 108.1642 -DE/DX = 0.0 ! ! A23 A(9,5,11) 108.0121 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.7324 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -174.7212 -DE/DX = -0.0007 ! ! D2 D(6,1,2,5) 53.6409 -DE/DX = 0.0002 ! ! D3 D(6,1,2,12) -63.0724 -DE/DX = 0.0004 ! ! D4 D(7,1,2,3) -54.7703 -DE/DX = -0.0007 ! ! D5 D(7,1,2,5) 173.5918 -DE/DX = 0.0002 ! ! D6 D(7,1,2,12) 56.8785 -DE/DX = 0.0004 ! ! D7 D(8,1,2,3) 65.5972 -DE/DX = -0.0007 ! ! D8 D(8,1,2,5) -66.0407 -DE/DX = 0.0002 ! ! D9 D(8,1,2,12) 177.246 -DE/DX = 0.0004 ! ! D10 D(1,2,3,4) -89.9999 -DE/DX = 0.0046 ! ! D11 D(1,2,3,13) 153.6383 -DE/DX = 0.0017 ! ! D12 D(1,2,3,14) 30.0983 -DE/DX = 0.0017 ! ! D13 D(5,2,3,4) 40.5513 -DE/DX = 0.0027 ! ! D14 D(5,2,3,13) -75.8106 -DE/DX = -0.0002 ! ! D15 D(5,2,3,14) 160.6494 -DE/DX = -0.0002 ! ! D16 D(12,2,3,4) 156.1808 -DE/DX = 0.0027 ! ! D17 D(12,2,3,13) 39.819 -DE/DX = -0.0002 ! ! D18 D(12,2,3,14) -83.721 -DE/DX = -0.0002 ! ! D19 D(1,2,5,9) -60.166 -DE/DX = -0.0005 ! ! D20 D(1,2,5,10) 59.6472 -DE/DX = -0.0005 ! ! D21 D(1,2,5,11) 180.0127 -DE/DX = -0.0005 ! ! D22 D(3,2,5,9) 169.7043 -DE/DX = 0.0003 ! ! D23 D(3,2,5,10) -70.4824 -DE/DX = 0.0003 ! ! D24 D(3,2,5,11) 49.8831 -DE/DX = 0.0003 ! ! D25 D(12,2,5,9) 56.3196 -DE/DX = 0.0002 ! ! D26 D(12,2,5,10) 176.1329 -DE/DX = 0.0002 ! ! D27 D(12,2,5,11) -63.5016 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00778937 RMS(Int)= 0.00624671 Iteration 2 RMS(Cart)= 0.00006854 RMS(Int)= 0.00624649 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00624649 Iteration 1 RMS(Cart)= 0.00492757 RMS(Int)= 0.00395092 Iteration 2 RMS(Cart)= 0.00311706 RMS(Int)= 0.00438599 Iteration 3 RMS(Cart)= 0.00197144 RMS(Int)= 0.00502768 Iteration 4 RMS(Cart)= 0.00124674 RMS(Int)= 0.00553140 Iteration 5 RMS(Cart)= 0.00078838 RMS(Int)= 0.00587869 Iteration 6 RMS(Cart)= 0.00049852 RMS(Int)= 0.00610774 Iteration 7 RMS(Cart)= 0.00031522 RMS(Int)= 0.00625589 Iteration 8 RMS(Cart)= 0.00019932 RMS(Int)= 0.00635081 Iteration 9 RMS(Cart)= 0.00012603 RMS(Int)= 0.00641129 Iteration 10 RMS(Cart)= 0.00007969 RMS(Int)= 0.00644972 Iteration 11 RMS(Cart)= 0.00005039 RMS(Int)= 0.00647409 Iteration 12 RMS(Cart)= 0.00003186 RMS(Int)= 0.00648952 Iteration 13 RMS(Cart)= 0.00002014 RMS(Int)= 0.00649929 Iteration 14 RMS(Cart)= 0.00001274 RMS(Int)= 0.00650548 Iteration 15 RMS(Cart)= 0.00000805 RMS(Int)= 0.00650939 Iteration 16 RMS(Cart)= 0.00000509 RMS(Int)= 0.00651186 Iteration 17 RMS(Cart)= 0.00000322 RMS(Int)= 0.00651342 Iteration 18 RMS(Cart)= 0.00000204 RMS(Int)= 0.00651441 Iteration 19 RMS(Cart)= 0.00000129 RMS(Int)= 0.00651504 Iteration 20 RMS(Cart)= 0.00000081 RMS(Int)= 0.00651543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071645 -0.966257 0.050463 2 6 0 0.122514 0.051226 1.179866 3 6 0 1.577641 0.131040 1.648290 4 35 0 2.099973 -1.192577 3.051186 5 6 0 -0.907129 -0.144360 2.293000 6 1 0 -1.099117 -0.942588 -0.319627 7 1 0 0.592853 -0.754523 -0.790457 8 1 0 0.133647 -1.983870 0.395083 9 1 0 -1.915752 -0.011534 1.895215 10 1 0 -0.840114 -1.144829 2.722892 11 1 0 -0.765594 0.575628 3.102238 12 1 0 -0.055070 1.051538 0.757660 13 1 0 1.813754 1.091494 2.098247 14 1 0 2.272148 -0.071481 0.838058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532488 0.000000 3 C 2.545045 1.530747 0.000000 4 Br 3.710995 2.993197 1.998227 0.000000 5 C 2.530320 1.528883 2.581777 3.273571 0.000000 6 H 1.092349 2.174517 3.491476 4.653928 2.738585 7 H 1.092491 2.180052 2.775160 4.149882 3.482808 8 H 1.093821 2.181198 2.851050 3.398156 2.840616 9 H 2.777649 2.161062 3.505009 4.342485 1.092335 10 H 2.786450 2.176724 2.937371 2.958744 1.090979 11 H 3.488882 2.181569 2.793272 3.367585 1.092374 12 H 2.138200 1.100190 2.075159 3.865298 2.124487 13 H 3.461573 2.187665 1.086593 2.491384 2.994740 14 H 2.629505 2.180096 1.086200 2.486852 3.497137 6 7 8 9 10 6 H 0.000000 7 H 1.766299 0.000000 8 H 1.764876 1.768522 0.000000 9 H 2.537574 3.749396 3.215671 0.000000 10 H 3.060213 3.814361 2.659115 1.768164 0.000000 11 H 3.758374 4.332176 3.832538 1.767632 1.763357 12 H 2.495420 2.465427 3.062806 2.426168 3.049993 13 H 4.297490 3.639092 3.896331 3.894497 3.526236 14 H 3.669399 2.436932 2.902869 4.319685 3.793527 11 12 13 14 11 H 0.000000 12 H 2.495672 0.000000 13 H 2.815520 2.300277 0.000000 14 H 3.843584 2.585263 1.775025 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8039701 1.5702265 1.4497816 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 332.0409638099 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.23D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.014885 0.027219 -0.005799 Rot= 0.999971 -0.006076 -0.004036 0.001996 Ang= -0.87 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) = -2732.04698819 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001029350 -0.001488197 0.001303195 2 6 -0.000317154 0.001534206 -0.002746955 3 6 -0.000905130 -0.000756514 0.001399912 4 35 0.000091392 -0.001096859 -0.001432232 5 6 0.000386138 0.001447433 0.001650807 6 1 0.000104611 0.000149765 0.000104738 7 1 0.000013516 -0.000273344 -0.000341626 8 1 0.000068279 0.000340024 0.000231563 9 1 0.000069008 0.000011566 0.000055698 10 1 0.000120108 -0.000022155 -0.000049240 11 1 -0.000218687 0.000032432 0.000299436 12 1 -0.000009494 -0.000743984 -0.001236737 13 1 -0.000653937 -0.000594723 0.001226937 14 1 0.000222000 0.001460351 -0.000465494 ------------------------------------------------------------------- Cartesian Forces: Max 0.002746955 RMS 0.000898389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001899751 RMS 0.000707977 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 77 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00254 0.00334 0.01405 0.03682 0.04144 Eigenvalues --- 0.04337 0.04578 0.04622 0.04714 0.04935 Eigenvalues --- 0.04978 0.10905 0.12043 0.12495 0.12706 Eigenvalues --- 0.13478 0.14457 0.14854 0.15047 0.17449 Eigenvalues --- 0.17950 0.18978 0.23558 0.28167 0.28702 Eigenvalues --- 0.31438 0.33313 0.33428 0.33616 0.33876 Eigenvalues --- 0.34065 0.34202 0.34311 0.34841 0.35200 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.26037745D-04 EMin= 2.54396461D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02121901 RMS(Int)= 0.00037074 Iteration 2 RMS(Cart)= 0.00036834 RMS(Int)= 0.00006230 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00006230 Iteration 1 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000462 Iteration 2 RMS(Cart)= 0.00000365 RMS(Int)= 0.00000513 Iteration 3 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000588 Iteration 4 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000647 Iteration 5 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89598 -0.00027 0.00000 -0.00058 -0.00058 2.89540 R2 2.06424 -0.00013 0.00000 -0.00006 -0.00006 2.06418 R3 2.06451 0.00022 0.00000 0.00008 0.00008 2.06459 R4 2.06702 -0.00023 0.00000 -0.00034 -0.00034 2.06668 R5 2.89269 -0.00101 0.00000 -0.00407 -0.00407 2.88862 R6 2.88917 0.00100 0.00000 -0.00005 -0.00005 2.88912 R7 2.07906 -0.00020 0.00000 0.00057 0.00057 2.07962 R8 3.77610 -0.00026 0.00000 0.00002 0.00002 3.77612 R9 2.05336 -0.00016 0.00000 0.00020 0.00020 2.05356 R10 2.05262 0.00022 0.00000 0.00019 0.00019 2.05281 R11 2.06421 -0.00008 0.00000 -0.00007 -0.00007 2.06414 R12 2.06165 0.00001 0.00000 0.00004 0.00004 2.06169 R13 2.06429 0.00022 0.00000 0.00037 0.00037 2.06465 A1 1.93315 -0.00023 0.00000 -0.00024 -0.00024 1.93291 A2 1.94071 0.00069 0.00000 0.00003 0.00003 1.94073 A3 1.94090 -0.00058 0.00000 -0.00034 -0.00034 1.94056 A4 1.88297 -0.00014 0.00000 0.00013 0.00013 1.88311 A5 1.87910 0.00031 0.00000 0.00035 0.00035 1.87945 A6 1.88458 -0.00004 0.00000 0.00010 0.00010 1.88468 A7 1.96122 -0.00096 0.00000 -0.00416 -0.00424 1.95697 A8 1.94583 0.00155 0.00000 0.02417 0.02422 1.97006 A9 1.87591 0.00006 0.00000 -0.01744 -0.01751 1.85840 A10 2.00873 -0.00130 0.00000 -0.00619 -0.00624 2.00248 A11 1.79616 0.00100 0.00000 -0.00209 -0.00217 1.79399 A12 1.86190 -0.00030 0.00000 0.00223 0.00232 1.86422 A13 2.01395 -0.00084 0.00000 -0.00434 -0.00454 2.00941 A14 1.95991 0.00004 0.00000 -0.01227 -0.01239 1.94752 A15 1.94961 0.00008 0.00000 0.01248 0.01245 1.96206 A16 1.81107 0.00088 0.00000 -0.01926 -0.01954 1.79154 A17 1.80602 -0.00014 0.00000 0.02264 0.02254 1.82855 A18 1.91214 0.00003 0.00000 0.00141 0.00147 1.91362 A19 1.91895 -0.00001 0.00000 0.00139 0.00139 1.92034 A20 1.94211 -0.00027 0.00000 -0.00041 -0.00041 1.94170 A21 1.94742 0.00048 0.00000 -0.00071 -0.00071 1.94671 A22 1.88780 0.00008 0.00000 -0.00025 -0.00025 1.88756 A23 1.88521 -0.00019 0.00000 -0.00015 -0.00015 1.88506 A24 1.88027 -0.00010 0.00000 0.00012 0.00012 1.88039 D1 -3.05942 -0.00075 0.00000 0.00800 0.00799 -3.05143 D2 0.93900 0.00052 0.00000 -0.00114 -0.00122 0.93778 D3 -1.09562 -0.00001 0.00000 -0.00668 -0.00660 -1.10222 D4 -0.96586 -0.00063 0.00000 0.00802 0.00801 -0.95784 D5 3.03256 0.00065 0.00000 -0.00112 -0.00119 3.03137 D6 0.99794 0.00012 0.00000 -0.00666 -0.00658 0.99137 D7 1.13495 -0.00061 0.00000 0.00794 0.00793 1.14288 D8 -1.14982 0.00067 0.00000 -0.00120 -0.00128 -1.15109 D9 3.09875 0.00014 0.00000 -0.00674 -0.00666 3.09209 D10 -1.50797 0.00176 0.00000 0.00000 0.00001 -1.50796 D11 2.70455 0.00118 0.00000 0.03804 0.03796 2.74251 D12 0.54826 0.00104 0.00000 0.03594 0.03599 0.58424 D13 0.74451 0.00190 0.00000 0.02505 0.02503 0.76953 D14 -1.32616 0.00131 0.00000 0.06309 0.06297 -1.26318 D15 2.80073 0.00118 0.00000 0.06099 0.06100 2.86174 D16 2.76256 0.00156 0.00000 0.02346 0.02349 2.78605 D17 0.69190 0.00097 0.00000 0.06150 0.06144 0.75333 D18 -1.46440 0.00083 0.00000 0.05940 0.05947 -1.40493 D19 -1.05738 -0.00055 0.00000 0.00500 0.00499 -1.05240 D20 1.03377 -0.00063 0.00000 0.00535 0.00533 1.03910 D21 3.13448 -0.00062 0.00000 0.00473 0.00471 3.13919 D22 2.96575 0.00053 0.00000 -0.00604 -0.00607 2.95968 D23 -1.22628 0.00046 0.00000 -0.00570 -0.00573 -1.23201 D24 0.87443 0.00047 0.00000 -0.00632 -0.00634 0.86809 D25 0.98575 0.00018 0.00000 -0.00164 -0.00159 0.98416 D26 3.07690 0.00010 0.00000 -0.00129 -0.00125 3.07565 D27 -1.10558 0.00011 0.00000 -0.00191 -0.00186 -1.10744 Item Value Threshold Converged? Maximum Force 0.002214 0.000450 NO RMS Force 0.000612 0.000300 NO Maximum Displacement 0.072484 0.001800 NO RMS Displacement 0.021245 0.001200 NO Predicted change in Energy=-2.171465D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067362 -0.972871 0.043219 2 6 0 0.117989 0.039423 1.178332 3 6 0 1.571780 0.123482 1.643117 4 35 0 2.095827 -1.209933 3.036075 5 6 0 -0.903871 -0.134148 2.302200 6 1 0 -1.092702 -0.949330 -0.332657 7 1 0 0.601701 -0.755835 -0.792771 8 1 0 0.138066 -1.991392 0.384494 9 1 0 -1.915327 -0.000492 1.912066 10 1 0 -0.839237 -1.129038 2.745258 11 1 0 -0.750421 0.596206 3.100159 12 1 0 -0.055812 1.034187 0.740937 13 1 0 1.781419 1.071771 2.130674 14 1 0 2.276058 -0.033124 0.831011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532180 0.000000 3 C 2.539380 1.528594 0.000000 4 Br 3.700375 2.987297 1.998238 0.000000 5 C 2.550725 1.528857 2.574803 3.270181 0.000000 6 H 1.092319 2.174050 3.486269 4.645750 2.764534 7 H 1.092533 2.179830 2.765465 4.135055 3.497440 8 H 1.093642 2.180548 2.848220 3.387387 2.865761 9 H 2.802336 2.162021 3.499660 4.337685 1.092296 10 H 2.814461 2.176427 2.931982 2.950546 1.091001 11 H 3.503349 2.181183 2.781916 3.371554 1.092567 12 H 2.124906 1.100490 2.071803 3.864361 2.126441 13 H 3.457748 2.177085 1.086698 2.474829 2.948634 14 H 2.644874 2.187043 1.086301 2.505927 3.505218 6 7 8 9 10 6 H 0.000000 7 H 1.766394 0.000000 8 H 1.764933 1.768477 0.000000 9 H 2.572117 3.771222 3.242466 0.000000 10 H 3.093557 3.838388 2.696661 1.767992 0.000000 11 H 3.780220 4.337182 3.854856 1.767659 1.763607 12 H 2.482355 2.447194 3.052666 2.428971 3.051327 13 H 4.291086 3.643955 3.890080 3.855317 3.476939 14 H 3.679960 2.441813 2.933462 4.328679 3.817123 11 12 13 14 11 H 0.000000 12 H 2.498047 0.000000 13 H 2.752503 2.303953 0.000000 14 H 3.834666 2.566103 1.776115 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7640034 1.5786463 1.4541179 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 332.2633797324 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.38D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.008169 0.001814 -0.006051 Rot= 0.999997 -0.001479 -0.001104 0.001893 Ang= -0.30 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04720261 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000734324 -0.003100081 0.002888338 2 6 0.001535718 0.003163439 -0.005351094 3 6 -0.001706306 0.002120579 0.004853098 4 35 0.000887760 -0.002156806 -0.002432345 5 6 0.000015691 -0.000031677 0.000082002 6 1 0.000002345 0.000009944 -0.000003710 7 1 0.000002071 -0.000019170 0.000003624 8 1 0.000001052 0.000012611 0.000000907 9 1 0.000002734 -0.000003778 -0.000000129 10 1 0.000000305 -0.000009570 0.000004939 11 1 -0.000021115 -0.000007378 -0.000014819 12 1 -0.000012092 0.000000210 -0.000049983 13 1 0.000014094 0.000000888 0.000008058 14 1 0.000012066 0.000020789 0.000011113 ------------------------------------------------------------------- Cartesian Forces: Max 0.005351094 RMS 0.001557030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004231173 RMS 0.000873288 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 77 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.14D-04 DEPred=-2.17D-04 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 1.0163D+00 4.4125D-01 Trust test= 9.87D-01 RLast= 1.47D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00254 0.00334 0.01454 0.03657 0.04143 Eigenvalues --- 0.04339 0.04578 0.04617 0.04715 0.04936 Eigenvalues --- 0.04989 0.10895 0.12044 0.12486 0.12692 Eigenvalues --- 0.13466 0.14456 0.14861 0.15047 0.17425 Eigenvalues --- 0.17920 0.18982 0.23557 0.28088 0.28715 Eigenvalues --- 0.31427 0.33310 0.33433 0.33616 0.33875 Eigenvalues --- 0.34064 0.34202 0.34309 0.34837 0.35198 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.86132499D-07 EMin= 2.54385845D-03 Quartic linear search produced a step of 0.00561. Iteration 1 RMS(Cart)= 0.00095061 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89540 -0.00001 -0.00000 0.00004 0.00004 2.89544 R2 2.06418 -0.00000 -0.00000 0.00000 0.00000 2.06418 R3 2.06459 -0.00001 0.00000 -0.00001 -0.00001 2.06458 R4 2.06668 -0.00001 -0.00000 -0.00003 -0.00003 2.06665 R5 2.88862 -0.00001 -0.00002 0.00002 0.00000 2.88863 R6 2.88912 0.00006 -0.00000 0.00019 0.00019 2.88931 R7 2.07962 0.00002 0.00000 0.00002 0.00002 2.07965 R8 3.77612 -0.00002 0.00000 -0.00017 -0.00017 3.77596 R9 2.05356 0.00001 0.00000 0.00004 0.00004 2.05360 R10 2.05281 -0.00000 0.00000 -0.00000 -0.00000 2.05281 R11 2.06414 -0.00000 -0.00000 0.00000 0.00000 2.06414 R12 2.06169 0.00001 0.00000 -0.00001 -0.00001 2.06169 R13 2.06465 -0.00002 0.00000 -0.00005 -0.00005 2.06460 A1 1.93291 -0.00001 -0.00000 -0.00002 -0.00002 1.93289 A2 1.94073 0.00002 0.00000 0.00014 0.00014 1.94087 A3 1.94056 -0.00001 -0.00000 -0.00008 -0.00008 1.94048 A4 1.88311 -0.00000 0.00000 -0.00001 -0.00001 1.88310 A5 1.87945 0.00001 0.00000 0.00007 0.00007 1.87952 A6 1.88468 -0.00001 0.00000 -0.00011 -0.00011 1.88457 A7 1.95697 0.00047 -0.00002 -0.00015 -0.00018 1.95679 A8 1.97006 -0.00160 0.00014 -0.00029 -0.00015 1.96991 A9 1.85840 0.00130 -0.00010 -0.00009 -0.00019 1.85821 A10 2.00248 0.00009 -0.00004 -0.00019 -0.00022 2.00226 A11 1.79399 0.00007 -0.00001 0.00039 0.00037 1.79436 A12 1.86422 -0.00006 0.00001 0.00045 0.00046 1.86469 A13 2.00941 -0.00003 -0.00003 0.00011 0.00008 2.00949 A14 1.94752 0.00089 -0.00007 0.00005 -0.00002 1.94751 A15 1.96206 -0.00085 0.00007 0.00012 0.00019 1.96225 A16 1.79154 0.00157 -0.00011 -0.00009 -0.00020 1.79134 A17 1.82855 -0.00150 0.00013 0.00004 0.00016 1.82871 A18 1.91362 -0.00001 0.00001 -0.00026 -0.00025 1.91337 A19 1.92034 -0.00001 0.00001 -0.00007 -0.00006 1.92028 A20 1.94170 0.00000 -0.00000 -0.00007 -0.00007 1.94163 A21 1.94671 0.00002 -0.00000 0.00013 0.00013 1.94683 A22 1.88756 -0.00000 -0.00000 -0.00001 -0.00001 1.88754 A23 1.88506 -0.00001 -0.00000 -0.00009 -0.00009 1.88497 A24 1.88039 -0.00000 0.00000 0.00011 0.00011 1.88050 D1 -3.05143 -0.00064 0.00004 0.00142 0.00146 -3.04997 D2 0.93778 0.00026 -0.00001 0.00209 0.00208 0.93986 D3 -1.10222 0.00039 -0.00004 0.00175 0.00171 -1.10051 D4 -0.95784 -0.00063 0.00004 0.00149 0.00153 -0.95631 D5 3.03137 0.00026 -0.00001 0.00215 0.00215 3.03352 D6 0.99137 0.00039 -0.00004 0.00182 0.00178 0.99315 D7 1.14288 -0.00064 0.00004 0.00139 0.00143 1.14431 D8 -1.15109 0.00026 -0.00001 0.00206 0.00205 -1.14904 D9 3.09209 0.00039 -0.00004 0.00173 0.00169 3.09378 D10 -1.50796 0.00423 0.00000 0.00000 -0.00000 -1.50796 D11 2.74251 0.00158 0.00021 0.00000 0.00022 2.74272 D12 0.58424 0.00155 0.00020 0.00022 0.00042 0.58466 D13 0.76953 0.00247 0.00014 -0.00073 -0.00059 0.76894 D14 -1.26318 -0.00018 0.00035 -0.00073 -0.00038 -1.26356 D15 2.86174 -0.00021 0.00034 -0.00052 -0.00017 2.86156 D16 2.78605 0.00248 0.00013 -0.00004 0.00009 2.78614 D17 0.75333 -0.00017 0.00034 -0.00004 0.00030 0.75364 D18 -1.40493 -0.00019 0.00033 0.00017 0.00051 -1.40443 D19 -1.05240 -0.00047 0.00003 0.00116 0.00119 -1.05121 D20 1.03910 -0.00048 0.00003 0.00106 0.00109 1.04019 D21 3.13919 -0.00047 0.00003 0.00124 0.00127 3.14046 D22 2.95968 0.00029 -0.00003 0.00183 0.00180 2.96148 D23 -1.23201 0.00029 -0.00003 0.00173 0.00170 -1.23031 D24 0.86809 0.00029 -0.00004 0.00191 0.00187 0.86996 D25 0.98416 0.00019 -0.00001 0.00118 0.00117 0.98533 D26 3.07565 0.00019 -0.00001 0.00107 0.00107 3.07672 D27 -1.10744 0.00020 -0.00001 0.00125 0.00124 -1.10620 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003248 0.001800 NO RMS Displacement 0.000951 0.001200 YES Predicted change in Energy=-1.320114D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067499 -0.972617 0.043178 2 6 0 0.117917 0.039732 1.178258 3 6 0 1.571752 0.123408 1.642978 4 35 0 2.095621 -1.209985 3.035899 5 6 0 -0.903689 -0.134347 2.302415 6 1 0 -1.092419 -0.947883 -0.333767 7 1 0 0.602699 -0.756771 -0.792204 8 1 0 0.136350 -1.991261 0.384979 9 1 0 -1.915325 -0.002210 1.912225 10 1 0 -0.837783 -1.128899 2.746033 11 1 0 -0.751233 0.596726 3.099870 12 1 0 -0.055989 1.034402 0.740658 13 1 0 1.781600 1.071593 2.130694 14 1 0 2.276106 -0.032980 0.830898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532200 0.000000 3 C 2.539247 1.528595 0.000000 4 Br 3.700244 2.987295 1.998150 0.000000 5 C 2.550698 1.528958 2.574705 3.269688 0.000000 6 H 1.092319 2.174056 3.486115 4.646176 2.765306 7 H 1.092528 2.179943 2.764758 4.133835 3.497611 8 H 1.093626 2.180497 2.848643 3.387700 2.864677 9 H 2.801693 2.162068 3.499712 4.336940 1.092298 10 H 2.814816 2.176461 2.931017 2.948805 1.090998 11 H 3.503383 2.181343 2.782593 3.372369 1.092540 12 H 2.124791 1.100503 2.072109 3.864561 2.126888 13 H 3.457699 2.177088 1.086719 2.474592 2.948653 14 H 2.644977 2.187173 1.086299 2.505982 3.505244 6 7 8 9 10 6 H 0.000000 7 H 1.766385 0.000000 8 H 1.764966 1.768391 0.000000 9 H 2.572149 3.771438 3.240088 0.000000 10 H 3.095606 3.838305 2.695771 1.767982 0.000000 11 H 3.780488 4.337433 3.854363 1.767579 1.763653 12 H 2.481538 2.447822 3.052562 2.429869 3.051656 13 H 4.290902 3.643632 3.890430 3.855909 3.475914 14 H 3.679736 2.441029 2.934666 4.328777 3.816423 11 12 13 14 11 H 0.000000 12 H 2.498161 0.000000 13 H 2.753188 2.304413 0.000000 14 H 3.835303 2.566344 1.775975 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7641146 1.5788453 1.4542873 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 332.2752237733 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.37D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000220 0.000285 -0.000063 Rot= 1.000000 -0.000028 -0.000007 0.000015 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) = -2732.04720275 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000747936 -0.003108404 0.002891980 2 6 0.001531799 0.003079503 -0.005338334 3 6 -0.001685668 0.002214463 0.004871664 4 35 0.000901765 -0.002179533 -0.002430371 5 6 0.000002025 -0.000002020 0.000002026 6 1 0.000000858 0.000001155 0.000000878 7 1 0.000000971 -0.000000205 0.000002745 8 1 -0.000000298 -0.000000828 -0.000001726 9 1 -0.000000405 -0.000000497 -0.000000441 10 1 -0.000000725 -0.000002142 0.000000093 11 1 -0.000001695 -0.000001335 -0.000002504 12 1 -0.000004539 0.000001391 0.000000287 13 1 0.000001732 0.000000708 -0.000000631 14 1 0.000002117 -0.000002255 0.000004333 ------------------------------------------------------------------- Cartesian Forces: Max 0.005338334 RMS 0.001557329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004247884 RMS 0.000876533 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 77 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.40D-07 DEPred=-1.32D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.96D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00241 0.00334 0.01454 0.03709 0.04139 Eigenvalues --- 0.04332 0.04572 0.04581 0.04706 0.04936 Eigenvalues --- 0.04989 0.10876 0.12048 0.12478 0.12692 Eigenvalues --- 0.13439 0.14464 0.14862 0.15021 0.17326 Eigenvalues --- 0.17985 0.18978 0.23547 0.28257 0.28715 Eigenvalues --- 0.31465 0.33311 0.33399 0.33616 0.33877 Eigenvalues --- 0.34059 0.34204 0.34308 0.34835 0.35189 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.01516025D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09965 -0.09965 Iteration 1 RMS(Cart)= 0.00009927 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89544 0.00000 0.00000 0.00000 0.00001 2.89544 R2 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R3 2.06458 -0.00000 -0.00000 -0.00000 -0.00001 2.06457 R4 2.06665 0.00000 -0.00000 0.00000 0.00000 2.06666 R5 2.88863 0.00000 0.00000 0.00001 0.00001 2.88864 R6 2.88931 0.00000 0.00002 -0.00001 0.00001 2.88932 R7 2.07965 0.00000 0.00000 -0.00000 0.00000 2.07965 R8 3.77596 -0.00000 -0.00002 -0.00001 -0.00003 3.77593 R9 2.05360 0.00000 0.00000 -0.00000 0.00000 2.05360 R10 2.05281 -0.00000 -0.00000 -0.00000 -0.00000 2.05281 R11 2.06414 0.00000 0.00000 0.00000 0.00000 2.06415 R12 2.06169 0.00000 -0.00000 0.00000 0.00000 2.06169 R13 2.06460 -0.00000 -0.00001 -0.00000 -0.00001 2.06460 A1 1.93289 -0.00000 -0.00000 -0.00001 -0.00002 1.93287 A2 1.94087 -0.00000 0.00001 -0.00001 0.00000 1.94087 A3 1.94048 0.00000 -0.00001 0.00002 0.00001 1.94049 A4 1.88310 0.00000 -0.00000 0.00002 0.00002 1.88311 A5 1.87952 -0.00000 0.00001 -0.00001 -0.00000 1.87951 A6 1.88457 -0.00000 -0.00001 0.00000 -0.00001 1.88456 A7 1.95679 0.00047 -0.00002 0.00002 0.00000 1.95680 A8 1.96991 -0.00161 -0.00001 -0.00003 -0.00004 1.96986 A9 1.85821 0.00132 -0.00002 0.00003 0.00001 1.85823 A10 2.00226 0.00013 -0.00002 0.00001 -0.00001 2.00225 A11 1.79436 0.00004 0.00004 0.00002 0.00006 1.79442 A12 1.86469 -0.00008 0.00005 -0.00005 -0.00001 1.86468 A13 2.00949 -0.00001 0.00001 0.00002 0.00002 2.00951 A14 1.94751 0.00088 -0.00000 0.00002 0.00002 1.94752 A15 1.96225 -0.00087 0.00002 -0.00001 0.00001 1.96226 A16 1.79134 0.00158 -0.00002 0.00005 0.00003 1.79137 A17 1.82871 -0.00151 0.00002 -0.00008 -0.00006 1.82866 A18 1.91337 0.00001 -0.00002 0.00000 -0.00002 1.91334 A19 1.92028 -0.00000 -0.00001 -0.00000 -0.00001 1.92028 A20 1.94163 0.00000 -0.00001 0.00001 0.00001 1.94163 A21 1.94683 -0.00000 0.00001 -0.00001 0.00000 1.94683 A22 1.88754 -0.00000 -0.00000 -0.00000 -0.00000 1.88754 A23 1.88497 -0.00000 -0.00001 -0.00000 -0.00001 1.88496 A24 1.88050 0.00000 0.00001 0.00000 0.00001 1.88051 D1 -3.04997 -0.00062 0.00015 -0.00000 0.00014 -3.04983 D2 0.93986 0.00023 0.00021 -0.00001 0.00019 0.94005 D3 -1.10051 0.00039 0.00017 0.00004 0.00022 -1.10029 D4 -0.95631 -0.00062 0.00015 0.00000 0.00015 -0.95616 D5 3.03352 0.00023 0.00021 -0.00001 0.00021 3.03372 D6 0.99315 0.00039 0.00018 0.00005 0.00023 0.99338 D7 1.14431 -0.00062 0.00014 0.00001 0.00015 1.14446 D8 -1.14904 0.00023 0.00020 -0.00000 0.00020 -1.14884 D9 3.09378 0.00039 0.00017 0.00005 0.00022 3.09400 D10 -1.50796 0.00425 -0.00000 0.00000 0.00000 -1.50796 D11 2.74272 0.00158 0.00002 -0.00008 -0.00006 2.74266 D12 0.58466 0.00155 0.00004 -0.00009 -0.00005 0.58461 D13 0.76894 0.00249 -0.00006 -0.00001 -0.00007 0.76887 D14 -1.26356 -0.00018 -0.00004 -0.00009 -0.00013 -1.26369 D15 2.86156 -0.00020 -0.00002 -0.00010 -0.00012 2.86144 D16 2.78614 0.00248 0.00001 -0.00005 -0.00005 2.78609 D17 0.75364 -0.00019 0.00003 -0.00014 -0.00011 0.75353 D18 -1.40443 -0.00021 0.00005 -0.00015 -0.00010 -1.40453 D19 -1.05121 -0.00047 0.00012 -0.00000 0.00012 -1.05109 D20 1.04019 -0.00047 0.00011 0.00001 0.00011 1.04030 D21 3.14046 -0.00047 0.00013 0.00001 0.00014 3.14059 D22 2.96148 0.00027 0.00018 -0.00001 0.00017 2.96165 D23 -1.23031 0.00027 0.00017 -0.00001 0.00016 -1.23015 D24 0.86996 0.00027 0.00019 -0.00000 0.00018 0.87014 D25 0.98533 0.00020 0.00012 -0.00001 0.00011 0.98543 D26 3.07672 0.00020 0.00011 -0.00000 0.00010 3.07682 D27 -1.10620 0.00020 0.00012 0.00000 0.00013 -1.10607 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000357 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-6.726383D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5322 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0923 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0925 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0936 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5286 -DE/DX = 0.0 ! ! R6 R(2,5) 1.529 -DE/DX = 0.0 ! ! R7 R(2,12) 1.1005 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9982 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0867 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0863 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0923 -DE/DX = 0.0 ! ! R12 R(5,10) 1.091 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0925 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.7464 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.2036 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.1816 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.8935 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.6884 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9781 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.1161 -DE/DX = 0.0005 ! ! A8 A(1,2,5) 112.8673 -DE/DX = -0.0016 ! ! A9 A(1,2,12) 106.4678 -DE/DX = 0.0013 ! ! A10 A(3,2,5) 114.7209 -DE/DX = 0.0001 ! ! A11 A(3,2,12) 102.8094 -DE/DX = 0.0 ! ! A12 A(5,2,12) 106.8387 -DE/DX = -0.0001 ! ! A13 A(2,3,4) 115.1353 -DE/DX = 0.0 ! ! A14 A(2,3,13) 111.5838 -DE/DX = 0.0009 ! ! A15 A(2,3,14) 112.4286 -DE/DX = -0.0009 ! ! A16 A(4,3,13) 102.6362 -DE/DX = 0.0016 ! ! A17 A(4,3,14) 104.7776 -DE/DX = -0.0015 ! ! A18 A(13,3,14) 109.6279 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.024 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.247 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.5453 -DE/DX = 0.0 ! ! A22 A(9,5,10) 108.1482 -DE/DX = 0.0 ! ! A23 A(9,5,11) 108.0007 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.7445 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -174.7506 -DE/DX = -0.0006 ! ! D2 D(6,1,2,5) 53.8499 -DE/DX = 0.0002 ! ! D3 D(6,1,2,12) -63.0545 -DE/DX = 0.0004 ! ! D4 D(7,1,2,3) -54.7927 -DE/DX = -0.0006 ! ! D5 D(7,1,2,5) 173.8077 -DE/DX = 0.0002 ! ! D6 D(7,1,2,12) 56.9033 -DE/DX = 0.0004 ! ! D7 D(8,1,2,3) 65.5643 -DE/DX = -0.0006 ! ! D8 D(8,1,2,5) -65.8353 -DE/DX = 0.0002 ! ! D9 D(8,1,2,12) 177.2603 -DE/DX = 0.0004 ! ! D10 D(1,2,3,4) -86.3998 -DE/DX = 0.0042 ! ! D11 D(1,2,3,13) 157.1465 -DE/DX = 0.0016 ! ! D12 D(1,2,3,14) 33.4986 -DE/DX = 0.0015 ! ! D13 D(5,2,3,4) 44.0571 -DE/DX = 0.0025 ! ! D14 D(5,2,3,13) -72.3966 -DE/DX = -0.0002 ! ! D15 D(5,2,3,14) 163.9555 -DE/DX = -0.0002 ! ! D16 D(12,2,3,4) 159.6339 -DE/DX = 0.0025 ! ! D17 D(12,2,3,13) 43.1802 -DE/DX = -0.0002 ! ! D18 D(12,2,3,14) -80.4677 -DE/DX = -0.0002 ! ! D19 D(1,2,5,9) -60.2297 -DE/DX = -0.0005 ! ! D20 D(1,2,5,10) 59.5982 -DE/DX = -0.0005 ! ! D21 D(1,2,5,11) 179.9348 -DE/DX = -0.0005 ! ! D22 D(3,2,5,9) 169.6805 -DE/DX = 0.0003 ! ! D23 D(3,2,5,10) -70.4915 -DE/DX = 0.0003 ! ! D24 D(3,2,5,11) 49.8451 -DE/DX = 0.0003 ! ! D25 D(12,2,5,9) 56.4551 -DE/DX = 0.0002 ! ! D26 D(12,2,5,10) 176.283 -DE/DX = 0.0002 ! ! D27 D(12,2,5,11) -63.3804 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00779960 RMS(Int)= 0.00624844 Iteration 2 RMS(Cart)= 0.00006866 RMS(Int)= 0.00624822 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00624822 Iteration 1 RMS(Cart)= 0.00493672 RMS(Int)= 0.00395433 Iteration 2 RMS(Cart)= 0.00312456 RMS(Int)= 0.00438961 Iteration 3 RMS(Cart)= 0.00197729 RMS(Int)= 0.00503206 Iteration 4 RMS(Cart)= 0.00125115 RMS(Int)= 0.00553672 Iteration 5 RMS(Cart)= 0.00079162 RMS(Int)= 0.00588489 Iteration 6 RMS(Cart)= 0.00050086 RMS(Int)= 0.00611466 Iteration 7 RMS(Cart)= 0.00031688 RMS(Int)= 0.00626337 Iteration 8 RMS(Cart)= 0.00020048 RMS(Int)= 0.00635870 Iteration 9 RMS(Cart)= 0.00012684 RMS(Int)= 0.00641948 Iteration 10 RMS(Cart)= 0.00008024 RMS(Int)= 0.00645812 Iteration 11 RMS(Cart)= 0.00005077 RMS(Int)= 0.00648264 Iteration 12 RMS(Cart)= 0.00003212 RMS(Int)= 0.00649818 Iteration 13 RMS(Cart)= 0.00002032 RMS(Int)= 0.00650802 Iteration 14 RMS(Cart)= 0.00001286 RMS(Int)= 0.00651425 Iteration 15 RMS(Cart)= 0.00000813 RMS(Int)= 0.00651819 Iteration 16 RMS(Cart)= 0.00000515 RMS(Int)= 0.00652069 Iteration 17 RMS(Cart)= 0.00000326 RMS(Int)= 0.00652227 Iteration 18 RMS(Cart)= 0.00000206 RMS(Int)= 0.00652327 Iteration 19 RMS(Cart)= 0.00000130 RMS(Int)= 0.00652390 Iteration 20 RMS(Cart)= 0.00000082 RMS(Int)= 0.00652430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068626 -0.977207 0.057888 2 6 0 0.122920 0.052393 1.176340 3 6 0 1.573371 0.137440 1.651299 4 35 0 2.110393 -1.245228 2.990285 5 6 0 -0.907657 -0.132350 2.290581 6 1 0 -1.094565 -0.955491 -0.316459 7 1 0 0.599755 -0.776473 -0.782711 8 1 0 0.133349 -1.990928 0.415126 9 1 0 -1.916537 -0.004658 1.891854 10 1 0 -0.839772 -1.128294 2.730771 11 1 0 -0.766744 0.596374 3.092301 12 1 0 -0.051843 1.049259 0.744106 13 1 0 1.791189 1.080067 2.146257 14 1 0 2.272877 -0.015999 0.834478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532221 0.000000 3 C 2.545104 1.528604 0.000000 4 Br 3.663183 2.987351 1.998261 0.000000 5 C 2.530350 1.528971 2.576232 3.291916 0.000000 6 H 1.092318 2.174063 3.490624 4.614137 2.740283 7 H 1.092536 2.179971 2.776252 4.091120 3.483146 8 H 1.093638 2.180532 2.851621 3.331099 2.838193 9 H 2.779218 2.162082 3.501074 4.354507 1.092303 10 H 2.786000 2.176477 2.930973 2.963865 1.090999 11 H 3.488723 2.181358 2.786260 3.417576 1.092543 12 H 2.139566 1.100505 2.072616 3.871080 2.126077 13 H 3.471682 2.186316 1.086726 2.494248 2.962188 14 H 2.647574 2.178041 1.086300 2.486947 3.499938 6 7 8 9 10 6 H 0.000000 7 H 1.766397 0.000000 8 H 1.764970 1.768404 0.000000 9 H 2.540938 3.752428 3.213725 0.000000 10 H 3.062743 3.813210 2.655808 1.767983 0.000000 11 H 3.759707 4.332176 3.830348 1.767579 1.763666 12 H 2.496216 2.467600 3.063538 2.430051 3.051132 13 H 4.305351 3.666758 3.895673 3.871509 3.484318 14 H 3.680620 2.448052 2.941731 4.320805 3.810736 11 12 13 14 11 H 0.000000 12 H 2.496038 0.000000 13 H 2.769834 2.315976 0.000000 14 H 3.835630 2.558763 1.775992 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7426055 1.5809566 1.4643253 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 332.4443029105 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.27D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.015946 0.027265 -0.005913 Rot= 0.999971 -0.006075 -0.004274 0.001715 Ang= -0.87 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) = -2732.04768679 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001067640 -0.001242084 0.001093049 2 6 -0.000457197 0.001354016 -0.002400670 3 6 -0.000755789 -0.001000461 0.001072368 4 35 0.000076009 -0.000848130 -0.001243784 5 6 0.000381306 0.001458371 0.001632047 6 1 0.000103184 0.000163557 0.000101537 7 1 0.000016630 -0.000282317 -0.000341075 8 1 0.000067123 0.000353675 0.000220661 9 1 0.000066089 0.000004310 0.000053490 10 1 0.000120023 -0.000036357 -0.000040208 11 1 -0.000227256 0.000032353 0.000287722 12 1 -0.000021512 -0.000763819 -0.001216891 13 1 -0.000637061 -0.000666931 0.001180930 14 1 0.000200811 0.001473818 -0.000399178 ------------------------------------------------------------------- Cartesian Forces: Max 0.002400670 RMS 0.000829187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001672257 RMS 0.000664020 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 78 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00241 0.00334 0.01448 0.03719 0.04138 Eigenvalues --- 0.04334 0.04573 0.04582 0.04705 0.04935 Eigenvalues --- 0.04979 0.10891 0.12048 0.12484 0.12699 Eigenvalues --- 0.13452 0.14460 0.14853 0.15017 0.17321 Eigenvalues --- 0.17981 0.18968 0.23550 0.28253 0.28701 Eigenvalues --- 0.31452 0.33312 0.33398 0.33615 0.33877 Eigenvalues --- 0.34059 0.34202 0.34309 0.34838 0.35193 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.07961459D-04 EMin= 2.40710662D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02064572 RMS(Int)= 0.00034860 Iteration 2 RMS(Cart)= 0.00034614 RMS(Int)= 0.00005838 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00005838 Iteration 1 RMS(Cart)= 0.00000472 RMS(Int)= 0.00000377 Iteration 2 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000419 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000480 Iteration 4 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000529 Iteration 5 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89548 -0.00026 0.00000 -0.00051 -0.00051 2.89496 R2 2.06418 -0.00013 0.00000 -0.00009 -0.00009 2.06409 R3 2.06459 0.00022 0.00000 0.00004 0.00004 2.06464 R4 2.06668 -0.00024 0.00000 -0.00038 -0.00038 2.06629 R5 2.88864 -0.00093 0.00000 -0.00361 -0.00361 2.88503 R6 2.88934 0.00100 0.00000 0.00021 0.00021 2.88955 R7 2.07965 -0.00021 0.00000 0.00053 0.00053 2.08018 R8 3.77617 -0.00023 0.00000 -0.00016 -0.00016 3.77600 R9 2.05362 -0.00017 0.00000 0.00021 0.00021 2.05383 R10 2.05281 0.00022 0.00000 0.00018 0.00018 2.05299 R11 2.06415 -0.00008 0.00000 -0.00004 -0.00004 2.06412 R12 2.06169 0.00002 0.00000 0.00010 0.00010 2.06179 R13 2.06461 0.00020 0.00000 0.00026 0.00026 2.06486 A1 1.93287 -0.00024 0.00000 -0.00055 -0.00055 1.93232 A2 1.94087 0.00069 0.00000 0.00028 0.00028 1.94115 A3 1.94050 -0.00057 0.00000 -0.00028 -0.00028 1.94021 A4 1.88311 -0.00014 0.00000 0.00022 0.00022 1.88332 A5 1.87951 0.00031 0.00000 0.00046 0.00046 1.87997 A6 1.88457 -0.00005 0.00000 -0.00009 -0.00009 1.88448 A7 1.96364 -0.00098 0.00000 -0.00406 -0.00413 1.95951 A8 1.94604 0.00164 0.00000 0.02316 0.02321 1.96925 A9 1.87773 -0.00005 0.00000 -0.01709 -0.01715 1.86058 A10 2.00409 -0.00129 0.00000 -0.00636 -0.00641 1.99768 A11 1.79499 0.00100 0.00000 -0.00120 -0.00127 1.79372 A12 1.86360 -0.00029 0.00000 0.00233 0.00241 1.86601 A13 2.00944 -0.00074 0.00000 -0.00387 -0.00406 2.00538 A14 1.96055 -0.00004 0.00000 -0.01205 -0.01216 1.94839 A15 1.94929 0.00014 0.00000 0.01239 0.01236 1.96164 A16 1.81432 0.00071 0.00000 -0.01892 -0.01917 1.79515 A17 1.80602 -0.00005 0.00000 0.02183 0.02172 1.82774 A18 1.91338 0.00003 0.00000 0.00130 0.00135 1.91474 A19 1.92028 -0.00001 0.00000 0.00126 0.00126 1.92154 A20 1.94163 -0.00027 0.00000 -0.00039 -0.00039 1.94124 A21 1.94684 0.00048 0.00000 -0.00053 -0.00053 1.94631 A22 1.88754 0.00008 0.00000 -0.00032 -0.00032 1.88721 A23 1.88496 -0.00019 0.00000 -0.00033 -0.00033 1.88463 A24 1.88051 -0.00010 0.00000 0.00030 0.00030 1.88080 D1 -3.05912 -0.00070 0.00000 0.01054 0.01053 -3.04859 D2 0.94345 0.00050 0.00000 0.00245 0.00238 0.94583 D3 -1.09442 -0.00003 0.00000 -0.00291 -0.00284 -1.09726 D4 -0.96545 -0.00058 0.00000 0.01063 0.01062 -0.95483 D5 3.03712 0.00062 0.00000 0.00254 0.00247 3.03959 D6 0.99924 0.00009 0.00000 -0.00282 -0.00275 0.99650 D7 1.13518 -0.00056 0.00000 0.01051 0.01050 1.14568 D8 -1.14544 0.00065 0.00000 0.00242 0.00236 -1.14308 D9 3.09987 0.00011 0.00000 -0.00294 -0.00286 3.09701 D10 -1.44514 0.00141 0.00000 0.00000 0.00001 -1.44513 D11 2.76587 0.00104 0.00000 0.03697 0.03690 2.80276 D12 0.60770 0.00093 0.00000 0.03493 0.03497 0.64268 D13 0.80569 0.00167 0.00000 0.02351 0.02349 0.82917 D14 -1.26650 0.00130 0.00000 0.06049 0.06038 -1.20612 D15 2.85853 0.00119 0.00000 0.05844 0.05846 2.91698 D16 2.82283 0.00134 0.00000 0.02254 0.02257 2.84541 D17 0.75065 0.00097 0.00000 0.05952 0.05946 0.81011 D18 -1.40751 0.00085 0.00000 0.05747 0.05754 -1.34997 D19 -1.05803 -0.00050 0.00000 0.00758 0.00757 -1.05046 D20 1.03335 -0.00058 0.00000 0.00776 0.00774 1.04109 D21 3.13365 -0.00057 0.00000 0.00751 0.00749 3.14114 D22 2.96562 0.00052 0.00000 -0.00239 -0.00241 2.96321 D23 -1.22618 0.00044 0.00000 -0.00221 -0.00224 -1.22842 D24 0.87411 0.00045 0.00000 -0.00246 -0.00249 0.87162 D25 0.98842 0.00016 0.00000 0.00095 0.00100 0.98941 D26 3.07980 0.00008 0.00000 0.00113 0.00117 3.08097 D27 -1.10309 0.00009 0.00000 0.00088 0.00092 -1.10217 Item Value Threshold Converged? Maximum Force 0.002176 0.000450 NO RMS Force 0.000602 0.000300 NO Maximum Displacement 0.070880 0.001800 NO RMS Displacement 0.020668 0.001200 NO Predicted change in Energy=-2.077461D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064756 -0.983206 0.050741 2 6 0 0.118464 0.041432 1.174759 3 6 0 1.567851 0.130281 1.646114 4 35 0 2.107231 -1.261277 2.974774 5 6 0 -0.904168 -0.122690 2.299651 6 1 0 -1.087935 -0.959296 -0.330821 7 1 0 0.609933 -0.779315 -0.784068 8 1 0 0.134433 -1.998163 0.405402 9 1 0 -1.916130 0.002710 1.908129 10 1 0 -0.836150 -1.112294 2.754026 11 1 0 -0.753778 0.617638 3.089110 12 1 0 -0.053310 1.032651 0.727873 13 1 0 1.760373 1.058928 2.176931 14 1 0 2.276052 0.021509 0.829494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531949 0.000000 3 C 2.539778 1.526693 0.000000 4 Br 3.653056 2.981996 1.998175 0.000000 5 C 2.550039 1.529083 2.569432 3.289482 0.000000 6 H 1.092271 2.173390 3.485491 4.607302 2.766418 7 H 1.092558 2.179948 2.766001 4.074688 3.497568 8 H 1.093434 2.179934 2.850321 3.322138 2.860817 9 H 2.801697 2.163077 3.496148 4.350037 1.092283 10 H 2.814154 2.176340 2.924155 2.955405 1.091054 11 H 3.502733 2.181184 2.776637 3.424729 1.092679 12 H 2.126574 1.100785 2.070169 3.870220 2.128205 13 H 3.467289 2.176124 1.086838 2.477946 2.917372 14 H 2.663699 2.185130 1.086393 2.505248 3.506559 6 7 8 9 10 6 H 0.000000 7 H 1.766516 0.000000 8 H 1.765064 1.768200 0.000000 9 H 2.573765 3.773657 3.235196 0.000000 10 H 3.098885 3.836684 2.691251 1.767804 0.000000 11 H 3.780782 4.337361 3.851445 1.767460 1.764010 12 H 2.481761 2.451342 3.053698 2.433903 3.052691 13 H 4.298245 3.670173 3.889448 3.834648 3.433537 14 H 3.691168 2.453744 2.974132 4.328765 3.830814 11 12 13 14 11 H 0.000000 12 H 2.497666 0.000000 13 H 2.710676 2.321616 0.000000 14 H 3.826371 2.541390 1.777006 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7056097 1.5889896 1.4680461 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 332.6438384855 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.40D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.008455 0.002270 -0.005736 Rot= 0.999997 -0.001474 -0.001232 0.001712 Ang= -0.29 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04789237 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000651534 -0.002757674 0.002644531 2 6 0.001351979 0.002895300 -0.004877876 3 6 -0.001574349 0.001709594 0.004479296 4 35 0.000831770 -0.001822835 -0.002232143 5 6 -0.000001525 -0.000022683 0.000042067 6 1 -0.000001940 0.000004198 -0.000016131 7 1 0.000005530 -0.000001511 -0.000019527 8 1 0.000005827 0.000021149 0.000013411 9 1 0.000006854 -0.000010620 0.000002954 10 1 0.000003757 -0.000004135 0.000003107 11 1 -0.000004355 0.000001540 0.000001827 12 1 0.000006494 -0.000028185 -0.000025713 13 1 0.000017410 -0.000016754 -0.000011056 14 1 0.000004083 0.000032615 -0.000004747 ------------------------------------------------------------------- Cartesian Forces: Max 0.004877876 RMS 0.001409970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003772819 RMS 0.000779013 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 78 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.06D-04 DEPred=-2.08D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 1.0163D+00 4.2635D-01 Trust test= 9.90D-01 RLast= 1.42D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00334 0.01499 0.03683 0.04137 Eigenvalues --- 0.04334 0.04571 0.04581 0.04706 0.04936 Eigenvalues --- 0.04988 0.10879 0.12048 0.12470 0.12668 Eigenvalues --- 0.13448 0.14457 0.14862 0.15022 0.17317 Eigenvalues --- 0.17916 0.18964 0.23553 0.28195 0.28712 Eigenvalues --- 0.31450 0.33311 0.33391 0.33613 0.33874 Eigenvalues --- 0.34059 0.34201 0.34305 0.34835 0.35184 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.31692320D-07 EMin= 2.40721607D-03 Quartic linear search produced a step of 0.00688. Iteration 1 RMS(Cart)= 0.00057134 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89496 -0.00002 -0.00000 0.00000 0.00000 2.89496 R2 2.06409 0.00001 -0.00000 0.00003 0.00003 2.06412 R3 2.06464 0.00002 0.00000 0.00005 0.00005 2.06469 R4 2.06629 -0.00001 -0.00000 -0.00004 -0.00004 2.06625 R5 2.88503 -0.00000 -0.00002 0.00014 0.00012 2.88515 R6 2.88955 0.00004 0.00000 0.00008 0.00008 2.88963 R7 2.08018 -0.00002 0.00000 -0.00009 -0.00009 2.08009 R8 3.77600 0.00001 -0.00000 -0.00000 -0.00000 3.77600 R9 2.05383 -0.00002 0.00000 -0.00003 -0.00003 2.05379 R10 2.05299 0.00000 0.00000 0.00001 0.00001 2.05300 R11 2.06412 -0.00001 -0.00000 -0.00003 -0.00003 2.06409 R12 2.06179 0.00001 0.00000 -0.00000 -0.00000 2.06179 R13 2.06486 0.00000 0.00000 0.00000 0.00000 2.06487 A1 1.93232 0.00001 -0.00000 0.00018 0.00018 1.93250 A2 1.94115 0.00002 0.00000 0.00005 0.00005 1.94120 A3 1.94021 -0.00003 -0.00000 -0.00024 -0.00025 1.93997 A4 1.88332 -0.00001 0.00000 -0.00010 -0.00009 1.88323 A5 1.87997 0.00001 0.00000 0.00010 0.00010 1.88007 A6 1.88448 0.00001 -0.00000 0.00001 0.00001 1.88449 A7 1.95951 0.00038 -0.00003 -0.00049 -0.00052 1.95899 A8 1.96925 -0.00140 0.00016 -0.00016 0.00000 1.96925 A9 1.86058 0.00117 -0.00012 0.00011 -0.00001 1.86057 A10 1.99768 0.00010 -0.00004 -0.00015 -0.00019 1.99749 A11 1.79372 0.00006 -0.00001 0.00034 0.00033 1.79405 A12 1.86601 -0.00006 0.00002 0.00049 0.00051 1.86652 A13 2.00538 -0.00004 -0.00003 0.00005 0.00003 2.00540 A14 1.94839 0.00081 -0.00008 0.00016 0.00008 1.94847 A15 1.96164 -0.00077 0.00008 -0.00002 0.00006 1.96171 A16 1.79515 0.00140 -0.00013 -0.00004 -0.00017 1.79498 A17 1.82774 -0.00132 0.00015 0.00013 0.00028 1.82802 A18 1.91474 -0.00002 0.00001 -0.00030 -0.00029 1.91444 A19 1.92154 0.00000 0.00001 0.00003 0.00004 1.92157 A20 1.94124 -0.00001 -0.00000 -0.00011 -0.00011 1.94113 A21 1.94631 0.00001 -0.00000 0.00005 0.00004 1.94635 A22 1.88721 -0.00000 -0.00000 -0.00003 -0.00003 1.88718 A23 1.88463 -0.00000 -0.00000 0.00004 0.00004 1.88467 A24 1.88080 -0.00000 0.00000 0.00002 0.00002 1.88083 D1 -3.04859 -0.00057 0.00007 0.00004 0.00011 -3.04848 D2 0.94583 0.00023 0.00002 0.00085 0.00086 0.94669 D3 -1.09726 0.00034 -0.00002 0.00026 0.00024 -1.09702 D4 -0.95483 -0.00057 0.00007 0.00007 0.00014 -0.95469 D5 3.03959 0.00023 0.00002 0.00088 0.00089 3.04048 D6 0.99650 0.00035 -0.00002 0.00029 0.00027 0.99677 D7 1.14568 -0.00057 0.00007 -0.00005 0.00003 1.14571 D8 -1.14308 0.00023 0.00002 0.00076 0.00078 -1.14231 D9 3.09701 0.00034 -0.00002 0.00018 0.00016 3.09717 D10 -1.44513 0.00377 0.00000 0.00000 -0.00000 -1.44513 D11 2.80276 0.00140 0.00025 -0.00010 0.00015 2.80291 D12 0.64268 0.00139 0.00024 0.00019 0.00043 0.64311 D13 0.82917 0.00220 0.00016 -0.00083 -0.00067 0.82851 D14 -1.20612 -0.00017 0.00042 -0.00093 -0.00052 -1.20663 D15 2.91698 -0.00018 0.00040 -0.00064 -0.00024 2.91675 D16 2.84541 0.00222 0.00016 -0.00010 0.00005 2.84546 D17 0.81011 -0.00015 0.00041 -0.00020 0.00021 0.81032 D18 -1.34997 -0.00017 0.00040 0.00009 0.00049 -1.34949 D19 -1.05046 -0.00043 0.00005 0.00062 0.00067 -1.04979 D20 1.04109 -0.00043 0.00005 0.00053 0.00059 1.04168 D21 3.14114 -0.00043 0.00005 0.00052 0.00057 -3.14148 D22 2.96321 0.00027 -0.00002 0.00162 0.00160 2.96481 D23 -1.22842 0.00027 -0.00002 0.00153 0.00152 -1.22690 D24 0.87162 0.00026 -0.00002 0.00151 0.00150 0.87312 D25 0.98941 0.00018 0.00001 0.00098 0.00098 0.99040 D26 3.08097 0.00018 0.00001 0.00089 0.00090 3.08187 D27 -1.10217 0.00017 0.00001 0.00087 0.00088 -1.10129 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002181 0.001800 NO RMS Displacement 0.000571 0.001200 YES Predicted change in Energy=-1.126881D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064731 -0.982954 0.050751 2 6 0 0.118232 0.041837 1.174671 3 6 0 1.567743 0.130064 1.645962 4 35 0 2.106613 -1.261638 2.974676 5 6 0 -0.904144 -0.122679 2.299797 6 1 0 -1.087726 -0.959063 -0.331346 7 1 0 0.610340 -0.779378 -0.783861 8 1 0 0.134271 -1.997764 0.405874 9 1 0 -1.916271 0.001556 1.908367 10 1 0 -0.835106 -1.112043 2.754538 11 1 0 -0.754336 0.618113 3.088933 12 1 0 -0.053432 1.032948 0.727622 13 1 0 1.760754 1.058550 2.176846 14 1 0 2.275902 0.021358 0.829286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531949 0.000000 3 C 2.539385 1.526755 0.000000 4 Br 3.652634 2.982067 1.998173 0.000000 5 C 2.550078 1.529126 2.569359 3.288974 0.000000 6 H 1.092286 2.173527 3.485320 4.607075 2.766975 7 H 1.092584 2.180003 2.765456 4.074066 3.497694 8 H 1.093413 2.179742 2.849616 3.321259 2.860279 9 H 2.801464 2.163130 3.496244 4.349284 1.092269 10 H 2.814358 2.176298 2.923261 2.953735 1.091054 11 H 3.502788 2.181253 2.777123 3.425135 1.092680 12 H 2.126533 1.100737 2.070448 3.870422 2.128595 13 H 3.467047 2.176222 1.086821 2.477786 2.917551 14 H 2.663328 2.185234 1.086400 2.505481 3.506542 6 7 8 9 10 6 H 0.000000 7 H 1.766489 0.000000 8 H 1.765126 1.768213 0.000000 9 H 2.574022 3.773819 3.234113 0.000000 10 H 3.099984 3.836698 2.690802 1.767774 0.000000 11 H 3.781129 4.337494 3.851135 1.767476 1.764025 12 H 2.481790 2.451468 3.053517 2.434768 3.052931 13 H 4.298329 3.669771 3.888810 3.835340 3.432738 14 H 3.690837 2.453063 2.973669 4.328870 3.830086 11 12 13 14 11 H 0.000000 12 H 2.497828 0.000000 13 H 2.711377 2.322106 0.000000 14 H 3.826808 2.541544 1.776813 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7052836 1.5893064 1.4683003 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 332.6578926496 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.40D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000156 0.000379 -0.000121 Rot= 1.000000 -0.000041 0.000031 0.000074 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04789249 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000680202 -0.002753477 0.002620822 2 6 0.001410213 0.002790052 -0.004857484 3 6 -0.001572178 0.001782818 0.004492495 4 35 0.000842531 -0.001823592 -0.002252098 5 6 -0.000000868 -0.000002370 0.000001762 6 1 0.000000924 0.000000699 -0.000001669 7 1 -0.000000600 0.000000350 -0.000002218 8 1 0.000000484 0.000001557 -0.000001135 9 1 -0.000001555 0.000000509 -0.000000307 10 1 -0.000000086 0.000001606 -0.000001297 11 1 -0.000001577 0.000000876 -0.000000466 12 1 -0.000000866 -0.000000359 0.000003750 13 1 0.000004326 0.000001466 -0.000001089 14 1 -0.000000544 -0.000000135 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.004857484 RMS 0.001407643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003791152 RMS 0.000782577 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 78 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.14D-07 DEPred=-1.13D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.92D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00241 0.00330 0.01501 0.03750 0.04155 Eigenvalues --- 0.04329 0.04571 0.04582 0.04709 0.04937 Eigenvalues --- 0.04989 0.10865 0.12048 0.12460 0.12653 Eigenvalues --- 0.13390 0.14441 0.14880 0.14941 0.17281 Eigenvalues --- 0.17888 0.18924 0.23608 0.28065 0.28727 Eigenvalues --- 0.31453 0.33300 0.33363 0.33606 0.33895 Eigenvalues --- 0.34056 0.34200 0.34305 0.34858 0.35193 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.00521986D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02209 -0.02209 Iteration 1 RMS(Cart)= 0.00005649 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89496 0.00000 0.00000 0.00001 0.00001 2.89497 R2 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R3 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R4 2.06625 -0.00000 -0.00000 -0.00000 -0.00001 2.06625 R5 2.88515 -0.00000 0.00000 -0.00000 0.00000 2.88515 R6 2.88963 0.00000 0.00000 0.00001 0.00001 2.88964 R7 2.08009 -0.00000 -0.00000 -0.00001 -0.00001 2.08008 R8 3.77600 -0.00000 -0.00000 -0.00001 -0.00001 3.77599 R9 2.05379 0.00000 -0.00000 0.00000 0.00000 2.05380 R10 2.05300 0.00000 0.00000 0.00000 0.00000 2.05300 R11 2.06409 0.00000 -0.00000 0.00000 0.00000 2.06409 R12 2.06179 -0.00000 -0.00000 -0.00001 -0.00001 2.06179 R13 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 A1 1.93250 0.00000 0.00000 -0.00000 0.00000 1.93250 A2 1.94120 0.00000 0.00000 0.00001 0.00001 1.94121 A3 1.93997 0.00000 -0.00001 0.00001 0.00000 1.93997 A4 1.88323 -0.00000 -0.00000 -0.00002 -0.00002 1.88321 A5 1.88007 0.00000 0.00000 0.00000 0.00001 1.88008 A6 1.88449 -0.00000 0.00000 0.00000 0.00000 1.88450 A7 1.95899 0.00041 -0.00001 -0.00002 -0.00003 1.95896 A8 1.96925 -0.00144 0.00000 -0.00000 -0.00000 1.96925 A9 1.86057 0.00118 -0.00000 0.00003 0.00003 1.86060 A10 1.99749 0.00012 -0.00000 0.00001 0.00001 1.99749 A11 1.79405 0.00004 0.00001 0.00001 0.00002 1.79406 A12 1.86652 -0.00007 0.00001 -0.00003 -0.00002 1.86651 A13 2.00540 -0.00001 0.00000 0.00000 0.00000 2.00541 A14 1.94847 0.00079 0.00000 0.00005 0.00005 1.94852 A15 1.96171 -0.00078 0.00000 -0.00004 -0.00004 1.96167 A16 1.79498 0.00141 -0.00000 0.00003 0.00002 1.79500 A17 1.82802 -0.00135 0.00001 -0.00002 -0.00001 1.82800 A18 1.91444 0.00000 -0.00001 -0.00002 -0.00003 1.91442 A19 1.92157 0.00000 0.00000 0.00000 0.00000 1.92157 A20 1.94113 -0.00000 -0.00000 0.00000 0.00000 1.94113 A21 1.94635 0.00000 0.00000 -0.00000 -0.00000 1.94635 A22 1.88718 0.00000 -0.00000 0.00000 0.00000 1.88719 A23 1.88467 -0.00000 0.00000 -0.00001 -0.00001 1.88466 A24 1.88083 0.00000 0.00000 0.00000 0.00000 1.88083 D1 -3.04848 -0.00056 0.00000 -0.00010 -0.00009 -3.04857 D2 0.94669 0.00021 0.00002 -0.00009 -0.00007 0.94662 D3 -1.09702 0.00035 0.00001 -0.00007 -0.00007 -1.09709 D4 -0.95469 -0.00056 0.00000 -0.00012 -0.00011 -0.95480 D5 3.04048 0.00021 0.00002 -0.00011 -0.00009 3.04039 D6 0.99677 0.00035 0.00001 -0.00009 -0.00009 0.99668 D7 1.14571 -0.00056 0.00000 -0.00010 -0.00010 1.14561 D8 -1.14231 0.00021 0.00002 -0.00010 -0.00008 -1.14239 D9 3.09717 0.00035 0.00000 -0.00008 -0.00008 3.09709 D10 -1.44513 0.00379 -0.00000 0.00000 0.00000 -1.44513 D11 2.80291 0.00141 0.00000 -0.00007 -0.00007 2.80284 D12 0.64311 0.00139 0.00001 -0.00005 -0.00004 0.64306 D13 0.82851 0.00222 -0.00001 -0.00001 -0.00003 0.82848 D14 -1.20663 -0.00016 -0.00001 -0.00009 -0.00010 -1.20673 D15 2.91675 -0.00018 -0.00001 -0.00007 -0.00007 2.91667 D16 2.84546 0.00221 0.00000 -0.00003 -0.00003 2.84542 D17 0.81032 -0.00017 0.00000 -0.00011 -0.00011 0.81021 D18 -1.34949 -0.00019 0.00001 -0.00009 -0.00008 -1.34957 D19 -1.04979 -0.00042 0.00001 0.00002 0.00003 -1.04976 D20 1.04168 -0.00042 0.00001 0.00002 0.00004 1.04172 D21 -3.14148 -0.00042 0.00001 0.00003 0.00004 -3.14144 D22 2.96481 0.00024 0.00004 0.00004 0.00007 2.96489 D23 -1.22690 0.00024 0.00003 0.00005 0.00008 -1.22682 D24 0.87312 0.00024 0.00003 0.00005 0.00008 0.87321 D25 0.99040 0.00018 0.00002 0.00004 0.00006 0.99046 D26 3.08187 0.00018 0.00002 0.00005 0.00007 3.08193 D27 -1.10129 0.00018 0.00002 0.00005 0.00007 -1.10122 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000201 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-6.552330D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5319 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0923 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0926 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5268 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5291 -DE/DX = 0.0 ! ! R7 R(2,12) 1.1007 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9982 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0868 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0864 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0923 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0911 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0927 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.7239 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.2228 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.1518 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.9012 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.7203 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9735 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.2417 -DE/DX = 0.0004 ! ! A8 A(1,2,5) 112.83 -DE/DX = -0.0014 ! ! A9 A(1,2,12) 106.6027 -DE/DX = 0.0012 ! ! A10 A(3,2,5) 114.4476 -DE/DX = 0.0001 ! ! A11 A(3,2,12) 102.7913 -DE/DX = 0.0 ! ! A12 A(5,2,12) 106.9439 -DE/DX = -0.0001 ! ! A13 A(2,3,4) 114.9012 -DE/DX = 0.0 ! ! A14 A(2,3,13) 111.6393 -DE/DX = 0.0008 ! ! A15 A(2,3,14) 112.3975 -DE/DX = -0.0008 ! ! A16 A(4,3,13) 102.8446 -DE/DX = 0.0014 ! ! A17 A(4,3,14) 104.7375 -DE/DX = -0.0013 ! ! A18 A(13,3,14) 109.6894 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.0979 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.2186 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.5176 -DE/DX = 0.0 ! ! A22 A(9,5,10) 108.1277 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.9834 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.7634 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -174.665 -DE/DX = -0.0006 ! ! D2 D(6,1,2,5) 54.2415 -DE/DX = 0.0002 ! ! D3 D(6,1,2,12) -62.8546 -DE/DX = 0.0004 ! ! D4 D(7,1,2,3) -54.6998 -DE/DX = -0.0006 ! ! D5 D(7,1,2,5) 174.2067 -DE/DX = 0.0002 ! ! D6 D(7,1,2,12) 57.1106 -DE/DX = 0.0003 ! ! D7 D(8,1,2,3) 65.6442 -DE/DX = -0.0006 ! ! D8 D(8,1,2,5) -65.4493 -DE/DX = 0.0002 ! ! D9 D(8,1,2,12) 177.4546 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) -82.7998 -DE/DX = 0.0038 ! ! D11 D(1,2,3,13) 160.5952 -DE/DX = 0.0014 ! ! D12 D(1,2,3,14) 36.8474 -DE/DX = 0.0014 ! ! D13 D(5,2,3,4) 47.4699 -DE/DX = 0.0022 ! ! D14 D(5,2,3,13) -69.1351 -DE/DX = -0.0002 ! ! D15 D(5,2,3,14) 167.1172 -DE/DX = -0.0002 ! ! D16 D(12,2,3,4) 163.0328 -DE/DX = 0.0022 ! ! D17 D(12,2,3,13) 46.4278 -DE/DX = -0.0002 ! ! D18 D(12,2,3,14) -77.3199 -DE/DX = -0.0002 ! ! D19 D(1,2,5,9) -60.1486 -DE/DX = -0.0004 ! ! D20 D(1,2,5,10) 59.6839 -DE/DX = -0.0004 ! ! D21 D(1,2,5,11) -179.9936 -DE/DX = -0.0004 ! ! D22 D(3,2,5,9) 169.8712 -DE/DX = 0.0002 ! ! D23 D(3,2,5,10) -70.2963 -DE/DX = 0.0002 ! ! D24 D(3,2,5,11) 50.0262 -DE/DX = 0.0002 ! ! D25 D(12,2,5,9) 56.7456 -DE/DX = 0.0002 ! ! D26 D(12,2,5,10) 176.5781 -DE/DX = 0.0002 ! ! D27 D(12,2,5,11) -63.0994 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00780996 RMS(Int)= 0.00624984 Iteration 2 RMS(Cart)= 0.00006885 RMS(Int)= 0.00624963 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00624963 Iteration 1 RMS(Cart)= 0.00494516 RMS(Int)= 0.00395692 Iteration 2 RMS(Cart)= 0.00313116 RMS(Int)= 0.00439235 Iteration 3 RMS(Cart)= 0.00198228 RMS(Int)= 0.00503537 Iteration 4 RMS(Cart)= 0.00125483 RMS(Int)= 0.00554074 Iteration 5 RMS(Cart)= 0.00079429 RMS(Int)= 0.00588956 Iteration 6 RMS(Cart)= 0.00050275 RMS(Int)= 0.00611987 Iteration 7 RMS(Cart)= 0.00031822 RMS(Int)= 0.00626900 Iteration 8 RMS(Cart)= 0.00020141 RMS(Int)= 0.00636463 Iteration 9 RMS(Cart)= 0.00012748 RMS(Int)= 0.00642564 Iteration 10 RMS(Cart)= 0.00008069 RMS(Int)= 0.00646444 Iteration 11 RMS(Cart)= 0.00005107 RMS(Int)= 0.00648907 Iteration 12 RMS(Cart)= 0.00003232 RMS(Int)= 0.00650469 Iteration 13 RMS(Cart)= 0.00002046 RMS(Int)= 0.00651458 Iteration 14 RMS(Cart)= 0.00001295 RMS(Int)= 0.00652085 Iteration 15 RMS(Cart)= 0.00000820 RMS(Int)= 0.00652482 Iteration 16 RMS(Cart)= 0.00000519 RMS(Int)= 0.00652733 Iteration 17 RMS(Cart)= 0.00000328 RMS(Int)= 0.00652892 Iteration 18 RMS(Cart)= 0.00000208 RMS(Int)= 0.00652993 Iteration 19 RMS(Cart)= 0.00000132 RMS(Int)= 0.00653057 Iteration 20 RMS(Cart)= 0.00000083 RMS(Int)= 0.00653097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065891 -0.987452 0.065601 2 6 0 0.123328 0.054224 1.172867 3 6 0 1.569312 0.143366 1.654719 4 35 0 2.122207 -1.294701 2.927291 5 6 0 -0.908343 -0.120788 2.287900 6 1 0 -1.089864 -0.966363 -0.314037 7 1 0 0.607468 -0.799037 -0.773956 8 1 0 0.130993 -1.997207 0.436008 9 1 0 -1.917547 -0.000601 1.887742 10 1 0 -0.837855 -1.111654 2.739130 11 1 0 -0.769950 0.617511 3.081454 12 1 0 -0.048700 1.047694 0.731234 13 1 0 1.770227 1.066127 2.192623 14 1 0 2.272724 0.037787 0.833539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531970 0.000000 3 C 2.545178 1.526760 0.000000 4 Br 3.615446 2.982134 1.998292 0.000000 5 C 2.529712 1.529141 2.570888 3.312270 0.000000 6 H 1.092287 2.173550 3.489801 4.575087 2.741901 7 H 1.092597 2.180038 2.777000 4.029808 3.483197 8 H 1.093421 2.179769 2.852380 3.265723 2.833844 9 H 2.778975 2.163151 3.497600 4.367490 1.092275 10 H 2.785518 2.176309 2.923264 2.971679 1.091052 11 H 3.488119 2.181270 2.780743 3.470576 1.092687 12 H 2.141304 1.100734 2.070893 3.875865 2.127803 13 H 3.480336 2.185434 1.086828 2.497427 2.931310 14 H 2.666452 2.176079 1.086404 2.486359 3.501357 6 7 8 9 10 6 H 0.000000 7 H 1.766482 0.000000 8 H 1.765134 1.768235 0.000000 9 H 2.542752 3.754708 3.207878 0.000000 10 H 3.066993 3.811621 2.650894 1.767777 0.000000 11 H 3.760367 4.332213 3.827118 1.767481 1.764032 12 H 2.496606 2.471147 3.064453 2.434958 3.052408 13 H 4.312131 3.692077 3.893174 3.851043 3.441437 14 H 3.692187 2.461177 2.980981 4.321017 3.824682 11 12 13 14 11 H 0.000000 12 H 2.495755 0.000000 13 H 2.728328 2.333344 0.000000 14 H 3.827149 2.533652 1.776822 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6909101 1.5908809 1.4777754 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 332.8304467837 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.27D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.016863 0.027250 -0.006044 Rot= 0.999971 -0.006057 -0.004468 0.001459 Ang= -0.88 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) = -2732.04829603 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001126441 -0.000907897 0.000778464 2 6 -0.000655781 0.001057588 -0.001869694 3 6 -0.000535578 -0.001263431 0.000556309 4 35 0.000033590 -0.000568268 -0.000945045 5 6 0.000372010 0.001473606 0.001614766 6 1 0.000101319 0.000176462 0.000096293 7 1 0.000018325 -0.000292486 -0.000340947 8 1 0.000065005 0.000368299 0.000208376 9 1 0.000062807 -0.000000843 0.000051333 10 1 0.000119480 -0.000046715 -0.000032403 11 1 -0.000234338 0.000031581 0.000278423 12 1 -0.000035878 -0.000784688 -0.001195669 13 1 -0.000617489 -0.000732400 0.001134609 14 1 0.000180088 0.001489190 -0.000334814 ------------------------------------------------------------------- Cartesian Forces: Max 0.001869694 RMS 0.000744473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001786658 RMS 0.000615666 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 79 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00241 0.00330 0.01495 0.03759 0.04153 Eigenvalues --- 0.04330 0.04572 0.04583 0.04708 0.04937 Eigenvalues --- 0.04979 0.10879 0.12048 0.12466 0.12658 Eigenvalues --- 0.13403 0.14440 0.14864 0.14942 0.17277 Eigenvalues --- 0.17881 0.18916 0.23610 0.28061 0.28713 Eigenvalues --- 0.31440 0.33300 0.33363 0.33605 0.33895 Eigenvalues --- 0.34057 0.34199 0.34306 0.34861 0.35197 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.94655213D-04 EMin= 2.40565703D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02020641 RMS(Int)= 0.00032601 Iteration 2 RMS(Cart)= 0.00032480 RMS(Int)= 0.00005422 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005422 Iteration 1 RMS(Cart)= 0.00000363 RMS(Int)= 0.00000290 Iteration 2 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000369 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89500 -0.00025 0.00000 -0.00042 -0.00042 2.89458 R2 2.06412 -0.00012 0.00000 -0.00005 -0.00005 2.06408 R3 2.06471 0.00022 0.00000 0.00015 0.00015 2.06486 R4 2.06627 -0.00026 0.00000 -0.00055 -0.00055 2.06572 R5 2.88516 -0.00082 0.00000 -0.00311 -0.00311 2.88205 R6 2.88966 0.00101 0.00000 0.00053 0.00053 2.89018 R7 2.08009 -0.00022 0.00000 0.00029 0.00029 2.08037 R8 3.77622 -0.00018 0.00000 -0.00005 -0.00005 3.77617 R9 2.05381 -0.00017 0.00000 0.00020 0.00020 2.05401 R10 2.05301 0.00023 0.00000 0.00025 0.00025 2.05326 R11 2.06410 -0.00008 0.00000 -0.00001 -0.00001 2.06409 R12 2.06179 0.00004 0.00000 0.00007 0.00007 2.06186 R13 2.06488 0.00019 0.00000 0.00026 0.00026 2.06514 A1 1.93250 -0.00026 0.00000 -0.00051 -0.00051 1.93200 A2 1.94121 0.00070 0.00000 0.00059 0.00059 1.94181 A3 1.93997 -0.00056 0.00000 -0.00047 -0.00047 1.93950 A4 1.88320 -0.00014 0.00000 -0.00026 -0.00026 1.88294 A5 1.88007 0.00032 0.00000 0.00073 0.00073 1.88081 A6 1.88450 -0.00005 0.00000 -0.00007 -0.00007 1.88443 A7 1.96578 -0.00100 0.00000 -0.00464 -0.00470 1.96108 A8 1.94538 0.00179 0.00000 0.02266 0.02270 1.96808 A9 1.88011 -0.00020 0.00000 -0.01645 -0.01651 1.86360 A10 1.99932 -0.00130 0.00000 -0.00642 -0.00645 1.99286 A11 1.79461 0.00100 0.00000 -0.00057 -0.00065 1.79396 A12 1.86546 -0.00028 0.00000 0.00248 0.00256 1.86803 A13 2.00536 -0.00062 0.00000 -0.00346 -0.00364 2.00172 A14 1.96152 -0.00016 0.00000 -0.01133 -0.01143 1.95009 A15 1.94871 0.00022 0.00000 0.01172 0.01169 1.96040 A16 1.81798 0.00048 0.00000 -0.01871 -0.01894 1.79904 A17 1.80522 0.00008 0.00000 0.02169 0.02158 1.82680 A18 1.91444 0.00003 0.00000 0.00082 0.00087 1.91531 A19 1.92157 -0.00001 0.00000 0.00128 0.00128 1.92285 A20 1.94113 -0.00026 0.00000 -0.00049 -0.00049 1.94064 A21 1.94635 0.00048 0.00000 -0.00043 -0.00043 1.94592 A22 1.88718 0.00008 0.00000 -0.00033 -0.00033 1.88685 A23 1.88466 -0.00019 0.00000 -0.00043 -0.00043 1.88423 A24 1.88083 -0.00010 0.00000 0.00037 0.00037 1.88121 D1 -3.05790 -0.00062 0.00000 0.01049 0.01047 -3.04743 D2 0.95002 0.00048 0.00000 0.00348 0.00342 0.95344 D3 -1.09117 -0.00006 0.00000 -0.00225 -0.00217 -1.09335 D4 -0.96414 -0.00051 0.00000 0.01021 0.01020 -0.95394 D5 3.04379 0.00059 0.00000 0.00321 0.00315 3.04693 D6 1.00259 0.00005 0.00000 -0.00252 -0.00245 1.00014 D7 1.13628 -0.00048 0.00000 0.01021 0.01019 1.14648 D8 -1.13898 0.00062 0.00000 0.00320 0.00314 -1.13584 D9 3.10301 0.00008 0.00000 -0.00252 -0.00245 3.10056 D10 -1.38231 0.00092 0.00000 0.00000 0.00001 -1.38230 D11 2.82610 0.00085 0.00000 0.03580 0.03573 2.86183 D12 0.66625 0.00076 0.00000 0.03434 0.03438 0.70063 D13 0.86524 0.00137 0.00000 0.02215 0.02214 0.88737 D14 -1.20955 0.00130 0.00000 0.05796 0.05786 -1.15169 D15 2.91379 0.00121 0.00000 0.05649 0.05651 2.97030 D16 2.88212 0.00104 0.00000 0.02175 0.02178 2.90390 D17 0.80734 0.00097 0.00000 0.05755 0.05750 0.86484 D18 -1.35250 0.00088 0.00000 0.05609 0.05615 -1.29635 D19 -1.05665 -0.00043 0.00000 0.00939 0.00936 -1.04728 D20 1.03483 -0.00052 0.00000 0.00950 0.00948 1.04430 D21 3.13485 -0.00050 0.00000 0.00935 0.00933 -3.13900 D22 2.96882 0.00049 0.00000 0.00091 0.00089 2.96970 D23 -1.22289 0.00041 0.00000 0.00102 0.00100 -1.22190 D24 0.87714 0.00042 0.00000 0.00087 0.00085 0.87799 D25 0.99342 0.00013 0.00000 0.00342 0.00346 0.99689 D26 3.08490 0.00005 0.00000 0.00353 0.00357 3.08847 D27 -1.09826 0.00007 0.00000 0.00339 0.00343 -1.09483 Item Value Threshold Converged? Maximum Force 0.002135 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 0.068627 0.001800 NO RMS Displacement 0.020225 0.001200 NO Predicted change in Energy=-2.008710D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061981 -0.992944 0.058598 2 6 0 0.118679 0.044120 1.171301 3 6 0 1.563927 0.136185 1.649582 4 35 0 2.119264 -1.310233 2.911539 5 6 0 -0.905066 -0.111201 2.296888 6 1 0 -1.083018 -0.969683 -0.328674 7 1 0 0.617657 -0.801700 -0.775347 8 1 0 0.132066 -2.003728 0.426829 9 1 0 -1.917558 0.004192 1.903704 10 1 0 -0.832391 -1.094972 2.763135 11 1 0 -0.759065 0.639690 3.077346 12 1 0 -0.050543 1.031869 0.715596 13 1 0 1.741545 1.043207 2.221585 14 1 0 2.274594 0.074103 0.830030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531746 0.000000 3 C 2.539633 1.525113 0.000000 4 Br 3.605243 2.977422 1.998264 0.000000 5 C 2.549158 1.529419 2.564396 3.310898 0.000000 6 H 1.092263 2.172969 3.484646 4.568322 2.768074 7 H 1.092678 2.180328 2.766827 4.013297 3.497728 8 H 1.093130 2.179013 2.850364 3.256329 2.855595 9 H 2.800333 2.164317 3.493241 4.363413 1.092268 10 H 2.813976 2.176235 2.915148 2.963212 1.091088 11 H 3.502036 2.181317 2.772781 3.480585 1.092825 12 H 2.128766 1.100887 2.069080 3.875006 2.130094 13 H 3.475216 2.175998 1.086933 2.481408 2.888403 14 H 2.682028 2.182964 1.086539 2.504634 3.506600 6 7 8 9 10 6 H 0.000000 7 H 1.766361 0.000000 8 H 1.765351 1.768021 0.000000 9 H 2.574568 3.775459 3.227051 0.000000 10 H 3.104480 3.835297 2.685952 1.767589 0.000000 11 H 3.781004 4.337765 3.847987 1.767313 1.764414 12 H 2.482481 2.455886 3.054763 2.439972 3.054039 13 H 4.305079 3.694375 3.885278 3.817018 3.389724 14 H 3.702113 2.467732 3.011707 4.328024 3.841482 11 12 13 14 11 H 0.000000 12 H 2.496732 0.000000 13 H 2.673612 2.340878 0.000000 14 H 3.817512 2.517275 1.777563 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6553510 1.5987172 1.4809367 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 333.0052122893 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.40D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.008561 0.002818 -0.005461 Rot= 0.999997 -0.001507 -0.001283 0.001656 Ang= -0.30 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04849419 A.U. after 9 cycles NFock= 9 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000620583 -0.002269753 0.002226943 2 6 0.001172433 0.002500256 -0.004184782 3 6 -0.001326289 0.001300988 0.003901327 4 35 0.000747082 -0.001423392 -0.001980412 5 6 0.000014108 0.000009056 -0.000004134 6 1 -0.000004792 -0.000003296 0.000013620 7 1 0.000020176 -0.000002460 0.000027002 8 1 -0.000000187 -0.000011026 0.000014101 9 1 0.000013824 -0.000015475 -0.000000513 10 1 -0.000000529 -0.000028778 0.000016243 11 1 0.000002826 -0.000010106 -0.000013848 12 1 -0.000022541 -0.000016879 -0.000043367 13 1 -0.000016524 -0.000028439 -0.000008165 14 1 0.000020996 -0.000000696 0.000035985 ------------------------------------------------------------------- Cartesian Forces: Max 0.004184782 RMS 0.001203388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003207426 RMS 0.000662536 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 79 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.98D-04 DEPred=-2.01D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 1.0163D+00 4.1430D-01 Trust test= 9.86D-01 RLast= 1.38D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00330 0.01540 0.03733 0.04150 Eigenvalues --- 0.04329 0.04569 0.04581 0.04709 0.04936 Eigenvalues --- 0.04989 0.10869 0.12046 0.12454 0.12639 Eigenvalues --- 0.13386 0.14441 0.14866 0.14938 0.17267 Eigenvalues --- 0.17873 0.18923 0.23617 0.28091 0.28723 Eigenvalues --- 0.31453 0.33300 0.33368 0.33608 0.33892 Eigenvalues --- 0.34056 0.34199 0.34305 0.34857 0.35189 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.79531734D-07 EMin= 2.40434825D-03 Quartic linear search produced a step of 0.00344. Iteration 1 RMS(Cart)= 0.00081768 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89458 -0.00004 -0.00000 -0.00004 -0.00004 2.89454 R2 2.06408 -0.00000 -0.00000 -0.00001 -0.00001 2.06407 R3 2.06486 -0.00001 0.00000 -0.00002 -0.00002 2.06484 R4 2.06572 0.00001 -0.00000 0.00004 0.00004 2.06576 R5 2.88205 0.00006 -0.00001 0.00025 0.00024 2.88229 R6 2.89018 -0.00002 0.00000 -0.00007 -0.00007 2.89011 R7 2.08037 0.00001 0.00000 -0.00002 -0.00002 2.08036 R8 3.77617 -0.00001 -0.00000 -0.00008 -0.00008 3.77609 R9 2.05401 -0.00003 0.00000 -0.00007 -0.00007 2.05394 R10 2.05326 -0.00001 0.00000 -0.00005 -0.00005 2.05321 R11 2.06409 -0.00001 -0.00000 -0.00003 -0.00003 2.06406 R12 2.06186 0.00003 0.00000 0.00007 0.00007 2.06193 R13 2.06514 -0.00002 0.00000 -0.00005 -0.00004 2.06510 A1 1.93200 -0.00000 -0.00000 0.00001 0.00001 1.93201 A2 1.94181 -0.00002 0.00000 -0.00010 -0.00010 1.94171 A3 1.93950 -0.00001 -0.00000 -0.00011 -0.00011 1.93939 A4 1.88294 0.00002 -0.00000 0.00027 0.00027 1.88321 A5 1.88081 0.00000 0.00000 -0.00000 -0.00000 1.88081 A6 1.88443 0.00001 -0.00000 -0.00006 -0.00006 1.88438 A7 1.96108 0.00036 -0.00002 -0.00014 -0.00016 1.96092 A8 1.96808 -0.00123 0.00008 -0.00030 -0.00022 1.96786 A9 1.86360 0.00098 -0.00006 -0.00013 -0.00019 1.86341 A10 1.99286 0.00008 -0.00002 -0.00013 -0.00016 1.99271 A11 1.79396 0.00005 -0.00000 0.00045 0.00044 1.79441 A12 1.86803 -0.00004 0.00001 0.00037 0.00038 1.86840 A13 2.00172 -0.00000 -0.00001 0.00011 0.00010 2.00182 A14 1.95009 0.00064 -0.00004 -0.00018 -0.00022 1.94987 A15 1.96040 -0.00060 0.00004 0.00036 0.00040 1.96080 A16 1.79904 0.00119 -0.00007 -0.00012 -0.00018 1.79886 A17 1.82680 -0.00118 0.00007 -0.00016 -0.00008 1.82672 A18 1.91531 -0.00001 0.00000 -0.00006 -0.00005 1.91526 A19 1.92285 -0.00000 0.00000 -0.00001 -0.00001 1.92284 A20 1.94064 0.00000 -0.00000 -0.00005 -0.00005 1.94060 A21 1.94592 -0.00001 -0.00000 0.00005 0.00005 1.94597 A22 1.88685 -0.00000 -0.00000 -0.00008 -0.00008 1.88677 A23 1.88423 0.00001 -0.00000 0.00006 0.00006 1.88429 A24 1.88121 0.00000 0.00000 0.00003 0.00003 1.88123 D1 -3.04743 -0.00049 0.00004 0.00111 0.00114 -3.04629 D2 0.95344 0.00019 0.00001 0.00169 0.00171 0.95515 D3 -1.09335 0.00030 -0.00001 0.00149 0.00148 -1.09186 D4 -0.95394 -0.00048 0.00004 0.00138 0.00142 -0.95252 D5 3.04693 0.00020 0.00001 0.00197 0.00198 3.04892 D6 1.00014 0.00032 -0.00001 0.00177 0.00176 1.00190 D7 1.14648 -0.00049 0.00004 0.00117 0.00121 1.14768 D8 -1.13584 0.00019 0.00001 0.00176 0.00177 -1.13407 D9 3.10056 0.00030 -0.00001 0.00156 0.00155 3.10211 D10 -1.38230 0.00321 0.00000 0.00000 -0.00000 -1.38230 D11 2.86183 0.00121 0.00012 0.00021 0.00033 2.86216 D12 0.70063 0.00119 0.00012 0.00015 0.00027 0.70090 D13 0.88737 0.00185 0.00008 -0.00068 -0.00061 0.88677 D14 -1.15169 -0.00014 0.00020 -0.00047 -0.00027 -1.15196 D15 2.97030 -0.00016 0.00019 -0.00053 -0.00034 2.96996 D16 2.90390 0.00188 0.00007 -0.00003 0.00004 2.90395 D17 0.86484 -0.00012 0.00020 0.00018 0.00038 0.86522 D18 -1.29635 -0.00014 0.00019 0.00012 0.00031 -1.29604 D19 -1.04728 -0.00035 0.00003 0.00099 0.00102 -1.04626 D20 1.04430 -0.00035 0.00003 0.00085 0.00089 1.04519 D21 -3.13900 -0.00035 0.00003 0.00089 0.00092 -3.13808 D22 2.96970 0.00022 0.00000 0.00160 0.00160 2.97130 D23 -1.22190 0.00022 0.00000 0.00146 0.00146 -1.22043 D24 0.87799 0.00022 0.00000 0.00150 0.00150 0.87948 D25 0.99689 0.00014 0.00001 0.00089 0.00091 0.99779 D26 3.08847 0.00014 0.00001 0.00076 0.00077 3.08924 D27 -1.09483 0.00014 0.00001 0.00079 0.00080 -1.09403 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002975 0.001800 NO RMS Displacement 0.000818 0.001200 YES Predicted change in Energy=-1.258582D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062211 -0.992679 0.058593 2 6 0 0.118563 0.044438 1.171195 3 6 0 1.563989 0.136143 1.649417 4 35 0 2.119176 -1.310241 2.911411 5 6 0 -0.904879 -0.111362 2.296938 6 1 0 -1.082898 -0.968499 -0.329531 7 1 0 0.618530 -0.802376 -0.774652 8 1 0 0.130491 -2.003555 0.427341 9 1 0 -1.917518 0.002691 1.903781 10 1 0 -0.831130 -1.094884 2.763634 11 1 0 -0.759611 0.640035 3.077012 12 1 0 -0.050859 1.032051 0.715291 13 1 0 1.741573 1.043023 2.221584 14 1 0 2.274892 0.074121 0.830101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531723 0.000000 3 C 2.539584 1.525242 0.000000 4 Br 3.605256 2.977577 1.998222 0.000000 5 C 2.548921 1.529381 2.564342 3.310559 0.000000 6 H 1.092258 2.172954 3.484606 4.568783 2.768523 7 H 1.092667 2.180225 2.766011 4.012098 3.497563 8 H 1.093152 2.178930 2.850735 3.256710 2.854432 9 H 2.799579 2.164266 3.493336 4.362798 1.092253 10 H 2.814059 2.176197 2.914361 2.961844 1.091128 11 H 3.501853 2.181298 2.773274 3.481152 1.092801 12 H 2.128594 1.100877 2.069535 3.875349 2.130341 13 H 3.475090 2.175925 1.086896 2.481189 2.888251 14 H 2.682413 2.183342 1.086512 2.504508 3.506703 6 7 8 9 10 6 H 0.000000 7 H 1.766519 0.000000 8 H 1.765364 1.767994 0.000000 9 H 2.574390 3.775404 3.224785 0.000000 10 H 3.105967 3.834911 2.684895 1.767557 0.000000 11 H 3.781062 4.337642 3.847285 1.767322 1.764445 12 H 2.481726 2.456244 3.054620 2.440595 3.054240 13 H 4.304887 3.693799 3.885425 3.817359 3.388696 14 H 3.702238 2.467187 3.012874 4.328301 3.840898 11 12 13 14 11 H 0.000000 12 H 2.496744 0.000000 13 H 2.673962 2.341335 0.000000 14 H 3.817994 2.517922 1.777477 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6559474 1.5987649 1.4810213 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 333.0123764571 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.39D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000162 0.000234 -0.000046 Rot= 1.000000 -0.000018 -0.000012 0.000011 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) = -2732.04849432 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000601267 -0.002303019 0.002241197 2 6 0.001233086 0.002407529 -0.004194517 3 6 -0.001383179 0.001349228 0.003925291 4 35 0.000746828 -0.001439725 -0.001980583 5 6 -0.000000220 0.000004289 -0.000000535 6 1 -0.000000170 -0.000002688 0.000002106 7 1 0.000001209 -0.000002092 0.000004221 8 1 -0.000000703 -0.000003850 0.000001682 9 1 0.000003414 -0.000001634 -0.000000826 10 1 -0.000000034 -0.000002480 0.000001961 11 1 0.000001936 -0.000001300 -0.000000473 12 1 -0.000000212 -0.000001023 -0.000001041 13 1 -0.000003201 0.000001259 -0.000002824 14 1 0.000002511 -0.000004494 0.000004344 ------------------------------------------------------------------- Cartesian Forces: Max 0.004194517 RMS 0.001208048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003218074 RMS 0.000664446 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 79 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.34D-07 DEPred=-1.26D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.00D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00234 0.00330 0.01539 0.03796 0.04149 Eigenvalues --- 0.04333 0.04577 0.04585 0.04709 0.04896 Eigenvalues --- 0.04988 0.10865 0.12054 0.12438 0.12637 Eigenvalues --- 0.13233 0.14419 0.14587 0.14920 0.17264 Eigenvalues --- 0.17869 0.18861 0.23541 0.28012 0.28858 Eigenvalues --- 0.31513 0.33283 0.33373 0.33592 0.33856 Eigenvalues --- 0.34047 0.34200 0.34309 0.34792 0.35191 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.00032078D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05329 -0.05329 Iteration 1 RMS(Cart)= 0.00006787 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89454 0.00000 -0.00000 0.00001 0.00000 2.89454 R2 2.06407 -0.00000 -0.00000 -0.00000 -0.00000 2.06406 R3 2.06484 -0.00000 -0.00000 -0.00001 -0.00001 2.06483 R4 2.06576 0.00000 0.00000 0.00001 0.00001 2.06577 R5 2.88229 0.00000 0.00001 -0.00000 0.00001 2.88230 R6 2.89011 -0.00000 -0.00000 0.00000 -0.00000 2.89011 R7 2.08036 -0.00000 -0.00000 -0.00000 -0.00000 2.08035 R8 3.77609 -0.00000 -0.00000 -0.00000 -0.00001 3.77608 R9 2.05394 -0.00000 -0.00000 0.00000 -0.00000 2.05393 R10 2.05321 -0.00000 -0.00000 -0.00000 -0.00000 2.05321 R11 2.06406 -0.00000 -0.00000 -0.00001 -0.00001 2.06405 R12 2.06193 0.00000 0.00000 0.00001 0.00001 2.06194 R13 2.06510 -0.00000 -0.00000 -0.00000 -0.00000 2.06509 A1 1.93201 0.00000 0.00000 -0.00000 0.00000 1.93201 A2 1.94171 -0.00000 -0.00001 0.00001 0.00000 1.94171 A3 1.93939 0.00000 -0.00001 -0.00000 -0.00001 1.93938 A4 1.88321 0.00000 0.00001 0.00002 0.00004 1.88325 A5 1.88081 -0.00000 -0.00000 -0.00002 -0.00002 1.88078 A6 1.88438 -0.00000 -0.00000 -0.00001 -0.00001 1.88437 A7 1.96092 0.00036 -0.00001 0.00004 0.00003 1.96095 A8 1.96786 -0.00123 -0.00001 -0.00000 -0.00002 1.96785 A9 1.86341 0.00100 -0.00001 0.00001 0.00000 1.86341 A10 1.99271 0.00009 -0.00001 -0.00004 -0.00004 1.99266 A11 1.79441 0.00003 0.00002 -0.00001 0.00002 1.79442 A12 1.86840 -0.00006 0.00002 -0.00000 0.00002 1.86842 A13 2.00182 -0.00001 0.00001 0.00001 0.00002 2.00184 A14 1.94987 0.00066 -0.00001 -0.00002 -0.00003 1.94984 A15 1.96080 -0.00065 0.00002 0.00001 0.00004 1.96084 A16 1.79886 0.00120 -0.00001 0.00005 0.00004 1.79889 A17 1.82672 -0.00116 -0.00000 -0.00006 -0.00007 1.82665 A18 1.91526 0.00001 -0.00000 0.00001 0.00001 1.91526 A19 1.92284 -0.00000 -0.00000 -0.00000 -0.00000 1.92284 A20 1.94060 0.00000 -0.00000 -0.00001 -0.00001 1.94059 A21 1.94597 -0.00000 0.00000 -0.00000 0.00000 1.94597 A22 1.88677 0.00000 -0.00000 -0.00000 -0.00001 1.88677 A23 1.88429 0.00000 0.00000 0.00002 0.00003 1.88432 A24 1.88123 -0.00000 0.00000 -0.00001 -0.00001 1.88123 D1 -3.04629 -0.00048 0.00006 0.00002 0.00008 -3.04621 D2 0.95515 0.00018 0.00009 0.00004 0.00013 0.95528 D3 -1.09186 0.00030 0.00008 0.00004 0.00011 -1.09175 D4 -0.95252 -0.00048 0.00008 0.00005 0.00013 -0.95239 D5 3.04892 0.00018 0.00011 0.00007 0.00018 3.04910 D6 1.00190 0.00030 0.00009 0.00007 0.00017 1.00207 D7 1.14768 -0.00048 0.00006 0.00005 0.00011 1.14779 D8 -1.13407 0.00018 0.00009 0.00007 0.00016 -1.13391 D9 3.10211 0.00030 0.00008 0.00007 0.00015 3.10225 D10 -1.38230 0.00322 -0.00000 0.00000 0.00000 -1.38230 D11 2.86216 0.00120 0.00002 -0.00005 -0.00004 2.86212 D12 0.70090 0.00118 0.00001 -0.00006 -0.00005 0.70085 D13 0.88677 0.00188 -0.00003 -0.00000 -0.00003 0.88673 D14 -1.15196 -0.00014 -0.00001 -0.00006 -0.00007 -1.15203 D15 2.96996 -0.00015 -0.00002 -0.00007 -0.00008 2.96988 D16 2.90395 0.00188 0.00000 -0.00003 -0.00003 2.90392 D17 0.86522 -0.00014 0.00002 -0.00008 -0.00006 0.86516 D18 -1.29604 -0.00016 0.00002 -0.00009 -0.00007 -1.29612 D19 -1.04626 -0.00035 0.00005 -0.00006 -0.00000 -1.04627 D20 1.04519 -0.00035 0.00005 -0.00006 -0.00002 1.04517 D21 -3.13808 -0.00035 0.00005 -0.00008 -0.00003 -3.13812 D22 2.97130 0.00020 0.00009 -0.00008 0.00001 2.97131 D23 -1.22043 0.00020 0.00008 -0.00008 -0.00000 -1.22044 D24 0.87948 0.00020 0.00008 -0.00010 -0.00002 0.87946 D25 0.99779 0.00015 0.00005 -0.00004 0.00000 0.99780 D26 3.08924 0.00015 0.00004 -0.00005 -0.00001 3.08923 D27 -1.09403 0.00015 0.00004 -0.00007 -0.00003 -1.09406 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000289 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-2.609492D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5317 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0923 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0927 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5252 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5294 -DE/DX = 0.0 ! ! R7 R(2,12) 1.1009 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9982 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0869 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0865 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0923 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0911 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0928 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.6959 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.2516 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.1187 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.8999 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.7622 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9669 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.3523 -DE/DX = 0.0004 ! ! A8 A(1,2,5) 112.7501 -DE/DX = -0.0012 ! ! A9 A(1,2,12) 106.7655 -DE/DX = 0.001 ! ! A10 A(3,2,5) 114.1737 -DE/DX = 0.0001 ! ! A11 A(3,2,12) 102.8119 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.0517 -DE/DX = -0.0001 ! ! A13 A(2,3,4) 114.6957 -DE/DX = 0.0 ! ! A14 A(2,3,13) 111.7191 -DE/DX = 0.0007 ! ! A15 A(2,3,14) 112.3457 -DE/DX = -0.0007 ! ! A16 A(4,3,13) 103.0669 -DE/DX = 0.0012 ! ! A17 A(4,3,14) 104.6631 -DE/DX = -0.0012 ! ! A18 A(13,3,14) 109.7362 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.1708 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.188 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.4957 -DE/DX = 0.0 ! ! A22 A(9,5,10) 108.1041 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.9621 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.7868 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -174.5393 -DE/DX = -0.0005 ! ! D2 D(6,1,2,5) 54.726 -DE/DX = 0.0002 ! ! D3 D(6,1,2,12) -62.5591 -DE/DX = 0.0003 ! ! D4 D(7,1,2,3) -54.5753 -DE/DX = -0.0005 ! ! D5 D(7,1,2,5) 174.69 -DE/DX = 0.0002 ! ! D6 D(7,1,2,12) 57.4049 -DE/DX = 0.0003 ! ! D7 D(8,1,2,3) 65.7573 -DE/DX = -0.0005 ! ! D8 D(8,1,2,5) -64.9774 -DE/DX = 0.0002 ! ! D9 D(8,1,2,12) 177.7375 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) -79.1998 -DE/DX = 0.0032 ! ! D11 D(1,2,3,13) 163.9896 -DE/DX = 0.0012 ! ! D12 D(1,2,3,14) 40.1585 -DE/DX = 0.0012 ! ! D13 D(5,2,3,4) 50.8081 -DE/DX = 0.0019 ! ! D14 D(5,2,3,13) -66.0025 -DE/DX = -0.0001 ! ! D15 D(5,2,3,14) 170.1664 -DE/DX = -0.0002 ! ! D16 D(12,2,3,4) 166.3839 -DE/DX = 0.0019 ! ! D17 D(12,2,3,13) 49.5733 -DE/DX = -0.0001 ! ! D18 D(12,2,3,14) -74.2578 -DE/DX = -0.0002 ! ! D19 D(1,2,5,9) -59.9464 -DE/DX = -0.0003 ! ! D20 D(1,2,5,10) 59.8847 -DE/DX = -0.0003 ! ! D21 D(1,2,5,11) -179.7989 -DE/DX = -0.0003 ! ! D22 D(3,2,5,9) 170.2432 -DE/DX = 0.0002 ! ! D23 D(3,2,5,10) -69.9257 -DE/DX = 0.0002 ! ! D24 D(3,2,5,11) 50.3907 -DE/DX = 0.0002 ! ! D25 D(12,2,5,9) 57.1693 -DE/DX = 0.0002 ! ! D26 D(12,2,5,10) 177.0005 -DE/DX = 0.0002 ! ! D27 D(12,2,5,11) -62.6831 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00781964 RMS(Int)= 0.00625067 Iteration 2 RMS(Cart)= 0.00006911 RMS(Int)= 0.00625046 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00625046 Iteration 1 RMS(Cart)= 0.00495249 RMS(Int)= 0.00395859 Iteration 2 RMS(Cart)= 0.00313658 RMS(Int)= 0.00439412 Iteration 3 RMS(Cart)= 0.00198622 RMS(Int)= 0.00503751 Iteration 4 RMS(Cart)= 0.00125765 RMS(Int)= 0.00554334 Iteration 5 RMS(Cart)= 0.00079629 RMS(Int)= 0.00589259 Iteration 6 RMS(Cart)= 0.00050416 RMS(Int)= 0.00612324 Iteration 7 RMS(Cart)= 0.00031919 RMS(Int)= 0.00627264 Iteration 8 RMS(Cart)= 0.00020209 RMS(Int)= 0.00636848 Iteration 9 RMS(Cart)= 0.00012794 RMS(Int)= 0.00642963 Iteration 10 RMS(Cart)= 0.00008100 RMS(Int)= 0.00646853 Iteration 11 RMS(Cart)= 0.00005128 RMS(Int)= 0.00649324 Iteration 12 RMS(Cart)= 0.00003247 RMS(Int)= 0.00650890 Iteration 13 RMS(Cart)= 0.00002055 RMS(Int)= 0.00651883 Iteration 14 RMS(Cart)= 0.00001301 RMS(Int)= 0.00652513 Iteration 15 RMS(Cart)= 0.00000824 RMS(Int)= 0.00652911 Iteration 16 RMS(Cart)= 0.00000522 RMS(Int)= 0.00653163 Iteration 17 RMS(Cart)= 0.00000330 RMS(Int)= 0.00653323 Iteration 18 RMS(Cart)= 0.00000209 RMS(Int)= 0.00653424 Iteration 19 RMS(Cart)= 0.00000132 RMS(Int)= 0.00653488 Iteration 20 RMS(Cart)= 0.00000084 RMS(Int)= 0.00653529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063518 -0.997071 0.073536 2 6 0 0.123771 0.056551 1.169455 3 6 0 1.565521 0.148757 1.658578 4 35 0 2.135639 -1.340886 2.862445 5 6 0 -0.909196 -0.109648 2.284976 6 1 0 -1.085051 -0.975146 -0.312488 7 1 0 0.615919 -0.822295 -0.764171 8 1 0 0.126341 -2.002816 0.457524 9 1 0 -1.918752 0.000700 1.882936 10 1 0 -0.834469 -1.094807 2.748064 11 1 0 -0.775187 0.639078 3.069625 12 1 0 -0.045572 1.046668 0.718987 13 1 0 1.750766 1.049782 2.237535 14 1 0 2.271897 0.090040 0.835114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531742 0.000000 3 C 2.545397 1.525250 0.000000 4 Br 3.568266 2.977694 1.998341 0.000000 5 C 2.528469 1.529389 2.565808 3.334733 0.000000 6 H 1.092257 2.172971 3.489096 4.537269 2.743507 7 H 1.092673 2.180250 2.777481 3.966212 3.482979 8 H 1.093169 2.178954 2.853600 3.202979 2.827720 9 H 2.776935 2.164272 3.494627 4.381482 1.092253 10 H 2.785143 2.176202 2.914341 2.982479 1.091133 11 H 3.487120 2.181309 2.776757 3.526484 1.092805 12 H 2.143314 1.100877 2.069951 3.879757 2.129609 13 H 3.487711 2.185045 1.086901 2.500787 2.902056 14 H 2.686256 2.174247 1.086512 2.485194 3.501618 6 7 8 9 10 6 H 0.000000 7 H 1.766545 0.000000 8 H 1.765360 1.768009 0.000000 9 H 2.543073 3.756203 3.198169 0.000000 10 H 3.073124 3.809683 2.644657 1.767555 0.000000 11 H 3.760376 4.332295 3.823013 1.767343 1.764447 12 H 2.496435 2.475955 3.065497 2.440826 3.053756 13 H 4.317964 3.715211 3.889158 3.832973 3.397550 14 H 3.704147 2.476354 3.020932 4.320585 3.835720 11 12 13 14 11 H 0.000000 12 H 2.494788 0.000000 13 H 2.691002 2.352197 0.000000 14 H 3.818272 2.509838 1.777489 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6494009 1.5997303 1.4897717 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 333.1888155523 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.25D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.017733 0.027133 -0.006144 Rot= 0.999970 -0.006014 -0.004654 0.001180 Ang= -0.88 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) = -2732.04879716 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001202428 -0.000498020 0.000365642 2 6 -0.000909267 0.000657117 -0.001170209 3 6 -0.000237611 -0.001535038 -0.000116072 4 35 -0.000043254 -0.000257706 -0.000561823 5 6 0.000358356 0.001494198 0.001597456 6 1 0.000098574 0.000188046 0.000090406 7 1 0.000019025 -0.000303599 -0.000338163 8 1 0.000060501 0.000383172 0.000191256 9 1 0.000061197 -0.000004818 0.000049474 10 1 0.000118730 -0.000054700 -0.000025071 11 1 -0.000237382 0.000027746 0.000272238 12 1 -0.000051290 -0.000805963 -0.001174862 13 1 -0.000599861 -0.000792382 0.001087652 14 1 0.000159852 0.001501947 -0.000267926 ------------------------------------------------------------------- Cartesian Forces: Max 0.001597456 RMS 0.000678538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001971155 RMS 0.000577420 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 80 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00234 0.00330 0.01534 0.03804 0.04147 Eigenvalues --- 0.04334 0.04577 0.04589 0.04708 0.04896 Eigenvalues --- 0.04979 0.10879 0.12054 0.12445 0.12641 Eigenvalues --- 0.13245 0.14422 0.14567 0.14923 0.17259 Eigenvalues --- 0.17861 0.18852 0.23543 0.28008 0.28845 Eigenvalues --- 0.31499 0.33282 0.33373 0.33592 0.33857 Eigenvalues --- 0.34047 0.34198 0.34311 0.34794 0.35195 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.80678153D-04 EMin= 2.33966127D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01982133 RMS(Int)= 0.00031200 Iteration 2 RMS(Cart)= 0.00030984 RMS(Int)= 0.00005193 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005193 Iteration 1 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000240 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000275 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89457 -0.00023 0.00000 -0.00042 -0.00042 2.89416 R2 2.06407 -0.00012 0.00000 -0.00007 -0.00007 2.06400 R3 2.06485 0.00022 0.00000 0.00010 0.00010 2.06495 R4 2.06579 -0.00028 0.00000 -0.00051 -0.00051 2.06528 R5 2.88230 -0.00070 0.00000 -0.00247 -0.00247 2.87983 R6 2.89013 0.00102 0.00000 0.00059 0.00059 2.89071 R7 2.08036 -0.00024 0.00000 0.00019 0.00019 2.08055 R8 3.77632 -0.00016 0.00000 -0.00011 -0.00011 3.77621 R9 2.05394 -0.00018 0.00000 0.00012 0.00012 2.05407 R10 2.05321 0.00023 0.00000 0.00021 0.00021 2.05342 R11 2.06406 -0.00008 0.00000 -0.00008 -0.00008 2.06398 R12 2.06194 0.00005 0.00000 0.00022 0.00022 2.06216 R13 2.06510 0.00019 0.00000 0.00019 0.00019 2.06529 A1 1.93201 -0.00027 0.00000 -0.00068 -0.00068 1.93133 A2 1.94171 0.00071 0.00000 0.00072 0.00072 1.94243 A3 1.93938 -0.00055 0.00000 -0.00055 -0.00055 1.93883 A4 1.88324 -0.00014 0.00000 0.00008 0.00008 1.88332 A5 1.88078 0.00032 0.00000 0.00067 0.00067 1.88145 A6 1.88437 -0.00006 0.00000 -0.00020 -0.00020 1.88417 A7 1.96774 -0.00101 0.00000 -0.00411 -0.00416 1.96358 A8 1.94392 0.00197 0.00000 0.02186 0.02190 1.96582 A9 1.88292 -0.00040 0.00000 -0.01619 -0.01624 1.86668 A10 1.99446 -0.00132 0.00000 -0.00691 -0.00694 1.98752 A11 1.79492 0.00099 0.00000 -0.00003 -0.00010 1.79482 A12 1.86743 -0.00027 0.00000 0.00267 0.00274 1.87017 A13 2.00182 -0.00046 0.00000 -0.00272 -0.00289 1.99893 A14 1.96280 -0.00030 0.00000 -0.01168 -0.01176 1.95103 A15 1.94790 0.00032 0.00000 0.01190 0.01186 1.95976 A16 1.82186 0.00021 0.00000 -0.01829 -0.01850 1.80336 A17 1.80371 0.00025 0.00000 0.02073 0.02062 1.82433 A18 1.91527 0.00003 0.00000 0.00087 0.00092 1.91619 A19 1.92284 -0.00001 0.00000 0.00125 0.00125 1.92409 A20 1.94059 -0.00026 0.00000 -0.00060 -0.00060 1.93998 A21 1.94597 0.00049 0.00000 -0.00031 -0.00031 1.94566 A22 1.88676 0.00007 0.00000 -0.00044 -0.00044 1.88632 A23 1.88432 -0.00019 0.00000 -0.00021 -0.00021 1.88412 A24 1.88123 -0.00010 0.00000 0.00030 0.00030 1.88152 D1 -3.05557 -0.00053 0.00000 0.01212 0.01211 -3.04346 D2 0.95867 0.00044 0.00000 0.00610 0.00605 0.96472 D3 -1.08579 -0.00011 0.00000 0.00035 0.00042 -1.08536 D4 -0.96176 -0.00042 0.00000 0.01224 0.01223 -0.94953 D5 3.05248 0.00055 0.00000 0.00622 0.00616 3.05865 D6 1.00803 0.00000 0.00000 0.00047 0.00054 1.00857 D7 1.13843 -0.00039 0.00000 0.01210 0.01208 1.15051 D8 -1.13051 0.00058 0.00000 0.00607 0.00602 -1.12449 D9 3.10822 0.00003 0.00000 0.00032 0.00039 3.10861 D10 -1.31947 0.00031 0.00000 0.00000 0.00001 -1.31947 D11 2.88541 0.00061 0.00000 0.03495 0.03488 2.92029 D12 0.72413 0.00056 0.00000 0.03353 0.03357 0.75770 D13 0.92343 0.00101 0.00000 0.02102 0.02101 0.94444 D14 -1.15487 0.00130 0.00000 0.05597 0.05588 -1.09898 D15 2.96703 0.00125 0.00000 0.05455 0.05457 3.02161 D16 2.94058 0.00067 0.00000 0.02095 0.02098 2.96156 D17 0.86228 0.00097 0.00000 0.05590 0.05585 0.91813 D18 -1.29900 0.00092 0.00000 0.05448 0.05454 -1.24446 D19 -1.05309 -0.00035 0.00000 0.01012 0.01010 -1.04299 D20 1.03834 -0.00043 0.00000 0.01000 0.00998 1.04831 D21 3.13824 -0.00041 0.00000 0.00975 0.00973 -3.13522 D22 2.97520 0.00044 0.00000 0.00222 0.00221 2.97741 D23 -1.21655 0.00036 0.00000 0.00210 0.00208 -1.21447 D24 0.88334 0.00038 0.00000 0.00185 0.00184 0.88518 D25 1.00075 0.00010 0.00000 0.00423 0.00427 1.00502 D26 3.09218 0.00001 0.00000 0.00411 0.00415 3.09633 D27 -1.09111 0.00003 0.00000 0.00386 0.00390 -1.08721 Item Value Threshold Converged? Maximum Force 0.002091 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.067351 0.001800 NO RMS Displacement 0.019839 0.001200 NO Predicted change in Energy=-1.936818D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060171 -1.002227 0.066418 2 6 0 0.119134 0.046993 1.167575 3 6 0 1.560364 0.142054 1.653600 4 35 0 2.133866 -1.354599 2.847022 5 6 0 -0.905604 -0.100470 2.293694 6 1 0 -1.078298 -0.976529 -0.328179 7 1 0 0.626884 -0.826387 -0.764897 8 1 0 0.124546 -2.009194 0.448936 9 1 0 -1.918599 0.003937 1.898892 10 1 0 -0.827537 -1.078401 2.771584 11 1 0 -0.764645 0.660674 3.065204 12 1 0 -0.047885 1.031276 0.703411 13 1 0 1.722476 1.026100 2.264892 14 1 0 2.273578 0.125681 0.833964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531522 0.000000 3 C 2.540602 1.523943 0.000000 4 Br 3.559456 2.973912 1.998282 0.000000 5 C 2.547288 1.529698 2.559206 3.334276 0.000000 6 H 1.092222 2.172261 3.484424 4.532421 2.769751 7 H 1.092726 2.180608 2.767379 3.949172 3.497206 8 H 1.092897 2.178160 2.853184 3.196355 2.847379 9 H 2.797155 2.165417 3.490333 4.378019 1.092212 10 H 2.812930 2.176131 2.905421 2.975212 1.091249 11 H 3.500605 2.181436 2.768981 3.536990 1.092903 12 H 2.130973 1.100980 2.068826 3.879112 2.132025 13 H 3.482130 2.175652 1.086967 2.485125 2.859509 14 H 2.703273 2.181540 1.086621 2.502629 3.505589 6 7 8 9 10 6 H 0.000000 7 H 1.766610 0.000000 8 H 1.765542 1.767701 0.000000 9 H 2.574347 3.776863 3.213955 0.000000 10 H 3.111558 3.832173 2.677225 1.767333 0.000000 11 H 3.780722 4.337900 3.842358 1.767257 1.764809 12 H 2.481372 2.462144 3.055970 2.446256 3.055477 13 H 4.310321 3.716403 3.881248 3.799499 3.344881 14 H 3.714904 2.484831 3.053568 4.327036 3.849818 11 12 13 14 11 H 0.000000 12 H 2.495828 0.000000 13 H 2.638144 2.360599 0.000000 14 H 3.807289 2.495263 1.778209 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6175170 1.6067213 1.4919316 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 333.3240433475 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.37D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.008473 0.002593 -0.005083 Rot= 0.999997 -0.001392 -0.001359 0.001422 Ang= -0.28 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04898908 A.U. after 9 cycles NFock= 9 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000471532 -0.001818344 0.001840351 2 6 0.000944962 0.002032436 -0.003358955 3 6 -0.001072710 0.000843495 0.003147658 4 35 0.000599479 -0.001021792 -0.001601918 5 6 0.000003753 -0.000022280 0.000011071 6 1 -0.000001579 0.000011318 -0.000008816 7 1 0.000009086 0.000003699 -0.000006705 8 1 0.000002819 0.000015419 0.000003143 9 1 -0.000012654 -0.000006521 0.000005360 10 1 0.000002886 -0.000003339 0.000003443 11 1 -0.000013629 0.000003680 -0.000016934 12 1 -0.000027515 -0.000033744 -0.000026735 13 1 0.000029233 -0.000037341 0.000002229 14 1 0.000007402 0.000033315 0.000006810 ------------------------------------------------------------------- Cartesian Forces: Max 0.003358955 RMS 0.000963248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002523042 RMS 0.000521406 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 80 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.92D-04 DEPred=-1.94D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 1.0163D+00 4.0491D-01 Trust test= 9.91D-01 RLast= 1.35D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00330 0.01574 0.03770 0.04144 Eigenvalues --- 0.04338 0.04576 0.04583 0.04709 0.04896 Eigenvalues --- 0.04985 0.10868 0.12052 0.12429 0.12624 Eigenvalues --- 0.13247 0.14416 0.14587 0.14921 0.17237 Eigenvalues --- 0.17844 0.18855 0.23552 0.28003 0.28856 Eigenvalues --- 0.31531 0.33278 0.33375 0.33593 0.33859 Eigenvalues --- 0.34047 0.34199 0.34311 0.34792 0.35187 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.58555797D-07 EMin= 2.33833033D-03 Quartic linear search produced a step of 0.00778. Iteration 1 RMS(Cart)= 0.00101365 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89416 -0.00004 -0.00000 0.00000 -0.00000 2.89415 R2 2.06400 0.00000 -0.00000 0.00002 0.00002 2.06402 R3 2.06495 0.00001 0.00000 0.00004 0.00004 2.06499 R4 2.06528 -0.00001 -0.00000 -0.00004 -0.00004 2.06524 R5 2.87983 0.00007 -0.00002 0.00030 0.00029 2.88012 R6 2.89071 0.00002 0.00000 -0.00000 0.00000 2.89071 R7 2.08055 -0.00001 0.00000 -0.00009 -0.00009 2.08046 R8 3.77621 -0.00002 -0.00000 -0.00016 -0.00016 3.77605 R9 2.05407 -0.00002 0.00000 -0.00006 -0.00006 2.05401 R10 2.05342 -0.00000 0.00000 -0.00001 -0.00001 2.05341 R11 2.06398 0.00001 -0.00000 0.00002 0.00002 2.06401 R12 2.06216 0.00001 0.00000 -0.00000 -0.00000 2.06216 R13 2.06529 -0.00001 0.00000 -0.00002 -0.00002 2.06527 A1 1.93133 -0.00000 -0.00001 0.00006 0.00005 1.93138 A2 1.94243 -0.00001 0.00001 -0.00008 -0.00007 1.94236 A3 1.93883 -0.00001 -0.00000 -0.00003 -0.00003 1.93880 A4 1.88332 -0.00000 0.00000 -0.00006 -0.00006 1.88327 A5 1.88145 0.00001 0.00001 0.00012 0.00012 1.88157 A6 1.88417 0.00001 -0.00000 -0.00001 -0.00001 1.88416 A7 1.96358 0.00022 -0.00003 -0.00048 -0.00051 1.96307 A8 1.96582 -0.00096 0.00017 -0.00031 -0.00014 1.96568 A9 1.86668 0.00079 -0.00013 -0.00005 -0.00017 1.86651 A10 1.98752 0.00011 -0.00005 0.00015 0.00010 1.98761 A11 1.79482 0.00005 -0.00000 0.00052 0.00052 1.79534 A12 1.87017 -0.00005 0.00002 0.00028 0.00030 1.87048 A13 1.99893 -0.00002 -0.00002 0.00002 -0.00000 1.99893 A14 1.95103 0.00056 -0.00009 0.00025 0.00016 1.95119 A15 1.95976 -0.00051 0.00009 0.00003 0.00012 1.95988 A16 1.80336 0.00091 -0.00014 -0.00026 -0.00041 1.80296 A17 1.82433 -0.00090 0.00016 0.00017 0.00033 1.82466 A18 1.91619 -0.00003 0.00001 -0.00026 -0.00025 1.91594 A19 1.92409 0.00001 0.00001 0.00003 0.00004 1.92413 A20 1.93998 -0.00000 -0.00000 -0.00002 -0.00002 1.93996 A21 1.94566 0.00000 -0.00000 0.00003 0.00003 1.94568 A22 1.88632 -0.00001 -0.00000 -0.00004 -0.00004 1.88628 A23 1.88412 -0.00001 -0.00000 -0.00009 -0.00009 1.88403 A24 1.88152 0.00000 0.00000 0.00009 0.00009 1.88161 D1 -3.04346 -0.00037 0.00009 0.00090 0.00100 -3.04247 D2 0.96472 0.00014 0.00005 0.00140 0.00145 0.96616 D3 -1.08536 0.00025 0.00000 0.00126 0.00126 -1.08410 D4 -0.94953 -0.00038 0.00010 0.00082 0.00091 -0.94862 D5 3.05865 0.00014 0.00005 0.00131 0.00136 3.06001 D6 1.00857 0.00024 0.00000 0.00117 0.00118 1.00975 D7 1.15051 -0.00038 0.00009 0.00074 0.00083 1.15134 D8 -1.12449 0.00014 0.00005 0.00123 0.00128 -1.12321 D9 3.10861 0.00024 0.00000 0.00109 0.00110 3.10971 D10 -1.31947 0.00252 0.00000 0.00000 -0.00000 -1.31947 D11 2.92029 0.00095 0.00027 0.00014 0.00041 2.92071 D12 0.75770 0.00095 0.00026 0.00027 0.00053 0.75823 D13 0.94444 0.00146 0.00016 -0.00075 -0.00058 0.94386 D14 -1.09898 -0.00011 0.00043 -0.00061 -0.00017 -1.09916 D15 3.02161 -0.00012 0.00042 -0.00048 -0.00005 3.02155 D16 2.96156 0.00148 0.00016 -0.00003 0.00014 2.96169 D17 0.91813 -0.00009 0.00043 0.00011 0.00055 0.91868 D18 -1.24446 -0.00010 0.00042 0.00024 0.00067 -1.24380 D19 -1.04299 -0.00028 0.00008 0.00171 0.00179 -1.04121 D20 1.04831 -0.00028 0.00008 0.00167 0.00175 1.05006 D21 -3.13522 -0.00028 0.00008 0.00178 0.00186 -3.13336 D22 2.97741 0.00019 0.00002 0.00254 0.00256 2.97996 D23 -1.21447 0.00019 0.00002 0.00250 0.00251 -1.21196 D24 0.88518 0.00020 0.00001 0.00261 0.00263 0.88781 D25 1.00502 0.00011 0.00003 0.00165 0.00169 1.00671 D26 3.09633 0.00010 0.00003 0.00161 0.00164 3.09797 D27 -1.08721 0.00011 0.00003 0.00173 0.00176 -1.08545 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.004102 0.001800 NO RMS Displacement 0.001014 0.001200 YES Predicted change in Energy=-1.800968D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060241 -1.001918 0.066514 2 6 0 0.118980 0.047359 1.167629 3 6 0 1.560497 0.141808 1.653395 4 35 0 2.133605 -1.355061 2.846594 5 6 0 -0.905617 -0.100530 2.293821 6 1 0 -1.078019 -0.975536 -0.328962 7 1 0 0.627616 -0.826647 -0.764283 8 1 0 0.123542 -2.008913 0.449348 9 1 0 -1.918773 0.001766 1.898844 10 1 0 -0.825996 -1.077818 2.772767 11 1 0 -0.766048 0.661732 3.064464 12 1 0 -0.048210 1.031477 0.703295 13 1 0 1.723170 1.025481 2.265025 14 1 0 2.273603 0.125706 0.833664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531521 0.000000 3 C 2.540294 1.524094 0.000000 4 Br 3.559004 2.973956 1.998197 0.000000 5 C 2.547167 1.529699 2.559413 3.334108 0.000000 6 H 1.092231 2.172304 3.484245 4.532407 2.770262 7 H 1.092745 2.180569 2.766467 3.947867 3.497150 8 H 1.092876 2.178119 2.853099 3.196038 2.846608 9 H 2.796240 2.165454 3.490728 4.377325 1.092225 10 H 2.813529 2.176113 2.904450 2.973474 1.091248 11 H 3.500514 2.181447 2.770243 3.538771 1.092892 12 H 2.130804 1.100930 2.069333 3.879382 2.132219 13 H 3.482004 2.175874 1.086937 2.484685 2.859939 14 H 2.703124 2.181759 1.086617 2.502829 3.505807 6 7 8 9 10 6 H 0.000000 7 H 1.766597 0.000000 8 H 1.765611 1.767695 0.000000 9 H 2.573929 3.776588 3.211685 0.000000 10 H 3.113631 3.832336 2.677095 1.767316 0.000000 11 H 3.780650 4.337842 3.842206 1.767201 1.764855 12 H 2.480758 2.462346 3.055807 2.447172 3.055616 13 H 4.310394 3.715821 3.881113 3.800767 3.343638 14 H 3.714539 2.483885 3.054023 4.327353 3.849169 11 12 13 14 11 H 0.000000 12 H 2.495420 0.000000 13 H 2.639625 2.361529 0.000000 14 H 3.808315 2.495642 1.778023 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6174127 1.6069245 1.4921199 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 333.3349026258 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.37D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000262 0.000478 -0.000060 Rot= 1.000000 -0.000074 -0.000025 0.000063 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04898928 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000483841 -0.001809257 0.001803015 2 6 0.001008211 0.001923248 -0.003368066 3 6 -0.001134618 0.000921365 0.003183342 4 35 0.000613339 -0.001047745 -0.001614165 5 6 -0.000000425 0.000003359 0.000001419 6 1 0.000000246 0.000001364 0.000000729 7 1 0.000000065 -0.000000400 -0.000001989 8 1 0.000000207 0.000002097 -0.000000824 9 1 -0.000002769 0.000000843 0.000000210 10 1 0.000000667 0.000000951 -0.000000623 11 1 -0.000002945 0.000002586 -0.000003164 12 1 -0.000004699 -0.000000076 0.000002142 13 1 0.000007697 0.000000764 -0.000000652 14 1 -0.000001135 0.000000899 -0.000001373 ------------------------------------------------------------------- Cartesian Forces: Max 0.003368066 RMS 0.000965687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002543028 RMS 0.000525129 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 80 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.94D-07 DEPred=-1.80D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 7.29D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00228 0.00319 0.01574 0.03889 0.04206 Eigenvalues --- 0.04315 0.04558 0.04579 0.04716 0.04875 Eigenvalues --- 0.04993 0.10862 0.12043 0.12415 0.12592 Eigenvalues --- 0.13109 0.14379 0.14534 0.14922 0.17132 Eigenvalues --- 0.17837 0.18614 0.23757 0.28003 0.28757 Eigenvalues --- 0.31261 0.33250 0.33364 0.33583 0.33841 Eigenvalues --- 0.34043 0.34198 0.34302 0.34794 0.35215 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.07929000D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10431 -0.10431 Iteration 1 RMS(Cart)= 0.00014324 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89415 -0.00000 -0.00000 -0.00000 -0.00000 2.89415 R2 2.06402 -0.00000 0.00000 -0.00000 0.00000 2.06402 R3 2.06499 0.00000 0.00000 0.00000 0.00001 2.06500 R4 2.06524 -0.00000 -0.00000 -0.00001 -0.00001 2.06523 R5 2.88012 0.00000 0.00003 -0.00002 0.00001 2.88013 R6 2.89071 0.00000 0.00000 0.00000 0.00000 2.89071 R7 2.08046 -0.00000 -0.00001 0.00001 -0.00000 2.08045 R8 3.77605 -0.00000 -0.00002 -0.00001 -0.00003 3.77602 R9 2.05401 0.00000 -0.00001 0.00001 0.00000 2.05402 R10 2.05341 -0.00000 -0.00000 0.00000 0.00000 2.05341 R11 2.06401 0.00000 0.00000 0.00000 0.00001 2.06401 R12 2.06216 -0.00000 -0.00000 -0.00000 -0.00000 2.06216 R13 2.06527 -0.00000 -0.00000 0.00000 -0.00000 2.06526 A1 1.93138 -0.00000 0.00001 -0.00002 -0.00001 1.93137 A2 1.94236 0.00000 -0.00001 0.00000 -0.00001 1.94235 A3 1.93880 0.00000 -0.00000 0.00002 0.00001 1.93881 A4 1.88327 -0.00000 -0.00001 -0.00001 -0.00001 1.88325 A5 1.88157 0.00000 0.00001 0.00000 0.00002 1.88158 A6 1.88416 -0.00000 -0.00000 0.00000 -0.00000 1.88416 A7 1.96307 0.00027 -0.00005 -0.00001 -0.00006 1.96301 A8 1.96568 -0.00097 -0.00001 0.00003 0.00002 1.96570 A9 1.86651 0.00079 -0.00002 0.00002 0.00000 1.86651 A10 1.98761 0.00008 0.00001 0.00004 0.00005 1.98766 A11 1.79534 0.00002 0.00005 -0.00002 0.00004 1.79538 A12 1.87048 -0.00005 0.00003 -0.00008 -0.00004 1.87043 A13 1.99893 -0.00000 -0.00000 0.00002 0.00002 1.99894 A14 1.95119 0.00053 0.00002 0.00006 0.00008 1.95127 A15 1.95988 -0.00053 0.00001 -0.00007 -0.00005 1.95983 A16 1.80296 0.00094 -0.00004 0.00003 -0.00001 1.80295 A17 1.82466 -0.00092 0.00003 -0.00003 0.00001 1.82467 A18 1.91594 -0.00000 -0.00003 -0.00002 -0.00005 1.91589 A19 1.92413 0.00000 0.00000 -0.00001 -0.00000 1.92412 A20 1.93996 -0.00000 -0.00000 0.00001 0.00001 1.93997 A21 1.94568 0.00000 0.00000 -0.00001 -0.00000 1.94568 A22 1.88628 -0.00000 -0.00000 0.00000 0.00000 1.88628 A23 1.88403 -0.00000 -0.00001 -0.00002 -0.00003 1.88400 A24 1.88161 0.00000 0.00001 0.00001 0.00002 1.88163 D1 -3.04247 -0.00037 0.00010 -0.00011 -0.00001 -3.04247 D2 0.96616 0.00014 0.00015 -0.00018 -0.00003 0.96613 D3 -1.08410 0.00024 0.00013 -0.00012 0.00001 -1.08409 D4 -0.94862 -0.00038 0.00009 -0.00013 -0.00004 -0.94865 D5 3.06001 0.00013 0.00014 -0.00020 -0.00006 3.05995 D6 1.00975 0.00024 0.00012 -0.00014 -0.00002 1.00973 D7 1.15134 -0.00038 0.00009 -0.00012 -0.00003 1.15132 D8 -1.12321 0.00014 0.00013 -0.00019 -0.00006 -1.12327 D9 3.10971 0.00024 0.00011 -0.00013 -0.00001 3.10970 D10 -1.31947 0.00254 -0.00000 0.00000 0.00000 -1.31947 D11 2.92071 0.00095 0.00004 -0.00010 -0.00006 2.92065 D12 0.75823 0.00094 0.00006 -0.00007 -0.00002 0.75821 D13 0.94386 0.00149 -0.00006 0.00007 0.00001 0.94387 D14 -1.09916 -0.00011 -0.00002 -0.00003 -0.00004 -1.09920 D15 3.02155 -0.00012 -0.00001 0.00000 -0.00000 3.02155 D16 2.96169 0.00148 0.00001 -0.00001 0.00000 2.96170 D17 0.91868 -0.00011 0.00006 -0.00011 -0.00005 0.91863 D18 -1.24380 -0.00012 0.00007 -0.00008 -0.00001 -1.24381 D19 -1.04121 -0.00028 0.00019 0.00011 0.00030 -1.04091 D20 1.05006 -0.00028 0.00018 0.00012 0.00030 1.05036 D21 -3.13336 -0.00027 0.00019 0.00014 0.00034 -3.13303 D22 2.97996 0.00016 0.00027 0.00006 0.00033 2.98029 D23 -1.21196 0.00016 0.00026 0.00007 0.00033 -1.21163 D24 0.88781 0.00016 0.00027 0.00009 0.00036 0.88817 D25 1.00671 0.00012 0.00018 0.00011 0.00028 1.00699 D26 3.09797 0.00012 0.00017 0.00011 0.00029 3.09826 D27 -1.08545 0.00012 0.00018 0.00014 0.00032 -1.08513 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000498 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-3.961791D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5315 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0922 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0927 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5241 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5297 -DE/DX = 0.0 ! ! R7 R(2,12) 1.1009 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9982 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0869 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0866 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0922 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0912 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.66 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.2888 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.0848 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.9031 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.8059 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9546 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.4757 -DE/DX = 0.0003 ! ! A8 A(1,2,5) 112.6251 -DE/DX = -0.001 ! ! A9 A(1,2,12) 106.943 -DE/DX = 0.0008 ! ! A10 A(3,2,5) 113.8819 -DE/DX = 0.0001 ! ! A11 A(3,2,12) 102.8656 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.1703 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.5301 -DE/DX = 0.0 ! ! A14 A(2,3,13) 111.7948 -DE/DX = 0.0005 ! ! A15 A(2,3,14) 112.2931 -DE/DX = -0.0005 ! ! A16 A(4,3,13) 103.3019 -DE/DX = 0.0009 ! ! A17 A(4,3,14) 104.5455 -DE/DX = -0.0009 ! ! A18 A(13,3,14) 109.7753 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.2443 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.1515 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.4795 -DE/DX = 0.0 ! ! A22 A(9,5,10) 108.0759 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.9469 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.8082 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -174.3205 -DE/DX = -0.0004 ! ! D2 D(6,1,2,5) 55.357 -DE/DX = 0.0001 ! ! D3 D(6,1,2,12) -62.1145 -DE/DX = 0.0002 ! ! D4 D(7,1,2,3) -54.3519 -DE/DX = -0.0004 ! ! D5 D(7,1,2,5) 175.3256 -DE/DX = 0.0001 ! ! D6 D(7,1,2,12) 57.8541 -DE/DX = 0.0002 ! ! D7 D(8,1,2,3) 65.9672 -DE/DX = -0.0004 ! ! D8 D(8,1,2,5) -64.3554 -DE/DX = 0.0001 ! ! D9 D(8,1,2,12) 178.1732 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) -75.5999 -DE/DX = 0.0025 ! ! D11 D(1,2,3,13) 167.3441 -DE/DX = 0.0009 ! ! D12 D(1,2,3,14) 43.4434 -DE/DX = 0.0009 ! ! D13 D(5,2,3,4) 54.079 -DE/DX = 0.0015 ! ! D14 D(5,2,3,13) -62.977 -DE/DX = -0.0001 ! ! D15 D(5,2,3,14) 173.1223 -DE/DX = -0.0001 ! ! D16 D(12,2,3,4) 169.6924 -DE/DX = 0.0015 ! ! D17 D(12,2,3,13) 52.6364 -DE/DX = -0.0001 ! ! D18 D(12,2,3,14) -71.2643 -DE/DX = -0.0001 ! ! D19 D(1,2,5,9) -59.6567 -DE/DX = -0.0003 ! ! D20 D(1,2,5,10) 60.1638 -DE/DX = -0.0003 ! ! D21 D(1,2,5,11) -179.5285 -DE/DX = -0.0003 ! ! D22 D(3,2,5,9) 170.7393 -DE/DX = 0.0002 ! ! D23 D(3,2,5,10) -69.4402 -DE/DX = 0.0002 ! ! D24 D(3,2,5,11) 50.8675 -DE/DX = 0.0002 ! ! D25 D(12,2,5,9) 57.6801 -DE/DX = 0.0001 ! ! D26 D(12,2,5,10) 177.5007 -DE/DX = 0.0001 ! ! D27 D(12,2,5,11) -62.1916 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00782773 RMS(Int)= 0.00625112 Iteration 2 RMS(Cart)= 0.00006943 RMS(Int)= 0.00625091 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00625091 Iteration 1 RMS(Cart)= 0.00495797 RMS(Int)= 0.00395935 Iteration 2 RMS(Cart)= 0.00314033 RMS(Int)= 0.00439493 Iteration 3 RMS(Cart)= 0.00198879 RMS(Int)= 0.00503848 Iteration 4 RMS(Cart)= 0.00125941 RMS(Int)= 0.00554451 Iteration 5 RMS(Cart)= 0.00079749 RMS(Int)= 0.00589395 Iteration 6 RMS(Cart)= 0.00050498 RMS(Int)= 0.00612475 Iteration 7 RMS(Cart)= 0.00031975 RMS(Int)= 0.00627427 Iteration 8 RMS(Cart)= 0.00020246 RMS(Int)= 0.00637019 Iteration 9 RMS(Cart)= 0.00012819 RMS(Int)= 0.00643141 Iteration 10 RMS(Cart)= 0.00008117 RMS(Int)= 0.00647035 Iteration 11 RMS(Cart)= 0.00005139 RMS(Int)= 0.00649508 Iteration 12 RMS(Cart)= 0.00003254 RMS(Int)= 0.00651077 Iteration 13 RMS(Cart)= 0.00002060 RMS(Int)= 0.00652072 Iteration 14 RMS(Cart)= 0.00001305 RMS(Int)= 0.00652702 Iteration 15 RMS(Cart)= 0.00000826 RMS(Int)= 0.00653101 Iteration 16 RMS(Cart)= 0.00000523 RMS(Int)= 0.00653354 Iteration 17 RMS(Cart)= 0.00000331 RMS(Int)= 0.00653514 Iteration 18 RMS(Cart)= 0.00000210 RMS(Int)= 0.00653616 Iteration 19 RMS(Cart)= 0.00000133 RMS(Int)= 0.00653680 Iteration 20 RMS(Cart)= 0.00000084 RMS(Int)= 0.00653720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061633 -1.006187 0.081585 2 6 0 0.124303 0.059180 1.166034 3 6 0 1.562031 0.153600 1.662943 4 35 0 2.150896 -1.383406 2.796111 5 6 0 -0.910138 -0.098939 2.281804 6 1 0 -1.080183 -0.981732 -0.312023 7 1 0 0.625050 -0.846504 -0.753335 8 1 0 0.118947 -2.007925 0.479457 9 1 0 -1.920037 -0.000285 1.877645 10 1 0 -0.829883 -1.077840 2.757338 11 1 0 -0.781948 0.660755 3.056953 12 1 0 -0.042349 1.045964 0.707198 13 1 0 1.732415 1.031233 2.281148 14 1 0 2.270639 0.140991 0.839257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531537 0.000000 3 C 2.545993 1.524105 0.000000 4 Br 3.522248 2.974103 1.998304 0.000000 5 C 2.526662 1.529709 2.560933 3.359211 0.000000 6 H 1.092231 2.172311 3.488662 4.501301 2.745210 7 H 1.092759 2.180593 2.777866 3.900646 3.482487 8 H 1.092882 2.178150 2.855752 3.144158 2.819876 9 H 2.773326 2.165468 3.492073 4.396487 1.092233 10 H 2.784779 2.176128 2.904375 2.996651 1.091248 11 H 3.485737 2.181458 2.773933 3.584440 1.092897 12 H 2.145480 1.100930 2.069733 3.882746 2.131489 13 H 3.493961 2.185039 1.086945 2.504156 2.874086 14 H 2.707319 2.172610 1.086620 2.483425 3.500835 6 7 8 9 10 6 H 0.000000 7 H 1.766596 0.000000 8 H 1.765623 1.767714 0.000000 9 H 2.542291 3.757075 3.184809 0.000000 10 H 3.081049 3.807252 2.637059 1.767320 0.000000 11 H 3.759881 4.332409 3.817978 1.767197 1.764874 12 H 2.495488 2.481936 3.066614 2.447509 3.055132 13 H 4.322878 3.736341 3.884051 3.816707 3.352658 14 H 3.716714 2.493884 3.062200 4.319719 3.844193 11 12 13 14 11 H 0.000000 12 H 2.493340 0.000000 13 H 2.657282 2.372198 0.000000 14 H 3.808755 2.487233 1.777995 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6187587 1.6072907 1.5000007 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 333.5147156720 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.21D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.018537 0.027019 -0.006189 Rot= 0.999970 -0.005980 -0.004833 0.000916 Ang= -0.89 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) = -2732.04917405 A.U. after 9 cycles NFock= 9 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001299780 -0.000030321 -0.000133763 2 6 -0.001215312 0.000159525 -0.000314997 3 6 0.000123480 -0.001780430 -0.000950366 4 35 -0.000140010 0.000048112 -0.000085924 5 6 0.000341051 0.001519373 0.001581380 6 1 0.000095901 0.000199906 0.000083979 7 1 0.000018109 -0.000314596 -0.000335153 8 1 0.000053566 0.000398387 0.000171094 9 1 0.000058688 -0.000006409 0.000047575 10 1 0.000116014 -0.000059855 -0.000019201 11 1 -0.000240987 0.000024657 0.000266980 12 1 -0.000068974 -0.000825635 -0.001152874 13 1 -0.000580635 -0.000847781 0.001041374 14 1 0.000139329 0.001515067 -0.000200104 ------------------------------------------------------------------- Cartesian Forces: Max 0.001780430 RMS 0.000680961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002190709 RMS 0.000567368 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 81 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00228 0.00319 0.01568 0.03896 0.04204 Eigenvalues --- 0.04316 0.04560 0.04579 0.04714 0.04875 Eigenvalues --- 0.04985 0.10876 0.12043 0.12422 0.12595 Eigenvalues --- 0.13120 0.14383 0.14514 0.14924 0.17127 Eigenvalues --- 0.17827 0.18607 0.23758 0.27999 0.28743 Eigenvalues --- 0.31245 0.33250 0.33364 0.33583 0.33841 Eigenvalues --- 0.34043 0.34196 0.34303 0.34796 0.35219 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.70084330D-04 EMin= 2.27642327D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01974155 RMS(Int)= 0.00029999 Iteration 2 RMS(Cart)= 0.00030087 RMS(Int)= 0.00004808 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004808 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89419 -0.00020 0.00000 -0.00041 -0.00041 2.89378 R2 2.06402 -0.00012 0.00000 -0.00005 -0.00005 2.06397 R3 2.06502 0.00022 0.00000 0.00019 0.00019 2.06521 R4 2.06525 -0.00029 0.00000 -0.00070 -0.00070 2.06455 R5 2.88014 -0.00056 0.00000 -0.00180 -0.00180 2.87834 R6 2.89073 0.00103 0.00000 0.00074 0.00074 2.89147 R7 2.08046 -0.00025 0.00000 0.00007 0.00007 2.08052 R8 3.77625 -0.00013 0.00000 -0.00041 -0.00041 3.77584 R9 2.05403 -0.00018 0.00000 0.00013 0.00013 2.05416 R10 2.05341 0.00022 0.00000 0.00023 0.00023 2.05365 R11 2.06402 -0.00007 0.00000 0.00002 0.00002 2.06404 R12 2.06216 0.00005 0.00000 0.00023 0.00023 2.06239 R13 2.06528 0.00018 0.00000 0.00014 0.00014 2.06542 A1 1.93137 -0.00028 0.00000 -0.00098 -0.00098 1.93039 A2 1.94235 0.00071 0.00000 0.00081 0.00081 1.94316 A3 1.93881 -0.00053 0.00000 -0.00032 -0.00032 1.93850 A4 1.88325 -0.00014 0.00000 -0.00019 -0.00019 1.88306 A5 1.88158 0.00032 0.00000 0.00093 0.00093 1.88251 A6 1.88417 -0.00007 0.00000 -0.00023 -0.00023 1.88394 A7 1.96977 -0.00102 0.00000 -0.00431 -0.00436 1.96542 A8 1.94172 0.00219 0.00000 0.02146 0.02149 1.96321 A9 1.88600 -0.00062 0.00000 -0.01595 -0.01599 1.87001 A10 1.98942 -0.00134 0.00000 -0.00652 -0.00654 1.98288 A11 1.79584 0.00097 0.00000 0.00063 0.00056 1.79640 A12 1.86950 -0.00025 0.00000 0.00214 0.00221 1.87171 A13 1.99897 -0.00027 0.00000 -0.00180 -0.00196 1.99701 A14 1.96419 -0.00048 0.00000 -0.01093 -0.01101 1.95318 A15 1.94690 0.00044 0.00000 0.01115 0.01111 1.95801 A16 1.82588 -0.00012 0.00000 -0.01832 -0.01851 1.80737 A17 1.80159 0.00045 0.00000 0.02049 0.02037 1.82196 A18 1.91588 0.00003 0.00000 0.00030 0.00035 1.91623 A19 1.92412 -0.00002 0.00000 0.00123 0.00123 1.92535 A20 1.93997 -0.00026 0.00000 -0.00055 -0.00055 1.93942 A21 1.94568 0.00049 0.00000 -0.00026 -0.00026 1.94542 A22 1.88628 0.00007 0.00000 -0.00048 -0.00048 1.88580 A23 1.88401 -0.00019 0.00000 -0.00049 -0.00049 1.88351 A24 1.88163 -0.00011 0.00000 0.00053 0.00053 1.88216 D1 -3.05188 -0.00042 0.00000 0.01311 0.01310 -3.03879 D2 0.96951 0.00040 0.00000 0.00715 0.00710 0.97660 D3 -1.07808 -0.00016 0.00000 0.00204 0.00211 -1.07597 D4 -0.95807 -0.00031 0.00000 0.01275 0.01274 -0.94533 D5 3.06332 0.00051 0.00000 0.00679 0.00674 3.07006 D6 1.01573 -0.00005 0.00000 0.00168 0.00175 1.01748 D7 1.14191 -0.00028 0.00000 0.01279 0.01278 1.15469 D8 -1.11988 0.00054 0.00000 0.00683 0.00678 -1.11311 D9 3.11571 -0.00002 0.00000 0.00172 0.00179 3.11750 D10 -1.25664 -0.00039 0.00000 0.00000 0.00001 -1.25663 D11 2.94397 0.00033 0.00000 0.03379 0.03373 2.97770 D12 0.78159 0.00032 0.00000 0.03312 0.03316 0.81475 D13 0.98050 0.00059 0.00000 0.02057 0.02056 1.00106 D14 -1.10207 0.00131 0.00000 0.05437 0.05429 -1.04779 D15 3.01873 0.00130 0.00000 0.05369 0.05371 3.07244 D16 2.99831 0.00025 0.00000 0.02045 0.02047 3.01879 D17 0.91573 0.00097 0.00000 0.05424 0.05420 0.96994 D18 -1.24665 0.00096 0.00000 0.05356 0.05363 -1.19302 D19 -1.04767 -0.00025 0.00000 0.01343 0.01340 -1.03426 D20 1.04360 -0.00034 0.00000 0.01328 0.01326 1.05685 D21 -3.13979 -0.00031 0.00000 0.01340 0.01337 -3.12642 D22 2.98413 0.00039 0.00000 0.00600 0.00598 2.99011 D23 -1.20780 0.00030 0.00000 0.00585 0.00584 -1.20196 D24 0.89200 0.00032 0.00000 0.00597 0.00595 0.89795 D25 1.00993 0.00006 0.00000 0.00734 0.00738 1.01731 D26 3.10119 -0.00003 0.00000 0.00720 0.00724 3.10843 D27 -1.08220 -0.00001 0.00000 0.00732 0.00735 -1.07485 Item Value Threshold Converged? Maximum Force 0.002042 0.000450 NO RMS Force 0.000566 0.000300 NO Maximum Displacement 0.065538 0.001800 NO RMS Displacement 0.019755 0.001200 NO Predicted change in Energy=-1.883182D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058433 -1.010925 0.074585 2 6 0 0.119663 0.049933 1.164450 3 6 0 1.557318 0.146603 1.658212 4 35 0 2.150914 -1.396475 2.780227 5 6 0 -0.906924 -0.089841 2.290411 6 1 0 -1.073267 -0.981629 -0.328114 7 1 0 0.636212 -0.850524 -0.753715 8 1 0 0.116041 -2.014042 0.470693 9 1 0 -1.920312 -0.000324 1.892879 10 1 0 -0.821231 -1.060209 2.782484 11 1 0 -0.774429 0.684030 3.050776 12 1 0 -0.045139 1.030878 0.692525 13 1 0 1.706364 1.005759 2.307239 14 1 0 2.271332 0.175672 0.839463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531320 0.000000 3 C 2.541337 1.523154 0.000000 4 Br 3.514308 2.971332 1.998090 0.000000 5 C 2.545234 1.530101 2.555009 3.361188 0.000000 6 H 1.092206 2.171394 3.484018 4.497691 2.771215 7 H 1.092860 2.181055 2.767686 3.883443 3.496657 8 H 1.092513 2.177453 2.855847 3.139433 2.839081 9 H 2.791791 2.166709 3.488633 4.394485 1.092245 10 H 2.813717 2.176173 2.894456 2.991108 1.091371 11 H 3.499033 2.181675 2.768592 3.599906 1.092971 12 H 2.133304 1.100966 2.069387 3.882421 2.133525 13 H 3.488017 2.176509 1.087014 2.488387 2.833708 14 H 2.724125 2.179704 1.086743 2.500542 3.503864 6 7 8 9 10 6 H 0.000000 7 H 1.766535 0.000000 8 H 1.765906 1.767350 0.000000 9 H 2.571624 3.776653 3.197562 0.000000 10 H 3.121781 3.830510 2.670703 1.767125 0.000000 11 H 3.778971 4.338077 3.837884 1.766951 1.765372 12 H 2.479706 2.468911 3.057242 2.453671 3.056614 13 H 4.315223 3.736368 3.875722 3.786380 3.298912 14 H 3.726785 2.502980 3.094530 4.325568 3.855733 11 12 13 14 11 H 0.000000 12 H 2.492692 0.000000 13 H 2.609730 2.382371 0.000000 14 H 3.798025 2.473663 1.778370 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5897038 1.6131552 1.5007630 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 333.5907403470 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.33D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.008384 0.002652 -0.004413 Rot= 0.999997 -0.001431 -0.001530 0.001249 Ang= -0.28 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04936133 A.U. after 9 cycles NFock= 9 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000375550 -0.001207766 0.001252383 2 6 0.000641831 0.001520526 -0.002378431 3 6 -0.000720221 0.000523790 0.002234561 4 35 0.000427279 -0.000657301 -0.001147916 5 6 -0.000002957 -0.000017859 0.000005763 6 1 -0.000005085 -0.000010733 -0.000003206 7 1 0.000008053 -0.000006706 0.000022315 8 1 -0.000003886 -0.000016890 0.000022223 9 1 0.000017181 -0.000018841 0.000003057 10 1 0.000001557 -0.000014701 0.000015868 11 1 0.000011344 -0.000013248 -0.000003733 12 1 0.000002952 -0.000049157 -0.000048757 13 1 -0.000028567 -0.000046976 -0.000001129 14 1 0.000026067 0.000015861 0.000027003 ------------------------------------------------------------------- Cartesian Forces: Max 0.002378431 RMS 0.000677541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001760917 RMS 0.000364320 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 81 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.87D-04 DEPred=-1.88D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 1.0163D+00 4.0222D-01 Trust test= 9.95D-01 RLast= 1.34D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00319 0.01602 0.03861 0.04191 Eigenvalues --- 0.04316 0.04555 0.04578 0.04714 0.04875 Eigenvalues --- 0.04989 0.10866 0.12043 0.12413 0.12590 Eigenvalues --- 0.13097 0.14386 0.14515 0.14921 0.17130 Eigenvalues --- 0.17838 0.18613 0.23780 0.28014 0.28753 Eigenvalues --- 0.31264 0.33256 0.33365 0.33585 0.33837 Eigenvalues --- 0.34043 0.34199 0.34302 0.34795 0.35207 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.26034107D-07 EMin= 2.27576280D-03 Quartic linear search produced a step of 0.01221. Iteration 1 RMS(Cart)= 0.00099630 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000062 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89378 -0.00002 -0.00001 0.00006 0.00005 2.89383 R2 2.06397 0.00001 -0.00000 0.00000 0.00000 2.06397 R3 2.06521 -0.00001 0.00000 -0.00004 -0.00004 2.06517 R4 2.06455 0.00002 -0.00001 0.00008 0.00007 2.06462 R5 2.87834 0.00007 -0.00002 0.00036 0.00034 2.87868 R6 2.89147 0.00000 0.00001 -0.00004 -0.00003 2.89144 R7 2.08052 -0.00002 0.00000 -0.00011 -0.00011 2.08041 R8 3.77584 -0.00001 -0.00000 -0.00006 -0.00006 3.77578 R9 2.05416 -0.00004 0.00000 -0.00009 -0.00009 2.05407 R10 2.05365 -0.00000 0.00000 -0.00004 -0.00003 2.05361 R11 2.06404 -0.00002 0.00000 -0.00005 -0.00005 2.06400 R12 2.06239 0.00002 0.00000 0.00004 0.00004 2.06244 R13 2.06542 -0.00001 0.00000 -0.00004 -0.00004 2.06538 A1 1.93039 0.00002 -0.00001 0.00015 0.00014 1.93053 A2 1.94316 -0.00001 0.00001 -0.00004 -0.00003 1.94313 A3 1.93850 -0.00002 -0.00000 -0.00017 -0.00017 1.93832 A4 1.88306 0.00001 -0.00000 0.00017 0.00017 1.88322 A5 1.88251 -0.00000 0.00001 -0.00007 -0.00006 1.88246 A6 1.88394 0.00001 -0.00000 -0.00004 -0.00005 1.88389 A7 1.96542 0.00021 -0.00005 -0.00012 -0.00017 1.96525 A8 1.96321 -0.00070 0.00026 -0.00052 -0.00026 1.96295 A9 1.87001 0.00053 -0.00020 -0.00008 -0.00027 1.86974 A10 1.98288 0.00002 -0.00008 -0.00013 -0.00021 1.98266 A11 1.79640 0.00003 0.00001 0.00036 0.00036 1.79676 A12 1.87171 0.00001 0.00003 0.00063 0.00066 1.87236 A13 1.99701 -0.00003 -0.00002 -0.00001 -0.00004 1.99697 A14 1.95318 0.00033 -0.00013 -0.00030 -0.00043 1.95275 A15 1.95801 -0.00029 0.00014 0.00047 0.00061 1.95861 A16 1.80737 0.00066 -0.00023 -0.00017 -0.00040 1.80697 A17 1.82196 -0.00065 0.00025 -0.00004 0.00020 1.82217 A18 1.91623 -0.00001 0.00000 0.00003 0.00004 1.91627 A19 1.92535 0.00000 0.00001 0.00001 0.00002 1.92537 A20 1.93942 0.00000 -0.00001 -0.00011 -0.00011 1.93930 A21 1.94542 -0.00001 -0.00000 0.00007 0.00007 1.94549 A22 1.88580 -0.00001 -0.00001 -0.00007 -0.00008 1.88572 A23 1.88351 0.00001 -0.00001 0.00015 0.00014 1.88366 A24 1.88216 -0.00000 0.00001 -0.00004 -0.00004 1.88212 D1 -3.03879 -0.00029 0.00016 0.00140 0.00156 -3.03722 D2 0.97660 0.00012 0.00009 0.00215 0.00224 0.97884 D3 -1.07597 0.00016 0.00003 0.00173 0.00175 -1.07422 D4 -0.94533 -0.00027 0.00016 0.00169 0.00185 -0.94348 D5 3.07006 0.00013 0.00008 0.00244 0.00252 3.07258 D6 1.01748 0.00018 0.00002 0.00202 0.00204 1.01952 D7 1.15469 -0.00028 0.00016 0.00150 0.00165 1.15634 D8 -1.11311 0.00012 0.00008 0.00225 0.00233 -1.11078 D9 3.11750 0.00017 0.00002 0.00182 0.00184 3.11934 D10 -1.25663 0.00176 0.00000 0.00000 -0.00000 -1.25663 D11 2.97770 0.00069 0.00041 0.00045 0.00086 2.97856 D12 0.81475 0.00067 0.00040 0.00028 0.00069 0.81543 D13 1.00106 0.00099 0.00025 -0.00096 -0.00071 1.00036 D14 -1.04779 -0.00008 0.00066 -0.00051 0.00016 -1.04763 D15 3.07244 -0.00010 0.00066 -0.00068 -0.00002 3.07242 D16 3.01879 0.00103 0.00025 -0.00006 0.00019 3.01898 D17 0.96994 -0.00004 0.00066 0.00039 0.00105 0.97099 D18 -1.19302 -0.00006 0.00065 0.00022 0.00088 -1.19214 D19 -1.03426 -0.00018 0.00016 0.00081 0.00097 -1.03329 D20 1.05685 -0.00019 0.00016 0.00065 0.00081 1.05767 D21 -3.12642 -0.00020 0.00016 0.00057 0.00074 -3.12568 D22 2.99011 0.00013 0.00007 0.00156 0.00163 2.99174 D23 -1.20196 0.00012 0.00007 0.00140 0.00147 -1.20049 D24 0.89795 0.00012 0.00007 0.00132 0.00139 0.89935 D25 1.01731 0.00008 0.00009 0.00082 0.00091 1.01822 D26 3.10843 0.00007 0.00009 0.00066 0.00075 3.10917 D27 -1.07485 0.00006 0.00009 0.00058 0.00067 -1.07418 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.003898 0.001800 NO RMS Displacement 0.000996 0.001200 YES Predicted change in Energy=-2.329385D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058735 -1.010686 0.074544 2 6 0 0.119522 0.050324 1.164274 3 6 0 1.557425 0.146659 1.657935 4 35 0 2.150620 -1.396464 2.780041 5 6 0 -0.906657 -0.090007 2.290515 6 1 0 -1.073056 -0.980346 -0.329374 7 1 0 0.637217 -0.851591 -0.752885 8 1 0 0.113978 -2.013862 0.471378 9 1 0 -1.920216 -0.001895 1.893174 10 1 0 -0.819747 -1.060111 2.782943 11 1 0 -0.774807 0.684260 3.050562 12 1 0 -0.045350 1.031026 0.692007 13 1 0 1.706112 1.005441 2.307457 14 1 0 2.271803 0.176159 0.839543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531348 0.000000 3 C 2.541367 1.523334 0.000000 4 Br 3.514226 2.971407 1.998057 0.000000 5 C 2.545025 1.530084 2.554969 3.360567 0.000000 6 H 1.092208 2.171522 3.484102 4.498188 2.772041 7 H 1.092840 2.181045 2.766828 3.881860 3.496548 8 H 1.092552 2.177383 2.856450 3.139906 2.837635 9 H 2.791091 2.166692 3.488752 4.393525 1.092220 10 H 2.813718 2.176093 2.893593 2.989351 1.091394 11 H 3.498897 2.181692 2.769066 3.600099 1.092952 12 H 2.133080 1.100907 2.069785 3.882638 2.133962 13 H 3.487886 2.176324 1.086965 2.487986 2.833171 14 H 2.724927 2.180275 1.086726 2.500672 3.504108 6 7 8 9 10 6 H 0.000000 7 H 1.766627 0.000000 8 H 1.765902 1.767335 0.000000 9 H 2.571920 3.776782 3.194912 0.000000 10 H 3.123627 3.829923 2.669235 1.767072 0.000000 11 H 3.779396 4.338071 3.836924 1.767007 1.765352 12 H 2.478915 2.469385 3.057026 2.454557 3.056887 13 H 4.315090 3.735880 3.875857 3.786372 3.297356 14 H 3.727191 2.502792 3.096440 4.326068 3.855236 11 12 13 14 11 H 0.000000 12 H 2.493017 0.000000 13 H 2.609659 2.382845 0.000000 14 H 3.798500 2.474220 1.778338 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5898061 1.6133382 1.5009977 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 333.6023140180 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.33D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000275 0.000305 -0.000147 Rot= 1.000000 -0.000014 -0.000009 0.000026 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04936158 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000358959 -0.001253641 0.001284341 2 6 0.000737972 0.001383004 -0.002415669 3 6 -0.000826435 0.000564993 0.002296507 4 35 0.000443034 -0.000679371 -0.001165808 5 6 0.000001348 -0.000004159 -0.000002473 6 1 -0.000002338 -0.000001608 -0.000001205 7 1 -0.000000639 -0.000001383 0.000001383 8 1 -0.000001194 -0.000001846 0.000001935 9 1 0.000002173 -0.000000301 0.000001387 10 1 0.000001049 0.000001015 0.000002746 11 1 0.000004588 -0.000000691 0.000002272 12 1 0.000001082 -0.000004002 -0.000002782 13 1 -0.000001733 -0.000000745 -0.000003649 14 1 0.000000053 -0.000001264 0.000001016 ------------------------------------------------------------------- Cartesian Forces: Max 0.002415669 RMS 0.000688960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001790569 RMS 0.000369741 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 81 out of 101 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= -2.46D-07 DEPred=-2.33D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 7.23D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00229 0.00316 0.01613 0.03800 0.04152 Eigenvalues --- 0.04315 0.04563 0.04580 0.04695 0.04858 Eigenvalues --- 0.04981 0.10868 0.12042 0.12403 0.12596 Eigenvalues --- 0.12998 0.14345 0.14483 0.14922 0.17147 Eigenvalues --- 0.17837 0.18567 0.23356 0.28023 0.28765 Eigenvalues --- 0.31483 0.33246 0.33378 0.33628 0.33805 Eigenvalues --- 0.34038 0.34195 0.34311 0.34733 0.35187 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.18643079D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02692 -0.02692 Iteration 1 RMS(Cart)= 0.00010834 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89383 -0.00000 0.00000 -0.00001 -0.00001 2.89382 R2 2.06397 0.00000 0.00000 0.00000 0.00000 2.06398 R3 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R4 2.06462 0.00000 0.00000 0.00000 0.00001 2.06463 R5 2.87868 -0.00001 0.00001 -0.00001 -0.00000 2.87868 R6 2.89144 -0.00000 -0.00000 0.00000 -0.00000 2.89144 R7 2.08041 -0.00000 -0.00000 -0.00001 -0.00001 2.08040 R8 3.77578 0.00000 -0.00000 0.00002 0.00002 3.77580 R9 2.05407 -0.00000 -0.00000 -0.00000 -0.00001 2.05406 R10 2.05361 -0.00000 -0.00000 -0.00000 -0.00000 2.05361 R11 2.06400 -0.00000 -0.00000 -0.00001 -0.00001 2.06399 R12 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R13 2.06538 0.00000 -0.00000 0.00000 0.00000 2.06538 A1 1.93053 0.00000 0.00000 0.00001 0.00001 1.93054 A2 1.94313 -0.00000 -0.00000 0.00000 0.00000 1.94314 A3 1.93832 -0.00000 -0.00000 -0.00001 -0.00001 1.93831 A4 1.88322 -0.00000 0.00000 -0.00000 0.00000 1.88323 A5 1.88246 -0.00000 -0.00000 -0.00000 -0.00001 1.88245 A6 1.88389 0.00000 -0.00000 -0.00000 -0.00000 1.88389 A7 1.96525 0.00021 -0.00000 0.00004 0.00003 1.96528 A8 1.96295 -0.00069 -0.00001 -0.00003 -0.00003 1.96292 A9 1.86974 0.00055 -0.00001 0.00001 0.00000 1.86974 A10 1.98266 0.00004 -0.00001 -0.00007 -0.00007 1.98259 A11 1.79676 0.00001 0.00001 0.00002 0.00003 1.79679 A12 1.87236 -0.00002 0.00002 0.00004 0.00006 1.87242 A13 1.99697 -0.00001 -0.00000 -0.00002 -0.00002 1.99695 A14 1.95275 0.00037 -0.00001 -0.00001 -0.00003 1.95272 A15 1.95861 -0.00036 0.00002 0.00002 0.00004 1.95865 A16 1.80697 0.00067 -0.00001 0.00003 0.00001 1.80699 A17 1.82217 -0.00065 0.00001 -0.00001 -0.00001 1.82216 A18 1.91627 0.00000 0.00000 0.00001 0.00001 1.91627 A19 1.92537 0.00000 0.00000 0.00002 0.00003 1.92540 A20 1.93930 0.00000 -0.00000 -0.00001 -0.00002 1.93928 A21 1.94549 -0.00000 0.00000 -0.00001 -0.00001 1.94548 A22 1.88572 -0.00000 -0.00000 0.00000 0.00000 1.88572 A23 1.88366 0.00000 0.00000 0.00003 0.00003 1.88369 A24 1.88212 -0.00000 -0.00000 -0.00003 -0.00003 1.88209 D1 -3.03722 -0.00027 0.00004 0.00005 0.00009 -3.03714 D2 0.97884 0.00010 0.00006 0.00013 0.00019 0.97903 D3 -1.07422 0.00017 0.00005 0.00009 0.00014 -1.07408 D4 -0.94348 -0.00027 0.00005 0.00005 0.00010 -0.94338 D5 3.07258 0.00010 0.00007 0.00014 0.00021 3.07279 D6 1.01952 0.00017 0.00005 0.00010 0.00016 1.01967 D7 1.15634 -0.00027 0.00004 0.00005 0.00009 1.15643 D8 -1.11078 0.00010 0.00006 0.00014 0.00020 -1.11058 D9 3.11934 0.00017 0.00005 0.00010 0.00015 3.11949 D10 -1.25663 0.00179 -0.00000 0.00000 -0.00000 -1.25663 D11 2.97856 0.00067 0.00002 -0.00001 0.00002 2.97858 D12 0.81543 0.00066 0.00002 -0.00002 -0.00000 0.81543 D13 1.00036 0.00104 -0.00002 -0.00007 -0.00009 1.00027 D14 -1.04763 -0.00008 0.00000 -0.00007 -0.00007 -1.04770 D15 3.07242 -0.00009 -0.00000 -0.00009 -0.00009 3.07234 D16 3.01898 0.00104 0.00001 -0.00004 -0.00003 3.01894 D17 0.97099 -0.00008 0.00003 -0.00004 -0.00002 0.97097 D18 -1.19214 -0.00009 0.00002 -0.00006 -0.00003 -1.19218 D19 -1.03329 -0.00019 0.00003 -0.00020 -0.00017 -1.03346 D20 1.05767 -0.00019 0.00002 -0.00019 -0.00016 1.05750 D21 -3.12568 -0.00019 0.00002 -0.00024 -0.00022 -3.12591 D22 2.99174 0.00011 0.00004 -0.00016 -0.00012 2.99162 D23 -1.20049 0.00011 0.00004 -0.00015 -0.00011 -1.20060 D24 0.89935 0.00010 0.00004 -0.00021 -0.00017 0.89918 D25 1.01822 0.00008 0.00002 -0.00018 -0.00016 1.01806 D26 3.10917 0.00008 0.00002 -0.00017 -0.00015 3.10903 D27 -1.07418 0.00008 0.00002 -0.00022 -0.00021 -1.07438 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000334 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-2.345236D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5313 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0922 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0928 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0926 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5233 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5301 -DE/DX = 0.0 ! ! R7 R(2,12) 1.1009 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9981 -DE/DX = 0.0 ! ! R9 R(3,13) 1.087 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0867 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0922 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0914 -DE/DX = 0.0 ! ! R13 R(5,11) 1.093 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.6112 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.3334 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.0577 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.9007 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.8568 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.939 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.6005 -DE/DX = 0.0002 ! ! A8 A(1,2,5) 112.4688 -DE/DX = -0.0007 ! ! A9 A(1,2,12) 107.128 -DE/DX = 0.0006 ! ! A10 A(3,2,5) 113.5983 -DE/DX = 0.0 ! ! A11 A(3,2,12) 102.9467 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.2786 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.418 -DE/DX = 0.0 ! ! A14 A(2,3,13) 111.8842 -DE/DX = 0.0004 ! ! A15 A(2,3,14) 112.2204 -DE/DX = -0.0004 ! ! A16 A(4,3,13) 103.5318 -DE/DX = 0.0007 ! ! A17 A(4,3,14) 104.4024 -DE/DX = -0.0006 ! ! A18 A(13,3,14) 109.7939 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.3158 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.1138 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.4682 -DE/DX = 0.0 ! ! A22 A(9,5,10) 108.0439 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.9256 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.8376 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -174.0201 -DE/DX = -0.0003 ! ! D2 D(6,1,2,5) 56.0835 -DE/DX = 0.0001 ! ! D3 D(6,1,2,12) -61.5484 -DE/DX = 0.0002 ! ! D4 D(7,1,2,3) -54.0576 -DE/DX = -0.0003 ! ! D5 D(7,1,2,5) 176.0459 -DE/DX = 0.0001 ! ! D6 D(7,1,2,12) 58.4141 -DE/DX = 0.0002 ! ! D7 D(8,1,2,3) 66.2535 -DE/DX = -0.0003 ! ! D8 D(8,1,2,5) -63.6429 -DE/DX = 0.0001 ! ! D9 D(8,1,2,12) 178.7252 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) -71.9999 -DE/DX = 0.0018 ! ! D11 D(1,2,3,13) 170.659 -DE/DX = 0.0007 ! ! D12 D(1,2,3,14) 46.7208 -DE/DX = 0.0007 ! ! D13 D(5,2,3,4) 57.3162 -DE/DX = 0.001 ! ! D14 D(5,2,3,13) -60.0249 -DE/DX = -0.0001 ! ! D15 D(5,2,3,14) 176.0368 -DE/DX = -0.0001 ! ! D16 D(12,2,3,4) 172.9746 -DE/DX = 0.001 ! ! D17 D(12,2,3,13) 55.6335 -DE/DX = -0.0001 ! ! D18 D(12,2,3,14) -68.3047 -DE/DX = -0.0001 ! ! D19 D(1,2,5,9) -59.2032 -DE/DX = -0.0002 ! ! D20 D(1,2,5,10) 60.5999 -DE/DX = -0.0002 ! ! D21 D(1,2,5,11) -179.0884 -DE/DX = -0.0002 ! ! D22 D(3,2,5,9) 171.4141 -DE/DX = 0.0001 ! ! D23 D(3,2,5,10) -68.7828 -DE/DX = 0.0001 ! ! D24 D(3,2,5,11) 51.5289 -DE/DX = 0.0001 ! ! D25 D(12,2,5,9) 58.3394 -DE/DX = 0.0001 ! ! D26 D(12,2,5,10) 178.1425 -DE/DX = 0.0001 ! ! D27 D(12,2,5,11) -61.5458 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00783318 RMS(Int)= 0.00625099 Iteration 2 RMS(Cart)= 0.00006983 RMS(Int)= 0.00625077 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00625077 Iteration 1 RMS(Cart)= 0.00496096 RMS(Int)= 0.00395910 Iteration 2 RMS(Cart)= 0.00314197 RMS(Int)= 0.00439466 Iteration 3 RMS(Cart)= 0.00198969 RMS(Int)= 0.00503816 Iteration 4 RMS(Cart)= 0.00125991 RMS(Int)= 0.00554411 Iteration 5 RMS(Cart)= 0.00079776 RMS(Int)= 0.00589348 Iteration 6 RMS(Cart)= 0.00050512 RMS(Int)= 0.00612422 Iteration 7 RMS(Cart)= 0.00031982 RMS(Int)= 0.00627369 Iteration 8 RMS(Cart)= 0.00020249 RMS(Int)= 0.00636958 Iteration 9 RMS(Cart)= 0.00012821 RMS(Int)= 0.00643077 Iteration 10 RMS(Cart)= 0.00008117 RMS(Int)= 0.00646969 Iteration 11 RMS(Cart)= 0.00005139 RMS(Int)= 0.00649441 Iteration 12 RMS(Cart)= 0.00003254 RMS(Int)= 0.00651009 Iteration 13 RMS(Cart)= 0.00002060 RMS(Int)= 0.00652003 Iteration 14 RMS(Cart)= 0.00001304 RMS(Int)= 0.00652633 Iteration 15 RMS(Cart)= 0.00000826 RMS(Int)= 0.00653032 Iteration 16 RMS(Cart)= 0.00000523 RMS(Int)= 0.00653285 Iteration 17 RMS(Cart)= 0.00000331 RMS(Int)= 0.00653445 Iteration 18 RMS(Cart)= 0.00000210 RMS(Int)= 0.00653546 Iteration 19 RMS(Cart)= 0.00000133 RMS(Int)= 0.00653610 Iteration 20 RMS(Cart)= 0.00000084 RMS(Int)= 0.00653651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060321 -1.014890 0.089668 2 6 0 0.124974 0.061875 1.162660 3 6 0 1.558902 0.157800 1.667835 4 35 0 2.168555 -1.422098 2.728494 5 6 0 -0.911195 -0.088627 2.278405 6 1 0 -1.075281 -0.986042 -0.312760 7 1 0 0.634744 -0.871748 -0.741425 8 1 0 0.108527 -2.012665 0.501535 9 1 0 -1.921350 -0.003441 1.871862 10 1 0 -0.824321 -1.060627 2.767090 11 1 0 -0.790239 0.682633 3.043316 12 1 0 -0.038903 1.045364 0.695882 13 1 0 1.714975 1.010467 2.323653 14 1 0 2.269042 0.190904 0.845900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531362 0.000000 3 C 2.547096 1.523336 0.000000 4 Br 3.478090 2.971571 1.998188 0.000000 5 C 2.524385 1.530093 2.556345 3.386087 0.000000 6 H 1.092210 2.171544 3.488560 4.467868 2.747074 7 H 1.092850 2.181068 2.778231 3.833510 3.481750 8 H 1.092566 2.177400 2.859154 3.090604 2.810520 9 H 2.768154 2.166720 3.489953 4.412904 1.092221 10 H 2.784669 2.176090 2.893558 3.014873 1.091395 11 H 3.484021 2.181702 2.772338 3.644649 1.092959 12 H 2.147696 1.100903 2.070130 3.884939 2.133356 13 H 3.499205 2.185369 1.086967 2.507390 2.847248 14 H 2.729791 2.171178 1.086725 2.481136 3.499159 6 7 8 9 10 6 H 0.000000 7 H 1.766637 0.000000 8 H 1.765908 1.767356 0.000000 9 H 2.540455 3.757239 3.167835 0.000000 10 H 3.090957 3.804501 2.628559 1.767073 0.000000 11 H 3.758852 4.332544 3.812225 1.767035 1.765337 12 H 2.493602 2.488969 3.067743 2.454898 3.056465 13 H 4.326922 3.755574 3.878159 3.801971 3.306674 14 H 3.729905 2.513913 3.105178 4.318536 3.850480 11 12 13 14 11 H 0.000000 12 H 2.491290 0.000000 13 H 2.627068 2.393103 0.000000 14 H 3.798636 2.465607 1.778321 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5994154 1.6131524 1.5079446 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 333.7885129430 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.16D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.019223 0.026681 -0.006271 Rot= 0.999970 -0.005883 -0.004968 0.000629 Ang= -0.89 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) = -2732.04941565 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001416568 0.000477418 -0.000699631 2 6 -0.001568326 -0.000408289 0.000662391 3 6 0.000535514 -0.001959054 -0.001921977 4 35 -0.000256625 0.000317318 0.000468780 5 6 0.000321293 0.001542565 0.001563283 6 1 0.000091988 0.000209906 0.000075662 7 1 0.000015387 -0.000325951 -0.000330765 8 1 0.000046257 0.000410560 0.000152554 9 1 0.000057345 -0.000006036 0.000046169 10 1 0.000113417 -0.000062131 -0.000013891 11 1 -0.000242193 0.000021276 0.000265765 12 1 -0.000085878 -0.000846957 -0.001132318 13 1 -0.000563238 -0.000899215 0.000994176 14 1 0.000118491 0.001528590 -0.000130199 ------------------------------------------------------------------- Cartesian Forces: Max 0.001959054 RMS 0.000787244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002436017 RMS 0.000601355 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 82 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00229 0.00316 0.01608 0.03809 0.04150 Eigenvalues --- 0.04317 0.04564 0.04580 0.04694 0.04857 Eigenvalues --- 0.04972 0.10881 0.12043 0.12410 0.12599 Eigenvalues --- 0.13008 0.14347 0.14468 0.14925 0.17142 Eigenvalues --- 0.17826 0.18559 0.23355 0.28019 0.28752 Eigenvalues --- 0.31470 0.33246 0.33377 0.33626 0.33806 Eigenvalues --- 0.34038 0.34194 0.34312 0.34735 0.35190 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.61363311D-04 EMin= 2.28635004D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01937965 RMS(Int)= 0.00029040 Iteration 2 RMS(Cart)= 0.00028832 RMS(Int)= 0.00004725 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004725 Iteration 1 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89385 -0.00017 0.00000 -0.00045 -0.00045 2.89340 R2 2.06398 -0.00011 0.00000 0.00002 0.00002 2.06400 R3 2.06519 0.00022 0.00000 0.00016 0.00016 2.06535 R4 2.06465 -0.00031 0.00000 -0.00068 -0.00068 2.06397 R5 2.87869 -0.00042 0.00000 -0.00132 -0.00132 2.87736 R6 2.89146 0.00104 0.00000 0.00086 0.00086 2.89232 R7 2.08041 -0.00026 0.00000 -0.00013 -0.00013 2.08027 R8 3.77603 -0.00008 0.00000 -0.00008 -0.00008 3.77595 R9 2.05407 -0.00019 0.00000 0.00002 0.00002 2.05409 R10 2.05361 0.00022 0.00000 0.00019 0.00019 2.05380 R11 2.06400 -0.00007 0.00000 -0.00006 -0.00006 2.06394 R12 2.06244 0.00006 0.00000 0.00029 0.00029 2.06273 R13 2.06539 0.00017 0.00000 0.00014 0.00014 2.06554 A1 1.93054 -0.00029 0.00000 -0.00101 -0.00101 1.92953 A2 1.94314 0.00072 0.00000 0.00100 0.00100 1.94414 A3 1.93832 -0.00052 0.00000 -0.00037 -0.00037 1.93794 A4 1.88322 -0.00014 0.00000 -0.00020 -0.00020 1.88302 A5 1.88245 0.00032 0.00000 0.00089 0.00089 1.88334 A6 1.88389 -0.00008 0.00000 -0.00028 -0.00028 1.88362 A7 1.97201 -0.00103 0.00000 -0.00333 -0.00335 1.96866 A8 1.93889 0.00244 0.00000 0.02051 0.02053 1.95942 A9 1.88920 -0.00087 0.00000 -0.01574 -0.01578 1.87342 A10 1.98430 -0.00137 0.00000 -0.00757 -0.00759 1.97671 A11 1.79720 0.00096 0.00000 0.00111 0.00106 1.79825 A12 1.87155 -0.00024 0.00000 0.00274 0.00281 1.87437 A13 1.99702 -0.00006 0.00000 -0.00121 -0.00137 1.99565 A14 1.96561 -0.00067 0.00000 -0.01146 -0.01152 1.95409 A15 1.94573 0.00057 0.00000 0.01148 0.01143 1.95716 A16 1.82985 -0.00048 0.00000 -0.01805 -0.01823 1.81162 A17 1.79895 0.00067 0.00000 0.01996 0.01983 1.81878 A18 1.91624 0.00003 0.00000 0.00031 0.00036 1.91660 A19 1.92540 -0.00002 0.00000 0.00153 0.00153 1.92693 A20 1.93928 -0.00025 0.00000 -0.00079 -0.00079 1.93849 A21 1.94548 0.00049 0.00000 -0.00025 -0.00025 1.94523 A22 1.88572 0.00007 0.00000 -0.00048 -0.00048 1.88524 A23 1.88369 -0.00019 0.00000 -0.00012 -0.00012 1.88357 A24 1.88209 -0.00011 0.00000 0.00009 0.00009 1.88218 D1 -3.04659 -0.00029 0.00000 0.01492 0.01491 -3.03168 D2 0.98240 0.00036 0.00000 0.01047 0.01042 0.99282 D3 -1.06801 -0.00022 0.00000 0.00495 0.00501 -1.06300 D4 -0.95284 -0.00020 0.00000 0.01464 0.01463 -0.93821 D5 3.07615 0.00045 0.00000 0.01019 0.01014 3.08629 D6 1.02574 -0.00012 0.00000 0.00467 0.00473 1.03047 D7 1.14699 -0.00016 0.00000 0.01471 0.01470 1.16169 D8 -1.10721 0.00049 0.00000 0.01026 0.01021 -1.09700 D9 3.12557 -0.00008 0.00000 0.00474 0.00480 3.13037 D10 -1.19381 -0.00116 0.00000 0.00000 0.00001 -1.19380 D11 3.00191 0.00002 0.00000 0.03347 0.03341 3.03532 D12 0.83889 0.00005 0.00000 0.03290 0.03294 0.87183 D13 1.03684 0.00014 0.00000 0.01914 0.01913 1.05597 D14 -1.05063 0.00133 0.00000 0.05261 0.05253 -0.99809 D15 3.06954 0.00135 0.00000 0.05204 0.05207 3.12160 D16 3.05552 -0.00021 0.00000 0.01953 0.01956 3.07509 D17 0.96806 0.00097 0.00000 0.05300 0.05296 1.02102 D18 -1.19497 0.00100 0.00000 0.05243 0.05250 -1.14247 D19 -1.04015 -0.00014 0.00000 0.01142 0.01139 -1.02876 D20 1.05081 -0.00023 0.00000 0.01132 0.01129 1.06210 D21 -3.13260 -0.00021 0.00000 0.01072 0.01069 -3.12190 D22 2.99540 0.00032 0.00000 0.00454 0.00453 2.99993 D23 -1.19682 0.00023 0.00000 0.00443 0.00442 -1.19240 D24 0.90295 0.00025 0.00000 0.00384 0.00383 0.90678 D25 1.02098 0.00002 0.00000 0.00549 0.00553 1.02651 D26 3.11194 -0.00007 0.00000 0.00539 0.00542 3.11736 D27 -1.07147 -0.00005 0.00000 0.00479 0.00483 -1.06664 Item Value Threshold Converged? Maximum Force 0.001993 0.000450 NO RMS Force 0.000556 0.000300 NO Maximum Displacement 0.065455 0.001800 NO RMS Displacement 0.019393 0.001200 NO Predicted change in Energy=-1.838206D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057785 -1.019631 0.082464 2 6 0 0.120391 0.053142 1.160310 3 6 0 1.554187 0.151703 1.663233 4 35 0 2.169132 -1.432630 2.714098 5 6 0 -0.907322 -0.080094 2.286647 6 1 0 -1.068393 -0.984364 -0.330303 7 1 0 0.646427 -0.877918 -0.741253 8 1 0 0.102415 -2.018781 0.493502 9 1 0 -1.921255 -0.002825 1.888089 10 1 0 -0.815002 -1.044236 2.790023 11 1 0 -0.780713 0.703494 3.038103 12 1 0 -0.042108 1.030481 0.680485 13 1 0 1.688356 0.985023 2.348140 14 1 0 2.269779 0.225542 0.848578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531123 0.000000 3 C 2.543483 1.522635 0.000000 4 Br 3.472063 2.969699 1.998145 0.000000 5 C 2.542216 1.530549 2.549785 3.387719 0.000000 6 H 1.092222 2.170611 3.484647 4.466642 2.773459 7 H 1.092935 2.181634 2.768700 3.816515 3.495545 8 H 1.092207 2.176653 2.861279 3.089651 2.827269 9 H 2.786879 2.168205 3.486135 4.411111 1.092190 10 H 2.811558 2.176043 2.883225 3.010261 1.091550 11 H 3.496797 2.181984 2.765231 3.656445 1.093036 12 H 2.135611 1.100832 2.070315 3.884853 2.135821 13 H 3.492983 2.176662 1.086979 2.492011 2.806386 14 H 2.748625 2.178708 1.086824 2.497965 3.500775 6 7 8 9 10 6 H 0.000000 7 H 1.766584 0.000000 8 H 1.766200 1.766957 0.000000 9 H 2.571391 3.777859 3.178709 0.000000 10 H 3.131170 3.825356 2.658083 1.766866 0.000000 11 H 3.778596 4.338332 3.829582 1.766991 1.765582 12 H 2.476803 2.477379 3.058407 2.461143 3.058099 13 H 4.318820 3.755065 3.870108 3.770515 3.252684 14 H 3.741260 2.525956 3.140148 4.324061 3.859718 11 12 13 14 11 H 0.000000 12 H 2.492153 0.000000 13 H 2.579071 2.403673 0.000000 14 H 3.785229 2.453773 1.778638 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5735697 1.6182628 1.5079184 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 333.8300422265 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.27D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.007895 0.001726 -0.004217 Rot= 0.999998 -0.001153 -0.001462 0.000984 Ang= -0.24 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04959950 A.U. after 9 cycles NFock= 9 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000177958 -0.000654999 0.000660553 2 6 0.000266529 0.000831286 -0.001228106 3 6 -0.000315152 0.000136593 0.001182317 4 35 0.000250285 -0.000269319 -0.000650479 5 6 -0.000021368 0.000037533 0.000034382 6 1 0.000008103 0.000002728 0.000013516 7 1 0.000008511 -0.000006776 0.000006021 8 1 0.000001858 -0.000000969 0.000011142 9 1 -0.000008339 -0.000010609 -0.000002744 10 1 0.000001512 -0.000016589 -0.000004824 11 1 -0.000034192 0.000006082 -0.000033246 12 1 -0.000026655 -0.000035116 -0.000026192 13 1 0.000020220 -0.000051505 0.000022890 14 1 0.000026643 0.000031659 0.000014770 ------------------------------------------------------------------- Cartesian Forces: Max 0.001228106 RMS 0.000353756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000940561 RMS 0.000197539 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 82 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.84D-04 DEPred=-1.84D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 1.0163D+00 3.9434D-01 Trust test= 1.00D+00 RLast= 1.31D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00316 0.01622 0.03780 0.04148 Eigenvalues --- 0.04320 0.04558 0.04580 0.04696 0.04857 Eigenvalues --- 0.04982 0.10872 0.12040 0.12413 0.12581 Eigenvalues --- 0.13028 0.14347 0.14476 0.14922 0.17074 Eigenvalues --- 0.17831 0.18603 0.23356 0.28036 0.28768 Eigenvalues --- 0.31523 0.33246 0.33386 0.33638 0.33811 Eigenvalues --- 0.34038 0.34192 0.34317 0.34734 0.35185 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.68949564D-07 EMin= 2.28296875D-03 Quartic linear search produced a step of 0.01768. Iteration 1 RMS(Cart)= 0.00164935 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89340 -0.00001 -0.00001 0.00013 0.00012 2.89353 R2 2.06400 -0.00001 0.00000 -0.00003 -0.00003 2.06397 R3 2.06535 0.00000 0.00000 -0.00001 -0.00000 2.06534 R4 2.06397 0.00000 -0.00001 0.00003 0.00001 2.06399 R5 2.87736 0.00016 -0.00002 0.00055 0.00053 2.87789 R6 2.89232 0.00004 0.00002 -0.00004 -0.00002 2.89230 R7 2.08027 -0.00002 -0.00000 -0.00008 -0.00009 2.08018 R8 3.77595 -0.00005 -0.00000 -0.00037 -0.00037 3.77557 R9 2.05409 -0.00002 0.00000 -0.00005 -0.00005 2.05404 R10 2.05380 0.00001 0.00000 -0.00001 -0.00000 2.05380 R11 2.06394 0.00001 -0.00000 0.00003 0.00003 2.06397 R12 2.06273 0.00001 0.00001 0.00002 0.00003 2.06276 R13 2.06554 -0.00002 0.00000 -0.00006 -0.00006 2.06548 A1 1.92953 -0.00001 -0.00002 0.00003 0.00001 1.92954 A2 1.94414 0.00000 0.00002 -0.00006 -0.00004 1.94409 A3 1.93794 -0.00001 -0.00001 -0.00005 -0.00005 1.93789 A4 1.88302 0.00001 -0.00000 0.00011 0.00011 1.88312 A5 1.88334 0.00001 0.00002 0.00001 0.00003 1.88337 A6 1.88362 0.00000 -0.00000 -0.00004 -0.00005 1.88357 A7 1.96866 -0.00001 -0.00006 -0.00064 -0.00070 1.96796 A8 1.95942 -0.00036 0.00036 -0.00028 0.00008 1.95950 A9 1.87342 0.00031 -0.00028 -0.00012 -0.00040 1.87302 A10 1.97671 0.00013 -0.00013 0.00071 0.00058 1.97728 A11 1.79825 0.00003 0.00002 0.00031 0.00033 1.79858 A12 1.87437 -0.00005 0.00005 0.00007 0.00012 1.87448 A13 1.99565 0.00005 -0.00002 0.00009 0.00006 1.99571 A14 1.95409 0.00022 -0.00020 0.00024 0.00004 1.95412 A15 1.95716 -0.00016 0.00020 0.00008 0.00028 1.95744 A16 1.81162 0.00029 -0.00032 -0.00037 -0.00070 1.81092 A17 1.81878 -0.00038 0.00035 0.00008 0.00042 1.81921 A18 1.91660 -0.00003 0.00001 -0.00016 -0.00016 1.91644 A19 1.92693 -0.00001 0.00003 -0.00023 -0.00020 1.92673 A20 1.93849 -0.00001 -0.00001 0.00002 0.00001 1.93850 A21 1.94523 0.00002 -0.00000 0.00015 0.00014 1.94537 A22 1.88524 -0.00000 -0.00001 -0.00009 -0.00009 1.88515 A23 1.88357 -0.00001 -0.00000 -0.00017 -0.00017 1.88340 A24 1.88218 0.00001 0.00000 0.00031 0.00031 1.88249 D1 -3.03168 -0.00012 0.00026 0.00104 0.00130 -3.03038 D2 0.99282 0.00002 0.00018 0.00086 0.00104 0.99386 D3 -1.06300 0.00009 0.00009 0.00101 0.00110 -1.06190 D4 -0.93821 -0.00011 0.00026 0.00116 0.00142 -0.93679 D5 3.08629 0.00003 0.00018 0.00098 0.00115 3.08745 D6 1.03047 0.00010 0.00008 0.00113 0.00122 1.03169 D7 1.16169 -0.00012 0.00026 0.00103 0.00129 1.16298 D8 -1.09700 0.00002 0.00018 0.00085 0.00103 -1.09597 D9 3.13037 0.00010 0.00008 0.00101 0.00109 3.13146 D10 -1.19380 0.00094 0.00000 0.00000 -0.00000 -1.19380 D11 3.03532 0.00037 0.00059 0.00024 0.00083 3.03615 D12 0.87183 0.00037 0.00058 0.00022 0.00080 0.87263 D13 1.05597 0.00054 0.00034 -0.00034 -0.00000 1.05597 D14 -0.99809 -0.00003 0.00093 -0.00009 0.00083 -0.99726 D15 3.12160 -0.00003 0.00092 -0.00012 0.00080 3.12240 D16 3.07509 0.00056 0.00035 0.00025 0.00060 3.07568 D17 1.02102 -0.00001 0.00094 0.00050 0.00143 1.02245 D18 -1.14247 -0.00001 0.00093 0.00047 0.00140 -1.14107 D19 -1.02876 -0.00011 0.00020 0.00336 0.00356 -1.02519 D20 1.06210 -0.00012 0.00020 0.00312 0.00332 1.06542 D21 -3.12190 -0.00010 0.00019 0.00363 0.00382 -3.11808 D22 2.99993 0.00011 0.00008 0.00388 0.00396 3.00389 D23 -1.19240 0.00009 0.00008 0.00364 0.00372 -1.18868 D24 0.90678 0.00012 0.00007 0.00415 0.00422 0.91100 D25 1.02651 0.00003 0.00010 0.00310 0.00319 1.02970 D26 3.11736 0.00002 0.00010 0.00285 0.00295 3.12031 D27 -1.06664 0.00004 0.00009 0.00336 0.00345 -1.06319 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.006232 0.001800 NO RMS Displacement 0.001649 0.001200 NO Predicted change in Energy=-4.346577D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057881 -1.019247 0.082545 2 6 0 0.120235 0.053342 1.160676 3 6 0 1.554600 0.151207 1.662957 4 35 0 2.169575 -1.433534 2.712813 5 6 0 -0.907564 -0.079964 2.286911 6 1 0 -1.068094 -0.983161 -0.331080 7 1 0 0.647235 -0.878054 -0.740486 8 1 0 0.101205 -2.018538 0.493690 9 1 0 -1.921468 -0.006123 1.887586 10 1 0 -0.813171 -1.042851 2.792334 11 1 0 -0.783510 0.705692 3.036587 12 1 0 -0.042282 1.030543 0.680678 13 1 0 1.689284 0.983693 2.348738 14 1 0 2.269945 0.225903 0.848165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531188 0.000000 3 C 2.543179 1.522914 0.000000 4 Br 3.471527 2.969802 1.997948 0.000000 5 C 2.542329 1.530538 2.550492 3.388558 0.000000 6 H 1.092208 2.170668 3.484465 4.466612 2.774060 7 H 1.092933 2.181660 2.767531 3.814623 3.495636 8 H 1.092214 2.176677 2.861353 3.089481 2.826893 9 H 2.785238 2.168061 3.486870 4.410798 1.092206 10 H 2.813179 2.176051 2.882292 3.009275 1.091565 11 H 3.496900 2.182054 2.767864 3.660851 1.093005 12 H 2.135332 1.100786 2.070782 3.885043 2.135865 13 H 3.492847 2.176915 1.086954 2.491228 2.806921 14 H 2.748699 2.179149 1.086823 2.498143 3.501443 6 7 8 9 10 6 H 0.000000 7 H 1.766639 0.000000 8 H 1.766213 1.766930 0.000000 9 H 2.570084 3.776938 3.175526 0.000000 10 H 3.134368 3.826324 2.659288 1.766832 0.000000 11 H 3.778147 4.338382 3.830206 1.766871 1.765770 12 H 2.476075 2.477476 3.058178 2.462243 3.058156 13 H 4.318920 3.754367 3.869960 3.772258 3.250529 14 H 3.740984 2.525019 3.141115 4.324601 3.859422 11 12 13 14 11 H 0.000000 12 H 2.491034 0.000000 13 H 2.581691 2.404774 0.000000 14 H 3.787212 2.453955 1.778520 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5733322 1.6181839 1.5078061 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 333.8257507725 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.27D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000518 0.000749 0.000048 Rot= 1.000000 -0.000171 -0.000147 0.000061 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04959998 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000202259 -0.000676912 0.000697857 2 6 0.000409010 0.000762554 -0.001328784 3 6 -0.000466670 0.000233828 0.001282739 4 35 0.000264409 -0.000331295 -0.000656681 5 6 -0.000002671 0.000017000 0.000002126 6 1 0.000001894 -0.000001591 0.000006070 7 1 0.000000053 -0.000001670 0.000003507 8 1 -0.000000328 -0.000002474 0.000002229 9 1 -0.000000316 -0.000002110 -0.000000524 10 1 0.000000459 -0.000002795 -0.000000554 11 1 -0.000002406 0.000000466 -0.000007347 12 1 -0.000004778 0.000002984 -0.000000293 13 1 0.000003972 0.000002428 -0.000000063 14 1 -0.000000368 -0.000000415 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.001328784 RMS 0.000378903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000982699 RMS 0.000202980 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 82 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.76D-07 DEPred=-4.35D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.18D-02 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00221 0.00304 0.01622 0.03838 0.04194 Eigenvalues --- 0.04317 0.04558 0.04578 0.04670 0.04863 Eigenvalues --- 0.04980 0.10881 0.12033 0.12411 0.12525 Eigenvalues --- 0.12995 0.14344 0.14489 0.14920 0.17045 Eigenvalues --- 0.17834 0.18543 0.23386 0.27993 0.28621 Eigenvalues --- 0.30773 0.33246 0.33316 0.33541 0.33797 Eigenvalues --- 0.34035 0.34190 0.34270 0.34709 0.35210 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.24606091D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13728 -0.13728 Iteration 1 RMS(Cart)= 0.00024392 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89353 0.00000 0.00002 -0.00000 0.00001 2.89354 R2 2.06397 -0.00000 -0.00000 -0.00001 -0.00001 2.06396 R3 2.06534 -0.00000 -0.00000 -0.00001 -0.00001 2.06534 R4 2.06399 0.00000 0.00000 0.00000 0.00001 2.06399 R5 2.87789 0.00001 0.00007 -0.00004 0.00003 2.87792 R6 2.89230 -0.00000 -0.00000 -0.00002 -0.00002 2.89228 R7 2.08018 0.00000 -0.00001 0.00002 0.00001 2.08020 R8 3.77557 -0.00000 -0.00005 0.00002 -0.00004 3.77554 R9 2.05404 0.00000 -0.00001 0.00002 0.00001 2.05405 R10 2.05380 -0.00000 -0.00000 -0.00000 -0.00000 2.05380 R11 2.06397 0.00000 0.00000 0.00000 0.00000 2.06398 R12 2.06276 0.00000 0.00000 0.00001 0.00001 2.06277 R13 2.06548 -0.00001 -0.00001 -0.00001 -0.00002 2.06546 A1 1.92954 -0.00000 0.00000 -0.00001 -0.00001 1.92953 A2 1.94409 -0.00000 -0.00001 -0.00001 -0.00002 1.94408 A3 1.93789 -0.00000 -0.00001 0.00001 0.00000 1.93789 A4 1.88312 0.00000 0.00001 0.00002 0.00004 1.88316 A5 1.88337 0.00000 0.00000 -0.00001 -0.00001 1.88336 A6 1.88357 0.00000 -0.00001 0.00000 -0.00001 1.88356 A7 1.96796 0.00009 -0.00010 0.00003 -0.00007 1.96789 A8 1.95950 -0.00038 0.00001 0.00003 0.00004 1.95954 A9 1.87302 0.00031 -0.00005 0.00003 -0.00003 1.87300 A10 1.97728 0.00004 0.00008 0.00002 0.00010 1.97738 A11 1.79858 0.00001 0.00005 -0.00005 -0.00000 1.79858 A12 1.87448 -0.00002 0.00002 -0.00008 -0.00006 1.87442 A13 1.99571 0.00003 0.00001 0.00013 0.00013 1.99585 A14 1.95412 0.00020 0.00000 0.00002 0.00002 1.95415 A15 1.95744 -0.00021 0.00004 -0.00009 -0.00005 1.95739 A16 1.81092 0.00035 -0.00010 0.00006 -0.00004 1.81088 A17 1.81921 -0.00037 0.00006 -0.00008 -0.00002 1.81918 A18 1.91644 -0.00000 -0.00002 -0.00003 -0.00005 1.91639 A19 1.92673 -0.00000 -0.00003 -0.00000 -0.00003 1.92670 A20 1.93850 -0.00000 0.00000 0.00000 0.00000 1.93850 A21 1.94537 0.00000 0.00002 -0.00002 0.00000 1.94538 A22 1.88515 -0.00000 -0.00001 -0.00001 -0.00002 1.88513 A23 1.88340 0.00000 -0.00002 0.00001 -0.00001 1.88339 A24 1.88249 0.00000 0.00004 0.00001 0.00006 1.88255 D1 -3.03038 -0.00014 0.00018 -0.00009 0.00008 -3.03030 D2 0.99386 0.00005 0.00014 -0.00018 -0.00003 0.99383 D3 -1.06190 0.00009 0.00015 -0.00012 0.00003 -1.06186 D4 -0.93679 -0.00014 0.00019 -0.00008 0.00012 -0.93668 D5 3.08745 0.00005 0.00016 -0.00016 -0.00000 3.08745 D6 1.03169 0.00010 0.00017 -0.00010 0.00006 1.03176 D7 1.16298 -0.00014 0.00018 -0.00008 0.00010 1.16307 D8 -1.09597 0.00005 0.00014 -0.00016 -0.00002 -1.09599 D9 3.13146 0.00009 0.00015 -0.00011 0.00004 3.13151 D10 -1.19380 0.00098 -0.00000 0.00000 -0.00000 -1.19380 D11 3.03615 0.00036 0.00011 -0.00017 -0.00006 3.03609 D12 0.87263 0.00037 0.00011 -0.00008 0.00003 0.87266 D13 1.05597 0.00058 -0.00000 0.00009 0.00009 1.05606 D14 -0.99726 -0.00004 0.00011 -0.00008 0.00003 -0.99723 D15 3.12240 -0.00004 0.00011 0.00001 0.00012 3.12252 D16 3.07568 0.00057 0.00008 -0.00002 0.00006 3.07575 D17 1.02245 -0.00005 0.00020 -0.00019 0.00001 1.02246 D18 -1.14107 -0.00004 0.00019 -0.00010 0.00009 -1.14098 D19 -1.02519 -0.00010 0.00049 0.00010 0.00059 -1.02460 D20 1.06542 -0.00011 0.00046 0.00009 0.00054 1.06597 D21 -3.11808 -0.00010 0.00052 0.00010 0.00062 -3.11746 D22 3.00389 0.00006 0.00054 0.00002 0.00056 3.00445 D23 -1.18868 0.00006 0.00051 0.00000 0.00051 -1.18817 D24 0.91100 0.00006 0.00058 0.00001 0.00059 0.91159 D25 1.02970 0.00005 0.00044 0.00010 0.00054 1.03024 D26 3.12031 0.00004 0.00040 0.00009 0.00050 3.12081 D27 -1.06319 0.00005 0.00047 0.00010 0.00057 -1.06262 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000847 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-7.787162D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5312 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0922 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0922 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5229 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5305 -DE/DX = 0.0 ! ! R7 R(2,12) 1.1008 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9979 -DE/DX = 0.0 ! ! R9 R(3,13) 1.087 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0922 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0916 -DE/DX = 0.0 ! ! R13 R(5,11) 1.093 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.5547 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.3884 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.0329 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.895 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.9089 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9205 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.7558 -DE/DX = 0.0001 ! ! A8 A(1,2,5) 112.2711 -DE/DX = -0.0004 ! ! A9 A(1,2,12) 107.3164 -DE/DX = 0.0003 ! ! A10 A(3,2,5) 113.2901 -DE/DX = 0.0 ! ! A11 A(3,2,12) 103.0513 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.4 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.3458 -DE/DX = 0.0 ! ! A14 A(2,3,13) 111.9631 -DE/DX = 0.0002 ! ! A15 A(2,3,14) 112.153 -DE/DX = -0.0002 ! ! A16 A(4,3,13) 103.7581 -DE/DX = 0.0004 ! ! A17 A(4,3,14) 104.2328 -DE/DX = -0.0004 ! ! A18 A(13,3,14) 109.8041 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.3934 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.068 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.4618 -DE/DX = 0.0 ! ! A22 A(9,5,10) 108.0111 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.9106 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.8587 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -173.628 -DE/DX = -0.0001 ! ! D2 D(6,1,2,5) 56.9441 -DE/DX = 0.0 ! ! D3 D(6,1,2,12) -60.8422 -DE/DX = 0.0001 ! ! D4 D(7,1,2,3) -53.6743 -DE/DX = -0.0001 ! ! D5 D(7,1,2,5) 176.8978 -DE/DX = 0.0 ! ! D6 D(7,1,2,12) 59.1115 -DE/DX = 0.0001 ! ! D7 D(8,1,2,3) 66.6336 -DE/DX = -0.0001 ! ! D8 D(8,1,2,5) -62.7943 -DE/DX = 0.0 ! ! D9 D(8,1,2,12) 179.4195 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) -68.3998 -DE/DX = 0.001 ! ! D11 D(1,2,3,13) 173.9586 -DE/DX = 0.0004 ! ! D12 D(1,2,3,14) 49.9979 -DE/DX = 0.0004 ! ! D13 D(5,2,3,4) 60.5027 -DE/DX = 0.0006 ! ! D14 D(5,2,3,13) -57.1389 -DE/DX = 0.0 ! ! D15 D(5,2,3,14) 178.9005 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 176.2237 -DE/DX = 0.0006 ! ! D17 D(12,2,3,13) 58.5821 -DE/DX = 0.0 ! ! D18 D(12,2,3,14) -65.3786 -DE/DX = 0.0 ! ! D19 D(1,2,5,9) -58.7392 -DE/DX = -0.0001 ! ! D20 D(1,2,5,10) 61.0441 -DE/DX = -0.0001 ! ! D21 D(1,2,5,11) -178.653 -DE/DX = -0.0001 ! ! D22 D(3,2,5,9) 172.1104 -DE/DX = 0.0001 ! ! D23 D(3,2,5,10) -68.1064 -DE/DX = 0.0001 ! ! D24 D(3,2,5,11) 52.1965 -DE/DX = 0.0001 ! ! D25 D(12,2,5,9) 58.9974 -DE/DX = 0.0 ! ! D26 D(12,2,5,10) 178.7807 -DE/DX = 0.0 ! ! D27 D(12,2,5,11) -60.9164 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00783559 RMS(Int)= 0.00625027 Iteration 2 RMS(Cart)= 0.00007028 RMS(Int)= 0.00625006 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00625006 Iteration 1 RMS(Cart)= 0.00496127 RMS(Int)= 0.00395788 Iteration 2 RMS(Cart)= 0.00314140 RMS(Int)= 0.00439337 Iteration 3 RMS(Cart)= 0.00198887 RMS(Int)= 0.00503659 Iteration 4 RMS(Cart)= 0.00125910 RMS(Int)= 0.00554220 Iteration 5 RMS(Cart)= 0.00079707 RMS(Int)= 0.00589125 Iteration 6 RMS(Cart)= 0.00050457 RMS(Int)= 0.00612173 Iteration 7 RMS(Cart)= 0.00031940 RMS(Int)= 0.00627100 Iteration 8 RMS(Cart)= 0.00020219 RMS(Int)= 0.00636673 Iteration 9 RMS(Cart)= 0.00012799 RMS(Int)= 0.00642781 Iteration 10 RMS(Cart)= 0.00008102 RMS(Int)= 0.00646666 Iteration 11 RMS(Cart)= 0.00005128 RMS(Int)= 0.00649132 Iteration 12 RMS(Cart)= 0.00003246 RMS(Int)= 0.00650697 Iteration 13 RMS(Cart)= 0.00002055 RMS(Int)= 0.00651688 Iteration 14 RMS(Cart)= 0.00001301 RMS(Int)= 0.00652316 Iteration 15 RMS(Cart)= 0.00000823 RMS(Int)= 0.00652713 Iteration 16 RMS(Cart)= 0.00000521 RMS(Int)= 0.00652965 Iteration 17 RMS(Cart)= 0.00000330 RMS(Int)= 0.00653125 Iteration 18 RMS(Cart)= 0.00000209 RMS(Int)= 0.00653225 Iteration 19 RMS(Cart)= 0.00000132 RMS(Int)= 0.00653289 Iteration 20 RMS(Cart)= 0.00000084 RMS(Int)= 0.00653330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059641 -1.023293 0.097720 2 6 0 0.125817 0.064530 1.159255 3 6 0 1.556123 0.161400 1.673228 4 35 0 2.188630 -1.456727 2.660044 5 6 0 -0.912299 -0.078689 2.274756 6 1 0 -1.070387 -0.988304 -0.314677 7 1 0 0.644747 -0.898117 -0.728530 8 1 0 0.095102 -2.017082 0.523631 9 1 0 -1.922587 -0.008016 1.865791 10 1 0 -0.818187 -1.043335 2.776881 11 1 0 -0.799460 0.704283 3.028994 12 1 0 -0.035181 1.044716 0.684849 13 1 0 1.698208 0.987616 2.365088 14 1 0 2.267224 0.239924 0.855086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531211 0.000000 3 C 2.548806 1.522934 0.000000 4 Br 3.436290 2.970149 1.998050 0.000000 5 C 2.521664 1.530536 2.551977 3.415142 0.000000 6 H 1.092201 2.170676 3.488859 4.437293 2.749100 7 H 1.092941 2.181676 2.778781 3.765376 3.480745 8 H 1.092229 2.176710 2.863902 3.043208 2.799762 9 H 2.761780 2.168044 3.488152 4.430768 1.092213 10 H 2.784546 2.176056 2.882149 3.037349 1.091571 11 H 3.481985 2.182051 2.771569 3.706044 1.093002 12 H 2.149879 1.100794 2.071084 3.886380 2.135224 13 H 3.503533 2.185987 1.086964 2.510443 2.821332 14 H 2.753837 2.170001 1.086824 2.478442 3.496619 6 7 8 9 10 6 H 0.000000 7 H 1.766661 0.000000 8 H 1.766213 1.766946 0.000000 9 H 2.538040 3.756858 3.147827 0.000000 10 H 3.102316 3.801207 2.619049 1.766825 0.000000 11 H 3.757444 4.332714 3.805642 1.766869 1.765808 12 H 2.490758 2.496907 3.068807 2.462756 3.057720 13 H 4.330187 3.773095 3.871579 3.788237 3.259843 14 H 3.743866 2.536811 3.149928 4.317119 3.854842 11 12 13 14 11 H 0.000000 12 H 2.488983 0.000000 13 H 2.599884 2.414768 0.000000 14 H 3.787618 2.444942 1.778462 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5914063 1.6171989 1.5133909 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 334.0031424482 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.10D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.019833 0.026351 -0.006154 Rot= 0.999970 -0.005825 -0.005148 0.000339 Ang= -0.89 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) = -2732.04951449 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001554132 0.001008013 -0.001324611 2 6 -0.001964550 -0.001036980 0.001746092 3 6 0.000996524 -0.002073700 -0.002997710 4 35 -0.000390705 0.000551547 0.001078609 5 6 0.000296258 0.001573667 0.001545313 6 1 0.000089104 0.000216765 0.000069456 7 1 0.000010530 -0.000337541 -0.000323103 8 1 0.000040216 0.000421379 0.000132065 9 1 0.000056161 -0.000005026 0.000043980 10 1 0.000110492 -0.000062572 -0.000010489 11 1 -0.000243249 0.000017514 0.000264440 12 1 -0.000103387 -0.000865338 -0.001111779 13 1 -0.000546818 -0.000945584 0.000947347 14 1 0.000095291 0.001537857 -0.000059610 ------------------------------------------------------------------- Cartesian Forces: Max 0.002997710 RMS 0.000989360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002703752 RMS 0.000680908 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 83 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00221 0.00304 0.01616 0.03847 0.04192 Eigenvalues --- 0.04319 0.04560 0.04578 0.04670 0.04862 Eigenvalues --- 0.04970 0.10893 0.12034 0.12418 0.12527 Eigenvalues --- 0.13003 0.14345 0.14474 0.14922 0.17040 Eigenvalues --- 0.17822 0.18536 0.23377 0.27988 0.28606 Eigenvalues --- 0.30762 0.33246 0.33316 0.33541 0.33798 Eigenvalues --- 0.34036 0.34189 0.34271 0.34709 0.35212 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.56254157D-04 EMin= 2.21338263D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01964694 RMS(Int)= 0.00029032 Iteration 2 RMS(Cart)= 0.00029238 RMS(Int)= 0.00004507 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004507 Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89357 -0.00013 0.00000 -0.00029 -0.00029 2.89328 R2 2.06396 -0.00010 0.00000 -0.00009 -0.00009 2.06388 R3 2.06536 0.00021 0.00000 0.00010 0.00010 2.06546 R4 2.06401 -0.00033 0.00000 -0.00069 -0.00069 2.06333 R5 2.87793 -0.00026 0.00000 -0.00051 -0.00051 2.87741 R6 2.89229 0.00105 0.00000 0.00082 0.00082 2.89311 R7 2.08020 -0.00028 0.00000 -0.00010 -0.00010 2.08010 R8 3.77577 -0.00004 0.00000 -0.00040 -0.00040 3.77537 R9 2.05406 -0.00019 0.00000 0.00010 0.00010 2.05416 R10 2.05380 0.00022 0.00000 0.00019 0.00019 2.05399 R11 2.06398 -0.00007 0.00000 0.00000 0.00000 2.06399 R12 2.06277 0.00006 0.00000 0.00042 0.00042 2.06319 R13 2.06547 0.00017 0.00000 -0.00003 -0.00003 2.06544 A1 1.92953 -0.00030 0.00000 -0.00131 -0.00131 1.92822 A2 1.94408 0.00073 0.00000 0.00100 0.00100 1.94508 A3 1.93789 -0.00050 0.00000 -0.00026 -0.00027 1.93763 A4 1.88316 -0.00015 0.00000 0.00007 0.00007 1.88323 A5 1.88336 0.00031 0.00000 0.00088 0.00088 1.88423 A6 1.88357 -0.00009 0.00000 -0.00034 -0.00034 1.88322 A7 1.97459 -0.00103 0.00000 -0.00334 -0.00337 1.97122 A8 1.93547 0.00270 0.00000 0.02043 0.02046 1.95592 A9 1.89242 -0.00114 0.00000 -0.01576 -0.01579 1.87663 A10 1.97904 -0.00140 0.00000 -0.00673 -0.00676 1.97228 A11 1.79894 0.00094 0.00000 0.00119 0.00113 1.80007 A12 1.87363 -0.00023 0.00000 0.00196 0.00203 1.87566 A13 1.99597 0.00017 0.00000 0.00101 0.00085 1.99682 A14 1.96701 -0.00088 0.00000 -0.01136 -0.01141 1.95560 A15 1.94447 0.00070 0.00000 0.01077 0.01071 1.95518 A16 1.83365 -0.00086 0.00000 -0.01832 -0.01846 1.81519 A17 1.79587 0.00090 0.00000 0.01930 0.01914 1.81501 A18 1.91634 0.00004 0.00000 -0.00028 -0.00024 1.91610 A19 1.92670 -0.00003 0.00000 0.00125 0.00125 1.92795 A20 1.93851 -0.00024 0.00000 -0.00078 -0.00078 1.93772 A21 1.94538 0.00049 0.00000 -0.00016 -0.00016 1.94522 A22 1.88512 0.00007 0.00000 -0.00069 -0.00069 1.88443 A23 1.88339 -0.00019 0.00000 -0.00025 -0.00025 1.88314 A24 1.88255 -0.00012 0.00000 0.00061 0.00061 1.88316 D1 -3.03980 -0.00016 0.00000 0.01574 0.01572 -3.02407 D2 0.99719 0.00031 0.00000 0.01029 0.01024 1.00743 D3 -1.05573 -0.00028 0.00000 0.00569 0.00575 -1.04999 D4 -0.94618 -0.00007 0.00000 0.01561 0.01560 -0.93059 D5 3.09080 0.00040 0.00000 0.01017 0.01012 3.10092 D6 1.03788 -0.00019 0.00000 0.00556 0.00562 1.04350 D7 1.15357 -0.00003 0.00000 0.01567 0.01566 1.16923 D8 -1.09263 0.00044 0.00000 0.01023 0.01018 -1.08245 D9 3.13764 -0.00015 0.00000 0.00562 0.00568 -3.13986 D10 -1.13098 -0.00198 0.00000 0.00000 0.00000 -1.13098 D11 3.05942 -0.00030 0.00000 0.03220 0.03216 3.09158 D12 0.89618 -0.00023 0.00000 0.03288 0.03293 0.92911 D13 1.09257 -0.00033 0.00000 0.01971 0.01969 1.11226 D14 -1.00021 0.00135 0.00000 0.05191 0.05184 -0.94837 D15 3.11973 0.00142 0.00000 0.05258 0.05261 -3.11084 D16 3.11229 -0.00070 0.00000 0.01960 0.01962 3.13191 D17 1.01951 0.00098 0.00000 0.05180 0.05177 1.07128 D18 -1.14373 0.00105 0.00000 0.05247 0.05254 -1.09119 D19 -1.03121 -0.00002 0.00000 0.01623 0.01621 -1.01500 D20 1.05935 -0.00011 0.00000 0.01568 0.01565 1.07501 D21 -3.12408 -0.00009 0.00000 0.01582 0.01580 -3.10828 D22 3.00817 0.00024 0.00000 0.00890 0.00889 3.01706 D23 -1.18445 0.00015 0.00000 0.00835 0.00834 -1.17612 D24 0.91530 0.00017 0.00000 0.00849 0.00848 0.92378 D25 1.03314 -0.00002 0.00000 0.00981 0.00985 1.04299 D26 3.12371 -0.00011 0.00000 0.00926 0.00929 3.13300 D27 -1.05972 -0.00009 0.00000 0.00940 0.00943 -1.05029 Item Value Threshold Converged? Maximum Force 0.001945 0.000450 NO RMS Force 0.000548 0.000300 NO Maximum Displacement 0.063839 0.001800 NO RMS Displacement 0.019657 0.001200 NO Predicted change in Energy=-1.813227D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057584 -1.027609 0.090404 2 6 0 0.121263 0.055618 1.157535 3 6 0 1.552027 0.154395 1.669060 4 35 0 2.193616 -1.466424 2.645108 5 6 0 -0.909108 -0.069965 2.282891 6 1 0 -1.063669 -0.985032 -0.332424 7 1 0 0.656285 -0.904060 -0.727983 8 1 0 0.087386 -2.023128 0.514785 9 1 0 -1.922878 -0.010891 1.880757 10 1 0 -0.807760 -1.025124 2.801947 11 1 0 -0.793721 0.727509 3.021358 12 1 0 -0.038205 1.029916 0.670764 13 1 0 1.673375 0.959996 2.388703 14 1 0 2.267083 0.273706 0.859209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531057 0.000000 3 C 2.545611 1.522662 0.000000 4 Br 3.433216 2.970545 1.997839 0.000000 5 C 2.539522 1.530967 2.546431 3.421724 0.000000 6 H 1.092156 2.169561 3.485125 4.439296 2.775087 7 H 1.092992 2.182295 2.769205 3.749318 3.494500 8 H 1.091866 2.176111 2.866902 3.047031 2.816743 9 H 2.778201 2.169328 3.485269 4.432645 1.092214 10 H 2.813403 2.176046 2.871113 3.037698 1.091796 11 H 3.494686 2.182308 2.767617 3.725466 1.092983 12 H 2.137897 1.100742 2.071706 3.887258 2.137093 13 H 3.496995 2.177781 1.087016 2.494777 2.782308 14 H 2.772825 2.177408 1.086922 2.494571 3.497595 6 7 8 9 10 6 H 0.000000 7 H 1.766711 0.000000 8 H 1.766447 1.766474 0.000000 9 H 2.566196 3.775627 3.155335 0.000000 10 H 3.145056 3.823413 2.651114 1.766564 0.000000 11 H 3.775384 4.338444 3.824299 1.766693 1.766369 12 H 2.473455 2.485774 3.059604 2.469688 3.058977 13 H 4.321930 3.771328 3.863413 3.759478 3.204295 14 H 3.754773 2.549702 3.185145 4.322075 3.862105 11 12 13 14 11 H 0.000000 12 H 2.487478 0.000000 13 H 2.557512 2.426048 0.000000 14 H 3.774831 2.433458 1.778436 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5705616 1.6193370 1.5102405 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 333.9029012052 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.23D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.007212 0.000962 -0.002877 Rot= 0.999997 -0.001187 -0.001793 0.000623 Ang= -0.26 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04969608 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010927 -0.000063586 0.000135149 2 6 -0.000052228 0.000214400 -0.000145235 3 6 0.000125020 0.000066741 0.000079269 4 35 -0.000061181 -0.000007169 -0.000085336 5 6 -0.000019021 -0.000069385 0.000006408 6 1 -0.000016581 -0.000003508 -0.000025281 7 1 0.000004015 -0.000009525 -0.000007161 8 1 0.000002190 -0.000003270 0.000017789 9 1 0.000001863 -0.000003209 0.000007389 10 1 0.000005935 0.000010007 0.000012277 11 1 -0.000002004 0.000002354 0.000021993 12 1 0.000009357 -0.000088546 -0.000043120 13 1 -0.000010863 -0.000082689 0.000008003 14 1 0.000024425 0.000037386 0.000017856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214400 RMS 0.000060996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207892 RMS 0.000044840 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 83 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.82D-04 DEPred=-1.81D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 1.0163D+00 4.0108D-01 Trust test= 1.00D+00 RLast= 1.34D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00305 0.01632 0.03798 0.04183 Eigenvalues --- 0.04321 0.04554 0.04577 0.04670 0.04863 Eigenvalues --- 0.04972 0.10887 0.12032 0.12416 0.12524 Eigenvalues --- 0.13017 0.14350 0.14475 0.14920 0.17006 Eigenvalues --- 0.17820 0.18577 0.23469 0.27945 0.28617 Eigenvalues --- 0.30771 0.33249 0.33309 0.33541 0.33795 Eigenvalues --- 0.34036 0.34193 0.34267 0.34710 0.35198 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.78804840D-07 EMin= 2.21885347D-03 Quartic linear search produced a step of 0.02063. Iteration 1 RMS(Cart)= 0.00085792 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000098 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89328 -0.00003 -0.00001 0.00006 0.00006 2.89334 R2 2.06388 0.00002 -0.00000 0.00007 0.00007 2.06394 R3 2.06546 0.00001 0.00000 0.00001 0.00002 2.06547 R4 2.06333 0.00001 -0.00001 0.00006 0.00004 2.06337 R5 2.87741 0.00008 -0.00001 0.00044 0.00043 2.87785 R6 2.89311 0.00005 0.00002 0.00005 0.00007 2.89318 R7 2.08010 -0.00006 -0.00000 -0.00022 -0.00023 2.07987 R8 3.77537 -0.00005 -0.00001 -0.00018 -0.00018 3.77519 R9 2.05416 -0.00006 0.00000 -0.00015 -0.00015 2.05401 R10 2.05399 0.00001 0.00000 -0.00003 -0.00002 2.05396 R11 2.06399 -0.00000 0.00000 -0.00002 -0.00002 2.06396 R12 2.06319 -0.00000 0.00001 -0.00003 -0.00002 2.06317 R13 2.06544 0.00002 -0.00000 0.00005 0.00005 2.06548 A1 1.92822 0.00002 -0.00003 0.00025 0.00022 1.92844 A2 1.94508 0.00001 0.00002 0.00003 0.00005 1.94513 A3 1.93763 -0.00003 -0.00001 -0.00017 -0.00018 1.93745 A4 1.88323 -0.00001 0.00000 -0.00005 -0.00005 1.88318 A5 1.88423 0.00000 0.00002 -0.00001 0.00001 1.88424 A6 1.88322 0.00000 -0.00001 -0.00005 -0.00006 1.88317 A7 1.97122 -0.00001 -0.00007 -0.00042 -0.00049 1.97073 A8 1.95592 -0.00005 0.00042 -0.00062 -0.00020 1.95573 A9 1.87663 0.00002 -0.00033 -0.00009 -0.00042 1.87621 A10 1.97228 -0.00000 -0.00014 0.00019 0.00005 1.97233 A11 1.80007 0.00002 0.00002 0.00043 0.00045 1.80052 A12 1.87566 0.00003 0.00004 0.00066 0.00070 1.87637 A13 1.99682 -0.00021 0.00002 -0.00098 -0.00096 1.99586 A14 1.95560 0.00005 -0.00024 0.00005 -0.00019 1.95541 A15 1.95518 0.00007 0.00022 0.00053 0.00075 1.95593 A16 1.81519 0.00008 -0.00038 -0.00020 -0.00059 1.81460 A17 1.81501 0.00004 0.00039 0.00037 0.00076 1.81578 A18 1.91610 -0.00002 -0.00000 0.00022 0.00022 1.91632 A19 1.92795 0.00001 0.00003 -0.00003 -0.00000 1.92795 A20 1.93772 0.00000 -0.00002 -0.00006 -0.00007 1.93765 A21 1.94522 0.00002 -0.00000 0.00018 0.00018 1.94540 A22 1.88443 -0.00000 -0.00001 0.00002 0.00001 1.88444 A23 1.88314 -0.00001 -0.00001 0.00003 0.00003 1.88316 A24 1.88316 -0.00002 0.00001 -0.00015 -0.00014 1.88302 D1 -3.02407 -0.00003 0.00032 0.00083 0.00115 -3.02292 D2 1.00743 0.00003 0.00021 0.00147 0.00168 1.00911 D3 -1.04999 0.00001 0.00012 0.00108 0.00120 -1.04879 D4 -0.93059 -0.00002 0.00032 0.00095 0.00127 -0.92932 D5 3.10092 0.00003 0.00021 0.00159 0.00180 3.10272 D6 1.04350 0.00001 0.00012 0.00120 0.00131 1.04481 D7 1.16923 -0.00003 0.00032 0.00079 0.00111 1.17035 D8 -1.08245 0.00002 0.00021 0.00143 0.00164 -1.08081 D9 -3.13986 0.00001 0.00012 0.00104 0.00116 -3.13871 D10 -1.13098 0.00009 0.00000 0.00000 0.00000 -1.13098 D11 3.09158 0.00010 0.00066 0.00092 0.00158 3.09316 D12 0.92911 0.00005 0.00068 0.00018 0.00087 0.92998 D13 1.11226 0.00001 0.00041 -0.00107 -0.00066 1.11159 D14 -0.94837 0.00002 0.00107 -0.00015 0.00092 -0.94745 D15 -3.11084 -0.00004 0.00109 -0.00089 0.00020 -3.11064 D16 3.13191 0.00006 0.00040 0.00005 0.00046 3.13236 D17 1.07128 0.00007 0.00107 0.00097 0.00204 1.07332 D18 -1.09119 0.00001 0.00108 0.00024 0.00132 -1.08987 D19 -1.01500 -0.00002 0.00033 -0.00011 0.00022 -1.01477 D20 1.07501 -0.00002 0.00032 -0.00014 0.00018 1.07519 D21 -3.10828 -0.00003 0.00033 -0.00025 0.00008 -3.10820 D22 3.01706 0.00004 0.00018 0.00085 0.00104 3.01810 D23 -1.17612 0.00004 0.00017 0.00082 0.00100 -1.17512 D24 0.92378 0.00003 0.00017 0.00071 0.00089 0.92467 D25 1.04299 -0.00001 0.00020 -0.00016 0.00004 1.04303 D26 3.13300 -0.00001 0.00019 -0.00019 0.00000 3.13300 D27 -1.05029 -0.00001 0.00019 -0.00030 -0.00010 -1.05039 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.002843 0.001800 NO RMS Displacement 0.000858 0.001200 YES Predicted change in Energy=-4.637784D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057585 -1.027471 0.090564 2 6 0 0.121098 0.056105 1.157413 3 6 0 1.552264 0.154704 1.668531 4 35 0 2.192112 -1.466836 2.644326 5 6 0 -0.908933 -0.070012 2.283069 6 1 0 -1.063276 -0.984598 -0.333265 7 1 0 0.657098 -0.904839 -0.727262 8 1 0 0.086465 -2.022848 0.515649 9 1 0 -1.922832 -0.011833 1.881159 10 1 0 -0.806683 -1.024987 2.802256 11 1 0 -0.794047 0.727595 3.021507 12 1 0 -0.038618 1.029921 0.670031 13 1 0 1.673445 0.959393 2.389103 14 1 0 2.267601 0.274614 0.859034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531088 0.000000 3 C 2.545414 1.522891 0.000000 4 Br 3.431600 2.969740 1.997742 0.000000 5 C 2.539410 1.531004 2.546693 3.420249 0.000000 6 H 1.092192 2.169775 3.485146 4.438035 2.775877 7 H 1.093001 2.182363 2.768353 3.746961 3.494494 8 H 1.091889 2.176030 2.866956 3.045351 2.815699 9 H 2.777930 2.169349 3.485575 4.430826 1.092203 10 H 2.813259 2.176017 2.870824 3.035282 1.091782 11 H 3.494719 2.182484 2.768379 3.724908 1.093007 12 H 2.137523 1.100622 2.072176 3.886875 2.137567 13 H 3.496766 2.177790 1.086937 2.494141 2.782013 14 H 2.773528 2.178130 1.086909 2.495118 3.498144 6 7 8 9 10 6 H 0.000000 7 H 1.766715 0.000000 8 H 1.766500 1.766463 0.000000 9 H 2.566862 3.775892 3.153740 0.000000 10 H 3.146262 3.822904 2.649908 1.766548 0.000000 11 H 3.776054 4.338656 3.823554 1.766720 1.766289 12 H 2.472815 2.485910 3.059229 2.470292 3.059241 13 H 4.322040 3.770948 3.862913 3.759587 3.203044 14 H 3.755254 2.549738 3.186471 4.322790 3.862162 11 12 13 14 11 H 0.000000 12 H 2.488275 0.000000 13 H 2.557769 2.427209 0.000000 14 H 3.775602 2.434103 1.778498 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5687830 1.6204980 1.5114144 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 333.9574204774 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.22D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000827 0.000925 -0.000601 Rot= 1.000000 -0.000073 0.000013 0.000142 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) = -2732.04969656 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033938 -0.000110441 0.000123331 2 6 0.000071587 0.000112755 -0.000222648 3 6 -0.000078151 0.000035668 0.000200493 4 35 0.000032524 -0.000039824 -0.000093432 5 6 0.000009231 -0.000013893 0.000000880 6 1 -0.000002086 0.000003451 -0.000003022 7 1 -0.000001296 -0.000001141 -0.000004152 8 1 -0.000002805 0.000005909 -0.000004640 9 1 -0.000001813 0.000003350 0.000002375 10 1 0.000003873 0.000004483 0.000001760 11 1 -0.000000031 0.000004611 0.000001662 12 1 -0.000007507 -0.000004323 -0.000001366 13 1 0.000008970 -0.000002239 -0.000002030 14 1 0.000001441 0.000001633 0.000000789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222648 RMS 0.000060860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139989 RMS 0.000029465 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 83 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.78D-07 DEPred=-4.64D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 5.93D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00217 0.00303 0.01667 0.03768 0.04165 Eigenvalues --- 0.04321 0.04531 0.04585 0.04658 0.04862 Eigenvalues --- 0.04962 0.10960 0.12035 0.12412 0.12579 Eigenvalues --- 0.13107 0.14373 0.14637 0.14933 0.16956 Eigenvalues --- 0.17834 0.18841 0.22346 0.27986 0.28653 Eigenvalues --- 0.30784 0.33245 0.33277 0.33554 0.33800 Eigenvalues --- 0.34036 0.34194 0.34247 0.34701 0.35204 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.05455604D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16771 -0.16771 Iteration 1 RMS(Cart)= 0.00021310 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89334 -0.00000 0.00001 -0.00003 -0.00002 2.89332 R2 2.06394 0.00000 0.00001 -0.00000 0.00001 2.06395 R3 2.06547 0.00000 0.00000 0.00001 0.00001 2.06549 R4 2.06337 -0.00001 0.00001 -0.00004 -0.00003 2.06334 R5 2.87785 0.00000 0.00007 -0.00006 0.00002 2.87786 R6 2.89318 -0.00000 0.00001 0.00001 0.00002 2.89320 R7 2.07987 -0.00000 -0.00004 0.00002 -0.00002 2.07986 R8 3.77519 -0.00000 -0.00003 0.00003 0.00000 3.77519 R9 2.05401 -0.00000 -0.00003 0.00002 -0.00001 2.05401 R10 2.05396 -0.00000 -0.00000 0.00001 0.00000 2.05396 R11 2.06396 0.00000 -0.00000 0.00001 0.00000 2.06397 R12 2.06317 -0.00000 -0.00000 -0.00001 -0.00001 2.06316 R13 2.06548 0.00000 0.00001 0.00001 0.00001 2.06550 A1 1.92844 -0.00000 0.00004 -0.00010 -0.00007 1.92838 A2 1.94513 0.00000 0.00001 0.00001 0.00001 1.94514 A3 1.93745 0.00001 -0.00003 0.00011 0.00008 1.93753 A4 1.88318 -0.00000 -0.00001 -0.00005 -0.00006 1.88312 A5 1.88424 0.00000 0.00000 0.00003 0.00003 1.88427 A6 1.88317 -0.00000 -0.00001 0.00002 0.00001 1.88317 A7 1.97073 0.00003 -0.00008 0.00018 0.00010 1.97083 A8 1.95573 -0.00005 -0.00003 -0.00001 -0.00005 1.95568 A9 1.87621 0.00004 -0.00007 0.00005 -0.00002 1.87619 A10 1.97233 -0.00002 0.00001 -0.00015 -0.00014 1.97218 A11 1.80052 0.00001 0.00008 0.00003 0.00010 1.80063 A12 1.87637 0.00000 0.00012 -0.00010 0.00002 1.87639 A13 1.99586 -0.00001 -0.00016 0.00013 -0.00003 1.99583 A14 1.95541 0.00004 -0.00003 0.00010 0.00006 1.95548 A15 1.95593 -0.00002 0.00013 -0.00008 0.00004 1.95597 A16 1.81460 0.00005 -0.00010 0.00004 -0.00005 1.81454 A17 1.81578 -0.00005 0.00013 -0.00012 0.00001 1.81579 A18 1.91632 -0.00001 0.00004 -0.00009 -0.00005 1.91627 A19 1.92795 0.00000 -0.00000 0.00005 0.00005 1.92799 A20 1.93765 -0.00000 -0.00001 -0.00001 -0.00002 1.93763 A21 1.94540 -0.00000 0.00003 -0.00004 -0.00001 1.94539 A22 1.88444 0.00000 0.00000 0.00003 0.00003 1.88447 A23 1.88316 -0.00000 0.00000 -0.00004 -0.00003 1.88313 A24 1.88302 -0.00000 -0.00002 0.00001 -0.00002 1.88300 D1 -3.02292 -0.00003 0.00019 0.00018 0.00037 -3.02255 D2 1.00911 0.00002 0.00028 0.00024 0.00052 1.00964 D3 -1.04879 0.00002 0.00020 0.00034 0.00054 -1.04825 D4 -0.92932 -0.00003 0.00021 0.00005 0.00026 -0.92906 D5 3.10272 0.00001 0.00030 0.00011 0.00041 3.10313 D6 1.04481 0.00001 0.00022 0.00021 0.00043 1.04524 D7 1.17035 -0.00003 0.00019 0.00015 0.00033 1.17068 D8 -1.08081 0.00001 0.00028 0.00021 0.00048 -1.08032 D9 -3.13871 0.00002 0.00019 0.00031 0.00050 -3.13821 D10 -1.13098 0.00014 0.00000 0.00000 0.00000 -1.13097 D11 3.09316 0.00006 0.00027 -0.00022 0.00004 3.09321 D12 0.92998 0.00005 0.00015 -0.00012 0.00003 0.93001 D13 1.11159 0.00008 -0.00011 0.00001 -0.00010 1.11149 D14 -0.94745 -0.00001 0.00015 -0.00021 -0.00006 -0.94751 D15 -3.11064 -0.00001 0.00003 -0.00011 -0.00007 -3.11071 D16 3.13236 0.00008 0.00008 -0.00016 -0.00008 3.13228 D17 1.07332 -0.00001 0.00034 -0.00038 -0.00004 1.07328 D18 -1.08987 -0.00001 0.00022 -0.00028 -0.00005 -1.08992 D19 -1.01477 -0.00001 0.00004 0.00009 0.00012 -1.01465 D20 1.07519 -0.00001 0.00003 0.00015 0.00018 1.07537 D21 -3.10820 -0.00001 0.00001 0.00013 0.00014 -3.10806 D22 3.01810 0.00000 0.00017 -0.00003 0.00015 3.01824 D23 -1.17512 0.00001 0.00017 0.00004 0.00021 -1.17492 D24 0.92467 0.00001 0.00015 0.00001 0.00016 0.92483 D25 1.04303 0.00000 0.00001 0.00008 0.00008 1.04312 D26 3.13300 0.00001 0.00000 0.00014 0.00014 3.13314 D27 -1.05039 0.00001 -0.00002 0.00012 0.00010 -1.05029 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000876 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-1.005938D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5311 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0922 -DE/DX = 0.0 ! ! R3 R(1,7) 1.093 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0919 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5229 -DE/DX = 0.0 ! ! R6 R(2,5) 1.531 -DE/DX = 0.0 ! ! R7 R(2,12) 1.1006 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9977 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0869 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0922 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0918 -DE/DX = 0.0 ! ! R13 R(5,11) 1.093 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.4917 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.4478 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.0079 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.8981 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.959 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.8975 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.9143 -DE/DX = 0.0 ! ! A8 A(1,2,5) 112.0549 -DE/DX = -0.0001 ! ! A9 A(1,2,12) 107.4989 -DE/DX = 0.0 ! ! A10 A(3,2,5) 113.006 -DE/DX = 0.0 ! ! A11 A(3,2,12) 103.1624 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.5078 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.3542 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.0369 -DE/DX = 0.0 ! ! A15 A(2,3,14) 112.0662 -DE/DX = 0.0 ! ! A16 A(4,3,13) 103.9688 -DE/DX = 0.0 ! ! A17 A(4,3,14) 104.0363 -DE/DX = 0.0 ! ! A18 A(13,3,14) 109.7969 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.4631 -DE/DX = 0.0 ! ! A20 A(2,5,10) 111.0192 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.4631 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.9702 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.8973 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.8891 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -173.2005 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 57.8179 -DE/DX = 0.0 ! ! D3 D(6,1,2,12) -60.0912 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -53.2459 -DE/DX = 0.0 ! ! D5 D(7,1,2,5) 177.7725 -DE/DX = 0.0 ! ! D6 D(7,1,2,12) 59.8634 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) 67.0559 -DE/DX = 0.0 ! ! D8 D(8,1,2,5) -61.9257 -DE/DX = 0.0 ! ! D9 D(8,1,2,12) -179.8348 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -64.8001 -DE/DX = 0.0001 ! ! D11 D(1,2,3,13) 177.2252 -DE/DX = 0.0001 ! ! D12 D(1,2,3,14) 53.2838 -DE/DX = 0.0001 ! ! D13 D(5,2,3,4) 63.6895 -DE/DX = 0.0001 ! ! D14 D(5,2,3,13) -54.2852 -DE/DX = 0.0 ! ! D15 D(5,2,3,14) -178.2266 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 179.4712 -DE/DX = 0.0001 ! ! D17 D(12,2,3,13) 61.4966 -DE/DX = 0.0 ! ! D18 D(12,2,3,14) -62.4449 -DE/DX = 0.0 ! ! D19 D(1,2,5,9) -58.1423 -DE/DX = 0.0 ! ! D20 D(1,2,5,10) 61.6039 -DE/DX = 0.0 ! ! D21 D(1,2,5,11) -178.0869 -DE/DX = 0.0 ! ! D22 D(3,2,5,9) 172.9242 -DE/DX = 0.0 ! ! D23 D(3,2,5,10) -67.3296 -DE/DX = 0.0 ! ! D24 D(3,2,5,11) 52.9796 -DE/DX = 0.0 ! ! D25 D(12,2,5,9) 59.7615 -DE/DX = 0.0 ! ! D26 D(12,2,5,10) 179.5077 -DE/DX = 0.0 ! ! D27 D(12,2,5,11) -60.1831 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00783532 RMS(Int)= 0.00624961 Iteration 2 RMS(Cart)= 0.00007082 RMS(Int)= 0.00624940 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00624940 Iteration 1 RMS(Cart)= 0.00495872 RMS(Int)= 0.00395577 Iteration 2 RMS(Cart)= 0.00313849 RMS(Int)= 0.00439114 Iteration 3 RMS(Cart)= 0.00198623 RMS(Int)= 0.00503389 Iteration 4 RMS(Cart)= 0.00125694 RMS(Int)= 0.00553889 Iteration 5 RMS(Cart)= 0.00079539 RMS(Int)= 0.00588737 Iteration 6 RMS(Cart)= 0.00050331 RMS(Int)= 0.00611738 Iteration 7 RMS(Cart)= 0.00031848 RMS(Int)= 0.00626628 Iteration 8 RMS(Cart)= 0.00020153 RMS(Int)= 0.00636175 Iteration 9 RMS(Cart)= 0.00012752 RMS(Int)= 0.00642263 Iteration 10 RMS(Cart)= 0.00008069 RMS(Int)= 0.00646134 Iteration 11 RMS(Cart)= 0.00005106 RMS(Int)= 0.00648590 Iteration 12 RMS(Cart)= 0.00003231 RMS(Int)= 0.00650148 Iteration 13 RMS(Cart)= 0.00002044 RMS(Int)= 0.00651134 Iteration 14 RMS(Cart)= 0.00001294 RMS(Int)= 0.00651759 Iteration 15 RMS(Cart)= 0.00000819 RMS(Int)= 0.00652154 Iteration 16 RMS(Cart)= 0.00000518 RMS(Int)= 0.00652405 Iteration 17 RMS(Cart)= 0.00000328 RMS(Int)= 0.00652563 Iteration 18 RMS(Cart)= 0.00000207 RMS(Int)= 0.00652663 Iteration 19 RMS(Cart)= 0.00000131 RMS(Int)= 0.00652727 Iteration 20 RMS(Cart)= 0.00000083 RMS(Int)= 0.00652767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059584 -1.031471 0.105721 2 6 0 0.126843 0.067007 1.155881 3 6 0 1.553724 0.164289 1.679128 4 35 0 2.211507 -1.487133 2.591039 5 6 0 -0.913553 -0.069024 2.270827 6 1 0 -1.065609 -0.989076 -0.317377 7 1 0 0.654608 -0.925287 -0.714856 8 1 0 0.079288 -2.021180 0.545496 9 1 0 -1.923761 -0.013374 1.859359 10 1 0 -0.812082 -1.025995 2.786468 11 1 0 -0.809404 0.725552 3.014128 12 1 0 -0.031038 1.043892 0.674090 13 1 0 1.682050 0.962656 2.405473 14 1 0 2.265119 0.288048 0.866738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531093 0.000000 3 C 2.551120 1.522905 0.000000 4 Br 3.397393 2.969992 1.997862 0.000000 5 C 2.518581 1.531023 2.547940 3.446675 0.000000 6 H 1.092198 2.169734 3.489582 4.409810 2.751076 7 H 1.093020 2.182394 2.779702 3.697099 3.479457 8 H 1.091884 2.176088 2.869731 3.002633 2.788085 9 H 2.754437 2.169405 3.486681 4.450590 1.092210 10 H 2.784365 2.176017 2.870543 3.064789 1.091776 11 H 3.479682 2.182503 2.771572 3.768405 1.093020 12 H 2.151974 1.100615 2.072505 3.887131 2.137050 13 H 3.506948 2.186855 1.086938 2.513210 2.796363 14 H 2.779302 2.169030 1.086912 2.475349 3.493268 6 7 8 9 10 6 H 0.000000 7 H 1.766693 0.000000 8 H 1.766515 1.766482 0.000000 9 H 2.535074 3.755816 3.125656 0.000000 10 H 3.114401 3.797446 2.609002 1.766568 0.000000 11 H 3.755598 4.332888 3.798480 1.766719 1.766282 12 H 2.487228 2.505384 3.069751 2.470845 3.058857 13 H 4.332758 3.788986 3.864147 3.775281 3.212567 14 H 3.758580 2.562688 3.195870 4.315422 3.857621 11 12 13 14 11 H 0.000000 12 H 2.486558 0.000000 13 H 2.575659 2.436998 0.000000 14 H 3.775630 2.425027 1.778418 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5949105 1.6191557 1.5159653 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 334.1440584230 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.05D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.020324 0.025808 -0.006225 Rot= 0.999970 -0.005675 -0.005224 0.000059 Ang= -0.88 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) = -2732.04946638 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001713273 0.001541533 -0.001981768 2 6 -0.002390909 -0.001711888 0.002898421 3 6 0.001492975 -0.002090772 -0.004153033 4 35 -0.000547564 0.000726353 0.001722120 5 6 0.000272558 0.001600018 0.001528254 6 1 0.000085114 0.000221659 0.000061349 7 1 0.000002259 -0.000348917 -0.000315367 8 1 0.000034150 0.000430511 0.000114397 9 1 0.000054430 -0.000000305 0.000042051 10 1 0.000107075 -0.000057486 -0.000007156 11 1 -0.000243502 0.000015422 0.000266681 12 1 -0.000123131 -0.000883741 -0.001091061 13 1 -0.000529890 -0.000988997 0.000901502 14 1 0.000073161 0.001546612 0.000013609 ------------------------------------------------------------------- Cartesian Forces: Max 0.004153033 RMS 0.001253421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002987022 RMS 0.000795835 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 84 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00217 0.00303 0.01662 0.03777 0.04162 Eigenvalues --- 0.04323 0.04531 0.04585 0.04658 0.04862 Eigenvalues --- 0.04951 0.10971 0.12036 0.12419 0.12580 Eigenvalues --- 0.13114 0.14376 0.14623 0.14934 0.16950 Eigenvalues --- 0.17822 0.18831 0.22343 0.27981 0.28640 Eigenvalues --- 0.30773 0.33244 0.33277 0.33554 0.33801 Eigenvalues --- 0.34036 0.34192 0.34248 0.34702 0.35206 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.56273477D-04 EMin= 2.17153782D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01997794 RMS(Int)= 0.00029291 Iteration 2 RMS(Cart)= 0.00029360 RMS(Int)= 0.00004508 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004508 Iteration 1 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89335 -0.00009 0.00000 -0.00042 -0.00042 2.89292 R2 2.06395 -0.00009 0.00000 0.00008 0.00008 2.06403 R3 2.06551 0.00021 0.00000 0.00022 0.00022 2.06573 R4 2.06336 -0.00034 0.00000 -0.00100 -0.00100 2.06237 R5 2.87787 -0.00011 0.00000 0.00029 0.00029 2.87816 R6 2.89321 0.00107 0.00000 0.00118 0.00118 2.89440 R7 2.07986 -0.00029 0.00000 -0.00043 -0.00043 2.07943 R8 3.77541 0.00001 0.00000 -0.00041 -0.00041 3.77501 R9 2.05402 -0.00019 0.00000 -0.00006 -0.00006 2.05396 R10 2.05397 0.00021 0.00000 0.00020 0.00020 2.05417 R11 2.06398 -0.00007 0.00000 0.00004 0.00004 2.06402 R12 2.06316 0.00006 0.00000 0.00031 0.00031 2.06346 R13 2.06551 0.00017 0.00000 0.00012 0.00012 2.06563 A1 1.92837 -0.00031 0.00000 -0.00197 -0.00197 1.92641 A2 1.94515 0.00074 0.00000 0.00133 0.00133 1.94648 A3 1.93753 -0.00048 0.00000 0.00039 0.00039 1.93792 A4 1.88311 -0.00015 0.00000 -0.00060 -0.00060 1.88251 A5 1.88426 0.00031 0.00000 0.00113 0.00113 1.88540 A6 1.88318 -0.00010 0.00000 -0.00028 -0.00028 1.88290 A7 1.97749 -0.00104 0.00000 -0.00199 -0.00201 1.97548 A8 1.93157 0.00299 0.00000 0.01948 0.01950 1.95108 A9 1.89555 -0.00141 0.00000 -0.01591 -0.01593 1.87962 A10 1.97378 -0.00144 0.00000 -0.00823 -0.00826 1.96551 A11 1.80093 0.00093 0.00000 0.00240 0.00236 1.80329 A12 1.87566 -0.00022 0.00000 0.00229 0.00236 1.87802 A13 1.99600 0.00039 0.00000 0.00112 0.00096 1.99696 A14 1.96832 -0.00109 0.00000 -0.01100 -0.01105 1.95727 A15 1.94304 0.00085 0.00000 0.01136 0.01130 1.95435 A16 1.83719 -0.00124 0.00000 -0.01890 -0.01904 1.81815 A17 1.79239 0.00114 0.00000 0.01934 0.01918 1.81157 A18 1.91618 0.00004 0.00000 -0.00077 -0.00073 1.91546 A19 1.92799 -0.00003 0.00000 0.00170 0.00170 1.92969 A20 1.93763 -0.00024 0.00000 -0.00098 -0.00098 1.93665 A21 1.94539 0.00050 0.00000 -0.00013 -0.00013 1.94525 A22 1.88447 0.00007 0.00000 -0.00036 -0.00036 1.88411 A23 1.88313 -0.00019 0.00000 -0.00053 -0.00053 1.88261 A24 1.88300 -0.00012 0.00000 0.00027 0.00027 1.88327 D1 -3.03210 -0.00003 0.00000 0.01887 0.01887 -3.01323 D2 1.01299 0.00026 0.00000 0.01526 0.01521 1.02819 D3 -1.04206 -0.00035 0.00000 0.01080 0.01086 -1.03120 D4 -0.93861 0.00006 0.00000 0.01768 0.01768 -0.92094 D5 3.10647 0.00034 0.00000 0.01406 0.01401 3.12048 D6 1.05143 -0.00027 0.00000 0.00961 0.00966 1.06109 D7 1.16113 0.00010 0.00000 0.01849 0.01848 1.17961 D8 -1.07697 0.00039 0.00000 0.01487 0.01482 -1.06215 D9 -3.13201 -0.00022 0.00000 0.01042 0.01047 -3.12154 D10 -1.06815 -0.00283 0.00000 0.00000 -0.00000 -1.06815 D11 3.11653 -0.00064 0.00000 0.03274 0.03269 -3.13396 D12 0.95360 -0.00052 0.00000 0.03331 0.03336 0.98696 D13 1.14795 -0.00082 0.00000 0.01821 0.01819 1.16614 D14 -0.95057 0.00138 0.00000 0.05095 0.05089 -0.89968 D15 -3.11350 0.00149 0.00000 0.05152 0.05155 -3.06194 D16 -3.11438 -0.00121 0.00000 0.01849 0.01850 -3.09588 D17 1.07029 0.00098 0.00000 0.05123 0.05120 1.12149 D18 -1.09264 0.00110 0.00000 0.05179 0.05187 -1.04078 D19 -1.02118 0.00009 0.00000 0.01580 0.01577 -1.00541 D20 1.06884 0.00000 0.00000 0.01582 0.01579 1.08464 D21 -3.11459 0.00002 0.00000 0.01541 0.01538 -3.09921 D22 3.02189 0.00017 0.00000 0.00884 0.00884 3.03074 D23 -1.17127 0.00008 0.00000 0.00887 0.00887 -1.16240 D24 0.92848 0.00010 0.00000 0.00846 0.00846 0.93693 D25 1.04600 -0.00006 0.00000 0.00890 0.00893 1.05493 D26 3.13602 -0.00015 0.00000 0.00893 0.00896 -3.13820 D27 -1.04742 -0.00013 0.00000 0.00852 0.00855 -1.03887 Item Value Threshold Converged? Maximum Force 0.001904 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.064819 0.001800 NO RMS Displacement 0.019988 0.001200 NO Predicted change in Energy=-1.814062D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058317 -1.035906 0.098022 2 6 0 0.122454 0.058450 1.153137 3 6 0 1.549781 0.158266 1.675136 4 35 0 2.216324 -1.494334 2.578033 5 6 0 -0.909345 -0.061090 2.278771 6 1 0 -1.058641 -0.982892 -0.337327 7 1 0 0.666501 -0.933909 -0.713881 8 1 0 0.067023 -2.027391 0.536551 9 1 0 -1.923565 -0.017439 1.875748 10 1 0 -0.799087 -1.008258 2.810791 11 1 0 -0.802596 0.747500 3.006517 12 1 0 -0.035191 1.028872 0.658887 13 1 0 1.657270 0.934689 2.428115 14 1 0 2.265497 0.322349 0.873614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530870 0.000000 3 C 2.549375 1.523059 0.000000 4 Br 3.396263 2.970818 1.997647 0.000000 5 C 2.535780 1.531649 2.541612 3.451602 0.000000 6 H 1.092239 2.168147 3.486561 4.414328 2.777765 7 H 1.093139 2.183236 2.771359 3.681403 3.493003 8 H 1.091357 2.175772 2.876116 3.011859 2.802671 9 H 2.770692 2.171202 3.483568 4.451191 1.092234 10 H 2.812226 2.175987 2.857913 3.063193 1.091938 11 H 3.491967 2.183008 2.766487 3.784614 1.093082 12 H 2.139722 1.100388 2.074331 3.888317 2.139202 13 H 3.500832 2.179226 1.086906 2.497033 2.757062 14 H 2.801163 2.177249 1.087019 2.491546 3.493009 6 7 8 9 10 6 H 0.000000 7 H 1.766438 0.000000 8 H 1.766851 1.765972 0.000000 9 H 2.564741 3.775518 3.129824 0.000000 10 H 3.158902 3.817956 2.638361 1.766487 0.000000 11 H 3.773740 4.338980 3.815363 1.766449 1.766637 12 H 2.467201 2.495871 3.060418 2.478200 3.060086 13 H 4.324461 3.787536 3.857567 3.746203 3.155182 14 H 3.770931 2.579751 3.235457 4.320645 3.861974 11 12 13 14 11 H 0.000000 12 H 2.485850 0.000000 13 H 2.533877 2.450196 0.000000 14 H 3.760748 2.416288 1.778026 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5753907 1.6209974 1.5125465 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 334.0278247585 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.17D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.006566 -0.000112 -0.002907 Rot= 0.999998 -0.000866 -0.001632 0.000403 Ang= -0.22 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04964715 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000210088 0.000637406 -0.000714525 2 6 -0.000486879 -0.000549111 0.001327771 3 6 0.000596057 -0.000146499 -0.001189530 4 35 -0.000230065 0.000213466 0.000473626 5 6 -0.000092120 0.000126019 -0.000002783 6 1 0.000001564 -0.000053644 0.000024267 7 1 0.000004827 -0.000013879 0.000044589 8 1 0.000021786 -0.000073655 0.000077324 9 1 0.000016337 -0.000033396 -0.000011744 10 1 -0.000013682 -0.000027511 0.000001268 11 1 -0.000004727 -0.000022058 -0.000020842 12 1 0.000039448 -0.000030846 -0.000023780 13 1 -0.000067309 -0.000034662 0.000011566 14 1 0.000004676 0.000008372 0.000002793 ------------------------------------------------------------------- Cartesian Forces: Max 0.001327771 RMS 0.000359611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000746324 RMS 0.000163428 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 84 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.81D-04 DEPred=-1.81D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 1.0163D+00 4.0586D-01 Trust test= 9.96D-01 RLast= 1.35D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00219 0.00303 0.01643 0.03761 0.04162 Eigenvalues --- 0.04316 0.04529 0.04583 0.04659 0.04861 Eigenvalues --- 0.04979 0.10965 0.12028 0.12385 0.12580 Eigenvalues --- 0.13204 0.14381 0.14625 0.14928 0.16927 Eigenvalues --- 0.17789 0.18994 0.22335 0.27953 0.28650 Eigenvalues --- 0.30779 0.33261 0.33279 0.33563 0.33797 Eigenvalues --- 0.34037 0.34199 0.34248 0.34702 0.35198 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.60931451D-06 EMin= 2.19022424D-03 Quartic linear search produced a step of 0.01598. Iteration 1 RMS(Cart)= 0.00152730 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89292 0.00001 -0.00001 0.00027 0.00026 2.89319 R2 2.06403 -0.00001 0.00000 -0.00006 -0.00006 2.06398 R3 2.06573 -0.00003 0.00000 -0.00014 -0.00013 2.06560 R4 2.06237 0.00010 -0.00002 0.00035 0.00033 2.06270 R5 2.87816 0.00005 0.00000 0.00020 0.00020 2.87837 R6 2.89440 0.00004 0.00002 -0.00018 -0.00016 2.89423 R7 2.07943 -0.00002 -0.00001 -0.00002 -0.00002 2.07941 R8 3.77501 -0.00004 -0.00001 -0.00023 -0.00023 3.77477 R9 2.05396 -0.00002 -0.00000 -0.00003 -0.00003 2.05392 R10 2.05417 0.00000 0.00000 -0.00006 -0.00005 2.05411 R11 2.06402 -0.00001 0.00000 -0.00005 -0.00004 2.06398 R12 2.06346 0.00002 0.00000 0.00011 0.00011 2.06357 R13 2.06563 -0.00003 0.00000 -0.00011 -0.00011 2.06552 A1 1.92641 0.00006 -0.00003 0.00079 0.00075 1.92716 A2 1.94648 -0.00001 0.00002 -0.00018 -0.00015 1.94633 A3 1.93792 -0.00008 0.00001 -0.00075 -0.00075 1.93718 A4 1.88251 0.00001 -0.00001 0.00054 0.00053 1.88305 A5 1.88540 -0.00001 0.00002 -0.00027 -0.00025 1.88515 A6 1.88290 0.00002 -0.00000 -0.00012 -0.00013 1.88277 A7 1.97548 -0.00029 -0.00003 -0.00135 -0.00138 1.97410 A8 1.95108 0.00030 0.00031 0.00018 0.00049 1.95157 A9 1.87962 -0.00018 -0.00025 -0.00008 -0.00034 1.87928 A10 1.96551 0.00019 -0.00013 0.00151 0.00138 1.96689 A11 1.80329 -0.00001 0.00004 -0.00033 -0.00030 1.80299 A12 1.87802 -0.00005 0.00004 0.00003 0.00007 1.87809 A13 1.99696 -0.00007 0.00002 -0.00060 -0.00059 1.99638 A14 1.95727 -0.00022 -0.00018 -0.00032 -0.00050 1.95677 A15 1.95435 0.00019 0.00018 0.00009 0.00027 1.95462 A16 1.81815 -0.00022 -0.00030 0.00014 -0.00017 1.81798 A17 1.81157 0.00028 0.00031 0.00026 0.00056 1.81213 A18 1.91546 0.00003 -0.00001 0.00051 0.00050 1.91596 A19 1.92969 -0.00003 0.00003 -0.00046 -0.00043 1.92926 A20 1.93665 0.00000 -0.00002 0.00010 0.00008 1.93674 A21 1.94525 0.00001 -0.00000 0.00021 0.00021 1.94546 A22 1.88411 -0.00001 -0.00001 -0.00028 -0.00028 1.88382 A23 1.88261 0.00002 -0.00001 0.00026 0.00025 1.88286 A24 1.88327 0.00000 0.00000 0.00017 0.00017 1.88344 D1 -3.01323 0.00016 0.00030 -0.00214 -0.00184 -3.01507 D2 1.02819 -0.00011 0.00024 -0.00323 -0.00298 1.02521 D3 -1.03120 -0.00012 0.00017 -0.00331 -0.00314 -1.03433 D4 -0.92094 0.00020 0.00028 -0.00104 -0.00076 -0.92170 D5 3.12048 -0.00007 0.00022 -0.00213 -0.00191 3.11857 D6 1.06109 -0.00007 0.00015 -0.00222 -0.00206 1.05903 D7 1.17961 0.00017 0.00030 -0.00183 -0.00153 1.17808 D8 -1.06215 -0.00010 0.00024 -0.00292 -0.00268 -1.06483 D9 -3.12154 -0.00010 0.00017 -0.00300 -0.00283 -3.12437 D10 -1.06815 -0.00075 -0.00000 0.00000 0.00000 -1.06814 D11 -3.13396 -0.00026 0.00052 0.00048 0.00101 -3.13296 D12 0.98696 -0.00028 0.00053 -0.00002 0.00052 0.98747 D13 1.16614 -0.00042 0.00029 0.00039 0.00068 1.16682 D14 -0.89968 0.00007 0.00081 0.00088 0.00169 -0.89799 D15 -3.06194 0.00004 0.00082 0.00037 0.00120 -3.06074 D16 -3.09588 -0.00039 0.00030 0.00093 0.00123 -3.09465 D17 1.12149 0.00009 0.00082 0.00142 0.00223 1.12372 D18 -1.04078 0.00007 0.00083 0.00092 0.00175 -1.03903 D19 -1.00541 0.00004 0.00025 0.00104 0.00129 -1.00412 D20 1.08464 0.00002 0.00025 0.00046 0.00071 1.08535 D21 -3.09921 0.00003 0.00025 0.00088 0.00113 -3.09809 D22 3.03074 0.00003 0.00014 0.00146 0.00161 3.03234 D23 -1.16240 0.00001 0.00014 0.00088 0.00102 -1.16138 D24 0.93693 0.00002 0.00014 0.00131 0.00144 0.93838 D25 1.05493 -0.00003 0.00014 0.00106 0.00120 1.05613 D26 -3.13820 -0.00006 0.00014 0.00048 0.00062 -3.13758 D27 -1.03887 -0.00004 0.00014 0.00090 0.00104 -1.03783 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.005432 0.001800 NO RMS Displacement 0.001528 0.001200 NO Predicted change in Energy=-8.462190D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057852 -1.035644 0.098379 2 6 0 0.122218 0.058653 1.153877 3 6 0 1.550175 0.157761 1.674597 4 35 0 2.216036 -1.495970 2.575652 5 6 0 -0.910104 -0.060341 2.278971 6 1 0 -1.058665 -0.985031 -0.336054 7 1 0 0.666377 -0.932334 -0.713790 8 1 0 0.069897 -2.026924 0.537113 9 1 0 -1.923919 -0.017684 1.874891 10 1 0 -0.800021 -1.007171 2.811748 11 1 0 -0.804346 0.748848 3.006111 12 1 0 -0.034866 1.028979 0.659286 13 1 0 1.657866 0.933157 2.428580 14 1 0 2.265313 0.322606 0.872755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531008 0.000000 3 C 2.548417 1.523166 0.000000 4 Br 3.394016 2.970248 1.997523 0.000000 5 C 2.536243 1.531563 2.542796 3.452796 0.000000 6 H 1.092209 2.168791 3.486365 4.411661 2.777675 7 H 1.093069 2.183196 2.770163 3.679614 3.493177 8 H 1.091533 2.175492 2.873664 3.007235 2.803912 9 H 2.770279 2.170798 3.484283 4.451475 1.092210 10 H 2.813183 2.176015 2.858951 3.064517 1.091997 11 H 3.492359 2.183040 2.768769 3.787771 1.093025 12 H 2.139582 1.100376 2.074182 3.887722 2.139167 13 H 3.499957 2.178954 1.086888 2.496766 2.757515 14 H 2.800285 2.177512 1.086990 2.491888 3.493904 6 7 8 9 10 6 H 0.000000 7 H 1.766701 0.000000 8 H 1.766809 1.765977 0.000000 9 H 2.563729 3.774585 3.130815 0.000000 10 H 3.158488 3.819076 2.640193 1.766334 0.000000 11 H 3.773736 4.339017 3.816433 1.766543 1.766748 12 H 2.468826 2.494760 3.060137 2.478249 3.060140 13 H 4.324602 3.786502 3.855045 3.746980 3.154822 14 H 3.770937 2.578487 3.233079 4.320850 3.863195 11 12 13 14 11 H 0.000000 12 H 2.485590 0.000000 13 H 2.535744 2.450495 0.000000 14 H 3.762406 2.415649 1.778302 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5742799 1.6215350 1.5129816 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 334.0530246096 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.17D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.001102 0.001472 -0.000333 Rot= 1.000000 -0.000286 -0.000190 0.000178 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04964795 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147945 0.000476762 -0.000513310 2 6 -0.000349864 -0.000537613 0.000983973 3 6 0.000366617 -0.000125152 -0.000958173 4 35 -0.000164570 0.000193462 0.000500624 5 6 -0.000004645 -0.000003405 -0.000007405 6 1 0.000001481 0.000002729 0.000004173 7 1 0.000002529 -0.000002982 0.000003671 8 1 -0.000004691 0.000001066 -0.000000686 9 1 0.000000754 -0.000001740 -0.000000070 10 1 -0.000001689 0.000002897 0.000000803 11 1 0.000003830 -0.000002283 -0.000002638 12 1 0.000002764 -0.000004438 -0.000008594 13 1 0.000001961 -0.000000261 -0.000003730 14 1 -0.000002423 0.000000959 0.000001360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000983973 RMS 0.000279283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000704756 RMS 0.000145910 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 84 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.01D-07 DEPred=-8.46D-07 R= 9.46D-01 Trust test= 9.46D-01 RLast= 9.14D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00221 0.00311 0.01617 0.03738 0.04176 Eigenvalues --- 0.04329 0.04528 0.04597 0.04652 0.04844 Eigenvalues --- 0.04937 0.10974 0.12043 0.12427 0.12629 Eigenvalues --- 0.13249 0.14383 0.14646 0.14940 0.16980 Eigenvalues --- 0.17853 0.19061 0.22624 0.28326 0.28375 Eigenvalues --- 0.30692 0.33204 0.33292 0.33555 0.33824 Eigenvalues --- 0.34054 0.34200 0.34259 0.34709 0.35210 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.42895236D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85011 0.14989 Iteration 1 RMS(Cart)= 0.00036931 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89319 -0.00001 -0.00004 0.00001 -0.00002 2.89316 R2 2.06398 -0.00000 0.00001 -0.00002 -0.00001 2.06397 R3 2.06560 -0.00000 0.00002 -0.00002 -0.00000 2.06560 R4 2.06270 -0.00000 -0.00005 0.00005 -0.00000 2.06269 R5 2.87837 0.00004 -0.00003 0.00013 0.00010 2.87846 R6 2.89423 -0.00000 0.00002 -0.00006 -0.00003 2.89420 R7 2.07941 -0.00000 0.00000 -0.00001 -0.00000 2.07940 R8 3.77477 0.00001 0.00004 -0.00003 0.00000 3.77477 R9 2.05392 -0.00000 0.00001 -0.00001 -0.00001 2.05392 R10 2.05411 -0.00000 0.00001 -0.00002 -0.00001 2.05411 R11 2.06398 -0.00000 0.00001 -0.00001 0.00000 2.06398 R12 2.06357 -0.00000 -0.00002 0.00002 0.00000 2.06358 R13 2.06552 -0.00000 0.00002 -0.00003 -0.00001 2.06551 A1 1.92716 -0.00001 -0.00011 0.00006 -0.00005 1.92711 A2 1.94633 -0.00000 0.00002 -0.00002 0.00000 1.94633 A3 1.93718 0.00001 0.00011 -0.00008 0.00003 1.93721 A4 1.88305 0.00000 -0.00008 0.00010 0.00002 1.88307 A5 1.88515 0.00000 0.00004 -0.00004 0.00000 1.88515 A6 1.88277 -0.00000 0.00002 -0.00002 -0.00000 1.88277 A7 1.97410 -0.00007 0.00021 -0.00015 0.00005 1.97415 A8 1.95157 0.00025 -0.00007 -0.00001 -0.00009 1.95148 A9 1.87928 -0.00022 0.00005 -0.00011 -0.00006 1.87922 A10 1.96689 -0.00001 -0.00021 0.00027 0.00006 1.96695 A11 1.80299 -0.00001 0.00004 -0.00011 -0.00007 1.80292 A12 1.87809 0.00001 -0.00001 0.00011 0.00010 1.87819 A13 1.99638 0.00007 0.00009 0.00020 0.00029 1.99666 A14 1.95677 -0.00016 0.00008 -0.00015 -0.00008 1.95669 A15 1.95462 0.00013 -0.00004 -0.00001 -0.00005 1.95457 A16 1.81798 -0.00028 0.00003 -0.00010 -0.00007 1.81791 A17 1.81213 0.00023 -0.00008 0.00004 -0.00004 1.81209 A18 1.91596 0.00000 -0.00008 0.00002 -0.00005 1.91591 A19 1.92926 -0.00000 0.00006 -0.00007 -0.00000 1.92926 A20 1.93674 0.00000 -0.00001 -0.00001 -0.00002 1.93672 A21 1.94546 -0.00000 -0.00003 0.00005 0.00002 1.94548 A22 1.88382 -0.00000 0.00004 -0.00006 -0.00002 1.88380 A23 1.88286 0.00000 -0.00004 0.00006 0.00002 1.88288 A24 1.88344 -0.00000 -0.00003 0.00003 0.00000 1.88345 D1 -3.01507 0.00011 0.00028 0.00051 0.00079 -3.01428 D2 1.02521 -0.00004 0.00045 0.00028 0.00073 1.02594 D3 -1.03433 -0.00007 0.00047 0.00023 0.00070 -1.03364 D4 -0.92170 0.00011 0.00011 0.00066 0.00078 -0.92092 D5 3.11857 -0.00004 0.00029 0.00043 0.00072 3.11929 D6 1.05903 -0.00007 0.00031 0.00038 0.00069 1.05972 D7 1.17808 0.00011 0.00023 0.00057 0.00080 1.17888 D8 -1.06483 -0.00004 0.00040 0.00034 0.00074 -1.06409 D9 -3.12437 -0.00007 0.00042 0.00028 0.00071 -3.12366 D10 -1.06814 -0.00070 -0.00000 0.00000 0.00000 -1.06814 D11 -3.13296 -0.00027 -0.00015 0.00010 -0.00005 -3.13301 D12 0.98747 -0.00025 -0.00008 0.00019 0.00011 0.98759 D13 1.16682 -0.00041 -0.00010 0.00008 -0.00002 1.16680 D14 -0.89799 0.00002 -0.00025 0.00018 -0.00007 -0.89806 D15 -3.06074 0.00004 -0.00018 0.00027 0.00009 -3.06065 D16 -3.09465 -0.00041 -0.00018 0.00027 0.00009 -3.09457 D17 1.12372 0.00003 -0.00033 0.00037 0.00003 1.12375 D18 -1.03903 0.00004 -0.00026 0.00046 0.00020 -1.03883 D19 -1.00412 0.00008 -0.00019 0.00041 0.00022 -1.00390 D20 1.08535 0.00008 -0.00011 0.00028 0.00018 1.08552 D21 -3.09809 0.00008 -0.00017 0.00035 0.00018 -3.09791 D22 3.03234 -0.00004 -0.00024 0.00041 0.00017 3.03251 D23 -1.16138 -0.00004 -0.00015 0.00028 0.00013 -1.16125 D24 0.93838 -0.00004 -0.00022 0.00034 0.00013 0.93850 D25 1.05613 -0.00003 -0.00018 0.00034 0.00016 1.05629 D26 -3.13758 -0.00003 -0.00009 0.00021 0.00012 -3.13747 D27 -1.03783 -0.00004 -0.00016 0.00027 0.00012 -1.03771 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001733 0.001800 YES RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-2.561312D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.531 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0922 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0915 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5232 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5316 -DE/DX = 0.0 ! ! R7 R(2,12) 1.1004 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9975 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0869 -DE/DX = 0.0 ! ! R10 R(3,14) 1.087 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0922 -DE/DX = 0.0 ! ! R12 R(5,10) 1.092 -DE/DX = 0.0 ! ! R13 R(5,11) 1.093 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.4182 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.5162 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.9921 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.8906 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.0111 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.8749 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.1075 -DE/DX = -0.0001 ! ! A8 A(1,2,5) 111.8167 -DE/DX = 0.0003 ! ! A9 A(1,2,12) 107.675 -DE/DX = -0.0002 ! ! A10 A(3,2,5) 112.6945 -DE/DX = 0.0 ! ! A11 A(3,2,12) 103.3038 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.6064 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.384 -DE/DX = 0.0001 ! ! A14 A(2,3,13) 112.1148 -DE/DX = -0.0002 ! ! A15 A(2,3,14) 111.9912 -DE/DX = 0.0001 ! ! A16 A(4,3,13) 104.1626 -DE/DX = -0.0003 ! ! A17 A(4,3,14) 103.8273 -DE/DX = 0.0002 ! ! A18 A(13,3,14) 109.7765 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.5386 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.9668 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.4669 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.9352 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.8797 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9134 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -172.7506 -DE/DX = 0.0001 ! ! D2 D(6,1,2,5) 58.7401 -DE/DX = 0.0 ! ! D3 D(6,1,2,12) -59.2629 -DE/DX = -0.0001 ! ! D4 D(7,1,2,3) -52.8096 -DE/DX = 0.0001 ! ! D5 D(7,1,2,5) 178.6811 -DE/DX = 0.0 ! ! D6 D(7,1,2,12) 60.6782 -DE/DX = -0.0001 ! ! D7 D(8,1,2,3) 67.4989 -DE/DX = 0.0001 ! ! D8 D(8,1,2,5) -61.0104 -DE/DX = 0.0 ! ! D9 D(8,1,2,12) -179.0133 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) -61.2001 -DE/DX = -0.0007 ! ! D11 D(1,2,3,13) -179.5052 -DE/DX = -0.0003 ! ! D12 D(1,2,3,14) 56.5781 -DE/DX = -0.0003 ! ! D13 D(5,2,3,4) 66.854 -DE/DX = -0.0004 ! ! D14 D(5,2,3,13) -51.4511 -DE/DX = 0.0 ! ! D15 D(5,2,3,14) -175.3678 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -177.3104 -DE/DX = -0.0004 ! ! D17 D(12,2,3,13) 64.3845 -DE/DX = 0.0 ! ! D18 D(12,2,3,14) -59.5322 -DE/DX = 0.0 ! ! D19 D(1,2,5,9) -57.5319 -DE/DX = 0.0001 ! ! D20 D(1,2,5,10) 62.1858 -DE/DX = 0.0001 ! ! D21 D(1,2,5,11) -177.5073 -DE/DX = 0.0001 ! ! D22 D(3,2,5,9) 173.7404 -DE/DX = 0.0 ! ! D23 D(3,2,5,10) -66.5419 -DE/DX = 0.0 ! ! D24 D(3,2,5,11) 53.765 -DE/DX = 0.0 ! ! D25 D(12,2,5,9) 60.512 -DE/DX = 0.0 ! ! D26 D(12,2,5,10) -179.7703 -DE/DX = 0.0 ! ! D27 D(12,2,5,11) -59.4634 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00783095 RMS(Int)= 0.00624803 Iteration 2 RMS(Cart)= 0.00007141 RMS(Int)= 0.00624783 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00624783 Iteration 1 RMS(Cart)= 0.00495324 RMS(Int)= 0.00395282 Iteration 2 RMS(Cart)= 0.00313332 RMS(Int)= 0.00438801 Iteration 3 RMS(Cart)= 0.00198190 RMS(Int)= 0.00503010 Iteration 4 RMS(Cart)= 0.00125354 RMS(Int)= 0.00553428 Iteration 5 RMS(Cart)= 0.00079282 RMS(Int)= 0.00588199 Iteration 6 RMS(Cart)= 0.00050143 RMS(Int)= 0.00611136 Iteration 7 RMS(Cart)= 0.00031713 RMS(Int)= 0.00625977 Iteration 8 RMS(Cart)= 0.00020057 RMS(Int)= 0.00635487 Iteration 9 RMS(Cart)= 0.00012685 RMS(Int)= 0.00641548 Iteration 10 RMS(Cart)= 0.00008022 RMS(Int)= 0.00645400 Iteration 11 RMS(Cart)= 0.00005074 RMS(Int)= 0.00647843 Iteration 12 RMS(Cart)= 0.00003209 RMS(Int)= 0.00649391 Iteration 13 RMS(Cart)= 0.00002029 RMS(Int)= 0.00650372 Iteration 14 RMS(Cart)= 0.00001283 RMS(Int)= 0.00650992 Iteration 15 RMS(Cart)= 0.00000812 RMS(Int)= 0.00651384 Iteration 16 RMS(Cart)= 0.00000513 RMS(Int)= 0.00651633 Iteration 17 RMS(Cart)= 0.00000325 RMS(Int)= 0.00651790 Iteration 18 RMS(Cart)= 0.00000205 RMS(Int)= 0.00651889 Iteration 19 RMS(Cart)= 0.00000130 RMS(Int)= 0.00651952 Iteration 20 RMS(Cart)= 0.00000082 RMS(Int)= 0.00651992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060135 -1.039514 0.113585 2 6 0 0.128088 0.069187 1.152502 3 6 0 1.551704 0.166471 1.685475 4 35 0 2.236853 -1.513382 2.521681 5 6 0 -0.914874 -0.059547 2.266647 6 1 0 -1.061026 -0.988790 -0.320647 7 1 0 0.663962 -0.953049 -0.700682 8 1 0 0.061547 -2.024988 0.566903 9 1 0 -1.924790 -0.019043 1.852687 10 1 0 -0.806202 -1.008553 2.795834 11 1 0 -0.819687 0.746451 2.998773 12 1 0 -0.026518 1.042747 0.663520 13 1 0 1.666337 0.935535 2.444902 14 1 0 2.262850 0.335382 0.880935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531011 0.000000 3 C 2.554068 1.523223 0.000000 4 Br 3.361492 2.970869 1.997642 0.000000 5 C 2.515271 1.531555 2.544180 3.480238 0.000000 6 H 1.092206 2.168749 3.490775 4.385206 2.752987 7 H 1.093080 2.183212 2.781214 3.629267 3.477945 8 H 1.091541 2.175528 2.876503 2.968982 2.775875 9 H 2.746412 2.170795 3.485454 4.472121 1.092215 10 H 2.784248 2.175997 2.858899 3.096804 1.091998 11 H 3.477197 2.183044 2.772115 3.831043 1.093024 12 H 2.153920 1.100375 2.074376 3.887081 2.138748 13 H 3.509497 2.187937 1.086890 2.515666 2.772114 14 H 2.806319 2.168367 1.086988 2.471973 3.489139 6 7 8 9 10 6 H 0.000000 7 H 1.766717 0.000000 8 H 1.766811 1.765992 0.000000 9 H 2.531774 3.754157 3.102030 0.000000 10 H 3.126944 3.793426 2.598896 1.766322 0.000000 11 H 3.753379 4.333068 3.790968 1.766563 1.766750 12 H 2.483130 2.514162 3.070519 2.478901 3.059820 13 H 4.334720 3.803446 3.855766 3.762729 3.164820 14 H 3.774306 2.591912 3.242792 4.313496 3.859026 11 12 13 14 11 H 0.000000 12 H 2.484011 0.000000 13 H 2.553985 2.459792 0.000000 14 H 3.762479 2.406001 1.778202 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6091944 1.6192275 1.5157893 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 334.2164150444 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.00D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.020677 0.025085 -0.005986 Rot= 0.999970 -0.005548 -0.005383 -0.000292 Ang= -0.89 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) = -2732.04927483 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001891187 0.002061272 -0.002650468 2 6 -0.002850803 -0.002390705 0.004081149 3 6 0.002012034 -0.002016193 -0.005342435 4 35 -0.000705679 0.000829182 0.002370338 5 6 0.000242810 0.001628076 0.001507427 6 1 0.000081497 0.000224272 0.000056679 7 1 -0.000007154 -0.000359296 -0.000304645 8 1 0.000026990 0.000431679 0.000102544 9 1 0.000054078 0.000005222 0.000039995 10 1 0.000101732 -0.000048388 -0.000005403 11 1 -0.000239962 0.000010909 0.000272050 12 1 -0.000139683 -0.000902139 -0.001074001 13 1 -0.000513747 -0.001028818 0.000858334 14 1 0.000046697 0.001554927 0.000088435 ------------------------------------------------------------------- Cartesian Forces: Max 0.005342435 RMS 0.001549901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003658871 RMS 0.000928606 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 85 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00221 0.00311 0.01613 0.03745 0.04174 Eigenvalues --- 0.04332 0.04528 0.04597 0.04652 0.04843 Eigenvalues --- 0.04926 0.10985 0.12044 0.12433 0.12631 Eigenvalues --- 0.13253 0.14386 0.14635 0.14943 0.16974 Eigenvalues --- 0.17843 0.19053 0.22612 0.28319 0.28361 Eigenvalues --- 0.30676 0.33204 0.33292 0.33556 0.33825 Eigenvalues --- 0.34054 0.34199 0.34260 0.34710 0.35214 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.62749195D-04 EMin= 2.21497524D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01994200 RMS(Int)= 0.00030256 Iteration 2 RMS(Cart)= 0.00030283 RMS(Int)= 0.00004795 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004795 Iteration 1 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89319 -0.00006 0.00000 -0.00019 -0.00019 2.89300 R2 2.06397 -0.00009 0.00000 -0.00001 -0.00001 2.06396 R3 2.06562 0.00019 0.00000 0.00002 0.00002 2.06564 R4 2.06271 -0.00035 0.00000 -0.00061 -0.00061 2.06210 R5 2.87847 0.00003 0.00000 0.00137 0.00137 2.87984 R6 2.89422 0.00108 0.00000 0.00095 0.00095 2.89517 R7 2.07941 -0.00030 0.00000 -0.00051 -0.00051 2.07890 R8 3.77500 0.00005 0.00000 -0.00058 -0.00058 3.77442 R9 2.05392 -0.00018 0.00000 -0.00011 -0.00011 2.05381 R10 2.05411 0.00021 0.00000 0.00011 0.00011 2.05422 R11 2.06399 -0.00006 0.00000 -0.00000 -0.00000 2.06399 R12 2.06358 0.00005 0.00000 0.00046 0.00046 2.06404 R13 2.06552 0.00017 0.00000 -0.00008 -0.00008 2.06544 A1 1.92710 -0.00032 0.00000 -0.00143 -0.00143 1.92567 A2 1.94633 0.00074 0.00000 0.00133 0.00133 1.94766 A3 1.93721 -0.00047 0.00000 -0.00038 -0.00038 1.93684 A4 1.88306 -0.00015 0.00000 0.00015 0.00015 1.88321 A5 1.88515 0.00030 0.00000 0.00078 0.00078 1.88593 A6 1.88277 -0.00010 0.00000 -0.00042 -0.00042 1.88236 A7 1.98077 -0.00105 0.00000 -0.00279 -0.00282 1.97795 A8 1.92736 0.00327 0.00000 0.01937 0.01939 1.94675 A9 1.89852 -0.00167 0.00000 -0.01634 -0.01636 1.88215 A10 1.96848 -0.00146 0.00000 -0.00633 -0.00636 1.96212 A11 1.80318 0.00091 0.00000 0.00161 0.00155 1.80473 A12 1.87754 -0.00022 0.00000 0.00254 0.00262 1.88016 A13 1.99688 0.00062 0.00000 0.00289 0.00272 1.99960 A14 1.96952 -0.00130 0.00000 -0.01217 -0.01222 1.95731 A15 1.94164 0.00099 0.00000 0.01118 0.01111 1.95274 A16 1.84042 -0.00161 0.00000 -0.01919 -0.01931 1.82110 A17 1.78863 0.00138 0.00000 0.01933 0.01913 1.80776 A18 1.91580 0.00004 0.00000 -0.00061 -0.00056 1.91525 A19 1.92926 -0.00003 0.00000 0.00118 0.00118 1.93044 A20 1.93672 -0.00023 0.00000 -0.00093 -0.00093 1.93578 A21 1.94548 0.00050 0.00000 0.00022 0.00022 1.94570 A22 1.88380 0.00007 0.00000 -0.00081 -0.00081 1.88299 A23 1.88288 -0.00019 0.00000 -0.00008 -0.00008 1.88281 A24 1.88344 -0.00013 0.00000 0.00039 0.00039 1.88384 D1 -3.02389 0.00011 0.00000 0.01927 0.01926 -3.00464 D2 1.02928 0.00020 0.00000 0.01388 0.01383 1.04310 D3 -1.02738 -0.00043 0.00000 0.00934 0.00941 -1.01797 D4 -0.93054 0.00019 0.00000 0.01937 0.01935 -0.91119 D5 3.12263 0.00028 0.00000 0.01397 0.01392 3.13655 D6 1.06597 -0.00034 0.00000 0.00944 0.00950 1.07548 D7 1.16927 0.00024 0.00000 0.01948 0.01946 1.18873 D8 -1.06074 0.00034 0.00000 0.01408 0.01403 -1.04671 D9 -3.11740 -0.00029 0.00000 0.00955 0.00961 -3.10779 D10 -1.00531 -0.00366 0.00000 0.00000 -0.00000 -1.00531 D11 -3.10971 -0.00097 0.00000 0.03286 0.03282 -3.07689 D12 1.01122 -0.00081 0.00000 0.03421 0.03428 1.04550 D13 1.20320 -0.00128 0.00000 0.01897 0.01894 1.22215 D14 -0.90119 0.00141 0.00000 0.05183 0.05176 -0.84943 D15 -3.06344 0.00156 0.00000 0.05318 0.05322 -3.01022 D16 -3.05807 -0.00170 0.00000 0.01995 0.01996 -3.03810 D17 1.12072 0.00099 0.00000 0.05281 0.05279 1.17351 D18 -1.04153 0.00115 0.00000 0.05416 0.05424 -0.98729 D19 -1.01034 0.00020 0.00000 0.01637 0.01634 -0.99400 D20 1.07908 0.00011 0.00000 0.01552 0.01549 1.09457 D21 -3.10435 0.00013 0.00000 0.01553 0.01551 -3.08885 D22 3.03609 0.00009 0.00000 0.00921 0.00920 3.04529 D23 -1.15767 0.00000 0.00000 0.00836 0.00835 -1.14932 D24 0.94208 0.00002 0.00000 0.00837 0.00836 0.95044 D25 1.05915 -0.00011 0.00000 0.00909 0.00912 1.06828 D26 -3.13461 -0.00019 0.00000 0.00824 0.00827 -3.12634 D27 -1.03486 -0.00018 0.00000 0.00825 0.00828 -1.02657 Item Value Threshold Converged? Maximum Force 0.001867 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.065555 0.001800 NO RMS Displacement 0.019947 0.001200 NO Predicted change in Energy=-1.848083D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059114 -1.043762 0.106325 2 6 0 0.123478 0.060635 1.150671 3 6 0 1.548680 0.159962 1.681095 4 35 0 2.246328 -1.519467 2.507026 5 6 0 -0.911809 -0.051132 2.274455 6 1 0 -1.054014 -0.983098 -0.340206 7 1 0 0.675948 -0.961804 -0.698543 8 1 0 0.048920 -2.030871 0.558765 9 1 0 -1.925112 -0.022334 1.867860 10 1 0 -0.795629 -0.990471 2.819563 11 1 0 -0.814492 0.768238 2.991234 12 1 0 -0.029872 1.027593 0.648962 13 1 0 1.642513 0.905346 2.466461 14 1 0 2.262284 0.370072 0.888447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530912 0.000000 3 C 2.552226 1.523948 0.000000 4 Br 3.362250 2.973704 1.997338 0.000000 5 C 2.532428 1.532058 2.539812 3.490548 0.000000 6 H 1.092198 2.167621 3.488017 4.391661 2.779431 7 H 1.093089 2.184078 2.771768 3.612859 3.491277 8 H 1.091218 2.174927 2.882473 2.980915 2.790333 9 H 2.761932 2.172087 3.483583 4.477818 1.092214 10 H 2.811931 2.175955 2.848753 3.103388 1.092244 11 H 3.489504 2.183612 2.769666 3.851840 1.092982 12 H 2.141453 1.100107 2.076032 3.888573 2.140955 13 H 3.502114 2.179979 1.086831 2.499191 2.734278 14 H 2.828344 2.176926 1.087045 2.488054 3.489026 6 7 8 9 10 6 H 0.000000 7 H 1.766813 0.000000 8 H 1.767043 1.765472 0.000000 9 H 2.560749 3.772869 3.105600 0.000000 10 H 3.170325 3.813584 2.628098 1.766001 0.000000 11 H 3.771345 4.339229 3.807544 1.766480 1.767168 12 H 2.463778 2.504327 3.060808 2.485959 3.061123 13 H 4.326068 3.799704 3.847104 3.734550 3.108591 14 H 3.786620 2.609385 3.282102 4.318277 3.864081 11 12 13 14 11 H 0.000000 12 H 2.483773 0.000000 13 H 2.516160 2.472876 0.000000 14 H 3.747906 2.396594 1.777854 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5944039 1.6182107 1.5096066 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 333.9691061205 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.13D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.006535 -0.000587 -0.002041 Rot= 0.999997 -0.000929 -0.002060 -0.000014 Ang= -0.26 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04945721 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000389111 0.001008670 -0.001119737 2 6 -0.000665639 -0.001276788 0.002185124 3 6 0.000803154 -0.000090912 -0.002143028 4 35 -0.000519519 0.000365471 0.001046036 5 6 0.000011207 0.000002212 0.000004931 6 1 -0.000010033 -0.000009277 -0.000011819 7 1 -0.000007205 -0.000002321 -0.000011342 8 1 0.000009291 -0.000006426 0.000004921 9 1 -0.000005190 0.000011882 0.000003054 10 1 0.000015337 0.000010923 0.000002063 11 1 -0.000008576 0.000013313 0.000013022 12 1 -0.000037012 -0.000020561 0.000005158 13 1 0.000026344 -0.000022572 0.000020868 14 1 -0.000001270 0.000016386 0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.002185124 RMS 0.000617594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001534550 RMS 0.000318902 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 85 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.82D-04 DEPred=-1.85D-04 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 1.0163D+00 4.1518D-01 Trust test= 9.87D-01 RLast= 1.38D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00311 0.01638 0.03734 0.04176 Eigenvalues --- 0.04331 0.04521 0.04596 0.04653 0.04843 Eigenvalues --- 0.04927 0.10973 0.12039 0.12377 0.12622 Eigenvalues --- 0.13274 0.14382 0.14645 0.14942 0.16897 Eigenvalues --- 0.17817 0.19066 0.22742 0.28255 0.28378 Eigenvalues --- 0.30714 0.33199 0.33293 0.33557 0.33822 Eigenvalues --- 0.34055 0.34200 0.34260 0.34711 0.35209 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.36705416D-07 EMin= 2.23283336D-03 Quartic linear search produced a step of 0.00746. Iteration 1 RMS(Cart)= 0.00083985 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89300 0.00001 -0.00000 0.00006 0.00005 2.89306 R2 2.06396 0.00001 -0.00000 0.00004 0.00004 2.06399 R3 2.06564 0.00000 0.00000 0.00002 0.00002 2.06566 R4 2.06210 0.00001 -0.00000 0.00000 -0.00000 2.06210 R5 2.87984 -0.00007 0.00001 -0.00016 -0.00015 2.87969 R6 2.89517 0.00001 0.00001 0.00003 0.00004 2.89521 R7 2.07890 -0.00002 -0.00000 -0.00004 -0.00005 2.07885 R8 3.77442 -0.00006 -0.00000 -0.00010 -0.00011 3.77431 R9 2.05381 0.00000 -0.00000 0.00000 0.00000 2.05382 R10 2.05422 0.00000 0.00000 -0.00001 -0.00001 2.05421 R11 2.06399 0.00000 -0.00000 0.00001 0.00001 2.06399 R12 2.06404 -0.00001 0.00000 -0.00004 -0.00004 2.06401 R13 2.06544 0.00002 -0.00000 0.00006 0.00005 2.06549 A1 1.92567 0.00002 -0.00001 0.00012 0.00011 1.92578 A2 1.94766 0.00001 0.00001 -0.00005 -0.00004 1.94762 A3 1.93684 -0.00001 -0.00000 0.00002 0.00002 1.93686 A4 1.88321 -0.00001 0.00000 -0.00010 -0.00010 1.88311 A5 1.88593 -0.00000 0.00001 0.00001 0.00002 1.88595 A6 1.88236 -0.00000 -0.00000 -0.00001 -0.00001 1.88234 A7 1.97795 -0.00021 -0.00002 -0.00032 -0.00034 1.97761 A8 1.94675 0.00065 0.00014 0.00019 0.00033 1.94708 A9 1.88215 -0.00047 -0.00012 -0.00004 -0.00016 1.88200 A10 1.96212 -0.00006 -0.00005 -0.00006 -0.00011 1.96201 A11 1.80473 0.00004 0.00001 0.00054 0.00055 1.80528 A12 1.88016 -0.00001 0.00002 -0.00029 -0.00027 1.87989 A13 1.99960 -0.00024 0.00002 -0.00103 -0.00101 1.99858 A14 1.95731 -0.00023 -0.00009 0.00056 0.00047 1.95777 A15 1.95274 0.00035 0.00008 0.00016 0.00025 1.95299 A16 1.82110 -0.00050 -0.00014 -0.00011 -0.00026 1.82084 A17 1.80776 0.00065 0.00014 0.00033 0.00047 1.80823 A18 1.91525 -0.00002 -0.00000 0.00007 0.00006 1.91531 A19 1.93044 0.00001 0.00001 0.00002 0.00003 1.93047 A20 1.93578 -0.00001 -0.00001 0.00004 0.00004 1.93582 A21 1.94570 0.00001 0.00000 -0.00003 -0.00003 1.94567 A22 1.88299 0.00001 -0.00001 0.00014 0.00013 1.88312 A23 1.88281 -0.00001 -0.00000 -0.00009 -0.00009 1.88271 A24 1.88384 -0.00000 0.00000 -0.00008 -0.00008 1.88376 D1 -3.00464 0.00021 0.00014 -0.00134 -0.00120 -3.00584 D2 1.04310 -0.00008 0.00010 -0.00115 -0.00105 1.04205 D3 -1.01797 -0.00014 0.00007 -0.00089 -0.00081 -1.01879 D4 -0.91119 0.00021 0.00014 -0.00142 -0.00128 -0.91247 D5 3.13655 -0.00008 0.00010 -0.00123 -0.00113 3.13542 D6 1.07548 -0.00015 0.00007 -0.00097 -0.00090 1.07458 D7 1.18873 0.00021 0.00015 -0.00145 -0.00131 1.18742 D8 -1.04671 -0.00008 0.00010 -0.00126 -0.00116 -1.04787 D9 -3.10779 -0.00015 0.00007 -0.00100 -0.00093 -3.10871 D10 -1.00531 -0.00153 -0.00000 0.00000 0.00000 -1.00531 D11 -3.07689 -0.00054 0.00024 0.00047 0.00072 -3.07617 D12 1.04550 -0.00060 0.00026 -0.00016 0.00009 1.04560 D13 1.22215 -0.00088 0.00014 -0.00007 0.00008 1.22222 D14 -0.84943 0.00012 0.00039 0.00041 0.00079 -0.84864 D15 -3.01022 0.00006 0.00040 -0.00023 0.00017 -3.01005 D16 -3.03810 -0.00089 0.00015 -0.00012 0.00003 -3.03808 D17 1.17351 0.00010 0.00039 0.00035 0.00074 1.17425 D18 -0.98729 0.00005 0.00040 -0.00029 0.00012 -0.98717 D19 -0.99400 0.00014 0.00012 -0.00036 -0.00024 -0.99424 D20 1.09457 0.00014 0.00012 -0.00014 -0.00002 1.09455 D21 -3.08885 0.00014 0.00012 -0.00023 -0.00012 -3.08897 D22 3.04529 -0.00007 0.00007 -0.00003 0.00004 3.04533 D23 -1.14932 -0.00006 0.00006 0.00019 0.00025 -1.14907 D24 0.95044 -0.00006 0.00006 0.00009 0.00016 0.95060 D25 1.06828 -0.00007 0.00007 -0.00047 -0.00041 1.06787 D26 -3.12634 -0.00007 0.00006 -0.00026 -0.00019 -3.12653 D27 -1.02657 -0.00007 0.00006 -0.00035 -0.00029 -1.02686 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.003597 0.001800 NO RMS Displacement 0.000840 0.001200 YES Predicted change in Energy=-2.712593D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058721 -1.043824 0.106322 2 6 0 0.123414 0.060744 1.150610 3 6 0 1.548556 0.160058 1.680963 4 35 0 2.244424 -1.520235 2.506501 5 6 0 -0.911746 -0.050868 2.274555 6 1 0 -1.053977 -0.984283 -0.339618 7 1 0 0.675686 -0.960976 -0.699064 8 1 0 0.050761 -2.030843 0.558610 9 1 0 -1.925115 -0.022118 1.868111 10 1 0 -0.795400 -0.990014 2.819922 11 1 0 -0.814381 0.768693 2.991152 12 1 0 -0.030483 1.027492 0.648720 13 1 0 1.642766 0.904852 2.466846 14 1 0 2.262326 0.370228 0.888487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530941 0.000000 3 C 2.551895 1.523867 0.000000 4 Br 3.360403 2.972646 1.997281 0.000000 5 C 2.532755 1.532079 2.539670 3.489161 0.000000 6 H 1.092219 2.167743 3.487900 4.389429 2.779459 7 H 1.093099 2.184081 2.771850 3.612389 3.491511 8 H 1.091218 2.174966 2.881512 2.977777 2.791270 9 H 2.762465 2.172129 3.483476 4.476266 1.092218 10 H 2.812333 2.175986 2.848512 3.101597 1.092225 11 H 3.489769 2.183632 2.769568 3.851022 1.093011 12 H 2.141341 1.100082 2.076375 3.888119 2.140753 13 H 3.502067 2.180236 1.086833 2.498923 2.734211 14 H 2.828176 2.177024 1.087041 2.488401 3.489016 6 7 8 9 10 6 H 0.000000 7 H 1.766771 0.000000 8 H 1.767073 1.765472 0.000000 9 H 2.560998 3.773064 3.107066 0.000000 10 H 3.170109 3.814211 2.629229 1.766076 0.000000 11 H 3.771520 4.339326 3.808298 1.766446 1.767125 12 H 2.464060 2.503837 3.060741 2.485604 3.060972 13 H 4.326373 3.799940 3.846317 3.734640 3.108028 14 H 3.786926 2.609568 3.281002 4.318363 3.863986 11 12 13 14 11 H 0.000000 12 H 2.483639 0.000000 13 H 2.516150 2.473941 0.000000 14 H 3.747813 2.397176 1.777891 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5923181 1.6195441 1.5108007 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 334.0300832317 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.12D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000593 0.000811 -0.000567 Rot= 1.000000 -0.000077 0.000068 0.000201 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04945749 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000340450 0.001002331 -0.001124255 2 6 -0.000708506 -0.001228520 0.002148226 3 6 0.000794134 -0.000125079 -0.002090975 4 35 -0.000428247 0.000352299 0.001066947 5 6 0.000004746 0.000000336 0.000004353 6 1 -0.000001666 -0.000001722 -0.000000945 7 1 -0.000002611 -0.000000860 -0.000000999 8 1 -0.000002015 0.000000369 -0.000000360 9 1 -0.000000747 0.000000395 0.000001828 10 1 0.000003897 -0.000000698 0.000001150 11 1 -0.000002105 0.000005089 -0.000003441 12 1 -0.000003951 -0.000000328 0.000002065 13 1 0.000000291 -0.000000926 -0.000003533 14 1 0.000006329 -0.000002686 -0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148226 RMS 0.000607007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001516681 RMS 0.000312734 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 85 out of 101 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= -2.82D-07 DEPred=-2.71D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.92D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00230 0.00307 0.01648 0.03745 0.04126 Eigenvalues --- 0.04331 0.04467 0.04594 0.04657 0.04828 Eigenvalues --- 0.04905 0.10974 0.12054 0.12349 0.12652 Eigenvalues --- 0.13607 0.14388 0.14628 0.14938 0.16846 Eigenvalues --- 0.17869 0.19114 0.21475 0.28025 0.28469 Eigenvalues --- 0.30918 0.33201 0.33304 0.33581 0.33815 Eigenvalues --- 0.34049 0.34201 0.34235 0.34713 0.35201 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.29055157D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90627 0.09373 Iteration 1 RMS(Cart)= 0.00021762 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89306 0.00001 -0.00001 0.00001 0.00001 2.89307 R2 2.06399 0.00000 -0.00000 0.00001 0.00000 2.06400 R3 2.06566 0.00000 -0.00000 0.00001 0.00000 2.06566 R4 2.06210 -0.00000 0.00000 -0.00001 -0.00001 2.06210 R5 2.87969 0.00001 0.00001 0.00001 0.00002 2.87971 R6 2.89521 -0.00000 -0.00000 0.00002 0.00002 2.89523 R7 2.07885 -0.00000 0.00000 -0.00001 -0.00001 2.07885 R8 3.77431 -0.00000 0.00001 -0.00002 -0.00001 3.77431 R9 2.05382 -0.00000 -0.00000 -0.00001 -0.00001 2.05381 R10 2.05421 0.00000 0.00000 0.00001 0.00001 2.05422 R11 2.06399 0.00000 -0.00000 0.00000 0.00000 2.06400 R12 2.06401 0.00000 0.00000 -0.00000 0.00000 2.06401 R13 2.06549 0.00000 -0.00001 0.00001 0.00000 2.06549 A1 1.92578 0.00000 -0.00001 -0.00001 -0.00002 1.92576 A2 1.94762 -0.00000 0.00000 -0.00001 -0.00000 1.94762 A3 1.93686 0.00000 -0.00000 0.00005 0.00004 1.93690 A4 1.88311 -0.00000 0.00001 -0.00004 -0.00003 1.88308 A5 1.88595 -0.00000 -0.00000 0.00000 -0.00000 1.88595 A6 1.88234 -0.00000 0.00000 0.00000 0.00001 1.88235 A7 1.97761 -0.00015 0.00003 0.00006 0.00009 1.97770 A8 1.94708 0.00058 -0.00003 0.00001 -0.00002 1.94706 A9 1.88200 -0.00047 0.00001 -0.00002 -0.00001 1.88199 A10 1.96201 -0.00005 0.00001 -0.00008 -0.00007 1.96194 A11 1.80528 -0.00001 -0.00005 0.00010 0.00005 1.80533 A12 1.87989 0.00002 0.00003 -0.00006 -0.00004 1.87985 A13 1.99858 -0.00002 0.00009 -0.00019 -0.00009 1.99849 A14 1.95777 -0.00031 -0.00004 0.00005 0.00001 1.95778 A15 1.95299 0.00032 -0.00002 0.00011 0.00008 1.95307 A16 1.82084 -0.00054 0.00002 -0.00003 -0.00000 1.82084 A17 1.80823 0.00056 -0.00004 0.00003 -0.00001 1.80822 A18 1.91531 -0.00000 -0.00001 0.00001 0.00001 1.91532 A19 1.93047 0.00000 -0.00000 0.00001 0.00001 1.93048 A20 1.93582 -0.00000 -0.00000 -0.00001 -0.00002 1.93580 A21 1.94567 -0.00000 0.00000 -0.00001 -0.00000 1.94567 A22 1.88312 0.00000 -0.00001 0.00002 0.00001 1.88314 A23 1.88271 -0.00000 0.00001 -0.00004 -0.00003 1.88269 A24 1.88376 0.00000 0.00001 0.00002 0.00003 1.88379 D1 -3.00584 0.00023 0.00011 -0.00000 0.00011 -3.00573 D2 1.04205 -0.00008 0.00010 0.00005 0.00015 1.04220 D3 -1.01879 -0.00015 0.00008 0.00013 0.00021 -1.01858 D4 -0.91247 0.00023 0.00012 -0.00006 0.00006 -0.91241 D5 3.13542 -0.00008 0.00011 -0.00001 0.00010 3.13552 D6 1.07458 -0.00015 0.00008 0.00008 0.00016 1.07474 D7 1.18742 0.00023 0.00012 -0.00003 0.00010 1.18752 D8 -1.04787 -0.00008 0.00011 0.00002 0.00013 -1.04774 D9 -3.10871 -0.00015 0.00009 0.00011 0.00020 -3.10852 D10 -1.00531 -0.00152 -0.00000 0.00000 0.00000 -1.00531 D11 -3.07617 -0.00056 -0.00007 0.00013 0.00006 -3.07611 D12 1.04560 -0.00057 -0.00001 -0.00001 -0.00002 1.04558 D13 1.22222 -0.00088 -0.00001 -0.00000 -0.00001 1.22221 D14 -0.84864 0.00008 -0.00007 0.00013 0.00005 -0.84858 D15 -3.01005 0.00007 -0.00002 -0.00001 -0.00003 -3.01008 D16 -3.03808 -0.00088 -0.00000 -0.00006 -0.00006 -3.03814 D17 1.17425 0.00007 -0.00007 0.00007 0.00000 1.17425 D18 -0.98717 0.00006 -0.00001 -0.00007 -0.00008 -0.98725 D19 -0.99424 0.00016 0.00002 0.00046 0.00049 -0.99375 D20 1.09455 0.00016 0.00000 0.00049 0.00050 1.09504 D21 -3.08897 0.00016 0.00001 0.00051 0.00052 -3.08845 D22 3.04533 -0.00009 -0.00000 0.00044 0.00044 3.04577 D23 -1.14907 -0.00009 -0.00002 0.00047 0.00045 -1.14862 D24 0.95060 -0.00009 -0.00001 0.00048 0.00047 0.95107 D25 1.06787 -0.00007 0.00004 0.00040 0.00044 1.06831 D26 -3.12653 -0.00007 0.00002 0.00043 0.00045 -3.12608 D27 -1.02686 -0.00007 0.00003 0.00044 0.00047 -1.02639 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000905 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-5.229371D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5309 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0922 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0912 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5239 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5321 -DE/DX = 0.0 ! ! R7 R(2,12) 1.1001 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9973 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0868 -DE/DX = 0.0 ! ! R10 R(3,14) 1.087 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0922 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0922 -DE/DX = 0.0 ! ! R13 R(5,11) 1.093 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.3393 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.5903 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.9737 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.8941 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.0567 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.8504 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3086 -DE/DX = -0.0001 ! ! A8 A(1,2,5) 111.5594 -DE/DX = 0.0006 ! ! A9 A(1,2,12) 107.8304 -DE/DX = -0.0005 ! ! A10 A(3,2,5) 112.415 -DE/DX = 0.0 ! ! A11 A(3,2,12) 103.4349 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.7096 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.5105 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.172 -DE/DX = -0.0003 ! ! A15 A(2,3,14) 111.898 -DE/DX = 0.0003 ! ! A16 A(4,3,13) 104.3266 -DE/DX = -0.0005 ! ! A17 A(4,3,14) 103.6042 -DE/DX = 0.0006 ! ! A18 A(13,3,14) 109.7392 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.6077 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.9143 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.4787 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.8951 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.8715 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9315 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -172.2218 -DE/DX = 0.0002 ! ! D2 D(6,1,2,5) 59.7053 -DE/DX = -0.0001 ! ! D3 D(6,1,2,12) -58.3723 -DE/DX = -0.0001 ! ! D4 D(7,1,2,3) -52.2806 -DE/DX = 0.0002 ! ! D5 D(7,1,2,5) 179.6464 -DE/DX = -0.0001 ! ! D6 D(7,1,2,12) 61.5688 -DE/DX = -0.0001 ! ! D7 D(8,1,2,3) 68.0343 -DE/DX = 0.0002 ! ! D8 D(8,1,2,5) -60.0386 -DE/DX = -0.0001 ! ! D9 D(8,1,2,12) -178.1162 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) -57.6002 -DE/DX = -0.0015 ! ! D11 D(1,2,3,13) -176.2517 -DE/DX = -0.0006 ! ! D12 D(1,2,3,14) 59.9084 -DE/DX = -0.0006 ! ! D13 D(5,2,3,4) 70.0282 -DE/DX = -0.0009 ! ! D14 D(5,2,3,13) -48.6233 -DE/DX = 0.0001 ! ! D15 D(5,2,3,14) -172.4633 -DE/DX = 0.0001 ! ! D16 D(12,2,3,4) -174.0691 -DE/DX = -0.0009 ! ! D17 D(12,2,3,13) 67.2794 -DE/DX = 0.0001 ! ! D18 D(12,2,3,14) -56.5606 -DE/DX = 0.0001 ! ! D19 D(1,2,5,9) -56.9656 -DE/DX = 0.0002 ! ! D20 D(1,2,5,10) 62.713 -DE/DX = 0.0002 ! ! D21 D(1,2,5,11) -176.9849 -DE/DX = 0.0002 ! ! D22 D(3,2,5,9) 174.4846 -DE/DX = -0.0001 ! ! D23 D(3,2,5,10) -65.8368 -DE/DX = -0.0001 ! ! D24 D(3,2,5,11) 54.4654 -DE/DX = -0.0001 ! ! D25 D(12,2,5,9) 61.1845 -DE/DX = -0.0001 ! ! D26 D(12,2,5,10) -179.137 -DE/DX = -0.0001 ! ! D27 D(12,2,5,11) -58.8348 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00782327 RMS(Int)= 0.00624608 Iteration 2 RMS(Cart)= 0.00007206 RMS(Int)= 0.00624587 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00624587 Iteration 1 RMS(Cart)= 0.00494493 RMS(Int)= 0.00394902 Iteration 2 RMS(Cart)= 0.00312595 RMS(Int)= 0.00438399 Iteration 3 RMS(Cart)= 0.00197592 RMS(Int)= 0.00502524 Iteration 4 RMS(Cart)= 0.00124893 RMS(Int)= 0.00552836 Iteration 5 RMS(Cart)= 0.00078939 RMS(Int)= 0.00587509 Iteration 6 RMS(Cart)= 0.00049893 RMS(Int)= 0.00610365 Iteration 7 RMS(Cart)= 0.00031534 RMS(Int)= 0.00625144 Iteration 8 RMS(Cart)= 0.00019931 RMS(Int)= 0.00634608 Iteration 9 RMS(Cart)= 0.00012597 RMS(Int)= 0.00640636 Iteration 10 RMS(Cart)= 0.00007961 RMS(Int)= 0.00644464 Iteration 11 RMS(Cart)= 0.00005032 RMS(Int)= 0.00646890 Iteration 12 RMS(Cart)= 0.00003180 RMS(Int)= 0.00648426 Iteration 13 RMS(Cart)= 0.00002010 RMS(Int)= 0.00649399 Iteration 14 RMS(Cart)= 0.00001270 RMS(Int)= 0.00650014 Iteration 15 RMS(Cart)= 0.00000803 RMS(Int)= 0.00650402 Iteration 16 RMS(Cart)= 0.00000507 RMS(Int)= 0.00650648 Iteration 17 RMS(Cart)= 0.00000321 RMS(Int)= 0.00650803 Iteration 18 RMS(Cart)= 0.00000203 RMS(Int)= 0.00650902 Iteration 19 RMS(Cart)= 0.00000128 RMS(Int)= 0.00650964 Iteration 20 RMS(Cart)= 0.00000081 RMS(Int)= 0.00651003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061172 -1.047586 0.121413 2 6 0 0.129485 0.070956 1.149203 3 6 0 1.550053 0.167980 1.692152 4 35 0 2.265134 -1.535148 2.452147 5 6 0 -0.916429 -0.050189 2.262177 6 1 0 -1.056572 -0.988025 -0.324210 7 1 0 0.672746 -0.981343 -0.685972 8 1 0 0.042396 -2.028600 0.587951 9 1 0 -1.925797 -0.023530 1.845738 10 1 0 -0.801741 -0.991476 2.804196 11 1 0 -0.829568 0.766322 2.983601 12 1 0 -0.021611 1.041094 0.653039 13 1 0 1.651056 0.906324 2.483261 14 1 0 2.260131 0.382127 0.897420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530960 0.000000 3 C 2.557513 1.523884 0.000000 4 Br 3.328925 2.972917 1.997394 0.000000 5 C 2.511799 1.532097 2.540878 3.516183 0.000000 6 H 1.092221 2.167745 3.492357 4.363627 2.754737 7 H 1.093112 2.184110 2.783179 3.562330 3.476221 8 H 1.091225 2.175022 2.883965 2.942667 2.763419 9 H 2.738396 2.172158 3.484508 4.496290 1.092225 10 H 2.783688 2.175992 2.848143 3.134525 1.092227 11 H 3.474596 2.183651 2.772806 3.893121 1.093018 12 H 2.155638 1.100080 2.076586 3.886260 2.140309 13 H 3.511099 2.189230 1.086833 2.517707 2.748777 14 H 2.834557 2.167920 1.087045 2.468430 3.484249 6 7 8 9 10 6 H 0.000000 7 H 1.766764 0.000000 8 H 1.767078 1.765494 0.000000 9 H 2.528731 3.752251 3.078330 0.000000 10 H 3.138770 3.788864 2.588423 1.766087 0.000000 11 H 3.751117 4.333249 3.782994 1.766442 1.767149 12 H 2.478605 2.522961 3.071050 2.486339 3.060624 13 H 4.336093 3.816336 3.846266 3.750325 3.117829 14 H 3.790806 2.624114 3.290246 4.311131 3.859746 11 12 13 14 11 H 0.000000 12 H 2.481898 0.000000 13 H 2.534450 2.483081 0.000000 14 H 3.747799 2.387531 1.777821 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6343248 1.6171971 1.5126407 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 334.2072407568 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.95D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.021068 0.024650 -0.006080 Rot= 0.999971 -0.005414 -0.005424 -0.000495 Ang= -0.88 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) = -2732.04894750 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002075995 0.002538944 -0.003305311 2 6 -0.003309721 -0.003069357 0.005242710 3 6 0.002536434 -0.001834470 -0.006505983 4 35 -0.000876901 0.000865995 0.002994647 5 6 0.000220409 0.001657755 0.001495908 6 1 0.000077123 0.000223583 0.000051785 7 1 -0.000021789 -0.000364058 -0.000294655 8 1 0.000020677 0.000429018 0.000091355 9 1 0.000053109 0.000011468 0.000038614 10 1 0.000098275 -0.000039963 -0.000006407 11 1 -0.000238993 0.000011006 0.000274667 12 1 -0.000157142 -0.000917657 -0.001056300 13 1 -0.000501108 -0.001067636 0.000812078 14 1 0.000023632 0.001555372 0.000166893 ------------------------------------------------------------------- Cartesian Forces: Max 0.006505983 RMS 0.001853507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004451735 RMS 0.001067391 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 86 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00307 0.01643 0.03752 0.04124 Eigenvalues --- 0.04334 0.04467 0.04594 0.04657 0.04827 Eigenvalues --- 0.04897 0.10985 0.12055 0.12354 0.12654 Eigenvalues --- 0.13612 0.14391 0.14617 0.14942 0.16839 Eigenvalues --- 0.17860 0.19103 0.21485 0.28021 0.28461 Eigenvalues --- 0.30910 0.33201 0.33305 0.33583 0.33816 Eigenvalues --- 0.34050 0.34200 0.34236 0.34714 0.35203 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.62253336D-04 EMin= 2.29590854D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01988768 RMS(Int)= 0.00030086 Iteration 2 RMS(Cart)= 0.00030139 RMS(Int)= 0.00004708 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004708 Iteration 1 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89310 -0.00001 0.00000 -0.00006 -0.00006 2.89304 R2 2.06400 -0.00008 0.00000 0.00006 0.00006 2.06406 R3 2.06568 0.00018 0.00000 0.00001 0.00001 2.06570 R4 2.06212 -0.00035 0.00000 -0.00065 -0.00065 2.06147 R5 2.87972 0.00017 0.00000 0.00168 0.00168 2.88140 R6 2.89524 0.00109 0.00000 0.00123 0.00123 2.89647 R7 2.07885 -0.00031 0.00000 -0.00059 -0.00059 2.07826 R8 3.77453 0.00009 0.00000 -0.00066 -0.00066 3.77387 R9 2.05382 -0.00018 0.00000 -0.00014 -0.00014 2.05368 R10 2.05422 0.00020 0.00000 0.00015 0.00015 2.05437 R11 2.06401 -0.00006 0.00000 0.00002 0.00002 2.06403 R12 2.06401 0.00004 0.00000 0.00045 0.00045 2.06446 R13 2.06551 0.00017 0.00000 -0.00002 -0.00002 2.06548 A1 1.92576 -0.00032 0.00000 -0.00157 -0.00157 1.92419 A2 1.94762 0.00075 0.00000 0.00141 0.00141 1.94903 A3 1.93690 -0.00046 0.00000 -0.00009 -0.00009 1.93681 A4 1.88308 -0.00015 0.00000 -0.00013 -0.00013 1.88295 A5 1.88594 0.00030 0.00000 0.00071 0.00071 1.88665 A6 1.88235 -0.00010 0.00000 -0.00032 -0.00032 1.88204 A7 1.98428 -0.00105 0.00000 -0.00184 -0.00187 1.98241 A8 1.92293 0.00354 0.00000 0.01928 0.01930 1.94223 A9 1.90119 -0.00193 0.00000 -0.01622 -0.01624 1.88495 A10 1.96340 -0.00150 0.00000 -0.00704 -0.00707 1.95633 A11 1.80553 0.00090 0.00000 0.00220 0.00216 1.80769 A12 1.87928 -0.00022 0.00000 0.00177 0.00184 1.88112 A13 1.99875 0.00081 0.00000 0.00251 0.00234 2.00110 A14 1.97059 -0.00151 0.00000 -0.01192 -0.01197 1.95863 A15 1.94013 0.00114 0.00000 0.01164 0.01157 1.95169 A16 1.84319 -0.00195 0.00000 -0.01902 -0.01915 1.82404 A17 1.78472 0.00161 0.00000 0.01903 0.01884 1.80356 A18 1.91519 0.00005 0.00000 -0.00071 -0.00066 1.91453 A19 1.93048 -0.00004 0.00000 0.00129 0.00129 1.93177 A20 1.93580 -0.00022 0.00000 -0.00098 -0.00098 1.93482 A21 1.94567 0.00050 0.00000 0.00015 0.00015 1.94581 A22 1.88313 0.00007 0.00000 -0.00062 -0.00062 1.88251 A23 1.88269 -0.00019 0.00000 -0.00030 -0.00030 1.88239 A24 1.88379 -0.00013 0.00000 0.00044 0.00044 1.88423 D1 -3.01540 0.00023 0.00000 0.01722 0.01721 -2.99818 D2 1.04554 0.00015 0.00000 0.01216 0.01211 1.05765 D3 -1.01226 -0.00050 0.00000 0.00847 0.00853 -1.00373 D4 -0.92208 0.00031 0.00000 0.01693 0.01692 -0.90516 D5 3.13885 0.00023 0.00000 0.01187 0.01182 -3.13252 D6 1.08106 -0.00042 0.00000 0.00818 0.00823 1.08929 D7 1.17785 0.00037 0.00000 0.01741 0.01740 1.19526 D8 -1.04440 0.00029 0.00000 0.01235 0.01230 -1.03210 D9 -3.10219 -0.00036 0.00000 0.00866 0.00872 -3.09347 D10 -0.94248 -0.00445 0.00000 0.00000 -0.00000 -0.94248 D11 -3.05285 -0.00128 0.00000 0.03292 0.03287 -3.01998 D12 1.06925 -0.00109 0.00000 0.03385 0.03391 1.10316 D13 1.25857 -0.00173 0.00000 0.01899 0.01897 1.27754 D14 -0.85179 0.00145 0.00000 0.05191 0.05184 -0.79995 D15 -3.01288 0.00163 0.00000 0.05284 0.05288 -2.96000 D16 -3.00166 -0.00217 0.00000 0.01907 0.01908 -2.98258 D17 1.17116 0.00100 0.00000 0.05198 0.05195 1.22311 D18 -0.98993 0.00119 0.00000 0.05292 0.05299 -0.93693 D19 -1.00011 0.00031 0.00000 0.01716 0.01714 -0.98297 D20 1.08868 0.00022 0.00000 0.01659 0.01656 1.10525 D21 -3.09481 0.00024 0.00000 0.01658 0.01655 -3.07826 D22 3.04929 0.00002 0.00000 0.00952 0.00952 3.05881 D23 -1.14511 -0.00007 0.00000 0.00895 0.00895 -1.13616 D24 0.95458 -0.00005 0.00000 0.00894 0.00894 0.96352 D25 1.07115 -0.00015 0.00000 0.00953 0.00956 1.08071 D26 -3.12324 -0.00023 0.00000 0.00896 0.00899 -3.11425 D27 -1.02355 -0.00021 0.00000 0.00895 0.00898 -1.01457 Item Value Threshold Converged? Maximum Force 0.001839 0.000450 NO RMS Force 0.000550 0.000300 NO Maximum Displacement 0.064384 0.001800 NO RMS Displacement 0.019895 0.001200 NO Predicted change in Energy=-1.843920D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060383 -1.051981 0.113685 2 6 0 0.125191 0.062329 1.146943 3 6 0 1.547198 0.161775 1.688181 4 35 0 2.273915 -1.540322 2.438470 5 6 0 -0.912952 -0.041639 2.269779 6 1 0 -1.050363 -0.983315 -0.342648 7 1 0 0.682749 -0.989251 -0.685520 8 1 0 0.031066 -2.034627 0.578517 9 1 0 -1.925807 -0.027225 1.861247 10 1 0 -0.790099 -0.972572 2.828127 11 1 0 -0.824293 0.788588 2.975136 12 1 0 -0.025411 1.025796 0.638479 13 1 0 1.627457 0.875154 2.504082 14 1 0 2.259842 0.416198 0.907636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530930 0.000000 3 C 2.556670 1.524773 0.000000 4 Br 3.330473 2.975491 1.997044 0.000000 5 C 2.529112 1.532746 2.536134 3.525710 0.000000 6 H 1.092253 2.166606 3.490390 4.369863 2.780362 7 H 1.093119 2.185089 2.776075 3.548916 3.489703 8 H 1.090882 2.174670 2.890362 2.955357 2.779125 9 H 2.753890 2.173671 3.482448 4.501146 1.092237 10 H 2.811937 2.176041 2.837107 3.140438 1.092466 11 H 3.486998 2.184322 2.770040 3.912892 1.093008 12 H 2.143312 1.099766 2.078823 3.887393 2.142028 13 H 3.503805 2.181585 1.086759 2.501346 2.710920 14 H 2.858207 2.176976 1.087126 2.484274 3.483055 6 7 8 9 10 6 H 0.000000 7 H 1.766713 0.000000 8 H 1.767283 1.765019 0.000000 9 H 2.556886 3.770423 3.082923 0.000000 10 H 3.181457 3.809892 2.619736 1.765892 0.000000 11 H 3.768082 4.339619 3.800785 1.766248 1.767616 12 H 2.459607 2.512943 3.061531 2.493094 3.061499 13 H 4.327644 3.813403 3.837068 3.721990 3.060012 14 H 3.805168 2.645875 3.329009 4.315745 3.862526 11 12 13 14 11 H 0.000000 12 H 2.480815 0.000000 13 H 2.498092 2.497027 0.000000 14 H 3.731637 2.380428 1.777411 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6191587 1.6162222 1.5064448 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 333.9566860496 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.07D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.005910 -0.000986 -0.002231 Rot= 0.999998 -0.000784 -0.001917 -0.000043 Ang= -0.24 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04913191 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000606082 0.001571533 -0.001760187 2 6 -0.001238663 -0.001832846 0.003437241 3 6 0.001339683 -0.000145837 -0.003357804 4 35 -0.000668332 0.000458264 0.001655361 5 6 -0.000026383 0.000029625 -0.000019153 6 1 0.000000825 -0.000005561 0.000011737 7 1 0.000002978 -0.000008170 0.000011992 8 1 0.000009405 -0.000019177 0.000028269 9 1 0.000002835 -0.000002580 -0.000006131 10 1 -0.000003289 0.000013052 -0.000001212 11 1 0.000007083 -0.000013369 0.000006914 12 1 -0.000007162 -0.000041581 -0.000044310 13 1 0.000004936 -0.000039414 0.000023897 14 1 -0.000029997 0.000036061 0.000013387 ------------------------------------------------------------------- Cartesian Forces: Max 0.003437241 RMS 0.000965397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002328316 RMS 0.000480450 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 86 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.84D-04 DEPred=-1.84D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 1.0163D+00 4.0857D-01 Trust test= 1.00D+00 RLast= 1.36D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00307 0.01641 0.03718 0.04125 Eigenvalues --- 0.04335 0.04465 0.04593 0.04658 0.04831 Eigenvalues --- 0.04907 0.10974 0.12052 0.12351 0.12640 Eigenvalues --- 0.13656 0.14385 0.14625 0.14938 0.16810 Eigenvalues --- 0.17842 0.19126 0.21482 0.28045 0.28445 Eigenvalues --- 0.30916 0.33203 0.33305 0.33584 0.33816 Eigenvalues --- 0.34049 0.34203 0.34235 0.34714 0.35202 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.38525945D-07 EMin= 2.31210945D-03 Quartic linear search produced a step of 0.02080. Iteration 1 RMS(Cart)= 0.00060302 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000101 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89304 -0.00004 -0.00000 -0.00000 -0.00001 2.89303 R2 2.06406 -0.00001 0.00000 -0.00002 -0.00002 2.06404 R3 2.06570 -0.00001 0.00000 -0.00004 -0.00004 2.06566 R4 2.06147 0.00003 -0.00001 0.00011 0.00009 2.06156 R5 2.88140 0.00003 0.00003 0.00013 0.00017 2.88157 R6 2.89647 -0.00000 0.00003 -0.00021 -0.00018 2.89629 R7 2.07826 -0.00001 -0.00001 -0.00003 -0.00004 2.07822 R8 3.77387 -0.00001 -0.00001 -0.00008 -0.00009 3.77377 R9 2.05368 -0.00001 -0.00000 -0.00001 -0.00001 2.05367 R10 2.05437 -0.00002 0.00000 -0.00009 -0.00008 2.05429 R11 2.06403 0.00000 0.00000 -0.00000 -0.00000 2.06403 R12 2.06446 -0.00001 0.00001 -0.00001 -0.00000 2.06446 R13 2.06548 -0.00001 -0.00000 -0.00003 -0.00003 2.06545 A1 1.92419 0.00000 -0.00003 0.00019 0.00016 1.92435 A2 1.94903 0.00000 0.00003 -0.00010 -0.00007 1.94896 A3 1.93681 -0.00003 -0.00000 -0.00020 -0.00021 1.93660 A4 1.88295 0.00001 -0.00000 0.00017 0.00016 1.88311 A5 1.88665 0.00001 0.00001 -0.00002 -0.00001 1.88665 A6 1.88204 0.00001 -0.00001 -0.00003 -0.00004 1.88200 A7 1.98241 -0.00036 -0.00004 -0.00071 -0.00075 1.98166 A8 1.94223 0.00092 0.00040 -0.00009 0.00031 1.94254 A9 1.88495 -0.00070 -0.00034 -0.00017 -0.00051 1.88444 A10 1.95633 0.00002 -0.00015 0.00067 0.00052 1.95685 A11 1.80769 0.00002 0.00004 0.00015 0.00019 1.80789 A12 1.88112 -0.00000 0.00004 0.00018 0.00022 1.88134 A13 2.00110 -0.00001 0.00005 -0.00007 -0.00003 2.00107 A14 1.95863 -0.00046 -0.00025 0.00017 -0.00008 1.95855 A15 1.95169 0.00046 0.00024 -0.00019 0.00005 1.95175 A16 1.82404 -0.00085 -0.00040 -0.00022 -0.00062 1.82342 A17 1.80356 0.00088 0.00039 0.00027 0.00066 1.80422 A18 1.91453 0.00000 -0.00001 0.00004 0.00003 1.91456 A19 1.93177 -0.00001 0.00003 -0.00013 -0.00010 1.93167 A20 1.93482 0.00000 -0.00002 0.00005 0.00003 1.93485 A21 1.94581 0.00001 0.00000 0.00006 0.00007 1.94588 A22 1.88251 0.00000 -0.00001 -0.00003 -0.00004 1.88247 A23 1.88239 0.00001 -0.00001 0.00012 0.00012 1.88250 A24 1.88423 -0.00001 0.00001 -0.00008 -0.00007 1.88416 D1 -2.99818 0.00037 0.00036 -0.00044 -0.00009 -2.99827 D2 1.05765 -0.00015 0.00025 -0.00070 -0.00045 1.05720 D3 -1.00373 -0.00024 0.00018 -0.00076 -0.00058 -1.00431 D4 -0.90516 0.00039 0.00035 -0.00017 0.00018 -0.90498 D5 -3.13252 -0.00013 0.00025 -0.00043 -0.00018 -3.13270 D6 1.08929 -0.00023 0.00017 -0.00048 -0.00031 1.08898 D7 1.19526 0.00038 0.00036 -0.00041 -0.00005 1.19521 D8 -1.03210 -0.00014 0.00026 -0.00067 -0.00042 -1.03251 D9 -3.09347 -0.00024 0.00018 -0.00073 -0.00055 -3.09402 D10 -0.94248 -0.00233 -0.00000 0.00000 0.00000 -0.94248 D11 -3.01998 -0.00085 0.00068 0.00021 0.00089 -3.01909 D12 1.10316 -0.00086 0.00071 0.00016 0.00087 1.10403 D13 1.27754 -0.00134 0.00039 -0.00014 0.00025 1.27779 D14 -0.79995 0.00014 0.00108 0.00006 0.00114 -0.79881 D15 -2.96000 0.00013 0.00110 0.00002 0.00112 -2.95888 D16 -2.98258 -0.00132 0.00040 0.00047 0.00086 -2.98172 D17 1.22311 0.00015 0.00108 0.00067 0.00175 1.22486 D18 -0.93693 0.00014 0.00110 0.00063 0.00173 -0.93520 D19 -0.98297 0.00021 0.00036 -0.00064 -0.00029 -0.98326 D20 1.10525 0.00020 0.00034 -0.00073 -0.00039 1.10486 D21 -3.07826 0.00020 0.00034 -0.00076 -0.00041 -3.07867 D22 3.05881 -0.00009 0.00020 -0.00016 0.00004 3.05884 D23 -1.13616 -0.00009 0.00019 -0.00025 -0.00007 -1.13622 D24 0.96352 -0.00009 0.00019 -0.00027 -0.00009 0.96343 D25 1.08071 -0.00012 0.00020 -0.00080 -0.00060 1.08012 D26 -3.11425 -0.00012 0.00019 -0.00089 -0.00070 -3.11495 D27 -1.01457 -0.00012 0.00019 -0.00091 -0.00072 -1.01529 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001920 0.001800 NO RMS Displacement 0.000603 0.001200 YES Predicted change in Energy=-2.349633D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060124 -1.051965 0.113913 2 6 0 0.124946 0.062402 1.147196 3 6 0 1.547288 0.161566 1.687854 4 35 0 2.274053 -1.540755 2.437460 5 6 0 -0.913264 -0.041321 2.269862 6 1 0 -1.050104 -0.983899 -0.342487 7 1 0 0.683140 -0.988963 -0.685120 8 1 0 0.031811 -2.034527 0.578941 9 1 0 -1.926033 -0.026703 1.861126 10 1 0 -0.790744 -0.972302 2.828197 11 1 0 -0.824484 0.788801 2.975303 12 1 0 -0.025629 1.025545 0.638157 13 1 0 1.627742 0.874137 2.504433 14 1 0 2.259510 0.416889 0.907279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530927 0.000000 3 C 2.556114 1.524862 0.000000 4 Br 3.329590 2.975492 1.996996 0.000000 5 C 2.529301 1.532651 2.536575 3.526383 0.000000 6 H 1.092243 2.166712 3.490103 4.369006 2.780566 7 H 1.093099 2.185024 2.775152 3.547673 3.489764 8 H 1.090931 2.174557 2.889495 2.953904 2.779434 9 H 2.754184 2.173511 3.482733 4.501692 1.092236 10 H 2.812026 2.175975 2.837681 3.141463 1.092464 11 H 3.487150 2.184273 2.770605 3.913698 1.092991 12 H 2.142912 1.099744 2.079036 3.887405 2.142092 13 H 3.503334 2.181606 1.086753 2.500781 2.711051 14 H 2.857913 2.177059 1.087082 2.484761 3.483258 6 7 8 9 10 6 H 0.000000 7 H 1.766794 0.000000 8 H 1.767312 1.765017 0.000000 9 H 2.557222 3.770556 3.083587 0.000000 10 H 3.181295 3.809988 2.619937 1.765861 0.000000 11 H 3.768434 4.339593 3.800917 1.766309 1.767558 12 H 2.459487 2.512301 3.061184 2.492872 3.061547 13 H 4.327599 3.812697 3.835993 3.722186 3.059940 14 H 3.804953 2.645203 3.328647 4.315712 3.863137 11 12 13 14 11 H 0.000000 12 H 2.481223 0.000000 13 H 2.498482 2.497908 0.000000 14 H 3.731764 2.380073 1.777388 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6194776 1.6162916 1.5064822 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 333.9635859208 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.07D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000516 0.000442 -0.000124 Rot= 1.000000 -0.000095 -0.000102 0.000031 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) = -2732.04913216 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000549718 0.001496397 -0.001706617 2 6 -0.001127365 -0.001855446 0.003291732 3 6 0.001224837 -0.000084313 -0.003210905 4 35 -0.000645372 0.000444001 0.001630016 5 6 -0.000007181 -0.000001555 -0.000007796 6 1 -0.000001575 -0.000000724 0.000001543 7 1 0.000000465 -0.000003604 0.000000133 8 1 -0.000001427 -0.000001531 -0.000000947 9 1 0.000000739 0.000003847 0.000000154 10 1 -0.000001326 0.000006550 0.000000879 11 1 0.000003622 0.000000218 0.000004692 12 1 -0.000000527 -0.000003331 -0.000001489 13 1 0.000008178 -0.000000432 0.000001733 14 1 -0.000002785 -0.000000078 -0.000003129 ------------------------------------------------------------------- Cartesian Forces: Max 0.003291732 RMS 0.000926993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002282140 RMS 0.000470237 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 86 out of 101 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= -2.51D-07 DEPred=-2.35D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 4.04D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00229 0.00306 0.01599 0.03788 0.04158 Eigenvalues --- 0.04333 0.04473 0.04605 0.04661 0.04816 Eigenvalues --- 0.04895 0.10981 0.12052 0.12354 0.12694 Eigenvalues --- 0.13040 0.14379 0.14663 0.14971 0.16793 Eigenvalues --- 0.17927 0.18669 0.21634 0.27872 0.28426 Eigenvalues --- 0.30992 0.33205 0.33298 0.33601 0.33813 Eigenvalues --- 0.34056 0.34205 0.34234 0.34767 0.35202 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.96150368D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14679 -0.14679 Iteration 1 RMS(Cart)= 0.00022502 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89303 -0.00000 -0.00000 0.00000 0.00000 2.89303 R2 2.06404 0.00000 -0.00000 0.00000 0.00000 2.06404 R3 2.06566 0.00000 -0.00001 0.00001 0.00000 2.06566 R4 2.06156 -0.00000 0.00001 -0.00001 0.00000 2.06156 R5 2.88157 0.00001 0.00002 -0.00001 0.00001 2.88158 R6 2.89629 0.00000 -0.00003 0.00001 -0.00001 2.89628 R7 2.07822 -0.00000 -0.00001 0.00001 -0.00000 2.07822 R8 3.77377 -0.00000 -0.00001 0.00001 -0.00001 3.77377 R9 2.05367 0.00000 -0.00000 0.00001 0.00000 2.05367 R10 2.05429 -0.00000 -0.00001 0.00001 -0.00000 2.05429 R11 2.06403 -0.00000 -0.00000 -0.00000 -0.00000 2.06403 R12 2.06446 -0.00000 -0.00000 -0.00001 -0.00001 2.06445 R13 2.06545 0.00000 -0.00000 0.00001 0.00000 2.06546 A1 1.92435 -0.00000 0.00002 -0.00002 -0.00000 1.92435 A2 1.94896 0.00000 -0.00001 0.00001 -0.00000 1.94896 A3 1.93660 0.00000 -0.00003 0.00005 0.00002 1.93662 A4 1.88311 0.00000 0.00002 -0.00002 0.00001 1.88312 A5 1.88665 -0.00000 -0.00000 -0.00001 -0.00001 1.88664 A6 1.88200 -0.00000 -0.00001 -0.00001 -0.00001 1.88198 A7 1.98166 -0.00025 -0.00011 0.00006 -0.00005 1.98162 A8 1.94254 0.00088 0.00005 -0.00003 0.00002 1.94256 A9 1.88444 -0.00069 -0.00008 0.00004 -0.00003 1.88441 A10 1.95685 -0.00004 0.00008 0.00003 0.00010 1.95696 A11 1.80789 -0.00001 0.00003 -0.00007 -0.00004 1.80785 A12 1.88134 0.00002 0.00003 -0.00004 -0.00001 1.88133 A13 2.00107 0.00001 -0.00000 0.00005 0.00005 2.00112 A14 1.95855 -0.00046 -0.00001 0.00007 0.00006 1.95861 A15 1.95175 0.00046 0.00001 -0.00007 -0.00006 1.95168 A16 1.82342 -0.00083 -0.00009 0.00004 -0.00005 1.82337 A17 1.80422 0.00084 0.00010 -0.00008 0.00002 1.80424 A18 1.91456 0.00000 0.00000 -0.00001 -0.00001 1.91455 A19 1.93167 -0.00000 -0.00002 -0.00000 -0.00002 1.93165 A20 1.93485 0.00000 0.00000 0.00002 0.00002 1.93488 A21 1.94588 0.00000 0.00001 0.00000 0.00001 1.94589 A22 1.88247 0.00000 -0.00001 0.00002 0.00001 1.88248 A23 1.88250 0.00000 0.00002 -0.00000 0.00001 1.88252 A24 1.88416 -0.00000 -0.00001 -0.00003 -0.00004 1.88412 D1 -2.99827 0.00036 -0.00001 0.00012 0.00010 -2.99817 D2 1.05720 -0.00013 -0.00007 0.00005 -0.00001 1.05718 D3 -1.00431 -0.00023 -0.00009 0.00010 0.00001 -1.00430 D4 -0.90498 0.00036 0.00003 0.00008 0.00011 -0.90487 D5 -3.13270 -0.00013 -0.00003 0.00002 -0.00001 -3.13271 D6 1.08898 -0.00023 -0.00005 0.00006 0.00002 1.08900 D7 1.19521 0.00036 -0.00001 0.00011 0.00010 1.19531 D8 -1.03251 -0.00013 -0.00006 0.00005 -0.00002 -1.03253 D9 -3.09402 -0.00023 -0.00008 0.00009 0.00001 -3.09401 D10 -0.94248 -0.00228 0.00000 0.00000 0.00000 -0.94248 D11 -3.01909 -0.00085 0.00013 -0.00014 -0.00001 -3.01910 D12 1.10403 -0.00086 0.00013 -0.00012 0.00001 1.10404 D13 1.27779 -0.00132 0.00004 0.00003 0.00007 1.27787 D14 -0.79881 0.00011 0.00017 -0.00011 0.00006 -0.79875 D15 -2.95888 0.00011 0.00016 -0.00008 0.00008 -2.95879 D16 -2.98172 -0.00132 0.00013 -0.00004 0.00009 -2.98163 D17 1.22486 0.00011 0.00026 -0.00018 0.00008 1.22494 D18 -0.93520 0.00011 0.00025 -0.00016 0.00010 -0.93511 D19 -0.98326 0.00023 -0.00004 -0.00046 -0.00050 -0.98376 D20 1.10486 0.00023 -0.00006 -0.00042 -0.00048 1.10437 D21 -3.07867 0.00022 -0.00006 -0.00045 -0.00051 -3.07918 D22 3.05884 -0.00013 0.00001 -0.00054 -0.00053 3.05831 D23 -1.13622 -0.00013 -0.00001 -0.00051 -0.00052 -1.13674 D24 0.96343 -0.00013 -0.00001 -0.00053 -0.00055 0.96289 D25 1.08012 -0.00010 -0.00009 -0.00045 -0.00054 1.07958 D26 -3.11495 -0.00010 -0.00010 -0.00042 -0.00052 -3.11547 D27 -1.01529 -0.00010 -0.00011 -0.00045 -0.00055 -1.01584 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000956 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-5.308241D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5309 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0922 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0909 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5249 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5327 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0997 -DE/DX = 0.0 ! ! R8 R(3,4) 1.997 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0868 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0871 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0922 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0925 -DE/DX = 0.0 ! ! R13 R(5,11) 1.093 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.2572 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.6672 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.9593 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.8944 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.0971 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.8305 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.541 -DE/DX = -0.0003 ! ! A8 A(1,2,5) 111.2995 -DE/DX = 0.0009 ! ! A9 A(1,2,12) 107.9706 -DE/DX = -0.0007 ! ! A10 A(3,2,5) 112.1193 -DE/DX = 0.0 ! ! A11 A(3,2,12) 103.5843 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.7927 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.6527 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.2167 -DE/DX = -0.0005 ! ! A15 A(2,3,14) 111.8268 -DE/DX = 0.0005 ! ! A16 A(4,3,13) 104.4743 -DE/DX = -0.0008 ! ! A17 A(4,3,14) 103.3742 -DE/DX = 0.0008 ! ! A18 A(13,3,14) 109.696 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.6764 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.8589 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.4907 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.8576 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.8594 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9543 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -171.7882 -DE/DX = 0.0004 ! ! D2 D(6,1,2,5) 60.5728 -DE/DX = -0.0001 ! ! D3 D(6,1,2,12) -57.5429 -DE/DX = -0.0002 ! ! D4 D(7,1,2,3) -51.8514 -DE/DX = 0.0004 ! ! D5 D(7,1,2,5) -179.4904 -DE/DX = -0.0001 ! ! D6 D(7,1,2,12) 62.3939 -DE/DX = -0.0002 ! ! D7 D(8,1,2,3) 68.4803 -DE/DX = 0.0004 ! ! D8 D(8,1,2,5) -59.1587 -DE/DX = -0.0001 ! ! D9 D(8,1,2,12) -177.2744 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) -54.0002 -DE/DX = -0.0023 ! ! D11 D(1,2,3,13) -172.9808 -DE/DX = -0.0009 ! ! D12 D(1,2,3,14) 63.2565 -DE/DX = -0.0009 ! ! D13 D(5,2,3,4) 73.2123 -DE/DX = -0.0013 ! ! D14 D(5,2,3,13) -45.7684 -DE/DX = 0.0001 ! ! D15 D(5,2,3,14) -169.5311 -DE/DX = 0.0001 ! ! D16 D(12,2,3,4) -170.8397 -DE/DX = -0.0013 ! ! D17 D(12,2,3,13) 70.1796 -DE/DX = 0.0001 ! ! D18 D(12,2,3,14) -53.5831 -DE/DX = 0.0001 ! ! D19 D(1,2,5,9) -56.3368 -DE/DX = 0.0002 ! ! D20 D(1,2,5,10) 63.3036 -DE/DX = 0.0002 ! ! D21 D(1,2,5,11) -176.3949 -DE/DX = 0.0002 ! ! D22 D(3,2,5,9) 175.2588 -DE/DX = -0.0001 ! ! D23 D(3,2,5,10) -65.1008 -DE/DX = -0.0001 ! ! D24 D(3,2,5,11) 55.2007 -DE/DX = -0.0001 ! ! D25 D(12,2,5,9) 61.8861 -DE/DX = -0.0001 ! ! D26 D(12,2,5,10) -178.4735 -DE/DX = -0.0001 ! ! D27 D(12,2,5,11) -58.172 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00781178 RMS(Int)= 0.00624369 Iteration 2 RMS(Cart)= 0.00007275 RMS(Int)= 0.00624349 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00624349 Iteration 1 RMS(Cart)= 0.00493374 RMS(Int)= 0.00394455 Iteration 2 RMS(Cart)= 0.00311642 RMS(Int)= 0.00437926 Iteration 3 RMS(Cart)= 0.00196838 RMS(Int)= 0.00501951 Iteration 4 RMS(Cart)= 0.00124321 RMS(Int)= 0.00552140 Iteration 5 RMS(Cart)= 0.00078517 RMS(Int)= 0.00586698 Iteration 6 RMS(Cart)= 0.00049589 RMS(Int)= 0.00609461 Iteration 7 RMS(Cart)= 0.00031318 RMS(Int)= 0.00624167 Iteration 8 RMS(Cart)= 0.00019779 RMS(Int)= 0.00633577 Iteration 9 RMS(Cart)= 0.00012491 RMS(Int)= 0.00639566 Iteration 10 RMS(Cart)= 0.00007889 RMS(Int)= 0.00643367 Iteration 11 RMS(Cart)= 0.00004982 RMS(Int)= 0.00645774 Iteration 12 RMS(Cart)= 0.00003147 RMS(Int)= 0.00647297 Iteration 13 RMS(Cart)= 0.00001987 RMS(Int)= 0.00648260 Iteration 14 RMS(Cart)= 0.00001255 RMS(Int)= 0.00648868 Iteration 15 RMS(Cart)= 0.00000793 RMS(Int)= 0.00649253 Iteration 16 RMS(Cart)= 0.00000501 RMS(Int)= 0.00649496 Iteration 17 RMS(Cart)= 0.00000316 RMS(Int)= 0.00649649 Iteration 18 RMS(Cart)= 0.00000200 RMS(Int)= 0.00649746 Iteration 19 RMS(Cart)= 0.00000126 RMS(Int)= 0.00649807 Iteration 20 RMS(Cart)= 0.00000080 RMS(Int)= 0.00649846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062732 -1.055702 0.129040 2 6 0 0.131115 0.072228 1.145889 3 6 0 1.548767 0.168690 1.699240 4 35 0 2.295766 -1.552665 2.382881 5 6 0 -0.918075 -0.040800 2.257398 6 1 0 -1.052717 -0.987434 -0.327321 7 1 0 0.680090 -1.009404 -0.671563 8 1 0 0.022948 -2.032054 0.608155 9 1 0 -1.926696 -0.026967 1.838494 10 1 0 -0.798375 -0.974459 2.811856 11 1 0 -0.838968 0.785671 2.968268 12 1 0 -0.016161 1.038861 0.642526 13 1 0 1.635955 0.874848 2.520694 14 1 0 2.257192 0.428094 0.916557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530943 0.000000 3 C 2.561561 1.524873 0.000000 4 Br 3.299891 2.975927 1.997107 0.000000 5 C 2.508296 1.532654 2.537861 3.553907 0.000000 6 H 1.092244 2.166724 3.494466 4.344769 2.755906 7 H 1.093111 2.185047 2.786254 3.497880 3.474354 8 H 1.090943 2.174595 2.891689 2.923211 2.751476 9 H 2.730365 2.173506 3.483750 4.522532 1.092240 10 H 2.783033 2.175995 2.837918 3.176799 1.092461 11 H 3.471947 2.184291 2.773513 3.954371 1.093000 12 H 2.157088 1.099746 2.079144 3.884565 2.141712 13 H 3.511776 2.190624 1.086760 2.519358 2.725951 14 H 2.864241 2.167818 1.087083 2.464752 3.478511 6 7 8 9 10 6 H 0.000000 7 H 1.766807 0.000000 8 H 1.767315 1.765029 0.000000 9 H 2.525290 3.749787 3.055359 0.000000 10 H 3.149490 3.784347 2.578638 1.765866 0.000000 11 H 3.748399 4.333382 3.775262 1.766330 1.767533 12 H 2.474050 2.531202 3.071356 2.493286 3.061259 13 H 4.336848 3.828131 3.835320 3.737801 3.070941 14 H 3.808734 2.660033 3.337556 4.308360 3.859508 11 12 13 14 11 H 0.000000 12 H 2.479958 0.000000 13 H 2.516648 2.506771 0.000000 14 H 3.731432 2.369865 1.777296 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6694171 1.6133006 1.5067679 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 334.1235024589 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.90D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.021290 0.023764 -0.005920 Rot= 0.999971 -0.005238 -0.005520 -0.000829 Ang= -0.88 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) = -2732.04849500 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002274664 0.002967656 -0.003922102 2 6 -0.003771920 -0.003714993 0.006359494 3 6 0.003045582 -0.001552541 -0.007629846 4 35 -0.001042247 0.000824595 0.003583174 5 6 0.000192625 0.001682639 0.001476459 6 1 0.000072557 0.000220202 0.000048689 7 1 -0.000038244 -0.000369345 -0.000284025 8 1 0.000017932 0.000420606 0.000083220 9 1 0.000052979 0.000021124 0.000036462 10 1 0.000092716 -0.000025936 -0.000008739 11 1 -0.000235539 0.000011134 0.000282669 12 1 -0.000174266 -0.000935320 -0.001039462 13 1 -0.000481102 -0.001106582 0.000767580 14 1 -0.000005738 0.001556761 0.000246428 ------------------------------------------------------------------- Cartesian Forces: Max 0.007629846 RMS 0.002152038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005183608 RMS 0.001201795 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 87 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00229 0.00306 0.01594 0.03795 0.04156 Eigenvalues --- 0.04336 0.04473 0.04605 0.04661 0.04815 Eigenvalues --- 0.04888 0.10991 0.12053 0.12359 0.12697 Eigenvalues --- 0.13046 0.14381 0.14652 0.14974 0.16786 Eigenvalues --- 0.17919 0.18661 0.21638 0.27867 0.28420 Eigenvalues --- 0.30981 0.33205 0.33299 0.33602 0.33814 Eigenvalues --- 0.34056 0.34204 0.34235 0.34768 0.35205 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.65761274D-04 EMin= 2.28967870D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01892891 RMS(Int)= 0.00028817 Iteration 2 RMS(Cart)= 0.00028781 RMS(Int)= 0.00004654 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004654 Iteration 1 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000324 Iteration 4 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89306 0.00002 0.00000 0.00000 0.00000 2.89306 R2 2.06404 -0.00007 0.00000 0.00009 0.00009 2.06414 R3 2.06568 0.00017 0.00000 -0.00003 -0.00003 2.06565 R4 2.06158 -0.00034 0.00000 -0.00059 -0.00059 2.06099 R5 2.88159 0.00029 0.00000 0.00212 0.00212 2.88371 R6 2.89630 0.00110 0.00000 0.00113 0.00113 2.89742 R7 2.07822 -0.00032 0.00000 -0.00063 -0.00063 2.07759 R8 3.77399 0.00013 0.00000 -0.00072 -0.00072 3.77327 R9 2.05368 -0.00018 0.00000 -0.00003 -0.00003 2.05365 R10 2.05429 0.00019 0.00000 0.00012 0.00012 2.05441 R11 2.06403 -0.00006 0.00000 0.00001 0.00001 2.06404 R12 2.06445 0.00003 0.00000 0.00032 0.00032 2.06477 R13 2.06547 0.00017 0.00000 0.00007 0.00007 2.06554 A1 1.92435 -0.00033 0.00000 -0.00162 -0.00162 1.92272 A2 1.94896 0.00076 0.00000 0.00146 0.00146 1.95042 A3 1.93663 -0.00045 0.00000 0.00015 0.00015 1.93678 A4 1.88312 -0.00016 0.00000 0.00000 0.00000 1.88312 A5 1.88664 0.00029 0.00000 0.00052 0.00052 1.88716 A6 1.88199 -0.00011 0.00000 -0.00051 -0.00051 1.88147 A7 1.98816 -0.00106 0.00000 -0.00219 -0.00223 1.98593 A8 1.91843 0.00380 0.00000 0.01948 0.01950 1.93793 A9 1.90351 -0.00215 0.00000 -0.01662 -0.01663 1.88688 A10 1.95834 -0.00153 0.00000 -0.00539 -0.00543 1.95291 A11 1.80801 0.00089 0.00000 0.00157 0.00152 1.80953 A12 1.88082 -0.00023 0.00000 0.00129 0.00136 1.88219 A13 2.00142 0.00099 0.00000 0.00430 0.00414 2.00556 A14 1.97141 -0.00169 0.00000 -0.01113 -0.01115 1.96026 A15 1.93872 0.00127 0.00000 0.01039 0.01031 1.94903 A16 1.84555 -0.00226 0.00000 -0.01975 -0.01985 1.82570 A17 1.78072 0.00183 0.00000 0.01893 0.01872 1.79944 A18 1.91440 0.00005 0.00000 -0.00118 -0.00113 1.91327 A19 1.93165 -0.00004 0.00000 0.00103 0.00103 1.93269 A20 1.93488 -0.00021 0.00000 -0.00050 -0.00050 1.93438 A21 1.94589 0.00050 0.00000 0.00030 0.00030 1.94619 A22 1.88247 0.00007 0.00000 -0.00044 -0.00044 1.88204 A23 1.88252 -0.00019 0.00000 -0.00004 -0.00005 1.88247 A24 1.88411 -0.00014 0.00000 -0.00039 -0.00039 1.88372 D1 -3.00790 0.00035 0.00000 0.01724 0.01723 -2.99067 D2 1.06052 0.00010 0.00000 0.01012 0.01007 1.07059 D3 -0.99792 -0.00057 0.00000 0.00706 0.00712 -0.99079 D4 -0.91460 0.00043 0.00000 0.01711 0.01710 -0.89751 D5 -3.12937 0.00018 0.00000 0.00999 0.00994 -3.11943 D6 1.09538 -0.00049 0.00000 0.00693 0.00699 1.10237 D7 1.18558 0.00050 0.00000 0.01755 0.01754 1.20312 D8 -1.02919 0.00024 0.00000 0.01043 0.01038 -1.01880 D9 -3.08762 -0.00043 0.00000 0.00737 0.00744 -3.08019 D10 -0.87965 -0.00518 0.00000 0.00000 -0.00000 -0.87965 D11 -2.99588 -0.00156 0.00000 0.03209 0.03206 -2.96382 D12 1.12773 -0.00135 0.00000 0.03398 0.03405 1.16178 D13 1.31419 -0.00213 0.00000 0.02032 0.02029 1.33448 D14 -0.80204 0.00149 0.00000 0.05241 0.05235 -0.74969 D15 -2.96161 0.00171 0.00000 0.05430 0.05434 -2.90728 D16 -2.94515 -0.00260 0.00000 0.02021 0.02022 -2.92494 D17 1.22180 0.00102 0.00000 0.05230 0.05228 1.27408 D18 -0.93778 0.00123 0.00000 0.05419 0.05427 -0.88351 D19 -0.99004 0.00040 0.00000 0.00782 0.00780 -0.98223 D20 1.09810 0.00031 0.00000 0.00762 0.00760 1.10570 D21 -3.08546 0.00033 0.00000 0.00699 0.00697 -3.07850 D22 3.06176 -0.00005 0.00000 -0.00064 -0.00065 3.06112 D23 -1.13329 -0.00013 0.00000 -0.00084 -0.00085 -1.13414 D24 0.96634 -0.00012 0.00000 -0.00147 -0.00148 0.96485 D25 1.08240 -0.00019 0.00000 -0.00044 -0.00041 1.08200 D26 -3.11265 -0.00027 0.00000 -0.00064 -0.00061 -3.11326 D27 -1.01302 -0.00025 0.00000 -0.00128 -0.00125 -1.01427 Item Value Threshold Converged? Maximum Force 0.001818 0.000450 NO RMS Force 0.000556 0.000300 NO Maximum Displacement 0.065814 0.001800 NO RMS Displacement 0.018928 0.001200 NO Predicted change in Energy=-1.859077D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061416 -1.061220 0.122144 2 6 0 0.126478 0.062936 1.144278 3 6 0 1.546104 0.163067 1.694999 4 35 0 2.309677 -1.554264 2.369276 5 6 0 -0.915995 -0.031965 2.264589 6 1 0 -1.046095 -0.985144 -0.344467 7 1 0 0.690104 -1.017823 -0.670445 8 1 0 0.013319 -2.039088 0.599287 9 1 0 -1.927778 -0.020704 1.853293 10 1 0 -0.795090 -0.958853 2.830367 11 1 0 -0.829345 0.803173 2.964422 12 1 0 -0.020344 1.022382 0.627932 13 1 0 1.613987 0.843491 2.539648 14 1 0 2.254504 0.462921 0.926793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530944 0.000000 3 C 2.560639 1.525994 0.000000 4 Br 3.303752 2.980321 1.996727 0.000000 5 C 2.525815 1.533250 2.534641 3.568377 0.000000 6 H 1.092294 2.165586 3.492465 4.353103 2.780764 7 H 1.093097 2.186077 2.778950 3.485784 3.487964 8 H 1.090632 2.174471 2.898189 2.939588 2.768645 9 H 2.750065 2.174780 3.482339 4.535865 1.092243 10 H 2.807709 2.176289 2.833541 3.194792 1.092631 11 H 3.484856 2.185057 2.768381 3.970537 1.093037 12 H 2.144506 1.099412 2.081061 3.885921 2.143009 13 H 3.504172 2.183805 1.086746 2.502447 2.691262 14 H 2.886859 2.176186 1.087145 2.480492 3.476591 6 7 8 9 10 6 H 0.000000 7 H 1.766838 0.000000 8 H 1.767435 1.764437 0.000000 9 H 2.556885 3.770518 3.068267 0.000000 10 H 3.184849 3.803283 2.607326 1.765723 0.000000 11 H 3.767467 4.340162 3.792412 1.766333 1.767450 12 H 2.455176 2.520507 3.061789 2.495564 3.062065 13 H 4.328748 3.823970 3.825755 3.709718 3.022683 14 H 3.821905 2.681627 3.374941 4.310891 3.865885 11 12 13 14 11 H 0.000000 12 H 2.482282 0.000000 13 H 2.480309 2.521447 0.000000 14 H 3.711851 2.361620 1.776625 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6592834 1.6094437 1.4978775 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 333.7419715577 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.03D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.005370 -0.003165 -0.001536 Rot= 0.999997 -0.000518 -0.002189 -0.000778 Ang= -0.27 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04868150 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000742990 0.001993658 -0.002323946 2 6 -0.001588935 -0.002428441 0.004466461 3 6 0.001841728 0.000084906 -0.004364151 4 35 -0.000956085 0.000440734 0.002163389 5 6 0.000059765 0.000055531 0.000065074 6 1 0.000004862 -0.000016037 0.000002460 7 1 -0.000019744 0.000013016 0.000010999 8 1 0.000014329 -0.000015828 0.000061631 9 1 -0.000004005 -0.000026052 -0.000001036 10 1 0.000024891 -0.000043035 -0.000006964 11 1 -0.000032071 0.000017565 -0.000063344 12 1 -0.000032592 -0.000041973 -0.000040025 13 1 -0.000072965 -0.000065224 -0.000018840 14 1 0.000017832 0.000031180 0.000048294 ------------------------------------------------------------------- Cartesian Forces: Max 0.004466461 RMS 0.001259015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003034751 RMS 0.000626571 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 87 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.86D-04 DEPred=-1.86D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 1.0163D+00 3.9816D-01 Trust test= 1.00D+00 RLast= 1.33D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00308 0.01611 0.03753 0.04151 Eigenvalues --- 0.04331 0.04459 0.04603 0.04661 0.04815 Eigenvalues --- 0.04889 0.10982 0.12052 0.12308 0.12672 Eigenvalues --- 0.13017 0.14383 0.14658 0.14968 0.16750 Eigenvalues --- 0.17865 0.18666 0.21830 0.27872 0.28436 Eigenvalues --- 0.31016 0.33210 0.33298 0.33605 0.33811 Eigenvalues --- 0.34060 0.34210 0.34236 0.34781 0.35195 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.91709243D-06 EMin= 2.28356798D-03 Quartic linear search produced a step of 0.02372. Iteration 1 RMS(Cart)= 0.00269700 RMS(Int)= 0.00000698 Iteration 2 RMS(Cart)= 0.00000715 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89306 -0.00004 0.00000 -0.00001 -0.00001 2.89305 R2 2.06414 -0.00001 0.00000 -0.00002 -0.00002 2.06412 R3 2.06565 -0.00002 -0.00000 -0.00004 -0.00004 2.06561 R4 2.06099 0.00004 -0.00001 0.00011 0.00009 2.06109 R5 2.88371 0.00002 0.00005 0.00030 0.00035 2.88406 R6 2.89742 -0.00004 0.00003 -0.00014 -0.00012 2.89730 R7 2.07759 -0.00001 -0.00001 -0.00010 -0.00012 2.07747 R8 3.77327 -0.00001 -0.00002 -0.00002 -0.00004 3.77322 R9 2.05365 -0.00006 -0.00000 -0.00013 -0.00013 2.05352 R10 2.05441 -0.00001 0.00000 -0.00009 -0.00009 2.05432 R11 2.06404 0.00000 0.00000 0.00002 0.00002 2.06406 R12 2.06477 0.00004 0.00001 0.00006 0.00006 2.06484 R13 2.06554 -0.00003 0.00000 -0.00008 -0.00007 2.06547 A1 1.92272 0.00003 -0.00004 0.00023 0.00019 1.92292 A2 1.95042 -0.00000 0.00003 -0.00011 -0.00007 1.95035 A3 1.93678 -0.00007 0.00000 -0.00029 -0.00029 1.93649 A4 1.88312 -0.00001 0.00000 0.00002 0.00002 1.88314 A5 1.88716 0.00002 0.00001 0.00004 0.00006 1.88721 A6 1.88147 0.00003 -0.00001 0.00012 0.00011 1.88158 A7 1.98593 -0.00036 -0.00005 -0.00034 -0.00039 1.98553 A8 1.93793 0.00119 0.00046 -0.00028 0.00018 1.93811 A9 1.88688 -0.00094 -0.00039 -0.00007 -0.00046 1.88642 A10 1.95291 -0.00010 -0.00013 -0.00026 -0.00039 1.95252 A11 1.80953 0.00006 0.00004 0.00091 0.00095 1.81048 A12 1.88219 0.00003 0.00003 0.00015 0.00019 1.88238 A13 2.00556 -0.00023 0.00010 -0.00095 -0.00086 2.00470 A14 1.96026 -0.00069 -0.00026 -0.00043 -0.00070 1.95956 A15 1.94903 0.00075 0.00024 0.00089 0.00113 1.95016 A16 1.82570 -0.00097 -0.00047 -0.00007 -0.00054 1.82516 A17 1.79944 0.00118 0.00044 0.00037 0.00081 1.80025 A18 1.91327 0.00001 -0.00003 0.00022 0.00019 1.91346 A19 1.93269 0.00001 0.00002 -0.00007 -0.00004 1.93265 A20 1.93438 -0.00004 -0.00001 -0.00022 -0.00023 1.93415 A21 1.94619 -0.00001 0.00001 -0.00004 -0.00003 1.94616 A22 1.88204 0.00001 -0.00001 -0.00008 -0.00009 1.88195 A23 1.88247 -0.00000 -0.00000 -0.00015 -0.00015 1.88233 A24 1.88372 0.00005 -0.00001 0.00056 0.00055 1.88427 D1 -2.99067 0.00042 0.00041 -0.00143 -0.00102 -2.99170 D2 1.07059 -0.00015 0.00024 -0.00056 -0.00032 1.07027 D3 -0.99079 -0.00030 0.00017 -0.00054 -0.00037 -0.99117 D4 -0.89751 0.00043 0.00041 -0.00133 -0.00092 -0.89843 D5 -3.11943 -0.00014 0.00024 -0.00045 -0.00022 -3.11965 D6 1.10237 -0.00029 0.00017 -0.00044 -0.00027 1.10210 D7 1.20312 0.00043 0.00042 -0.00145 -0.00103 1.20209 D8 -1.01880 -0.00015 0.00025 -0.00057 -0.00033 -1.01913 D9 -3.08019 -0.00030 0.00018 -0.00056 -0.00038 -3.08057 D10 -0.87965 -0.00303 -0.00000 0.00000 0.00000 -0.87965 D11 -2.96382 -0.00105 0.00076 0.00111 0.00187 -2.96195 D12 1.16178 -0.00112 0.00081 0.00047 0.00128 1.16306 D13 1.33448 -0.00178 0.00048 -0.00089 -0.00041 1.33407 D14 -0.74969 0.00020 0.00124 0.00022 0.00146 -0.74823 D15 -2.90728 0.00014 0.00129 -0.00042 0.00087 -2.90640 D16 -2.92494 -0.00177 0.00048 -0.00031 0.00017 -2.92477 D17 1.27408 0.00021 0.00124 0.00080 0.00204 1.27612 D18 -0.88351 0.00015 0.00129 0.00016 0.00145 -0.88206 D19 -0.98223 0.00030 0.00019 0.00573 0.00591 -0.97632 D20 1.10570 0.00029 0.00018 0.00544 0.00562 1.11132 D21 -3.07850 0.00031 0.00017 0.00598 0.00614 -3.07235 D22 3.06112 -0.00011 -0.00002 0.00663 0.00661 3.06773 D23 -1.13414 -0.00012 -0.00002 0.00634 0.00632 -1.12782 D24 0.96485 -0.00010 -0.00004 0.00688 0.00684 0.97169 D25 1.08200 -0.00014 -0.00001 0.00558 0.00557 1.08756 D26 -3.11326 -0.00015 -0.00001 0.00529 0.00528 -3.10798 D27 -1.01427 -0.00013 -0.00003 0.00583 0.00580 -1.00847 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.010605 0.001800 NO RMS Displacement 0.002697 0.001200 NO Predicted change in Energy=-1.043410D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061607 -1.060558 0.121795 2 6 0 0.126492 0.063389 1.144112 3 6 0 1.546369 0.162449 1.694888 4 35 0 2.307338 -1.556334 2.368341 5 6 0 -0.915497 -0.031611 2.264782 6 1 0 -1.046503 -0.984828 -0.344388 7 1 0 0.689562 -1.016734 -0.671073 8 1 0 0.013733 -2.038429 0.598951 9 1 0 -1.927320 -0.026316 1.853439 10 1 0 -0.790572 -0.955977 2.833865 11 1 0 -0.832562 0.806733 2.961162 12 1 0 -0.020588 1.022633 0.627597 13 1 0 1.613631 0.841309 2.540754 14 1 0 2.255634 0.463180 0.927887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530938 0.000000 3 C 2.560460 1.526178 0.000000 4 Br 3.302221 2.979653 1.996705 0.000000 5 C 2.525916 1.533188 2.534407 3.566815 0.000000 6 H 1.092283 2.165712 3.492546 4.351295 2.780927 7 H 1.093075 2.186003 2.778914 3.485169 3.487968 8 H 1.090681 2.174294 2.897226 2.936628 2.768714 9 H 2.747569 2.174703 3.482426 4.531933 1.092254 10 H 2.810275 2.176092 2.830095 3.189701 1.092664 11 H 3.484703 2.184952 2.770896 3.974229 1.092997 12 H 2.144109 1.099349 2.081918 3.885937 2.143050 13 H 3.503553 2.183427 1.086676 2.501930 2.689728 14 H 2.888108 2.177116 1.087100 2.481133 3.476805 6 7 8 9 10 6 H 0.000000 7 H 1.766822 0.000000 8 H 1.767502 1.764530 0.000000 9 H 2.554413 3.768575 3.064315 0.000000 10 H 3.188671 3.805138 2.610258 1.765701 0.000000 11 H 3.765916 4.339933 3.793574 1.766215 1.767799 12 H 2.455027 2.519896 3.061389 2.497721 3.061926 13 H 4.328410 3.823880 3.824025 3.709920 3.016015 14 H 3.823548 2.683170 3.375258 4.312001 3.863435 11 12 13 14 11 H 0.000000 12 H 2.480210 0.000000 13 H 2.482297 2.522641 0.000000 14 H 3.713380 2.363122 1.776651 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6576501 1.6105997 1.4989715 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 333.7980327280 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.03D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000464 0.001437 -0.000464 Rot= 1.000000 -0.000203 0.000045 0.000394 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04868266 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000722152 0.001922741 -0.002271075 2 6 -0.001499832 -0.002468344 0.004338989 3 6 0.001645812 0.000091307 -0.004221846 4 35 -0.000875726 0.000448246 0.002138769 5 6 0.000015482 0.000020161 0.000017811 6 1 0.000000252 -0.000003464 0.000004639 7 1 -0.000006356 0.000002368 0.000005979 8 1 0.000000621 -0.000002173 0.000013331 9 1 -0.000000360 -0.000007254 0.000001764 10 1 0.000004054 -0.000010509 0.000001950 11 1 0.000000041 -0.000002193 -0.000012382 12 1 0.000012499 0.000010224 -0.000011251 13 1 -0.000020610 0.000004110 -0.000008762 14 1 0.000001970 -0.000005217 0.000002084 ------------------------------------------------------------------- Cartesian Forces: Max 0.004338989 RMS 0.001221153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002973104 RMS 0.000612231 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 87 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.16D-06 DEPred=-1.04D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 1.0163D+00 5.6210D-02 Trust test= 1.11D+00 RLast= 1.87D-02 DXMaxT set to 6.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00224 0.00293 0.01630 0.03746 0.04137 Eigenvalues --- 0.04323 0.04515 0.04609 0.04658 0.04817 Eigenvalues --- 0.04886 0.10962 0.12052 0.12157 0.12555 Eigenvalues --- 0.12834 0.14381 0.14633 0.14916 0.16824 Eigenvalues --- 0.17823 0.18614 0.21727 0.27903 0.28434 Eigenvalues --- 0.30831 0.33200 0.33304 0.33608 0.33793 Eigenvalues --- 0.34025 0.34206 0.34233 0.34709 0.35205 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.79882455D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14097 -0.14097 Iteration 1 RMS(Cart)= 0.00043654 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89305 0.00000 -0.00000 0.00000 0.00000 2.89306 R2 2.06412 -0.00000 -0.00000 -0.00001 -0.00001 2.06410 R3 2.06561 -0.00001 -0.00001 -0.00002 -0.00002 2.06559 R4 2.06109 0.00001 0.00001 0.00001 0.00002 2.06111 R5 2.88406 -0.00002 0.00005 -0.00007 -0.00002 2.88404 R6 2.89730 -0.00001 -0.00002 0.00002 0.00000 2.89731 R7 2.07747 0.00001 -0.00002 0.00005 0.00003 2.07750 R8 3.77322 0.00000 -0.00001 0.00002 0.00001 3.77324 R9 2.05352 -0.00000 -0.00002 0.00000 -0.00001 2.05351 R10 2.05432 -0.00000 -0.00001 0.00000 -0.00001 2.05431 R11 2.06406 0.00000 0.00000 -0.00000 0.00000 2.06406 R12 2.06484 0.00001 0.00001 0.00002 0.00003 2.06487 R13 2.06547 -0.00001 -0.00001 -0.00003 -0.00004 2.06543 A1 1.92292 0.00000 0.00003 -0.00003 0.00000 1.92292 A2 1.95035 -0.00000 -0.00001 -0.00000 -0.00001 1.95034 A3 1.93649 -0.00001 -0.00004 -0.00005 -0.00009 1.93640 A4 1.88314 0.00000 0.00000 0.00003 0.00003 1.88317 A5 1.88721 0.00000 0.00001 0.00001 0.00001 1.88723 A6 1.88158 0.00001 0.00002 0.00004 0.00006 1.88164 A7 1.98553 -0.00029 -0.00006 0.00024 0.00018 1.98571 A8 1.93811 0.00114 0.00003 -0.00003 -0.00001 1.93810 A9 1.88642 -0.00091 -0.00007 0.00005 -0.00001 1.88641 A10 1.95252 -0.00010 -0.00006 -0.00021 -0.00026 1.95226 A11 1.81048 -0.00001 0.00013 -0.00015 -0.00002 1.81046 A12 1.88238 0.00004 0.00003 0.00011 0.00013 1.88251 A13 2.00470 -0.00005 -0.00012 -0.00006 -0.00018 2.00452 A14 1.95956 -0.00063 -0.00010 -0.00013 -0.00023 1.95933 A15 1.95016 0.00063 0.00016 0.00003 0.00019 1.95035 A16 1.82516 -0.00103 -0.00008 0.00022 0.00014 1.82530 A17 1.80025 0.00111 0.00011 -0.00009 0.00002 1.80027 A18 1.91346 0.00001 0.00003 0.00006 0.00009 1.91354 A19 1.93265 0.00000 -0.00001 0.00006 0.00006 1.93270 A20 1.93415 -0.00001 -0.00003 -0.00007 -0.00010 1.93404 A21 1.94616 -0.00000 -0.00000 0.00000 -0.00000 1.94616 A22 1.88195 -0.00000 -0.00001 -0.00004 -0.00006 1.88189 A23 1.88233 0.00000 -0.00002 0.00005 0.00003 1.88236 A24 1.88427 0.00001 0.00008 0.00000 0.00008 1.88435 D1 -2.99170 0.00045 -0.00014 -0.00031 -0.00046 -2.99215 D2 1.07027 -0.00015 -0.00005 -0.00019 -0.00024 1.07003 D3 -0.99117 -0.00030 -0.00005 -0.00034 -0.00039 -0.99156 D4 -0.89843 0.00045 -0.00013 -0.00029 -0.00042 -0.89885 D5 -3.11965 -0.00015 -0.00003 -0.00017 -0.00020 -3.11986 D6 1.10210 -0.00030 -0.00004 -0.00032 -0.00035 1.10174 D7 1.20209 0.00045 -0.00015 -0.00027 -0.00042 1.20167 D8 -1.01913 -0.00015 -0.00005 -0.00015 -0.00020 -1.01933 D9 -3.08057 -0.00030 -0.00005 -0.00030 -0.00035 -3.08092 D10 -0.87965 -0.00297 0.00000 0.00000 -0.00000 -0.87965 D11 -2.96195 -0.00110 0.00026 -0.00014 0.00012 -2.96183 D12 1.16306 -0.00111 0.00018 -0.00014 0.00004 1.16310 D13 1.33407 -0.00173 -0.00006 -0.00003 -0.00009 1.33399 D14 -0.74823 0.00015 0.00021 -0.00017 0.00003 -0.74819 D15 -2.90640 0.00013 0.00012 -0.00017 -0.00005 -2.90645 D16 -2.92477 -0.00173 0.00002 -0.00009 -0.00006 -2.92483 D17 1.27612 0.00015 0.00029 -0.00023 0.00006 1.27617 D18 -0.88206 0.00013 0.00020 -0.00023 -0.00003 -0.88209 D19 -0.97632 0.00030 0.00083 0.00008 0.00091 -0.97541 D20 1.11132 0.00030 0.00079 0.00002 0.00081 1.11213 D21 -3.07235 0.00030 0.00087 -0.00003 0.00083 -3.07152 D22 3.06773 -0.00016 0.00093 -0.00004 0.00089 3.06861 D23 -1.12782 -0.00017 0.00089 -0.00011 0.00078 -1.12703 D24 0.97169 -0.00017 0.00096 -0.00015 0.00081 0.97250 D25 1.08756 -0.00013 0.00078 0.00019 0.00097 1.08854 D26 -3.10798 -0.00013 0.00074 0.00013 0.00087 -3.10711 D27 -1.00847 -0.00013 0.00082 0.00008 0.00090 -1.00757 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001605 0.001800 YES RMS Displacement 0.000436 0.001200 YES Predicted change in Energy=-3.732953D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5309 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0923 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0907 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5262 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5332 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0993 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9967 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0867 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0871 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0923 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0927 -DE/DX = 0.0 ! ! R13 R(5,11) 1.093 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.1749 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.7467 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.9526 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.8957 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.1293 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.8068 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.7626 -DE/DX = -0.0003 ! ! A8 A(1,2,5) 111.0456 -DE/DX = 0.0011 ! ! A9 A(1,2,12) 108.084 -DE/DX = -0.0009 ! ! A10 A(3,2,5) 111.8712 -DE/DX = -0.0001 ! ! A11 A(3,2,12) 103.7327 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.8522 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.8608 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.2746 -DE/DX = -0.0006 ! ! A15 A(2,3,14) 111.7358 -DE/DX = 0.0006 ! ! A16 A(4,3,13) 104.574 -DE/DX = -0.001 ! ! A17 A(4,3,14) 103.1469 -DE/DX = 0.0011 ! ! A18 A(13,3,14) 109.6331 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.7324 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.8184 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.5067 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.8276 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.8494 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9609 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -171.4115 -DE/DX = 0.0004 ! ! D2 D(6,1,2,5) 61.3218 -DE/DX = -0.0002 ! ! D3 D(6,1,2,12) -56.7897 -DE/DX = -0.0003 ! ! D4 D(7,1,2,3) -51.4763 -DE/DX = 0.0004 ! ! D5 D(7,1,2,5) -178.743 -DE/DX = -0.0001 ! ! D6 D(7,1,2,12) 63.1456 -DE/DX = -0.0003 ! ! D7 D(8,1,2,3) 68.8746 -DE/DX = 0.0004 ! ! D8 D(8,1,2,5) -58.3921 -DE/DX = -0.0001 ! ! D9 D(8,1,2,12) -176.5036 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) -50.4002 -DE/DX = -0.003 ! ! D11 D(1,2,3,13) -169.7071 -DE/DX = -0.0011 ! ! D12 D(1,2,3,14) 66.6385 -DE/DX = -0.0011 ! ! D13 D(5,2,3,4) 76.4367 -DE/DX = -0.0017 ! ! D14 D(5,2,3,13) -42.8703 -DE/DX = 0.0002 ! ! D15 D(5,2,3,14) -166.5247 -DE/DX = 0.0001 ! ! D16 D(12,2,3,4) -167.577 -DE/DX = -0.0017 ! ! D17 D(12,2,3,13) 73.1161 -DE/DX = 0.0002 ! ! D18 D(12,2,3,14) -50.5383 -DE/DX = 0.0001 ! ! D19 D(1,2,5,9) -55.9389 -DE/DX = 0.0003 ! ! D20 D(1,2,5,10) 63.6741 -DE/DX = 0.0003 ! ! D21 D(1,2,5,11) -176.0327 -DE/DX = 0.0003 ! ! D22 D(3,2,5,9) 175.7677 -DE/DX = -0.0002 ! ! D23 D(3,2,5,10) -64.6192 -DE/DX = -0.0002 ! ! D24 D(3,2,5,11) 55.6739 -DE/DX = -0.0002 ! ! D25 D(12,2,5,9) 62.3128 -DE/DX = -0.0001 ! ! D26 D(12,2,5,10) -178.0741 -DE/DX = -0.0001 ! ! D27 D(12,2,5,11) -57.781 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00779718 RMS(Int)= 0.00624101 Iteration 2 RMS(Cart)= 0.00007349 RMS(Int)= 0.00624082 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00624082 Iteration 1 RMS(Cart)= 0.00492013 RMS(Int)= 0.00393953 Iteration 2 RMS(Cart)= 0.00310510 RMS(Int)= 0.00437393 Iteration 3 RMS(Cart)= 0.00195952 RMS(Int)= 0.00501307 Iteration 4 RMS(Cart)= 0.00123654 RMS(Int)= 0.00551357 Iteration 5 RMS(Cart)= 0.00078030 RMS(Int)= 0.00585787 Iteration 6 RMS(Cart)= 0.00049238 RMS(Int)= 0.00608444 Iteration 7 RMS(Cart)= 0.00031070 RMS(Int)= 0.00623069 Iteration 8 RMS(Cart)= 0.00019606 RMS(Int)= 0.00632419 Iteration 9 RMS(Cart)= 0.00012371 RMS(Int)= 0.00638364 Iteration 10 RMS(Cart)= 0.00007806 RMS(Int)= 0.00642134 Iteration 11 RMS(Cart)= 0.00004926 RMS(Int)= 0.00644519 Iteration 12 RMS(Cart)= 0.00003108 RMS(Int)= 0.00646027 Iteration 13 RMS(Cart)= 0.00001961 RMS(Int)= 0.00646980 Iteration 14 RMS(Cart)= 0.00001238 RMS(Int)= 0.00647581 Iteration 15 RMS(Cart)= 0.00000781 RMS(Int)= 0.00647961 Iteration 16 RMS(Cart)= 0.00000493 RMS(Int)= 0.00648201 Iteration 17 RMS(Cart)= 0.00000311 RMS(Int)= 0.00648352 Iteration 18 RMS(Cart)= 0.00000196 RMS(Int)= 0.00648448 Iteration 19 RMS(Cart)= 0.00000124 RMS(Int)= 0.00648508 Iteration 20 RMS(Cart)= 0.00000078 RMS(Int)= 0.00648546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064631 -1.064041 0.136609 2 6 0 0.132924 0.072918 1.142650 3 6 0 1.547836 0.168667 1.706620 4 35 0 2.328919 -1.565771 2.314033 5 6 0 -0.919988 -0.031267 2.252254 6 1 0 -1.049552 -0.987788 -0.329420 7 1 0 0.685828 -1.036932 -0.657678 8 1 0 0.004222 -2.035540 0.627609 9 1 0 -1.927641 -0.027778 1.830764 10 1 0 -0.797332 -0.957949 2.818090 11 1 0 -0.847196 0.804009 2.953416 12 1 0 -0.010286 1.035863 0.631924 13 1 0 1.621227 0.841097 2.557096 14 1 0 2.253780 0.473419 0.938149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530954 0.000000 3 C 2.566038 1.526174 0.000000 4 Br 3.274445 2.979905 1.996826 0.000000 5 C 2.504837 1.533199 2.535319 3.593594 0.000000 6 H 1.092276 2.165718 3.497038 4.328507 2.756222 7 H 1.093076 2.186012 2.790418 3.436638 3.472421 8 H 1.090703 2.174265 2.899231 2.910142 2.740574 9 H 2.723015 2.174758 3.483238 4.551624 1.092260 10 H 2.781806 2.176043 2.829212 3.224432 1.092682 11 H 3.469355 2.184950 2.773867 4.014022 1.092984 12 H 2.158214 1.099370 2.082005 3.881993 2.142848 13 H 3.511470 2.192214 1.086673 2.520500 2.704020 14 H 2.895044 2.168006 1.087096 2.461096 3.471942 6 7 8 9 10 6 H 0.000000 7 H 1.766837 0.000000 8 H 1.767521 1.764586 0.000000 9 H 2.521717 3.747126 3.034928 0.000000 10 H 3.157741 3.779810 2.569416 1.765681 0.000000 11 H 3.745464 4.333501 3.767935 1.766233 1.767851 12 H 2.469700 2.538529 3.071441 2.498960 3.061707 13 H 4.337033 3.838846 3.822652 3.725180 3.025576 14 H 3.828036 2.699315 3.384054 4.304909 3.859051 11 12 13 14 11 H 0.000000 12 H 2.478609 0.000000 13 H 2.500312 2.531019 0.000000 14 H 3.713037 2.352894 1.776597 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7141688 1.6074740 1.4982143 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 333.9590136092 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.85D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.021273 0.023078 -0.005890 Rot= 0.999972 -0.005058 -0.005509 -0.001017 Ang= -0.86 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) = -2732.04793264 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002471543 0.003330316 -0.004492606 2 6 -0.004212118 -0.004319754 0.007386459 3 6 0.003528974 -0.001164641 -0.008659312 4 35 -0.001205202 0.000701119 0.004102057 5 6 0.000170819 0.001712769 0.001465736 6 1 0.000068966 0.000213716 0.000049444 7 1 -0.000059301 -0.000370884 -0.000272620 8 1 0.000021329 0.000407520 0.000085208 9 1 0.000052800 0.000027820 0.000035125 10 1 0.000088483 -0.000014103 -0.000011221 11 1 -0.000233185 0.000011417 0.000286775 12 1 -0.000185825 -0.000947131 -0.001027873 13 1 -0.000468093 -0.001141943 0.000721860 14 1 -0.000039192 0.001553779 0.000330967 ------------------------------------------------------------------- Cartesian Forces: Max 0.008659312 RMS 0.002430805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005828155 RMS 0.001323422 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 88 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00224 0.00293 0.01625 0.03754 0.04135 Eigenvalues --- 0.04324 0.04515 0.04609 0.04658 0.04815 Eigenvalues --- 0.04880 0.10972 0.12053 0.12161 0.12556 Eigenvalues --- 0.12839 0.14383 0.14624 0.14921 0.16817 Eigenvalues --- 0.17812 0.18611 0.21735 0.27900 0.28427 Eigenvalues --- 0.30822 0.33200 0.33304 0.33609 0.33794 Eigenvalues --- 0.34026 0.34205 0.34234 0.34710 0.35207 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.71802022D-04 EMin= 2.24375349D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01921398 RMS(Int)= 0.00030158 Iteration 2 RMS(Cart)= 0.00029891 RMS(Int)= 0.00004943 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004943 Iteration 1 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000230 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000255 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000292 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89308 0.00006 0.00000 0.00006 0.00006 2.89315 R2 2.06410 -0.00007 0.00000 0.00002 0.00002 2.06412 R3 2.06561 0.00015 0.00000 -0.00024 -0.00024 2.06538 R4 2.06113 -0.00032 0.00000 -0.00037 -0.00037 2.06076 R5 2.88405 0.00039 0.00000 0.00234 0.00234 2.88639 R6 2.89733 0.00111 0.00000 0.00118 0.00118 2.89851 R7 2.07751 -0.00033 0.00000 -0.00050 -0.00050 2.07701 R8 3.77345 0.00017 0.00000 -0.00051 -0.00051 3.77294 R9 2.05351 -0.00017 0.00000 -0.00013 -0.00013 2.05338 R10 2.05431 0.00018 0.00000 0.00001 0.00001 2.05433 R11 2.06407 -0.00006 0.00000 0.00002 0.00002 2.06409 R12 2.06487 0.00002 0.00000 0.00052 0.00052 2.06539 R13 2.06544 0.00018 0.00000 -0.00016 -0.00016 2.06528 A1 1.92291 -0.00033 0.00000 -0.00153 -0.00153 1.92138 A2 1.95034 0.00076 0.00000 0.00145 0.00145 1.95179 A3 1.93640 -0.00045 0.00000 -0.00059 -0.00059 1.93581 A4 1.88317 -0.00016 0.00000 0.00022 0.00022 1.88339 A5 1.88722 0.00028 0.00000 0.00055 0.00055 1.88777 A6 1.88164 -0.00011 0.00000 -0.00007 -0.00007 1.88158 A7 1.99222 -0.00107 0.00000 -0.00109 -0.00111 1.99110 A8 1.91399 0.00404 0.00000 0.01942 0.01944 1.93344 A9 1.90541 -0.00235 0.00000 -0.01660 -0.01661 1.88880 A10 1.95358 -0.00155 0.00000 -0.00712 -0.00717 1.94641 A11 1.81057 0.00089 0.00000 0.00184 0.00179 1.81237 A12 1.88207 -0.00024 0.00000 0.00186 0.00194 1.88401 A13 2.00486 0.00111 0.00000 0.00372 0.00355 2.00840 A14 1.97213 -0.00185 0.00000 -0.01277 -0.01281 1.95932 A15 1.93736 0.00140 0.00000 0.01174 0.01166 1.94902 A16 1.84730 -0.00251 0.00000 -0.01886 -0.01898 1.82832 A17 1.77677 0.00203 0.00000 0.01894 0.01873 1.79550 A18 1.91338 0.00005 0.00000 -0.00090 -0.00085 1.91253 A19 1.93270 -0.00005 0.00000 0.00134 0.00134 1.93404 A20 1.93404 -0.00021 0.00000 -0.00111 -0.00111 1.93293 A21 1.94616 0.00050 0.00000 0.00021 0.00021 1.94637 A22 1.88189 0.00007 0.00000 -0.00078 -0.00077 1.88111 A23 1.88236 -0.00019 0.00000 0.00011 0.00011 1.88247 A24 1.88435 -0.00014 0.00000 0.00020 0.00020 1.88454 D1 -3.00195 0.00046 0.00000 0.01174 0.01174 -2.99021 D2 1.07337 0.00005 0.00000 0.00619 0.00613 1.07950 D3 -0.98511 -0.00064 0.00000 0.00238 0.00244 -0.98267 D4 -0.90865 0.00053 0.00000 0.01194 0.01194 -0.89671 D5 -3.11652 0.00013 0.00000 0.00639 0.00633 -3.11019 D6 1.10819 -0.00056 0.00000 0.00258 0.00264 1.11082 D7 1.19188 0.00060 0.00000 0.01243 0.01243 1.20431 D8 -1.01599 0.00020 0.00000 0.00688 0.00682 -1.00917 D9 -3.07447 -0.00049 0.00000 0.00307 0.00313 -3.07134 D10 -0.81682 -0.00583 0.00000 0.00000 0.00000 -0.81682 D11 -2.93867 -0.00181 0.00000 0.03286 0.03283 -2.90584 D12 1.18679 -0.00157 0.00000 0.03456 0.03464 1.22143 D13 1.37028 -0.00248 0.00000 0.01965 0.01962 1.38991 D14 -0.75157 0.00154 0.00000 0.05252 0.05245 -0.69912 D15 -2.90929 0.00177 0.00000 0.05422 0.05426 -2.85503 D16 -2.88836 -0.00298 0.00000 0.01955 0.01956 -2.86881 D17 1.27297 0.00104 0.00000 0.05241 0.05238 1.32535 D18 -0.88476 0.00127 0.00000 0.05411 0.05419 -0.83056 D19 -0.98160 0.00047 0.00000 0.01345 0.01343 -0.96818 D20 1.10593 0.00039 0.00000 0.01263 0.01260 1.11854 D21 -3.07772 0.00040 0.00000 0.01227 0.01224 -3.06547 D22 3.07200 -0.00010 0.00000 0.00507 0.00506 3.07706 D23 -1.12365 -0.00018 0.00000 0.00425 0.00424 -1.11941 D24 0.97589 -0.00017 0.00000 0.00388 0.00388 0.97977 D25 1.09134 -0.00022 0.00000 0.00553 0.00556 1.09691 D26 -3.10431 -0.00030 0.00000 0.00471 0.00474 -3.09956 D27 -1.00477 -0.00028 0.00000 0.00435 0.00438 -1.00039 Item Value Threshold Converged? Maximum Force 0.001810 0.000450 NO RMS Force 0.000564 0.000300 NO Maximum Displacement 0.063510 0.001800 NO RMS Displacement 0.019223 0.001200 NO Predicted change in Energy=-1.889198D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064017 -1.069029 0.128617 2 6 0 0.128732 0.063961 1.140102 3 6 0 1.545205 0.162637 1.702996 4 35 0 2.340054 -1.568126 2.302088 5 6 0 -0.916724 -0.021967 2.259145 6 1 0 -1.045314 -0.987028 -0.344055 7 1 0 0.692189 -1.042759 -0.660054 8 1 0 -0.002411 -2.041902 0.617419 9 1 0 -1.927876 -0.026296 1.846099 10 1 0 -0.789019 -0.939770 2.838699 11 1 0 -0.838986 0.824379 2.946226 12 1 0 -0.013351 1.019879 0.616587 13 1 0 1.597316 0.807900 2.575710 14 1 0 2.252311 0.507028 0.952538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530987 0.000000 3 C 2.566178 1.527411 0.000000 4 Br 3.279120 2.983935 1.996556 0.000000 5 C 2.522419 1.533824 2.530706 3.605420 0.000000 6 H 1.092285 2.164643 3.496132 4.335950 2.779303 7 H 1.092950 2.186979 2.786507 3.430124 3.486021 8 H 1.090506 2.173719 2.904064 2.923990 2.758871 9 H 2.740622 2.176284 3.481159 4.560745 1.092270 10 H 2.808359 2.176000 2.820235 3.236338 1.092957 11 H 3.482024 2.185588 2.769095 4.030544 1.092897 12 H 2.145745 1.099106 2.084286 3.882937 2.144650 13 H 3.503021 2.184298 1.086604 2.504402 2.666325 14 H 2.920304 2.177402 1.087102 2.476943 3.468406 6 7 8 9 10 6 H 0.000000 7 H 1.766884 0.000000 8 H 1.767721 1.764283 0.000000 9 H 2.549254 3.765468 3.046266 0.000000 10 H 3.193406 3.800771 2.601448 1.765413 0.000000 11 H 3.761610 4.340041 3.786656 1.766241 1.768129 12 H 2.452643 2.526277 3.061801 2.504314 3.062625 13 H 4.327850 3.835930 3.809908 3.695293 2.969531 14 H 3.845476 2.726953 3.419520 4.307766 3.860119 11 12 13 14 11 H 0.000000 12 H 2.479337 0.000000 13 H 2.464370 2.545062 0.000000 14 H 3.692102 2.347148 1.776015 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7021995 1.6043629 1.4901143 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 333.6088890429 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.97D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.004178 -0.002933 -0.001981 Rot= 0.999998 -0.000429 -0.001852 -0.000455 Ang= -0.22 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04812362 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000994113 0.002330394 -0.002655992 2 6 -0.002053760 -0.002906829 0.005406365 3 6 0.002237199 0.000232041 -0.005352002 4 35 -0.001079959 0.000455819 0.002653702 5 6 -0.000067441 -0.000043389 -0.000063028 6 1 -0.000003157 0.000004023 -0.000008019 7 1 0.000015264 -0.000014864 -0.000017788 8 1 0.000002533 -0.000008807 -0.000020657 9 1 -0.000001773 0.000027741 -0.000009171 10 1 0.000003388 0.000044762 -0.000011405 11 1 -0.000017840 0.000028276 0.000019228 12 1 -0.000085996 -0.000100597 -0.000009269 13 1 0.000068041 -0.000106810 0.000038917 14 1 -0.000010610 0.000058239 0.000029119 ------------------------------------------------------------------- Cartesian Forces: Max 0.005406365 RMS 0.001523971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003640619 RMS 0.000751005 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 88 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.91D-04 DEPred=-1.89D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 1.0163D+00 3.9547D-01 Trust test= 1.01D+00 RLast= 1.32D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00293 0.01596 0.03735 0.04135 Eigenvalues --- 0.04333 0.04500 0.04606 0.04659 0.04816 Eigenvalues --- 0.04893 0.10960 0.12051 0.12278 0.12572 Eigenvalues --- 0.12809 0.14382 0.14632 0.14918 0.16749 Eigenvalues --- 0.17845 0.18559 0.21851 0.27935 0.28430 Eigenvalues --- 0.30780 0.33196 0.33305 0.33611 0.33795 Eigenvalues --- 0.34022 0.34204 0.34233 0.34707 0.35201 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.42677580D-06 EMin= 2.24591516D-03 Quartic linear search produced a step of 0.03188. Iteration 1 RMS(Cart)= 0.00130225 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89315 -0.00005 0.00000 -0.00002 -0.00002 2.89313 R2 2.06412 0.00001 0.00000 0.00004 0.00004 2.06416 R3 2.06538 0.00002 -0.00001 0.00007 0.00007 2.06544 R4 2.06076 -0.00000 -0.00001 -0.00000 -0.00001 2.06074 R5 2.88639 0.00020 0.00007 0.00053 0.00061 2.88699 R6 2.89851 0.00001 0.00004 -0.00021 -0.00017 2.89834 R7 2.07701 -0.00007 -0.00002 -0.00020 -0.00021 2.07680 R8 3.77294 -0.00003 -0.00002 -0.00008 -0.00009 3.77285 R9 2.05338 -0.00003 -0.00000 -0.00007 -0.00008 2.05331 R10 2.05433 -0.00001 0.00000 -0.00007 -0.00007 2.05426 R11 2.06409 0.00001 0.00000 0.00001 0.00001 2.06410 R12 2.06539 -0.00004 0.00002 -0.00013 -0.00011 2.06528 R13 2.06528 0.00003 -0.00001 0.00011 0.00010 2.06538 A1 1.92138 -0.00001 -0.00005 0.00007 0.00002 1.92140 A2 1.95179 0.00001 0.00005 -0.00013 -0.00008 1.95171 A3 1.93581 0.00003 -0.00002 0.00040 0.00038 1.93619 A4 1.88339 -0.00001 0.00001 -0.00010 -0.00009 1.88329 A5 1.88777 -0.00001 0.00002 -0.00005 -0.00003 1.88774 A6 1.88158 -0.00002 -0.00000 -0.00021 -0.00022 1.88136 A7 1.99110 -0.00056 -0.00004 -0.00099 -0.00103 1.99008 A8 1.93344 0.00141 0.00062 -0.00026 0.00036 1.93379 A9 1.88880 -0.00107 -0.00053 -0.00038 -0.00091 1.88788 A10 1.94641 0.00009 -0.00023 0.00151 0.00128 1.94769 A11 1.81237 0.00004 0.00006 0.00061 0.00067 1.81303 A12 1.88401 -0.00005 0.00006 -0.00049 -0.00043 1.88358 A13 2.00840 0.00001 0.00011 -0.00013 -0.00002 2.00838 A14 1.95932 -0.00065 -0.00041 0.00093 0.00052 1.95984 A15 1.94902 0.00075 0.00037 -0.00023 0.00014 1.94916 A16 1.82832 -0.00139 -0.00060 -0.00101 -0.00162 1.82671 A17 1.79550 0.00135 0.00060 0.00041 0.00100 1.79650 A18 1.91253 -0.00004 -0.00003 -0.00007 -0.00009 1.91244 A19 1.93404 -0.00002 0.00004 -0.00037 -0.00033 1.93371 A20 1.93293 0.00001 -0.00004 0.00034 0.00030 1.93323 A21 1.94637 0.00002 0.00001 0.00005 0.00006 1.94643 A22 1.88111 0.00002 -0.00002 0.00025 0.00023 1.88134 A23 1.88247 -0.00001 0.00000 -0.00023 -0.00023 1.88224 A24 1.88454 -0.00001 0.00001 -0.00004 -0.00003 1.88451 D1 -2.99021 0.00061 0.00037 0.00141 0.00179 -2.98842 D2 1.07950 -0.00025 0.00020 0.00037 0.00057 1.08007 D3 -0.98267 -0.00035 0.00008 0.00135 0.00143 -0.98124 D4 -0.89671 0.00060 0.00038 0.00125 0.00163 -0.89508 D5 -3.11019 -0.00025 0.00020 0.00021 0.00041 -3.10978 D6 1.11082 -0.00035 0.00008 0.00119 0.00128 1.11210 D7 1.20431 0.00060 0.00040 0.00117 0.00157 1.20587 D8 -1.00917 -0.00025 0.00022 0.00013 0.00035 -1.00882 D9 -3.07134 -0.00035 0.00010 0.00111 0.00121 -3.07013 D10 -0.81682 -0.00364 0.00000 0.00000 0.00000 -0.81682 D11 -2.90584 -0.00131 0.00105 0.00072 0.00177 -2.90408 D12 1.22143 -0.00134 0.00110 0.00028 0.00139 1.22282 D13 1.38991 -0.00210 0.00063 0.00011 0.00074 1.39064 D14 -0.69912 0.00024 0.00167 0.00083 0.00250 -0.69662 D15 -2.85503 0.00020 0.00173 0.00039 0.00213 -2.85291 D16 -2.86881 -0.00209 0.00062 0.00058 0.00121 -2.86760 D17 1.32535 0.00024 0.00167 0.00130 0.00297 1.32832 D18 -0.83056 0.00020 0.00173 0.00087 0.00260 -0.82797 D19 -0.96818 0.00032 0.00043 0.00019 0.00062 -0.96755 D20 1.11854 0.00033 0.00040 0.00049 0.00089 1.11943 D21 -3.06547 0.00033 0.00039 0.00070 0.00109 -3.06438 D22 3.07706 -0.00014 0.00016 0.00052 0.00068 3.07775 D23 -1.11941 -0.00013 0.00014 0.00082 0.00095 -1.11845 D24 0.97977 -0.00012 0.00012 0.00103 0.00116 0.98092 D25 1.09691 -0.00021 0.00018 -0.00072 -0.00054 1.09637 D26 -3.09956 -0.00019 0.00015 -0.00042 -0.00027 -3.09983 D27 -1.00039 -0.00019 0.00014 -0.00021 -0.00007 -1.00046 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.004022 0.001800 NO RMS Displacement 0.001303 0.001200 NO Predicted change in Energy=-8.731419D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063708 -1.069065 0.129130 2 6 0 0.128438 0.063891 1.140754 3 6 0 1.545738 0.162407 1.702467 4 35 0 2.341178 -1.568561 2.300014 5 6 0 -0.917399 -0.021621 2.259348 6 1 0 -1.044509 -0.986734 -0.344555 7 1 0 0.693271 -1.042945 -0.658853 8 1 0 -0.002801 -2.042127 0.617627 9 1 0 -1.928247 -0.026452 1.845548 10 1 0 -0.789783 -0.938769 2.839852 11 1 0 -0.840527 0.825434 2.945738 12 1 0 -0.014383 1.019206 0.616576 13 1 0 1.598879 0.805772 2.576469 14 1 0 2.251962 0.508471 0.952000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530978 0.000000 3 C 2.565585 1.527732 0.000000 4 Br 3.278064 2.984124 1.996506 0.000000 5 C 2.522649 1.533734 2.532000 3.607353 0.000000 6 H 1.092304 2.164662 3.495741 4.335336 2.779912 7 H 1.092985 2.186940 2.784853 3.427354 3.486152 8 H 1.090499 2.173981 2.904276 2.923855 2.759381 9 H 2.740372 2.175971 3.482056 4.562086 1.092277 10 H 2.809302 2.176094 2.821505 3.238978 1.092899 11 H 3.482220 2.185591 2.771207 4.033784 1.092951 12 H 2.144974 1.098994 2.085003 3.883189 2.144169 13 H 3.502667 2.184916 1.086565 2.502976 2.667733 14 H 2.920285 2.177759 1.087066 2.477733 3.469150 6 7 8 9 10 6 H 0.000000 7 H 1.766868 0.000000 8 H 1.767711 1.764165 0.000000 9 H 2.549448 3.765321 3.045993 0.000000 10 H 3.194939 3.801478 2.602888 1.765520 0.000000 11 H 3.761860 4.340098 3.787452 1.766144 1.768106 12 H 2.451271 2.525858 3.061354 2.503328 3.062330 13 H 4.328159 3.834734 3.809589 3.696953 2.969596 14 H 3.844921 2.726033 3.420718 4.307983 3.861437 11 12 13 14 11 H 0.000000 12 H 2.478922 0.000000 13 H 2.467275 2.547419 0.000000 14 H 3.693094 2.347270 1.775895 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7035720 1.6039023 1.4896986 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 333.5920632565 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.97D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000878 0.000582 -0.000004 Rot= 1.000000 -0.000175 -0.000258 -0.000044 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04812452 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000923996 0.002270157 -0.002705394 2 6 -0.001886085 -0.002955396 0.005249304 3 6 0.002012355 0.000274871 -0.005132155 4 35 -0.001050617 0.000415549 0.002586922 5 6 0.000003080 -0.000000994 -0.000004795 6 1 -0.000002052 -0.000004060 -0.000002013 7 1 -0.000001628 -0.000001960 -0.000002289 8 1 -0.000000734 -0.000003590 0.000003319 9 1 0.000002066 0.000005320 -0.000001410 10 1 -0.000001586 0.000004612 -0.000002504 11 1 0.000001539 0.000004300 0.000001925 12 1 -0.000010068 -0.000007259 0.000007907 13 1 0.000003662 0.000000931 0.000000635 14 1 0.000006073 -0.000002481 0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.005249304 RMS 0.001476858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003562195 RMS 0.000732878 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 88 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.03D-07 DEPred=-8.73D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 7.88D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00228 0.00292 0.01607 0.03740 0.04142 Eigenvalues --- 0.04338 0.04467 0.04601 0.04657 0.04815 Eigenvalues --- 0.04897 0.10951 0.12051 0.12310 0.12431 Eigenvalues --- 0.12679 0.14382 0.14637 0.14936 0.16614 Eigenvalues --- 0.17854 0.18282 0.21923 0.27854 0.28460 Eigenvalues --- 0.30647 0.33180 0.33288 0.33604 0.33795 Eigenvalues --- 0.34016 0.34208 0.34233 0.34707 0.35198 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.05481287D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92885 0.07115 Iteration 1 RMS(Cart)= 0.00026510 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89313 -0.00000 0.00000 -0.00001 -0.00001 2.89312 R2 2.06416 0.00000 -0.00000 0.00001 0.00001 2.06416 R3 2.06544 0.00000 -0.00000 0.00001 0.00000 2.06545 R4 2.06074 0.00000 0.00000 0.00001 0.00001 2.06075 R5 2.88699 0.00001 -0.00004 0.00007 0.00003 2.88702 R6 2.89834 -0.00001 0.00001 -0.00003 -0.00002 2.89831 R7 2.07680 -0.00001 0.00002 -0.00004 -0.00003 2.07677 R8 3.77285 -0.00000 0.00001 -0.00003 -0.00002 3.77283 R9 2.05331 0.00000 0.00001 0.00000 0.00001 2.05332 R10 2.05426 0.00000 0.00000 -0.00000 0.00000 2.05426 R11 2.06410 -0.00000 -0.00000 -0.00000 -0.00000 2.06410 R12 2.06528 -0.00000 0.00001 -0.00002 -0.00001 2.06527 R13 2.06538 0.00000 -0.00001 0.00002 0.00001 2.06539 A1 1.92140 0.00001 -0.00000 0.00005 0.00005 1.92145 A2 1.95171 0.00000 0.00001 0.00000 0.00001 1.95172 A3 1.93619 -0.00000 -0.00003 0.00001 -0.00002 1.93617 A4 1.88329 -0.00000 0.00001 -0.00003 -0.00002 1.88327 A5 1.88774 -0.00000 0.00000 -0.00002 -0.00002 1.88773 A6 1.88136 -0.00000 0.00002 -0.00002 -0.00000 1.88136 A7 1.99008 -0.00039 0.00007 -0.00016 -0.00009 1.98999 A8 1.93379 0.00137 -0.00003 0.00006 0.00004 1.93383 A9 1.88788 -0.00107 0.00007 -0.00002 0.00004 1.88793 A10 1.94769 -0.00007 -0.00009 0.00014 0.00005 1.94774 A11 1.81303 -0.00000 -0.00005 0.00011 0.00006 1.81309 A12 1.88358 0.00002 0.00003 -0.00013 -0.00010 1.88348 A13 2.00838 0.00000 0.00000 0.00006 0.00006 2.00844 A14 1.95984 -0.00073 -0.00004 0.00005 0.00001 1.95985 A15 1.94916 0.00074 -0.00001 0.00003 0.00002 1.94918 A16 1.82671 -0.00127 0.00012 -0.00016 -0.00004 1.82667 A17 1.79650 0.00130 -0.00007 0.00003 -0.00004 1.79646 A18 1.91244 0.00000 0.00001 -0.00003 -0.00002 1.91242 A19 1.93371 -0.00000 0.00002 -0.00007 -0.00004 1.93367 A20 1.93323 0.00000 -0.00002 0.00006 0.00004 1.93327 A21 1.94643 0.00000 -0.00000 -0.00000 -0.00001 1.94642 A22 1.88134 0.00000 -0.00002 0.00003 0.00002 1.88136 A23 1.88224 0.00000 0.00002 -0.00003 -0.00001 1.88223 A24 1.88451 0.00000 0.00000 0.00000 0.00000 1.88452 D1 -2.98842 0.00055 -0.00013 -0.00008 -0.00021 -2.98863 D2 1.08007 -0.00020 -0.00004 -0.00020 -0.00024 1.07983 D3 -0.98124 -0.00036 -0.00010 -0.00006 -0.00016 -0.98140 D4 -0.89508 0.00055 -0.00012 -0.00008 -0.00020 -0.89528 D5 -3.10978 -0.00020 -0.00003 -0.00020 -0.00023 -3.11001 D6 1.11210 -0.00036 -0.00009 -0.00006 -0.00015 1.11195 D7 1.20587 0.00055 -0.00011 -0.00010 -0.00021 1.20567 D8 -1.00882 -0.00020 -0.00002 -0.00021 -0.00024 -1.00906 D9 -3.07013 -0.00036 -0.00009 -0.00007 -0.00016 -3.07028 D10 -0.81682 -0.00356 -0.00000 0.00000 -0.00000 -0.81682 D11 -2.90408 -0.00132 -0.00013 0.00012 -0.00000 -2.90408 D12 1.22282 -0.00133 -0.00010 0.00010 0.00001 1.22282 D13 1.39064 -0.00206 -0.00005 0.00007 0.00002 1.39066 D14 -0.69662 0.00019 -0.00018 0.00019 0.00002 -0.69660 D15 -2.85291 0.00017 -0.00015 0.00018 0.00003 -2.85288 D16 -2.86760 -0.00207 -0.00009 0.00004 -0.00005 -2.86764 D17 1.32832 0.00018 -0.00021 0.00016 -0.00005 1.32828 D18 -0.82797 0.00016 -0.00018 0.00015 -0.00004 -0.82801 D19 -0.96755 0.00034 -0.00004 -0.00058 -0.00063 -0.96818 D20 1.11943 0.00034 -0.00006 -0.00055 -0.00061 1.11882 D21 -3.06438 0.00034 -0.00008 -0.00051 -0.00058 -3.06497 D22 3.07775 -0.00019 -0.00005 -0.00053 -0.00058 3.07717 D23 -1.11845 -0.00019 -0.00007 -0.00050 -0.00056 -1.11902 D24 0.98092 -0.00019 -0.00008 -0.00045 -0.00054 0.98039 D25 1.09637 -0.00016 0.00004 -0.00066 -0.00062 1.09575 D26 -3.09983 -0.00016 0.00002 -0.00062 -0.00060 -3.10044 D27 -1.00046 -0.00016 0.00000 -0.00058 -0.00057 -1.00103 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001178 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-1.253337D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.531 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0923 -DE/DX = 0.0 ! ! R3 R(1,7) 1.093 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0905 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5277 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5337 -DE/DX = 0.0 ! ! R7 R(2,12) 1.099 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9965 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0866 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0871 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0923 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0929 -DE/DX = 0.0 ! ! R13 R(5,11) 1.093 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.088 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.825 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.9357 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.9048 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.1597 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.794 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.023 -DE/DX = -0.0004 ! ! A8 A(1,2,5) 110.7982 -DE/DX = 0.0014 ! ! A9 A(1,2,12) 108.1678 -DE/DX = -0.0011 ! ! A10 A(3,2,5) 111.5946 -DE/DX = -0.0001 ! ! A11 A(3,2,12) 103.8792 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.9213 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.0717 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.2906 -DE/DX = -0.0007 ! ! A15 A(2,3,14) 111.6786 -DE/DX = 0.0007 ! ! A16 A(4,3,13) 104.6626 -DE/DX = -0.0013 ! ! A17 A(4,3,14) 102.9319 -DE/DX = 0.0013 ! ! A18 A(13,3,14) 109.5748 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.7936 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.7661 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.522 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.7929 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.8447 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9746 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -171.2239 -DE/DX = 0.0006 ! ! D2 D(6,1,2,5) 61.8833 -DE/DX = -0.0002 ! ! D3 D(6,1,2,12) -56.2208 -DE/DX = -0.0004 ! ! D4 D(7,1,2,3) -51.2844 -DE/DX = 0.0006 ! ! D5 D(7,1,2,5) -178.1773 -DE/DX = -0.0002 ! ! D6 D(7,1,2,12) 63.7187 -DE/DX = -0.0004 ! ! D7 D(8,1,2,3) 69.0915 -DE/DX = 0.0006 ! ! D8 D(8,1,2,5) -57.8013 -DE/DX = -0.0002 ! ! D9 D(8,1,2,12) -175.9054 -DE/DX = -0.0004 ! ! D10 D(1,2,3,4) -46.8002 -DE/DX = -0.0036 ! ! D11 D(1,2,3,13) -166.3915 -DE/DX = -0.0013 ! ! D12 D(1,2,3,14) 70.0622 -DE/DX = -0.0013 ! ! D13 D(5,2,3,4) 79.6781 -DE/DX = -0.0021 ! ! D14 D(5,2,3,13) -39.9132 -DE/DX = 0.0002 ! ! D15 D(5,2,3,14) -163.4596 -DE/DX = 0.0002 ! ! D16 D(12,2,3,4) -164.3013 -DE/DX = -0.0021 ! ! D17 D(12,2,3,13) 76.1074 -DE/DX = 0.0002 ! ! D18 D(12,2,3,14) -47.439 -DE/DX = 0.0002 ! ! D19 D(1,2,5,9) -55.4368 -DE/DX = 0.0003 ! ! D20 D(1,2,5,10) 64.1386 -DE/DX = 0.0003 ! ! D21 D(1,2,5,11) -175.5762 -DE/DX = 0.0003 ! ! D22 D(3,2,5,9) 176.3421 -DE/DX = -0.0002 ! ! D23 D(3,2,5,10) -64.0826 -DE/DX = -0.0002 ! ! D24 D(3,2,5,11) 56.2027 -DE/DX = -0.0002 ! ! D25 D(12,2,5,9) 62.8172 -DE/DX = -0.0002 ! ! D26 D(12,2,5,10) -177.6075 -DE/DX = -0.0002 ! ! D27 D(12,2,5,11) -57.3222 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00777988 RMS(Int)= 0.00623817 Iteration 2 RMS(Cart)= 0.00007426 RMS(Int)= 0.00623797 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00623797 Iteration 1 RMS(Cart)= 0.00490461 RMS(Int)= 0.00393420 Iteration 2 RMS(Cart)= 0.00309241 RMS(Int)= 0.00436828 Iteration 3 RMS(Cart)= 0.00194971 RMS(Int)= 0.00500623 Iteration 4 RMS(Cart)= 0.00122922 RMS(Int)= 0.00550525 Iteration 5 RMS(Cart)= 0.00077496 RMS(Int)= 0.00584818 Iteration 6 RMS(Cart)= 0.00048857 RMS(Int)= 0.00607363 Iteration 7 RMS(Cart)= 0.00030802 RMS(Int)= 0.00621902 Iteration 8 RMS(Cart)= 0.00019418 RMS(Int)= 0.00631188 Iteration 9 RMS(Cart)= 0.00012242 RMS(Int)= 0.00637087 Iteration 10 RMS(Cart)= 0.00007718 RMS(Int)= 0.00640823 Iteration 11 RMS(Cart)= 0.00004866 RMS(Int)= 0.00643186 Iteration 12 RMS(Cart)= 0.00003067 RMS(Int)= 0.00644678 Iteration 13 RMS(Cart)= 0.00001934 RMS(Int)= 0.00645620 Iteration 14 RMS(Cart)= 0.00001219 RMS(Int)= 0.00646214 Iteration 15 RMS(Cart)= 0.00000769 RMS(Int)= 0.00646589 Iteration 16 RMS(Cart)= 0.00000485 RMS(Int)= 0.00646825 Iteration 17 RMS(Cart)= 0.00000305 RMS(Int)= 0.00646974 Iteration 18 RMS(Cart)= 0.00000193 RMS(Int)= 0.00647068 Iteration 19 RMS(Cart)= 0.00000121 RMS(Int)= 0.00647127 Iteration 20 RMS(Cart)= 0.00000077 RMS(Int)= 0.00647164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066853 -1.072562 0.144011 2 6 0 0.134932 0.073010 1.139434 3 6 0 1.547228 0.167828 1.714288 4 35 0 2.363968 -1.574839 2.245776 5 6 0 -0.922070 -0.021460 2.246752 6 1 0 -1.047475 -0.989467 -0.329920 7 1 0 0.689511 -1.063302 -0.644959 8 1 0 -0.012854 -2.039103 0.646112 9 1 0 -1.928608 -0.026292 1.822564 10 1 0 -0.798191 -0.941625 2.823267 11 1 0 -0.854299 0.821818 2.938747 12 1 0 -0.003818 1.032102 0.621116 13 1 0 1.606716 0.804840 2.592535 14 1 0 2.249923 0.517956 0.962391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530986 0.000000 3 C 2.570912 1.527753 0.000000 4 Br 3.252474 2.984628 1.996605 0.000000 5 C 2.501546 1.533732 2.533137 3.634699 0.000000 6 H 1.092308 2.164704 3.500086 4.314489 2.755359 7 H 1.092999 2.186966 2.795962 3.379619 3.470537 8 H 1.090515 2.173989 2.906097 2.902370 2.731228 9 H 2.716313 2.175942 3.482936 4.582937 1.092281 10 H 2.780362 2.176120 2.821650 3.276233 1.092895 11 H 3.466885 2.185593 2.773866 4.072028 1.092962 12 H 2.158984 1.098983 2.085123 3.878411 2.143799 13 H 3.510091 2.193907 1.086573 2.521218 2.682741 14 H 2.926934 2.168527 1.087069 2.457616 3.464404 6 7 8 9 10 6 H 0.000000 7 H 1.766868 0.000000 8 H 1.767715 1.764191 0.000000 9 H 2.517397 3.744143 3.017542 0.000000 10 H 3.163388 3.775799 2.561487 1.765527 0.000000 11 H 3.741958 4.333587 3.761525 1.766152 1.768110 12 H 2.465853 2.544478 3.071321 2.503696 3.062041 13 H 4.336475 3.848713 3.807832 3.712433 2.981099 14 H 3.849055 2.742050 3.429102 4.300724 3.858009 11 12 13 14 11 H 0.000000 12 H 2.477690 0.000000 13 H 2.485306 2.555771 0.000000 14 H 3.692493 2.336699 1.775778 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7675279 1.6000188 1.4873962 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 333.7238899443 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.80D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.021304 0.021975 -0.005669 Rot= 0.999972 -0.004850 -0.005591 -0.001383 Ang= -0.86 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) = -2732.04727967 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002662785 0.003613773 -0.004979388 2 6 -0.004618855 -0.004848467 0.008283721 3 6 0.003966420 -0.000710531 -0.009547136 4 35 -0.001357390 0.000525665 0.004527786 5 6 0.000154058 0.001738347 0.001453059 6 1 0.000065346 0.000203192 0.000048229 7 1 -0.000081501 -0.000368684 -0.000264828 8 1 0.000026886 0.000388976 0.000087966 9 1 0.000053847 0.000037352 0.000032240 10 1 0.000084296 0.000000705 -0.000015988 11 1 -0.000232261 0.000014657 0.000293325 12 1 -0.000200551 -0.000964881 -0.001012926 13 1 -0.000453200 -0.001177590 0.000678331 14 1 -0.000069879 0.001547487 0.000415607 ------------------------------------------------------------------- Cartesian Forces: Max 0.009547136 RMS 0.002676006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006365890 RMS 0.001426434 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 89 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00228 0.00292 0.01604 0.03748 0.04140 Eigenvalues --- 0.04338 0.04468 0.04601 0.04656 0.04814 Eigenvalues --- 0.04891 0.10959 0.12052 0.12315 0.12435 Eigenvalues --- 0.12683 0.14384 0.14628 0.14940 0.16605 Eigenvalues --- 0.17842 0.18278 0.21932 0.27851 0.28452 Eigenvalues --- 0.30636 0.33180 0.33289 0.33605 0.33796 Eigenvalues --- 0.34016 0.34207 0.34234 0.34707 0.35200 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.86521306D-04 EMin= 2.27639865D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01909223 RMS(Int)= 0.00031146 Iteration 2 RMS(Cart)= 0.00030910 RMS(Int)= 0.00005220 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005220 Iteration 1 RMS(Cart)= 0.00000413 RMS(Int)= 0.00000332 Iteration 2 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000368 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000422 Iteration 4 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000464 Iteration 5 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89314 0.00010 0.00000 0.00001 0.00001 2.89315 R2 2.06416 -0.00006 0.00000 0.00011 0.00011 2.06428 R3 2.06547 0.00013 0.00000 -0.00021 -0.00021 2.06526 R4 2.06078 -0.00030 0.00000 -0.00023 -0.00023 2.06054 R5 2.88703 0.00046 0.00000 0.00324 0.00324 2.89028 R6 2.89833 0.00112 0.00000 0.00092 0.00092 2.89925 R7 2.07678 -0.00034 0.00000 -0.00093 -0.00093 2.07584 R8 3.77304 0.00019 0.00000 -0.00074 -0.00074 3.77230 R9 2.05333 -0.00017 0.00000 -0.00008 -0.00008 2.05325 R10 2.05426 0.00017 0.00000 -0.00003 -0.00003 2.05423 R11 2.06411 -0.00006 0.00000 0.00001 0.00001 2.06413 R12 2.06527 0.00000 0.00000 0.00031 0.00031 2.06558 R13 2.06540 0.00018 0.00000 0.00003 0.00003 2.06543 A1 1.92144 -0.00032 0.00000 -0.00109 -0.00109 1.92035 A2 1.95173 0.00077 0.00000 0.00151 0.00151 1.95323 A3 1.93618 -0.00045 0.00000 -0.00049 -0.00049 1.93569 A4 1.88327 -0.00017 0.00000 -0.00003 -0.00003 1.88324 A5 1.88772 0.00028 0.00000 0.00031 0.00031 1.88803 A6 1.88136 -0.00011 0.00000 -0.00021 -0.00021 1.88115 A7 1.99646 -0.00109 0.00000 -0.00248 -0.00252 1.99394 A8 1.90975 0.00425 0.00000 0.02004 0.02006 1.92981 A9 1.90681 -0.00251 0.00000 -0.01687 -0.01687 1.88993 A10 1.94900 -0.00157 0.00000 -0.00567 -0.00571 1.94329 A11 1.81317 0.00089 0.00000 0.00299 0.00294 1.81611 A12 1.88310 -0.00025 0.00000 0.00034 0.00042 1.88352 A13 2.00881 0.00119 0.00000 0.00489 0.00470 2.01352 A14 1.97265 -0.00198 0.00000 -0.01223 -0.01226 1.96039 A15 1.93616 0.00151 0.00000 0.01194 0.01183 1.94800 A16 1.84849 -0.00271 0.00000 -0.02044 -0.02054 1.82795 A17 1.77299 0.00220 0.00000 0.01920 0.01896 1.79195 A18 1.91224 0.00005 0.00000 -0.00151 -0.00145 1.91079 A19 1.93367 -0.00005 0.00000 0.00070 0.00070 1.93437 A20 1.93328 -0.00020 0.00000 -0.00041 -0.00041 1.93286 A21 1.94642 0.00050 0.00000 0.00015 0.00015 1.94657 A22 1.88135 0.00007 0.00000 -0.00039 -0.00039 1.88096 A23 1.88224 -0.00019 0.00000 -0.00017 -0.00017 1.88207 A24 1.88451 -0.00015 0.00000 0.00009 0.00009 1.88460 D1 -2.99849 0.00054 0.00000 0.00926 0.00925 -2.98924 D2 1.08318 0.00001 0.00000 0.00236 0.00231 1.08548 D3 -0.97489 -0.00069 0.00000 0.00014 0.00020 -0.97469 D4 -0.90514 0.00062 0.00000 0.00947 0.00946 -0.89569 D5 -3.10666 0.00008 0.00000 0.00256 0.00251 -3.10415 D6 1.11845 -0.00062 0.00000 0.00034 0.00041 1.11886 D7 1.19581 0.00069 0.00000 0.00989 0.00988 1.20569 D8 -1.00571 0.00016 0.00000 0.00298 0.00293 -1.00277 D9 -3.06378 -0.00054 0.00000 0.00076 0.00083 -3.06295 D10 -0.75399 -0.00637 0.00000 0.00000 0.00000 -0.75399 D11 -2.88099 -0.00201 0.00000 0.03388 0.03385 -2.84714 D12 1.24650 -0.00176 0.00000 0.03580 0.03589 1.28239 D13 1.42694 -0.00277 0.00000 0.02055 0.02051 1.44746 D14 -0.70005 0.00159 0.00000 0.05442 0.05436 -0.64570 D15 -2.85575 0.00183 0.00000 0.05635 0.05640 -2.79935 D16 -2.83117 -0.00330 0.00000 0.01996 0.01997 -2.81120 D17 1.32501 0.00105 0.00000 0.05384 0.05382 1.37883 D18 -0.83069 0.00130 0.00000 0.05577 0.05586 -0.77483 D19 -0.97430 0.00053 0.00000 0.00764 0.00762 -0.96668 D20 1.11270 0.00045 0.00000 0.00733 0.00732 1.12002 D21 -3.07109 0.00046 0.00000 0.00727 0.00726 -3.06383 D22 3.08050 -0.00015 0.00000 -0.00035 -0.00036 3.08013 D23 -1.11569 -0.00022 0.00000 -0.00066 -0.00067 -1.11636 D24 0.98371 -0.00021 0.00000 -0.00072 -0.00073 0.98298 D25 1.09854 -0.00025 0.00000 -0.00115 -0.00112 1.09741 D26 -3.09765 -0.00032 0.00000 -0.00146 -0.00143 -3.09908 D27 -0.99825 -0.00031 0.00000 -0.00152 -0.00149 -0.99974 Item Value Threshold Converged? Maximum Force 0.001815 0.000450 NO RMS Force 0.000571 0.000300 NO Maximum Displacement 0.067488 0.001800 NO RMS Displacement 0.019095 0.001200 NO Predicted change in Energy=-1.963321D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065485 -1.078170 0.136747 2 6 0 0.130187 0.063908 1.137397 3 6 0 1.545013 0.161628 1.710101 4 35 0 2.377834 -1.575590 2.232936 5 6 0 -0.919947 -0.011338 2.253366 6 1 0 -1.043481 -0.992438 -0.342256 7 1 0 0.695039 -1.067593 -0.648044 8 1 0 -0.015078 -2.046095 0.636283 9 1 0 -1.929652 -0.018207 1.836782 10 1 0 -0.795396 -0.924362 2.841284 11 1 0 -0.844237 0.840868 2.933520 12 1 0 -0.008856 1.015254 0.606089 13 1 0 1.584884 0.769126 2.610049 14 1 0 2.247284 0.551915 0.977862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530991 0.000000 3 C 2.570262 1.529468 0.000000 4 Br 3.257490 2.989996 1.996215 0.000000 5 C 2.519586 1.534220 2.530036 3.650022 0.000000 6 H 1.092369 2.163963 3.499191 4.321698 2.777601 7 H 1.092889 2.187957 2.791826 3.374894 3.484543 8 H 1.090392 2.173552 2.908782 2.914911 2.752087 9 H 2.736560 2.176883 3.481621 4.597479 1.092288 10 H 2.805522 2.176376 2.817173 3.295993 1.093058 11 H 3.480101 2.186144 2.768869 4.088010 1.092976 12 H 2.146139 1.098490 2.088547 3.880128 2.144177 13 H 3.500492 2.186819 1.086531 2.503733 2.647740 14 H 2.951872 2.178463 1.087052 2.473567 3.460566 6 7 8 9 10 6 H 0.000000 7 H 1.766807 0.000000 8 H 1.767864 1.763867 0.000000 9 H 2.546101 3.763585 3.036300 0.000000 10 H 3.193917 3.797016 2.594072 1.765412 0.000000 11 H 3.759178 4.340415 3.781449 1.766061 1.768313 12 H 2.449619 2.531121 3.061504 2.504416 3.062165 13 H 4.327530 3.844546 3.792242 3.683721 2.930376 14 H 3.867411 2.770531 3.461880 4.302276 3.861300 11 12 13 14 11 H 0.000000 12 H 2.478953 0.000000 13 H 2.451614 2.572244 0.000000 14 H 3.669550 2.333038 1.774821 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7598019 1.5951694 1.4778378 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 333.3062803187 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.91D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.004024 -0.003708 -0.001904 Rot= 0.999997 -0.000356 -0.002056 -0.000806 Ang= -0.26 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04747645 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001025729 0.002535537 -0.003137198 2 6 -0.002230244 -0.003530773 0.006180416 3 6 0.002512990 0.000710063 -0.005951811 4 35 -0.001269533 0.000282261 0.002982240 5 6 -0.000033390 0.000022298 0.000011356 6 1 0.000006521 0.000015920 0.000015984 7 1 0.000005003 0.000007215 0.000014582 8 1 -0.000001614 0.000010212 -0.000016771 9 1 -0.000014187 -0.000014434 0.000001532 10 1 0.000014327 -0.000001513 0.000011005 11 1 -0.000014791 -0.000011086 -0.000018376 12 1 0.000053640 0.000000519 -0.000091119 13 1 -0.000017576 -0.000069059 -0.000005079 14 1 -0.000036874 0.000042840 0.000003239 ------------------------------------------------------------------- Cartesian Forces: Max 0.006180416 RMS 0.001730767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004089687 RMS 0.000841114 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 89 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.97D-04 DEPred=-1.96D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 1.0163D+00 3.9934D-01 Trust test= 1.00D+00 RLast= 1.33D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00292 0.01572 0.03736 0.04141 Eigenvalues --- 0.04348 0.04468 0.04600 0.04657 0.04817 Eigenvalues --- 0.04899 0.10951 0.12052 0.12360 0.12430 Eigenvalues --- 0.12694 0.14388 0.14638 0.14938 0.16658 Eigenvalues --- 0.17859 0.18292 0.22012 0.27861 0.28445 Eigenvalues --- 0.30638 0.33187 0.33287 0.33603 0.33796 Eigenvalues --- 0.34016 0.34204 0.34233 0.34711 0.35196 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.42599575D-07 EMin= 2.27361673D-03 Quartic linear search produced a step of 0.02376. Iteration 1 RMS(Cart)= 0.00183997 RMS(Int)= 0.00000315 Iteration 2 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89315 -0.00001 0.00000 0.00010 0.00010 2.89325 R2 2.06428 -0.00001 0.00000 -0.00004 -0.00004 2.06424 R3 2.06526 -0.00001 -0.00000 -0.00001 -0.00002 2.06524 R4 2.06054 -0.00002 -0.00001 -0.00004 -0.00005 2.06050 R5 2.89028 0.00005 0.00008 0.00013 0.00021 2.89049 R6 2.89925 0.00004 0.00002 -0.00007 -0.00005 2.89920 R7 2.07584 0.00004 -0.00002 0.00017 0.00015 2.07599 R8 3.77230 0.00001 -0.00002 0.00008 0.00006 3.77236 R9 2.05325 -0.00004 -0.00000 -0.00014 -0.00015 2.05310 R10 2.05423 -0.00001 -0.00000 -0.00004 -0.00004 2.05419 R11 2.06413 0.00001 0.00000 0.00003 0.00003 2.06415 R12 2.06558 0.00001 0.00001 0.00003 0.00003 2.06561 R13 2.06543 -0.00002 0.00000 -0.00006 -0.00006 2.06537 A1 1.92035 -0.00003 -0.00003 -0.00028 -0.00031 1.92005 A2 1.95323 -0.00002 0.00004 -0.00029 -0.00026 1.95298 A3 1.93569 0.00003 -0.00001 0.00044 0.00043 1.93612 A4 1.88324 0.00002 -0.00000 0.00008 0.00008 1.88332 A5 1.88803 0.00001 0.00001 0.00007 0.00008 1.88811 A6 1.88115 -0.00000 -0.00000 -0.00001 -0.00002 1.88113 A7 1.99394 -0.00038 -0.00006 0.00060 0.00054 1.99447 A8 1.92981 0.00151 0.00048 -0.00040 0.00008 1.92988 A9 1.88993 -0.00125 -0.00040 -0.00077 -0.00117 1.88876 A10 1.94329 -0.00006 -0.00014 0.00051 0.00037 1.94366 A11 1.81611 -0.00004 0.00007 -0.00049 -0.00042 1.81569 A12 1.88352 0.00007 0.00001 0.00052 0.00053 1.88405 A13 2.01352 -0.00013 0.00011 -0.00083 -0.00073 2.01279 A14 1.96039 -0.00083 -0.00029 0.00003 -0.00027 1.96012 A15 1.94800 0.00084 0.00028 -0.00001 0.00027 1.94827 A16 1.82795 -0.00140 -0.00049 -0.00004 -0.00053 1.82742 A17 1.79195 0.00158 0.00045 0.00056 0.00100 1.79295 A18 1.91079 0.00002 -0.00003 0.00037 0.00033 1.91112 A19 1.93437 0.00001 0.00002 -0.00000 0.00001 1.93439 A20 1.93286 -0.00001 -0.00001 -0.00013 -0.00014 1.93273 A21 1.94657 0.00001 0.00000 0.00013 0.00013 1.94670 A22 1.88096 -0.00000 -0.00001 -0.00002 -0.00003 1.88093 A23 1.88207 -0.00001 -0.00000 -0.00002 -0.00002 1.88205 A24 1.88460 -0.00000 0.00000 0.00004 0.00004 1.88464 D1 -2.98924 0.00066 0.00022 0.00169 0.00191 -2.98733 D2 1.08548 -0.00022 0.00005 0.00086 0.00092 1.08640 D3 -0.97469 -0.00042 0.00000 0.00093 0.00094 -0.97376 D4 -0.89569 0.00065 0.00022 0.00142 0.00164 -0.89404 D5 -3.10415 -0.00023 0.00006 0.00059 0.00065 -3.10350 D6 1.11886 -0.00043 0.00001 0.00065 0.00066 1.11952 D7 1.20569 0.00066 0.00023 0.00151 0.00174 1.20743 D8 -1.00277 -0.00023 0.00007 0.00068 0.00075 -1.00202 D9 -3.06295 -0.00043 0.00002 0.00074 0.00077 -3.06218 D10 -0.75399 -0.00409 0.00000 0.00000 0.00000 -0.75398 D11 -2.84714 -0.00147 0.00080 0.00065 0.00145 -2.84569 D12 1.28239 -0.00152 0.00085 0.00015 0.00101 1.28340 D13 1.44746 -0.00238 0.00049 0.00036 0.00085 1.44831 D14 -0.64570 0.00024 0.00129 0.00101 0.00230 -0.64339 D15 -2.79935 0.00019 0.00134 0.00052 0.00186 -2.79749 D16 -2.81120 -0.00235 0.00047 0.00093 0.00141 -2.80979 D17 1.37883 0.00027 0.00128 0.00158 0.00286 1.38169 D18 -0.77483 0.00022 0.00133 0.00109 0.00242 -0.77241 D19 -0.96668 0.00043 0.00018 0.00433 0.00451 -0.96217 D20 1.12002 0.00043 0.00017 0.00422 0.00439 1.12440 D21 -3.06383 0.00043 0.00017 0.00426 0.00443 -3.05940 D22 3.08013 -0.00022 -0.00001 0.00345 0.00344 3.08358 D23 -1.11636 -0.00022 -0.00002 0.00334 0.00333 -1.11303 D24 0.98298 -0.00022 -0.00002 0.00339 0.00337 0.98635 D25 1.09741 -0.00018 -0.00003 0.00348 0.00345 1.10087 D26 -3.09908 -0.00018 -0.00003 0.00337 0.00334 -3.09574 D27 -0.99974 -0.00018 -0.00004 0.00342 0.00338 -0.99636 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.006864 0.001800 NO RMS Displacement 0.001840 0.001200 NO Predicted change in Energy=-5.497976D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065871 -1.078079 0.136654 2 6 0 0.130453 0.063564 1.137753 3 6 0 1.545502 0.161612 1.710149 4 35 0 2.377901 -1.576206 2.231778 5 6 0 -0.919830 -0.011237 2.253575 6 1 0 -1.043403 -0.990703 -0.342952 7 1 0 0.695268 -1.067922 -0.647535 8 1 0 -0.017032 -2.046378 0.635568 9 1 0 -1.929399 -0.021840 1.836700 10 1 0 -0.793105 -0.922408 2.843932 11 1 0 -0.846572 0.842940 2.931470 12 1 0 -0.008110 1.014611 0.605627 13 1 0 1.584864 0.767645 2.611014 14 1 0 2.247444 0.553307 0.978382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531043 0.000000 3 C 2.570845 1.529580 0.000000 4 Br 3.257254 2.989441 1.996246 0.000000 5 C 2.519673 1.534193 2.530425 3.650293 0.000000 6 H 1.092348 2.163771 3.499355 4.321732 2.777873 7 H 1.092881 2.187814 2.791653 3.373433 3.484475 8 H 1.090368 2.173889 2.910576 2.916274 2.752233 9 H 2.734691 2.176880 3.482040 4.596191 1.092303 10 H 2.807571 2.176268 2.815962 3.295067 1.093075 11 H 3.480058 2.186189 2.770893 4.091341 1.092944 12 H 2.145373 1.098567 2.088369 3.879401 2.144604 13 H 3.500583 2.186673 1.086454 2.503272 2.647246 14 H 2.953193 2.178738 1.087029 2.474439 3.460701 6 7 8 9 10 6 H 0.000000 7 H 1.766836 0.000000 8 H 1.767877 1.763831 0.000000 9 H 2.544517 3.762258 3.032923 0.000000 10 H 3.197428 3.798259 2.596626 1.765419 0.000000 11 H 3.758035 4.340270 3.782520 1.766035 1.768326 12 H 2.448044 2.530237 3.061148 2.506216 3.062396 13 H 4.327296 3.844325 3.793044 3.684140 2.926648 14 H 3.867759 2.771505 3.464640 4.302734 3.860434 11 12 13 14 11 H 0.000000 12 H 2.478313 0.000000 13 H 2.453618 2.572962 0.000000 14 H 3.670337 2.332224 1.774948 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7591329 1.5952548 1.4778799 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 333.3051390435 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.92D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000477 0.000525 -0.000002 Rot= 1.000000 -0.000125 -0.000121 0.000060 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) = -2732.04747697 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001091259 0.002527242 -0.003095953 2 6 -0.002205151 -0.003384550 0.005979819 3 6 0.002333391 0.000562519 -0.005862284 4 35 -0.001212416 0.000296999 0.002944410 5 6 -0.000003948 0.000006248 0.000005774 6 1 -0.000000409 0.000002340 0.000008096 7 1 -0.000001571 -0.000005291 0.000002063 8 1 0.000002704 -0.000000520 0.000007814 9 1 -0.000000036 -0.000001205 0.000004208 10 1 0.000002811 -0.000002356 0.000001771 11 1 0.000004490 -0.000002473 0.000000202 12 1 -0.000002093 0.000004165 -0.000003816 13 1 0.000001209 0.000003062 0.000004738 14 1 -0.000010240 -0.000006180 0.000003157 ------------------------------------------------------------------- Cartesian Forces: Max 0.005979819 RMS 0.001687451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004030158 RMS 0.000828486 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 89 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.18D-07 DEPred=-5.50D-07 R= 9.42D-01 Trust test= 9.42D-01 RLast= 1.32D-02 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00233 0.00290 0.01615 0.03739 0.04115 Eigenvalues --- 0.04370 0.04468 0.04600 0.04660 0.04812 Eigenvalues --- 0.04907 0.10961 0.12055 0.12374 0.12454 Eigenvalues --- 0.12765 0.14436 0.14595 0.14927 0.16704 Eigenvalues --- 0.17784 0.18322 0.21964 0.27848 0.28389 Eigenvalues --- 0.30671 0.33156 0.33267 0.33607 0.33801 Eigenvalues --- 0.34016 0.34201 0.34233 0.34671 0.35248 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.58443332D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93611 0.06389 Iteration 1 RMS(Cart)= 0.00018390 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89325 -0.00001 -0.00001 -0.00002 -0.00003 2.89322 R2 2.06424 -0.00000 0.00000 -0.00001 -0.00001 2.06423 R3 2.06524 -0.00000 0.00000 -0.00001 -0.00001 2.06524 R4 2.06050 0.00000 0.00000 0.00000 0.00001 2.06050 R5 2.89049 -0.00001 -0.00001 0.00004 0.00002 2.89051 R6 2.89920 0.00001 0.00000 0.00003 0.00003 2.89924 R7 2.07599 0.00001 -0.00001 0.00001 0.00000 2.07599 R8 3.77236 0.00001 -0.00000 0.00005 0.00004 3.77240 R9 2.05310 0.00001 0.00001 0.00001 0.00001 2.05312 R10 2.05419 -0.00001 0.00000 -0.00003 -0.00003 2.05416 R11 2.06415 -0.00000 -0.00000 -0.00000 -0.00000 2.06415 R12 2.06561 0.00000 -0.00000 0.00001 0.00001 2.06562 R13 2.06537 -0.00000 0.00000 -0.00001 -0.00001 2.06536 A1 1.92005 -0.00001 0.00002 -0.00005 -0.00003 1.92001 A2 1.95298 0.00001 0.00002 0.00004 0.00006 1.95303 A3 1.93612 -0.00001 -0.00003 -0.00006 -0.00009 1.93603 A4 1.88332 0.00000 -0.00001 0.00005 0.00004 1.88336 A5 1.88811 0.00001 -0.00000 0.00002 0.00002 1.88813 A6 1.88113 0.00000 0.00000 0.00000 0.00000 1.88114 A7 1.99447 -0.00043 -0.00003 -0.00008 -0.00012 1.99436 A8 1.92988 0.00156 -0.00000 0.00002 0.00001 1.92990 A9 1.88876 -0.00121 0.00007 0.00001 0.00009 1.88885 A10 1.94366 -0.00009 -0.00002 -0.00010 -0.00013 1.94353 A11 1.81569 0.00000 0.00003 0.00007 0.00010 1.81579 A12 1.88405 0.00003 -0.00003 0.00011 0.00007 1.88412 A13 2.01279 -0.00002 0.00005 -0.00006 -0.00002 2.01277 A14 1.96012 -0.00082 0.00002 0.00000 0.00002 1.96015 A15 1.94827 0.00083 -0.00002 0.00000 -0.00001 1.94826 A16 1.82742 -0.00141 0.00003 -0.00005 -0.00002 1.82741 A17 1.79295 0.00149 -0.00006 0.00007 0.00000 1.79295 A18 1.91112 0.00001 -0.00002 0.00005 0.00003 1.91115 A19 1.93439 0.00001 -0.00000 0.00007 0.00007 1.93446 A20 1.93273 -0.00001 0.00001 -0.00007 -0.00006 1.93267 A21 1.94670 -0.00000 -0.00001 -0.00001 -0.00002 1.94669 A22 1.88093 -0.00000 0.00000 -0.00001 -0.00000 1.88092 A23 1.88205 0.00000 0.00000 0.00003 0.00003 1.88208 A24 1.88464 0.00000 -0.00000 -0.00002 -0.00002 1.88462 D1 -2.98733 0.00062 -0.00012 -0.00029 -0.00041 -2.98774 D2 1.08640 -0.00021 -0.00006 -0.00010 -0.00016 1.08624 D3 -0.97376 -0.00042 -0.00006 -0.00025 -0.00031 -0.97406 D4 -0.89404 0.00063 -0.00010 -0.00024 -0.00034 -0.89439 D5 -3.10350 -0.00021 -0.00004 -0.00005 -0.00009 -3.10359 D6 1.11952 -0.00041 -0.00004 -0.00019 -0.00024 1.11929 D7 1.20743 0.00063 -0.00011 -0.00025 -0.00036 1.20707 D8 -1.00202 -0.00021 -0.00005 -0.00005 -0.00010 -1.00213 D9 -3.06218 -0.00041 -0.00005 -0.00020 -0.00025 -3.06243 D10 -0.75398 -0.00403 -0.00000 0.00000 -0.00000 -0.75399 D11 -2.84569 -0.00149 -0.00009 0.00011 0.00002 -2.84567 D12 1.28340 -0.00151 -0.00006 0.00004 -0.00002 1.28337 D13 1.44831 -0.00233 -0.00005 -0.00014 -0.00019 1.44812 D14 -0.64339 0.00021 -0.00015 -0.00002 -0.00017 -0.64356 D15 -2.79749 0.00019 -0.00012 -0.00009 -0.00021 -2.79770 D16 -2.80979 -0.00234 -0.00009 -0.00002 -0.00011 -2.80990 D17 1.38169 0.00021 -0.00018 0.00010 -0.00009 1.38160 D18 -0.77241 0.00018 -0.00015 0.00003 -0.00013 -0.77254 D19 -0.96217 0.00038 -0.00029 0.00000 -0.00029 -0.96246 D20 1.12440 0.00038 -0.00028 -0.00000 -0.00029 1.12412 D21 -3.05940 0.00038 -0.00028 -0.00008 -0.00037 -3.05976 D22 3.08358 -0.00020 -0.00022 0.00018 -0.00004 3.08354 D23 -1.11303 -0.00020 -0.00021 0.00017 -0.00004 -1.11307 D24 0.98635 -0.00021 -0.00022 0.00010 -0.00012 0.98624 D25 1.10087 -0.00018 -0.00022 0.00009 -0.00013 1.10074 D26 -3.09574 -0.00018 -0.00021 0.00008 -0.00013 -3.09587 D27 -0.99636 -0.00018 -0.00022 0.00001 -0.00021 -0.99657 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000692 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-1.898424D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.531 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0923 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0904 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5296 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5342 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0986 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9962 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0865 -DE/DX = 0.0 ! ! R10 R(3,14) 1.087 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0923 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0931 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.0105 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.8972 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.9316 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.9063 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.1808 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.7811 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.2749 -DE/DX = -0.0004 ! ! A8 A(1,2,5) 110.5742 -DE/DX = 0.0016 ! ! A9 A(1,2,12) 108.2183 -DE/DX = -0.0012 ! ! A10 A(3,2,5) 111.3633 -DE/DX = -0.0001 ! ! A11 A(3,2,12) 104.0316 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.948 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.3243 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.3069 -DE/DX = -0.0008 ! ! A15 A(2,3,14) 111.6277 -DE/DX = 0.0008 ! ! A16 A(4,3,13) 104.7037 -DE/DX = -0.0014 ! ! A17 A(4,3,14) 102.7284 -DE/DX = 0.0015 ! ! A18 A(13,3,14) 109.4992 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.8322 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.7372 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.5379 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.7693 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.8336 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9821 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -171.1612 -DE/DX = 0.0006 ! ! D2 D(6,1,2,5) 62.2462 -DE/DX = -0.0002 ! ! D3 D(6,1,2,12) -55.7922 -DE/DX = -0.0004 ! ! D4 D(7,1,2,3) -51.225 -DE/DX = 0.0006 ! ! D5 D(7,1,2,5) -177.8176 -DE/DX = -0.0002 ! ! D6 D(7,1,2,12) 64.144 -DE/DX = -0.0004 ! ! D7 D(8,1,2,3) 69.1808 -DE/DX = 0.0006 ! ! D8 D(8,1,2,5) -57.4118 -DE/DX = -0.0002 ! ! D9 D(8,1,2,12) -175.4502 -DE/DX = -0.0004 ! ! D10 D(1,2,3,4) -43.2001 -DE/DX = -0.004 ! ! D11 D(1,2,3,13) -163.0459 -DE/DX = -0.0015 ! ! D12 D(1,2,3,14) 73.5332 -DE/DX = -0.0015 ! ! D13 D(5,2,3,4) 82.9821 -DE/DX = -0.0023 ! ! D14 D(5,2,3,13) -36.8636 -DE/DX = 0.0002 ! ! D15 D(5,2,3,14) -160.2846 -DE/DX = 0.0002 ! ! D16 D(12,2,3,4) -160.9892 -DE/DX = -0.0023 ! ! D17 D(12,2,3,13) 79.1651 -DE/DX = 0.0002 ! ! D18 D(12,2,3,14) -44.2559 -DE/DX = 0.0002 ! ! D19 D(1,2,5,9) -55.1285 -DE/DX = 0.0004 ! ! D20 D(1,2,5,10) 64.4236 -DE/DX = 0.0004 ! ! D21 D(1,2,5,11) -175.2906 -DE/DX = 0.0004 ! ! D22 D(3,2,5,9) 176.676 -DE/DX = -0.0002 ! ! D23 D(3,2,5,10) -63.7719 -DE/DX = -0.0002 ! ! D24 D(3,2,5,11) 56.5139 -DE/DX = -0.0002 ! ! D25 D(12,2,5,9) 63.075 -DE/DX = -0.0002 ! ! D26 D(12,2,5,10) -177.3729 -DE/DX = -0.0002 ! ! D27 D(12,2,5,11) -57.0871 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00776015 RMS(Int)= 0.00623518 Iteration 2 RMS(Cart)= 0.00007506 RMS(Int)= 0.00623499 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00623499 Iteration 1 RMS(Cart)= 0.00488740 RMS(Int)= 0.00392861 Iteration 2 RMS(Cart)= 0.00307858 RMS(Int)= 0.00436235 Iteration 3 RMS(Cart)= 0.00193913 RMS(Int)= 0.00499906 Iteration 4 RMS(Cart)= 0.00122138 RMS(Int)= 0.00549654 Iteration 5 RMS(Cart)= 0.00076929 RMS(Int)= 0.00583805 Iteration 6 RMS(Cart)= 0.00048453 RMS(Int)= 0.00606234 Iteration 7 RMS(Cart)= 0.00030518 RMS(Int)= 0.00620684 Iteration 8 RMS(Cart)= 0.00019221 RMS(Int)= 0.00629903 Iteration 9 RMS(Cart)= 0.00012106 RMS(Int)= 0.00635755 Iteration 10 RMS(Cart)= 0.00007625 RMS(Int)= 0.00639457 Iteration 11 RMS(Cart)= 0.00004803 RMS(Int)= 0.00641796 Iteration 12 RMS(Cart)= 0.00003025 RMS(Int)= 0.00643272 Iteration 13 RMS(Cart)= 0.00001905 RMS(Int)= 0.00644202 Iteration 14 RMS(Cart)= 0.00001200 RMS(Int)= 0.00644789 Iteration 15 RMS(Cart)= 0.00000756 RMS(Int)= 0.00645159 Iteration 16 RMS(Cart)= 0.00000476 RMS(Int)= 0.00645391 Iteration 17 RMS(Cart)= 0.00000300 RMS(Int)= 0.00645538 Iteration 18 RMS(Cart)= 0.00000189 RMS(Int)= 0.00645630 Iteration 19 RMS(Cart)= 0.00000119 RMS(Int)= 0.00645689 Iteration 20 RMS(Cart)= 0.00000075 RMS(Int)= 0.00645725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069305 -1.081373 0.151307 2 6 0 0.137109 0.072420 1.136318 3 6 0 1.546953 0.166190 1.722167 4 35 0 2.400816 -1.579825 2.178104 5 6 0 -0.924338 -0.011283 2.240923 6 1 0 -1.046568 -0.992781 -0.328615 7 1 0 0.691157 -1.088282 -0.633584 8 1 0 -0.027790 -2.042994 0.663650 9 1 0 -1.929602 -0.022027 1.813765 10 1 0 -0.801295 -0.925484 2.827373 11 1 0 -0.860098 0.839190 2.924369 12 1 0 0.003111 1.027402 0.610090 13 1 0 1.592451 0.765939 2.626954 14 1 0 2.245508 0.561813 0.989295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531043 0.000000 3 C 2.576103 1.529598 0.000000 4 Br 3.233861 2.989916 1.996379 0.000000 5 C 2.498533 1.534219 2.531380 3.677080 0.000000 6 H 1.092345 2.163741 3.503609 4.302641 2.753326 7 H 1.092888 2.187865 2.802793 3.327182 3.468795 8 H 1.090383 2.173841 2.912175 2.899348 2.723864 9 H 2.710476 2.176959 3.482851 4.616491 1.092306 10 H 2.778748 2.176254 2.815581 3.332150 1.093081 11 H 3.464648 2.186203 2.773465 4.128208 1.092945 12 H 2.159318 1.098572 2.088504 3.873665 2.144445 13 H 3.507538 2.195673 1.086466 2.521414 2.662202 14 H 2.959838 2.169439 1.087014 2.454384 3.455856 6 7 8 9 10 6 H 0.000000 7 H 1.766866 0.000000 8 H 1.767894 1.763853 0.000000 9 H 2.512350 3.740962 3.003991 0.000000 10 H 3.166220 3.772551 2.555158 1.765421 0.000000 11 H 3.738020 4.333655 3.756403 1.766062 1.768315 12 H 2.462546 2.548774 3.071018 2.507093 3.062217 13 H 4.335078 3.857664 3.790758 3.699597 2.937873 14 H 3.871875 2.787930 3.472599 4.295598 3.856629 11 12 13 14 11 H 0.000000 12 H 2.477184 0.000000 13 H 2.471601 2.581104 0.000000 14 H 3.669637 2.321403 1.774846 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8289572 1.5910860 1.4745981 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 333.4243085674 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.73D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.021138 0.021085 -0.005579 Rot= 0.999972 -0.004639 -0.005567 -0.001613 Ang= -0.85 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) = -2732.04655849 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002839670 0.003809959 -0.005375822 2 6 -0.004968491 -0.005293674 0.009006246 3 6 0.004332810 -0.000194614 -0.010256887 4 35 -0.001490187 0.000297591 0.004848295 5 6 0.000136019 0.001768094 0.001442636 6 1 0.000062863 0.000192457 0.000051899 7 1 -0.000102503 -0.000365314 -0.000254808 8 1 0.000034792 0.000367546 0.000094209 9 1 0.000055640 0.000044126 0.000031955 10 1 0.000083086 0.000011424 -0.000019961 11 1 -0.000229962 0.000016518 0.000299086 12 1 -0.000209270 -0.000977208 -0.001002345 13 1 -0.000436883 -0.001212158 0.000636408 14 1 -0.000107586 0.001535251 0.000499089 ------------------------------------------------------------------- Cartesian Forces: Max 0.010256887 RMS 0.002876822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006778990 RMS 0.001505996 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 90 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00233 0.00290 0.01613 0.03744 0.04114 Eigenvalues --- 0.04372 0.04469 0.04600 0.04660 0.04811 Eigenvalues --- 0.04901 0.10970 0.12055 0.12379 0.12457 Eigenvalues --- 0.12769 0.14439 0.14582 0.14932 0.16694 Eigenvalues --- 0.17773 0.18316 0.21977 0.27845 0.28382 Eigenvalues --- 0.30660 0.33155 0.33267 0.33609 0.33802 Eigenvalues --- 0.34016 0.34200 0.34234 0.34671 0.35251 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.02404506D-04 EMin= 2.32853257D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01964746 RMS(Int)= 0.00033145 Iteration 2 RMS(Cart)= 0.00032713 RMS(Int)= 0.00005518 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00005518 Iteration 1 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000345 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000395 Iteration 4 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89325 0.00013 0.00000 -0.00003 -0.00003 2.89322 R2 2.06423 -0.00006 0.00000 -0.00001 -0.00001 2.06422 R3 2.06526 0.00011 0.00000 -0.00037 -0.00037 2.06489 R4 2.06052 -0.00028 0.00000 -0.00017 -0.00017 2.06035 R5 2.89052 0.00051 0.00000 0.00383 0.00383 2.89436 R6 2.89925 0.00113 0.00000 0.00121 0.00121 2.90047 R7 2.07600 -0.00034 0.00000 -0.00069 -0.00069 2.07531 R8 3.77261 0.00021 0.00000 -0.00021 -0.00021 3.77240 R9 2.05312 -0.00016 0.00000 -0.00010 -0.00010 2.05302 R10 2.05416 0.00015 0.00000 -0.00039 -0.00039 2.05376 R11 2.06416 -0.00006 0.00000 0.00002 0.00002 2.06418 R12 2.06562 -0.00001 0.00000 0.00041 0.00041 2.06604 R13 2.06537 0.00019 0.00000 -0.00012 -0.00012 2.06525 A1 1.92001 -0.00031 0.00000 -0.00180 -0.00180 1.91821 A2 1.95304 0.00077 0.00000 0.00171 0.00171 1.95475 A3 1.93604 -0.00045 0.00000 -0.00075 -0.00075 1.93529 A4 1.88336 -0.00017 0.00000 0.00051 0.00051 1.88387 A5 1.88812 0.00027 0.00000 0.00051 0.00051 1.88864 A6 1.88114 -0.00011 0.00000 -0.00015 -0.00015 1.88099 A7 2.00080 -0.00112 0.00000 -0.00271 -0.00275 1.99805 A8 1.90585 0.00442 0.00000 0.02034 0.02037 1.92621 A9 1.90761 -0.00263 0.00000 -0.01762 -0.01764 1.88997 A10 1.94472 -0.00159 0.00000 -0.00635 -0.00638 1.93834 A11 1.81584 0.00090 0.00000 0.00332 0.00327 1.81911 A12 1.88380 -0.00027 0.00000 0.00156 0.00165 1.88545 A13 2.01316 0.00122 0.00000 0.00419 0.00399 2.01715 A14 1.97295 -0.00208 0.00000 -0.01233 -0.01237 1.96058 A15 1.93522 0.00160 0.00000 0.01209 0.01199 1.94721 A16 1.84906 -0.00284 0.00000 -0.02122 -0.02135 1.82771 A17 1.76953 0.00234 0.00000 0.02044 0.02020 1.78973 A18 1.91096 0.00005 0.00000 -0.00108 -0.00102 1.90994 A19 1.93446 -0.00005 0.00000 0.00141 0.00141 1.93586 A20 1.93267 -0.00020 0.00000 -0.00111 -0.00111 1.93156 A21 1.94669 0.00050 0.00000 0.00013 0.00013 1.94682 A22 1.88092 0.00007 0.00000 -0.00043 -0.00042 1.88050 A23 1.88209 -0.00019 0.00000 0.00012 0.00012 1.88221 A24 1.88462 -0.00015 0.00000 -0.00015 -0.00015 1.88447 D1 -2.99766 0.00060 0.00000 0.00600 0.00598 -2.99168 D2 1.08960 -0.00003 0.00000 -0.00007 -0.00012 1.08948 D3 -0.96751 -0.00074 0.00000 -0.00355 -0.00348 -0.97099 D4 -0.90431 0.00068 0.00000 0.00654 0.00652 -0.89779 D5 -3.10023 0.00005 0.00000 0.00047 0.00042 -3.09981 D6 1.12584 -0.00067 0.00000 -0.00301 -0.00294 1.12290 D7 1.19716 0.00076 0.00000 0.00700 0.00698 1.20414 D8 -0.99876 0.00012 0.00000 0.00093 0.00088 -0.99789 D9 -3.05587 -0.00059 0.00000 -0.00255 -0.00248 -3.05836 D10 -0.69115 -0.00678 0.00000 0.00000 -0.00000 -0.69116 D11 -2.82263 -0.00216 0.00000 0.03581 0.03577 -2.78686 D12 1.30703 -0.00191 0.00000 0.03712 0.03720 1.34423 D13 1.48439 -0.00299 0.00000 0.02019 0.02016 1.50455 D14 -0.64709 0.00163 0.00000 0.05600 0.05593 -0.59115 D15 -2.80061 0.00188 0.00000 0.05731 0.05736 -2.74324 D16 -2.77342 -0.00355 0.00000 0.02089 0.02091 -2.75252 D17 1.37828 0.00107 0.00000 0.05671 0.05668 1.43496 D18 -0.77524 0.00132 0.00000 0.05802 0.05811 -0.71713 D19 -0.96850 0.00056 0.00000 0.00991 0.00989 -0.95862 D20 1.11807 0.00049 0.00000 0.00957 0.00955 1.12762 D21 -3.06581 0.00050 0.00000 0.00872 0.00869 -3.05712 D22 3.08681 -0.00017 0.00000 0.00262 0.00261 3.08942 D23 -1.10980 -0.00025 0.00000 0.00228 0.00227 -1.10753 D24 0.98950 -0.00024 0.00000 0.00143 0.00142 0.99092 D25 1.10351 -0.00027 0.00000 0.00109 0.00112 1.10463 D26 -3.09310 -0.00034 0.00000 0.00075 0.00078 -3.09232 D27 -0.99380 -0.00033 0.00000 -0.00011 -0.00007 -0.99387 Item Value Threshold Converged? Maximum Force 0.001830 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.072516 0.001800 NO RMS Displacement 0.019655 0.001200 NO Predicted change in Energy=-2.047253D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067731 -1.086785 0.143649 2 6 0 0.132214 0.063795 1.133713 3 6 0 1.544732 0.160068 1.718011 4 35 0 2.412648 -1.581035 2.165639 5 6 0 -0.922076 -0.000543 2.247326 6 1 0 -1.043536 -0.996810 -0.338960 7 1 0 0.695379 -1.091093 -0.638412 8 1 0 -0.027234 -2.049691 0.653461 9 1 0 -1.930920 -0.015984 1.828818 10 1 0 -0.795924 -0.906404 2.846330 11 1 0 -0.850764 0.859651 2.917680 12 1 0 -0.001471 1.010502 0.593401 13 1 0 1.570621 0.727566 2.644061 14 1 0 2.242172 0.595672 1.007397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531026 0.000000 3 C 2.575519 1.531627 0.000000 4 Br 3.238056 2.995115 1.996268 0.000000 5 C 2.516999 1.534862 2.528065 3.691208 0.000000 6 H 1.092337 2.162414 3.502660 4.308078 2.774198 7 H 1.092692 2.188915 2.799917 3.324419 3.483238 8 H 1.090292 2.173221 2.913311 2.908495 2.745935 9 H 2.730913 2.178545 3.481872 4.629192 1.092316 10 H 2.804869 2.176185 2.808761 3.348642 1.093300 11 H 3.478075 2.186818 2.768939 4.143956 1.092883 12 H 2.145992 1.098209 2.092542 3.875044 2.145972 13 H 3.496874 2.188780 1.086412 2.503504 2.626991 14 H 2.985359 2.179626 1.086806 2.471566 3.450415 6 7 8 9 10 6 H 0.000000 7 H 1.767027 0.000000 8 H 1.768143 1.763524 0.000000 9 H 2.539435 3.760390 3.023484 0.000000 10 H 3.196178 3.794934 2.589723 1.765331 0.000000 11 H 3.753573 4.340709 3.777454 1.766095 1.768346 12 H 2.446323 2.533706 3.060891 2.510519 3.062903 13 H 4.325008 3.853336 3.772106 3.671277 2.882934 14 H 3.891599 2.818941 3.503343 4.296924 3.855896 11 12 13 14 11 H 0.000000 12 H 2.479179 0.000000 13 H 2.440373 2.599371 0.000000 14 H 3.644876 2.318924 1.773991 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8194681 1.5868428 1.4658605 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 333.0310250710 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.83D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.003783 -0.003139 -0.002490 Rot= 0.999998 -0.000339 -0.001880 -0.000597 Ang= -0.23 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04676095 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001104264 0.002713273 -0.003329141 2 6 -0.002432481 -0.003854233 0.006801267 3 6 0.002620384 0.000911572 -0.006432979 4 35 -0.001333697 0.000221334 0.003212142 5 6 0.000015567 -0.000014157 -0.000070940 6 1 -0.000009055 -0.000032698 -0.000053475 7 1 0.000011831 0.000029368 -0.000012413 8 1 -0.000028589 -0.000012387 -0.000048363 9 1 0.000010673 0.000022001 -0.000029603 10 1 -0.000015500 0.000026419 -0.000016824 11 1 -0.000020918 0.000032239 -0.000000170 12 1 -0.000006329 -0.000048049 0.000038153 13 1 -0.000000140 -0.000038587 -0.000029161 14 1 0.000083988 0.000043905 -0.000028492 ------------------------------------------------------------------- Cartesian Forces: Max 0.006801267 RMS 0.001876889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004404825 RMS 0.000905869 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 90 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.02D-04 DEPred=-2.05D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 1.0163D+00 4.1291D-01 Trust test= 9.89D-01 RLast= 1.38D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00290 0.01584 0.03776 0.04116 Eigenvalues --- 0.04381 0.04466 0.04600 0.04661 0.04809 Eigenvalues --- 0.04910 0.10960 0.12055 0.12412 0.12463 Eigenvalues --- 0.12787 0.14464 0.14590 0.14928 0.16697 Eigenvalues --- 0.17939 0.18322 0.21926 0.27852 0.28453 Eigenvalues --- 0.30606 0.33152 0.33269 0.33606 0.33802 Eigenvalues --- 0.34013 0.34204 0.34233 0.34662 0.35241 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.49102250D-06 EMin= 2.32841930D-03 Quartic linear search produced a step of 0.01110. Iteration 1 RMS(Cart)= 0.00139484 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89322 0.00006 -0.00000 0.00011 0.00011 2.89333 R2 2.06422 0.00003 -0.00000 0.00007 0.00007 2.06429 R3 2.06489 0.00002 -0.00000 0.00007 0.00007 2.06496 R4 2.06035 -0.00001 -0.00000 -0.00000 -0.00000 2.06035 R5 2.89436 0.00009 0.00004 -0.00007 -0.00002 2.89433 R6 2.90047 -0.00008 0.00001 -0.00037 -0.00035 2.90011 R7 2.07531 -0.00006 -0.00001 -0.00006 -0.00007 2.07524 R8 3.77240 -0.00005 -0.00000 -0.00034 -0.00034 3.77206 R9 2.05302 -0.00004 -0.00000 -0.00011 -0.00011 2.05291 R10 2.05376 0.00009 -0.00000 0.00024 0.00023 2.05400 R11 2.06418 0.00000 0.00000 -0.00000 -0.00000 2.06418 R12 2.06604 -0.00003 0.00000 -0.00006 -0.00006 2.06598 R13 2.06525 0.00002 -0.00000 0.00008 0.00007 2.06532 A1 1.91821 0.00007 -0.00002 0.00034 0.00032 1.91853 A2 1.95475 -0.00007 0.00002 -0.00052 -0.00051 1.95425 A3 1.93529 0.00008 -0.00001 0.00073 0.00073 1.93602 A4 1.88387 -0.00002 0.00001 -0.00029 -0.00029 1.88358 A5 1.88864 -0.00006 0.00001 -0.00023 -0.00022 1.88841 A6 1.88099 -0.00000 -0.00000 -0.00006 -0.00006 1.88093 A7 1.99805 -0.00039 -0.00003 0.00084 0.00081 1.99886 A8 1.92621 0.00160 0.00023 -0.00005 0.00017 1.92638 A9 1.88997 -0.00131 -0.00020 -0.00060 -0.00079 1.88918 A10 1.93834 0.00001 -0.00007 0.00125 0.00117 1.93952 A11 1.81911 -0.00007 0.00004 -0.00075 -0.00071 1.81839 A12 1.88545 0.00000 0.00002 -0.00090 -0.00088 1.88457 A13 2.01715 0.00007 0.00004 0.00013 0.00018 2.01732 A14 1.96058 -0.00093 -0.00014 -0.00008 -0.00022 1.96036 A15 1.94721 0.00095 0.00013 0.00013 0.00026 1.94746 A16 1.82771 -0.00157 -0.00024 -0.00003 -0.00027 1.82744 A17 1.78973 0.00156 0.00022 -0.00007 0.00015 1.78988 A18 1.90994 -0.00001 -0.00001 -0.00009 -0.00010 1.90984 A19 1.93586 -0.00006 0.00002 -0.00063 -0.00062 1.93525 A20 1.93156 0.00003 -0.00001 0.00049 0.00048 1.93204 A21 1.94682 0.00001 0.00000 0.00010 0.00010 1.94692 A22 1.88050 0.00002 -0.00000 0.00008 0.00007 1.88057 A23 1.88221 0.00000 0.00000 -0.00020 -0.00020 1.88201 A24 1.88447 0.00000 -0.00000 0.00016 0.00016 1.88463 D1 -2.99168 0.00076 0.00007 0.00300 0.00306 -2.98862 D2 1.08948 -0.00028 -0.00000 0.00069 0.00068 1.09016 D3 -0.97099 -0.00042 -0.00004 0.00216 0.00212 -0.96887 D4 -0.89779 0.00074 0.00007 0.00251 0.00259 -0.89520 D5 -3.09981 -0.00031 0.00000 0.00020 0.00021 -3.09961 D6 1.12290 -0.00045 -0.00003 0.00168 0.00164 1.12455 D7 1.20414 0.00074 0.00008 0.00260 0.00267 1.20681 D8 -0.99789 -0.00030 0.00001 0.00028 0.00029 -0.99759 D9 -3.05836 -0.00044 -0.00003 0.00176 0.00173 -3.05663 D10 -0.69116 -0.00440 -0.00000 0.00000 0.00000 -0.69115 D11 -2.78686 -0.00162 0.00040 0.00001 0.00040 -2.78646 D12 1.34423 -0.00163 0.00041 0.00009 0.00050 1.34474 D13 1.50455 -0.00253 0.00022 0.00165 0.00187 1.50643 D14 -0.59115 0.00026 0.00062 0.00166 0.00228 -0.58888 D15 -2.74324 0.00024 0.00064 0.00174 0.00238 -2.74087 D16 -2.75252 -0.00256 0.00023 0.00077 0.00101 -2.75151 D17 1.43496 0.00023 0.00063 0.00078 0.00141 1.43637 D18 -0.71713 0.00021 0.00064 0.00086 0.00151 -0.71562 D19 -0.95862 0.00046 0.00011 0.00069 0.00080 -0.95782 D20 1.12762 0.00046 0.00011 0.00070 0.00080 1.12842 D21 -3.05712 0.00049 0.00010 0.00130 0.00140 -3.05572 D22 3.08942 -0.00028 0.00003 -0.00135 -0.00132 3.08810 D23 -1.10753 -0.00028 0.00003 -0.00134 -0.00131 -1.10884 D24 0.99092 -0.00025 0.00002 -0.00073 -0.00072 0.99020 D25 1.10463 -0.00021 0.00001 -0.00060 -0.00059 1.10404 D26 -3.09232 -0.00021 0.00001 -0.00059 -0.00058 -3.09290 D27 -0.99387 -0.00018 -0.00000 0.00001 0.00001 -0.99386 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.005282 0.001800 NO RMS Displacement 0.001395 0.001200 NO Predicted change in Energy=-7.367687D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068175 -1.087241 0.143944 2 6 0 0.132523 0.062776 1.134601 3 6 0 1.545332 0.160144 1.717981 4 35 0 2.415443 -1.579998 2.164276 5 6 0 -0.922303 -0.000510 2.247508 6 1 0 -1.043254 -0.995831 -0.339947 7 1 0 0.695796 -1.091837 -0.637326 8 1 0 -0.029548 -2.050740 0.652776 9 1 0 -1.930665 -0.015339 1.827821 10 1 0 -0.797525 -0.906124 2.847120 11 1 0 -0.851238 0.860121 2.917391 12 1 0 -0.001322 1.009346 0.594165 13 1 0 1.571000 0.726898 2.644423 14 1 0 2.242046 0.597240 1.007383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531084 0.000000 3 C 2.576231 1.531614 0.000000 4 Br 3.239276 2.995107 1.996088 0.000000 5 C 2.517042 1.534675 2.528919 3.693543 0.000000 6 H 1.092376 2.162728 3.503159 4.309869 2.774927 7 H 1.092729 2.188637 2.799399 3.323321 3.483032 8 H 1.090290 2.173793 2.915976 2.912767 2.746566 9 H 2.730071 2.177935 3.482157 4.631417 1.092315 10 H 2.805693 2.176345 2.810846 3.353140 1.093270 11 H 3.478134 2.186752 2.769856 4.146393 1.092922 12 H 2.145425 1.098172 2.091948 3.874366 2.145125 13 H 3.497197 2.188570 1.086354 2.503078 2.627399 14 H 2.986657 2.179891 1.086928 2.471606 3.450843 6 7 8 9 10 6 H 0.000000 7 H 1.766903 0.000000 8 H 1.768031 1.763515 0.000000 9 H 2.539308 3.759535 3.022885 0.000000 10 H 3.197784 3.795505 2.591346 1.765354 0.000000 11 H 3.753889 4.340446 3.778461 1.766000 1.768458 12 H 2.445183 2.533281 3.060778 2.508835 3.062478 13 H 4.325342 3.852747 3.774081 3.671432 2.884052 14 H 3.891833 2.819386 3.506806 4.296497 3.857943 11 12 13 14 11 H 0.000000 12 H 2.478307 0.000000 13 H 2.441208 2.599141 0.000000 14 H 3.644947 2.318033 1.773982 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8217721 1.5856906 1.4646640 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 332.9786438596 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.85D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000311 -0.000531 0.000428 Rot= 1.000000 -0.000029 -0.000291 -0.000308 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04676168 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001217037 0.002689778 -0.003367473 2 6 -0.002479243 -0.003699964 0.006580562 3 6 0.002598234 0.000864794 -0.006400662 4 35 -0.001334533 0.000154495 0.003193738 5 6 0.000017931 -0.000015291 0.000008139 6 1 0.000000448 -0.000004165 -0.000004263 7 1 -0.000005620 0.000002438 -0.000004391 8 1 0.000002836 -0.000003144 0.000005212 9 1 -0.000001803 0.000005108 -0.000006109 10 1 -0.000004788 0.000009708 -0.000004376 11 1 -0.000004284 0.000002995 -0.000001567 12 1 -0.000008531 -0.000007720 0.000002227 13 1 -0.000003590 0.000003402 -0.000004915 14 1 0.000005907 -0.000002435 0.000003877 ------------------------------------------------------------------- Cartesian Forces: Max 0.006580562 RMS 0.001849513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004369714 RMS 0.000897554 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 90 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.29D-07 DEPred=-7.37D-07 R= 9.89D-01 Trust test= 9.89D-01 RLast= 8.26D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00235 0.00296 0.01569 0.03795 0.04124 Eigenvalues --- 0.04370 0.04476 0.04601 0.04641 0.04795 Eigenvalues --- 0.04903 0.10959 0.12061 0.12343 0.12473 Eigenvalues --- 0.12852 0.14189 0.14634 0.14929 0.16704 Eigenvalues --- 0.17970 0.18472 0.21960 0.27853 0.28448 Eigenvalues --- 0.30536 0.33124 0.33254 0.33635 0.33796 Eigenvalues --- 0.34007 0.34196 0.34233 0.34667 0.35180 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.72546597D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87836 0.12164 Iteration 1 RMS(Cart)= 0.00028053 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89333 0.00000 -0.00001 0.00004 0.00003 2.89336 R2 2.06429 0.00000 -0.00001 0.00002 0.00001 2.06430 R3 2.06496 -0.00000 -0.00001 0.00001 0.00000 2.06496 R4 2.06035 0.00000 0.00000 0.00001 0.00001 2.06036 R5 2.89433 0.00001 0.00000 0.00005 0.00006 2.89439 R6 2.90011 -0.00001 0.00004 -0.00008 -0.00003 2.90008 R7 2.07524 -0.00001 0.00001 -0.00004 -0.00003 2.07522 R8 3.77206 -0.00000 0.00004 -0.00006 -0.00002 3.77204 R9 2.05291 -0.00000 0.00001 -0.00002 -0.00000 2.05291 R10 2.05400 -0.00000 -0.00003 0.00003 -0.00000 2.05399 R11 2.06418 0.00000 0.00000 0.00001 0.00001 2.06419 R12 2.06598 -0.00001 0.00001 -0.00004 -0.00003 2.06595 R13 2.06532 0.00000 -0.00001 0.00001 0.00000 2.06533 A1 1.91853 0.00001 -0.00004 0.00010 0.00006 1.91860 A2 1.95425 0.00000 0.00006 -0.00008 -0.00002 1.95423 A3 1.93602 -0.00000 -0.00009 0.00007 -0.00001 1.93600 A4 1.88358 -0.00001 0.00004 -0.00010 -0.00007 1.88351 A5 1.88841 -0.00000 0.00003 -0.00002 0.00001 1.88842 A6 1.88093 0.00000 0.00001 0.00002 0.00003 1.88096 A7 1.99886 -0.00048 -0.00010 -0.00004 -0.00014 1.99872 A8 1.92638 0.00168 -0.00002 0.00005 0.00003 1.92641 A9 1.88918 -0.00130 0.00010 -0.00009 0.00001 1.88918 A10 1.93952 -0.00007 -0.00014 0.00021 0.00006 1.93958 A11 1.81839 0.00000 0.00009 0.00001 0.00010 1.81849 A12 1.88457 0.00002 0.00011 -0.00016 -0.00005 1.88452 A13 2.01732 -0.00003 -0.00002 -0.00001 -0.00003 2.01729 A14 1.96036 -0.00090 0.00003 -0.00006 -0.00003 1.96033 A15 1.94746 0.00092 -0.00003 0.00009 0.00006 1.94752 A16 1.82744 -0.00151 0.00003 0.00001 0.00004 1.82748 A17 1.78988 0.00160 -0.00002 0.00000 -0.00002 1.78986 A18 1.90984 0.00001 0.00001 -0.00003 -0.00002 1.90983 A19 1.93525 -0.00001 0.00008 -0.00018 -0.00010 1.93515 A20 1.93204 0.00001 -0.00006 0.00015 0.00009 1.93214 A21 1.94692 0.00000 -0.00001 0.00003 0.00001 1.94693 A22 1.88057 0.00000 -0.00001 0.00002 0.00001 1.88058 A23 1.88201 -0.00000 0.00002 -0.00008 -0.00005 1.88196 A24 1.88463 -0.00000 -0.00002 0.00005 0.00003 1.88466 D1 -2.98862 0.00069 -0.00037 -0.00018 -0.00055 -2.98917 D2 1.09016 -0.00024 -0.00008 -0.00047 -0.00055 1.08961 D3 -0.96887 -0.00045 -0.00026 -0.00025 -0.00051 -0.96938 D4 -0.89520 0.00069 -0.00031 -0.00029 -0.00060 -0.89581 D5 -3.09961 -0.00024 -0.00003 -0.00058 -0.00060 -3.10021 D6 1.12455 -0.00045 -0.00020 -0.00036 -0.00056 1.12399 D7 1.20681 0.00069 -0.00033 -0.00027 -0.00059 1.20622 D8 -0.99759 -0.00024 -0.00004 -0.00055 -0.00059 -0.99818 D9 -3.05663 -0.00045 -0.00021 -0.00034 -0.00055 -3.05718 D10 -0.69115 -0.00437 -0.00000 0.00000 -0.00000 -0.69115 D11 -2.78646 -0.00161 -0.00005 0.00004 -0.00001 -2.78646 D12 1.34474 -0.00163 -0.00006 0.00006 -0.00000 1.34473 D13 1.50643 -0.00253 -0.00023 0.00020 -0.00002 1.50640 D14 -0.58888 0.00024 -0.00028 0.00025 -0.00003 -0.58890 D15 -2.74087 0.00021 -0.00029 0.00026 -0.00003 -2.74089 D16 -2.75151 -0.00253 -0.00012 0.00012 0.00000 -2.75151 D17 1.43637 0.00023 -0.00017 0.00017 -0.00000 1.43637 D18 -0.71562 0.00020 -0.00018 0.00018 -0.00000 -0.71562 D19 -0.95782 0.00041 -0.00010 -0.00022 -0.00032 -0.95814 D20 1.12842 0.00041 -0.00010 -0.00021 -0.00031 1.12812 D21 -3.05572 0.00041 -0.00017 -0.00002 -0.00019 -3.05591 D22 3.08810 -0.00022 0.00016 -0.00037 -0.00021 3.08790 D23 -1.10884 -0.00022 0.00016 -0.00035 -0.00019 -1.10903 D24 0.99020 -0.00021 0.00009 -0.00017 -0.00008 0.99012 D25 1.10404 -0.00020 0.00007 -0.00040 -0.00033 1.10372 D26 -3.09290 -0.00020 0.00007 -0.00038 -0.00031 -3.09321 D27 -0.99386 -0.00019 -0.00000 -0.00020 -0.00020 -0.99406 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001303 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-1.869669D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5311 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0924 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0927 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0903 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5316 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5347 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0982 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9961 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0864 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0923 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0933 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.9237 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.9701 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.9257 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.9212 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.1982 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.7695 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.5264 -DE/DX = -0.0005 ! ! A8 A(1,2,5) 110.3735 -DE/DX = 0.0017 ! ! A9 A(1,2,12) 108.2418 -DE/DX = -0.0013 ! ! A10 A(3,2,5) 111.1261 -DE/DX = -0.0001 ! ! A11 A(3,2,12) 104.1863 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.9778 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.5842 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.3204 -DE/DX = -0.0009 ! ! A15 A(2,3,14) 111.5814 -DE/DX = 0.0009 ! ! A16 A(4,3,13) 104.7046 -DE/DX = -0.0015 ! ! A17 A(4,3,14) 102.5525 -DE/DX = 0.0016 ! ! A18 A(13,3,14) 109.426 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.8815 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.6978 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.5501 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.7487 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.8312 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9814 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -171.2353 -DE/DX = 0.0007 ! ! D2 D(6,1,2,5) 62.4617 -DE/DX = -0.0002 ! ! D3 D(6,1,2,12) -55.5121 -DE/DX = -0.0005 ! ! D4 D(7,1,2,3) -51.2914 -DE/DX = 0.0007 ! ! D5 D(7,1,2,5) -177.5944 -DE/DX = -0.0002 ! ! D6 D(7,1,2,12) 64.4318 -DE/DX = -0.0005 ! ! D7 D(8,1,2,3) 69.145 -DE/DX = 0.0007 ! ! D8 D(8,1,2,5) -57.158 -DE/DX = -0.0002 ! ! D9 D(8,1,2,12) -175.1319 -DE/DX = -0.0005 ! ! D10 D(1,2,3,4) -39.6002 -DE/DX = -0.0044 ! ! D11 D(1,2,3,13) -159.6521 -DE/DX = -0.0016 ! ! D12 D(1,2,3,14) 77.0478 -DE/DX = -0.0016 ! ! D13 D(5,2,3,4) 86.3119 -DE/DX = -0.0025 ! ! D14 D(5,2,3,13) -33.7401 -DE/DX = 0.0002 ! ! D15 D(5,2,3,14) -157.0402 -DE/DX = 0.0002 ! ! D16 D(12,2,3,4) -157.6499 -DE/DX = -0.0025 ! ! D17 D(12,2,3,13) 82.2981 -DE/DX = 0.0002 ! ! D18 D(12,2,3,14) -41.002 -DE/DX = 0.0002 ! ! D19 D(1,2,5,9) -54.8789 -DE/DX = 0.0004 ! ! D20 D(1,2,5,10) 64.6539 -DE/DX = 0.0004 ! ! D21 D(1,2,5,11) -175.0797 -DE/DX = 0.0004 ! ! D22 D(3,2,5,9) 176.9352 -DE/DX = -0.0002 ! ! D23 D(3,2,5,10) -63.5319 -DE/DX = -0.0002 ! ! D24 D(3,2,5,11) 56.7345 -DE/DX = -0.0002 ! ! D25 D(12,2,5,9) 63.2569 -DE/DX = -0.0002 ! ! D26 D(12,2,5,10) -177.2103 -DE/DX = -0.0002 ! ! D27 D(12,2,5,11) -56.9439 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00773895 RMS(Int)= 0.00623231 Iteration 2 RMS(Cart)= 0.00007588 RMS(Int)= 0.00623212 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00623212 Iteration 1 RMS(Cart)= 0.00486924 RMS(Int)= 0.00392303 Iteration 2 RMS(Cart)= 0.00306417 RMS(Int)= 0.00435643 Iteration 3 RMS(Cart)= 0.00192819 RMS(Int)= 0.00499189 Iteration 4 RMS(Cart)= 0.00121333 RMS(Int)= 0.00548783 Iteration 5 RMS(Cart)= 0.00076349 RMS(Int)= 0.00582792 Iteration 6 RMS(Cart)= 0.00048042 RMS(Int)= 0.00605105 Iteration 7 RMS(Cart)= 0.00030230 RMS(Int)= 0.00619465 Iteration 8 RMS(Cart)= 0.00019022 RMS(Int)= 0.00628618 Iteration 9 RMS(Cart)= 0.00011969 RMS(Int)= 0.00634422 Iteration 10 RMS(Cart)= 0.00007532 RMS(Int)= 0.00638091 Iteration 11 RMS(Cart)= 0.00004739 RMS(Int)= 0.00640407 Iteration 12 RMS(Cart)= 0.00002982 RMS(Int)= 0.00641866 Iteration 13 RMS(Cart)= 0.00001876 RMS(Int)= 0.00642785 Iteration 14 RMS(Cart)= 0.00001181 RMS(Int)= 0.00643364 Iteration 15 RMS(Cart)= 0.00000743 RMS(Int)= 0.00643729 Iteration 16 RMS(Cart)= 0.00000467 RMS(Int)= 0.00643958 Iteration 17 RMS(Cart)= 0.00000294 RMS(Int)= 0.00644102 Iteration 18 RMS(Cart)= 0.00000185 RMS(Int)= 0.00644193 Iteration 19 RMS(Cart)= 0.00000116 RMS(Int)= 0.00644250 Iteration 20 RMS(Cart)= 0.00000073 RMS(Int)= 0.00644286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071924 -1.090459 0.158490 2 6 0 0.139393 0.071181 1.133297 3 6 0 1.546917 0.163834 1.730161 4 35 0 2.439044 -1.580827 2.110990 5 6 0 -0.926747 -0.000709 2.234832 6 1 0 -1.046716 -0.997544 -0.325702 7 1 0 0.691134 -1.111953 -0.623409 8 1 0 -0.040734 -2.047277 0.680306 9 1 0 -1.930649 -0.015178 1.804540 10 1 0 -0.806341 -0.909470 2.830534 11 1 0 -0.864524 0.856239 2.910305 12 1 0 0.010460 1.021788 0.598807 13 1 0 1.578526 0.724346 2.660213 14 1 0 2.240270 0.604937 1.018752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531115 0.000000 3 C 2.581482 1.531651 0.000000 4 Br 3.218335 2.995565 1.996188 0.000000 5 C 2.495892 1.534667 2.529976 3.720303 0.000000 6 H 1.092380 2.162800 3.507464 4.292809 2.750346 7 H 1.092742 2.188661 2.810567 3.279020 3.467267 8 H 1.090305 2.173824 2.917506 2.900643 2.718457 9 H 2.705655 2.177865 3.482964 4.651815 1.092328 10 H 2.777039 2.176397 2.810805 3.391310 1.093254 11 H 3.462706 2.186761 2.772582 4.182315 1.092929 12 H 2.159226 1.098160 2.092067 3.867599 2.144863 13 H 3.503730 2.197545 1.086356 2.521103 2.642545 14 H 2.993437 2.170646 1.086928 2.451542 3.446107 6 7 8 9 10 6 H 0.000000 7 H 1.766873 0.000000 8 H 1.768047 1.763557 0.000000 9 H 2.506852 3.737859 2.994179 0.000000 10 H 3.166601 3.770033 2.550341 1.765359 0.000000 11 H 3.733824 4.333703 3.752589 1.765985 1.768467 12 H 2.459683 2.551466 3.070574 2.509382 3.062275 13 H 4.332723 3.865441 3.771462 3.686920 2.895851 14 H 3.896124 2.836235 3.514508 4.289356 3.854584 11 12 13 14 11 H 0.000000 12 H 2.477100 0.000000 13 H 2.459357 2.607047 0.000000 14 H 3.644293 2.306983 1.773854 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8975518 1.5809690 1.4602664 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 333.0716325360 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.65D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.020942 0.020052 -0.005376 Rot= 0.999973 -0.004431 -0.005592 -0.001898 Ang= -0.85 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) = -2732.04579221 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002992383 0.003914239 -0.005661899 2 6 -0.005255794 -0.005630373 0.009538937 3 6 0.004616074 0.000357103 -0.010766730 4 35 -0.001590678 0.000027913 0.005055108 5 6 0.000131738 0.001789061 0.001436843 6 1 0.000061982 0.000179998 0.000053710 7 1 -0.000123390 -0.000358006 -0.000248010 8 1 0.000045245 0.000344336 0.000103680 9 1 0.000057063 0.000052790 0.000028776 10 1 0.000081164 0.000024942 -0.000026015 11 1 -0.000230916 0.000020250 0.000304069 12 1 -0.000218557 -0.000992588 -0.000993399 13 1 -0.000421410 -0.001247449 0.000590792 14 1 -0.000144905 0.001517784 0.000584136 ------------------------------------------------------------------- Cartesian Forces: Max 0.010766730 RMS 0.003026389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007059784 RMS 0.001560217 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 91 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00235 0.00296 0.01566 0.03800 0.04124 Eigenvalues --- 0.04373 0.04475 0.04600 0.04641 0.04795 Eigenvalues --- 0.04896 0.10968 0.12061 0.12347 0.12475 Eigenvalues --- 0.12859 0.14189 0.14623 0.14934 0.16692 Eigenvalues --- 0.17959 0.18468 0.21973 0.27849 0.28441 Eigenvalues --- 0.30525 0.33123 0.33254 0.33637 0.33797 Eigenvalues --- 0.34007 0.34195 0.34234 0.34667 0.35183 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.10218987D-04 EMin= 2.34982338D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01997922 RMS(Int)= 0.00034279 Iteration 2 RMS(Cart)= 0.00034220 RMS(Int)= 0.00005747 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00005747 Iteration 1 RMS(Cart)= 0.00000387 RMS(Int)= 0.00000312 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000347 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000397 Iteration 4 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89339 0.00015 0.00000 0.00032 0.00032 2.89370 R2 2.06430 -0.00006 0.00000 0.00010 0.00010 2.06440 R3 2.06498 0.00010 0.00000 -0.00034 -0.00034 2.06464 R4 2.06038 -0.00025 0.00000 -0.00008 -0.00008 2.06030 R5 2.89440 0.00053 0.00000 0.00409 0.00409 2.89849 R6 2.90010 0.00114 0.00000 0.00071 0.00071 2.90081 R7 2.07522 -0.00035 0.00000 -0.00092 -0.00092 2.07430 R8 3.77225 0.00023 0.00000 -0.00059 -0.00059 3.77166 R9 2.05292 -0.00015 0.00000 -0.00020 -0.00020 2.05272 R10 2.05400 0.00014 0.00000 -0.00014 -0.00014 2.05386 R11 2.06420 -0.00006 0.00000 0.00008 0.00008 2.06428 R12 2.06595 -0.00003 0.00000 0.00016 0.00016 2.06611 R13 2.06534 0.00019 0.00000 0.00001 0.00001 2.06535 A1 1.91859 -0.00030 0.00000 -0.00103 -0.00103 1.91756 A2 1.95423 0.00077 0.00000 0.00103 0.00103 1.95526 A3 1.93601 -0.00046 0.00000 -0.00005 -0.00005 1.93596 A4 1.88351 -0.00017 0.00000 -0.00016 -0.00016 1.88335 A5 1.88842 0.00027 0.00000 0.00024 0.00024 1.88865 A6 1.88096 -0.00010 0.00000 -0.00003 -0.00003 1.88093 A7 2.00515 -0.00115 0.00000 -0.00241 -0.00247 2.00268 A8 1.90240 0.00454 0.00000 0.02066 0.02069 1.92308 A9 1.90781 -0.00270 0.00000 -0.01825 -0.01825 1.88956 A10 1.94071 -0.00160 0.00000 -0.00474 -0.00479 1.93592 A11 1.81852 0.00092 0.00000 0.00310 0.00304 1.82156 A12 1.88424 -0.00029 0.00000 0.00008 0.00017 1.88441 A13 2.01769 0.00121 0.00000 0.00458 0.00438 2.02207 A14 1.97313 -0.00214 0.00000 -0.01265 -0.01269 1.96044 A15 1.93446 0.00166 0.00000 0.01263 0.01252 1.94698 A16 1.84898 -0.00292 0.00000 -0.02106 -0.02118 1.82780 A17 1.76651 0.00244 0.00000 0.02018 0.01992 1.78644 A18 1.90964 0.00005 0.00000 -0.00156 -0.00149 1.90814 A19 1.93515 -0.00006 0.00000 0.00018 0.00018 1.93533 A20 1.93214 -0.00019 0.00000 -0.00001 -0.00001 1.93213 A21 1.94693 0.00050 0.00000 0.00027 0.00027 1.94720 A22 1.88058 0.00008 0.00000 -0.00020 -0.00020 1.88038 A23 1.88196 -0.00019 0.00000 -0.00037 -0.00037 1.88159 A24 1.88466 -0.00015 0.00000 0.00011 0.00011 1.88476 D1 -2.99916 0.00065 0.00000 0.00459 0.00457 -2.99458 D2 1.09299 -0.00005 0.00000 -0.00411 -0.00417 1.08882 D3 -0.96277 -0.00078 0.00000 -0.00567 -0.00560 -0.96837 D4 -0.90580 0.00073 0.00000 0.00436 0.00435 -0.90145 D5 -3.09684 0.00002 0.00000 -0.00434 -0.00439 -3.10123 D6 1.13059 -0.00070 0.00000 -0.00589 -0.00582 1.12476 D7 1.19623 0.00080 0.00000 0.00499 0.00497 1.20121 D8 -0.99480 0.00010 0.00000 -0.00371 -0.00377 -0.99857 D9 -3.05057 -0.00063 0.00000 -0.00527 -0.00520 -3.05577 D10 -0.62832 -0.00706 0.00000 0.00000 -0.00000 -0.62832 D11 -2.76349 -0.00225 0.00000 0.03577 0.03573 -2.72775 D12 1.36836 -0.00201 0.00000 0.03752 0.03761 1.40597 D13 1.54267 -0.00313 0.00000 0.02217 0.02213 1.56480 D14 -0.59249 0.00168 0.00000 0.05794 0.05786 -0.53463 D15 -2.74383 0.00192 0.00000 0.05969 0.05974 -2.68409 D16 -2.71503 -0.00372 0.00000 0.02175 0.02176 -2.69327 D17 1.43299 0.00109 0.00000 0.05752 0.05749 1.49049 D18 -0.71834 0.00133 0.00000 0.05927 0.05937 -0.65898 D19 -0.96411 0.00058 0.00000 0.00794 0.00793 -0.95618 D20 1.12214 0.00051 0.00000 0.00780 0.00779 1.12993 D21 -3.06189 0.00052 0.00000 0.00811 0.00810 -3.05379 D22 3.09111 -0.00019 0.00000 -0.00105 -0.00107 3.09005 D23 -1.10582 -0.00026 0.00000 -0.00119 -0.00120 -1.10702 D24 0.99334 -0.00025 0.00000 -0.00088 -0.00090 0.99244 D25 1.10647 -0.00028 0.00000 -0.00231 -0.00228 1.10419 D26 -3.09046 -0.00035 0.00000 -0.00245 -0.00242 -3.09289 D27 -0.99131 -0.00034 0.00000 -0.00214 -0.00211 -0.99342 Item Value Threshold Converged? Maximum Force 0.001854 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.075510 0.001800 NO RMS Displacement 0.019982 0.001200 NO Predicted change in Energy=-2.088318D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070376 -1.096624 0.151424 2 6 0 0.134698 0.061694 1.131766 3 6 0 1.545450 0.157720 1.726028 4 35 0 2.453653 -1.580306 2.097454 5 6 0 -0.925048 0.010613 2.241127 6 1 0 -1.044731 -1.004219 -0.333860 7 1 0 0.693654 -1.112760 -0.629402 8 1 0 -0.037196 -2.055479 0.669278 9 1 0 -1.931819 -0.005221 1.817530 10 1 0 -0.805208 -0.890252 2.848966 11 1 0 -0.854890 0.876801 2.903925 12 1 0 0.005528 1.003633 0.583177 13 1 0 1.558063 0.684388 2.675978 14 1 0 2.236332 0.638919 1.038724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531282 0.000000 3 C 2.581405 1.533816 0.000000 4 Br 3.223617 3.001045 1.995877 0.000000 5 C 2.514617 1.535042 2.527910 3.737284 0.000000 6 H 1.092431 2.162240 3.507460 4.299053 2.770337 7 H 1.092562 2.189403 2.808510 3.279016 3.481681 8 H 1.090265 2.173905 2.918860 2.910293 2.743671 9 H 2.726177 2.178358 3.482287 4.668150 1.092371 10 H 2.803444 2.176787 2.807994 3.414839 1.093338 11 H 3.476511 2.187289 2.768781 4.199313 1.092934 12 H 2.145519 1.097672 2.095958 3.868216 2.144962 13 H 3.492448 2.190504 1.086252 2.503121 2.609388 14 H 3.019985 2.181446 1.086856 2.468420 3.440184 6 7 8 9 10 6 H 0.000000 7 H 1.766665 0.000000 8 H 1.768208 1.763358 0.000000 9 H 2.532470 3.755959 3.018549 0.000000 10 H 3.193859 3.794093 2.588172 1.765331 0.000000 11 H 3.749337 4.340593 3.776313 1.765784 1.768606 12 H 2.444477 2.534360 3.060622 2.508930 3.062335 13 H 4.322621 3.860373 3.752142 3.659476 2.845078 14 H 3.917813 2.868951 3.544742 4.288932 3.855685 11 12 13 14 11 H 0.000000 12 H 2.478362 0.000000 13 H 2.431321 2.625281 0.000000 14 H 3.618178 2.305867 1.772771 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8917667 1.5752314 1.4502940 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 332.6192734571 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 off. 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-13362/726568/Gau-385.chk" B after Tr= -0.003642 -0.003877 -0.002160 Rot= 0.999997 -0.000289 -0.002113 -0.000962 Ang= -0.27 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04600179 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001305926 0.002833136 -0.003591457 2 6 -0.002691343 -0.004120450 0.007008446 3 6 0.002841426 0.001284737 -0.006849708 4 35 -0.001422432 -0.000028614 0.003407212 5 6 -0.000061800 0.000084102 -0.000018496 6 1 -0.000001476 0.000022517 0.000028624 7 1 0.000019914 -0.000010214 0.000014024 8 1 -0.000005860 0.000008379 -0.000007584 9 1 0.000001556 -0.000010901 0.000018210 10 1 0.000023446 -0.000024503 0.000008220 11 1 0.000012317 -0.000013992 0.000004251 12 1 0.000025634 0.000007311 -0.000058891 13 1 -0.000000083 -0.000066528 0.000033497 14 1 -0.000047226 0.000035020 0.000003652 ------------------------------------------------------------------- Cartesian Forces: Max 0.007008446 RMS 0.001989706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004635978 RMS 0.000951656 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 91 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.10D-04 DEPred=-2.09D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 1.0163D+00 4.2238D-01 Trust test= 1.00D+00 RLast= 1.41D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00296 0.01557 0.03788 0.04125 Eigenvalues --- 0.04370 0.04479 0.04600 0.04641 0.04798 Eigenvalues --- 0.04896 0.10958 0.12061 0.12334 0.12481 Eigenvalues --- 0.12864 0.14181 0.14642 0.14930 0.16709 Eigenvalues --- 0.17976 0.18483 0.21889 0.27863 0.28457 Eigenvalues --- 0.30531 0.33128 0.33253 0.33634 0.33796 Eigenvalues --- 0.34006 0.34191 0.34233 0.34667 0.35183 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.17669515D-07 EMin= 2.34982851D-03 Quartic linear search produced a step of 0.02837. Iteration 1 RMS(Cart)= 0.00088540 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000167 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89370 -0.00006 0.00001 -0.00021 -0.00020 2.89350 R2 2.06440 -0.00001 0.00000 -0.00003 -0.00003 2.06437 R3 2.06464 0.00000 -0.00001 0.00000 -0.00000 2.06464 R4 2.06030 -0.00001 -0.00000 0.00000 0.00000 2.06030 R5 2.89849 0.00002 0.00012 -0.00001 0.00010 2.89860 R6 2.90081 0.00002 0.00002 -0.00005 -0.00002 2.90078 R7 2.07430 0.00003 -0.00003 0.00016 0.00013 2.07443 R8 3.77166 0.00001 -0.00002 0.00014 0.00012 3.77178 R9 2.05272 -0.00000 -0.00001 -0.00002 -0.00003 2.05269 R10 2.05386 -0.00002 -0.00000 -0.00007 -0.00007 2.05379 R11 2.06428 -0.00001 0.00000 -0.00003 -0.00003 2.06425 R12 2.06611 0.00003 0.00000 0.00009 0.00009 2.06620 R13 2.06535 -0.00001 0.00000 -0.00004 -0.00004 2.06531 A1 1.91756 -0.00005 -0.00003 -0.00031 -0.00034 1.91722 A2 1.95526 0.00000 0.00003 -0.00004 -0.00001 1.95525 A3 1.93596 0.00001 -0.00000 0.00014 0.00014 1.93610 A4 1.88335 0.00003 -0.00000 0.00028 0.00028 1.88363 A5 1.88865 0.00001 0.00001 0.00000 0.00001 1.88866 A6 1.88093 -0.00001 -0.00000 -0.00006 -0.00006 1.88087 A7 2.00268 -0.00044 -0.00007 0.00040 0.00033 2.00300 A8 1.92308 0.00177 0.00059 -0.00024 0.00035 1.92343 A9 1.88956 -0.00139 -0.00052 -0.00020 -0.00072 1.88884 A10 1.93592 -0.00011 -0.00014 0.00014 -0.00000 1.93591 A11 1.82156 -0.00002 0.00009 -0.00038 -0.00029 1.82127 A12 1.88441 0.00005 0.00000 0.00027 0.00028 1.88469 A13 2.02207 -0.00000 0.00012 -0.00022 -0.00010 2.02197 A14 1.96044 -0.00094 -0.00036 0.00017 -0.00019 1.96025 A15 1.94698 0.00092 0.00036 -0.00023 0.00012 1.94711 A16 1.82780 -0.00164 -0.00060 -0.00032 -0.00092 1.82688 A17 1.78644 0.00172 0.00057 0.00027 0.00083 1.78726 A18 1.90814 0.00003 -0.00004 0.00035 0.00031 1.90845 A19 1.93533 0.00003 0.00001 0.00029 0.00030 1.93562 A20 1.93213 -0.00004 -0.00000 -0.00036 -0.00036 1.93177 A21 1.94720 -0.00000 0.00001 -0.00001 -0.00000 1.94720 A22 1.88038 0.00000 -0.00001 -0.00000 -0.00001 1.88037 A23 1.88159 -0.00000 -0.00001 0.00018 0.00017 1.88176 A24 1.88476 0.00001 0.00000 -0.00010 -0.00009 1.88467 D1 -2.99458 0.00073 0.00013 0.00156 0.00169 -2.99290 D2 1.08882 -0.00025 -0.00012 0.00126 0.00114 1.08996 D3 -0.96837 -0.00049 -0.00016 0.00119 0.00103 -0.96734 D4 -0.90145 0.00074 0.00012 0.00168 0.00180 -0.89965 D5 -3.10123 -0.00024 -0.00012 0.00137 0.00125 -3.09998 D6 1.12476 -0.00048 -0.00017 0.00130 0.00114 1.12590 D7 1.20121 0.00074 0.00014 0.00167 0.00181 1.20302 D8 -0.99857 -0.00024 -0.00011 0.00137 0.00126 -0.99732 D9 -3.05577 -0.00048 -0.00015 0.00130 0.00115 -3.05462 D10 -0.62832 -0.00464 -0.00000 0.00000 0.00000 -0.62832 D11 -2.72775 -0.00167 0.00101 0.00045 0.00146 -2.72629 D12 1.40597 -0.00171 0.00107 0.00004 0.00111 1.40708 D13 1.56480 -0.00268 0.00063 0.00011 0.00074 1.56554 D14 -0.53463 0.00029 0.00164 0.00056 0.00220 -0.53243 D15 -2.68409 0.00025 0.00170 0.00015 0.00184 -2.68225 D16 -2.69327 -0.00268 0.00062 0.00028 0.00090 -2.69237 D17 1.49049 0.00028 0.00163 0.00073 0.00236 1.49285 D18 -0.65898 0.00025 0.00168 0.00032 0.00201 -0.65697 D19 -0.95618 0.00046 0.00022 0.00055 0.00077 -0.95541 D20 1.12993 0.00046 0.00022 0.00049 0.00071 1.13064 D21 -3.05379 0.00044 0.00023 0.00012 0.00035 -3.05344 D22 3.09005 -0.00025 -0.00003 0.00010 0.00007 3.09012 D23 -1.10702 -0.00025 -0.00003 0.00005 0.00001 -1.10701 D24 0.99244 -0.00027 -0.00003 -0.00033 -0.00035 0.99209 D25 1.10419 -0.00019 -0.00006 0.00033 0.00026 1.10445 D26 -3.09289 -0.00019 -0.00007 0.00027 0.00021 -3.09268 D27 -0.99342 -0.00021 -0.00006 -0.00010 -0.00016 -0.99358 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.003127 0.001800 NO RMS Displacement 0.000886 0.001200 YES Predicted change in Energy=-2.856435D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070512 -1.096783 0.151332 2 6 0 0.134665 0.061313 1.131746 3 6 0 1.545499 0.157876 1.725869 4 35 0 2.454341 -1.579958 2.096979 5 6 0 -0.924981 0.010756 2.241209 6 1 0 -1.044367 -1.003201 -0.334693 7 1 0 0.694321 -1.113713 -0.628688 8 1 0 -0.038851 -2.055711 0.669149 9 1 0 -1.931892 -0.005535 1.818003 10 1 0 -0.804658 -0.889877 2.849385 11 1 0 -0.854654 0.877154 2.903685 12 1 0 0.005685 1.002988 0.582519 13 1 0 1.557595 0.683215 2.676543 14 1 0 2.235917 0.640383 1.039077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531175 0.000000 3 C 2.581633 1.533871 0.000000 4 Br 3.223955 3.001057 1.995942 0.000000 5 C 2.514826 1.535029 2.527943 3.737780 0.000000 6 H 1.092416 2.161886 3.507338 4.299609 2.770854 7 H 1.092560 2.189299 2.808093 3.277853 3.481793 8 H 1.090266 2.173912 2.920067 2.912223 2.743517 9 H 2.726417 2.178548 3.482447 4.668584 1.092354 10 H 2.803796 2.176551 2.807724 3.415172 1.093387 11 H 3.476601 2.187261 2.768636 4.199717 1.092915 12 H 2.144940 1.097741 2.095827 3.867960 2.145208 13 H 3.492251 2.190409 1.086236 2.502399 2.608621 14 H 3.020836 2.181552 1.086817 2.469165 3.439888 6 7 8 9 10 6 H 0.000000 7 H 1.766829 0.000000 8 H 1.768202 1.763316 0.000000 9 H 2.533206 3.756508 3.017729 0.000000 10 H 3.195099 3.793947 2.588254 1.765352 0.000000 11 H 3.749508 4.340568 3.776291 1.765867 1.768572 12 H 2.443088 2.534101 3.060249 2.509530 3.062397 13 H 4.322239 3.859890 3.752330 3.658959 2.843366 14 H 3.917764 2.869637 3.546877 4.288888 3.855386 11 12 13 14 11 H 0.000000 12 H 2.478674 0.000000 13 H 2.430669 2.625951 0.000000 14 H 3.617243 2.305182 1.772921 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8919481 1.5750122 1.4500087 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 332.6053438418 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 off. 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-13362/726568/Gau-385.chk" B after Tr= -0.000205 -0.000146 -0.000058 Rot= 1.000000 0.000003 -0.000086 -0.000084 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04600208 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001304873 0.002769708 -0.003552453 2 6 -0.002641516 -0.003950516 0.006917611 3 6 0.002747931 0.001204407 -0.006718783 4 35 -0.001408608 -0.000023625 0.003341445 5 6 -0.000010028 0.000009663 -0.000001790 6 1 -0.000001057 -0.000002339 0.000003070 7 1 0.000000297 -0.000001271 0.000003958 8 1 0.000000129 -0.000001714 -0.000000980 9 1 0.000002393 -0.000002566 0.000002925 10 1 0.000001705 -0.000004191 0.000002739 11 1 0.000002232 -0.000000771 -0.000000744 12 1 0.000001284 0.000004341 0.000002296 13 1 0.000005112 0.000000733 0.000001979 14 1 -0.000004747 -0.000001859 -0.000001273 ------------------------------------------------------------------- Cartesian Forces: Max 0.006917611 RMS 0.001950125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004565224 RMS 0.000936930 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 91 out of 101 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= -2.93D-07 DEPred=-2.86D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 6.69D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00235 0.00299 0.01533 0.03798 0.04118 Eigenvalues --- 0.04358 0.04472 0.04600 0.04634 0.04787 Eigenvalues --- 0.04887 0.10981 0.12060 0.12372 0.12487 Eigenvalues --- 0.12898 0.13972 0.14574 0.14919 0.16696 Eigenvalues --- 0.17957 0.18476 0.22053 0.27968 0.28486 Eigenvalues --- 0.30529 0.33089 0.33260 0.33623 0.33795 Eigenvalues --- 0.34008 0.34187 0.34237 0.34661 0.35164 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.85538089D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98912 0.01088 Iteration 1 RMS(Cart)= 0.00004644 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89350 0.00000 0.00000 0.00001 0.00001 2.89351 R2 2.06437 -0.00000 0.00000 -0.00000 -0.00000 2.06436 R3 2.06464 -0.00000 0.00000 -0.00001 -0.00001 2.06463 R4 2.06030 0.00000 -0.00000 0.00000 0.00000 2.06030 R5 2.89860 -0.00000 -0.00000 0.00000 -0.00000 2.89860 R6 2.90078 0.00000 0.00000 0.00002 0.00002 2.90080 R7 2.07443 0.00000 -0.00000 0.00001 0.00001 2.07444 R8 3.77178 0.00000 -0.00000 0.00003 0.00003 3.77181 R9 2.05269 0.00000 0.00000 0.00000 0.00000 2.05269 R10 2.05379 -0.00000 0.00000 -0.00001 -0.00001 2.05378 R11 2.06425 -0.00000 0.00000 -0.00001 -0.00001 2.06424 R12 2.06620 0.00001 -0.00000 0.00002 0.00002 2.06622 R13 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 A1 1.91722 -0.00000 0.00000 -0.00000 0.00000 1.91722 A2 1.95525 -0.00000 0.00000 -0.00001 -0.00001 1.95524 A3 1.93610 0.00000 -0.00000 0.00001 0.00001 1.93611 A4 1.88363 0.00000 -0.00000 0.00004 0.00003 1.88366 A5 1.88866 -0.00000 -0.00000 -0.00002 -0.00002 1.88865 A6 1.88087 -0.00000 0.00000 -0.00002 -0.00002 1.88085 A7 2.00300 -0.00048 -0.00000 0.00000 -0.00000 2.00300 A8 1.92343 0.00175 -0.00000 0.00003 0.00002 1.92346 A9 1.88884 -0.00135 0.00001 0.00002 0.00003 1.88887 A10 1.93591 -0.00008 0.00000 -0.00001 -0.00001 1.93590 A11 1.82127 -0.00001 0.00000 -0.00003 -0.00003 1.82124 A12 1.88469 0.00003 -0.00000 -0.00001 -0.00002 1.88467 A13 2.02197 -0.00003 0.00000 -0.00006 -0.00006 2.02192 A14 1.96025 -0.00093 0.00000 0.00008 0.00008 1.96033 A15 1.94711 0.00094 -0.00000 -0.00003 -0.00003 1.94707 A16 1.82688 -0.00158 0.00001 -0.00002 -0.00001 1.82687 A17 1.78726 0.00167 -0.00001 0.00001 0.00000 1.78727 A18 1.90845 0.00001 -0.00000 0.00002 0.00002 1.90847 A19 1.93562 0.00000 -0.00000 0.00003 0.00003 1.93565 A20 1.93177 -0.00000 0.00000 -0.00002 -0.00002 1.93175 A21 1.94720 -0.00000 0.00000 -0.00002 -0.00002 1.94718 A22 1.88037 -0.00000 0.00000 -0.00001 -0.00001 1.88036 A23 1.88176 0.00000 -0.00000 0.00003 0.00003 1.88179 A24 1.88467 0.00000 0.00000 -0.00001 -0.00001 1.88466 D1 -2.99290 0.00072 -0.00002 -0.00002 -0.00004 -2.99293 D2 1.08996 -0.00025 -0.00001 -0.00003 -0.00004 1.08992 D3 -0.96734 -0.00048 -0.00001 -0.00004 -0.00005 -0.96739 D4 -0.89965 0.00073 -0.00002 0.00002 -0.00000 -0.89965 D5 -3.09998 -0.00025 -0.00001 0.00001 -0.00000 -3.09999 D6 1.12590 -0.00047 -0.00001 -0.00000 -0.00001 1.12589 D7 1.20302 0.00072 -0.00002 -0.00000 -0.00002 1.20299 D8 -0.99732 -0.00025 -0.00001 -0.00001 -0.00003 -0.99734 D9 -3.05462 -0.00048 -0.00001 -0.00002 -0.00003 -3.05465 D10 -0.62832 -0.00457 -0.00000 0.00000 -0.00000 -0.62832 D11 -2.72629 -0.00167 -0.00002 0.00000 -0.00001 -2.72630 D12 1.40708 -0.00171 -0.00001 -0.00005 -0.00006 1.40701 D13 1.56554 -0.00264 -0.00001 0.00002 0.00002 1.56556 D14 -0.53243 0.00025 -0.00002 0.00003 0.00001 -0.53242 D15 -2.68225 0.00022 -0.00002 -0.00002 -0.00004 -2.68229 D16 -2.69237 -0.00265 -0.00001 -0.00001 -0.00002 -2.69239 D17 1.49285 0.00024 -0.00003 -0.00000 -0.00003 1.49282 D18 -0.65697 0.00021 -0.00002 -0.00006 -0.00008 -0.65705 D19 -0.95541 0.00043 -0.00001 0.00009 0.00008 -0.95534 D20 1.13064 0.00043 -0.00001 0.00008 0.00007 1.13072 D21 -3.05344 0.00043 -0.00000 0.00004 0.00004 -3.05340 D22 3.09012 -0.00023 -0.00000 0.00007 0.00007 3.09019 D23 -1.10701 -0.00023 -0.00000 0.00006 0.00006 -1.10695 D24 0.99209 -0.00023 0.00000 0.00003 0.00003 0.99212 D25 1.10445 -0.00020 -0.00000 0.00012 0.00012 1.10456 D26 -3.09268 -0.00020 -0.00000 0.00011 0.00011 -3.09257 D27 -0.99358 -0.00020 0.00000 0.00008 0.00008 -0.99350 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000159 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-7.848327D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5312 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0924 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0926 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0903 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5339 -DE/DX = 0.0 ! ! R6 R(2,5) 1.535 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0977 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9959 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0862 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0924 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0934 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.8488 -DE/DX = 0.0 ! ! A2 A(2,1,7) 112.0275 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.9303 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.9239 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.2124 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.7657 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7637 -DE/DX = -0.0005 ! ! A8 A(1,2,5) 110.2047 -DE/DX = 0.0017 ! ! A9 A(1,2,12) 108.2227 -DE/DX = -0.0013 ! ! A10 A(3,2,5) 110.9197 -DE/DX = -0.0001 ! ! A11 A(3,2,12) 104.351 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.9846 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.8506 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.3142 -DE/DX = -0.0009 ! ! A15 A(2,3,14) 111.5609 -DE/DX = 0.0009 ! ! A16 A(4,3,13) 104.6724 -DE/DX = -0.0016 ! ! A17 A(4,3,14) 102.4027 -DE/DX = 0.0017 ! ! A18 A(13,3,14) 109.3462 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.9031 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.6823 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.5662 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.7373 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.817 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9835 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -171.4803 -DE/DX = 0.0007 ! ! D2 D(6,1,2,5) 62.45 -DE/DX = -0.0002 ! ! D3 D(6,1,2,12) -55.4247 -DE/DX = -0.0005 ! ! D4 D(7,1,2,3) -51.5462 -DE/DX = 0.0007 ! ! D5 D(7,1,2,5) -177.6159 -DE/DX = -0.0002 ! ! D6 D(7,1,2,12) 64.5094 -DE/DX = -0.0005 ! ! D7 D(8,1,2,3) 68.9277 -DE/DX = 0.0007 ! ! D8 D(8,1,2,5) -57.142 -DE/DX = -0.0002 ! ! D9 D(8,1,2,12) -175.0167 -DE/DX = -0.0005 ! ! D10 D(1,2,3,4) -36.0002 -DE/DX = -0.0046 ! ! D11 D(1,2,3,13) -156.2049 -DE/DX = -0.0017 ! ! D12 D(1,2,3,14) 80.6196 -DE/DX = -0.0017 ! ! D13 D(5,2,3,4) 89.6988 -DE/DX = -0.0026 ! ! D14 D(5,2,3,13) -30.5059 -DE/DX = 0.0003 ! ! D15 D(5,2,3,14) -153.6814 -DE/DX = 0.0002 ! ! D16 D(12,2,3,4) -154.2614 -DE/DX = -0.0026 ! ! D17 D(12,2,3,13) 85.5339 -DE/DX = 0.0002 ! ! D18 D(12,2,3,14) -37.6416 -DE/DX = 0.0002 ! ! D19 D(1,2,5,9) -54.7412 -DE/DX = 0.0004 ! ! D20 D(1,2,5,10) 64.7812 -DE/DX = 0.0004 ! ! D21 D(1,2,5,11) -174.9495 -DE/DX = 0.0004 ! ! D22 D(3,2,5,9) 177.0506 -DE/DX = -0.0002 ! ! D23 D(3,2,5,10) -63.427 -DE/DX = -0.0002 ! ! D24 D(3,2,5,11) 56.8424 -DE/DX = -0.0002 ! ! D25 D(12,2,5,9) 63.2802 -DE/DX = -0.0002 ! ! D26 D(12,2,5,10) -177.1974 -DE/DX = -0.0002 ! ! D27 D(12,2,5,11) -56.928 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00771664 RMS(Int)= 0.00622935 Iteration 2 RMS(Cart)= 0.00007671 RMS(Int)= 0.00622916 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00622916 Iteration 1 RMS(Cart)= 0.00485050 RMS(Int)= 0.00391744 Iteration 2 RMS(Cart)= 0.00304946 RMS(Int)= 0.00435050 Iteration 3 RMS(Cart)= 0.00191710 RMS(Int)= 0.00498471 Iteration 4 RMS(Cart)= 0.00120521 RMS(Int)= 0.00547911 Iteration 5 RMS(Cart)= 0.00075766 RMS(Int)= 0.00581779 Iteration 6 RMS(Cart)= 0.00047630 RMS(Int)= 0.00603976 Iteration 7 RMS(Cart)= 0.00029942 RMS(Int)= 0.00618247 Iteration 8 RMS(Cart)= 0.00018823 RMS(Int)= 0.00627335 Iteration 9 RMS(Cart)= 0.00011833 RMS(Int)= 0.00633092 Iteration 10 RMS(Cart)= 0.00007439 RMS(Int)= 0.00636728 Iteration 11 RMS(Cart)= 0.00004676 RMS(Int)= 0.00639020 Iteration 12 RMS(Cart)= 0.00002940 RMS(Int)= 0.00640463 Iteration 13 RMS(Cart)= 0.00001848 RMS(Int)= 0.00641372 Iteration 14 RMS(Cart)= 0.00001162 RMS(Int)= 0.00641943 Iteration 15 RMS(Cart)= 0.00000730 RMS(Int)= 0.00642303 Iteration 16 RMS(Cart)= 0.00000459 RMS(Int)= 0.00642529 Iteration 17 RMS(Cart)= 0.00000289 RMS(Int)= 0.00642671 Iteration 18 RMS(Cart)= 0.00000181 RMS(Int)= 0.00642760 Iteration 19 RMS(Cart)= 0.00000114 RMS(Int)= 0.00642816 Iteration 20 RMS(Cart)= 0.00000072 RMS(Int)= 0.00642851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074652 -1.099857 0.165605 2 6 0 0.141740 0.069298 1.130389 3 6 0 1.547085 0.160788 1.738187 4 35 0 2.478440 -1.577899 2.044476 5 6 0 -0.929247 0.010311 2.228516 6 1 0 -1.047931 -1.003856 -0.321102 7 1 0 0.689511 -1.134191 -0.614511 8 1 0 -0.051437 -2.052061 0.696146 9 1 0 -1.931693 -0.005651 1.794831 10 1 0 -0.813327 -0.893510 2.832824 11 1 0 -0.867564 0.873085 2.896564 12 1 0 0.018122 1.015206 0.587221 13 1 0 1.564955 0.679958 2.692159 14 1 0 2.234107 0.647284 1.050810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531194 0.000000 3 C 2.586942 1.533878 0.000000 4 Br 3.205770 3.001496 1.996063 0.000000 5 C 2.493674 1.535049 2.528890 3.764122 0.000000 6 H 1.092415 2.161898 3.511577 4.284947 2.746484 7 H 1.092568 2.189318 2.819147 3.235329 3.465987 8 H 1.090278 2.173947 2.921955 2.905701 2.715159 9 H 2.701900 2.178584 3.483218 4.688663 1.092354 10 H 2.775297 2.176565 2.807369 3.453348 1.093398 11 H 3.461119 2.187268 2.771233 4.234279 1.092918 12 H 2.158670 1.097750 2.095824 3.860175 2.145034 13 H 3.498503 2.199447 1.086241 2.520291 2.623820 14 H 3.027616 2.172187 1.086814 2.449186 3.435045 6 7 8 9 10 6 H 0.000000 7 H 1.766856 0.000000 8 H 1.768199 1.763324 0.000000 9 H 2.500924 3.734869 2.988355 0.000000 10 H 3.164563 3.768364 2.547177 1.765352 0.000000 11 H 3.729451 4.333738 3.750250 1.765889 1.768576 12 H 2.457260 2.552416 3.069988 2.510428 3.062227 13 H 4.329219 3.871899 3.749762 3.674480 2.855138 14 H 3.921756 2.886645 3.554709 4.281797 3.851814 11 12 13 14 11 H 0.000000 12 H 2.477439 0.000000 13 H 2.448720 2.633599 0.000000 14 H 3.616373 2.293658 1.772811 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9726991 1.5698103 1.4447008 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 332.6706455345 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.56D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.020595 0.018960 -0.005219 Rot= 0.999973 -0.004195 -0.005567 -0.002182 Ang= -0.84 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) = -2732.04500564 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003115075 0.003928319 -0.005836710 2 6 -0.005452204 -0.005861322 0.009856308 3 6 0.004805384 0.000917042 -0.011054637 4 35 -0.001667700 -0.000252632 0.005136330 5 6 0.000123320 0.001817860 0.001429059 6 1 0.000061559 0.000164873 0.000057778 7 1 -0.000141093 -0.000350894 -0.000238515 8 1 0.000056678 0.000318939 0.000113203 9 1 0.000060882 0.000058464 0.000028167 10 1 0.000081946 0.000032986 -0.000030308 11 1 -0.000230220 0.000023594 0.000308401 12 1 -0.000222563 -0.001006108 -0.000983689 13 1 -0.000402371 -0.001285379 0.000546614 14 1 -0.000188694 0.001494259 0.000667999 ------------------------------------------------------------------- Cartesian Forces: Max 0.011054637 RMS 0.003118806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007200125 RMS 0.001586835 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 92 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00235 0.00299 0.01529 0.03803 0.04118 Eigenvalues --- 0.04360 0.04470 0.04600 0.04634 0.04787 Eigenvalues --- 0.04880 0.10990 0.12060 0.12375 0.12489 Eigenvalues --- 0.12905 0.13970 0.14567 0.14924 0.16685 Eigenvalues --- 0.17947 0.18473 0.22067 0.27963 0.28479 Eigenvalues --- 0.30517 0.33088 0.33260 0.33624 0.33797 Eigenvalues --- 0.34008 0.34186 0.34237 0.34661 0.35167 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.21224806D-04 EMin= 2.34519110D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02060577 RMS(Int)= 0.00035478 Iteration 2 RMS(Cart)= 0.00035621 RMS(Int)= 0.00005699 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00005699 Iteration 1 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000295 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89354 0.00018 0.00000 0.00046 0.00046 2.89400 R2 2.06436 -0.00007 0.00000 0.00002 0.00002 2.06438 R3 2.06465 0.00008 0.00000 -0.00055 -0.00055 2.06411 R4 2.06033 -0.00022 0.00000 0.00003 0.00003 2.06035 R5 2.89861 0.00052 0.00000 0.00411 0.00411 2.90272 R6 2.90082 0.00114 0.00000 0.00104 0.00104 2.90186 R7 2.07445 -0.00036 0.00000 -0.00064 -0.00064 2.07380 R8 3.77201 0.00023 0.00000 0.00001 0.00001 3.77202 R9 2.05270 -0.00014 0.00000 -0.00011 -0.00011 2.05258 R10 2.05378 0.00013 0.00000 -0.00035 -0.00035 2.05344 R11 2.06425 -0.00007 0.00000 -0.00016 -0.00016 2.06409 R12 2.06622 -0.00004 0.00000 0.00052 0.00052 2.06674 R13 2.06532 0.00019 0.00000 -0.00008 -0.00008 2.06524 A1 1.91722 -0.00029 0.00000 -0.00114 -0.00114 1.91608 A2 1.95524 0.00076 0.00000 0.00072 0.00072 1.95597 A3 1.93611 -0.00046 0.00000 0.00020 0.00020 1.93631 A4 1.88366 -0.00018 0.00000 0.00070 0.00070 1.88437 A5 1.88864 0.00026 0.00000 -0.00012 -0.00012 1.88852 A6 1.88085 -0.00010 0.00000 -0.00036 -0.00036 1.88050 A7 2.00942 -0.00118 0.00000 -0.00227 -0.00234 2.00708 A8 1.89949 0.00463 0.00000 0.02161 0.02163 1.92112 A9 1.90737 -0.00273 0.00000 -0.01836 -0.01836 1.88901 A10 1.93698 -0.00161 0.00000 -0.00488 -0.00493 1.93205 A11 1.82125 0.00094 0.00000 0.00246 0.00239 1.82364 A12 1.88442 -0.00031 0.00000 -0.00011 -0.00001 1.88441 A13 2.02233 0.00116 0.00000 0.00368 0.00348 2.02581 A14 1.97314 -0.00216 0.00000 -0.01122 -0.01127 1.96187 A15 1.93398 0.00170 0.00000 0.01221 0.01211 1.94609 A16 1.84823 -0.00293 0.00000 -0.02208 -0.02222 1.82601 A17 1.76401 0.00250 0.00000 0.02090 0.02067 1.78468 A18 1.90827 0.00005 0.00000 -0.00139 -0.00133 1.90694 A19 1.93565 -0.00006 0.00000 0.00087 0.00087 1.93652 A20 1.93176 -0.00019 0.00000 -0.00056 -0.00056 1.93120 A21 1.94718 0.00050 0.00000 -0.00016 -0.00016 1.94702 A22 1.88036 0.00008 0.00000 -0.00031 -0.00031 1.88004 A23 1.88179 -0.00019 0.00000 0.00027 0.00027 1.88206 A24 1.88466 -0.00016 0.00000 -0.00013 -0.00013 1.88453 D1 -3.00298 0.00067 0.00000 0.00300 0.00298 -3.00000 D2 1.09331 -0.00007 0.00000 -0.00642 -0.00648 1.08683 D3 -0.96075 -0.00081 0.00000 -0.00826 -0.00818 -0.96893 D4 -0.90970 0.00075 0.00000 0.00359 0.00357 -0.90613 D5 -3.09659 0.00001 0.00000 -0.00583 -0.00589 -3.10249 D6 1.13253 -0.00072 0.00000 -0.00767 -0.00759 1.12494 D7 1.19295 0.00082 0.00000 0.00376 0.00375 1.19670 D8 -0.99394 0.00008 0.00000 -0.00566 -0.00572 -0.99966 D9 -3.04800 -0.00065 0.00000 -0.00749 -0.00742 -3.05542 D10 -0.56549 -0.00720 0.00000 0.00000 0.00000 -0.56549 D11 -2.70338 -0.00229 0.00000 0.03692 0.03688 -2.66650 D12 1.43060 -0.00206 0.00000 0.03772 0.03780 1.46841 D13 1.60182 -0.00320 0.00000 0.02343 0.02339 1.62522 D14 -0.53607 0.00172 0.00000 0.06035 0.06027 -0.47579 D15 -2.68527 0.00194 0.00000 0.06115 0.06120 -2.62407 D16 -2.65590 -0.00380 0.00000 0.02236 0.02237 -2.63354 D17 1.48939 0.00112 0.00000 0.05927 0.05925 1.54864 D18 -0.65981 0.00134 0.00000 0.06007 0.06017 -0.59964 D19 -0.96124 0.00057 0.00000 0.00902 0.00901 -0.95224 D20 1.12481 0.00051 0.00000 0.00883 0.00882 1.13362 D21 -3.05932 0.00052 0.00000 0.00819 0.00817 -3.05114 D22 3.09336 -0.00019 0.00000 -0.00065 -0.00067 3.09268 D23 -1.10378 -0.00025 0.00000 -0.00084 -0.00086 -1.10464 D24 0.99528 -0.00024 0.00000 -0.00149 -0.00150 0.99378 D25 1.10730 -0.00029 0.00000 -0.00097 -0.00094 1.10636 D26 -3.08983 -0.00035 0.00000 -0.00116 -0.00113 -3.09096 D27 -0.99077 -0.00035 0.00000 -0.00180 -0.00177 -0.99254 Item Value Threshold Converged? Maximum Force 0.001887 0.000450 NO RMS Force 0.000585 0.000300 NO Maximum Displacement 0.079563 0.001800 NO RMS Displacement 0.020609 0.001200 NO Predicted change in Energy=-2.147430D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072708 -1.106316 0.158186 2 6 0 0.136771 0.059580 1.128809 3 6 0 1.545260 0.155132 1.734186 4 35 0 2.492107 -1.576926 2.030406 5 6 0 -0.927943 0.022443 2.234734 6 1 0 -1.046258 -1.012034 -0.328332 7 1 0 0.692124 -1.133997 -0.621135 8 1 0 -0.045826 -2.060945 0.684206 9 1 0 -1.933446 0.004328 1.808483 10 1 0 -0.811882 -0.872940 2.851933 11 1 0 -0.857560 0.894758 2.889329 12 1 0 0.013377 0.996798 0.571401 13 1 0 1.545833 0.637855 2.707205 14 1 0 2.228260 0.681171 1.072703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531439 0.000000 3 C 2.587054 1.536051 0.000000 4 Br 3.210133 3.006432 1.996069 0.000000 5 C 2.513479 1.535599 2.526834 3.781068 0.000000 6 H 1.092423 2.161290 3.511726 4.289845 2.766487 7 H 1.092280 2.189828 2.817309 3.235242 3.481086 8 H 1.090292 2.174314 2.923185 2.913354 2.742768 9 H 2.723850 2.179635 3.482766 4.704799 1.092270 10 H 2.803055 2.176854 2.803999 3.476614 1.093671 11 H 3.475548 2.187612 2.766757 4.250557 1.092877 12 H 2.145052 1.097409 2.099318 3.859644 2.145257 13 H 3.487020 2.193443 1.086180 2.501748 2.592592 14 H 3.053835 2.182625 1.086631 2.466944 3.427223 6 7 8 9 10 6 H 0.000000 7 H 1.767082 0.000000 8 H 1.768138 1.762872 0.000000 9 H 2.527067 3.753990 3.015370 0.000000 10 H 3.191922 3.793730 2.587903 1.765302 0.000000 11 H 3.744970 4.340590 3.775931 1.765963 1.768683 12 H 2.442898 2.534389 3.060396 2.511073 3.062319 13 H 4.319208 3.866022 3.729534 3.648896 2.803974 14 H 3.943642 2.919526 3.583518 4.280104 3.850115 11 12 13 14 11 H 0.000000 12 H 2.478252 0.000000 13 H 2.423937 2.653096 0.000000 14 H 3.587205 2.292735 1.771773 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9653900 1.5644864 1.4351991 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 332.2298223749 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.67D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.004150 -0.003392 -0.002688 Rot= 0.999997 -0.000292 -0.002085 -0.000954 Ang= -0.26 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04522216 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001367744 0.002834152 -0.003507389 2 6 -0.002929435 -0.004033377 0.007262821 3 6 0.003014681 0.001389727 -0.006998991 4 35 -0.001418948 -0.000166285 0.003441756 5 6 0.000142630 -0.000114834 0.000025886 6 1 0.000011900 0.000039117 -0.000031915 7 1 0.000004047 0.000011514 -0.000061141 8 1 -0.000004897 0.000021982 0.000022161 9 1 -0.000040769 0.000038170 -0.000042800 10 1 -0.000010011 0.000070229 -0.000049951 11 1 -0.000035086 0.000009004 0.000011343 12 1 -0.000034979 -0.000091791 -0.000062066 13 1 -0.000111419 -0.000060029 -0.000024413 14 1 0.000044542 0.000052420 0.000014697 ------------------------------------------------------------------- Cartesian Forces: Max 0.007262821 RMS 0.002034150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004706585 RMS 0.000966556 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 92 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.17D-04 DEPred=-2.15D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 1.0163D+00 4.3450D-01 Trust test= 1.01D+00 RLast= 1.45D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00299 0.01522 0.03781 0.04118 Eigenvalues --- 0.04367 0.04455 0.04600 0.04635 0.04785 Eigenvalues --- 0.04887 0.10982 0.12060 0.12356 0.12497 Eigenvalues --- 0.12945 0.13982 0.14562 0.14919 0.16661 Eigenvalues --- 0.18013 0.18414 0.21893 0.27980 0.28586 Eigenvalues --- 0.30506 0.33084 0.33259 0.33625 0.33801 Eigenvalues --- 0.34005 0.34190 0.34236 0.34656 0.35160 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.09966219D-06 EMin= 2.34502797D-03 Quartic linear search produced a step of 0.03517. Iteration 1 RMS(Cart)= 0.00119027 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89400 -0.00013 0.00002 -0.00037 -0.00035 2.89365 R2 2.06438 0.00001 0.00000 0.00005 0.00005 2.06443 R3 2.06411 0.00005 -0.00002 0.00015 0.00013 2.06424 R4 2.06035 -0.00001 0.00000 0.00001 0.00001 2.06036 R5 2.90272 0.00007 0.00014 0.00015 0.00029 2.90301 R6 2.90186 -0.00008 0.00004 -0.00046 -0.00042 2.90144 R7 2.07380 -0.00004 -0.00002 -0.00013 -0.00015 2.07365 R8 3.77202 -0.00002 0.00000 -0.00045 -0.00045 3.77158 R9 2.05258 -0.00005 -0.00000 -0.00008 -0.00009 2.05250 R10 2.05344 0.00004 -0.00001 0.00007 0.00006 2.05349 R11 2.06409 0.00005 -0.00001 0.00018 0.00018 2.06427 R12 2.06674 -0.00009 0.00002 -0.00028 -0.00026 2.06648 R13 2.06524 0.00001 -0.00000 0.00005 0.00005 2.06528 A1 1.91608 -0.00003 -0.00004 -0.00014 -0.00018 1.91589 A2 1.95597 0.00003 0.00003 0.00011 0.00013 1.95610 A3 1.93631 -0.00003 0.00001 0.00003 0.00004 1.93635 A4 1.88437 -0.00002 0.00002 -0.00049 -0.00046 1.88390 A5 1.88852 0.00003 -0.00000 0.00022 0.00022 1.88874 A6 1.88050 0.00002 -0.00001 0.00027 0.00025 1.88075 A7 2.00708 -0.00046 -0.00008 0.00017 0.00008 2.00716 A8 1.92112 0.00176 0.00076 -0.00076 0.00000 1.92113 A9 1.88901 -0.00141 -0.00065 -0.00039 -0.00104 1.88797 A10 1.93205 -0.00007 -0.00017 0.00056 0.00038 1.93243 A11 1.82364 0.00001 0.00008 0.00028 0.00036 1.82400 A12 1.88441 0.00004 -0.00000 0.00019 0.00019 1.88460 A13 2.02581 0.00015 0.00012 0.00059 0.00071 2.02652 A14 1.96187 -0.00116 -0.00040 -0.00132 -0.00172 1.96016 A15 1.94609 0.00104 0.00043 0.00039 0.00081 1.94690 A16 1.82601 -0.00163 -0.00078 0.00024 -0.00054 1.82547 A17 1.78468 0.00163 0.00073 -0.00002 0.00070 1.78538 A18 1.90694 0.00006 -0.00005 0.00023 0.00018 1.90712 A19 1.93652 -0.00005 0.00003 -0.00045 -0.00042 1.93610 A20 1.93120 0.00001 -0.00002 0.00021 0.00019 1.93139 A21 1.94702 0.00005 -0.00001 0.00036 0.00036 1.94738 A22 1.88004 0.00002 -0.00001 0.00019 0.00017 1.88022 A23 1.88206 -0.00002 0.00001 -0.00040 -0.00039 1.88167 A24 1.88453 -0.00001 -0.00000 0.00010 0.00009 1.88462 D1 -3.00000 0.00076 0.00010 0.00165 0.00175 -2.99824 D2 1.08683 -0.00025 -0.00023 0.00139 0.00116 1.08799 D3 -0.96893 -0.00046 -0.00029 0.00183 0.00154 -0.96739 D4 -0.90613 0.00073 0.00013 0.00100 0.00113 -0.90500 D5 -3.10249 -0.00028 -0.00021 0.00075 0.00054 -3.10195 D6 1.12494 -0.00049 -0.00027 0.00118 0.00092 1.12586 D7 1.19670 0.00076 0.00013 0.00144 0.00157 1.19827 D8 -0.99966 -0.00026 -0.00020 0.00119 0.00099 -0.99867 D9 -3.05542 -0.00047 -0.00026 0.00162 0.00136 -3.05406 D10 -0.56549 -0.00471 0.00000 0.00000 0.00000 -0.56549 D11 -2.66650 -0.00169 0.00130 0.00028 0.00158 -2.66492 D12 1.46841 -0.00169 0.00133 0.00067 0.00201 1.47041 D13 1.62522 -0.00274 0.00082 -0.00043 0.00039 1.62561 D14 -0.47579 0.00027 0.00212 -0.00014 0.00197 -0.47382 D15 -2.62407 0.00027 0.00215 0.00025 0.00240 -2.62167 D16 -2.63354 -0.00272 0.00079 0.00021 0.00099 -2.63254 D17 1.54864 0.00029 0.00208 0.00049 0.00257 1.55121 D18 -0.59964 0.00029 0.00212 0.00088 0.00300 -0.59664 D19 -0.95224 0.00045 0.00032 -0.00184 -0.00152 -0.95376 D20 1.13362 0.00045 0.00031 -0.00177 -0.00146 1.13216 D21 -3.05114 0.00047 0.00029 -0.00127 -0.00098 -3.05212 D22 3.09268 -0.00024 -0.00002 -0.00190 -0.00193 3.09076 D23 -1.10464 -0.00024 -0.00003 -0.00183 -0.00186 -1.10650 D24 0.99378 -0.00022 -0.00005 -0.00133 -0.00138 0.99240 D25 1.10636 -0.00024 -0.00003 -0.00263 -0.00266 1.10370 D26 -3.09096 -0.00024 -0.00004 -0.00256 -0.00260 -3.09356 D27 -0.99254 -0.00022 -0.00006 -0.00206 -0.00212 -0.99466 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.003690 0.001800 NO RMS Displacement 0.001190 0.001200 YES Predicted change in Energy=-7.715142D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072958 -1.106589 0.158552 2 6 0 0.136825 0.059211 1.128932 3 6 0 1.545714 0.155087 1.733715 4 35 0 2.494060 -1.575860 2.030047 5 6 0 -0.927670 0.022435 2.234770 6 1 0 -1.046073 -1.011319 -0.328698 7 1 0 0.692116 -1.134961 -0.620606 8 1 0 -0.047260 -2.061144 0.684774 9 1 0 -1.933146 0.006072 1.808144 10 1 0 -0.812868 -0.873489 2.851177 11 1 0 -0.856710 0.894190 2.890087 12 1 0 0.013027 0.995740 0.570614 13 1 0 1.544586 0.636633 2.707264 14 1 0 2.228468 0.682902 1.073342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531253 0.000000 3 C 2.587095 1.536204 0.000000 4 Br 3.211275 3.006995 1.995833 0.000000 5 C 2.513147 1.535375 2.527110 3.782154 0.000000 6 H 1.092448 2.161011 3.511611 4.291261 2.766592 7 H 1.092351 2.189813 2.817034 3.235329 3.480868 8 H 1.090296 2.174183 2.923957 2.916087 2.742063 9 H 2.723870 2.179204 3.482846 4.706580 1.092364 10 H 2.802147 2.176688 2.805281 3.478987 1.093534 11 H 3.475438 2.187686 2.766788 4.250703 1.092901 12 H 2.144056 1.097330 2.099674 3.859870 2.145145 13 H 3.485858 2.192336 1.086134 2.501050 2.590857 14 H 3.055434 2.183358 1.086661 2.467352 3.427293 6 7 8 9 10 6 H 0.000000 7 H 1.766861 0.000000 8 H 1.768300 1.763096 0.000000 9 H 2.527464 3.754036 3.015279 0.000000 10 H 3.191392 3.792970 2.586500 1.765380 0.000000 11 H 3.745317 4.340655 3.775264 1.765805 1.768651 12 H 2.441053 2.533783 3.059609 2.509684 3.062203 13 H 4.317908 3.865226 3.728598 3.647005 2.803350 14 H 3.944454 2.921381 3.586044 4.279844 3.851334 11 12 13 14 11 H 0.000000 12 H 2.479256 0.000000 13 H 2.421979 2.653282 0.000000 14 H 3.586576 2.293203 1.771874 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9681561 1.5636529 1.4344395 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 332.2010779480 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.67D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000180 -0.000707 0.000174 Rot= 1.000000 0.000072 -0.000149 -0.000229 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04522292 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001357309 0.002743016 -0.003600646 2 6 -0.002753734 -0.004040901 0.007061485 3 6 0.002822070 0.001496240 -0.006796701 4 35 -0.001437635 -0.000211111 0.003361813 5 6 0.000013888 -0.000011614 0.000004714 6 1 0.000001368 -0.000002306 -0.000002948 7 1 -0.000001909 0.000004933 -0.000002640 8 1 0.000004274 0.000001112 -0.000001409 9 1 -0.000001378 0.000002909 -0.000005440 10 1 -0.000001777 0.000005929 -0.000000918 11 1 -0.000004906 0.000001343 0.000000476 12 1 -0.000000858 0.000006577 -0.000005595 13 1 0.000000352 0.000001579 -0.000007879 14 1 0.000002936 0.000002294 -0.000004312 ------------------------------------------------------------------- Cartesian Forces: Max 0.007061485 RMS 0.001987577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004612189 RMS 0.000945844 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 92 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.61D-07 DEPred=-7.72D-07 R= 9.86D-01 Trust test= 9.86D-01 RLast= 9.39D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00233 0.00307 0.01479 0.03806 0.04114 Eigenvalues --- 0.04338 0.04457 0.04600 0.04629 0.04767 Eigenvalues --- 0.04895 0.10986 0.12060 0.12400 0.12497 Eigenvalues --- 0.12986 0.13784 0.14575 0.14928 0.16663 Eigenvalues --- 0.18058 0.18403 0.22349 0.28134 0.28731 Eigenvalues --- 0.30588 0.33083 0.33269 0.33604 0.33746 Eigenvalues --- 0.33991 0.34193 0.34233 0.34652 0.35092 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.48805880D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95462 0.04538 Iteration 1 RMS(Cart)= 0.00020977 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000046 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89365 0.00001 0.00002 0.00002 0.00003 2.89368 R2 2.06443 0.00000 -0.00000 0.00000 0.00000 2.06443 R3 2.06424 0.00000 -0.00001 0.00001 0.00001 2.06425 R4 2.06036 -0.00000 -0.00000 -0.00001 -0.00001 2.06035 R5 2.90301 -0.00000 -0.00001 0.00001 -0.00000 2.90301 R6 2.90144 -0.00001 0.00002 -0.00005 -0.00003 2.90141 R7 2.07365 0.00001 0.00001 0.00002 0.00003 2.07368 R8 3.77158 -0.00000 0.00002 -0.00001 0.00001 3.77159 R9 2.05250 -0.00001 0.00000 -0.00002 -0.00002 2.05248 R10 2.05349 0.00001 -0.00000 0.00002 0.00002 2.05351 R11 2.06427 0.00000 -0.00001 0.00002 0.00001 2.06428 R12 2.06648 -0.00001 0.00001 -0.00003 -0.00002 2.06646 R13 2.06528 0.00000 -0.00000 0.00001 0.00001 2.06529 A1 1.91589 0.00001 0.00001 0.00002 0.00003 1.91592 A2 1.95610 -0.00000 -0.00001 -0.00005 -0.00006 1.95604 A3 1.93635 0.00000 -0.00000 0.00003 0.00003 1.93638 A4 1.88390 -0.00000 0.00002 -0.00007 -0.00005 1.88385 A5 1.88874 -0.00000 -0.00001 0.00004 0.00003 1.88877 A6 1.88075 0.00000 -0.00001 0.00003 0.00002 1.88077 A7 2.00716 -0.00049 -0.00000 -0.00003 -0.00003 2.00713 A8 1.92113 0.00176 -0.00000 0.00004 0.00004 1.92116 A9 1.88797 -0.00136 0.00005 -0.00009 -0.00004 1.88793 A10 1.93243 -0.00008 -0.00002 0.00007 0.00005 1.93248 A11 1.82400 -0.00000 -0.00002 0.00002 0.00000 1.82400 A12 1.88460 0.00002 -0.00001 -0.00001 -0.00002 1.88458 A13 2.02652 -0.00004 -0.00003 -0.00007 -0.00010 2.02641 A14 1.96016 -0.00094 0.00008 -0.00004 0.00003 1.96019 A15 1.94690 0.00096 -0.00004 0.00004 -0.00000 1.94690 A16 1.82547 -0.00158 0.00002 0.00004 0.00006 1.82553 A17 1.78538 0.00168 -0.00003 0.00003 0.00000 1.78538 A18 1.90712 0.00001 -0.00001 0.00002 0.00001 1.90713 A19 1.93610 -0.00001 0.00002 -0.00010 -0.00008 1.93602 A20 1.93139 0.00001 -0.00001 0.00008 0.00007 1.93146 A21 1.94738 0.00000 -0.00002 0.00004 0.00002 1.94740 A22 1.88022 0.00000 -0.00001 0.00003 0.00003 1.88024 A23 1.88167 -0.00000 0.00002 -0.00006 -0.00005 1.88163 A24 1.88462 -0.00000 -0.00000 0.00001 0.00000 1.88463 D1 -2.99824 0.00074 -0.00008 -0.00030 -0.00038 -2.99862 D2 1.08799 -0.00025 -0.00005 -0.00040 -0.00045 1.08754 D3 -0.96739 -0.00048 -0.00007 -0.00035 -0.00042 -0.96781 D4 -0.90500 0.00074 -0.00005 -0.00040 -0.00045 -0.90545 D5 -3.10195 -0.00026 -0.00002 -0.00051 -0.00053 -3.10248 D6 1.12586 -0.00049 -0.00004 -0.00046 -0.00050 1.12536 D7 1.19827 0.00073 -0.00007 -0.00038 -0.00045 1.19782 D8 -0.99867 -0.00026 -0.00004 -0.00048 -0.00052 -0.99920 D9 -3.05406 -0.00049 -0.00006 -0.00043 -0.00049 -3.05455 D10 -0.56549 -0.00461 -0.00000 0.00000 -0.00000 -0.56549 D11 -2.66492 -0.00169 -0.00007 0.00004 -0.00003 -2.66496 D12 1.47041 -0.00172 -0.00009 0.00002 -0.00007 1.47034 D13 1.62561 -0.00266 -0.00002 0.00008 0.00007 1.62568 D14 -0.47382 0.00026 -0.00009 0.00012 0.00003 -0.47379 D15 -2.62167 0.00022 -0.00011 0.00010 -0.00001 -2.62168 D16 -2.63254 -0.00267 -0.00005 0.00011 0.00007 -2.63247 D17 1.55121 0.00025 -0.00012 0.00015 0.00003 1.55124 D18 -0.59664 0.00022 -0.00014 0.00013 -0.00000 -0.59664 D19 -0.95376 0.00043 0.00007 -0.00014 -0.00007 -0.95383 D20 1.13216 0.00043 0.00007 -0.00011 -0.00004 1.13212 D21 -3.05212 0.00043 0.00004 -0.00001 0.00003 -3.05209 D22 3.09076 -0.00023 0.00009 -0.00018 -0.00009 3.09066 D23 -1.10650 -0.00023 0.00008 -0.00015 -0.00007 -1.10657 D24 0.99240 -0.00023 0.00006 -0.00006 0.00001 0.99240 D25 1.10370 -0.00020 0.00012 -0.00023 -0.00011 1.10359 D26 -3.09356 -0.00020 0.00012 -0.00020 -0.00008 -3.09364 D27 -0.99466 -0.00020 0.00010 -0.00011 -0.00001 -0.99467 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000980 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-1.750272D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5313 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0924 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0924 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0903 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5362 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5354 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0973 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9958 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0861 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0867 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0924 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0935 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.7727 -DE/DX = 0.0 ! ! A2 A(2,1,7) 112.0763 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.9446 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.9395 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.2167 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.759 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.0019 -DE/DX = -0.0005 ! ! A8 A(1,2,5) 110.0724 -DE/DX = 0.0018 ! ! A9 A(1,2,12) 108.1727 -DE/DX = -0.0014 ! ! A10 A(3,2,5) 110.7199 -DE/DX = -0.0001 ! ! A11 A(3,2,12) 104.5076 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.9797 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.1108 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.3086 -DE/DX = -0.0009 ! ! A15 A(2,3,14) 111.5492 -DE/DX = 0.001 ! ! A16 A(4,3,13) 104.5914 -DE/DX = -0.0016 ! ! A17 A(4,3,14) 102.2947 -DE/DX = 0.0017 ! ! A18 A(13,3,14) 109.2699 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.9304 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.6602 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.5765 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.7285 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.8119 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.981 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -171.7868 -DE/DX = 0.0007 ! ! D2 D(6,1,2,5) 62.3374 -DE/DX = -0.0003 ! ! D3 D(6,1,2,12) -55.4272 -DE/DX = -0.0005 ! ! D4 D(7,1,2,3) -51.8526 -DE/DX = 0.0007 ! ! D5 D(7,1,2,5) -177.7284 -DE/DX = -0.0003 ! ! D6 D(7,1,2,12) 64.5069 -DE/DX = -0.0005 ! ! D7 D(8,1,2,3) 68.656 -DE/DX = 0.0007 ! ! D8 D(8,1,2,5) -57.2199 -DE/DX = -0.0003 ! ! D9 D(8,1,2,12) -174.9845 -DE/DX = -0.0005 ! ! D10 D(1,2,3,4) -32.4002 -DE/DX = -0.0046 ! ! D11 D(1,2,3,13) -152.6889 -DE/DX = -0.0017 ! ! D12 D(1,2,3,14) 84.2484 -DE/DX = -0.0017 ! ! D13 D(5,2,3,4) 93.1407 -DE/DX = -0.0027 ! ! D14 D(5,2,3,13) -27.148 -DE/DX = 0.0003 ! ! D15 D(5,2,3,14) -150.2108 -DE/DX = 0.0002 ! ! D16 D(12,2,3,4) -150.8335 -DE/DX = -0.0027 ! ! D17 D(12,2,3,13) 88.8778 -DE/DX = 0.0002 ! ! D18 D(12,2,3,14) -34.185 -DE/DX = 0.0002 ! ! D19 D(1,2,5,9) -54.6465 -DE/DX = 0.0004 ! ! D20 D(1,2,5,10) 64.8682 -DE/DX = 0.0004 ! ! D21 D(1,2,5,11) -174.8737 -DE/DX = 0.0004 ! ! D22 D(3,2,5,9) 177.0873 -DE/DX = -0.0002 ! ! D23 D(3,2,5,10) -63.398 -DE/DX = -0.0002 ! ! D24 D(3,2,5,11) 56.8601 -DE/DX = -0.0002 ! ! D25 D(12,2,5,9) 63.2375 -DE/DX = -0.0002 ! ! D26 D(12,2,5,10) -177.2478 -DE/DX = -0.0002 ! ! D27 D(12,2,5,11) -56.9897 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00769396 RMS(Int)= 0.00622644 Iteration 2 RMS(Cart)= 0.00007753 RMS(Int)= 0.00622626 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00622626 Iteration 1 RMS(Cart)= 0.00483186 RMS(Int)= 0.00391209 Iteration 2 RMS(Cart)= 0.00303497 RMS(Int)= 0.00434481 Iteration 3 RMS(Cart)= 0.00190627 RMS(Int)= 0.00497783 Iteration 4 RMS(Cart)= 0.00119731 RMS(Int)= 0.00547076 Iteration 5 RMS(Cart)= 0.00075201 RMS(Int)= 0.00580809 Iteration 6 RMS(Cart)= 0.00047232 RMS(Int)= 0.00602897 Iteration 7 RMS(Cart)= 0.00029665 RMS(Int)= 0.00617084 Iteration 8 RMS(Cart)= 0.00018632 RMS(Int)= 0.00626110 Iteration 9 RMS(Cart)= 0.00011702 RMS(Int)= 0.00631822 Iteration 10 RMS(Cart)= 0.00007350 RMS(Int)= 0.00635426 Iteration 11 RMS(Cart)= 0.00004616 RMS(Int)= 0.00637696 Iteration 12 RMS(Cart)= 0.00002899 RMS(Int)= 0.00639125 Iteration 13 RMS(Cart)= 0.00001821 RMS(Int)= 0.00640023 Iteration 14 RMS(Cart)= 0.00001144 RMS(Int)= 0.00640587 Iteration 15 RMS(Cart)= 0.00000718 RMS(Int)= 0.00640942 Iteration 16 RMS(Cart)= 0.00000451 RMS(Int)= 0.00641165 Iteration 17 RMS(Cart)= 0.00000283 RMS(Int)= 0.00641305 Iteration 18 RMS(Cart)= 0.00000178 RMS(Int)= 0.00641393 Iteration 19 RMS(Cart)= 0.00000112 RMS(Int)= 0.00641448 Iteration 20 RMS(Cart)= 0.00000070 RMS(Int)= 0.00641483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077416 -1.109569 0.172651 2 6 0 0.144106 0.066788 1.127608 3 6 0 1.547384 0.157130 1.746152 4 35 0 2.518527 -1.571091 1.978380 5 6 0 -0.931778 0.021827 2.222052 6 1 0 -1.050018 -1.011572 -0.315085 7 1 0 0.686672 -1.155157 -0.606679 8 1 0 -0.060126 -2.057413 0.711213 9 1 0 -1.932703 0.006293 1.784795 10 1 0 -0.821926 -0.877433 2.834474 11 1 0 -0.869212 0.889917 2.883080 12 1 0 0.026032 1.007659 0.575348 13 1 0 1.551794 0.632622 2.722655 14 1 0 2.226772 0.688906 1.085470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531285 0.000000 3 C 2.592375 1.536212 0.000000 4 Br 3.195713 3.007380 1.995945 0.000000 5 C 2.491995 1.535368 2.528049 3.808066 0.000000 6 H 1.092449 2.161055 3.515830 4.278733 2.742072 7 H 1.092366 2.189813 2.828204 3.195500 3.465024 8 H 1.090301 2.174241 2.925643 2.914047 2.713973 9 H 2.699305 2.179149 3.483568 4.726422 1.092376 10 H 2.773713 2.176732 2.805066 3.517482 1.093525 11 H 3.459958 2.187701 2.769389 4.283902 1.092910 12 H 2.157665 1.097347 2.099689 3.851101 2.144970 13 H 3.491716 2.201346 1.086126 2.518902 2.606109 14 H 3.062195 2.174006 1.086671 2.447446 3.422463 6 7 8 9 10 6 H 0.000000 7 H 1.766844 0.000000 8 H 1.768321 1.763126 0.000000 9 H 2.494930 3.732190 2.986303 0.000000 10 H 3.160655 3.767563 2.545766 1.765396 0.000000 11 H 3.725132 4.333765 3.749450 1.765795 1.768650 12 H 2.455208 2.551745 3.069291 2.510405 3.062066 13 H 4.324426 3.876732 3.725650 3.662456 2.815549 14 H 3.948485 2.938681 3.593360 4.272733 3.847985 11 12 13 14 11 H 0.000000 12 H 2.478094 0.000000 13 H 2.439919 2.660739 0.000000 14 H 3.585655 2.281466 1.771761 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0534900 1.5580007 1.4283894 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 332.2398457886 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.46D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.020176 0.017884 -0.005053 Rot= 0.999974 -0.003963 -0.005532 -0.002437 Ang= -0.83 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) = -2732.04422492 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003195391 0.003850324 -0.005883570 2 6 -0.005554408 -0.005966069 0.009938737 3 6 0.004887311 0.001446415 -0.011096455 4 35 -0.001707013 -0.000527682 0.005088406 5 6 0.000125711 0.001838334 0.001424569 6 1 0.000063163 0.000150735 0.000060987 7 1 -0.000155795 -0.000342875 -0.000231386 8 1 0.000069715 0.000295859 0.000124082 9 1 0.000064691 0.000064969 0.000025890 10 1 0.000082351 0.000041732 -0.000035785 11 1 -0.000231917 0.000027527 0.000311976 12 1 -0.000224347 -0.001018762 -0.000977459 13 1 -0.000382788 -0.001323000 0.000499055 14 1 -0.000232064 0.001462492 0.000750952 ------------------------------------------------------------------- Cartesian Forces: Max 0.011096455 RMS 0.003146973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007191094 RMS 0.001584530 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 93 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00233 0.00307 0.01475 0.03812 0.04114 Eigenvalues --- 0.04341 0.04454 0.04599 0.04629 0.04767 Eigenvalues --- 0.04888 0.10995 0.12060 0.12403 0.12499 Eigenvalues --- 0.12992 0.13782 0.14569 0.14933 0.16651 Eigenvalues --- 0.18047 0.18399 0.22365 0.28128 0.28724 Eigenvalues --- 0.30575 0.33083 0.33270 0.33605 0.33748 Eigenvalues --- 0.33991 0.34192 0.34233 0.34652 0.35095 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.40843665D-04 EMin= 2.32711955D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02148713 RMS(Int)= 0.00038279 Iteration 2 RMS(Cart)= 0.00038589 RMS(Int)= 0.00006397 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00006397 Iteration 1 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000317 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89371 0.00020 0.00000 0.00048 0.00048 2.89419 R2 2.06443 -0.00007 0.00000 0.00006 0.00006 2.06449 R3 2.06427 0.00007 0.00000 -0.00037 -0.00037 2.06390 R4 2.06037 -0.00019 0.00000 -0.00002 -0.00002 2.06035 R5 2.90302 0.00049 0.00000 0.00434 0.00434 2.90736 R6 2.90143 0.00114 0.00000 0.00021 0.00021 2.90164 R7 2.07369 -0.00036 0.00000 -0.00057 -0.00057 2.07311 R8 3.77179 0.00022 0.00000 -0.00049 -0.00049 3.77130 R9 2.05248 -0.00013 0.00000 -0.00037 -0.00037 2.05211 R10 2.05351 0.00011 0.00000 -0.00010 -0.00010 2.05341 R11 2.06429 -0.00007 0.00000 0.00018 0.00018 2.06447 R12 2.06646 -0.00005 0.00000 -0.00004 -0.00004 2.06642 R13 2.06530 0.00020 0.00000 0.00007 0.00007 2.06537 A1 1.91592 -0.00027 0.00000 -0.00091 -0.00091 1.91501 A2 1.95604 0.00076 0.00000 0.00020 0.00020 1.95625 A3 1.93639 -0.00047 0.00000 0.00050 0.00050 1.93688 A4 1.88385 -0.00018 0.00000 -0.00036 -0.00036 1.88349 A5 1.88876 0.00025 0.00000 0.00041 0.00041 1.88917 A6 1.88077 -0.00010 0.00000 0.00016 0.00016 1.88093 A7 2.01354 -0.00122 0.00000 -0.00275 -0.00284 2.01070 A8 1.89723 0.00466 0.00000 0.02206 0.02209 1.91932 A9 1.90631 -0.00271 0.00000 -0.01986 -0.01986 1.88645 A10 1.93350 -0.00161 0.00000 -0.00396 -0.00402 1.92949 A11 1.82400 0.00096 0.00000 0.00317 0.00310 1.82709 A12 1.88436 -0.00033 0.00000 -0.00016 -0.00005 1.88431 A13 2.02682 0.00107 0.00000 0.00367 0.00344 2.03026 A14 1.97301 -0.00214 0.00000 -0.01281 -0.01287 1.96014 A15 1.93379 0.00172 0.00000 0.01327 0.01316 1.94695 A16 1.84677 -0.00287 0.00000 -0.02188 -0.02204 1.82473 A17 1.76223 0.00251 0.00000 0.02157 0.02132 1.78355 A18 1.90694 0.00004 0.00000 -0.00149 -0.00142 1.90551 A19 1.93602 -0.00007 0.00000 -0.00050 -0.00050 1.93552 A20 1.93146 -0.00019 0.00000 0.00051 0.00051 1.93197 A21 1.94740 0.00051 0.00000 0.00047 0.00047 1.94786 A22 1.88024 0.00008 0.00000 0.00022 0.00022 1.88046 A23 1.88163 -0.00019 0.00000 -0.00070 -0.00070 1.88093 A24 1.88462 -0.00016 0.00000 -0.00001 -0.00001 1.88461 D1 -3.00872 0.00066 0.00000 -0.00026 -0.00028 -3.00900 D2 1.09096 -0.00008 0.00000 -0.01095 -0.01101 1.07995 D3 -0.96113 -0.00081 0.00000 -0.01213 -0.01205 -0.97318 D4 -0.91556 0.00075 0.00000 -0.00119 -0.00121 -0.91677 D5 -3.09906 0.00000 0.00000 -0.01188 -0.01194 -3.11100 D6 1.13203 -0.00073 0.00000 -0.01307 -0.01298 1.11905 D7 1.18772 0.00082 0.00000 -0.00050 -0.00052 1.18721 D8 -0.99578 0.00007 0.00000 -0.01119 -0.01125 -1.00702 D9 -3.04787 -0.00066 0.00000 -0.01237 -0.01229 -3.06016 D10 -0.50266 -0.00719 0.00000 0.00000 -0.00000 -0.50266 D11 -2.64209 -0.00226 0.00000 0.03819 0.03814 -2.60395 D12 1.49388 -0.00206 0.00000 0.03948 0.03957 1.53346 D13 1.66195 -0.00318 0.00000 0.02442 0.02438 1.68633 D14 -0.47749 0.00175 0.00000 0.06261 0.06252 -0.41496 D15 -2.62470 0.00196 0.00000 0.06390 0.06396 -2.56074 D16 -2.59598 -0.00379 0.00000 0.02410 0.02412 -2.57186 D17 1.54777 0.00113 0.00000 0.06229 0.06226 1.61003 D18 -0.59944 0.00134 0.00000 0.06359 0.06369 -0.53575 D19 -0.95968 0.00055 0.00000 0.00582 0.00581 -0.95387 D20 1.12627 0.00049 0.00000 0.00610 0.00610 1.13237 D21 -3.05795 0.00049 0.00000 0.00674 0.00673 -3.05121 D22 3.09379 -0.00017 0.00000 -0.00414 -0.00416 3.08963 D23 -1.10345 -0.00023 0.00000 -0.00386 -0.00388 -1.10733 D24 0.99552 -0.00023 0.00000 -0.00322 -0.00324 0.99228 D25 1.10631 -0.00029 0.00000 -0.00576 -0.00572 1.10059 D26 -3.09092 -0.00035 0.00000 -0.00548 -0.00544 -3.09636 D27 -0.99195 -0.00034 0.00000 -0.00484 -0.00480 -0.99676 Item Value Threshold Converged? Maximum Force 0.001924 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.084176 0.001800 NO RMS Displacement 0.021490 0.001200 NO Predicted change in Energy=-2.253004D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075096 -1.116695 0.166082 2 6 0 0.139102 0.056725 1.126713 3 6 0 1.546058 0.151358 1.741962 4 35 0 2.532721 -1.569168 1.963409 5 6 0 -0.930495 0.034691 2.228155 6 1 0 -1.049614 -1.023067 -0.318752 7 1 0 0.686994 -1.151944 -0.615462 8 1 0 -0.049108 -2.067350 0.699290 9 1 0 -1.934012 0.020542 1.796593 10 1 0 -0.823735 -0.856549 2.852685 11 1 0 -0.858577 0.911598 2.876532 12 1 0 0.020742 0.987800 0.558741 13 1 0 1.532694 0.588078 2.736115 14 1 0 2.220434 0.722888 1.110051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531537 0.000000 3 C 2.592200 1.538510 0.000000 4 Br 3.199348 3.012142 1.995683 0.000000 5 C 2.511880 1.535480 2.526521 3.825745 0.000000 6 H 1.092482 2.160640 3.516153 4.282477 2.760394 7 H 1.092170 2.190032 2.827372 3.198649 3.480019 8 H 1.090289 2.174812 2.924788 2.917537 2.744603 9 H 2.721662 2.178957 3.482957 4.744124 1.092471 10 H 2.801066 2.177178 2.804550 3.544635 1.093501 11 H 3.474817 2.188159 2.765408 4.299872 1.092946 12 H 2.142957 1.097043 2.103863 3.849833 2.144810 13 H 3.477975 2.194222 1.085929 2.500168 2.575181 14 H 3.089434 2.185405 1.086619 2.465616 3.413521 6 7 8 9 10 6 H 0.000000 7 H 1.766481 0.000000 8 H 1.768601 1.763062 0.000000 9 H 2.519120 3.749988 3.019309 0.000000 10 H 3.183828 3.794418 2.589052 1.765598 0.000000 11 H 3.740223 4.340624 3.777532 1.765450 1.768652 12 H 2.441156 2.530049 3.059178 2.507774 3.062180 13 H 4.312344 3.869877 3.701628 3.636324 2.766459 14 H 3.972789 2.973857 3.620079 4.268965 3.846864 11 12 13 14 11 H 0.000000 12 H 2.480154 0.000000 13 H 2.417138 2.680808 0.000000 14 H 3.554768 2.283149 1.770662 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0496177 1.5525113 1.4189558 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 331.8154407469 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.56D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.004444 -0.003532 -0.002729 Rot= 0.999997 -0.000251 -0.002207 -0.001075 Ang= -0.28 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04444916 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001414013 0.002780096 -0.003612291 2 6 -0.002789318 -0.004087814 0.006877696 3 6 0.002906353 0.001783213 -0.006899542 4 35 -0.001379955 -0.000367787 0.003373626 5 6 -0.000158731 0.000162733 -0.000042502 6 1 -0.000016325 0.000016291 0.000042740 7 1 0.000022693 -0.000040027 0.000033713 8 1 -0.000030213 -0.000014342 -0.000000467 9 1 0.000020021 -0.000035764 0.000057118 10 1 0.000028195 -0.000071446 0.000012225 11 1 0.000042433 -0.000023555 -0.000002568 12 1 0.000012596 -0.000044743 0.000032970 13 1 -0.000001206 -0.000058578 0.000092635 14 1 -0.000070557 0.000001724 0.000034647 ------------------------------------------------------------------- Cartesian Forces: Max 0.006899542 RMS 0.001995928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004577162 RMS 0.000939033 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 93 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.24D-04 DEPred=-2.25D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 1.0163D+00 4.5953D-01 Trust test= 9.95D-01 RLast= 1.53D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00309 0.01489 0.03795 0.04115 Eigenvalues --- 0.04332 0.04456 0.04599 0.04627 0.04771 Eigenvalues --- 0.04876 0.10985 0.12059 0.12376 0.12497 Eigenvalues --- 0.12992 0.13790 0.14575 0.14928 0.16651 Eigenvalues --- 0.18114 0.18390 0.22180 0.28122 0.28782 Eigenvalues --- 0.30548 0.33087 0.33268 0.33602 0.33745 Eigenvalues --- 0.33994 0.34194 0.34233 0.34652 0.35099 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.13084331D-06 EMin= 2.33071360D-03 Quartic linear search produced a step of 0.02392. Iteration 1 RMS(Cart)= 0.00165650 RMS(Int)= 0.00000290 Iteration 2 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89419 -0.00008 0.00001 -0.00035 -0.00034 2.89385 R2 2.06449 -0.00000 0.00000 -0.00001 -0.00001 2.06448 R3 2.06390 -0.00001 -0.00001 -0.00006 -0.00007 2.06383 R4 2.06035 0.00001 -0.00000 0.00011 0.00011 2.06046 R5 2.90736 0.00006 0.00010 0.00006 0.00017 2.90753 R6 2.90164 0.00006 0.00001 0.00024 0.00025 2.90188 R7 2.07311 -0.00006 -0.00001 -0.00012 -0.00014 2.07297 R8 3.77130 0.00001 -0.00001 0.00006 0.00005 3.77134 R9 2.05211 0.00006 -0.00001 0.00017 0.00016 2.05227 R10 2.05341 -0.00006 -0.00000 -0.00021 -0.00021 2.05320 R11 2.06447 -0.00004 0.00000 -0.00015 -0.00014 2.06433 R12 2.06642 0.00007 -0.00000 0.00024 0.00023 2.06665 R13 2.06537 -0.00002 0.00000 -0.00008 -0.00008 2.06529 A1 1.91501 -0.00006 -0.00002 -0.00033 -0.00035 1.91465 A2 1.95625 0.00003 0.00000 0.00039 0.00039 1.95664 A3 1.93688 0.00001 0.00001 -0.00007 -0.00006 1.93682 A4 1.88349 0.00004 -0.00001 0.00057 0.00056 1.88405 A5 1.88917 -0.00000 0.00001 -0.00033 -0.00032 1.88885 A6 1.88093 -0.00002 0.00000 -0.00022 -0.00022 1.88072 A7 2.01070 -0.00041 -0.00007 0.00047 0.00040 2.01110 A8 1.91932 0.00173 0.00053 -0.00031 0.00022 1.91954 A9 1.88645 -0.00134 -0.00048 0.00038 -0.00009 1.88635 A10 1.92949 -0.00012 -0.00010 -0.00020 -0.00030 1.92919 A11 1.82709 -0.00003 0.00007 -0.00039 -0.00031 1.82678 A12 1.88431 0.00004 -0.00000 0.00005 0.00005 1.88436 A13 2.03026 0.00016 0.00008 0.00051 0.00059 2.03085 A14 1.96014 -0.00096 -0.00031 -0.00001 -0.00032 1.95982 A15 1.94695 0.00090 0.00031 -0.00023 0.00008 1.94703 A16 1.82473 -0.00168 -0.00053 -0.00071 -0.00124 1.82349 A17 1.78355 0.00163 0.00051 0.00015 0.00065 1.78420 A18 1.90551 0.00004 -0.00003 0.00030 0.00027 1.90578 A19 1.93552 0.00009 -0.00001 0.00073 0.00071 1.93623 A20 1.93197 -0.00007 0.00001 -0.00072 -0.00070 1.93127 A21 1.94786 -0.00004 0.00001 -0.00024 -0.00023 1.94764 A22 1.88046 -0.00002 0.00001 -0.00021 -0.00020 1.88026 A23 1.88093 0.00001 -0.00002 0.00048 0.00047 1.88140 A24 1.88461 0.00003 -0.00000 -0.00004 -0.00004 1.88457 D1 -3.00900 0.00072 -0.00001 0.00316 0.00316 -3.00584 D2 1.07995 -0.00025 -0.00026 0.00332 0.00306 1.08301 D3 -0.97318 -0.00049 -0.00029 0.00322 0.00293 -0.97025 D4 -0.91677 0.00074 -0.00003 0.00390 0.00387 -0.91289 D5 -3.11100 -0.00022 -0.00029 0.00407 0.00378 -3.10722 D6 1.11905 -0.00046 -0.00031 0.00396 0.00365 1.12270 D7 1.18721 0.00075 -0.00001 0.00384 0.00382 1.19103 D8 -1.00702 -0.00022 -0.00027 0.00400 0.00373 -1.00330 D9 -3.06016 -0.00046 -0.00029 0.00389 0.00360 -3.05656 D10 -0.50266 -0.00458 -0.00000 0.00000 0.00000 -0.50266 D11 -2.60395 -0.00164 0.00091 0.00058 0.00150 -2.60246 D12 1.53346 -0.00166 0.00095 0.00037 0.00132 1.53478 D13 1.68633 -0.00265 0.00058 -0.00022 0.00037 1.68670 D14 -0.41496 0.00028 0.00150 0.00037 0.00186 -0.41310 D15 -2.56074 0.00027 0.00153 0.00016 0.00169 -2.55905 D16 -2.57186 -0.00268 0.00058 -0.00047 0.00011 -2.57175 D17 1.61003 0.00026 0.00149 0.00012 0.00160 1.61163 D18 -0.53575 0.00025 0.00152 -0.00010 0.00143 -0.53432 D19 -0.95387 0.00046 0.00014 0.00023 0.00037 -0.95350 D20 1.13237 0.00045 0.00015 -0.00003 0.00012 1.13249 D21 -3.05121 0.00041 0.00016 -0.00072 -0.00056 -3.05177 D22 3.08963 -0.00024 -0.00010 0.00001 -0.00009 3.08953 D23 -1.10733 -0.00025 -0.00009 -0.00025 -0.00034 -1.10767 D24 0.99228 -0.00028 -0.00008 -0.00094 -0.00102 0.99126 D25 1.10059 -0.00017 -0.00014 0.00055 0.00041 1.10100 D26 -3.09636 -0.00018 -0.00013 0.00029 0.00016 -3.09620 D27 -0.99676 -0.00021 -0.00011 -0.00040 -0.00052 -0.99728 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.007409 0.001800 NO RMS Displacement 0.001657 0.001200 NO Predicted change in Energy=-6.684631D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075385 -1.116752 0.165784 2 6 0 0.138987 0.056469 1.126333 3 6 0 1.546018 0.151636 1.741548 4 35 0 2.534226 -1.567971 1.963476 5 6 0 -0.930344 0.034649 2.228220 6 1 0 -1.048742 -1.021101 -0.320975 7 1 0 0.688512 -1.154522 -0.613825 8 1 0 -0.053029 -2.067236 0.699580 9 1 0 -1.934236 0.020216 1.797732 10 1 0 -0.822806 -0.856827 2.852496 11 1 0 -0.857555 0.911359 2.876693 12 1 0 0.020635 0.987465 0.558368 13 1 0 1.532027 0.587093 2.736341 14 1 0 2.219802 0.724428 1.110344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531358 0.000000 3 C 2.592448 1.538598 0.000000 4 Br 3.200838 3.012770 1.995709 0.000000 5 C 2.512035 1.535610 2.526441 3.826451 0.000000 6 H 1.092478 2.160222 3.515977 4.284325 2.761706 7 H 1.092134 2.190121 2.826509 3.196886 3.480236 8 H 1.090347 2.174652 2.926780 2.922428 2.743053 9 H 2.722366 2.179528 3.483187 4.745203 1.092395 10 H 2.800825 2.176878 2.804021 3.544820 1.093625 11 H 3.474773 2.188079 2.764579 4.299444 1.092902 12 H 2.142678 1.096970 2.103644 3.850028 2.144906 13 H 3.477732 2.194139 1.086016 2.499204 2.574228 14 H 3.090310 2.185456 1.086506 2.466128 3.413043 6 7 8 9 10 6 H 0.000000 7 H 1.766808 0.000000 8 H 1.768439 1.762941 0.000000 9 H 2.521381 3.751589 3.017007 0.000000 10 H 3.185742 3.793164 2.587025 1.765505 0.000000 11 H 3.741127 4.340726 3.776124 1.765654 1.768693 12 H 2.439497 2.531443 3.058850 2.508608 3.061998 13 H 4.312057 3.868895 3.702196 3.635562 2.764713 14 H 3.972269 2.974569 3.623241 4.269010 3.846158 11 12 13 14 11 H 0.000000 12 H 2.480250 0.000000 13 H 2.415564 2.681075 0.000000 14 H 3.553177 2.282586 1.770808 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0500202 1.5518133 1.4182757 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 331.7765960005 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.56D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000233 -0.000549 -0.000055 Rot= 1.000000 0.000086 -0.000062 -0.000221 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04444981 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001376964 0.002653080 -0.003542918 2 6 -0.002750963 -0.003998507 0.006935658 3 6 0.002804643 0.001746779 -0.006664890 4 35 -0.001419462 -0.000387838 0.003268880 5 6 -0.000009509 0.000007663 -0.000007037 6 1 -0.000001517 -0.000005580 0.000000659 7 1 0.000000845 0.000002940 0.000002052 8 1 0.000000180 -0.000006221 0.000000391 9 1 0.000000720 -0.000004643 0.000001542 10 1 0.000000324 -0.000003853 0.000000025 11 1 0.000003260 -0.000001889 -0.000000238 12 1 -0.000000518 -0.000003247 0.000008147 13 1 -0.000000992 -0.000000556 0.000000889 14 1 -0.000003976 0.000001871 -0.000003160 ------------------------------------------------------------------- Cartesian Forces: Max 0.006935658 RMS 0.001959930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004508632 RMS 0.000923942 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 93 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.42D-07 DEPred=-6.68D-07 R= 9.61D-01 Trust test= 9.61D-01 RLast= 1.16D-02 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00235 0.00311 0.01446 0.03807 0.04100 Eigenvalues --- 0.04306 0.04456 0.04598 0.04625 0.04747 Eigenvalues --- 0.04859 0.10977 0.12049 0.12417 0.12497 Eigenvalues --- 0.13004 0.13740 0.14574 0.14927 0.16657 Eigenvalues --- 0.18092 0.18393 0.23163 0.28122 0.28951 Eigenvalues --- 0.31029 0.33112 0.33289 0.33602 0.33710 Eigenvalues --- 0.33973 0.34193 0.34235 0.34644 0.35138 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.58738010D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97420 0.02580 Iteration 1 RMS(Cart)= 0.00011624 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000045 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89385 0.00000 0.00001 -0.00000 0.00000 2.89385 R2 2.06448 0.00000 0.00000 0.00000 0.00000 2.06449 R3 2.06383 -0.00000 0.00000 -0.00000 -0.00000 2.06383 R4 2.06046 0.00001 -0.00000 0.00002 0.00001 2.06047 R5 2.90753 -0.00001 -0.00000 -0.00002 -0.00002 2.90751 R6 2.90188 -0.00000 -0.00001 0.00000 -0.00001 2.90188 R7 2.07297 -0.00001 0.00000 -0.00002 -0.00002 2.07296 R8 3.77134 -0.00000 -0.00000 0.00001 0.00000 3.77135 R9 2.05227 0.00000 -0.00000 0.00000 -0.00000 2.05227 R10 2.05320 0.00000 0.00001 -0.00001 -0.00000 2.05320 R11 2.06433 -0.00000 0.00000 -0.00001 -0.00001 2.06432 R12 2.06665 0.00000 -0.00001 0.00001 0.00001 2.06666 R13 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06528 A1 1.91465 0.00001 0.00001 0.00003 0.00004 1.91469 A2 1.95664 -0.00001 -0.00001 -0.00002 -0.00003 1.95661 A3 1.93682 0.00000 0.00000 0.00001 0.00002 1.93684 A4 1.88405 0.00000 -0.00001 0.00003 0.00002 1.88407 A5 1.88885 -0.00000 0.00001 -0.00005 -0.00004 1.88881 A6 1.88072 0.00000 0.00001 -0.00001 -0.00000 1.88071 A7 2.01110 -0.00049 -0.00001 -0.00004 -0.00005 2.01105 A8 1.91954 0.00172 -0.00001 0.00002 0.00002 1.91956 A9 1.88635 -0.00131 0.00000 0.00001 0.00001 1.88637 A10 1.92919 -0.00006 0.00001 0.00006 0.00007 1.92926 A11 1.82678 -0.00000 0.00001 -0.00001 -0.00000 1.82678 A12 1.88436 0.00002 -0.00000 -0.00005 -0.00005 1.88431 A13 2.03085 -0.00006 -0.00002 -0.00015 -0.00016 2.03068 A14 1.95982 -0.00092 0.00001 0.00004 0.00005 1.95987 A15 1.94703 0.00094 -0.00000 -0.00001 -0.00001 1.94702 A16 1.82349 -0.00153 0.00003 -0.00001 0.00002 1.82351 A17 1.78420 0.00164 -0.00002 0.00008 0.00006 1.78425 A18 1.90578 0.00001 -0.00001 0.00007 0.00006 1.90584 A19 1.93623 0.00000 -0.00002 0.00003 0.00001 1.93624 A20 1.93127 -0.00000 0.00002 -0.00002 -0.00001 1.93126 A21 1.94764 -0.00000 0.00001 -0.00003 -0.00002 1.94761 A22 1.88026 -0.00000 0.00001 -0.00002 -0.00002 1.88024 A23 1.88140 0.00000 -0.00001 0.00005 0.00004 1.88144 A24 1.88457 0.00000 0.00000 -0.00000 -0.00000 1.88457 D1 -3.00584 0.00072 -0.00008 -0.00003 -0.00011 -3.00595 D2 1.08301 -0.00025 -0.00008 -0.00010 -0.00017 1.08284 D3 -0.97025 -0.00048 -0.00008 -0.00006 -0.00013 -0.97038 D4 -0.91289 0.00073 -0.00010 0.00002 -0.00008 -0.91297 D5 -3.10722 -0.00025 -0.00010 -0.00005 -0.00015 -3.10737 D6 1.12270 -0.00047 -0.00009 -0.00001 -0.00010 1.12260 D7 1.19103 0.00073 -0.00010 0.00001 -0.00009 1.19094 D8 -1.00330 -0.00025 -0.00010 -0.00006 -0.00016 -1.00346 D9 -3.05656 -0.00048 -0.00009 -0.00002 -0.00012 -3.05667 D10 -0.50266 -0.00451 -0.00000 0.00000 -0.00000 -0.50266 D11 -2.60246 -0.00164 -0.00004 0.00009 0.00006 -2.60240 D12 1.53478 -0.00168 -0.00003 -0.00001 -0.00005 1.53473 D13 1.68670 -0.00261 -0.00001 0.00005 0.00004 1.68674 D14 -0.41310 0.00026 -0.00005 0.00014 0.00010 -0.41301 D15 -2.55905 0.00022 -0.00004 0.00004 -0.00001 -2.55906 D16 -2.57175 -0.00262 -0.00000 0.00001 0.00001 -2.57174 D17 1.61163 0.00025 -0.00004 0.00011 0.00007 1.61170 D18 -0.53432 0.00021 -0.00004 0.00000 -0.00004 -0.53435 D19 -0.95350 0.00041 -0.00001 -0.00009 -0.00010 -0.95360 D20 1.13249 0.00041 -0.00000 -0.00012 -0.00012 1.13237 D21 -3.05177 0.00041 0.00001 -0.00016 -0.00014 -3.05191 D22 3.08953 -0.00022 0.00000 -0.00010 -0.00010 3.08943 D23 -1.10767 -0.00022 0.00001 -0.00013 -0.00012 -1.10779 D24 0.99126 -0.00022 0.00003 -0.00017 -0.00014 0.99112 D25 1.10100 -0.00019 -0.00001 -0.00009 -0.00010 1.10090 D26 -3.09620 -0.00019 -0.00000 -0.00012 -0.00012 -3.09633 D27 -0.99728 -0.00019 0.00001 -0.00016 -0.00014 -0.99742 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000411 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-1.633655D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5314 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0925 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0921 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0903 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5386 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5356 -DE/DX = 0.0 ! ! R7 R(2,12) 1.097 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9957 -DE/DX = 0.0 ! ! R9 R(3,13) 1.086 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0865 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0924 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0936 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.7016 -DE/DX = 0.0 ! ! A2 A(2,1,7) 112.1071 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.9716 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.9483 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.2232 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.7571 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.2276 -DE/DX = -0.0005 ! ! A8 A(1,2,5) 109.9818 -DE/DX = 0.0017 ! ! A9 A(1,2,12) 108.08 -DE/DX = -0.0013 ! ! A10 A(3,2,5) 110.5345 -DE/DX = -0.0001 ! ! A11 A(3,2,12) 104.6668 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.9659 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.3589 -DE/DX = -0.0001 ! ! A14 A(2,3,13) 112.2895 -DE/DX = -0.0009 ! ! A15 A(2,3,14) 111.5568 -DE/DX = 0.0009 ! ! A16 A(4,3,13) 104.4782 -DE/DX = -0.0015 ! ! A17 A(4,3,14) 102.2269 -DE/DX = 0.0016 ! ! A18 A(13,3,14) 109.1932 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.9378 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.6534 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.5914 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.7309 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.7961 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9781 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -172.2222 -DE/DX = 0.0007 ! ! D2 D(6,1,2,5) 62.0519 -DE/DX = -0.0003 ! ! D3 D(6,1,2,12) -55.5911 -DE/DX = -0.0005 ! ! D4 D(7,1,2,3) -52.305 -DE/DX = 0.0007 ! ! D5 D(7,1,2,5) -178.0308 -DE/DX = -0.0003 ! ! D6 D(7,1,2,12) 64.3262 -DE/DX = -0.0005 ! ! D7 D(8,1,2,3) 68.2411 -DE/DX = 0.0007 ! ! D8 D(8,1,2,5) -57.4847 -DE/DX = -0.0003 ! ! D9 D(8,1,2,12) -175.1278 -DE/DX = -0.0005 ! ! D10 D(1,2,3,4) -28.8002 -DE/DX = -0.0045 ! ! D11 D(1,2,3,13) -149.1097 -DE/DX = -0.0016 ! ! D12 D(1,2,3,14) 87.9363 -DE/DX = -0.0017 ! ! D13 D(5,2,3,4) 96.6406 -DE/DX = -0.0026 ! ! D14 D(5,2,3,13) -23.669 -DE/DX = 0.0003 ! ! D15 D(5,2,3,14) -146.6229 -DE/DX = 0.0002 ! ! D16 D(12,2,3,4) -147.3507 -DE/DX = -0.0026 ! ! D17 D(12,2,3,13) 92.3397 -DE/DX = 0.0002 ! ! D18 D(12,2,3,14) -30.6142 -DE/DX = 0.0002 ! ! D19 D(1,2,5,9) -54.6313 -DE/DX = 0.0004 ! ! D20 D(1,2,5,10) 64.8868 -DE/DX = 0.0004 ! ! D21 D(1,2,5,11) -174.8535 -DE/DX = 0.0004 ! ! D22 D(3,2,5,9) 177.0172 -DE/DX = -0.0002 ! ! D23 D(3,2,5,10) -63.4648 -DE/DX = -0.0002 ! ! D24 D(3,2,5,11) 56.7949 -DE/DX = -0.0002 ! ! D25 D(12,2,5,9) 63.0825 -DE/DX = -0.0002 ! ! D26 D(12,2,5,10) -177.3994 -DE/DX = -0.0002 ! ! D27 D(12,2,5,11) -57.1397 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00767163 RMS(Int)= 0.00622377 Iteration 2 RMS(Cart)= 0.00007834 RMS(Int)= 0.00622359 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00622359 Iteration 1 RMS(Cart)= 0.00481374 RMS(Int)= 0.00390706 Iteration 2 RMS(Cart)= 0.00302103 RMS(Int)= 0.00433948 Iteration 3 RMS(Cart)= 0.00189590 RMS(Int)= 0.00497138 Iteration 4 RMS(Cart)= 0.00118979 RMS(Int)= 0.00546293 Iteration 5 RMS(Cart)= 0.00074665 RMS(Int)= 0.00579900 Iteration 6 RMS(Cart)= 0.00046856 RMS(Int)= 0.00601884 Iteration 7 RMS(Cart)= 0.00029404 RMS(Int)= 0.00615993 Iteration 8 RMS(Cart)= 0.00018452 RMS(Int)= 0.00624961 Iteration 9 RMS(Cart)= 0.00011580 RMS(Int)= 0.00630632 Iteration 10 RMS(Cart)= 0.00007267 RMS(Int)= 0.00634207 Iteration 11 RMS(Cart)= 0.00004560 RMS(Int)= 0.00636456 Iteration 12 RMS(Cart)= 0.00002862 RMS(Int)= 0.00637871 Iteration 13 RMS(Cart)= 0.00001796 RMS(Int)= 0.00638759 Iteration 14 RMS(Cart)= 0.00001127 RMS(Int)= 0.00639317 Iteration 15 RMS(Cart)= 0.00000707 RMS(Int)= 0.00639667 Iteration 16 RMS(Cart)= 0.00000444 RMS(Int)= 0.00639887 Iteration 17 RMS(Cart)= 0.00000278 RMS(Int)= 0.00640025 Iteration 18 RMS(Cart)= 0.00000175 RMS(Int)= 0.00640112 Iteration 19 RMS(Cart)= 0.00000110 RMS(Int)= 0.00640166 Iteration 20 RMS(Cart)= 0.00000069 RMS(Int)= 0.00640200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080182 -1.119593 0.179655 2 6 0 0.146459 0.063689 1.124952 3 6 0 1.547749 0.152916 1.753997 4 35 0 2.558999 -1.560399 1.912742 5 6 0 -0.934266 0.033835 2.215483 6 1 0 -1.052850 -1.020555 -0.307809 7 1 0 0.682835 -1.174958 -0.599780 8 1 0 -0.066954 -2.063346 0.725598 9 1 0 -1.933600 0.020526 1.774480 10 1 0 -0.831933 -0.861183 2.835565 11 1 0 -0.869484 0.906784 2.869858 12 1 0 0.034137 0.999169 0.563174 13 1 0 1.539084 0.582371 2.751458 14 1 0 2.218114 0.729651 1.122743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531375 0.000000 3 C 2.597690 1.538595 0.000000 4 Br 3.187974 3.013076 1.995815 0.000000 5 C 2.490874 1.535616 2.527360 3.851770 0.000000 6 H 1.092480 2.160261 3.520112 4.274076 2.737298 7 H 1.092145 2.190125 2.837533 3.159324 3.464377 8 H 1.090366 2.174697 2.928598 2.925388 2.714803 9 H 2.697869 2.179541 3.483926 4.764650 1.092396 10 H 2.772321 2.176887 2.803761 3.583144 1.093632 11 H 3.459247 2.188069 2.767034 4.330999 1.092906 12 H 2.156226 1.096966 2.103622 3.840267 2.144715 13 H 3.483228 2.203170 1.086018 2.516969 2.589521 14 H 3.096980 2.176067 1.086506 2.446351 3.408188 6 7 8 9 10 6 H 0.000000 7 H 1.766831 0.000000 8 H 1.768427 1.762964 0.000000 9 H 2.489075 3.729883 2.987816 0.000000 10 H 3.155154 3.767569 2.546046 1.765498 0.000000 11 H 3.720997 4.333790 3.750143 1.765687 1.768698 12 H 2.453454 2.549529 3.068485 2.509382 3.061821 13 H 4.318171 3.879712 3.699092 3.650985 2.777165 14 H 3.976041 2.991940 3.630440 4.261966 3.842825 11 12 13 14 11 H 0.000000 12 H 2.479084 0.000000 13 H 2.433200 2.688340 0.000000 14 H 3.552049 2.270575 1.770731 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1392082 1.5457563 1.4116587 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 331.7890096454 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.35D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.019750 0.016856 -0.004947 Rot= 0.999974 -0.003725 -0.005482 -0.002700 Ang= -0.82 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) = -2732.04347508 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003235350 0.003688495 -0.005805749 2 6 -0.005548840 -0.005940785 0.009784258 3 6 0.004845676 0.001935804 -0.010897136 4 35 -0.001699359 -0.000796986 0.004919805 5 6 0.000130883 0.001860501 0.001419269 6 1 0.000065237 0.000135259 0.000063996 7 1 -0.000166917 -0.000334720 -0.000224509 8 1 0.000080682 0.000272867 0.000135527 9 1 0.000069447 0.000069761 0.000023726 10 1 0.000082235 0.000047847 -0.000041547 11 1 -0.000232985 0.000031528 0.000314847 12 1 -0.000222372 -0.001033064 -0.000969930 13 1 -0.000362511 -0.001360983 0.000448449 14 1 -0.000276527 0.001424477 0.000828994 ------------------------------------------------------------------- Cartesian Forces: Max 0.010897136 RMS 0.003110337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007037325 RMS 0.001554411 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 94 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00235 0.00311 0.01442 0.03812 0.04100 Eigenvalues --- 0.04308 0.04453 0.04598 0.04625 0.04747 Eigenvalues --- 0.04852 0.10987 0.12048 0.12419 0.12498 Eigenvalues --- 0.13008 0.13742 0.14568 0.14931 0.16647 Eigenvalues --- 0.18080 0.18390 0.23176 0.28115 0.28947 Eigenvalues --- 0.31010 0.33111 0.33289 0.33603 0.33711 Eigenvalues --- 0.33973 0.34192 0.34235 0.34644 0.35144 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.55074029D-04 EMin= 2.35013870D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02183379 RMS(Int)= 0.00040736 Iteration 2 RMS(Cart)= 0.00040995 RMS(Int)= 0.00006635 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00006635 Iteration 1 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89388 0.00022 0.00000 0.00012 0.00012 2.89400 R2 2.06449 -0.00007 0.00000 0.00006 0.00006 2.06455 R3 2.06385 0.00006 0.00000 -0.00052 -0.00052 2.06333 R4 2.06049 -0.00017 0.00000 0.00031 0.00031 2.06080 R5 2.90752 0.00043 0.00000 0.00421 0.00421 2.91173 R6 2.90189 0.00114 0.00000 0.00052 0.00052 2.90242 R7 2.07296 -0.00036 0.00000 -0.00095 -0.00095 2.07202 R8 3.77154 0.00022 0.00000 -0.00037 -0.00037 3.77117 R9 2.05228 -0.00012 0.00000 -0.00010 -0.00010 2.05218 R10 2.05320 0.00010 0.00000 -0.00040 -0.00040 2.05279 R11 2.06433 -0.00007 0.00000 -0.00009 -0.00009 2.06424 R12 2.06667 -0.00006 0.00000 0.00033 0.00033 2.06699 R13 2.06529 0.00020 0.00000 -0.00005 -0.00005 2.06524 A1 1.91469 -0.00025 0.00000 -0.00088 -0.00088 1.91380 A2 1.95661 0.00075 0.00000 0.00042 0.00042 1.95703 A3 1.93684 -0.00047 0.00000 0.00046 0.00046 1.93730 A4 1.88407 -0.00018 0.00000 0.00055 0.00055 1.88463 A5 1.88881 0.00025 0.00000 -0.00043 -0.00043 1.88837 A6 1.88071 -0.00009 0.00000 -0.00013 -0.00013 1.88058 A7 2.01748 -0.00125 0.00000 -0.00295 -0.00304 2.01443 A8 1.89567 0.00463 0.00000 0.02248 0.02252 1.91819 A9 1.90463 -0.00264 0.00000 -0.01950 -0.01950 1.88512 A10 1.93024 -0.00161 0.00000 -0.00391 -0.00397 1.92627 A11 1.82676 0.00098 0.00000 0.00295 0.00287 1.82963 A12 1.88410 -0.00034 0.00000 -0.00051 -0.00040 1.88370 A13 2.03108 0.00095 0.00000 0.00300 0.00276 2.03385 A14 1.97270 -0.00209 0.00000 -0.01263 -0.01270 1.96000 A15 1.93390 0.00170 0.00000 0.01333 0.01322 1.94712 A16 1.84466 -0.00277 0.00000 -0.02311 -0.02329 1.82137 A17 1.76122 0.00248 0.00000 0.02268 0.02243 1.78365 A18 1.90565 0.00004 0.00000 -0.00086 -0.00079 1.90486 A19 1.93624 -0.00007 0.00000 0.00056 0.00056 1.93679 A20 1.93126 -0.00019 0.00000 -0.00050 -0.00050 1.93076 A21 1.94761 0.00051 0.00000 -0.00009 -0.00009 1.94752 A22 1.88024 0.00009 0.00000 -0.00017 -0.00017 1.88007 A23 1.88144 -0.00019 0.00000 0.00030 0.00030 1.88174 A24 1.88457 -0.00016 0.00000 -0.00009 -0.00009 1.88448 D1 -3.01611 0.00064 0.00000 0.00153 0.00151 -3.01460 D2 1.08628 -0.00008 0.00000 -0.00948 -0.00954 1.07674 D3 -0.96367 -0.00081 0.00000 -0.01067 -0.01059 -0.97426 D4 -0.92313 0.00072 0.00000 0.00190 0.00188 -0.92126 D5 -3.10393 0.00001 0.00000 -0.00910 -0.00917 -3.11310 D6 1.12930 -0.00072 0.00000 -0.01030 -0.01021 1.11909 D7 1.18079 0.00079 0.00000 0.00234 0.00232 1.18311 D8 -1.00001 0.00007 0.00000 -0.00866 -0.00872 -1.00873 D9 -3.04996 -0.00066 0.00000 -0.00985 -0.00977 -3.05973 D10 -0.43983 -0.00704 0.00000 0.00000 -0.00000 -0.43983 D11 -2.57957 -0.00219 0.00000 0.04042 0.04036 -2.53921 D12 1.55823 -0.00200 0.00000 0.04072 0.04080 1.59903 D13 1.72301 -0.00307 0.00000 0.02488 0.02484 1.74786 D14 -0.41673 0.00177 0.00000 0.06530 0.06521 -0.35152 D15 -2.56212 0.00196 0.00000 0.06560 0.06565 -2.49647 D16 -2.53526 -0.00370 0.00000 0.02403 0.02405 -2.51121 D17 1.60819 0.00114 0.00000 0.06445 0.06441 1.67260 D18 -0.53720 0.00133 0.00000 0.06475 0.06485 -0.47235 D19 -0.95939 0.00051 0.00000 0.00470 0.00469 -0.95470 D20 1.12657 0.00045 0.00000 0.00451 0.00451 1.13108 D21 -3.05771 0.00045 0.00000 0.00399 0.00399 -3.05372 D22 3.09252 -0.00014 0.00000 -0.00527 -0.00530 3.08722 D23 -1.10471 -0.00020 0.00000 -0.00546 -0.00548 -1.11019 D24 0.99420 -0.00020 0.00000 -0.00598 -0.00600 0.98819 D25 1.10360 -0.00028 0.00000 -0.00645 -0.00642 1.09719 D26 -3.09362 -0.00034 0.00000 -0.00663 -0.00660 -3.10022 D27 -0.99472 -0.00034 0.00000 -0.00715 -0.00712 -1.00184 Item Value Threshold Converged? Maximum Force 0.001965 0.000450 NO RMS Force 0.000587 0.000300 NO Maximum Displacement 0.088024 0.001800 NO RMS Displacement 0.021837 0.001200 NO Predicted change in Energy=-2.329245D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077368 -1.126881 0.173241 2 6 0 0.141124 0.053826 1.123768 3 6 0 1.546167 0.148195 1.749135 4 35 0 2.572538 -1.556877 1.896729 5 6 0 -0.933171 0.047192 2.221407 6 1 0 -1.051330 -1.032133 -0.312561 7 1 0 0.685245 -1.173547 -0.606772 8 1 0 -0.057504 -2.073311 0.714655 9 1 0 -1.935508 0.035921 1.787337 10 1 0 -0.833688 -0.840621 2.852522 11 1 0 -0.856919 0.927948 2.863932 12 1 0 0.028144 0.979159 0.546508 13 1 0 1.520660 0.535791 2.763257 14 1 0 2.209718 0.764246 1.148959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531440 0.000000 3 C 2.597138 1.540824 0.000000 4 Br 3.190189 3.017218 1.995618 0.000000 5 C 2.511142 1.535893 2.525938 3.868908 0.000000 6 H 1.092512 2.159698 3.520051 4.276533 2.756792 7 H 1.091868 2.190270 2.835223 3.158533 3.479666 8 H 1.090529 2.175209 2.928651 2.929355 2.744745 9 H 2.722150 2.180147 3.483694 4.782410 1.092347 10 H 2.798663 2.176898 2.803379 3.609562 1.093807 11 H 3.474168 2.188230 2.761451 4.344078 1.092879 12 H 2.141464 1.096465 2.107418 3.837775 2.144289 13 H 3.467903 2.196209 1.085967 2.497314 2.560003 14 H 3.123964 2.187330 1.086292 2.465443 3.397362 6 7 8 9 10 6 H 0.000000 7 H 1.766989 0.000000 8 H 1.768308 1.762788 0.000000 9 H 2.516363 3.750056 3.020994 0.000000 10 H 3.178332 3.792718 2.586979 1.765489 0.000000 11 H 3.737623 4.340546 3.777037 1.765821 1.768758 12 H 2.438967 2.529028 3.058297 2.507046 3.061380 13 H 4.305133 3.869993 3.673524 3.625932 2.728632 14 H 3.999682 3.026822 3.657956 4.256863 3.839277 11 12 13 14 11 H 0.000000 12 H 2.481211 0.000000 13 H 2.411805 2.708903 0.000000 14 H 3.517413 2.273412 1.770015 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1357994 1.5409341 1.4030719 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 331.4101199963 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.44D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.005665 -0.002811 -0.003462 Rot= 0.999997 -0.000216 -0.002273 -0.001205 Ang= -0.30 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04370726 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001308992 0.002433741 -0.003380368 2 6 -0.002811079 -0.003924457 0.006725087 3 6 0.002701272 0.001847406 -0.006357710 4 35 -0.001269984 -0.000529744 0.003147433 5 6 0.000130629 -0.000067906 0.000076201 6 1 0.000013266 0.000036659 -0.000018578 7 1 -0.000013185 0.000007621 -0.000029151 8 1 0.000014584 0.000049282 -0.000019842 9 1 -0.000013046 0.000039134 -0.000038424 10 1 -0.000006595 0.000047374 -0.000009591 11 1 -0.000049564 0.000010234 0.000011157 12 1 -0.000003009 0.000033895 -0.000096238 13 1 -0.000021059 -0.000028760 -0.000027080 14 1 0.000018779 0.000045519 0.000017103 ------------------------------------------------------------------- Cartesian Forces: Max 0.006725087 RMS 0.001893477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004334811 RMS 0.000888962 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 94 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.32D-04 DEPred=-2.33D-04 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 1.0163D+00 4.7054D-01 Trust test= 9.97D-01 RLast= 1.57D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00311 0.01457 0.03802 0.04102 Eigenvalues --- 0.04311 0.04452 0.04598 0.04626 0.04747 Eigenvalues --- 0.04859 0.10976 0.12049 0.12408 0.12495 Eigenvalues --- 0.13022 0.13734 0.14572 0.14928 0.16624 Eigenvalues --- 0.18077 0.18358 0.22988 0.28126 0.29004 Eigenvalues --- 0.30996 0.33119 0.33288 0.33605 0.33712 Eigenvalues --- 0.33969 0.34185 0.34235 0.34640 0.35139 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.11171681D-07 EMin= 2.35142828D-03 Quartic linear search produced a step of 0.02667. Iteration 1 RMS(Cart)= 0.00093348 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000183 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89400 0.00000 0.00000 0.00002 0.00002 2.89402 R2 2.06455 -0.00000 0.00000 0.00000 0.00001 2.06455 R3 2.06333 0.00001 -0.00001 0.00004 0.00003 2.06336 R4 2.06080 -0.00005 0.00001 -0.00014 -0.00013 2.06067 R5 2.91173 0.00008 0.00011 0.00011 0.00022 2.91196 R6 2.90242 -0.00002 0.00001 -0.00021 -0.00020 2.90222 R7 2.07202 0.00008 -0.00003 0.00027 0.00024 2.07226 R8 3.77117 0.00003 -0.00001 -0.00003 -0.00004 3.77113 R9 2.05218 -0.00004 -0.00000 -0.00009 -0.00009 2.05209 R10 2.05279 0.00003 -0.00001 0.00009 0.00008 2.05287 R11 2.06424 0.00003 -0.00000 0.00012 0.00012 2.06435 R12 2.06699 -0.00005 0.00001 -0.00016 -0.00015 2.06685 R13 2.06524 0.00001 -0.00000 0.00004 0.00004 2.06528 A1 1.91380 -0.00003 -0.00002 -0.00024 -0.00026 1.91354 A2 1.95703 0.00002 0.00001 -0.00009 -0.00008 1.95695 A3 1.93730 -0.00000 0.00001 0.00018 0.00020 1.93750 A4 1.88463 -0.00001 0.00001 -0.00033 -0.00031 1.88431 A5 1.88837 0.00003 -0.00001 0.00036 0.00035 1.88872 A6 1.88058 0.00000 -0.00000 0.00013 0.00012 1.88071 A7 2.01443 -0.00037 -0.00008 0.00045 0.00037 2.01480 A8 1.91819 0.00166 0.00060 -0.00009 0.00051 1.91870 A9 1.88512 -0.00131 -0.00052 -0.00033 -0.00085 1.88427 A10 1.92627 -0.00014 -0.00011 -0.00001 -0.00012 1.92615 A11 1.82963 0.00000 0.00008 -0.00019 -0.00012 1.82951 A12 1.88370 0.00005 -0.00001 0.00016 0.00015 1.88385 A13 2.03385 0.00020 0.00007 0.00083 0.00090 2.03475 A14 1.96000 -0.00097 -0.00034 -0.00039 -0.00073 1.95928 A15 1.94712 0.00090 0.00035 -0.00007 0.00028 1.94740 A16 1.82137 -0.00155 -0.00062 0.00012 -0.00050 1.82087 A17 1.78365 0.00147 0.00060 -0.00028 0.00031 1.78395 A18 1.90486 0.00001 -0.00002 -0.00023 -0.00025 1.90461 A19 1.93679 -0.00006 0.00001 -0.00048 -0.00047 1.93633 A20 1.93076 0.00003 -0.00001 0.00042 0.00040 1.93116 A21 1.94752 0.00006 -0.00000 0.00028 0.00028 1.94780 A22 1.88007 0.00002 -0.00000 0.00025 0.00025 1.88032 A23 1.88174 -0.00002 0.00001 -0.00050 -0.00049 1.88126 A24 1.88448 -0.00003 -0.00000 0.00001 0.00001 1.88449 D1 -3.01460 0.00070 0.00004 -0.00025 -0.00021 -3.01482 D2 1.07674 -0.00022 -0.00025 -0.00051 -0.00077 1.07597 D3 -0.97426 -0.00044 -0.00028 -0.00046 -0.00074 -0.97500 D4 -0.92126 0.00067 0.00005 -0.00089 -0.00084 -0.92209 D5 -3.11310 -0.00024 -0.00024 -0.00115 -0.00139 -3.11449 D6 1.11909 -0.00047 -0.00027 -0.00109 -0.00136 1.11773 D7 1.18311 0.00068 0.00006 -0.00066 -0.00060 1.18251 D8 -1.00873 -0.00023 -0.00023 -0.00092 -0.00115 -1.00989 D9 -3.05973 -0.00045 -0.00026 -0.00086 -0.00112 -3.06085 D10 -0.43983 -0.00433 -0.00000 0.00000 0.00000 -0.43983 D11 -2.53921 -0.00160 0.00108 -0.00049 0.00059 -2.53862 D12 1.59903 -0.00157 0.00109 0.00015 0.00124 1.60027 D13 1.74786 -0.00249 0.00066 0.00022 0.00089 1.74874 D14 -0.35152 0.00025 0.00174 -0.00027 0.00147 -0.35005 D15 -2.49647 0.00027 0.00175 0.00038 0.00213 -2.49434 D16 -2.51121 -0.00250 0.00064 0.00029 0.00094 -2.51027 D17 1.67260 0.00023 0.00172 -0.00020 0.00152 1.67412 D18 -0.47235 0.00026 0.00173 0.00045 0.00218 -0.47017 D19 -0.95470 0.00042 0.00013 0.00027 0.00040 -0.95430 D20 1.13108 0.00043 0.00012 0.00055 0.00067 1.13175 D21 -3.05372 0.00045 0.00011 0.00104 0.00115 -3.05257 D22 3.08722 -0.00025 -0.00014 -0.00024 -0.00038 3.08683 D23 -1.11019 -0.00024 -0.00015 0.00004 -0.00011 -1.11030 D24 0.98819 -0.00022 -0.00016 0.00053 0.00037 0.98856 D25 1.09719 -0.00020 -0.00017 -0.00009 -0.00026 1.09693 D26 -3.10022 -0.00020 -0.00018 0.00019 0.00001 -3.10021 D27 -1.00184 -0.00017 -0.00019 0.00068 0.00049 -1.00135 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.003491 0.001800 NO RMS Displacement 0.000933 0.001200 YES Predicted change in Energy=-4.355986D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077707 -1.127195 0.173005 2 6 0 0.141133 0.053197 1.123862 3 6 0 1.546301 0.147730 1.749218 4 35 0 2.574385 -1.556253 1.897141 5 6 0 -0.932954 0.047398 2.221562 6 1 0 -1.051932 -1.032085 -0.312204 7 1 0 0.684266 -1.173109 -0.607697 8 1 0 -0.057210 -2.073885 0.713802 9 1 0 -1.935203 0.036417 1.787128 10 1 0 -0.833957 -0.839908 2.853328 11 1 0 -0.856949 0.928634 2.863497 12 1 0 0.028422 0.978326 0.545976 13 1 0 1.519933 0.534606 2.763539 14 1 0 2.209582 0.765033 1.149956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531452 0.000000 3 C 2.597553 1.540942 0.000000 4 Br 3.192229 3.018113 1.995595 0.000000 5 C 2.511514 1.535787 2.525842 3.870191 0.000000 6 H 1.092515 2.159520 3.520261 4.278566 2.756702 7 H 1.091882 2.190233 2.835978 3.161259 3.479906 8 H 1.090460 2.175308 2.928977 2.931472 2.745925 9 H 2.722073 2.179765 3.483489 4.783836 1.092409 10 H 2.799746 2.177037 2.803590 3.611681 1.093727 11 H 3.474535 2.188352 2.761709 4.345407 1.092901 12 H 2.140932 1.096594 2.107518 3.838185 2.144402 13 H 3.467694 2.195765 1.085917 2.496840 2.558860 14 H 3.125163 2.187664 1.086333 2.465712 3.396892 6 7 8 9 10 6 H 0.000000 7 H 1.766802 0.000000 8 H 1.768475 1.762823 0.000000 9 H 2.515762 3.749635 3.021963 0.000000 10 H 3.178842 3.794038 2.589132 1.765636 0.000000 11 H 3.737313 4.340721 3.778344 1.765574 1.768720 12 H 2.438317 2.527799 3.058020 2.506686 3.061625 13 H 4.304556 3.870383 3.673285 3.624850 2.727297 14 H 4.000627 3.028585 3.658965 4.256303 3.839328 11 12 13 14 11 H 0.000000 12 H 2.481382 0.000000 13 H 2.411393 2.709073 0.000000 14 H 3.516618 2.273267 1.769849 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1366149 1.5398357 1.4019561 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 331.3477598333 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.44D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000913 -0.000993 0.000322 Rot= 1.000000 0.000083 -0.000039 -0.000174 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) = -2732.04370768 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001328461 0.002461839 -0.003356080 2 6 -0.002672799 -0.003834512 0.006586631 3 6 0.002669412 0.001917610 -0.006292867 4 35 -0.001335092 -0.000541872 0.003066980 5 6 -0.000002169 -0.000004687 0.000002187 6 1 0.000004036 0.000001510 -0.000000551 7 1 0.000007054 0.000001615 -0.000002649 8 1 0.000003500 0.000000940 -0.000000295 9 1 -0.000000324 0.000000785 -0.000000109 10 1 0.000000777 0.000000014 -0.000003739 11 1 -0.000001805 -0.000002059 0.000000635 12 1 -0.000001976 0.000003324 -0.000004235 13 1 0.000001554 -0.000001875 0.000003196 14 1 -0.000000627 -0.000002632 0.000000894 ------------------------------------------------------------------- Cartesian Forces: Max 0.006586631 RMS 0.001865767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004260355 RMS 0.000872481 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 94 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.17D-07 DEPred=-4.36D-07 R= 9.57D-01 Trust test= 9.57D-01 RLast= 5.72D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00235 0.00315 0.01392 0.03804 0.04156 Eigenvalues --- 0.04299 0.04454 0.04606 0.04624 0.04712 Eigenvalues --- 0.04864 0.10970 0.12045 0.12432 0.12495 Eigenvalues --- 0.13041 0.13704 0.14575 0.14929 0.16608 Eigenvalues --- 0.18050 0.18312 0.23928 0.28160 0.29042 Eigenvalues --- 0.31662 0.33141 0.33273 0.33508 0.33929 Eigenvalues --- 0.33943 0.34176 0.34238 0.34674 0.35138 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.48499918D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93502 0.06498 Iteration 1 RMS(Cart)= 0.00014115 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89402 -0.00001 -0.00000 -0.00001 -0.00001 2.89402 R2 2.06455 -0.00000 -0.00000 -0.00001 -0.00001 2.06455 R3 2.06336 0.00001 -0.00000 0.00002 0.00002 2.06338 R4 2.06067 -0.00000 0.00001 -0.00001 -0.00001 2.06066 R5 2.91196 -0.00001 -0.00001 0.00000 -0.00001 2.91195 R6 2.90222 0.00000 0.00001 -0.00002 -0.00001 2.90221 R7 2.07226 0.00001 -0.00002 0.00003 0.00002 2.07228 R8 3.77113 0.00000 0.00000 0.00007 0.00007 3.77120 R9 2.05209 0.00000 0.00001 -0.00001 0.00000 2.05209 R10 2.05287 -0.00000 -0.00001 -0.00001 -0.00001 2.05286 R11 2.06435 0.00000 -0.00001 0.00001 0.00000 2.06435 R12 2.06685 -0.00000 0.00001 -0.00002 -0.00001 2.06683 R13 2.06528 -0.00000 -0.00000 0.00000 -0.00000 2.06528 A1 1.91354 0.00000 0.00002 -0.00001 0.00001 1.91355 A2 1.95695 -0.00000 0.00001 -0.00004 -0.00003 1.95692 A3 1.93750 -0.00000 -0.00001 0.00001 0.00000 1.93750 A4 1.88431 0.00000 0.00002 -0.00002 0.00000 1.88431 A5 1.88872 0.00000 -0.00002 0.00006 0.00004 1.88875 A6 1.88071 0.00000 -0.00001 -0.00000 -0.00001 1.88069 A7 2.01480 -0.00046 -0.00002 -0.00004 -0.00007 2.01474 A8 1.91870 0.00162 -0.00003 0.00005 0.00001 1.91871 A9 1.88427 -0.00123 0.00006 -0.00009 -0.00003 1.88424 A10 1.92615 -0.00006 0.00001 0.00005 0.00006 1.92620 A11 1.82951 0.00000 0.00001 0.00001 0.00002 1.82953 A12 1.88385 0.00002 -0.00001 0.00002 0.00001 1.88386 A13 2.03475 -0.00004 -0.00006 -0.00005 -0.00011 2.03463 A14 1.95928 -0.00087 0.00005 0.00002 0.00007 1.95935 A15 1.94740 0.00089 -0.00002 0.00005 0.00004 1.94743 A16 1.82087 -0.00145 0.00003 -0.00006 -0.00002 1.82085 A17 1.78395 0.00154 -0.00002 0.00000 -0.00002 1.78394 A18 1.90461 0.00001 0.00002 0.00003 0.00005 1.90465 A19 1.93633 -0.00000 0.00003 -0.00005 -0.00002 1.93631 A20 1.93116 -0.00000 -0.00003 0.00002 -0.00001 1.93116 A21 1.94780 0.00000 -0.00002 0.00003 0.00001 1.94782 A22 1.88032 0.00000 -0.00002 0.00003 0.00001 1.88033 A23 1.88126 -0.00000 0.00003 -0.00005 -0.00002 1.88124 A24 1.88449 0.00000 -0.00000 0.00001 0.00001 1.88450 D1 -3.01482 0.00069 0.00001 0.00023 0.00024 -3.01458 D2 1.07597 -0.00024 0.00005 0.00016 0.00021 1.07618 D3 -0.97500 -0.00045 0.00005 0.00016 0.00020 -0.97479 D4 -0.92209 0.00069 0.00005 0.00017 0.00023 -0.92186 D5 -3.11449 -0.00024 0.00009 0.00010 0.00019 -3.11430 D6 1.11773 -0.00045 0.00009 0.00010 0.00019 1.11792 D7 1.18251 0.00069 0.00004 0.00015 0.00019 1.18270 D8 -1.00989 -0.00024 0.00008 0.00008 0.00016 -1.00973 D9 -3.06085 -0.00045 0.00007 0.00008 0.00015 -3.06070 D10 -0.43983 -0.00426 -0.00000 0.00000 -0.00000 -0.43983 D11 -2.53862 -0.00155 -0.00004 0.00010 0.00006 -2.53856 D12 1.60027 -0.00158 -0.00008 0.00001 -0.00007 1.60020 D13 1.74874 -0.00246 -0.00006 0.00007 0.00001 1.74875 D14 -0.35005 0.00024 -0.00010 0.00017 0.00007 -0.34998 D15 -2.49434 0.00021 -0.00014 0.00008 -0.00006 -2.49440 D16 -2.51027 -0.00247 -0.00006 0.00012 0.00006 -2.51021 D17 1.67412 0.00024 -0.00010 0.00022 0.00012 1.67424 D18 -0.47017 0.00021 -0.00014 0.00013 -0.00001 -0.47018 D19 -0.95430 0.00038 -0.00003 -0.00025 -0.00028 -0.95458 D20 1.13175 0.00038 -0.00004 -0.00023 -0.00027 1.13148 D21 -3.05257 0.00039 -0.00007 -0.00018 -0.00026 -3.05283 D22 3.08683 -0.00020 0.00002 -0.00027 -0.00024 3.08659 D23 -1.11030 -0.00020 0.00001 -0.00024 -0.00024 -1.11054 D24 0.98856 -0.00020 -0.00002 -0.00020 -0.00022 0.98834 D25 1.09693 -0.00018 0.00002 -0.00032 -0.00030 1.09663 D26 -3.10021 -0.00018 -0.00000 -0.00029 -0.00029 -3.10050 D27 -1.00135 -0.00018 -0.00003 -0.00025 -0.00028 -1.00162 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000378 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-1.169655D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5315 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0925 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0919 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0905 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5409 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5358 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0966 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9956 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0859 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0863 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0924 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0937 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.6378 -DE/DX = 0.0 ! ! A2 A(2,1,7) 112.1249 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.0106 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.9632 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.2156 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.7565 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.4398 -DE/DX = -0.0005 ! ! A8 A(1,2,5) 109.9334 -DE/DX = 0.0016 ! ! A9 A(1,2,12) 107.9607 -DE/DX = -0.0012 ! ! A10 A(3,2,5) 110.36 -DE/DX = -0.0001 ! ! A11 A(3,2,12) 104.823 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.9365 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.5823 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.2584 -DE/DX = -0.0009 ! ! A15 A(2,3,14) 111.5777 -DE/DX = 0.0009 ! ! A16 A(4,3,13) 104.3283 -DE/DX = -0.0015 ! ! A17 A(4,3,14) 102.213 -DE/DX = 0.0015 ! ! A18 A(13,3,14) 109.126 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.9434 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.6475 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.6008 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.7342 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.788 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9733 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -172.7364 -DE/DX = 0.0007 ! ! D2 D(6,1,2,5) 61.6485 -DE/DX = -0.0002 ! ! D3 D(6,1,2,12) -55.8631 -DE/DX = -0.0004 ! ! D4 D(7,1,2,3) -52.832 -DE/DX = 0.0007 ! ! D5 D(7,1,2,5) -178.4471 -DE/DX = -0.0002 ! ! D6 D(7,1,2,12) 64.0412 -DE/DX = -0.0004 ! ! D7 D(8,1,2,3) 67.7529 -DE/DX = 0.0007 ! ! D8 D(8,1,2,5) -57.8622 -DE/DX = -0.0002 ! ! D9 D(8,1,2,12) -175.3739 -DE/DX = -0.0005 ! ! D10 D(1,2,3,4) -25.2002 -DE/DX = -0.0043 ! ! D11 D(1,2,3,13) -145.4523 -DE/DX = -0.0016 ! ! D12 D(1,2,3,14) 91.689 -DE/DX = -0.0016 ! ! D13 D(5,2,3,4) 100.1956 -DE/DX = -0.0025 ! ! D14 D(5,2,3,13) -20.0565 -DE/DX = 0.0002 ! ! D15 D(5,2,3,14) -142.9152 -DE/DX = 0.0002 ! ! D16 D(12,2,3,4) -143.828 -DE/DX = -0.0025 ! ! D17 D(12,2,3,13) 95.9199 -DE/DX = 0.0002 ! ! D18 D(12,2,3,14) -26.9388 -DE/DX = 0.0002 ! ! D19 D(1,2,5,9) -54.6775 -DE/DX = 0.0004 ! ! D20 D(1,2,5,10) 64.8445 -DE/DX = 0.0004 ! ! D21 D(1,2,5,11) -174.8996 -DE/DX = 0.0004 ! ! D22 D(3,2,5,9) 176.8624 -DE/DX = -0.0002 ! ! D23 D(3,2,5,10) -63.6156 -DE/DX = -0.0002 ! ! D24 D(3,2,5,11) 56.6403 -DE/DX = -0.0002 ! ! D25 D(12,2,5,9) 62.8493 -DE/DX = -0.0002 ! ! D26 D(12,2,5,10) -177.6287 -DE/DX = -0.0002 ! ! D27 D(12,2,5,11) -57.3729 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00765034 RMS(Int)= 0.00622136 Iteration 2 RMS(Cart)= 0.00007914 RMS(Int)= 0.00622118 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00622118 Iteration 1 RMS(Cart)= 0.00479668 RMS(Int)= 0.00390248 Iteration 2 RMS(Cart)= 0.00300801 RMS(Int)= 0.00433460 Iteration 3 RMS(Cart)= 0.00188628 RMS(Int)= 0.00496548 Iteration 4 RMS(Cart)= 0.00118284 RMS(Int)= 0.00545577 Iteration 5 RMS(Cart)= 0.00074172 RMS(Int)= 0.00579069 Iteration 6 RMS(Cart)= 0.00046510 RMS(Int)= 0.00600960 Iteration 7 RMS(Cart)= 0.00029165 RMS(Int)= 0.00614998 Iteration 8 RMS(Cart)= 0.00018288 RMS(Int)= 0.00623913 Iteration 9 RMS(Cart)= 0.00011467 RMS(Int)= 0.00629546 Iteration 10 RMS(Cart)= 0.00007191 RMS(Int)= 0.00633094 Iteration 11 RMS(Cart)= 0.00004509 RMS(Int)= 0.00635325 Iteration 12 RMS(Cart)= 0.00002827 RMS(Int)= 0.00636727 Iteration 13 RMS(Cart)= 0.00001773 RMS(Int)= 0.00637606 Iteration 14 RMS(Cart)= 0.00001112 RMS(Int)= 0.00638159 Iteration 15 RMS(Cart)= 0.00000697 RMS(Int)= 0.00638505 Iteration 16 RMS(Cart)= 0.00000437 RMS(Int)= 0.00638722 Iteration 17 RMS(Cart)= 0.00000274 RMS(Int)= 0.00638858 Iteration 18 RMS(Cart)= 0.00000172 RMS(Int)= 0.00638944 Iteration 19 RMS(Cart)= 0.00000108 RMS(Int)= 0.00638997 Iteration 20 RMS(Cart)= 0.00000068 RMS(Int)= 0.00639031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082895 -1.129926 0.186639 2 6 0 0.148765 0.060037 1.122428 3 6 0 1.548096 0.148227 1.761653 4 35 0 2.599593 -1.545859 1.847535 5 6 0 -0.936652 0.046347 2.208864 6 1 0 -1.056241 -1.030674 -0.299497 7 1 0 0.678277 -1.193737 -0.593618 8 1 0 -0.072157 -2.069872 0.739365 9 1 0 -1.934324 0.036919 1.763967 10 1 0 -0.843181 -0.844692 2.836196 11 1 0 -0.868358 0.923732 2.856918 12 1 0 0.042377 0.989774 0.550748 13 1 0 1.526875 0.529231 2.778318 14 1 0 2.207936 0.769399 1.162599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531463 0.000000 3 C 2.602782 1.540945 0.000000 4 Br 3.182345 3.018482 1.995732 0.000000 5 C 2.490363 1.535793 2.526726 3.894959 0.000000 6 H 1.092511 2.159528 3.524304 4.270864 2.732425 7 H 1.091905 2.190239 2.846885 3.126447 3.464059 8 H 1.090468 2.175329 2.930913 2.939536 2.717565 9 H 2.697643 2.179763 3.484198 4.802975 1.092415 10 H 2.771199 2.177037 2.803343 3.649901 1.093724 11 H 3.459024 2.188370 2.764102 4.375433 1.092905 12 H 2.154390 1.096608 2.107530 3.827589 2.144272 13 H 3.472889 2.204836 1.085920 2.514574 2.574183 14 H 3.131747 2.178300 1.086329 2.446008 3.392036 6 7 8 9 10 6 H 0.000000 7 H 1.766819 0.000000 8 H 1.768499 1.762841 0.000000 9 H 2.483680 3.728056 2.992665 0.000000 10 H 3.148420 3.768327 2.547988 1.765645 0.000000 11 H 3.717251 4.333815 3.752283 1.765576 1.768724 12 H 2.451957 2.545911 3.067593 2.507425 3.061495 13 H 4.310306 3.880553 3.670091 3.640216 2.740106 14 H 4.004103 3.045990 3.665980 4.249292 3.836083 11 12 13 14 11 H 0.000000 12 H 2.480367 0.000000 13 H 2.428775 2.716229 0.000000 14 H 3.515412 2.261099 1.769766 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2290266 1.5332494 1.3947702 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 331.3238935877 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.23D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.019154 0.015729 -0.004782 Rot= 0.999975 -0.003477 -0.005419 -0.002976 Ang= -0.81 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04278006 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003225700 0.003451891 -0.005603818 2 6 -0.005432815 -0.005789413 0.009398360 3 6 0.004682468 0.002350950 -0.010466482 4 35 -0.001648234 -0.001033596 0.004637067 5 6 0.000140020 0.001879881 0.001413730 6 1 0.000069440 0.000120165 0.000067017 7 1 -0.000172137 -0.000327878 -0.000217580 8 1 0.000090385 0.000252066 0.000148240 9 1 0.000074837 0.000074612 0.000021220 10 1 0.000083056 0.000052421 -0.000048569 11 1 -0.000234797 0.000036046 0.000316661 12 1 -0.000216170 -0.001045472 -0.000964948 13 1 -0.000340319 -0.001399550 0.000395972 14 1 -0.000321434 0.001377877 0.000903130 ------------------------------------------------------------------- Cartesian Forces: Max 0.010466482 RMS 0.003010010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006743926 RMS 0.001497906 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 95 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00235 0.00315 0.01389 0.03809 0.04156 Eigenvalues --- 0.04301 0.04451 0.04606 0.04625 0.04711 Eigenvalues --- 0.04858 0.10980 0.12044 0.12435 0.12497 Eigenvalues --- 0.13045 0.13705 0.14568 0.14934 0.16598 Eigenvalues --- 0.18039 0.18309 0.23945 0.28153 0.29038 Eigenvalues --- 0.31645 0.33139 0.33273 0.33509 0.33930 Eigenvalues --- 0.33942 0.34176 0.34238 0.34674 0.35144 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.76900420D-04 EMin= 2.34673664D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02267982 RMS(Int)= 0.00043579 Iteration 2 RMS(Cart)= 0.00044246 RMS(Int)= 0.00007303 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00007303 Iteration 1 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89404 0.00022 0.00000 0.00014 0.00014 2.89418 R2 2.06455 -0.00008 0.00000 -0.00006 -0.00006 2.06448 R3 2.06340 0.00005 0.00000 -0.00024 -0.00024 2.06317 R4 2.06069 -0.00014 0.00000 0.00003 0.00003 2.06072 R5 2.91196 0.00035 0.00000 0.00424 0.00424 2.91620 R6 2.90223 0.00114 0.00000 0.00009 0.00009 2.90232 R7 2.07229 -0.00036 0.00000 -0.00028 -0.00028 2.07201 R8 3.77139 0.00021 0.00000 0.00054 0.00054 3.77193 R9 2.05209 -0.00011 0.00000 -0.00019 -0.00019 2.05190 R10 2.05286 0.00010 0.00000 -0.00040 -0.00040 2.05246 R11 2.06436 -0.00008 0.00000 0.00012 0.00012 2.06449 R12 2.06684 -0.00006 0.00000 -0.00013 -0.00013 2.06671 R13 2.06529 0.00020 0.00000 0.00003 0.00003 2.06532 A1 1.91354 -0.00023 0.00000 -0.00105 -0.00105 1.91249 A2 1.95692 0.00074 0.00000 -0.00022 -0.00022 1.95670 A3 1.93751 -0.00048 0.00000 0.00069 0.00069 1.93820 A4 1.88432 -0.00018 0.00000 0.00001 0.00001 1.88432 A5 1.88875 0.00024 0.00000 0.00066 0.00066 1.88941 A6 1.88070 -0.00009 0.00000 -0.00006 -0.00006 1.88063 A7 2.02118 -0.00128 0.00000 -0.00360 -0.00372 2.01747 A8 1.89486 0.00456 0.00000 0.02348 0.02352 1.91838 A9 1.90239 -0.00253 0.00000 -0.02104 -0.02105 1.88134 A10 1.92714 -0.00160 0.00000 -0.00349 -0.00354 1.92360 A11 1.82951 0.00101 0.00000 0.00329 0.00320 1.83271 A12 1.88365 -0.00036 0.00000 -0.00001 0.00011 1.88376 A13 2.03501 0.00082 0.00000 0.00296 0.00271 2.03772 A14 1.97219 -0.00200 0.00000 -0.01280 -0.01287 1.95932 A15 1.93430 0.00166 0.00000 0.01444 0.01433 1.94863 A16 1.84194 -0.00261 0.00000 -0.02410 -0.02430 1.81764 A17 1.76103 0.00241 0.00000 0.02270 0.02243 1.78346 A18 1.90448 0.00004 0.00000 -0.00091 -0.00083 1.90365 A19 1.93631 -0.00008 0.00000 -0.00051 -0.00051 1.93580 A20 1.93116 -0.00019 0.00000 0.00008 0.00008 1.93124 A21 1.94781 0.00051 0.00000 0.00062 0.00062 1.94844 A22 1.88033 0.00009 0.00000 0.00053 0.00053 1.88086 A23 1.88125 -0.00019 0.00000 -0.00079 -0.00079 1.88045 A24 1.88449 -0.00016 0.00000 0.00006 0.00006 1.88455 D1 -3.02478 0.00059 0.00000 0.00345 0.00342 -3.02137 D2 1.07965 -0.00007 0.00000 -0.00852 -0.00859 1.07105 D3 -0.96806 -0.00079 0.00000 -0.00998 -0.00988 -0.97795 D4 -0.93207 0.00068 0.00000 0.00261 0.00258 -0.92949 D5 -3.11083 0.00002 0.00000 -0.00936 -0.00943 -3.12025 D6 1.12465 -0.00070 0.00000 -0.01082 -0.01072 1.11393 D7 1.17250 0.00074 0.00000 0.00287 0.00284 1.17534 D8 -1.00625 0.00008 0.00000 -0.00910 -0.00917 -1.01542 D9 -3.05396 -0.00064 0.00000 -0.01056 -0.01046 -3.06443 D10 -0.37699 -0.00674 0.00000 0.00000 -0.00000 -0.37700 D11 -2.51576 -0.00206 0.00000 0.04209 0.04203 -2.47373 D12 1.62364 -0.00190 0.00000 0.04174 0.04183 1.66548 D13 1.78504 -0.00290 0.00000 0.02609 0.02605 1.81109 D14 -0.35372 0.00179 0.00000 0.06818 0.06808 -0.28564 D15 -2.49750 0.00195 0.00000 0.06783 0.06788 -2.42962 D16 -2.47372 -0.00353 0.00000 0.02620 0.02622 -2.44750 D17 1.67069 0.00115 0.00000 0.06830 0.06826 1.73895 D18 -0.47309 0.00132 0.00000 0.06794 0.06806 -0.40503 D19 -0.96032 0.00045 0.00000 0.00127 0.00127 -0.95905 D20 1.12573 0.00039 0.00000 0.00166 0.00165 1.12739 D21 -3.05858 0.00040 0.00000 0.00221 0.00220 -3.05638 D22 3.08964 -0.00010 0.00000 -0.00884 -0.00887 3.08077 D23 -1.10749 -0.00017 0.00000 -0.00845 -0.00848 -1.11597 D24 0.99138 -0.00016 0.00000 -0.00790 -0.00793 0.98345 D25 1.09932 -0.00027 0.00000 -0.01092 -0.01089 1.08844 D26 -3.09781 -0.00033 0.00000 -0.01054 -0.01050 -3.10831 D27 -0.99894 -0.00032 0.00000 -0.00999 -0.00995 -1.00889 Item Value Threshold Converged? Maximum Force 0.002006 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.092536 0.001800 NO RMS Displacement 0.022678 0.001200 NO Predicted change in Energy=-2.447807D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079705 -1.137949 0.180941 2 6 0 0.142698 0.049888 1.121780 3 6 0 1.546300 0.144090 1.756173 4 35 0 2.613940 -1.540790 1.829817 5 6 0 -0.935694 0.060191 2.215296 6 1 0 -1.053843 -1.043123 -0.304413 7 1 0 0.681622 -1.192007 -0.599727 8 1 0 -0.061439 -2.080516 0.729024 9 1 0 -1.936140 0.055919 1.776433 10 1 0 -0.847139 -0.824086 2.852705 11 1 0 -0.855226 0.944614 2.852320 12 1 0 0.035086 0.968487 0.532867 13 1 0 1.509624 0.480264 2.787990 14 1 0 2.198024 0.803925 1.190908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531534 0.000000 3 C 2.601705 1.543187 0.000000 4 Br 3.183833 3.023013 1.996020 0.000000 5 C 2.511345 1.535843 2.525495 3.913008 0.000000 6 H 1.092477 2.158799 3.523668 4.272615 2.753215 7 H 1.091781 2.190053 2.843077 3.123809 3.479665 8 H 1.090486 2.175902 2.930653 2.942907 2.748809 9 H 2.723465 2.179489 3.483615 4.822401 1.092479 10 H 2.797461 2.177088 2.805049 3.679542 1.093653 11 H 3.474876 2.188871 2.758569 4.388377 1.092922 12 H 2.138715 1.096459 2.111842 3.824792 2.144290 13 H 3.455615 2.197718 1.085820 2.494447 2.546373 14 H 3.158949 2.190369 1.086118 2.465538 3.379749 6 7 8 9 10 6 H 0.000000 7 H 1.766697 0.000000 8 H 1.768910 1.762716 0.000000 9 H 2.513217 3.749151 3.029178 0.000000 10 H 3.171451 3.793648 2.589587 1.765982 0.000000 11 H 3.735708 4.340931 3.780197 1.765131 1.768718 12 H 2.435853 2.523592 3.056830 2.502992 3.061582 13 H 4.295931 3.867648 3.642138 3.616158 2.694410 14 H 4.027681 3.080519 3.693035 4.241894 3.832103 11 12 13 14 11 H 0.000000 12 H 2.484569 0.000000 13 H 2.410866 2.738284 0.000000 14 H 3.478853 2.266804 1.768989 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2278483 1.5280841 1.3860623 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 330.9316302599 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.32D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.006925 -0.002769 -0.003509 Rot= 0.999996 -0.000209 -0.002511 -0.001445 Ang= -0.33 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04301961 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001354424 0.002304129 -0.003217371 2 6 -0.002391939 -0.003510347 0.005966049 3 6 0.002508287 0.001870561 -0.005738012 4 35 -0.001220691 -0.000601185 0.002823523 5 6 -0.000083022 0.000171258 -0.000091524 6 1 -0.000058679 -0.000049088 0.000024604 7 1 -0.000066517 0.000000712 0.000056845 8 1 -0.000041017 -0.000059001 0.000000337 9 1 0.000013937 -0.000057061 0.000028116 10 1 0.000004664 -0.000062204 0.000040636 11 1 0.000046540 -0.000005878 -0.000003768 12 1 0.000030987 -0.000056766 0.000118689 13 1 -0.000038921 -0.000010526 0.000010886 14 1 -0.000058051 0.000065395 -0.000019009 ------------------------------------------------------------------- Cartesian Forces: Max 0.005966049 RMS 0.001716694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003908455 RMS 0.000801170 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 95 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.40D-04 DEPred=-2.45D-04 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 1.0163D+00 4.9377D-01 Trust test= 9.79D-01 RLast= 1.65D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00315 0.01426 0.03799 0.04158 Eigenvalues --- 0.04291 0.04451 0.04607 0.04623 0.04713 Eigenvalues --- 0.04847 0.10970 0.12044 0.12410 0.12492 Eigenvalues --- 0.13033 0.13712 0.14573 0.14929 0.16634 Eigenvalues --- 0.18096 0.18334 0.23802 0.28167 0.29043 Eigenvalues --- 0.31644 0.33141 0.33275 0.33511 0.33930 Eigenvalues --- 0.33947 0.34181 0.34238 0.34671 0.35138 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.32592457D-06 EMin= 2.35061649D-03 Quartic linear search produced a step of 0.01014. Iteration 1 RMS(Cart)= 0.00151534 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89418 0.00005 0.00000 -0.00007 -0.00007 2.89411 R2 2.06448 0.00004 -0.00000 0.00011 0.00011 2.06459 R3 2.06317 -0.00009 -0.00000 -0.00028 -0.00029 2.06288 R4 2.06072 0.00005 0.00000 0.00023 0.00023 2.06095 R5 2.91620 -0.00004 0.00004 -0.00016 -0.00011 2.91609 R6 2.90232 -0.00001 0.00000 0.00007 0.00007 2.90239 R7 2.07201 -0.00011 -0.00000 -0.00031 -0.00032 2.07169 R8 3.77193 -0.00004 0.00001 -0.00069 -0.00068 3.77125 R9 2.05190 0.00001 -0.00000 0.00005 0.00005 2.05195 R10 2.05246 0.00002 -0.00000 0.00007 0.00007 2.05254 R11 2.06449 -0.00002 0.00000 -0.00011 -0.00011 2.06437 R12 2.06671 0.00007 -0.00000 0.00029 0.00029 2.06699 R13 2.06532 -0.00000 0.00000 -0.00003 -0.00003 2.06530 A1 1.91249 0.00001 -0.00001 0.00007 0.00006 1.91255 A2 1.95670 0.00001 -0.00000 0.00028 0.00028 1.95698 A3 1.93820 0.00004 0.00001 0.00009 0.00010 1.93830 A4 1.88432 0.00000 0.00000 0.00032 0.00032 1.88465 A5 1.88941 -0.00006 0.00001 -0.00086 -0.00085 1.88856 A6 1.88063 -0.00001 -0.00000 0.00006 0.00006 1.88070 A7 2.01747 -0.00031 -0.00004 0.00077 0.00073 2.01820 A8 1.91838 0.00147 0.00024 -0.00000 0.00024 1.91862 A9 1.88134 -0.00113 -0.00021 0.00058 0.00037 1.88170 A10 1.92360 -0.00012 -0.00004 -0.00033 -0.00037 1.92323 A11 1.83271 -0.00003 0.00003 -0.00061 -0.00057 1.83213 A12 1.88376 0.00002 0.00000 -0.00050 -0.00049 1.88327 A13 2.03772 0.00012 0.00003 0.00061 0.00064 2.03836 A14 1.95932 -0.00087 -0.00013 -0.00063 -0.00076 1.95856 A15 1.94863 0.00072 0.00015 -0.00072 -0.00057 1.94806 A16 1.81764 -0.00137 -0.00025 0.00013 -0.00012 1.81752 A17 1.78346 0.00142 0.00023 0.00076 0.00099 1.78445 A18 1.90365 0.00006 -0.00001 -0.00001 -0.00002 1.90362 A19 1.93580 0.00004 -0.00001 0.00050 0.00050 1.93630 A20 1.93124 -0.00001 0.00000 -0.00022 -0.00022 1.93103 A21 1.94844 -0.00005 0.00001 -0.00041 -0.00040 1.94804 A22 1.88086 -0.00003 0.00001 -0.00034 -0.00034 1.88052 A23 1.88045 0.00003 -0.00001 0.00060 0.00059 1.88105 A24 1.88455 0.00001 0.00000 -0.00013 -0.00013 1.88442 D1 -3.02137 0.00059 0.00003 -0.00348 -0.00345 -3.02482 D2 1.07105 -0.00025 -0.00009 -0.00364 -0.00373 1.06733 D3 -0.97795 -0.00043 -0.00010 -0.00338 -0.00348 -0.98142 D4 -0.92949 0.00061 0.00003 -0.00285 -0.00283 -0.93232 D5 -3.12025 -0.00022 -0.00010 -0.00301 -0.00311 -3.12336 D6 1.11393 -0.00041 -0.00011 -0.00275 -0.00285 1.11108 D7 1.17534 0.00063 0.00003 -0.00252 -0.00249 1.17285 D8 -1.01542 -0.00021 -0.00009 -0.00267 -0.00277 -1.01819 D9 -3.06443 -0.00039 -0.00011 -0.00241 -0.00251 -3.06694 D10 -0.37700 -0.00391 -0.00000 0.00000 0.00000 -0.37699 D11 -2.47373 -0.00143 0.00043 -0.00012 0.00030 -2.47343 D12 1.66548 -0.00139 0.00042 0.00089 0.00132 1.66679 D13 1.81109 -0.00225 0.00026 0.00033 0.00059 1.81168 D14 -0.28564 0.00023 0.00069 0.00020 0.00089 -0.28475 D15 -2.42962 0.00026 0.00069 0.00122 0.00190 -2.42772 D16 -2.44750 -0.00231 0.00027 -0.00074 -0.00047 -2.44797 D17 1.73895 0.00018 0.00069 -0.00086 -0.00017 1.73878 D18 -0.40503 0.00021 0.00069 0.00015 0.00084 -0.40419 D19 -0.95905 0.00040 0.00001 0.00245 0.00246 -0.95659 D20 1.12739 0.00039 0.00002 0.00220 0.00222 1.12961 D21 -3.05638 0.00037 0.00002 0.00162 0.00164 -3.05474 D22 3.08077 -0.00022 -0.00009 0.00169 0.00160 3.08237 D23 -1.11597 -0.00023 -0.00009 0.00145 0.00136 -1.11461 D24 0.98345 -0.00025 -0.00008 0.00086 0.00078 0.98423 D25 1.08844 -0.00013 -0.00011 0.00286 0.00275 1.09118 D26 -3.10831 -0.00014 -0.00011 0.00261 0.00251 -3.10580 D27 -1.00889 -0.00016 -0.00010 0.00202 0.00192 -1.00696 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.004303 0.001800 NO RMS Displacement 0.001515 0.001200 NO Predicted change in Energy=-6.648184D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079936 -1.137911 0.180293 2 6 0 0.143161 0.049441 1.121520 3 6 0 1.546391 0.143423 1.756622 4 35 0 2.614566 -1.540649 1.831200 5 6 0 -0.935454 0.060641 2.214857 6 1 0 -1.055494 -1.044140 -0.302540 7 1 0 0.679581 -1.190827 -0.602004 8 1 0 -0.059884 -2.080997 0.727660 9 1 0 -1.935983 0.054911 1.776350 10 1 0 -0.846284 -0.822879 2.853489 11 1 0 -0.854921 0.945842 2.850766 12 1 0 0.036351 0.968381 0.533307 13 1 0 1.508374 0.479269 2.788522 14 1 0 2.197639 0.804402 1.192073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531497 0.000000 3 C 2.602224 1.543128 0.000000 4 Br 3.185598 3.023223 1.995660 0.000000 5 C 2.511552 1.535879 2.525151 3.913307 0.000000 6 H 1.092535 2.158851 3.524238 4.274191 2.751770 7 H 1.091629 2.190101 2.845119 3.128423 3.479830 8 H 1.090607 2.176032 2.930346 2.943206 2.750453 9 H 2.723074 2.179833 3.483554 4.822481 1.092419 10 H 2.798663 2.177076 2.803881 3.679369 1.093805 11 H 3.474774 2.188606 2.758138 4.388564 1.092907 12 H 2.138834 1.096291 2.111227 3.824520 2.143830 13 H 3.455555 2.197147 1.085843 2.494033 2.544924 14 H 3.159688 2.189937 1.086155 2.466085 3.378690 6 7 8 9 10 6 H 0.000000 7 H 1.766828 0.000000 8 H 1.768508 1.762730 0.000000 9 H 2.510967 3.748280 3.030116 0.000000 10 H 3.170685 3.795271 2.592380 1.765839 0.000000 11 H 3.734112 4.340699 3.781721 1.765453 1.768743 12 H 2.437418 2.522867 3.057081 2.503933 3.061192 13 H 4.295213 3.869339 3.641641 3.614992 2.691510 14 H 4.029125 3.082880 3.692914 4.241456 3.830641 11 12 13 14 11 H 0.000000 12 H 2.483040 0.000000 13 H 2.409715 2.737166 0.000000 14 H 3.476980 2.265398 1.769024 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2275929 1.5276350 1.3855319 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 330.9077632933 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.32D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.001489 -0.000710 0.000028 Rot= 1.000000 0.000109 0.000148 -0.000019 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) = -2732.04302021 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001246437 0.002184670 -0.003060208 2 6 -0.002490047 -0.003511452 0.005997723 3 6 0.002467769 0.001973099 -0.005683659 4 35 -0.001223291 -0.000635075 0.002755703 5 6 0.000000682 -0.000008256 0.000009311 6 1 0.000002365 0.000005426 -0.000006512 7 1 0.000006678 -0.000000012 -0.000004575 8 1 0.000000175 0.000005133 -0.000006161 9 1 -0.000001507 -0.000000412 -0.000002934 10 1 -0.000006034 0.000002437 0.000000985 11 1 -0.000000499 -0.000003106 -0.000000419 12 1 -0.000007099 -0.000007234 -0.000002177 13 1 0.000002719 0.000000087 -0.000003765 14 1 0.000001652 -0.000005305 0.000006689 ------------------------------------------------------------------- Cartesian Forces: Max 0.005997723 RMS 0.001704167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003872968 RMS 0.000792695 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 95 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.94D-07 DEPred=-6.65D-07 R= 8.94D-01 Trust test= 8.94D-01 RLast= 1.16D-02 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00235 0.00338 0.01408 0.03799 0.04144 Eigenvalues --- 0.04355 0.04450 0.04605 0.04624 0.04707 Eigenvalues --- 0.04832 0.10884 0.12045 0.12384 0.12492 Eigenvalues --- 0.13027 0.13740 0.14575 0.14962 0.16698 Eigenvalues --- 0.18092 0.18284 0.24546 0.28192 0.29073 Eigenvalues --- 0.31771 0.33126 0.33320 0.33458 0.33932 Eigenvalues --- 0.33970 0.34172 0.34238 0.34706 0.35130 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.77501541D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85170 0.14830 Iteration 1 RMS(Cart)= 0.00025211 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89411 0.00001 0.00001 0.00003 0.00004 2.89415 R2 2.06459 0.00000 -0.00002 0.00003 0.00001 2.06460 R3 2.06288 0.00001 0.00004 -0.00003 0.00002 2.06290 R4 2.06095 -0.00001 -0.00003 0.00001 -0.00003 2.06092 R5 2.91609 0.00001 0.00002 0.00004 0.00006 2.91615 R6 2.90239 0.00001 -0.00001 0.00003 0.00002 2.90241 R7 2.07169 -0.00000 0.00005 -0.00006 -0.00002 2.07167 R8 3.77125 -0.00002 0.00010 -0.00018 -0.00008 3.77117 R9 2.05195 -0.00000 -0.00001 -0.00000 -0.00001 2.05194 R10 2.05254 -0.00001 -0.00001 -0.00001 -0.00002 2.05252 R11 2.06437 0.00000 0.00002 -0.00001 0.00001 2.06438 R12 2.06699 -0.00000 -0.00004 0.00003 -0.00001 2.06698 R13 2.06530 -0.00000 0.00000 -0.00001 -0.00000 2.06529 A1 1.91255 -0.00000 -0.00001 -0.00002 -0.00003 1.91252 A2 1.95698 -0.00000 -0.00004 0.00002 -0.00002 1.95696 A3 1.93830 0.00000 -0.00001 0.00007 0.00005 1.93835 A4 1.88465 -0.00000 -0.00005 0.00001 -0.00004 1.88461 A5 1.88856 0.00000 0.00013 -0.00009 0.00004 1.88860 A6 1.88070 -0.00000 -0.00001 0.00001 -0.00000 1.88069 A7 2.01820 -0.00042 -0.00011 0.00005 -0.00005 2.01814 A8 1.91862 0.00148 -0.00003 0.00005 0.00002 1.91863 A9 1.88170 -0.00112 -0.00005 -0.00002 -0.00007 1.88163 A10 1.92323 -0.00005 0.00005 -0.00002 0.00003 1.92327 A11 1.83213 0.00000 0.00009 0.00000 0.00009 1.83222 A12 1.88327 0.00002 0.00007 -0.00009 -0.00001 1.88326 A13 2.03836 -0.00005 -0.00009 -0.00005 -0.00015 2.03821 A14 1.95856 -0.00079 0.00011 -0.00006 0.00005 1.95862 A15 1.94806 0.00082 0.00008 -0.00004 0.00005 1.94810 A16 1.81752 -0.00131 0.00002 0.00003 0.00005 1.81757 A17 1.78445 0.00139 -0.00015 0.00015 0.00000 1.78445 A18 1.90362 -0.00000 0.00000 -0.00001 -0.00001 1.90362 A19 1.93630 -0.00000 -0.00007 0.00003 -0.00004 1.93626 A20 1.93103 0.00001 0.00003 0.00004 0.00008 1.93110 A21 1.94804 -0.00000 0.00006 -0.00007 -0.00002 1.94802 A22 1.88052 -0.00000 0.00005 -0.00006 -0.00001 1.88051 A23 1.88105 0.00000 -0.00009 0.00008 -0.00001 1.88104 A24 1.88442 -0.00000 0.00002 -0.00003 -0.00001 1.88441 D1 -3.02482 0.00063 0.00051 0.00016 0.00067 -3.02414 D2 1.06733 -0.00021 0.00055 0.00010 0.00066 1.06798 D3 -0.98142 -0.00041 0.00052 0.00019 0.00070 -0.98072 D4 -0.93232 0.00063 0.00042 0.00017 0.00059 -0.93173 D5 -3.12336 -0.00022 0.00046 0.00011 0.00057 -3.12279 D6 1.11108 -0.00041 0.00042 0.00020 0.00062 1.11170 D7 1.17285 0.00063 0.00037 0.00025 0.00062 1.17347 D8 -1.01819 -0.00022 0.00041 0.00019 0.00060 -1.01759 D9 -3.06694 -0.00041 0.00037 0.00027 0.00064 -3.06630 D10 -0.37699 -0.00387 -0.00000 0.00000 -0.00000 -0.37699 D11 -2.47343 -0.00141 -0.00004 0.00004 -0.00000 -2.47343 D12 1.66679 -0.00144 -0.00020 0.00013 -0.00007 1.66672 D13 1.81168 -0.00224 -0.00009 0.00010 0.00001 1.81169 D14 -0.28475 0.00022 -0.00013 0.00014 0.00001 -0.28474 D15 -2.42772 0.00019 -0.00028 0.00023 -0.00006 -2.42778 D16 -2.44797 -0.00224 0.00007 -0.00001 0.00006 -2.44792 D17 1.73878 0.00022 0.00003 0.00003 0.00006 1.73884 D18 -0.40419 0.00019 -0.00012 0.00012 -0.00001 -0.40420 D19 -0.95659 0.00035 -0.00036 0.00026 -0.00011 -0.95670 D20 1.12961 0.00035 -0.00033 0.00023 -0.00010 1.12951 D21 -3.05474 0.00035 -0.00024 0.00018 -0.00006 -3.05480 D22 3.08237 -0.00018 -0.00024 0.00016 -0.00008 3.08229 D23 -1.11461 -0.00018 -0.00020 0.00014 -0.00007 -1.11468 D24 0.98423 -0.00018 -0.00012 0.00008 -0.00003 0.98419 D25 1.09118 -0.00017 -0.00041 0.00022 -0.00019 1.09099 D26 -3.10580 -0.00017 -0.00037 0.00019 -0.00018 -3.10598 D27 -1.00696 -0.00017 -0.00029 0.00014 -0.00015 -1.00711 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000887 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-1.829038D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5315 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0925 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0906 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5431 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5359 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0963 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9957 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0858 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0862 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0924 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0938 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.581 -DE/DX = 0.0 ! ! A2 A(2,1,7) 112.1267 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.0565 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.9823 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.2064 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.7559 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.6343 -DE/DX = -0.0004 ! ! A8 A(1,2,5) 109.9286 -DE/DX = 0.0015 ! ! A9 A(1,2,12) 107.8137 -DE/DX = -0.0011 ! ! A10 A(3,2,5) 110.1932 -DE/DX = -0.0001 ! ! A11 A(3,2,12) 104.9734 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.9035 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.7893 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.2174 -DE/DX = -0.0008 ! ! A15 A(2,3,14) 111.6154 -DE/DX = 0.0008 ! ! A16 A(4,3,13) 104.1364 -DE/DX = -0.0013 ! ! A17 A(4,3,14) 102.2413 -DE/DX = 0.0014 ! ! A18 A(13,3,14) 109.0697 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.9417 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.6396 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.6143 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.7459 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.7761 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9694 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -173.3092 -DE/DX = 0.0006 ! ! D2 D(6,1,2,5) 61.1534 -DE/DX = -0.0002 ! ! D3 D(6,1,2,12) -56.2313 -DE/DX = -0.0004 ! ! D4 D(7,1,2,3) -53.4179 -DE/DX = 0.0006 ! ! D5 D(7,1,2,5) -178.9553 -DE/DX = -0.0002 ! ! D6 D(7,1,2,12) 63.6599 -DE/DX = -0.0004 ! ! D7 D(8,1,2,3) 67.1994 -DE/DX = 0.0006 ! ! D8 D(8,1,2,5) -58.338 -DE/DX = -0.0002 ! ! D9 D(8,1,2,12) -175.7227 -DE/DX = -0.0004 ! ! D10 D(1,2,3,4) -21.6002 -DE/DX = -0.0039 ! ! D11 D(1,2,3,13) -141.7169 -DE/DX = -0.0014 ! ! D12 D(1,2,3,14) 95.5001 -DE/DX = -0.0014 ! ! D13 D(5,2,3,4) 103.8016 -DE/DX = -0.0022 ! ! D14 D(5,2,3,13) -16.3151 -DE/DX = 0.0002 ! ! D15 D(5,2,3,14) -139.0981 -DE/DX = 0.0002 ! ! D16 D(12,2,3,4) -140.2586 -DE/DX = -0.0022 ! ! D17 D(12,2,3,13) 99.6247 -DE/DX = 0.0002 ! ! D18 D(12,2,3,14) -23.1582 -DE/DX = 0.0002 ! ! D19 D(1,2,5,9) -54.8087 -DE/DX = 0.0003 ! ! D20 D(1,2,5,10) 64.7218 -DE/DX = 0.0003 ! ! D21 D(1,2,5,11) -175.0237 -DE/DX = 0.0003 ! ! D22 D(3,2,5,9) 176.6069 -DE/DX = -0.0002 ! ! D23 D(3,2,5,10) -63.8626 -DE/DX = -0.0002 ! ! D24 D(3,2,5,11) 56.3919 -DE/DX = -0.0002 ! ! D25 D(12,2,5,9) 62.5201 -DE/DX = -0.0002 ! ! D26 D(12,2,5,10) -177.9494 -DE/DX = -0.0002 ! ! D27 D(12,2,5,11) -57.6948 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00763057 RMS(Int)= 0.00621918 Iteration 2 RMS(Cart)= 0.00007992 RMS(Int)= 0.00621900 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00621900 Iteration 1 RMS(Cart)= 0.00478105 RMS(Int)= 0.00389837 Iteration 2 RMS(Cart)= 0.00299617 RMS(Int)= 0.00433024 Iteration 3 RMS(Cart)= 0.00187757 RMS(Int)= 0.00496020 Iteration 4 RMS(Cart)= 0.00117657 RMS(Int)= 0.00544937 Iteration 5 RMS(Cart)= 0.00073728 RMS(Int)= 0.00578326 Iteration 6 RMS(Cart)= 0.00046200 RMS(Int)= 0.00600134 Iteration 7 RMS(Cart)= 0.00028950 RMS(Int)= 0.00614107 Iteration 8 RMS(Cart)= 0.00018141 RMS(Int)= 0.00622976 Iteration 9 RMS(Cart)= 0.00011367 RMS(Int)= 0.00628575 Iteration 10 RMS(Cart)= 0.00007123 RMS(Int)= 0.00632100 Iteration 11 RMS(Cart)= 0.00004463 RMS(Int)= 0.00634314 Iteration 12 RMS(Cart)= 0.00002797 RMS(Int)= 0.00635705 Iteration 13 RMS(Cart)= 0.00001753 RMS(Int)= 0.00636577 Iteration 14 RMS(Cart)= 0.00001098 RMS(Int)= 0.00637124 Iteration 15 RMS(Cart)= 0.00000688 RMS(Int)= 0.00637466 Iteration 16 RMS(Cart)= 0.00000431 RMS(Int)= 0.00637681 Iteration 17 RMS(Cart)= 0.00000270 RMS(Int)= 0.00637816 Iteration 18 RMS(Cart)= 0.00000169 RMS(Int)= 0.00637900 Iteration 19 RMS(Cart)= 0.00000106 RMS(Int)= 0.00637953 Iteration 20 RMS(Cart)= 0.00000066 RMS(Int)= 0.00637986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085519 -1.140535 0.193630 2 6 0 0.150996 0.055888 1.120035 3 6 0 1.548324 0.143129 1.769056 4 35 0 2.640027 -1.527463 1.782773 5 6 0 -0.938879 0.059346 2.202230 6 1 0 -1.060001 -1.041771 -0.290391 7 1 0 0.673282 -1.211677 -0.587947 8 1 0 -0.076010 -2.076931 0.752640 9 1 0 -1.934809 0.055285 1.753336 10 1 0 -0.855432 -0.827925 2.836416 11 1 0 -0.865870 0.940763 2.844277 12 1 0 0.050722 0.979558 0.538120 13 1 0 1.515229 0.473289 2.802956 14 1 0 2.196049 0.807949 1.204981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531532 0.000000 3 C 2.607528 1.543167 0.000000 4 Br 3.178630 3.023491 1.995716 0.000000 5 C 2.490464 1.535899 2.526032 3.937318 0.000000 6 H 1.092541 2.158858 3.528267 4.268971 2.727689 7 H 1.091651 2.190138 2.855987 3.096469 3.464051 8 H 1.090605 2.176103 2.932615 2.956341 2.722045 9 H 2.698618 2.179828 3.484276 4.840980 1.092428 10 H 2.770344 2.177151 2.803613 3.717224 1.093802 11 H 3.459288 2.188614 2.760552 4.417040 1.092909 12 H 2.152214 1.096288 2.111309 3.812980 2.143680 13 H 3.460549 2.206259 1.085840 2.511763 2.560247 14 H 3.166223 2.180609 1.086147 2.446448 3.373824 6 7 8 9 10 6 H 0.000000 7 H 1.766827 0.000000 8 H 1.768532 1.762747 0.000000 9 H 2.479040 3.726786 3.000478 0.000000 10 H 3.140780 3.769681 2.551399 1.765836 0.000000 11 H 3.714064 4.333837 3.755702 1.765462 1.768736 12 H 2.450695 2.541086 3.066627 2.504668 3.061090 13 H 4.300698 3.878944 3.638607 3.630315 2.704498 14 H 4.032302 3.100371 3.699919 4.234522 3.827427 11 12 13 14 11 H 0.000000 12 H 2.481936 0.000000 13 H 2.426905 2.744188 0.000000 14 H 3.475669 2.253126 1.768908 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3222145 1.5206618 1.3779794 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 330.8529182614 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.12D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.018559 0.014713 -0.004640 Rot= 0.999975 -0.003237 -0.005340 -0.003239 Ang= -0.81 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04216233 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003167421 0.003144431 -0.005282130 2 6 -0.005208937 -0.005507218 0.008789648 3 6 0.004412905 0.002646052 -0.009808937 4 35 -0.001566916 -0.001200300 0.004245766 5 6 0.000154554 0.001895059 0.001409565 6 1 0.000074688 0.000106123 0.000068448 7 1 -0.000172571 -0.000322076 -0.000211682 8 1 0.000098741 0.000234129 0.000160654 9 1 0.000079995 0.000079060 0.000017408 10 1 0.000083971 0.000056934 -0.000055501 11 1 -0.000236691 0.000040987 0.000317569 12 1 -0.000206317 -0.001059180 -0.000960561 13 1 -0.000316813 -0.001438021 0.000337197 14 1 -0.000364029 0.001324017 0.000972558 ------------------------------------------------------------------- Cartesian Forces: Max 0.009808937 RMS 0.002847020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006316495 RMS 0.001417014 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 96 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00235 0.00338 0.01405 0.03805 0.04144 Eigenvalues --- 0.04357 0.04447 0.04604 0.04624 0.04707 Eigenvalues --- 0.04829 0.10896 0.12044 0.12388 0.12492 Eigenvalues --- 0.13029 0.13745 0.14568 0.14966 0.16687 Eigenvalues --- 0.18081 0.18282 0.24561 0.28186 0.29071 Eigenvalues --- 0.31754 0.33123 0.33320 0.33459 0.33930 Eigenvalues --- 0.33970 0.34172 0.34238 0.34707 0.35136 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.80186560D-04 EMin= 2.34681893D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02296581 RMS(Int)= 0.00044249 Iteration 2 RMS(Cart)= 0.00044713 RMS(Int)= 0.00007212 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00007212 Iteration 1 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89418 0.00023 0.00000 0.00029 0.00029 2.89447 R2 2.06460 -0.00009 0.00000 0.00013 0.00013 2.06474 R3 2.06292 0.00005 0.00000 -0.00060 -0.00060 2.06232 R4 2.06095 -0.00012 0.00000 0.00029 0.00029 2.06124 R5 2.91616 0.00025 0.00000 0.00409 0.00409 2.92026 R6 2.90243 0.00114 0.00000 0.00037 0.00037 2.90279 R7 2.07168 -0.00036 0.00000 -0.00089 -0.00089 2.07079 R8 3.77136 0.00018 0.00000 -0.00109 -0.00109 3.77027 R9 2.05194 -0.00011 0.00000 -0.00013 -0.00013 2.05181 R10 2.05252 0.00009 0.00000 -0.00037 -0.00037 2.05215 R11 2.06439 -0.00008 0.00000 -0.00003 -0.00003 2.06436 R12 2.06699 -0.00007 0.00000 0.00023 0.00023 2.06722 R13 2.06530 0.00020 0.00000 -0.00002 -0.00002 2.06528 A1 1.91251 -0.00021 0.00000 -0.00095 -0.00095 1.91157 A2 1.95696 0.00072 0.00000 0.00011 0.00011 1.95707 A3 1.93836 -0.00049 0.00000 0.00096 0.00096 1.93931 A4 1.88461 -0.00018 0.00000 0.00030 0.00030 1.88491 A5 1.88859 0.00024 0.00000 -0.00048 -0.00048 1.88811 A6 1.88070 -0.00008 0.00000 0.00004 0.00004 1.88074 A7 2.02462 -0.00131 0.00000 -0.00319 -0.00330 2.02132 A8 1.89482 0.00444 0.00000 0.02371 0.02375 1.91857 A9 1.89968 -0.00238 0.00000 -0.02026 -0.02026 1.87942 A10 1.92418 -0.00158 0.00000 -0.00409 -0.00416 1.92002 A11 1.83220 0.00103 0.00000 0.00317 0.00309 1.83528 A12 1.88305 -0.00037 0.00000 -0.00072 -0.00059 1.88246 A13 2.03856 0.00066 0.00000 0.00291 0.00265 2.04121 A14 1.97148 -0.00189 0.00000 -0.01333 -0.01341 1.95808 A15 1.93497 0.00158 0.00000 0.01370 0.01358 1.94855 A16 1.83864 -0.00240 0.00000 -0.02347 -0.02367 1.81497 A17 1.76168 0.00229 0.00000 0.02370 0.02342 1.78510 A18 1.90346 0.00004 0.00000 -0.00113 -0.00105 1.90241 A19 1.93626 -0.00008 0.00000 0.00005 0.00005 1.93630 A20 1.93111 -0.00020 0.00000 0.00010 0.00010 1.93121 A21 1.94802 0.00052 0.00000 -0.00006 -0.00006 1.94796 A22 1.88051 0.00010 0.00000 0.00000 0.00000 1.88051 A23 1.88105 -0.00019 0.00000 0.00009 0.00009 1.88113 A24 1.88441 -0.00016 0.00000 -0.00018 -0.00018 1.88423 D1 -3.03439 0.00052 0.00000 0.00136 0.00134 -3.03305 D2 1.07149 -0.00005 0.00000 -0.01037 -0.01044 1.06105 D3 -0.97398 -0.00075 0.00000 -0.01150 -0.01141 -0.98539 D4 -0.94198 0.00062 0.00000 0.00117 0.00115 -0.94083 D5 -3.11929 0.00005 0.00000 -0.01056 -0.01063 -3.12991 D6 1.11844 -0.00066 0.00000 -0.01170 -0.01161 1.10683 D7 1.16322 0.00067 0.00000 0.00196 0.00194 1.16517 D8 -1.01409 0.00010 0.00000 -0.00976 -0.00983 -1.02392 D9 -3.05955 -0.00061 0.00000 -0.01090 -0.01081 -3.07036 D10 -0.31416 -0.00632 0.00000 0.00000 -0.00000 -0.31416 D11 -2.45065 -0.00188 0.00000 0.04179 0.04173 -2.40892 D12 1.69011 -0.00175 0.00000 0.04268 0.04277 1.73289 D13 1.84799 -0.00264 0.00000 0.02623 0.02618 1.87418 D14 -0.28849 0.00179 0.00000 0.06801 0.06791 -0.22058 D15 -2.43092 0.00193 0.00000 0.06890 0.06896 -2.36196 D16 -2.41143 -0.00327 0.00000 0.02515 0.02517 -2.38627 D17 1.73527 0.00116 0.00000 0.06694 0.06690 1.80216 D18 -0.40716 0.00129 0.00000 0.06783 0.06794 -0.33922 D19 -0.96240 0.00038 0.00000 0.00410 0.00409 -0.95830 D20 1.12381 0.00031 0.00000 0.00420 0.00419 1.12801 D21 -3.06050 0.00032 0.00000 0.00400 0.00399 -3.05651 D22 3.08531 -0.00005 0.00000 -0.00622 -0.00625 3.07906 D23 -1.11167 -0.00012 0.00000 -0.00612 -0.00615 -1.11782 D24 0.98720 -0.00011 0.00000 -0.00632 -0.00635 0.98085 D25 1.09367 -0.00025 0.00000 -0.00746 -0.00743 1.08624 D26 -3.10330 -0.00031 0.00000 -0.00737 -0.00733 -3.11063 D27 -1.00444 -0.00030 0.00000 -0.00757 -0.00753 -1.01197 Item Value Threshold Converged? Maximum Force 0.002050 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.094284 0.001800 NO RMS Displacement 0.022968 0.001200 NO Predicted change in Energy=-2.464014D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082156 -1.148449 0.187382 2 6 0 0.145232 0.045804 1.119109 3 6 0 1.546493 0.138906 1.763978 4 35 0 2.653150 -1.521182 1.765993 5 6 0 -0.937531 0.073585 2.208344 6 1 0 -1.058250 -1.054919 -0.294586 7 1 0 0.675913 -1.209467 -0.595317 8 1 0 -0.064746 -2.087905 0.741348 9 1 0 -1.936412 0.072244 1.766071 10 1 0 -0.857681 -0.805715 2.854200 11 1 0 -0.852452 0.962913 2.837858 12 1 0 0.043847 0.958498 0.521176 13 1 0 1.498111 0.423396 2.810700 14 1 0 2.184590 0.841197 1.235858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531686 0.000000 3 C 2.606806 1.545334 0.000000 4 Br 3.180069 3.027136 1.995140 0.000000 5 C 2.511837 1.536093 2.524303 3.953725 0.000000 6 H 1.092612 2.158354 3.528114 4.270582 2.748227 7 H 1.091334 2.190110 2.853470 3.095548 3.479934 8 H 1.090761 2.177040 2.932669 2.959397 2.754245 9 H 2.724081 2.180023 3.483544 4.858300 1.092415 10 H 2.798361 2.177489 2.803738 3.744599 1.093926 11 H 3.475088 2.188736 2.754478 4.428190 1.092900 12 H 2.136942 1.095816 2.115238 3.808784 2.143061 13 H 3.442345 2.198713 1.085773 2.491367 2.533289 14 H 3.193138 2.192090 1.085952 2.466055 3.358957 6 7 8 9 10 6 H 0.000000 7 H 1.766818 0.000000 8 H 1.768408 1.762641 0.000000 9 H 2.507583 3.747423 3.036352 0.000000 10 H 3.164993 3.796590 2.595553 1.765926 0.000000 11 H 3.731783 4.340718 3.784617 1.765499 1.768711 12 H 2.435967 2.519154 3.056278 2.501327 3.060751 13 H 4.285231 3.865644 3.609899 3.607008 2.657511 14 H 4.056294 3.136005 3.726082 4.225526 3.819262 11 12 13 14 11 H 0.000000 12 H 2.484027 0.000000 13 H 2.411839 2.764623 0.000000 14 H 3.435818 2.259935 1.768033 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3194919 1.5163896 1.3701639 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 330.5186076314 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.20D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.006697 -0.002403 -0.003795 Rot= 0.999996 -0.000112 -0.002339 -0.001471 Ang= -0.32 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04240937 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001103389 0.001944138 -0.002704077 2 6 -0.002281604 -0.003348265 0.005498117 3 6 0.002108107 0.002031811 -0.005139905 4 35 -0.001018421 -0.000781091 0.002434707 5 6 0.000044059 0.000005603 0.000017190 6 1 0.000023389 0.000010019 0.000011807 7 1 0.000020412 0.000013197 -0.000020404 8 1 0.000025048 0.000007092 0.000007610 9 1 -0.000004702 0.000036392 -0.000016799 10 1 0.000020316 0.000024976 -0.000039094 11 1 -0.000030778 0.000007663 0.000013534 12 1 0.000033076 0.000056395 -0.000089270 13 1 -0.000030119 -0.000069084 0.000023506 14 1 -0.000012172 0.000061154 0.000003080 ------------------------------------------------------------------- Cartesian Forces: Max 0.005498117 RMS 0.001554974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003460049 RMS 0.000708408 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 96 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.47D-04 DEPred=-2.46D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 1.0163D+00 4.9208D-01 Trust test= 1.00D+00 RLast= 1.64D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00338 0.01397 0.03800 0.04144 Eigenvalues --- 0.04354 0.04451 0.04604 0.04624 0.04709 Eigenvalues --- 0.04834 0.10883 0.12045 0.12409 0.12492 Eigenvalues --- 0.13035 0.13736 0.14581 0.14960 0.16708 Eigenvalues --- 0.18078 0.18237 0.24491 0.28190 0.29134 Eigenvalues --- 0.31776 0.33128 0.33320 0.33456 0.33931 Eigenvalues --- 0.33967 0.34169 0.34238 0.34705 0.35130 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.28037701D-07 EMin= 2.34426319D-03 Quartic linear search produced a step of 0.03572. Iteration 1 RMS(Cart)= 0.00158822 RMS(Int)= 0.00000311 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000269 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89447 -0.00007 0.00001 -0.00023 -0.00022 2.89425 R2 2.06474 -0.00002 0.00000 -0.00008 -0.00008 2.06466 R3 2.06232 0.00003 -0.00002 0.00011 0.00008 2.06241 R4 2.06124 -0.00000 0.00001 -0.00001 0.00000 2.06124 R5 2.92026 -0.00009 0.00015 -0.00045 -0.00031 2.91995 R6 2.90279 -0.00004 0.00001 -0.00035 -0.00034 2.90245 R7 2.07079 0.00009 -0.00003 0.00039 0.00035 2.07115 R8 3.77027 0.00009 -0.00004 0.00082 0.00078 3.77105 R9 2.05181 0.00000 -0.00000 -0.00001 -0.00001 2.05180 R10 2.05215 0.00003 -0.00001 0.00008 0.00007 2.05222 R11 2.06436 0.00001 -0.00000 0.00005 0.00004 2.06441 R12 2.06722 -0.00004 0.00001 -0.00014 -0.00013 2.06709 R13 2.06528 0.00001 -0.00000 0.00003 0.00003 2.06532 A1 1.91157 -0.00001 -0.00003 0.00007 0.00003 1.91160 A2 1.95707 -0.00001 0.00000 -0.00034 -0.00034 1.95674 A3 1.93931 -0.00001 0.00003 0.00007 0.00010 1.93941 A4 1.88491 0.00001 0.00001 -0.00001 0.00000 1.88491 A5 1.88811 0.00002 -0.00002 0.00023 0.00022 1.88833 A6 1.88074 0.00001 0.00000 0.00000 0.00000 1.88074 A7 2.02132 -0.00039 -0.00012 0.00007 -0.00005 2.02127 A8 1.91857 0.00134 0.00085 -0.00011 0.00074 1.91931 A9 1.87942 -0.00099 -0.00072 -0.00008 -0.00080 1.87862 A10 1.92002 -0.00005 -0.00015 0.00060 0.00045 1.92047 A11 1.83528 -0.00000 0.00011 -0.00063 -0.00052 1.83476 A12 1.88246 0.00001 -0.00002 0.00011 0.00009 1.88255 A13 2.04121 0.00001 0.00009 0.00003 0.00011 2.04132 A14 1.95808 -0.00075 -0.00048 -0.00004 -0.00053 1.95755 A15 1.94855 0.00071 0.00049 -0.00003 0.00045 1.94900 A16 1.81497 -0.00119 -0.00085 -0.00028 -0.00114 1.81384 A17 1.78510 0.00124 0.00084 -0.00004 0.00078 1.78589 A18 1.90241 0.00004 -0.00004 0.00039 0.00036 1.90276 A19 1.93630 -0.00002 0.00000 -0.00023 -0.00022 1.93608 A20 1.93121 -0.00004 0.00000 -0.00012 -0.00011 1.93110 A21 1.94796 0.00005 -0.00000 0.00028 0.00028 1.94824 A22 1.88051 0.00003 0.00000 0.00028 0.00028 1.88079 A23 1.88113 -0.00002 0.00000 -0.00029 -0.00029 1.88084 A24 1.88423 0.00000 -0.00001 0.00008 0.00007 1.88430 D1 -3.03305 0.00057 0.00005 -0.00139 -0.00134 -3.03440 D2 1.06105 -0.00020 -0.00037 -0.00217 -0.00255 1.05850 D3 -0.98539 -0.00038 -0.00041 -0.00220 -0.00261 -0.98800 D4 -0.94083 0.00057 0.00004 -0.00158 -0.00154 -0.94237 D5 -3.12991 -0.00020 -0.00038 -0.00236 -0.00274 -3.13266 D6 1.10683 -0.00038 -0.00041 -0.00239 -0.00280 1.10403 D7 1.16517 0.00056 0.00007 -0.00176 -0.00169 1.16347 D8 -1.02392 -0.00021 -0.00035 -0.00255 -0.00290 -1.02682 D9 -3.07036 -0.00039 -0.00039 -0.00258 -0.00296 -3.07331 D10 -0.31416 -0.00346 -0.00000 0.00000 0.00000 -0.31416 D11 -2.40892 -0.00124 0.00149 0.00040 0.00189 -2.40703 D12 1.73289 -0.00125 0.00153 -0.00006 0.00147 1.73436 D13 1.87418 -0.00198 0.00094 0.00042 0.00136 1.87553 D14 -0.22058 0.00024 0.00243 0.00082 0.00325 -0.21733 D15 -2.36196 0.00023 0.00246 0.00036 0.00283 -2.35913 D16 -2.38627 -0.00199 0.00090 0.00050 0.00140 -2.38487 D17 1.80216 0.00023 0.00239 0.00090 0.00329 1.80545 D18 -0.33922 0.00021 0.00243 0.00044 0.00287 -0.33635 D19 -0.95830 0.00030 0.00015 -0.00226 -0.00211 -0.96042 D20 1.12801 0.00030 0.00015 -0.00213 -0.00198 1.12603 D21 -3.05651 0.00031 0.00014 -0.00192 -0.00178 -3.05829 D22 3.07906 -0.00017 -0.00022 -0.00272 -0.00295 3.07611 D23 -1.11782 -0.00017 -0.00022 -0.00259 -0.00281 -1.12063 D24 0.98085 -0.00016 -0.00023 -0.00239 -0.00262 0.97823 D25 1.08624 -0.00015 -0.00027 -0.00235 -0.00261 1.08363 D26 -3.11063 -0.00015 -0.00026 -0.00222 -0.00248 -3.11311 D27 -1.01197 -0.00014 -0.00027 -0.00201 -0.00228 -1.01425 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.006122 0.001800 NO RMS Displacement 0.001588 0.001200 NO Predicted change in Energy=-5.782542D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081981 -1.148993 0.187705 2 6 0 0.145080 0.045203 1.119394 3 6 0 1.546380 0.138895 1.763704 4 35 0 2.654220 -1.520899 1.765250 5 6 0 -0.937742 0.074251 2.208284 6 1 0 -1.058820 -1.056659 -0.292889 7 1 0 0.675171 -1.208364 -0.596069 8 1 0 -0.062221 -2.088665 0.741230 9 1 0 -1.936445 0.075483 1.765551 10 1 0 -0.859754 -0.805763 2.853278 11 1 0 -0.851339 0.962872 2.838647 12 1 0 0.044138 0.957535 0.520491 13 1 0 1.497564 0.421440 2.810928 14 1 0 2.183859 0.842571 1.236611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531570 0.000000 3 C 2.606528 1.545171 0.000000 4 Br 3.180213 3.027472 1.995552 0.000000 5 C 2.512248 1.535913 2.524419 3.955119 0.000000 6 H 1.092571 2.158246 3.527888 4.270612 2.747633 7 H 1.091378 2.189804 2.853531 3.096795 3.480084 8 H 1.090763 2.177011 2.931736 2.958045 2.756264 9 H 2.725431 2.179721 3.483402 4.860312 1.092439 10 H 2.797859 2.177198 2.805180 3.747431 1.093858 11 H 3.475540 2.188789 2.753815 4.428346 1.092918 12 H 2.136378 1.096003 2.114824 3.808488 2.143111 13 H 3.441296 2.198193 1.085768 2.490778 2.532673 14 H 3.193832 2.192294 1.085987 2.467122 3.358400 6 7 8 9 10 6 H 0.000000 7 H 1.766822 0.000000 8 H 1.768516 1.762682 0.000000 9 H 2.507817 3.747806 3.040639 0.000000 10 H 3.162427 3.796851 2.596660 1.766072 0.000000 11 H 3.732034 4.340711 3.785993 1.765346 1.768716 12 H 2.436203 2.517146 3.056039 2.500180 3.060742 13 H 4.284105 3.865258 3.607937 3.606233 2.657964 14 H 4.057267 3.137067 3.725913 4.224346 3.820236 11 12 13 14 11 H 0.000000 12 H 2.485107 0.000000 13 H 2.410657 2.765130 0.000000 14 H 3.434155 2.259302 1.768284 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3216636 1.5157972 1.3695603 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 330.4888201116 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.20D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000107 -0.000469 -0.000061 Rot= 1.000000 0.000023 -0.000127 -0.000100 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) = -2732.04240992 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001105857 0.001878875 -0.002681284 2 6 -0.002192788 -0.003087977 0.005198303 3 6 0.002125097 0.001899638 -0.004901755 4 35 -0.001036595 -0.000687481 0.002364495 5 6 -0.000001414 0.000004077 0.000005486 6 1 0.000001444 0.000001287 -0.000000373 7 1 0.000002267 -0.000001284 0.000002526 8 1 0.000002250 0.000002798 -0.000000781 9 1 0.000002767 -0.000002137 -0.000000037 10 1 -0.000000579 -0.000003253 0.000001898 11 1 -0.000003493 -0.000000221 -0.000003531 12 1 -0.000006006 -0.000000035 -0.000001169 13 1 0.000004906 0.000004000 0.000007972 14 1 -0.000003712 -0.000008287 0.000008250 ------------------------------------------------------------------- Cartesian Forces: Max 0.005198303 RMS 0.001484835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003353897 RMS 0.000686096 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 96 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.56D-07 DEPred=-5.78D-07 R= 9.62D-01 Trust test= 9.62D-01 RLast= 1.26D-02 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00246 0.00336 0.01371 0.03800 0.04149 Eigenvalues --- 0.04358 0.04450 0.04603 0.04624 0.04706 Eigenvalues --- 0.04837 0.10855 0.12046 0.12421 0.12500 Eigenvalues --- 0.13077 0.13739 0.14594 0.14959 0.16757 Eigenvalues --- 0.17988 0.18225 0.24414 0.28190 0.29142 Eigenvalues --- 0.31889 0.33125 0.33322 0.33480 0.33932 Eigenvalues --- 0.34015 0.34164 0.34239 0.34712 0.35167 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.39130367D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90151 0.09849 Iteration 1 RMS(Cart)= 0.00021345 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89425 -0.00000 0.00002 -0.00003 -0.00001 2.89424 R2 2.06466 -0.00000 0.00001 -0.00001 -0.00000 2.06466 R3 2.06241 -0.00000 -0.00001 0.00000 -0.00000 2.06240 R4 2.06124 -0.00000 -0.00000 -0.00000 -0.00000 2.06124 R5 2.91995 0.00001 0.00003 -0.00000 0.00003 2.91998 R6 2.90245 0.00000 0.00003 -0.00001 0.00002 2.90247 R7 2.07115 0.00000 -0.00003 0.00004 0.00000 2.07115 R8 3.77105 -0.00000 -0.00008 0.00006 -0.00001 3.77103 R9 2.05180 0.00001 0.00000 0.00002 0.00002 2.05183 R10 2.05222 -0.00001 -0.00001 -0.00002 -0.00003 2.05219 R11 2.06441 -0.00000 -0.00000 -0.00000 -0.00001 2.06440 R12 2.06709 0.00000 0.00001 -0.00000 0.00001 2.06710 R13 2.06532 -0.00000 -0.00000 -0.00000 -0.00001 2.06531 A1 1.91160 -0.00000 -0.00000 0.00000 -0.00000 1.91159 A2 1.95674 0.00000 0.00003 -0.00003 0.00000 1.95674 A3 1.93941 -0.00000 -0.00001 -0.00001 -0.00002 1.93939 A4 1.88491 0.00000 -0.00000 0.00003 0.00003 1.88493 A5 1.88833 0.00000 -0.00002 0.00004 0.00001 1.88834 A6 1.88074 -0.00000 -0.00000 -0.00002 -0.00002 1.88072 A7 2.02127 -0.00036 0.00001 -0.00003 -0.00003 2.02124 A8 1.91931 0.00128 -0.00007 0.00012 0.00004 1.91935 A9 1.87862 -0.00097 0.00008 -0.00009 -0.00001 1.87861 A10 1.92047 -0.00006 -0.00004 -0.00001 -0.00006 1.92041 A11 1.83476 0.00000 0.00005 0.00002 0.00007 1.83483 A12 1.88255 0.00002 -0.00001 -0.00000 -0.00001 1.88254 A13 2.04132 0.00000 -0.00001 0.00005 0.00004 2.04136 A14 1.95755 -0.00069 0.00005 0.00000 0.00006 1.95761 A15 1.94900 0.00070 -0.00004 0.00004 -0.00000 1.94900 A16 1.81384 -0.00115 0.00011 -0.00013 -0.00001 1.81382 A17 1.78589 0.00118 -0.00008 0.00003 -0.00005 1.78584 A18 1.90276 -0.00000 -0.00004 -0.00001 -0.00004 1.90272 A19 1.93608 -0.00000 0.00002 -0.00002 0.00000 1.93608 A20 1.93110 0.00000 0.00001 -0.00001 0.00001 1.93110 A21 1.94824 -0.00000 -0.00003 0.00001 -0.00002 1.94822 A22 1.88079 -0.00000 -0.00003 0.00003 -0.00000 1.88079 A23 1.88084 -0.00000 0.00003 -0.00004 -0.00001 1.88083 A24 1.88430 0.00000 -0.00001 0.00003 0.00002 1.88432 D1 -3.03440 0.00054 0.00013 -0.00000 0.00013 -3.03427 D2 1.05850 -0.00019 0.00025 -0.00006 0.00019 1.05869 D3 -0.98800 -0.00035 0.00026 -0.00007 0.00019 -0.98781 D4 -0.94237 0.00054 0.00015 0.00001 0.00016 -0.94221 D5 -3.13266 -0.00019 0.00027 -0.00005 0.00022 -3.13243 D6 1.10403 -0.00035 0.00028 -0.00005 0.00022 1.10425 D7 1.16347 0.00054 0.00017 -0.00004 0.00013 1.16360 D8 -1.02682 -0.00019 0.00029 -0.00010 0.00019 -1.02663 D9 -3.07331 -0.00035 0.00029 -0.00011 0.00019 -3.07313 D10 -0.31416 -0.00335 -0.00000 0.00000 -0.00000 -0.31416 D11 -2.40703 -0.00123 -0.00019 0.00013 -0.00006 -2.40708 D12 1.73436 -0.00124 -0.00015 0.00010 -0.00004 1.73432 D13 1.87553 -0.00194 -0.00013 0.00012 -0.00001 1.87552 D14 -0.21733 0.00019 -0.00032 0.00025 -0.00007 -0.21740 D15 -2.35913 0.00018 -0.00028 0.00023 -0.00005 -2.35918 D16 -2.38487 -0.00194 -0.00014 0.00012 -0.00002 -2.38488 D17 1.80545 0.00018 -0.00032 0.00025 -0.00007 1.80538 D18 -0.33635 0.00017 -0.00028 0.00023 -0.00006 -0.33640 D19 -0.96042 0.00030 0.00021 0.00026 0.00046 -0.95995 D20 1.12603 0.00030 0.00019 0.00027 0.00047 1.12649 D21 -3.05829 0.00030 0.00018 0.00031 0.00049 -3.05781 D22 3.07611 -0.00016 0.00029 0.00022 0.00051 3.07662 D23 -1.12063 -0.00016 0.00028 0.00024 0.00051 -1.12012 D24 0.97823 -0.00016 0.00026 0.00027 0.00053 0.97876 D25 1.08363 -0.00014 0.00026 0.00021 0.00047 1.08410 D26 -3.11311 -0.00014 0.00024 0.00022 0.00047 -3.11264 D27 -1.01425 -0.00014 0.00022 0.00026 0.00049 -1.01376 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000877 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-7.740742D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5316 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0908 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5452 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5359 -DE/DX = 0.0 ! ! R7 R(2,12) 1.096 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9956 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0858 -DE/DX = 0.0 ! ! R10 R(3,14) 1.086 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0924 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0939 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.5264 -DE/DX = 0.0 ! ! A2 A(2,1,7) 112.1128 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.1202 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.9973 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.1932 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.7584 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.81 -DE/DX = -0.0004 ! ! A8 A(1,2,5) 109.9682 -DE/DX = 0.0013 ! ! A9 A(1,2,12) 107.6369 -DE/DX = -0.001 ! ! A10 A(3,2,5) 110.0348 -DE/DX = -0.0001 ! ! A11 A(3,2,12) 105.124 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.8622 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.9591 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.1595 -DE/DX = -0.0007 ! ! A15 A(2,3,14) 111.6694 -DE/DX = 0.0007 ! ! A16 A(4,3,13) 103.9252 -DE/DX = -0.0012 ! ! A17 A(4,3,14) 102.3238 -DE/DX = 0.0012 ! ! A18 A(13,3,14) 109.0204 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.9292 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.6437 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.626 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.7614 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.7644 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9623 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -173.8582 -DE/DX = 0.0005 ! ! D2 D(6,1,2,5) 60.6476 -DE/DX = -0.0002 ! ! D3 D(6,1,2,12) -56.608 -DE/DX = -0.0004 ! ! D4 D(7,1,2,3) -53.9938 -DE/DX = 0.0005 ! ! D5 D(7,1,2,5) -179.488 -DE/DX = -0.0002 ! ! D6 D(7,1,2,12) 63.2564 -DE/DX = -0.0004 ! ! D7 D(8,1,2,3) 66.662 -DE/DX = 0.0005 ! ! D8 D(8,1,2,5) -58.8323 -DE/DX = -0.0002 ! ! D9 D(8,1,2,12) -176.0879 -DE/DX = -0.0004 ! ! D10 D(1,2,3,4) -18.0002 -DE/DX = -0.0034 ! ! D11 D(1,2,3,13) -137.9125 -DE/DX = -0.0012 ! ! D12 D(1,2,3,14) 99.3715 -DE/DX = -0.0012 ! ! D13 D(5,2,3,4) 107.46 -DE/DX = -0.0019 ! ! D14 D(5,2,3,13) -12.4523 -DE/DX = 0.0002 ! ! D15 D(5,2,3,14) -135.1683 -DE/DX = 0.0002 ! ! D16 D(12,2,3,4) -136.6429 -DE/DX = -0.0019 ! ! D17 D(12,2,3,13) 103.4448 -DE/DX = 0.0002 ! ! D18 D(12,2,3,14) -19.2712 -DE/DX = 0.0002 ! ! D19 D(1,2,5,9) -55.0278 -DE/DX = 0.0003 ! ! D20 D(1,2,5,10) 64.5166 -DE/DX = 0.0003 ! ! D21 D(1,2,5,11) -175.2273 -DE/DX = 0.0003 ! ! D22 D(3,2,5,9) 176.248 -DE/DX = -0.0002 ! ! D23 D(3,2,5,10) -64.2076 -DE/DX = -0.0002 ! ! D24 D(3,2,5,11) 56.0485 -DE/DX = -0.0002 ! ! D25 D(12,2,5,9) 62.0874 -DE/DX = -0.0001 ! ! D26 D(12,2,5,10) -178.3682 -DE/DX = -0.0001 ! ! D27 D(12,2,5,11) -58.112 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00761262 RMS(Int)= 0.00621724 Iteration 2 RMS(Cart)= 0.00008066 RMS(Int)= 0.00621707 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00621707 Iteration 1 RMS(Cart)= 0.00476705 RMS(Int)= 0.00389475 Iteration 2 RMS(Cart)= 0.00298566 RMS(Int)= 0.00432640 Iteration 3 RMS(Cart)= 0.00186988 RMS(Int)= 0.00495555 Iteration 4 RMS(Cart)= 0.00117106 RMS(Int)= 0.00544374 Iteration 5 RMS(Cart)= 0.00073339 RMS(Int)= 0.00577674 Iteration 6 RMS(Cart)= 0.00045929 RMS(Int)= 0.00599409 Iteration 7 RMS(Cart)= 0.00028763 RMS(Int)= 0.00613327 Iteration 8 RMS(Cart)= 0.00018013 RMS(Int)= 0.00622155 Iteration 9 RMS(Cart)= 0.00011280 RMS(Int)= 0.00627725 Iteration 10 RMS(Cart)= 0.00007064 RMS(Int)= 0.00631230 Iteration 11 RMS(Cart)= 0.00004424 RMS(Int)= 0.00633430 Iteration 12 RMS(Cart)= 0.00002770 RMS(Int)= 0.00634811 Iteration 13 RMS(Cart)= 0.00001735 RMS(Int)= 0.00635676 Iteration 14 RMS(Cart)= 0.00001087 RMS(Int)= 0.00636218 Iteration 15 RMS(Cart)= 0.00000680 RMS(Int)= 0.00636558 Iteration 16 RMS(Cart)= 0.00000426 RMS(Int)= 0.00636771 Iteration 17 RMS(Cart)= 0.00000267 RMS(Int)= 0.00636904 Iteration 18 RMS(Cart)= 0.00000167 RMS(Int)= 0.00636988 Iteration 19 RMS(Cart)= 0.00000105 RMS(Int)= 0.00637040 Iteration 20 RMS(Cart)= 0.00000066 RMS(Int)= 0.00637073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088016 -1.151416 0.200653 2 6 0 0.153132 0.051270 1.117785 3 6 0 1.548376 0.137653 1.776159 4 35 0 2.679981 -1.505130 1.718458 5 6 0 -0.940878 0.072806 2.195637 6 1 0 -1.063939 -1.053679 -0.280733 7 1 0 0.668093 -1.228961 -0.582556 8 1 0 -0.078803 -2.084499 0.765503 9 1 0 -1.934977 0.075513 1.742664 10 1 0 -0.868519 -0.810856 2.836300 11 1 0 -0.861987 0.957861 2.831976 12 1 0 0.059143 0.968562 0.525354 13 1 0 1.504204 0.414693 2.825073 14 1 0 2.182299 0.845091 1.249844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531580 0.000000 3 C 2.611838 1.545193 0.000000 4 Br 3.176579 3.027896 1.995644 0.000000 5 C 2.491195 1.535932 2.525184 3.978468 0.000000 6 H 1.092571 2.158247 3.531893 4.268198 2.723329 7 H 1.091390 2.189826 2.864624 3.068978 3.464353 8 H 1.090772 2.177018 2.933785 2.975681 2.728080 9 H 2.700818 2.179739 3.484068 4.878203 1.092440 10 H 2.769801 2.177229 2.804452 3.784633 1.093866 11 H 3.460049 2.188795 2.756327 4.455534 1.092920 12 H 2.149743 1.096008 2.114885 3.796241 2.142958 13 H 3.446076 2.207329 1.085782 2.508539 2.547843 14 H 3.200184 2.182914 1.085973 2.447617 3.353385 6 7 8 9 10 6 H 0.000000 7 H 1.766850 0.000000 8 H 1.768529 1.762686 0.000000 9 H 2.475464 3.726162 3.010960 0.000000 10 H 3.132578 3.771547 2.556173 1.766075 0.000000 11 H 3.711608 4.333863 3.760271 1.765346 1.768734 12 H 2.449602 2.535231 3.065597 2.501179 3.060614 13 H 4.289231 3.874611 3.604677 3.621411 2.670564 14 H 4.060303 3.154711 3.732247 4.217475 3.816608 11 12 13 14 11 H 0.000000 12 H 2.483767 0.000000 13 H 2.427744 2.771945 0.000000 14 H 3.432716 2.246758 1.768164 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4179783 1.5082454 1.3615688 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 330.3905132883 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.01D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.017494 0.013591 -0.004479 Rot= 0.999976 -0.002985 -0.005205 -0.003476 Ang= -0.79 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04164342 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003058357 0.002780764 -0.004850469 2 6 -0.004873684 -0.005099636 0.007971688 3 6 0.004027771 0.002813503 -0.008945553 4 35 -0.001446812 -0.001297511 0.003756716 5 6 0.000171592 0.001909323 0.001404252 6 1 0.000080773 0.000091629 0.000069726 7 1 -0.000168706 -0.000317340 -0.000204977 8 1 0.000106834 0.000217672 0.000173120 9 1 0.000086366 0.000081345 0.000013962 10 1 0.000085771 0.000058211 -0.000061545 11 1 -0.000238515 0.000045690 0.000317173 12 1 -0.000192560 -0.001071029 -0.000956466 13 1 -0.000290343 -0.001473341 0.000275329 14 1 -0.000406845 0.001260720 0.001037044 ------------------------------------------------------------------- Cartesian Forces: Max 0.008945553 RMS 0.002624730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005760282 RMS 0.001313911 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 97 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00246 0.00336 0.01369 0.03805 0.04149 Eigenvalues --- 0.04360 0.04448 0.04602 0.04625 0.04705 Eigenvalues --- 0.04833 0.10866 0.12045 0.12424 0.12502 Eigenvalues --- 0.13080 0.13743 0.14588 0.14963 0.16745 Eigenvalues --- 0.17985 0.18218 0.24427 0.28185 0.29139 Eigenvalues --- 0.31874 0.33122 0.33322 0.33481 0.33931 Eigenvalues --- 0.34014 0.34164 0.34238 0.34713 0.35173 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.04301890D-04 EMin= 2.46152459D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02422223 RMS(Int)= 0.00047877 Iteration 2 RMS(Cart)= 0.00048502 RMS(Int)= 0.00007825 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00007825 Iteration 1 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000320 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89427 0.00022 0.00000 -0.00013 -0.00013 2.89414 R2 2.06466 -0.00009 0.00000 -0.00006 -0.00006 2.06460 R3 2.06243 0.00005 0.00000 -0.00054 -0.00054 2.06189 R4 2.06126 -0.00009 0.00000 0.00029 0.00029 2.06155 R5 2.91999 0.00012 0.00000 0.00360 0.00360 2.92360 R6 2.90249 0.00113 0.00000 0.00011 0.00011 2.90261 R7 2.07116 -0.00036 0.00000 -0.00031 -0.00031 2.07084 R8 3.77122 0.00014 0.00000 -0.00013 -0.00013 3.77109 R9 2.05183 -0.00010 0.00000 0.00024 0.00024 2.05207 R10 2.05219 0.00008 0.00000 -0.00066 -0.00066 2.05153 R11 2.06441 -0.00009 0.00000 -0.00008 -0.00008 2.06433 R12 2.06711 -0.00008 0.00000 0.00013 0.00013 2.06724 R13 2.06532 0.00021 0.00000 -0.00003 -0.00003 2.06529 A1 1.91159 -0.00019 0.00000 -0.00074 -0.00074 1.91085 A2 1.95674 0.00071 0.00000 -0.00039 -0.00039 1.95635 A3 1.93940 -0.00050 0.00000 0.00064 0.00064 1.94004 A4 1.88494 -0.00018 0.00000 0.00070 0.00070 1.88564 A5 1.88834 0.00023 0.00000 0.00006 0.00006 1.88840 A6 1.88072 -0.00008 0.00000 -0.00025 -0.00025 1.88047 A7 2.02775 -0.00134 0.00000 -0.00411 -0.00423 2.02352 A8 1.89556 0.00427 0.00000 0.02538 0.02543 1.92098 A9 1.89656 -0.00220 0.00000 -0.02134 -0.02135 1.87521 A10 1.92130 -0.00155 0.00000 -0.00433 -0.00439 1.91691 A11 1.83481 0.00105 0.00000 0.00363 0.00353 1.83834 A12 1.88232 -0.00038 0.00000 -0.00057 -0.00043 1.88189 A13 2.04168 0.00048 0.00000 0.00341 0.00314 2.04481 A14 1.97050 -0.00174 0.00000 -0.01297 -0.01304 1.95745 A15 1.93586 0.00149 0.00000 0.01436 0.01423 1.95009 A16 1.83489 -0.00215 0.00000 -0.02514 -0.02533 1.80956 A17 1.76322 0.00213 0.00000 0.02379 0.02349 1.78671 A18 1.90258 0.00003 0.00000 -0.00139 -0.00131 1.90127 A19 1.93608 -0.00009 0.00000 -0.00031 -0.00031 1.93577 A20 1.93111 -0.00020 0.00000 -0.00004 -0.00004 1.93107 A21 1.94822 0.00052 0.00000 0.00018 0.00018 1.94840 A22 1.88079 0.00010 0.00000 0.00046 0.00046 1.88125 A23 1.88084 -0.00019 0.00000 -0.00054 -0.00054 1.88030 A24 1.88431 -0.00016 0.00000 0.00026 0.00026 1.88457 D1 -3.04456 0.00044 0.00000 0.00093 0.00089 -3.04367 D2 1.06222 -0.00002 0.00000 -0.01127 -0.01135 1.05087 D3 -0.98106 -0.00071 0.00000 -0.01284 -0.01274 -0.99379 D4 -0.95250 0.00054 0.00000 0.00106 0.00103 -0.95147 D5 -3.12890 0.00008 0.00000 -0.01114 -0.01121 -3.14011 D6 1.11101 -0.00061 0.00000 -0.01270 -0.01260 1.09841 D7 1.15331 0.00058 0.00000 0.00092 0.00089 1.15421 D8 -1.02309 0.00012 0.00000 -0.01127 -0.01135 -1.03444 D9 -3.06637 -0.00057 0.00000 -0.01284 -0.01274 -3.07911 D10 -0.25133 -0.00576 0.00000 0.00000 -0.00000 -0.25133 D11 -2.38431 -0.00166 0.00000 0.04340 0.04334 -2.34097 D12 1.75765 -0.00156 0.00000 0.04388 0.04398 1.80163 D13 1.91184 -0.00231 0.00000 0.02760 0.02755 1.93939 D14 -0.22114 0.00179 0.00000 0.07100 0.07089 -0.15025 D15 -2.36237 0.00189 0.00000 0.07148 0.07154 -2.29083 D16 -2.34841 -0.00294 0.00000 0.02682 0.02684 -2.32157 D17 1.80180 0.00116 0.00000 0.07022 0.07018 1.87198 D18 -0.33943 0.00126 0.00000 0.07070 0.07083 -0.26860 D19 -0.96560 0.00029 0.00000 0.00666 0.00666 -0.95895 D20 1.12084 0.00023 0.00000 0.00702 0.00701 1.12785 D21 -3.06346 0.00024 0.00000 0.00744 0.00743 -3.05604 D22 3.07960 0.00000 0.00000 -0.00350 -0.00354 3.07606 D23 -1.11714 -0.00006 0.00000 -0.00315 -0.00318 -1.12032 D24 0.98174 -0.00005 0.00000 -0.00273 -0.00276 0.97898 D25 1.08676 -0.00022 0.00000 -0.00525 -0.00521 1.08155 D26 -3.10998 -0.00028 0.00000 -0.00490 -0.00486 -3.11483 D27 -1.01110 -0.00027 0.00000 -0.00448 -0.00444 -1.01553 Item Value Threshold Converged? Maximum Force 0.002096 0.000450 NO RMS Force 0.000587 0.000300 NO Maximum Displacement 0.101583 0.001800 NO RMS Displacement 0.024225 0.001200 NO Predicted change in Energy=-2.593743D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084261 -1.159170 0.194265 2 6 0 0.146521 0.041092 1.117109 3 6 0 1.545728 0.132947 1.770793 4 35 0 2.692902 -1.498422 1.700401 5 6 0 -0.939633 0.088063 2.202160 6 1 0 -1.061873 -1.067780 -0.284864 7 1 0 0.671513 -1.225125 -0.589933 8 1 0 -0.065308 -2.095454 0.753849 9 1 0 -1.936707 0.091095 1.755883 10 1 0 -0.869055 -0.785710 2.856557 11 1 0 -0.850229 0.982822 2.823333 12 1 0 0.051387 0.946953 0.507818 13 1 0 1.488250 0.360938 2.830940 14 1 0 2.168873 0.876657 1.283805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531511 0.000000 3 C 2.609955 1.547100 0.000000 4 Br 3.177447 3.032225 1.995576 0.000000 5 C 2.513741 1.535993 2.522917 3.995498 0.000000 6 H 1.092540 2.157624 3.530872 4.269083 2.745215 7 H 1.091106 2.189273 2.860356 3.066975 3.480810 8 H 1.090927 2.177534 2.931788 2.976597 2.762208 9 H 2.726420 2.179535 3.482718 4.895193 1.092396 10 H 2.800567 2.177310 2.802497 3.812112 1.093936 11 H 3.476612 2.188965 2.751498 4.468929 1.092906 12 H 2.133652 1.095843 2.119143 3.792060 2.142570 13 H 3.425722 2.199945 1.085908 2.487272 2.522785 14 H 3.226189 2.194508 1.085621 2.467622 3.335876 6 7 8 9 10 6 H 0.000000 7 H 1.767046 0.000000 8 H 1.768666 1.762422 0.000000 9 H 2.504591 3.746745 3.047491 0.000000 10 H 3.159948 3.800623 2.604385 1.766395 0.000000 11 H 3.729699 4.340635 3.791391 1.764953 1.768944 12 H 2.434511 2.511482 3.054569 2.498534 3.060377 13 H 4.272306 3.858112 3.572353 3.599846 2.621516 14 H 4.084027 3.189117 3.755777 4.206632 3.803423 11 12 13 14 11 H 0.000000 12 H 2.485117 0.000000 13 H 2.419770 2.793723 0.000000 14 H 3.390633 2.256290 1.767156 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4175403 1.5037407 1.3536971 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 330.0540149489 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.09D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.007485 -0.001817 -0.003962 Rot= 0.999996 -0.000182 -0.002450 -0.001504 Ang= -0.33 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04189667 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000980726 0.001463181 -0.002118836 2 6 -0.001745452 -0.002613312 0.004417427 3 6 0.001795061 0.001835129 -0.003947252 4 35 -0.000923399 -0.000716746 0.001882119 5 6 -0.000017665 0.000007029 -0.000085293 6 1 -0.000018976 -0.000022863 -0.000014668 7 1 -0.000016962 0.000028202 -0.000020284 8 1 -0.000034758 -0.000047721 -0.000018905 9 1 -0.000037998 -0.000002798 -0.000014169 10 1 -0.000019802 0.000017280 -0.000019956 11 1 0.000048077 -0.000019822 0.000044591 12 1 0.000094733 -0.000012892 0.000068473 13 1 -0.000117558 -0.000056947 -0.000096383 14 1 0.000013974 0.000142281 -0.000076864 ------------------------------------------------------------------- Cartesian Forces: Max 0.004417427 RMS 0.001235867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002759150 RMS 0.000567108 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 97 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.53D-04 DEPred=-2.59D-04 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 1.0163D+00 5.1301D-01 Trust test= 9.76D-01 RLast= 1.71D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00246 0.00337 0.01377 0.03801 0.04149 Eigenvalues --- 0.04353 0.04458 0.04605 0.04624 0.04705 Eigenvalues --- 0.04823 0.10854 0.12046 0.12426 0.12508 Eigenvalues --- 0.13124 0.13734 0.14595 0.14960 0.16863 Eigenvalues --- 0.18104 0.18222 0.24416 0.28189 0.29122 Eigenvalues --- 0.31893 0.33115 0.33323 0.33480 0.33937 Eigenvalues --- 0.34005 0.34170 0.34235 0.34712 0.35164 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.53891646D-06 EMin= 2.45585554D-03 Quartic linear search produced a step of 0.00989. Iteration 1 RMS(Cart)= 0.00293713 RMS(Int)= 0.00000812 Iteration 2 RMS(Cart)= 0.00000851 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89414 0.00006 -0.00000 0.00016 0.00016 2.89430 R2 2.06460 0.00002 -0.00000 0.00011 0.00011 2.06471 R3 2.06189 -0.00000 -0.00001 -0.00000 -0.00001 2.06188 R4 2.06155 0.00003 0.00000 0.00006 0.00006 2.06161 R5 2.92360 -0.00018 0.00004 -0.00045 -0.00041 2.92318 R6 2.90261 -0.00003 0.00000 -0.00018 -0.00018 2.90242 R7 2.07084 -0.00006 -0.00000 -0.00011 -0.00011 2.07073 R8 3.77109 -0.00001 -0.00000 -0.00016 -0.00016 3.77093 R9 2.05207 -0.00010 0.00000 -0.00029 -0.00029 2.05178 R10 2.05153 0.00014 -0.00001 0.00036 0.00036 2.05188 R11 2.06433 0.00004 -0.00000 0.00008 0.00008 2.06441 R12 2.06724 -0.00003 0.00000 -0.00004 -0.00004 2.06720 R13 2.06529 0.00001 -0.00000 0.00005 0.00005 2.06534 A1 1.91085 0.00002 -0.00001 0.00002 0.00001 1.91086 A2 1.95635 -0.00002 -0.00000 -0.00008 -0.00008 1.95627 A3 1.94004 0.00007 0.00001 0.00052 0.00052 1.94057 A4 1.88564 -0.00002 0.00001 -0.00033 -0.00032 1.88532 A5 1.88840 -0.00005 0.00000 -0.00044 -0.00044 1.88795 A6 1.88047 -0.00000 -0.00000 0.00027 0.00027 1.88074 A7 2.02352 -0.00027 -0.00004 0.00056 0.00052 2.02403 A8 1.92098 0.00097 0.00025 -0.00033 -0.00007 1.92091 A9 1.87521 -0.00073 -0.00021 0.00031 0.00010 1.87531 A10 1.91691 0.00004 -0.00004 0.00076 0.00072 1.91763 A11 1.83834 -0.00009 0.00003 -0.00120 -0.00116 1.83717 A12 1.88189 0.00002 -0.00000 -0.00020 -0.00021 1.88168 A13 2.04481 -0.00019 0.00003 -0.00077 -0.00074 2.04408 A14 1.95745 -0.00069 -0.00013 -0.00108 -0.00121 1.95625 A15 1.95009 0.00056 0.00014 -0.00013 0.00001 1.95010 A16 1.80956 -0.00081 -0.00025 0.00048 0.00023 1.80979 A17 1.78671 0.00110 0.00023 0.00106 0.00129 1.78799 A18 1.90127 0.00009 -0.00001 0.00073 0.00072 1.90199 A19 1.93577 0.00001 -0.00000 0.00003 0.00003 1.93580 A20 1.93107 0.00001 -0.00000 0.00011 0.00011 1.93119 A21 1.94840 -0.00002 0.00000 -0.00002 -0.00001 1.94839 A22 1.88125 -0.00001 0.00000 -0.00013 -0.00012 1.88113 A23 1.88030 0.00002 -0.00001 0.00038 0.00037 1.88067 A24 1.88457 -0.00001 0.00000 -0.00039 -0.00039 1.88418 D1 -3.04367 0.00049 0.00001 -0.00107 -0.00106 -3.04473 D2 1.05087 -0.00017 -0.00011 -0.00227 -0.00239 1.04849 D3 -0.99379 -0.00031 -0.00013 -0.00203 -0.00216 -0.99595 D4 -0.95147 0.00046 0.00001 -0.00152 -0.00151 -0.95298 D5 -3.14011 -0.00020 -0.00011 -0.00272 -0.00283 3.14024 D6 1.09841 -0.00033 -0.00012 -0.00248 -0.00260 1.09580 D7 1.15421 0.00049 0.00001 -0.00086 -0.00085 1.15336 D8 -1.03444 -0.00017 -0.00011 -0.00206 -0.00217 -1.03661 D9 -3.07911 -0.00030 -0.00013 -0.00182 -0.00194 -3.08105 D10 -0.25133 -0.00276 -0.00000 0.00000 0.00000 -0.25133 D11 -2.34097 -0.00095 0.00043 0.00082 0.00125 -2.33973 D12 1.80163 -0.00098 0.00044 0.00075 0.00119 1.80282 D13 1.93939 -0.00162 0.00027 0.00065 0.00092 1.94031 D14 -0.15025 0.00018 0.00070 0.00146 0.00216 -0.14809 D15 -2.29083 0.00016 0.00071 0.00140 0.00211 -2.28872 D16 -2.32157 -0.00163 0.00027 0.00013 0.00040 -2.32117 D17 1.87198 0.00018 0.00069 0.00095 0.00164 1.87362 D18 -0.26860 0.00015 0.00070 0.00089 0.00159 -0.26702 D19 -0.95895 0.00024 0.00007 -0.00629 -0.00622 -0.96517 D20 1.12785 0.00024 0.00007 -0.00635 -0.00628 1.12157 D21 -3.05604 0.00021 0.00007 -0.00678 -0.00670 -3.06274 D22 3.07606 -0.00017 -0.00003 -0.00735 -0.00738 3.06868 D23 -1.12032 -0.00017 -0.00003 -0.00741 -0.00744 -1.12777 D24 0.97898 -0.00019 -0.00003 -0.00784 -0.00786 0.97111 D25 1.08155 -0.00009 -0.00005 -0.00621 -0.00626 1.07529 D26 -3.11483 -0.00010 -0.00005 -0.00628 -0.00632 -3.12116 D27 -1.01553 -0.00012 -0.00004 -0.00670 -0.00674 -1.02228 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.012628 0.001800 NO RMS Displacement 0.002937 0.001200 NO Predicted change in Energy=-1.277299D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083896 -1.160273 0.195040 2 6 0 0.146861 0.040496 1.117370 3 6 0 1.545976 0.133894 1.770513 4 35 0 2.693427 -1.497167 1.699934 5 6 0 -0.939774 0.088342 2.201767 6 1 0 -1.062324 -1.070068 -0.282775 7 1 0 0.670633 -1.225226 -0.590433 8 1 0 -0.063439 -2.096726 0.754352 9 1 0 -1.936554 0.097777 1.754818 10 1 0 -0.873894 -0.788259 2.852832 11 1 0 -0.846321 0.980035 2.826784 12 1 0 0.052107 0.946066 0.507696 13 1 0 1.487265 0.361167 2.830590 14 1 0 2.168043 0.878850 1.283628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531596 0.000000 3 C 2.610262 1.546881 0.000000 4 Br 3.176748 3.031301 1.995491 0.000000 5 C 2.513666 1.535897 2.523293 3.995726 0.000000 6 H 1.092596 2.157750 3.531111 4.268397 2.744063 7 H 1.091101 2.189288 2.861380 3.067805 3.480697 8 H 1.090960 2.178010 2.932314 2.975551 2.763602 9 H 2.729091 2.179504 3.482753 4.897304 1.092439 10 H 2.797561 2.177292 2.806698 3.815430 1.093917 11 H 3.476821 2.188890 2.748590 4.464990 1.092931 12 H 2.133756 1.095782 2.118012 3.790434 2.142288 13 H 3.424829 2.198781 1.085755 2.487291 2.521978 14 H 3.227116 2.194461 1.085810 2.468764 3.335627 6 7 8 9 10 6 H 0.000000 7 H 1.766880 0.000000 8 H 1.768454 1.762618 0.000000 9 H 2.505978 3.748061 3.053742 0.000000 10 H 3.153879 3.799023 2.602411 1.766335 0.000000 11 H 3.730809 4.340702 3.791351 1.765247 1.768701 12 H 2.435488 2.510572 3.054960 2.495934 3.060233 13 H 4.271052 3.858359 3.571651 3.598500 2.626167 14 H 4.084994 3.190843 3.756821 4.204737 3.807235 11 12 13 14 11 H 0.000000 12 H 2.487267 0.000000 13 H 2.414257 2.792423 0.000000 14 H 3.387913 2.254722 1.767638 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4182675 1.5040259 1.3538580 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 330.0720295357 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.09D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000592 -0.000519 -0.000200 Rot= 1.000000 0.000112 -0.000103 -0.000183 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04189784 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000915716 0.001495715 -0.002165459 2 6 -0.001810286 -0.002522793 0.004211786 3 6 0.001734138 0.001693990 -0.003917537 4 35 -0.000841060 -0.000657635 0.001885044 5 6 0.000004032 -0.000009668 -0.000002011 6 1 -0.000000011 0.000005057 -0.000001080 7 1 0.000003662 0.000002630 -0.000002395 8 1 0.000003091 0.000001792 -0.000000698 9 1 -0.000001516 -0.000001688 -0.000002051 10 1 0.000003955 -0.000000412 -0.000000961 11 1 -0.000008386 0.000002361 -0.000005263 12 1 -0.000009219 -0.000004530 -0.000003261 13 1 0.000008997 -0.000004244 0.000001914 14 1 -0.000003114 -0.000000577 0.000001972 ------------------------------------------------------------------- Cartesian Forces: Max 0.004211786 RMS 0.001205774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002713381 RMS 0.000554836 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 97 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.16D-06 DEPred=-1.28D-06 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 1.0163D+00 6.5967D-02 Trust test= 9.11D-01 RLast= 2.20D-02 DXMaxT set to 6.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00264 0.00341 0.01360 0.03803 0.04150 Eigenvalues --- 0.04375 0.04473 0.04613 0.04624 0.04704 Eigenvalues --- 0.04838 0.10779 0.12046 0.12425 0.12498 Eigenvalues --- 0.13147 0.13755 0.14590 0.14954 0.16977 Eigenvalues --- 0.18086 0.18224 0.24382 0.28242 0.29149 Eigenvalues --- 0.31905 0.33091 0.33327 0.33479 0.33926 Eigenvalues --- 0.33993 0.34160 0.34231 0.34712 0.35069 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.32869992D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87733 0.12267 Iteration 1 RMS(Cart)= 0.00038921 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89430 -0.00001 -0.00002 -0.00000 -0.00002 2.89428 R2 2.06471 0.00000 -0.00001 0.00002 0.00000 2.06471 R3 2.06188 0.00000 0.00000 0.00001 0.00001 2.06189 R4 2.06161 -0.00000 -0.00001 0.00000 -0.00000 2.06161 R5 2.92318 0.00002 0.00005 0.00001 0.00006 2.92324 R6 2.90242 -0.00001 0.00002 -0.00005 -0.00002 2.90240 R7 2.07073 -0.00000 0.00001 -0.00002 -0.00001 2.07072 R8 3.77093 -0.00001 0.00002 -0.00010 -0.00008 3.77085 R9 2.05178 -0.00000 0.00004 -0.00004 -0.00000 2.05178 R10 2.05188 -0.00000 -0.00004 0.00004 -0.00000 2.05188 R11 2.06441 0.00000 -0.00001 0.00001 0.00000 2.06441 R12 2.06720 -0.00000 0.00000 -0.00001 -0.00000 2.06720 R13 2.06534 -0.00000 -0.00001 0.00001 0.00000 2.06534 A1 1.91086 -0.00001 -0.00000 -0.00005 -0.00005 1.91081 A2 1.95627 -0.00000 0.00001 -0.00001 -0.00000 1.95627 A3 1.94057 -0.00000 -0.00006 0.00008 0.00002 1.94059 A4 1.88532 0.00000 0.00004 -0.00004 -0.00000 1.88532 A5 1.88795 0.00000 0.00005 -0.00003 0.00003 1.88798 A6 1.88074 0.00000 -0.00003 0.00004 0.00001 1.88075 A7 2.02403 -0.00030 -0.00006 0.00002 -0.00005 2.02399 A8 1.92091 0.00103 0.00001 -0.00005 -0.00004 1.92087 A9 1.87531 -0.00078 -0.00001 -0.00004 -0.00005 1.87526 A10 1.91763 -0.00004 -0.00009 0.00009 0.00000 1.91763 A11 1.83717 0.00001 0.00014 -0.00002 0.00012 1.83729 A12 1.88168 0.00001 0.00003 -0.00000 0.00002 1.88170 A13 2.04408 -0.00001 0.00009 -0.00011 -0.00002 2.04406 A14 1.95625 -0.00055 0.00015 -0.00007 0.00008 1.95633 A15 1.95010 0.00056 -0.00000 -0.00004 -0.00004 1.95006 A16 1.80979 -0.00094 -0.00003 -0.00003 -0.00006 1.80973 A17 1.78799 0.00096 -0.00016 0.00020 0.00004 1.78803 A18 1.90199 -0.00000 -0.00009 0.00008 -0.00001 1.90198 A19 1.93580 -0.00000 -0.00000 0.00000 -0.00000 1.93579 A20 1.93119 -0.00000 -0.00001 -0.00001 -0.00002 1.93116 A21 1.94839 0.00000 0.00000 0.00001 0.00001 1.94840 A22 1.88113 0.00000 0.00002 0.00001 0.00002 1.88115 A23 1.88067 -0.00000 -0.00005 0.00000 -0.00004 1.88063 A24 1.88418 0.00000 0.00005 -0.00001 0.00004 1.88422 D1 -3.04473 0.00044 0.00013 -0.00009 0.00004 -3.04469 D2 1.04849 -0.00016 0.00029 -0.00019 0.00011 1.04859 D3 -0.99595 -0.00028 0.00026 -0.00014 0.00013 -0.99582 D4 -0.95298 0.00044 0.00019 -0.00018 0.00000 -0.95297 D5 3.14024 -0.00016 0.00035 -0.00028 0.00007 3.14031 D6 1.09580 -0.00029 0.00032 -0.00023 0.00009 1.09590 D7 1.15336 0.00044 0.00010 -0.00008 0.00003 1.15338 D8 -1.03661 -0.00016 0.00027 -0.00017 0.00009 -1.03652 D9 -3.08105 -0.00028 0.00024 -0.00012 0.00012 -3.08093 D10 -0.25133 -0.00271 -0.00000 0.00000 -0.00000 -0.25133 D11 -2.33973 -0.00099 -0.00015 0.00018 0.00002 -2.33970 D12 1.80282 -0.00100 -0.00015 0.00015 0.00000 1.80283 D13 1.94031 -0.00157 -0.00011 0.00002 -0.00009 1.94022 D14 -0.14809 0.00015 -0.00027 0.00020 -0.00006 -0.14815 D15 -2.28872 0.00014 -0.00026 0.00018 -0.00008 -2.28881 D16 -2.32117 -0.00157 -0.00005 0.00005 0.00000 -2.32117 D17 1.87362 0.00015 -0.00020 0.00023 0.00003 1.87365 D18 -0.26702 0.00014 -0.00019 0.00020 0.00001 -0.26701 D19 -0.96517 0.00024 0.00076 0.00014 0.00090 -0.96427 D20 1.12157 0.00025 0.00077 0.00014 0.00091 1.12248 D21 -3.06274 0.00025 0.00082 0.00013 0.00095 -3.06179 D22 3.06868 -0.00012 0.00091 0.00009 0.00099 3.06967 D23 -1.12777 -0.00012 0.00091 0.00009 0.00100 -1.12677 D24 0.97111 -0.00012 0.00096 0.00008 0.00104 0.97215 D25 1.07529 -0.00012 0.00077 0.00007 0.00084 1.07613 D26 -3.12116 -0.00012 0.00078 0.00007 0.00085 -3.12031 D27 -1.02228 -0.00011 0.00083 0.00006 0.00089 -1.02139 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001712 0.001800 YES RMS Displacement 0.000389 0.001200 YES Predicted change in Energy=-1.860538D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5316 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0911 -DE/DX = 0.0 ! ! R4 R(1,8) 1.091 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5469 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5359 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0958 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9955 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0858 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0858 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0924 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0939 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4844 -DE/DX = 0.0 ! ! A2 A(2,1,7) 112.0862 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.1864 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.0208 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.1717 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.7586 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.9685 -DE/DX = -0.0003 ! ! A8 A(1,2,5) 110.06 -DE/DX = 0.001 ! ! A9 A(1,2,12) 107.4471 -DE/DX = -0.0008 ! ! A10 A(3,2,5) 109.8718 -DE/DX = 0.0 ! ! A11 A(3,2,12) 105.2621 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.8126 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.1169 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.0847 -DE/DX = -0.0005 ! ! A15 A(2,3,14) 111.7324 -DE/DX = 0.0006 ! ! A16 A(4,3,13) 103.6931 -DE/DX = -0.0009 ! ! A17 A(4,3,14) 102.4444 -DE/DX = 0.001 ! ! A18 A(13,3,14) 108.9758 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.913 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.6488 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.6344 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.7806 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.7547 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9558 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -174.4502 -DE/DX = 0.0004 ! ! D2 D(6,1,2,5) 60.0738 -DE/DX = -0.0002 ! ! D3 D(6,1,2,12) -57.0637 -DE/DX = -0.0003 ! ! D4 D(7,1,2,3) -54.6016 -DE/DX = 0.0004 ! ! D5 D(7,1,2,5) 179.9225 -DE/DX = -0.0002 ! ! D6 D(7,1,2,12) 62.7849 -DE/DX = -0.0003 ! ! D7 D(8,1,2,3) 66.0824 -DE/DX = 0.0004 ! ! D8 D(8,1,2,5) -59.3935 -DE/DX = -0.0002 ! ! D9 D(8,1,2,12) -176.5311 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) -14.4001 -DE/DX = -0.0027 ! ! D11 D(1,2,3,13) -134.0564 -DE/DX = -0.001 ! ! D12 D(1,2,3,14) 103.2941 -DE/DX = -0.001 ! ! D13 D(5,2,3,4) 111.1716 -DE/DX = -0.0016 ! ! D14 D(5,2,3,13) -8.4847 -DE/DX = 0.0002 ! ! D15 D(5,2,3,14) -131.1341 -DE/DX = 0.0001 ! ! D16 D(12,2,3,4) -132.9932 -DE/DX = -0.0016 ! ! D17 D(12,2,3,13) 107.3506 -DE/DX = 0.0002 ! ! D18 D(12,2,3,14) -15.2989 -DE/DX = 0.0001 ! ! D19 D(1,2,5,9) -55.3002 -DE/DX = 0.0002 ! ! D20 D(1,2,5,10) 64.261 -DE/DX = 0.0002 ! ! D21 D(1,2,5,11) -175.482 -DE/DX = 0.0002 ! ! D22 D(3,2,5,9) 175.8225 -DE/DX = -0.0001 ! ! D23 D(3,2,5,10) -64.6163 -DE/DX = -0.0001 ! ! D24 D(3,2,5,11) 55.6407 -DE/DX = -0.0001 ! ! D25 D(12,2,5,9) 61.6097 -DE/DX = -0.0001 ! ! D26 D(12,2,5,10) -178.8292 -DE/DX = -0.0001 ! ! D27 D(12,2,5,11) -58.5722 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00759702 RMS(Int)= 0.00621557 Iteration 2 RMS(Cart)= 0.00008136 RMS(Int)= 0.00621539 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00621539 Iteration 1 RMS(Cart)= 0.00475507 RMS(Int)= 0.00389170 Iteration 2 RMS(Cart)= 0.00297673 RMS(Int)= 0.00432316 Iteration 3 RMS(Cart)= 0.00186338 RMS(Int)= 0.00495163 Iteration 4 RMS(Cart)= 0.00116641 RMS(Int)= 0.00543899 Iteration 5 RMS(Cart)= 0.00073012 RMS(Int)= 0.00577124 Iteration 6 RMS(Cart)= 0.00045701 RMS(Int)= 0.00598798 Iteration 7 RMS(Cart)= 0.00028606 RMS(Int)= 0.00612670 Iteration 8 RMS(Cart)= 0.00017906 RMS(Int)= 0.00621464 Iteration 9 RMS(Cart)= 0.00011208 RMS(Int)= 0.00627010 Iteration 10 RMS(Cart)= 0.00007015 RMS(Int)= 0.00630497 Iteration 11 RMS(Cart)= 0.00004391 RMS(Int)= 0.00632686 Iteration 12 RMS(Cart)= 0.00002748 RMS(Int)= 0.00634058 Iteration 13 RMS(Cart)= 0.00001720 RMS(Int)= 0.00634918 Iteration 14 RMS(Cart)= 0.00001077 RMS(Int)= 0.00635457 Iteration 15 RMS(Cart)= 0.00000674 RMS(Int)= 0.00635794 Iteration 16 RMS(Cart)= 0.00000422 RMS(Int)= 0.00636005 Iteration 17 RMS(Cart)= 0.00000264 RMS(Int)= 0.00636137 Iteration 18 RMS(Cart)= 0.00000165 RMS(Int)= 0.00636220 Iteration 19 RMS(Cart)= 0.00000103 RMS(Int)= 0.00636272 Iteration 20 RMS(Cart)= 0.00000065 RMS(Int)= 0.00636304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090340 -1.162532 0.207731 2 6 0 0.155152 0.046230 1.115709 3 6 0 1.548156 0.131842 1.782927 4 35 0 2.719213 -1.478861 1.654598 5 6 0 -0.942627 0.086692 2.189119 6 1 0 -1.067886 -1.066297 -0.270721 7 1 0 0.662950 -1.245718 -0.577238 8 1 0 -0.080727 -2.092507 0.778055 9 1 0 -1.934776 0.097446 1.731993 10 1 0 -0.882326 -0.793474 2.835902 11 1 0 -0.856756 0.974996 2.820031 12 1 0 0.067627 0.956891 0.512571 13 1 0 1.493904 0.353695 2.844390 14 1 0 2.166545 0.880505 1.297047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531599 0.000000 3 C 2.615591 1.546922 0.000000 4 Br 3.176015 3.031618 1.995547 0.000000 5 C 2.492560 1.535893 2.524090 4.018176 0.000000 6 H 1.092599 2.157713 3.535064 4.268393 2.719538 7 H 1.091120 2.189305 2.872567 3.043626 3.464957 8 H 1.090970 2.178037 2.934409 2.997424 2.735485 9 H 2.704231 2.179503 3.483474 4.914300 1.092447 10 H 2.769608 2.177275 2.805745 3.851793 1.093918 11 H 3.461291 2.188899 2.751381 4.490791 1.092936 12 H 2.147052 1.095782 2.118130 3.777303 2.142119 13 H 3.429394 2.207970 1.085756 2.505044 2.537195 14 H 3.233286 2.185086 1.085810 2.449468 3.330599 6 7 8 9 10 6 H 0.000000 7 H 1.766901 0.000000 8 H 1.768479 1.762647 0.000000 9 H 2.473188 3.726234 3.023804 0.000000 10 H 3.124095 3.773848 2.562183 1.766354 0.000000 11 H 3.710014 4.333880 3.765829 1.765233 1.768726 12 H 2.448718 2.528553 3.064525 2.497049 3.060074 13 H 4.275869 3.867318 3.568348 3.613716 2.638662 14 H 4.087723 3.208515 3.762763 4.197999 3.803406 11 12 13 14 11 H 0.000000 12 H 2.485797 0.000000 13 H 2.431505 2.799195 0.000000 14 H 3.386556 2.242029 1.767554 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5155360 1.4961275 1.3457063 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 329.9426951194 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.91D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.016675 0.012691 -0.004345 Rot= 0.999976 -0.002756 -0.005082 -0.003698 Ang= -0.79 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04124198 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002899186 0.002367496 -0.004313265 2 6 -0.004437320 -0.004569792 0.006959333 3 6 0.003539418 0.002847937 -0.007902252 4 35 -0.001290819 -0.001325446 0.003191478 5 6 0.000193410 0.001917549 0.001400586 6 1 0.000087100 0.000079124 0.000069787 7 1 -0.000161066 -0.000312804 -0.000200320 8 1 0.000114776 0.000203026 0.000184033 9 1 0.000092461 0.000081481 0.000010640 10 1 0.000087324 0.000058779 -0.000066833 11 1 -0.000241511 0.000049921 0.000316081 12 1 -0.000176501 -0.001082566 -0.000952160 13 1 -0.000259324 -0.001505835 0.000207393 14 1 -0.000447134 0.001191130 0.001095497 ------------------------------------------------------------------- Cartesian Forces: Max 0.007902252 RMS 0.002349047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005093771 RMS 0.001193932 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 98 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00264 0.00341 0.01358 0.03809 0.04150 Eigenvalues --- 0.04376 0.04471 0.04613 0.04625 0.04704 Eigenvalues --- 0.04835 0.10792 0.12045 0.12427 0.12500 Eigenvalues --- 0.13155 0.13757 0.14583 0.14958 0.16966 Eigenvalues --- 0.18085 0.18217 0.24396 0.28237 0.29145 Eigenvalues --- 0.31891 0.33088 0.33327 0.33480 0.33925 Eigenvalues --- 0.33994 0.34160 0.34231 0.34713 0.35074 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.01646051D-04 EMin= 2.63649146D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02396375 RMS(Int)= 0.00047557 Iteration 2 RMS(Cart)= 0.00048460 RMS(Int)= 0.00007759 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00007759 Iteration 1 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89430 0.00021 0.00000 0.00001 0.00001 2.89432 R2 2.06471 -0.00010 0.00000 0.00006 0.00006 2.06477 R3 2.06192 0.00006 0.00000 -0.00050 -0.00050 2.06141 R4 2.06163 -0.00007 0.00000 0.00039 0.00039 2.06202 R5 2.92326 -0.00001 0.00000 0.00292 0.00292 2.92618 R6 2.90242 0.00112 0.00000 -0.00013 -0.00013 2.90228 R7 2.07073 -0.00036 0.00000 -0.00052 -0.00052 2.07021 R8 3.77104 0.00011 0.00000 -0.00066 -0.00066 3.77037 R9 2.05178 -0.00009 0.00000 -0.00009 -0.00009 2.05169 R10 2.05188 0.00008 0.00000 -0.00021 -0.00021 2.05167 R11 2.06442 -0.00009 0.00000 0.00003 0.00003 2.06445 R12 2.06721 -0.00008 0.00000 0.00004 0.00004 2.06725 R13 2.06535 0.00021 0.00000 0.00005 0.00005 2.06540 A1 1.91080 -0.00016 0.00000 -0.00072 -0.00072 1.91009 A2 1.95627 0.00069 0.00000 -0.00046 -0.00046 1.95581 A3 1.94059 -0.00050 0.00000 0.00115 0.00115 1.94175 A4 1.88532 -0.00018 0.00000 0.00031 0.00031 1.88563 A5 1.88797 0.00023 0.00000 -0.00039 -0.00039 1.88758 A6 1.88075 -0.00007 0.00000 0.00010 0.00010 1.88085 A7 2.03054 -0.00137 0.00000 -0.00414 -0.00426 2.02628 A8 1.89710 0.00406 0.00000 0.02476 0.02480 1.92190 A9 1.89313 -0.00198 0.00000 -0.02063 -0.02064 1.87248 A10 1.91849 -0.00152 0.00000 -0.00367 -0.00372 1.91477 A11 1.83728 0.00106 0.00000 0.00295 0.00285 1.84013 A12 1.88146 -0.00039 0.00000 -0.00054 -0.00041 1.88105 A13 2.04433 0.00029 0.00000 0.00191 0.00163 2.04597 A14 1.96924 -0.00156 0.00000 -0.01358 -0.01368 1.95556 A15 1.93693 0.00137 0.00000 0.01397 0.01385 1.95078 A16 1.83083 -0.00185 0.00000 -0.02431 -0.02454 1.80629 A17 1.76556 0.00194 0.00000 0.02475 0.02448 1.79004 A18 1.90185 0.00003 0.00000 -0.00054 -0.00045 1.90140 A19 1.93579 -0.00010 0.00000 -0.00029 -0.00029 1.93550 A20 1.93117 -0.00020 0.00000 -0.00007 -0.00007 1.93110 A21 1.94840 0.00052 0.00000 0.00026 0.00026 1.94866 A22 1.88114 0.00011 0.00000 0.00041 0.00041 1.88156 A23 1.88064 -0.00019 0.00000 -0.00025 -0.00025 1.88039 A24 1.88422 -0.00016 0.00000 -0.00006 -0.00006 1.88416 D1 -3.05502 0.00034 0.00000 0.00044 0.00041 -3.05461 D2 1.05215 0.00002 0.00000 -0.01220 -0.01227 1.03988 D3 -0.98907 -0.00065 0.00000 -0.01376 -0.01366 -1.00273 D4 -0.96330 0.00044 0.00000 0.00005 0.00002 -0.96328 D5 -3.13931 0.00012 0.00000 -0.01260 -0.01267 3.13121 D6 1.10265 -0.00054 0.00000 -0.01415 -0.01405 1.08860 D7 1.14307 0.00047 0.00000 0.00067 0.00064 1.14370 D8 -1.03295 0.00016 0.00000 -0.01198 -0.01205 -1.04500 D9 -3.07417 -0.00051 0.00000 -0.01353 -0.01343 -3.08760 D10 -0.18850 -0.00509 0.00000 0.00000 -0.00000 -0.18850 D11 -2.31692 -0.00140 0.00000 0.04396 0.04389 -2.27303 D12 1.82610 -0.00133 0.00000 0.04410 0.04419 1.87029 D13 1.97656 -0.00192 0.00000 0.02731 0.02727 2.00382 D14 -0.15186 0.00177 0.00000 0.07127 0.07116 -0.08071 D15 -2.29203 0.00184 0.00000 0.07141 0.07146 -2.22057 D16 -2.28471 -0.00254 0.00000 0.02650 0.02652 -2.25819 D17 1.87006 0.00115 0.00000 0.07046 0.07041 1.94047 D18 -0.27011 0.00122 0.00000 0.07060 0.07072 -0.19940 D19 -0.96988 0.00019 0.00000 0.00266 0.00266 -0.96722 D20 1.11686 0.00012 0.00000 0.00294 0.00294 1.11980 D21 -3.06741 0.00014 0.00000 0.00300 0.00299 -3.06441 D22 3.07263 0.00007 0.00000 -0.00748 -0.00751 3.06512 D23 -1.12381 0.00001 0.00000 -0.00719 -0.00723 -1.13104 D24 0.97510 0.00002 0.00000 -0.00714 -0.00717 0.96793 D25 1.07878 -0.00019 0.00000 -0.00878 -0.00874 1.07004 D26 -3.11766 -0.00025 0.00000 -0.00850 -0.00846 -3.12612 D27 -1.01874 -0.00024 0.00000 -0.00844 -0.00840 -1.02715 Item Value Threshold Converged? Maximum Force 0.002139 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.100749 0.001800 NO RMS Displacement 0.023969 0.001200 NO Predicted change in Energy=-2.582392D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085865 -1.170797 0.202502 2 6 0 0.148797 0.036420 1.115398 3 6 0 1.545571 0.128473 1.777436 4 35 0 2.729998 -1.470866 1.635834 5 6 0 -0.941457 0.102029 2.195116 6 1 0 -1.065494 -1.082013 -0.273196 7 1 0 0.666462 -1.241912 -0.584204 8 1 0 -0.065773 -2.103958 0.767716 9 1 0 -1.936297 0.116507 1.743946 10 1 0 -0.885334 -0.769905 2.853363 11 1 0 -0.843188 0.997875 2.813481 12 1 0 0.060186 0.935349 0.495551 13 1 0 1.478884 0.300381 2.847371 14 1 0 2.151619 0.911324 1.331802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531606 0.000000 3 C 2.613447 1.548466 0.000000 4 Br 3.173889 3.034035 1.995195 0.000000 5 C 2.514485 1.535822 2.521996 4.033160 0.000000 6 H 1.092632 2.157218 3.533841 4.266306 2.740421 7 H 1.090853 2.188780 2.868471 3.039600 3.480834 8 H 1.091174 2.179023 2.932527 2.995125 2.769598 9 H 2.730805 2.179243 3.482049 4.930086 1.092461 10 H 2.797665 2.177179 2.806065 3.878705 1.093942 11 H 3.477627 2.189044 2.745072 4.499910 1.092965 12 H 2.131445 1.095507 2.121473 3.770679 2.141549 13 H 3.407071 2.199667 1.085707 2.484034 2.514524 14 H 3.258356 2.196266 1.085697 2.470179 3.311705 6 7 8 9 10 6 H 0.000000 7 H 1.766909 0.000000 8 H 1.768420 1.762663 0.000000 9 H 2.502720 3.746990 3.063061 0.000000 10 H 3.147259 3.801017 2.607930 1.766651 0.000000 11 H 3.728663 4.340501 3.796169 1.765107 1.768733 12 H 2.434723 2.504777 3.054067 2.492977 3.059604 13 H 4.257089 3.848948 3.534371 3.593719 2.595202 14 H 4.110867 3.242405 3.785095 4.184812 3.790087 11 12 13 14 11 H 0.000000 12 H 2.488532 0.000000 13 H 2.424802 2.819033 0.000000 14 H 3.342414 2.252551 1.767137 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5156227 1.4933056 1.3395694 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 329.7161546821 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.99D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.009311 -0.000969 -0.004277 Rot= 0.999996 -0.000135 -0.002489 -0.001532 Ang= -0.34 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04150152 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000749213 0.001131700 -0.001703906 2 6 -0.001389886 -0.002096700 0.003319210 3 6 0.001261065 0.001480301 -0.003133167 4 35 -0.000589395 -0.000624467 0.001419284 5 6 0.000002887 0.000096194 0.000038985 6 1 0.000002906 -0.000003898 0.000008114 7 1 -0.000003599 -0.000000951 0.000005527 8 1 0.000009312 0.000004218 -0.000007871 9 1 0.000013867 0.000007684 -0.000000044 10 1 -0.000010738 -0.000004381 -0.000000868 11 1 0.000004585 -0.000010521 0.000015270 12 1 0.000030403 0.000021915 -0.000042260 13 1 -0.000043250 -0.000039725 0.000036209 14 1 -0.000037371 0.000038631 0.000045517 ------------------------------------------------------------------- Cartesian Forces: Max 0.003319210 RMS 0.000956995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002105776 RMS 0.000431424 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 98 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.60D-04 DEPred=-2.58D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 1.0163D+00 5.1576D-01 Trust test= 1.01D+00 RLast= 1.72D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00263 0.00341 0.01358 0.03805 0.04151 Eigenvalues --- 0.04369 0.04479 0.04614 0.04624 0.04705 Eigenvalues --- 0.04834 0.10777 0.12046 0.12398 0.12496 Eigenvalues --- 0.13142 0.13750 0.14589 0.14953 0.16986 Eigenvalues --- 0.18042 0.18226 0.24318 0.28241 0.29152 Eigenvalues --- 0.31902 0.33091 0.33327 0.33479 0.33925 Eigenvalues --- 0.33993 0.34158 0.34232 0.34712 0.35071 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.64741653D-07 EMin= 2.63309335D-03 Quartic linear search produced a step of 0.04044. Iteration 1 RMS(Cart)= 0.00167275 RMS(Int)= 0.00000371 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89432 0.00001 0.00000 -0.00008 -0.00008 2.89423 R2 2.06477 -0.00001 0.00000 -0.00001 -0.00001 2.06476 R3 2.06141 -0.00001 -0.00002 -0.00002 -0.00004 2.06137 R4 2.06202 -0.00001 0.00002 -0.00001 0.00000 2.06202 R5 2.92618 -0.00011 0.00012 -0.00046 -0.00034 2.92584 R6 2.90228 0.00003 -0.00001 -0.00003 -0.00003 2.90225 R7 2.07021 0.00004 -0.00002 0.00021 0.00019 2.07040 R8 3.77037 0.00005 -0.00003 0.00031 0.00029 3.77066 R9 2.05169 0.00003 -0.00000 0.00010 0.00010 2.05179 R10 2.05167 -0.00001 -0.00001 -0.00005 -0.00006 2.05161 R11 2.06445 -0.00001 0.00000 -0.00003 -0.00003 2.06442 R12 2.06725 0.00000 0.00000 0.00002 0.00002 2.06727 R13 2.06540 0.00000 0.00000 -0.00002 -0.00002 2.06538 A1 1.91009 -0.00000 -0.00003 0.00009 0.00006 1.91015 A2 1.95581 0.00000 -0.00002 -0.00020 -0.00022 1.95559 A3 1.94175 0.00000 0.00005 0.00011 0.00015 1.94190 A4 1.88563 0.00000 0.00001 0.00008 0.00009 1.88572 A5 1.88758 -0.00000 -0.00002 -0.00001 -0.00002 1.88756 A6 1.88085 -0.00001 0.00000 -0.00007 -0.00006 1.88079 A7 2.02628 -0.00022 -0.00017 0.00032 0.00014 2.02642 A8 1.92190 0.00087 0.00100 0.00018 0.00119 1.92309 A9 1.87248 -0.00061 -0.00083 0.00009 -0.00074 1.87174 A10 1.91477 -0.00009 -0.00015 0.00015 -0.00000 1.91476 A11 1.84013 0.00000 0.00012 -0.00061 -0.00050 1.83963 A12 1.88105 0.00000 -0.00002 -0.00021 -0.00022 1.88083 A13 2.04597 0.00006 0.00007 0.00024 0.00029 2.04626 A14 1.95556 -0.00050 -0.00055 -0.00022 -0.00077 1.95479 A15 1.95078 0.00043 0.00056 -0.00006 0.00050 1.95127 A16 1.80629 -0.00072 -0.00099 0.00015 -0.00085 1.80544 A17 1.79004 0.00073 0.00099 -0.00011 0.00087 1.79091 A18 1.90140 0.00002 -0.00002 0.00001 -0.00000 1.90140 A19 1.93550 -0.00001 -0.00001 -0.00008 -0.00009 1.93542 A20 1.93110 0.00001 -0.00000 0.00019 0.00019 1.93129 A21 1.94866 0.00001 0.00001 -0.00010 -0.00009 1.94857 A22 1.88156 -0.00000 0.00002 -0.00001 0.00001 1.88156 A23 1.88039 0.00000 -0.00001 0.00005 0.00004 1.88043 A24 1.88416 -0.00001 -0.00000 -0.00006 -0.00006 1.88410 D1 -3.05461 0.00033 0.00002 -0.00089 -0.00087 -3.05548 D2 1.03988 -0.00011 -0.00050 -0.00151 -0.00201 1.03787 D3 -1.00273 -0.00024 -0.00055 -0.00140 -0.00195 -1.00468 D4 -0.96328 0.00034 0.00000 -0.00086 -0.00086 -0.96414 D5 3.13121 -0.00011 -0.00051 -0.00148 -0.00199 3.12922 D6 1.08860 -0.00023 -0.00057 -0.00137 -0.00194 1.08666 D7 1.14370 0.00033 0.00003 -0.00101 -0.00098 1.14272 D8 -1.04500 -0.00011 -0.00049 -0.00163 -0.00212 -1.04711 D9 -3.08760 -0.00024 -0.00054 -0.00153 -0.00206 -3.08967 D10 -0.18850 -0.00211 -0.00000 0.00000 0.00000 -0.18850 D11 -2.27303 -0.00076 0.00177 -0.00021 0.00157 -2.27146 D12 1.87029 -0.00074 0.00179 -0.00002 0.00177 1.87206 D13 2.00382 -0.00117 0.00110 0.00064 0.00174 2.00556 D14 -0.08071 0.00017 0.00288 0.00043 0.00330 -0.07741 D15 -2.22057 0.00019 0.00289 0.00061 0.00351 -2.21707 D16 -2.25819 -0.00121 0.00107 0.00013 0.00121 -2.25698 D17 1.94047 0.00013 0.00285 -0.00007 0.00277 1.94324 D18 -0.19940 0.00015 0.00286 0.00011 0.00298 -0.19642 D19 -0.96722 0.00018 0.00011 -0.00242 -0.00231 -0.96953 D20 1.11980 0.00018 0.00012 -0.00235 -0.00223 1.11757 D21 -3.06441 0.00018 0.00012 -0.00236 -0.00224 -3.06665 D22 3.06512 -0.00012 -0.00030 -0.00309 -0.00339 3.06172 D23 -1.13104 -0.00012 -0.00029 -0.00303 -0.00332 -1.13436 D24 0.96793 -0.00012 -0.00029 -0.00303 -0.00332 0.96461 D25 1.07004 -0.00008 -0.00035 -0.00233 -0.00268 1.06736 D26 -3.12612 -0.00008 -0.00034 -0.00226 -0.00260 -3.12872 D27 -1.02715 -0.00008 -0.00034 -0.00227 -0.00261 -1.02976 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.006868 0.001800 NO RMS Displacement 0.001673 0.001200 NO Predicted change in Energy=-6.075831D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085663 -1.171540 0.202440 2 6 0 0.148601 0.035576 1.115497 3 6 0 1.545309 0.128447 1.777139 4 35 0 2.731282 -1.469912 1.635275 5 6 0 -0.941486 0.102769 2.195260 6 1 0 -1.065849 -1.083711 -0.272276 7 1 0 0.666054 -1.241376 -0.584935 8 1 0 -0.063913 -2.104972 0.767149 9 1 0 -1.936228 0.120141 1.744016 10 1 0 -0.887624 -0.769865 2.852787 11 1 0 -0.840987 0.997799 2.814428 12 1 0 0.060238 0.934163 0.494939 13 1 0 1.477905 0.298581 2.847366 14 1 0 2.150470 0.912805 1.333029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531562 0.000000 3 C 2.613372 1.548286 0.000000 4 Br 3.174464 3.034288 1.995346 0.000000 5 C 2.515477 1.535804 2.521832 4.034369 0.000000 6 H 1.092627 2.157222 3.533776 4.266861 2.740791 7 H 1.090832 2.188569 2.868606 3.040843 3.481435 8 H 1.091176 2.179095 2.932207 2.995006 2.771959 9 H 2.733036 2.179150 3.481704 4.932113 1.092444 10 H 2.798003 2.177309 2.807694 3.881866 1.093953 11 H 3.478365 2.188955 2.743383 4.499012 1.092954 12 H 2.130921 1.095609 2.121002 3.770201 2.141439 13 H 3.406118 2.198999 1.085760 2.483483 2.513372 14 H 3.259297 2.196436 1.085666 2.471039 3.310558 6 7 8 9 10 6 H 0.000000 7 H 1.766946 0.000000 8 H 1.768404 1.762606 0.000000 9 H 2.504447 3.748281 3.067729 0.000000 10 H 3.145836 3.801864 2.609769 1.766651 0.000000 11 H 3.729744 4.340593 3.797681 1.765111 1.768696 12 H 2.434852 2.503220 3.053826 2.491726 3.059674 13 H 4.256006 3.848540 3.532928 3.592427 2.595638 14 H 4.111908 3.243851 3.785590 4.183100 3.790918 11 12 13 14 11 H 0.000000 12 H 2.489234 0.000000 13 H 2.422242 2.819159 0.000000 14 H 3.339249 2.252092 1.767153 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5163968 1.4928040 1.3389497 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 329.6857040459 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.00D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.000078 -0.000611 -0.000127 Rot= 1.000000 0.000063 -0.000113 -0.000188 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04150213 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000687153 0.001073007 -0.001595845 2 6 -0.001333387 -0.001870291 0.003089424 3 6 0.001249128 0.001368290 -0.002841768 4 35 -0.000599045 -0.000568991 0.001348103 5 6 -0.000002305 0.000002020 -0.000002416 6 1 0.000002150 -0.000000987 -0.000000212 7 1 0.000003866 0.000001522 -0.000000407 8 1 0.000000384 -0.000000911 -0.000002504 9 1 -0.000000432 -0.000002191 -0.000000404 10 1 0.000000920 -0.000002930 -0.000001100 11 1 -0.000002177 -0.000001294 -0.000000211 12 1 -0.000002199 0.000001097 0.000002547 13 1 -0.000000245 -0.000000434 0.000003169 14 1 -0.000003812 0.000002093 0.000001624 ------------------------------------------------------------------- Cartesian Forces: Max 0.003089424 RMS 0.000886392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001983113 RMS 0.000405351 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 98 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.11D-07 DEPred=-6.08D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.23D-02 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00268 0.00341 0.01323 0.03804 0.04153 Eigenvalues --- 0.04368 0.04480 0.04614 0.04624 0.04705 Eigenvalues --- 0.04841 0.10766 0.12046 0.12443 0.12495 Eigenvalues --- 0.13131 0.13760 0.14592 0.14952 0.16983 Eigenvalues --- 0.18009 0.18223 0.24389 0.28224 0.29149 Eigenvalues --- 0.31839 0.33088 0.33328 0.33479 0.33927 Eigenvalues --- 0.33988 0.34158 0.34232 0.34712 0.35068 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.16979957D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97419 0.02581 Iteration 1 RMS(Cart)= 0.00007349 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89423 0.00000 0.00000 0.00001 0.00001 2.89424 R2 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R3 2.06137 0.00000 0.00000 0.00000 0.00000 2.06138 R4 2.06202 0.00000 -0.00000 0.00000 0.00000 2.06203 R5 2.92584 -0.00001 0.00001 -0.00003 -0.00002 2.92581 R6 2.90225 -0.00000 0.00000 -0.00001 -0.00001 2.90224 R7 2.07040 -0.00000 -0.00000 0.00001 0.00000 2.07040 R8 3.77066 0.00000 -0.00001 0.00005 0.00004 3.77070 R9 2.05179 0.00000 -0.00000 0.00001 0.00001 2.05180 R10 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R11 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R12 2.06727 0.00000 -0.00000 0.00000 0.00000 2.06727 R13 2.06538 0.00000 0.00000 -0.00000 0.00000 2.06538 A1 1.91015 0.00000 -0.00000 0.00001 0.00001 1.91016 A2 1.95559 -0.00000 0.00001 -0.00002 -0.00001 1.95558 A3 1.94190 0.00000 -0.00000 0.00002 0.00001 1.94191 A4 1.88572 0.00000 -0.00000 0.00001 0.00001 1.88573 A5 1.88756 -0.00000 0.00000 -0.00002 -0.00002 1.88754 A6 1.88079 -0.00000 0.00000 -0.00001 -0.00001 1.88078 A7 2.02642 -0.00022 -0.00000 -0.00003 -0.00004 2.02638 A8 1.92309 0.00075 -0.00003 0.00005 0.00002 1.92311 A9 1.87174 -0.00056 0.00002 -0.00002 0.00000 1.87174 A10 1.91476 -0.00003 0.00000 0.00003 0.00003 1.91479 A11 1.83963 0.00000 0.00001 -0.00001 0.00001 1.83964 A12 1.88083 0.00001 0.00001 -0.00003 -0.00002 1.88081 A13 2.04626 -0.00001 -0.00001 -0.00000 -0.00001 2.04625 A14 1.95479 -0.00041 0.00002 0.00000 0.00002 1.95481 A15 1.95127 0.00041 -0.00001 -0.00000 -0.00002 1.95126 A16 1.80544 -0.00068 0.00002 -0.00005 -0.00002 1.80542 A17 1.79091 0.00070 -0.00002 0.00004 0.00002 1.79093 A18 1.90140 0.00000 0.00000 0.00001 0.00001 1.90140 A19 1.93542 0.00000 0.00000 0.00000 0.00000 1.93542 A20 1.93129 -0.00000 -0.00000 -0.00000 -0.00001 1.93128 A21 1.94857 0.00000 0.00000 -0.00001 -0.00000 1.94857 A22 1.88156 0.00000 -0.00000 0.00000 0.00000 1.88157 A23 1.88043 -0.00000 -0.00000 0.00000 -0.00000 1.88043 A24 1.88410 0.00000 0.00000 0.00001 0.00001 1.88411 D1 -3.05548 0.00033 0.00002 0.00009 0.00011 -3.05537 D2 1.03787 -0.00012 0.00005 0.00003 0.00008 1.03796 D3 -1.00468 -0.00021 0.00005 0.00005 0.00010 -1.00458 D4 -0.96414 0.00033 0.00002 0.00010 0.00013 -0.96401 D5 3.12922 -0.00011 0.00005 0.00005 0.00010 3.12931 D6 1.08666 -0.00021 0.00005 0.00006 0.00011 1.08678 D7 1.14272 0.00033 0.00003 0.00009 0.00012 1.14284 D8 -1.04711 -0.00012 0.00005 0.00004 0.00009 -1.04702 D9 -3.08967 -0.00021 0.00005 0.00005 0.00011 -3.08956 D10 -0.18850 -0.00198 -0.00000 0.00000 0.00000 -0.18850 D11 -2.27146 -0.00072 -0.00004 0.00006 0.00002 -2.27144 D12 1.87206 -0.00073 -0.00005 0.00005 0.00001 1.87207 D13 2.00556 -0.00115 -0.00004 0.00007 0.00002 2.00558 D14 -0.07741 0.00011 -0.00009 0.00013 0.00004 -0.07736 D15 -2.21707 0.00011 -0.00009 0.00012 0.00003 -2.21704 D16 -2.25698 -0.00115 -0.00003 0.00004 0.00001 -2.25696 D17 1.94324 0.00011 -0.00007 0.00011 0.00003 1.94328 D18 -0.19642 0.00011 -0.00008 0.00010 0.00002 -0.19640 D19 -0.96953 0.00017 0.00006 0.00006 0.00012 -0.96942 D20 1.11757 0.00017 0.00006 0.00006 0.00012 1.11768 D21 -3.06665 0.00017 0.00006 0.00006 0.00012 -3.06653 D22 3.06172 -0.00009 0.00009 0.00004 0.00013 3.06185 D23 -1.13436 -0.00009 0.00009 0.00004 0.00013 -1.13423 D24 0.96461 -0.00009 0.00009 0.00004 0.00013 0.96473 D25 1.06736 -0.00008 0.00007 0.00005 0.00011 1.06748 D26 -3.12872 -0.00008 0.00007 0.00005 0.00011 -3.12861 D27 -1.02976 -0.00008 0.00007 0.00005 0.00012 -1.02964 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000196 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-6.482183D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5316 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0908 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0912 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5483 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5358 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0956 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9953 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0858 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0857 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0924 -DE/DX = 0.0 ! ! R12 R(5,10) 1.094 -DE/DX = 0.0 ! ! R13 R(5,11) 1.093 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4435 -DE/DX = 0.0 ! ! A2 A(2,1,7) 112.0471 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.2627 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.0438 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.1493 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.7613 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.1053 -DE/DX = -0.0002 ! ! A8 A(1,2,5) 110.185 -DE/DX = 0.0008 ! ! A9 A(1,2,12) 107.2428 -DE/DX = -0.0006 ! ! A10 A(3,2,5) 109.7079 -DE/DX = 0.0 ! ! A11 A(3,2,12) 105.403 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.7635 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.2419 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.0009 -DE/DX = -0.0004 ! ! A15 A(2,3,14) 111.7998 -DE/DX = 0.0004 ! ! A16 A(4,3,13) 103.4443 -DE/DX = -0.0007 ! ! A17 A(4,3,14) 102.6113 -DE/DX = 0.0007 ! ! A18 A(13,3,14) 108.942 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.8911 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.6545 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.6448 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.8057 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.7405 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9511 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -175.0661 -DE/DX = 0.0003 ! ! D2 D(6,1,2,5) 59.4657 -DE/DX = -0.0001 ! ! D3 D(6,1,2,12) -57.5639 -DE/DX = -0.0002 ! ! D4 D(7,1,2,3) -55.241 -DE/DX = 0.0003 ! ! D5 D(7,1,2,5) 179.2908 -DE/DX = -0.0001 ! ! D6 D(7,1,2,12) 62.2612 -DE/DX = -0.0002 ! ! D7 D(8,1,2,3) 65.473 -DE/DX = 0.0003 ! ! D8 D(8,1,2,5) -59.9952 -DE/DX = -0.0001 ! ! D9 D(8,1,2,12) -177.0249 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) -10.8001 -DE/DX = -0.002 ! ! D11 D(1,2,3,13) -130.1453 -DE/DX = -0.0007 ! ! D12 D(1,2,3,14) 107.2611 -DE/DX = -0.0007 ! ! D13 D(5,2,3,4) 114.91 -DE/DX = -0.0011 ! ! D14 D(5,2,3,13) -4.4351 -DE/DX = 0.0001 ! ! D15 D(5,2,3,14) -127.0287 -DE/DX = 0.0001 ! ! D16 D(12,2,3,4) -129.3153 -DE/DX = -0.0011 ! ! D17 D(12,2,3,13) 111.3395 -DE/DX = 0.0001 ! ! D18 D(12,2,3,14) -11.2541 -DE/DX = 0.0001 ! ! D19 D(1,2,5,9) -55.5502 -DE/DX = 0.0002 ! ! D20 D(1,2,5,10) 64.032 -DE/DX = 0.0002 ! ! D21 D(1,2,5,11) -175.7061 -DE/DX = 0.0002 ! ! D22 D(3,2,5,9) 175.4238 -DE/DX = -0.0001 ! ! D23 D(3,2,5,10) -64.994 -DE/DX = -0.0001 ! ! D24 D(3,2,5,11) 55.2679 -DE/DX = -0.0001 ! ! D25 D(12,2,5,9) 61.1553 -DE/DX = -0.0001 ! ! D26 D(12,2,5,10) -179.2625 -DE/DX = -0.0001 ! ! D27 D(12,2,5,11) -59.0006 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00758448 RMS(Int)= 0.00621424 Iteration 2 RMS(Cart)= 0.00008201 RMS(Int)= 0.00621406 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00621406 Iteration 1 RMS(Cart)= 0.00474549 RMS(Int)= 0.00388922 Iteration 2 RMS(Cart)= 0.00296961 RMS(Int)= 0.00432051 Iteration 3 RMS(Cart)= 0.00185821 RMS(Int)= 0.00494843 Iteration 4 RMS(Cart)= 0.00116272 RMS(Int)= 0.00543513 Iteration 5 RMS(Cart)= 0.00072752 RMS(Int)= 0.00576676 Iteration 6 RMS(Cart)= 0.00045520 RMS(Int)= 0.00598302 Iteration 7 RMS(Cart)= 0.00028481 RMS(Int)= 0.00612136 Iteration 8 RMS(Cart)= 0.00017820 RMS(Int)= 0.00620903 Iteration 9 RMS(Cart)= 0.00011150 RMS(Int)= 0.00626429 Iteration 10 RMS(Cart)= 0.00006976 RMS(Int)= 0.00629902 Iteration 11 RMS(Cart)= 0.00004365 RMS(Int)= 0.00632082 Iteration 12 RMS(Cart)= 0.00002731 RMS(Int)= 0.00633448 Iteration 13 RMS(Cart)= 0.00001709 RMS(Int)= 0.00634303 Iteration 14 RMS(Cart)= 0.00001069 RMS(Int)= 0.00634839 Iteration 15 RMS(Cart)= 0.00000669 RMS(Int)= 0.00635174 Iteration 16 RMS(Cart)= 0.00000419 RMS(Int)= 0.00635384 Iteration 17 RMS(Cart)= 0.00000262 RMS(Int)= 0.00635515 Iteration 18 RMS(Cart)= 0.00000164 RMS(Int)= 0.00635597 Iteration 19 RMS(Cart)= 0.00000103 RMS(Int)= 0.00635649 Iteration 20 RMS(Cart)= 0.00000064 RMS(Int)= 0.00635681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092477 -1.173815 0.214868 2 6 0 0.157073 0.040880 1.113749 3 6 0 1.547579 0.125737 1.789378 4 35 0 2.757329 -1.448813 1.591465 5 6 0 -0.944062 0.100950 2.182673 6 1 0 -1.071770 -1.079490 -0.260445 7 1 0 0.657923 -1.262013 -0.571941 8 1 0 -0.081888 -2.100840 0.790372 9 1 0 -1.934138 0.120684 1.721366 10 1 0 -0.896517 -0.775706 2.835327 11 1 0 -0.850345 0.992191 2.808344 12 1 0 0.076193 0.944713 0.499815 13 1 0 1.484375 0.290662 2.860681 14 1 0 2.148834 0.913766 1.346463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531582 0.000000 3 C 2.618721 1.548283 0.000000 4 Br 3.176797 3.034588 1.995463 0.000000 5 C 2.494490 1.535808 2.522611 4.056056 0.000000 6 H 1.092627 2.157241 3.537701 4.269422 2.716352 7 H 1.090848 2.188591 2.879786 3.020385 3.465822 8 H 1.091189 2.179137 2.934420 3.021264 2.744035 9 H 2.708686 2.179159 3.482385 4.948743 1.092449 10 H 2.769797 2.177314 2.807172 3.918017 1.093958 11 H 3.462956 2.188958 2.745737 4.522677 1.092958 12 H 2.144249 1.095614 2.121007 3.756216 2.141229 13 H 3.410496 2.208142 1.085765 2.501419 2.528436 14 H 3.265268 2.187052 1.085665 2.451953 3.305438 6 7 8 9 10 6 H 0.000000 7 H 1.766970 0.000000 8 H 1.768400 1.762625 0.000000 9 H 2.472179 3.726915 3.038545 0.000000 10 H 3.115574 3.776540 2.569327 1.766658 0.000000 11 H 3.709226 4.333895 3.772212 1.765122 1.768706 12 H 2.448103 2.521252 3.063463 2.492517 3.059513 13 H 4.260588 3.857035 3.529680 3.607376 2.608913 14 H 4.114305 3.261458 3.791201 4.176146 3.787504 11 12 13 14 11 H 0.000000 12 H 2.487977 0.000000 13 H 2.438401 2.825676 0.000000 14 H 3.337412 2.239110 1.767094 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6136200 1.4844708 1.3305875 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 329.5155905994 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.84D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.015806 0.011697 -0.004229 Rot= 0.999977 -0.002512 -0.004960 -0.003969 Ang= -0.78 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) = -2732.04097074 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002698578 0.001924521 -0.003695761 2 6 -0.003916555 -0.003936615 0.005809023 3 6 0.002985359 0.002723610 -0.006739490 4 35 -0.001124186 -0.001264956 0.002587439 5 6 0.000215856 0.001923671 0.001392980 6 1 0.000093531 0.000066647 0.000069720 7 1 -0.000149967 -0.000309425 -0.000197931 8 1 0.000120875 0.000189263 0.000194346 9 1 0.000098237 0.000079932 0.000007288 10 1 0.000088223 0.000058558 -0.000071637 11 1 -0.000244070 0.000054556 0.000313737 12 1 -0.000156556 -0.001093754 -0.000946153 13 1 -0.000224558 -0.001533749 0.000133078 14 1 -0.000484765 0.001117739 0.001143359 ------------------------------------------------------------------- Cartesian Forces: Max 0.006739490 RMS 0.002035450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004350820 RMS 0.001065626 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 99 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00268 0.00341 0.01321 0.03811 0.04152 Eigenvalues --- 0.04368 0.04478 0.04614 0.04624 0.04704 Eigenvalues --- 0.04838 0.10779 0.12045 0.12447 0.12496 Eigenvalues --- 0.13139 0.13762 0.14585 0.14956 0.16972 Eigenvalues --- 0.18012 0.18213 0.24400 0.28218 0.29145 Eigenvalues --- 0.31828 0.33086 0.33329 0.33480 0.33926 Eigenvalues --- 0.33989 0.34158 0.34231 0.34713 0.35073 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.17828502D-04 EMin= 2.67748917D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02484151 RMS(Int)= 0.00050400 Iteration 2 RMS(Cart)= 0.00051705 RMS(Int)= 0.00008167 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00008167 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89427 0.00020 0.00000 0.00014 0.00014 2.89441 R2 2.06477 -0.00011 0.00000 -0.00003 -0.00003 2.06473 R3 2.06140 0.00006 0.00000 -0.00049 -0.00049 2.06092 R4 2.06205 -0.00006 0.00000 0.00044 0.00044 2.06249 R5 2.92583 -0.00016 0.00000 0.00173 0.00173 2.92756 R6 2.90226 0.00111 0.00000 -0.00026 -0.00026 2.90200 R7 2.07041 -0.00036 0.00000 -0.00031 -0.00031 2.07010 R8 3.77088 0.00006 0.00000 0.00017 0.00017 3.77105 R9 2.05180 -0.00009 0.00000 0.00017 0.00017 2.05197 R10 2.05161 0.00008 0.00000 -0.00030 -0.00030 2.05131 R11 2.06443 -0.00009 0.00000 -0.00004 -0.00004 2.06439 R12 2.06728 -0.00009 0.00000 0.00010 0.00010 2.06738 R13 2.06539 0.00020 0.00000 0.00005 0.00005 2.06544 A1 1.91015 -0.00014 0.00000 -0.00030 -0.00030 1.90985 A2 1.95558 0.00068 0.00000 -0.00088 -0.00088 1.95470 A3 1.94192 -0.00051 0.00000 0.00134 0.00134 1.94326 A4 1.88574 -0.00018 0.00000 0.00062 0.00062 1.88635 A5 1.88754 0.00022 0.00000 -0.00070 -0.00070 1.88683 A6 1.88078 -0.00007 0.00000 -0.00008 -0.00008 1.88070 A7 2.03298 -0.00139 0.00000 -0.00503 -0.00517 2.02781 A8 1.89936 0.00382 0.00000 0.02605 0.02610 1.92546 A9 1.88954 -0.00174 0.00000 -0.02078 -0.02081 1.86873 A10 1.91564 -0.00148 0.00000 -0.00341 -0.00346 1.91218 A11 1.83963 0.00108 0.00000 0.00278 0.00267 1.84230 A12 1.88054 -0.00040 0.00000 -0.00089 -0.00075 1.87979 A13 2.04648 0.00009 0.00000 0.00157 0.00128 2.04776 A14 1.96775 -0.00137 0.00000 -0.01360 -0.01370 1.95405 A15 1.93814 0.00123 0.00000 0.01408 0.01397 1.95210 A16 1.82658 -0.00154 0.00000 -0.02503 -0.02528 1.80130 A17 1.76861 0.00174 0.00000 0.02545 0.02517 1.79379 A18 1.90130 0.00003 0.00000 -0.00046 -0.00037 1.90092 A19 1.93542 -0.00011 0.00000 -0.00034 -0.00034 1.93508 A20 1.93128 -0.00020 0.00000 -0.00009 -0.00009 1.93119 A21 1.94856 0.00053 0.00000 0.00016 0.00016 1.94873 A22 1.88156 0.00011 0.00000 0.00046 0.00046 1.88203 A23 1.88043 -0.00018 0.00000 -0.00020 -0.00020 1.88023 A24 1.88410 -0.00016 0.00000 0.00002 0.00002 1.88413 D1 -3.06572 0.00022 0.00000 0.00167 0.00164 -3.06409 D2 1.04155 0.00006 0.00000 -0.01183 -0.01190 1.02965 D3 -0.99783 -0.00058 0.00000 -0.01349 -0.01338 -1.01121 D4 -0.97436 0.00033 0.00000 0.00168 0.00164 -0.97272 D5 3.13291 0.00017 0.00000 -0.01182 -0.01189 3.12102 D6 1.09353 -0.00047 0.00000 -0.01348 -0.01337 1.08016 D7 1.13249 0.00035 0.00000 0.00190 0.00187 1.13436 D8 -1.04342 0.00019 0.00000 -0.01160 -0.01167 -1.05509 D9 -3.08280 -0.00045 0.00000 -0.01326 -0.01315 -3.09595 D10 -0.12567 -0.00435 0.00000 0.00000 0.00000 -0.12567 D11 -2.24864 -0.00111 0.00000 0.04516 0.04508 -2.20356 D12 1.89528 -0.00108 0.00000 0.04514 0.04524 1.94052 D13 2.04193 -0.00149 0.00000 0.02861 0.02857 2.07050 D14 -0.08104 0.00175 0.00000 0.07378 0.07366 -0.00739 D15 -2.22031 0.00178 0.00000 0.07375 0.07381 -2.14650 D16 -2.22052 -0.00209 0.00000 0.02743 0.02745 -2.19307 D17 1.93969 0.00115 0.00000 0.07259 0.07254 2.01223 D18 -0.19957 0.00118 0.00000 0.07257 0.07269 -0.12689 D19 -0.97499 0.00008 0.00000 0.00208 0.00209 -0.97291 D20 1.11211 0.00002 0.00000 0.00239 0.00239 1.11449 D21 -3.07212 0.00003 0.00000 0.00246 0.00246 -3.06966 D22 3.06478 0.00014 0.00000 -0.00803 -0.00807 3.05671 D23 -1.13131 0.00008 0.00000 -0.00773 -0.00777 -1.13908 D24 0.96766 0.00009 0.00000 -0.00766 -0.00770 0.95996 D25 1.07012 -0.00016 0.00000 -0.00908 -0.00904 1.06108 D26 -3.12597 -0.00022 0.00000 -0.00878 -0.00874 -3.13471 D27 -1.02700 -0.00020 0.00000 -0.00871 -0.00867 -1.03567 Item Value Threshold Converged? Maximum Force 0.002175 0.000450 NO RMS Force 0.000592 0.000300 NO Maximum Displacement 0.104915 0.001800 NO RMS Displacement 0.024848 0.001200 NO Predicted change in Energy=-2.670220D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087148 -1.182390 0.210003 2 6 0 0.150120 0.031100 1.113951 3 6 0 1.544196 0.122682 1.783417 4 35 0 2.767120 -1.439814 1.570579 5 6 0 -0.943128 0.117174 2.188980 6 1 0 -1.068020 -1.096478 -0.263609 7 1 0 0.663494 -1.258092 -0.577521 8 1 0 -0.066169 -2.112687 0.780365 9 1 0 -1.935808 0.141037 1.733549 10 1 0 -0.900114 -0.750950 2.853337 11 1 0 -0.836359 1.015929 2.801722 12 1 0 0.067988 0.922927 0.483154 13 1 0 1.470590 0.235143 2.860921 14 1 0 2.131348 0.943326 1.383266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531658 0.000000 3 C 2.615364 1.549200 0.000000 4 Br 3.172425 3.036575 1.995554 0.000000 5 C 2.517523 1.535672 2.520177 4.070942 0.000000 6 H 1.092610 2.157074 3.535582 4.265023 2.739296 7 H 1.090591 2.187841 2.873361 3.012076 3.482258 8 H 1.091424 2.180340 2.931938 3.017403 2.779484 9 H 2.736822 2.178780 3.480410 4.964190 1.092428 10 H 2.798977 2.177167 2.807599 3.945707 1.094011 11 H 3.480077 2.188973 2.738956 4.531164 1.092984 12 H 2.128624 1.095448 2.123739 3.748380 2.140429 13 H 3.385752 2.199358 1.085854 2.480212 2.508278 14 H 3.288912 2.197715 1.085507 2.473591 3.283916 6 7 8 9 10 6 H 0.000000 7 H 1.767144 0.000000 8 H 1.768125 1.762553 0.000000 9 H 2.504624 3.748997 3.079510 0.000000 10 H 3.140531 3.804320 2.616679 1.766983 0.000000 11 H 3.729905 4.340509 3.803593 1.764998 1.768782 12 H 2.434372 2.497299 3.053078 2.487979 3.058897 13 H 4.240335 3.834585 3.493228 3.589341 2.567620 14 H 4.136296 3.293254 3.812058 4.160303 3.771132 11 12 13 14 11 H 0.000000 12 H 2.490432 0.000000 13 H 2.436215 2.845016 0.000000 14 H 3.290072 2.251238 1.766802 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6153437 1.4822435 1.3250729 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 329.3310979481 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.91D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.011416 -0.000060 -0.004577 Rot= 0.999995 -0.000206 -0.002705 -0.001609 Ang= -0.36 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04123418 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000455268 0.000683470 -0.000993850 2 6 -0.000870586 -0.001333764 0.001921232 3 6 0.000828438 0.000921340 -0.001779240 4 35 -0.000397650 -0.000343963 0.000857305 5 6 0.000037175 0.000000200 0.000048945 6 1 -0.000019149 0.000021682 -0.000011208 7 1 -0.000039293 0.000013258 -0.000004394 8 1 0.000021740 0.000011155 0.000011057 9 1 -0.000000959 0.000008147 -0.000011144 10 1 -0.000021622 0.000019860 -0.000005093 11 1 0.000005675 -0.000011966 0.000019671 12 1 0.000044811 -0.000004326 -0.000039864 13 1 -0.000057780 -0.000030194 -0.000030717 14 1 0.000013933 0.000045102 0.000017299 ------------------------------------------------------------------- Cartesian Forces: Max 0.001921232 RMS 0.000569515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001265839 RMS 0.000260977 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 99 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.63D-04 DEPred=-2.67D-04 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 1.0163D+00 5.3063D-01 Trust test= 9.87D-01 RLast= 1.77D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00267 0.00341 0.01348 0.03800 0.04155 Eigenvalues --- 0.04366 0.04479 0.04615 0.04624 0.04705 Eigenvalues --- 0.04835 0.10766 0.12046 0.12391 0.12498 Eigenvalues --- 0.13160 0.13755 0.14587 0.14954 0.16962 Eigenvalues --- 0.18021 0.18210 0.24337 0.28224 0.29181 Eigenvalues --- 0.31850 0.33090 0.33329 0.33479 0.33927 Eigenvalues --- 0.34001 0.34158 0.34234 0.34714 0.35065 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.05748851D-07 EMin= 2.67149636D-03 Quartic linear search produced a step of 0.02137. Iteration 1 RMS(Cart)= 0.00191946 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000180 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89441 -0.00005 0.00000 -0.00029 -0.00028 2.89413 R2 2.06473 0.00002 -0.00000 0.00008 0.00008 2.06481 R3 2.06092 -0.00003 -0.00001 -0.00005 -0.00006 2.06086 R4 2.06249 -0.00000 0.00001 -0.00002 -0.00001 2.06249 R5 2.92756 -0.00002 0.00004 -0.00001 0.00003 2.92760 R6 2.90200 0.00002 -0.00001 0.00005 0.00005 2.90205 R7 2.07010 0.00002 -0.00001 0.00008 0.00007 2.07017 R8 3.77105 -0.00006 0.00000 -0.00066 -0.00066 3.77039 R9 2.05197 -0.00003 0.00000 -0.00008 -0.00008 2.05189 R10 2.05131 0.00004 -0.00001 0.00010 0.00010 2.05141 R11 2.06439 0.00000 -0.00000 0.00002 0.00002 2.06441 R12 2.06738 -0.00002 0.00000 -0.00005 -0.00005 2.06733 R13 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 A1 1.90985 -0.00003 -0.00001 -0.00020 -0.00021 1.90964 A2 1.95470 0.00002 -0.00002 0.00004 0.00002 1.95472 A3 1.94326 -0.00002 0.00003 0.00001 0.00004 1.94330 A4 1.88635 -0.00001 0.00001 -0.00020 -0.00019 1.88617 A5 1.88683 0.00003 -0.00002 0.00021 0.00020 1.88703 A6 1.88070 0.00001 -0.00000 0.00015 0.00014 1.88084 A7 2.02781 -0.00002 -0.00011 0.00075 0.00064 2.02845 A8 1.92546 0.00048 0.00056 -0.00011 0.00044 1.92590 A9 1.86873 -0.00039 -0.00044 -0.00006 -0.00050 1.86823 A10 1.91218 -0.00012 -0.00007 -0.00032 -0.00040 1.91179 A11 1.84230 -0.00002 0.00006 -0.00044 -0.00038 1.84192 A12 1.87979 0.00005 -0.00002 0.00015 0.00013 1.87992 A13 2.04776 0.00008 0.00003 0.00027 0.00029 2.04805 A14 1.95405 -0.00036 -0.00029 -0.00075 -0.00104 1.95300 A15 1.95210 0.00028 0.00030 0.00011 0.00040 1.95250 A16 1.80130 -0.00043 -0.00054 0.00038 -0.00016 1.80114 A17 1.79379 0.00041 0.00054 0.00006 0.00059 1.79437 A18 1.90092 0.00003 -0.00001 0.00000 -0.00000 1.90092 A19 1.93508 -0.00002 -0.00001 -0.00008 -0.00009 1.93499 A20 1.93119 0.00003 -0.00000 0.00022 0.00022 1.93141 A21 1.94873 0.00001 0.00000 0.00001 0.00001 1.94874 A22 1.88203 -0.00001 0.00001 -0.00003 -0.00002 1.88201 A23 1.88023 0.00000 -0.00000 0.00003 0.00002 1.88026 A24 1.88413 -0.00002 0.00000 -0.00015 -0.00015 1.88397 D1 -3.06409 0.00018 0.00003 -0.00287 -0.00284 -3.06692 D2 1.02965 -0.00005 -0.00025 -0.00294 -0.00319 1.02646 D3 -1.01121 -0.00014 -0.00029 -0.00302 -0.00330 -1.01451 D4 -0.97272 0.00017 0.00004 -0.00324 -0.00320 -0.97592 D5 3.12102 -0.00007 -0.00025 -0.00330 -0.00356 3.11746 D6 1.08016 -0.00015 -0.00029 -0.00338 -0.00367 1.07649 D7 1.13436 0.00018 0.00004 -0.00302 -0.00298 1.13138 D8 -1.05509 -0.00006 -0.00025 -0.00308 -0.00333 -1.05842 D9 -3.09595 -0.00014 -0.00028 -0.00316 -0.00344 -3.09939 D10 -0.12567 -0.00127 0.00000 0.00000 0.00000 -0.12567 D11 -2.20356 -0.00045 0.00096 -0.00011 0.00085 -2.20270 D12 1.94052 -0.00043 0.00097 0.00036 0.00133 1.94184 D13 2.07050 -0.00073 0.00061 0.00016 0.00077 2.07127 D14 -0.00739 0.00009 0.00157 0.00005 0.00162 -0.00576 D15 -2.14650 0.00011 0.00158 0.00052 0.00210 -2.14440 D16 -2.19307 -0.00074 0.00059 -0.00005 0.00054 -2.19253 D17 2.01223 0.00008 0.00155 -0.00016 0.00139 2.01361 D18 -0.12689 0.00010 0.00155 0.00030 0.00186 -0.12503 D19 -0.97291 0.00013 0.00004 -0.00266 -0.00262 -0.97553 D20 1.11449 0.00013 0.00005 -0.00261 -0.00256 1.11194 D21 -3.06966 0.00013 0.00005 -0.00265 -0.00260 -3.07225 D22 3.05671 -0.00011 -0.00017 -0.00331 -0.00349 3.05322 D23 -1.13908 -0.00011 -0.00017 -0.00326 -0.00342 -1.14250 D24 0.95996 -0.00011 -0.00016 -0.00330 -0.00346 0.95650 D25 1.06108 -0.00005 -0.00019 -0.00271 -0.00290 1.05817 D26 -3.13471 -0.00005 -0.00019 -0.00266 -0.00284 -3.13755 D27 -1.03567 -0.00005 -0.00019 -0.00270 -0.00288 -1.03855 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.006511 0.001800 NO RMS Displacement 0.001919 0.001200 NO Predicted change in Energy=-5.609070D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087202 -1.182989 0.209930 2 6 0 0.150267 0.030416 1.113685 3 6 0 1.544166 0.122731 1.783456 4 35 0 2.767932 -1.438805 1.571696 5 6 0 -0.942877 0.117536 2.188771 6 1 0 -1.069386 -1.098232 -0.261257 7 1 0 0.661465 -1.257034 -0.579586 8 1 0 -0.063300 -2.113494 0.779830 9 1 0 -1.935426 0.144482 1.733201 10 1 0 -0.902167 -0.751545 2.851977 11 1 0 -0.834004 1.015120 2.802857 12 1 0 0.068542 0.921899 0.482282 13 1 0 1.469152 0.234586 2.860885 14 1 0 2.130946 0.944236 1.384389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531508 0.000000 3 C 2.615769 1.549217 0.000000 4 Br 3.173585 3.036538 1.995204 0.000000 5 C 2.517808 1.535697 2.519860 4.071005 0.000000 6 H 1.092651 2.156818 3.535853 4.266230 2.738016 7 H 1.090559 2.187696 2.875218 3.016332 3.482406 8 H 1.091420 2.180234 2.931197 3.016311 2.781414 9 H 2.738333 2.178744 3.480023 4.965326 1.092439 10 H 2.798343 2.177324 2.809028 3.947287 1.093984 11 H 3.480325 2.189002 2.737011 4.528957 1.092983 12 H 2.128141 1.095486 2.123485 3.747860 2.140578 13 H 3.385161 2.198602 1.085814 2.479733 2.506655 14 H 3.290078 2.198053 1.085558 2.473807 3.283116 6 7 8 9 10 6 H 0.000000 7 H 1.767031 0.000000 8 H 1.768284 1.762618 0.000000 9 H 2.504441 3.749276 3.084190 0.000000 10 H 3.136938 3.804745 2.617708 1.766960 0.000000 11 H 3.729672 4.340510 3.804582 1.765022 1.768662 12 H 2.434884 2.495370 3.052790 2.486979 3.059109 13 H 4.238909 3.835900 3.491802 3.587609 2.568207 14 H 4.137868 3.295779 3.811813 4.158924 3.772169 11 12 13 14 11 H 0.000000 12 H 2.491655 0.000000 13 H 2.432515 2.844619 0.000000 14 H 3.287553 2.251178 1.766809 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6147568 1.4820718 1.3248079 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 329.3221355654 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.92D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000791 -0.000893 -0.000004 Rot= 1.000000 0.000162 0.000084 -0.000150 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04123470 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000422068 0.000628144 -0.000951966 2 6 -0.000813138 -0.001144159 0.001864720 3 6 0.000754447 0.000905983 -0.001687007 4 35 -0.000364086 -0.000391882 0.000793043 5 6 -0.000002186 -0.000001980 -0.000005948 6 1 0.000002863 0.000000833 -0.000002781 7 1 0.000007700 -0.000000384 -0.000001874 8 1 0.000000768 0.000001061 -0.000005616 9 1 -0.000001627 -0.000000499 -0.000000424 10 1 0.000000369 -0.000002022 -0.000000729 11 1 -0.000002875 -0.000000311 -0.000001845 12 1 0.000000830 0.000007086 0.000000673 13 1 0.000003465 -0.000004406 0.000000536 14 1 -0.000008597 0.000002536 -0.000000781 ------------------------------------------------------------------- Cartesian Forces: Max 0.001864720 RMS 0.000536252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001195296 RMS 0.000244315 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 99 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.21D-07 DEPred=-5.61D-07 R= 9.29D-01 Trust test= 9.29D-01 RLast= 1.41D-02 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00274 0.00346 0.01303 0.03802 0.04162 Eigenvalues --- 0.04364 0.04480 0.04616 0.04623 0.04705 Eigenvalues --- 0.04821 0.10722 0.12046 0.12476 0.12591 Eigenvalues --- 0.13193 0.13828 0.14626 0.14941 0.16990 Eigenvalues --- 0.18016 0.18265 0.24765 0.28232 0.29229 Eigenvalues --- 0.32100 0.33094 0.33346 0.33476 0.33932 Eigenvalues --- 0.34111 0.34157 0.34273 0.34791 0.35038 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.17879368D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93252 0.06748 Iteration 1 RMS(Cart)= 0.00017318 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89413 0.00000 0.00002 -0.00001 0.00001 2.89414 R2 2.06481 -0.00000 -0.00001 0.00001 0.00000 2.06481 R3 2.06086 0.00001 0.00000 0.00001 0.00001 2.06087 R4 2.06249 -0.00000 0.00000 -0.00001 -0.00001 2.06247 R5 2.92760 -0.00001 -0.00000 -0.00002 -0.00002 2.92758 R6 2.90205 -0.00000 -0.00000 -0.00002 -0.00002 2.90203 R7 2.07017 0.00001 -0.00000 0.00002 0.00002 2.07019 R8 3.77039 0.00000 0.00004 -0.00002 0.00002 3.77041 R9 2.05189 -0.00000 0.00001 -0.00001 -0.00001 2.05189 R10 2.05141 -0.00000 -0.00001 -0.00000 -0.00001 2.05140 R11 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R12 2.06733 0.00000 0.00000 -0.00000 0.00000 2.06733 R13 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 A1 1.90964 0.00000 0.00001 -0.00001 0.00000 1.90964 A2 1.95472 -0.00000 -0.00000 -0.00002 -0.00002 1.95470 A3 1.94330 0.00001 -0.00000 0.00004 0.00004 1.94334 A4 1.88617 0.00000 0.00001 -0.00002 -0.00001 1.88616 A5 1.88703 -0.00000 -0.00001 0.00002 0.00001 1.88704 A6 1.88084 -0.00000 -0.00001 -0.00001 -0.00002 1.88082 A7 2.02845 -0.00014 -0.00004 -0.00001 -0.00005 2.02840 A8 1.92590 0.00045 -0.00003 0.00003 -0.00000 1.92590 A9 1.86823 -0.00033 0.00003 -0.00002 0.00002 1.86825 A10 1.91179 -0.00000 0.00003 0.00005 0.00008 1.91186 A11 1.84192 -0.00000 0.00003 -0.00005 -0.00002 1.84189 A12 1.87992 0.00000 -0.00001 -0.00001 -0.00002 1.87991 A13 2.04805 -0.00003 -0.00002 -0.00008 -0.00010 2.04795 A14 1.95300 -0.00024 0.00007 -0.00001 0.00007 1.95307 A15 1.95250 0.00024 -0.00003 -0.00002 -0.00004 1.95246 A16 1.80114 -0.00041 0.00001 -0.00006 -0.00005 1.80110 A17 1.79437 0.00043 -0.00004 0.00013 0.00009 1.79446 A18 1.90092 0.00000 0.00000 0.00004 0.00004 1.90096 A19 1.93499 0.00000 0.00001 -0.00000 0.00000 1.93499 A20 1.93141 -0.00000 -0.00001 0.00001 -0.00000 1.93140 A21 1.94874 -0.00000 -0.00000 0.00000 0.00000 1.94874 A22 1.88201 0.00000 0.00000 0.00000 0.00000 1.88201 A23 1.88026 -0.00000 -0.00000 -0.00001 -0.00001 1.88024 A24 1.88397 0.00000 0.00001 -0.00000 0.00001 1.88398 D1 -3.06692 0.00020 0.00019 0.00021 0.00040 -3.06652 D2 1.02646 -0.00007 0.00022 0.00013 0.00034 1.02680 D3 -1.01451 -0.00013 0.00022 0.00013 0.00035 -1.01416 D4 -0.97592 0.00020 0.00022 0.00017 0.00038 -0.97554 D5 3.11746 -0.00007 0.00024 0.00009 0.00033 3.11778 D6 1.07649 -0.00013 0.00025 0.00009 0.00034 1.07683 D7 1.13138 0.00020 0.00020 0.00017 0.00037 1.13175 D8 -1.05842 -0.00007 0.00022 0.00009 0.00031 -1.05811 D9 -3.09939 -0.00013 0.00023 0.00009 0.00032 -3.09907 D10 -0.12567 -0.00120 -0.00000 0.00000 0.00000 -0.12567 D11 -2.20270 -0.00043 -0.00006 0.00014 0.00008 -2.20262 D12 1.94184 -0.00044 -0.00009 0.00010 0.00001 1.94185 D13 2.07127 -0.00069 -0.00005 0.00007 0.00002 2.07129 D14 -0.00576 0.00007 -0.00011 0.00021 0.00010 -0.00567 D15 -2.14440 0.00006 -0.00014 0.00017 0.00003 -2.14437 D16 -2.19253 -0.00069 -0.00004 0.00006 0.00002 -2.19251 D17 2.01361 0.00007 -0.00009 0.00020 0.00011 2.01372 D18 -0.12503 0.00006 -0.00013 0.00016 0.00004 -0.12499 D19 -0.97553 0.00010 0.00018 -0.00006 0.00011 -0.97541 D20 1.11194 0.00010 0.00017 -0.00005 0.00012 1.11205 D21 -3.07225 0.00010 0.00018 -0.00004 0.00013 -3.07212 D22 3.05322 -0.00005 0.00024 -0.00011 0.00013 3.05335 D23 -1.14250 -0.00005 0.00023 -0.00010 0.00013 -1.14237 D24 0.95650 -0.00005 0.00023 -0.00009 0.00014 0.95664 D25 1.05817 -0.00005 0.00020 -0.00007 0.00013 1.05830 D26 -3.13755 -0.00005 0.00019 -0.00006 0.00013 -3.13742 D27 -1.03855 -0.00005 0.00019 -0.00005 0.00014 -1.03841 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000518 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-6.123140D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5315 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0906 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0914 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5492 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5357 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0955 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9952 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0858 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0856 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0924 -DE/DX = 0.0 ! ! R12 R(5,10) 1.094 -DE/DX = 0.0 ! ! R13 R(5,11) 1.093 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4142 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.9971 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.3432 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.0693 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.119 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.7644 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.2215 -DE/DX = -0.0001 ! ! A8 A(1,2,5) 110.346 -DE/DX = 0.0005 ! ! A9 A(1,2,12) 107.0416 -DE/DX = -0.0003 ! ! A10 A(3,2,5) 109.5373 -DE/DX = 0.0 ! ! A11 A(3,2,12) 105.5341 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.7116 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.3446 -DE/DX = 0.0 ! ! A14 A(2,3,13) 111.8989 -DE/DX = -0.0002 ! ! A15 A(2,3,14) 111.8701 -DE/DX = 0.0002 ! ! A16 A(4,3,13) 103.1978 -DE/DX = -0.0004 ! ! A17 A(4,3,14) 102.81 -DE/DX = 0.0004 ! ! A18 A(13,3,14) 108.9148 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.8666 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.6614 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.6545 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.8313 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.7309 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9437 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -175.7219 -DE/DX = 0.0002 ! ! D2 D(6,1,2,5) 58.8116 -DE/DX = -0.0001 ! ! D3 D(6,1,2,12) -58.1272 -DE/DX = -0.0001 ! ! D4 D(7,1,2,3) -55.9162 -DE/DX = 0.0002 ! ! D5 D(7,1,2,5) 178.6172 -DE/DX = -0.0001 ! ! D6 D(7,1,2,12) 61.6784 -DE/DX = -0.0001 ! ! D7 D(8,1,2,3) 64.8235 -DE/DX = 0.0002 ! ! D8 D(8,1,2,5) -60.6431 -DE/DX = -0.0001 ! ! D9 D(8,1,2,12) -177.5819 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) -7.2001 -DE/DX = -0.0012 ! ! D11 D(1,2,3,13) -126.2056 -DE/DX = -0.0004 ! ! D12 D(1,2,3,14) 111.2594 -DE/DX = -0.0004 ! ! D13 D(5,2,3,4) 118.6752 -DE/DX = -0.0007 ! ! D14 D(5,2,3,13) -0.3303 -DE/DX = 0.0001 ! ! D15 D(5,2,3,14) -122.8653 -DE/DX = 0.0001 ! ! D16 D(12,2,3,4) -125.6229 -DE/DX = -0.0007 ! ! D17 D(12,2,3,13) 115.3715 -DE/DX = 0.0001 ! ! D18 D(12,2,3,14) -7.1634 -DE/DX = 0.0001 ! ! D19 D(1,2,5,9) -55.8936 -DE/DX = 0.0001 ! ! D20 D(1,2,5,10) 63.7092 -DE/DX = 0.0001 ! ! D21 D(1,2,5,11) -176.0271 -DE/DX = 0.0001 ! ! D22 D(3,2,5,9) 174.9367 -DE/DX = -0.0001 ! ! D23 D(3,2,5,10) -65.4605 -DE/DX = -0.0001 ! ! D24 D(3,2,5,11) 54.8032 -DE/DX = -0.0001 ! ! D25 D(12,2,5,9) 60.6288 -DE/DX = 0.0 ! ! D26 D(12,2,5,10) -179.7684 -DE/DX = 0.0 ! ! D27 D(12,2,5,11) -59.5047 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00757534 RMS(Int)= 0.00621316 Iteration 2 RMS(Cart)= 0.00008259 RMS(Int)= 0.00621299 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00621299 Iteration 1 RMS(Cart)= 0.00473851 RMS(Int)= 0.00388723 Iteration 2 RMS(Cart)= 0.00296440 RMS(Int)= 0.00431841 Iteration 3 RMS(Cart)= 0.00185440 RMS(Int)= 0.00494589 Iteration 4 RMS(Cart)= 0.00115998 RMS(Int)= 0.00543205 Iteration 5 RMS(Cart)= 0.00072558 RMS(Int)= 0.00576321 Iteration 6 RMS(Cart)= 0.00045385 RMS(Int)= 0.00597907 Iteration 7 RMS(Cart)= 0.00028388 RMS(Int)= 0.00611712 Iteration 8 RMS(Cart)= 0.00017756 RMS(Int)= 0.00620457 Iteration 9 RMS(Cart)= 0.00011106 RMS(Int)= 0.00625968 Iteration 10 RMS(Cart)= 0.00006947 RMS(Int)= 0.00629431 Iteration 11 RMS(Cart)= 0.00004345 RMS(Int)= 0.00631603 Iteration 12 RMS(Cart)= 0.00002718 RMS(Int)= 0.00632963 Iteration 13 RMS(Cart)= 0.00001700 RMS(Int)= 0.00633815 Iteration 14 RMS(Cart)= 0.00001063 RMS(Int)= 0.00634349 Iteration 15 RMS(Cart)= 0.00000665 RMS(Int)= 0.00634682 Iteration 16 RMS(Cart)= 0.00000416 RMS(Int)= 0.00634891 Iteration 17 RMS(Cart)= 0.00000260 RMS(Int)= 0.00635022 Iteration 18 RMS(Cart)= 0.00000163 RMS(Int)= 0.00635103 Iteration 19 RMS(Cart)= 0.00000102 RMS(Int)= 0.00635154 Iteration 20 RMS(Cart)= 0.00000064 RMS(Int)= 0.00635186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094418 -1.185178 0.222099 2 6 0 0.158940 0.035361 1.111860 3 6 0 1.546606 0.119337 1.795525 4 35 0 2.793959 -1.415120 1.529415 5 6 0 -0.945143 0.115499 2.176256 6 1 0 -1.075625 -1.093231 -0.249780 7 1 0 0.652941 -1.277818 -0.566722 8 1 0 -0.082201 -2.109365 0.802564 9 1 0 -1.933006 0.145033 1.710755 10 1 0 -0.910928 -0.757691 2.834420 11 1 0 -0.842832 1.009274 2.796996 12 1 0 0.084914 0.932246 0.487168 13 1 0 1.475671 0.226114 2.873744 14 1 0 2.129230 0.944445 1.397813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531529 0.000000 3 C 2.621142 1.549215 0.000000 4 Br 3.178784 3.036705 1.995310 0.000000 5 C 2.496842 1.535695 2.520671 4.091709 0.000000 6 H 1.092653 2.156834 3.539730 4.271162 2.713614 7 H 1.090580 2.187719 2.886328 2.999433 3.466861 8 H 1.091426 2.180290 2.933615 3.046733 2.753492 9 H 2.714031 2.178747 3.480739 4.981080 1.092445 10 H 2.770136 2.177329 2.808550 3.982642 1.093989 11 H 3.464944 2.189004 2.739406 4.550901 1.092987 12 H 2.141473 1.095501 2.123479 3.733006 2.140353 13 H 3.389417 2.207805 1.085813 2.497750 2.521719 14 H 3.295787 2.188664 1.085555 2.454941 3.277941 6 7 8 9 10 6 H 0.000000 7 H 1.767049 0.000000 8 H 1.768290 1.762625 0.000000 9 H 2.472265 3.728072 3.054931 0.000000 10 H 3.106767 3.779416 2.577257 1.766969 0.000000 11 H 3.709119 4.333904 3.779184 1.765025 1.768673 12 H 2.447959 2.513508 3.062483 2.487744 3.058951 13 H 4.243369 3.843891 3.488727 3.602527 2.581719 14 H 4.139781 3.313198 3.817134 4.151958 3.768776 11 12 13 14 11 H 0.000000 12 H 2.490372 0.000000 13 H 2.448406 2.851065 0.000000 14 H 3.285586 2.238002 1.766780 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7111513 1.4734461 1.3164093 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 329.1196652543 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.78D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.014983 0.010925 -0.004102 Rot= 0.999977 -0.002297 -0.004826 -0.004204 Ang= -0.78 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) = -2732.04083632 A.U. after 9 cycles NFock= 9 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002466275 0.001470163 -0.003028164 2 6 -0.003339904 -0.003236343 0.004575391 3 6 0.002390493 0.002454486 -0.005511585 4 35 -0.000952172 -0.001118576 0.001967037 5 6 0.000239570 0.001926709 0.001385130 6 1 0.000100520 0.000055124 0.000068339 7 1 -0.000135049 -0.000308647 -0.000196889 8 1 0.000124799 0.000179624 0.000204277 9 1 0.000103544 0.000078239 0.000003269 10 1 0.000087530 0.000058720 -0.000076218 11 1 -0.000246633 0.000060416 0.000309400 12 1 -0.000132932 -0.001103546 -0.000939696 13 1 -0.000186762 -0.001554702 0.000056310 14 1 -0.000519279 0.001038332 0.001183399 ------------------------------------------------------------------- Cartesian Forces: Max 0.005511585 RMS 0.001701428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003557039 RMS 0.000937628 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 100 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00274 0.00346 0.01300 0.03809 0.04162 Eigenvalues --- 0.04364 0.04478 0.04615 0.04624 0.04705 Eigenvalues --- 0.04818 0.10736 0.12045 0.12480 0.12592 Eigenvalues --- 0.13201 0.13829 0.14618 0.14945 0.16981 Eigenvalues --- 0.18018 0.18255 0.24780 0.28226 0.29226 Eigenvalues --- 0.32093 0.33092 0.33346 0.33477 0.33932 Eigenvalues --- 0.34111 0.34158 0.34272 0.34794 0.35043 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.25013573D-04 EMin= 2.74363683D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02517284 RMS(Int)= 0.00051860 Iteration 2 RMS(Cart)= 0.00053443 RMS(Int)= 0.00008408 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00008408 Iteration 1 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89417 0.00018 0.00000 -0.00022 -0.00022 2.89395 R2 2.06482 -0.00011 0.00000 0.00008 0.00008 2.06490 R3 2.06090 0.00007 0.00000 -0.00042 -0.00042 2.06048 R4 2.06250 -0.00004 0.00000 0.00032 0.00032 2.06282 R5 2.92759 -0.00032 0.00000 0.00116 0.00116 2.92876 R6 2.90204 0.00110 0.00000 -0.00029 -0.00029 2.90175 R7 2.07020 -0.00036 0.00000 -0.00002 -0.00002 2.07017 R8 3.77059 0.00000 0.00000 -0.00100 -0.00100 3.76959 R9 2.05189 -0.00009 0.00000 0.00001 0.00001 2.05190 R10 2.05140 0.00008 0.00000 -0.00017 -0.00017 2.05123 R11 2.06442 -0.00009 0.00000 0.00001 0.00001 2.06443 R12 2.06734 -0.00009 0.00000 0.00002 0.00002 2.06736 R13 2.06545 0.00020 0.00000 0.00006 0.00006 2.06551 A1 1.90963 -0.00012 0.00000 -0.00047 -0.00047 1.90916 A2 1.95470 0.00066 0.00000 -0.00096 -0.00096 1.95374 A3 1.94335 -0.00052 0.00000 0.00157 0.00157 1.94492 A4 1.88617 -0.00018 0.00000 0.00022 0.00022 1.88638 A5 1.88703 0.00022 0.00000 -0.00029 -0.00029 1.88675 A6 1.88082 -0.00007 0.00000 -0.00008 -0.00008 1.88074 A7 2.03505 -0.00140 0.00000 -0.00492 -0.00506 2.02999 A8 1.90215 0.00355 0.00000 0.02625 0.02630 1.92845 A9 1.88598 -0.00149 0.00000 -0.02058 -0.02061 1.86537 A10 1.91270 -0.00143 0.00000 -0.00351 -0.00357 1.90914 A11 1.84190 0.00109 0.00000 0.00208 0.00196 1.84386 A12 1.87961 -0.00041 0.00000 -0.00056 -0.00042 1.87919 A13 2.04813 -0.00012 0.00000 0.00040 0.00010 2.04823 A14 1.96603 -0.00116 0.00000 -0.01414 -0.01426 1.95177 A15 1.93935 0.00109 0.00000 0.01397 0.01386 1.95321 A16 1.82234 -0.00120 0.00000 -0.02488 -0.02516 1.79718 A17 1.77230 0.00151 0.00000 0.02657 0.02631 1.79861 A18 1.90088 0.00003 0.00000 0.00009 0.00018 1.90106 A19 1.93499 -0.00012 0.00000 -0.00048 -0.00048 1.93451 A20 1.93141 -0.00020 0.00000 0.00018 0.00018 1.93159 A21 1.94874 0.00053 0.00000 0.00026 0.00026 1.94900 A22 1.88201 0.00011 0.00000 0.00045 0.00045 1.88246 A23 1.88025 -0.00018 0.00000 -0.00030 -0.00030 1.87995 A24 1.88398 -0.00015 0.00000 -0.00011 -0.00011 1.88387 D1 -3.07690 0.00010 0.00000 0.00208 0.00204 -3.07486 D2 1.03042 0.00011 0.00000 -0.01164 -0.01171 1.01871 D3 -1.00741 -0.00050 0.00000 -0.01380 -0.01369 -1.02110 D4 -0.98591 0.00022 0.00000 0.00142 0.00139 -0.98453 D5 3.12141 0.00022 0.00000 -0.01229 -0.01237 3.10904 D6 1.08358 -0.00039 0.00000 -0.01445 -0.01435 1.06923 D7 1.12138 0.00023 0.00000 0.00176 0.00172 1.12311 D8 -1.05448 0.00023 0.00000 -0.01196 -0.01203 -1.06651 D9 -3.09231 -0.00038 0.00000 -0.01412 -0.01401 -3.10632 D10 -0.06284 -0.00356 0.00000 0.00000 0.00001 -0.06283 D11 -2.17979 -0.00081 0.00000 0.04623 0.04614 -2.13365 D12 1.96501 -0.00081 0.00000 0.04599 0.04609 2.01110 D13 2.10766 -0.00103 0.00000 0.02891 0.02887 2.13653 D14 -0.00930 0.00172 0.00000 0.07513 0.07500 0.06570 D15 -2.14768 0.00172 0.00000 0.07490 0.07495 -2.07273 D16 -2.15609 -0.00162 0.00000 0.02767 0.02770 -2.12838 D17 2.01014 0.00113 0.00000 0.07389 0.07383 2.08397 D18 -0.12824 0.00113 0.00000 0.07366 0.07378 -0.05446 D19 -0.98095 -0.00003 0.00000 -0.00044 -0.00044 -0.98139 D20 1.10651 -0.00010 0.00000 -0.00007 -0.00007 1.10644 D21 -3.07767 -0.00007 0.00000 0.00009 0.00010 -3.07757 D22 3.05625 0.00021 0.00000 -0.01077 -0.01081 3.04544 D23 -1.13947 0.00015 0.00000 -0.01040 -0.01044 -1.14991 D24 0.95954 0.00017 0.00000 -0.01024 -0.01028 0.94926 D25 1.06093 -0.00012 0.00000 -0.01112 -0.01108 1.04985 D26 -3.13479 -0.00019 0.00000 -0.01075 -0.01071 3.13768 D27 -1.03578 -0.00016 0.00000 -0.01059 -0.01055 -1.04633 Item Value Threshold Converged? Maximum Force 0.002208 0.000450 NO RMS Force 0.000597 0.000300 NO Maximum Displacement 0.105780 0.001800 NO RMS Displacement 0.025182 0.001200 NO Predicted change in Energy=-2.710936D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088523 -1.194213 0.217991 2 6 0 0.151945 0.025527 1.112210 3 6 0 1.542942 0.117219 1.789479 4 35 0 2.801654 -1.404451 1.507837 5 6 0 -0.944035 0.131899 2.182443 6 1 0 -1.071303 -1.111045 -0.252343 7 1 0 0.658960 -1.274081 -0.571801 8 1 0 -0.065271 -2.121531 0.793427 9 1 0 -1.934265 0.167719 1.722434 10 1 0 -0.915956 -0.733356 2.851304 11 1 0 -0.827486 1.032049 2.791405 12 1 0 0.076950 0.910157 0.470414 13 1 0 1.462687 0.170138 2.871034 14 1 0 2.109810 0.972876 1.436281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531410 0.000000 3 C 2.617462 1.549831 0.000000 4 Br 3.171912 3.036827 1.994782 0.000000 5 C 2.519830 1.535541 2.517875 4.104345 0.000000 6 H 1.092697 2.156418 3.537223 4.264284 2.736657 7 H 1.090358 2.186764 2.879719 2.988817 3.483135 8 H 1.091598 2.181437 2.930950 3.040369 2.789182 9 H 2.743167 2.178271 3.478220 4.994667 1.092450 10 H 2.798459 2.177330 2.810183 4.009476 1.093997 11 H 3.482063 2.189079 2.731246 4.555737 1.093018 12 H 2.125904 1.095488 2.125516 3.722588 2.139892 13 H 3.362490 2.198277 1.085819 2.475978 2.503584 14 H 3.318610 2.199029 1.085467 2.476985 3.254223 6 7 8 9 10 6 H 0.000000 7 H 1.767043 0.000000 8 H 1.768281 1.762535 0.000000 9 H 2.505930 3.750615 3.097879 0.000000 10 H 3.130401 3.806624 2.624034 1.767268 0.000000 11 H 3.730510 4.340381 3.810244 1.764859 1.768635 12 H 2.434362 2.489144 3.052162 2.482691 3.058698 13 H 4.221140 3.819013 3.450051 3.585885 2.544530 14 H 4.160969 3.344574 3.836612 4.133365 3.750837 11 12 13 14 11 H 0.000000 12 H 2.493965 0.000000 13 H 2.448291 2.868950 0.000000 14 H 3.235363 2.251522 1.766826 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7127534 1.4729226 1.3124760 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 329.0514397987 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.85D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.013629 0.000598 -0.004732 Rot= 0.999995 -0.000146 -0.002778 -0.001705 Ang= -0.37 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04110223 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000187673 0.000277601 -0.000468487 2 6 -0.000263561 -0.000368981 0.000676634 3 6 0.000148633 0.000245207 -0.000698590 4 35 -0.000012542 -0.000160029 0.000293968 5 6 -0.000004342 0.000072651 0.000027607 6 1 -0.000002604 -0.000024470 0.000032567 7 1 -0.000032256 0.000008440 0.000015704 8 1 -0.000004915 -0.000024271 0.000031474 9 1 0.000011384 -0.000004733 -0.000000406 10 1 0.000002943 -0.000003973 -0.000004731 11 1 0.000006648 0.000000718 0.000010151 12 1 -0.000016392 -0.000051508 -0.000001383 13 1 -0.000037477 0.000021648 0.000046800 14 1 0.000016806 0.000011700 0.000038693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698590 RMS 0.000201043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000425952 RMS 0.000097375 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 100 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.66D-04 DEPred=-2.71D-04 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 1.0163D+00 5.4161D-01 Trust test= 9.81D-01 RLast= 1.81D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00274 0.00346 0.01345 0.03800 0.04165 Eigenvalues --- 0.04363 0.04478 0.04616 0.04623 0.04705 Eigenvalues --- 0.04822 0.10718 0.12045 0.12445 0.12564 Eigenvalues --- 0.13184 0.13822 0.14622 0.14938 0.16973 Eigenvalues --- 0.17923 0.18273 0.24694 0.28232 0.29242 Eigenvalues --- 0.32137 0.33097 0.33347 0.33475 0.33932 Eigenvalues --- 0.34119 0.34156 0.34282 0.34805 0.35044 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.15394064D-07 EMin= 2.74344391D-03 Quartic linear search produced a step of 0.01534. Iteration 1 RMS(Cart)= 0.00147869 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89395 0.00001 -0.00000 0.00001 0.00001 2.89395 R2 2.06490 -0.00001 0.00000 -0.00004 -0.00004 2.06486 R3 2.06048 -0.00003 -0.00001 -0.00009 -0.00010 2.06038 R4 2.06282 0.00004 0.00000 0.00012 0.00013 2.06295 R5 2.92876 -0.00003 0.00002 -0.00028 -0.00026 2.92850 R6 2.90175 0.00002 -0.00000 0.00007 0.00006 2.90182 R7 2.07017 -0.00004 -0.00000 -0.00010 -0.00010 2.07007 R8 3.76959 0.00007 -0.00002 0.00035 0.00033 3.76992 R9 2.05190 0.00005 0.00000 0.00017 0.00017 2.05207 R10 2.05123 0.00001 -0.00000 0.00002 0.00002 2.05125 R11 2.06443 -0.00001 0.00000 -0.00003 -0.00003 2.06440 R12 2.06736 0.00000 0.00000 0.00001 0.00001 2.06737 R13 2.06551 0.00001 0.00000 0.00000 0.00000 2.06551 A1 1.90916 0.00001 -0.00001 0.00008 0.00007 1.90924 A2 1.95374 0.00001 -0.00001 -0.00001 -0.00003 1.95371 A3 1.94492 -0.00002 0.00002 -0.00015 -0.00013 1.94479 A4 1.88638 0.00000 0.00000 0.00020 0.00020 1.88658 A5 1.88675 -0.00001 -0.00000 -0.00024 -0.00025 1.88650 A6 1.88074 0.00001 -0.00000 0.00014 0.00013 1.88088 A7 2.02999 0.00000 -0.00008 0.00016 0.00008 2.03007 A8 1.92845 0.00022 0.00040 0.00024 0.00065 1.92910 A9 1.86537 -0.00016 -0.00032 -0.00014 -0.00045 1.86492 A10 1.90914 -0.00010 -0.00005 -0.00029 -0.00035 1.90879 A11 1.84386 0.00003 0.00003 0.00014 0.00017 1.84403 A12 1.87919 0.00000 -0.00001 -0.00014 -0.00015 1.87904 A13 2.04823 0.00023 0.00000 0.00098 0.00098 2.04921 A14 1.95177 -0.00018 -0.00022 -0.00035 -0.00058 1.95120 A15 1.95321 0.00009 0.00021 0.00013 0.00034 1.95355 A16 1.79718 -0.00019 -0.00039 0.00014 -0.00025 1.79693 A17 1.79861 0.00004 0.00040 -0.00055 -0.00015 1.79846 A18 1.90106 -0.00000 0.00000 -0.00043 -0.00043 1.90063 A19 1.93451 -0.00000 -0.00001 0.00004 0.00003 1.93454 A20 1.93159 -0.00001 0.00000 -0.00005 -0.00004 1.93155 A21 1.94900 0.00000 0.00000 -0.00009 -0.00009 1.94891 A22 1.88246 0.00000 0.00001 0.00001 0.00002 1.88248 A23 1.87995 0.00001 -0.00000 0.00011 0.00010 1.88005 A24 1.88387 0.00000 -0.00000 -0.00001 -0.00001 1.88386 D1 -3.07486 0.00002 0.00003 -0.00328 -0.00325 -3.07811 D2 1.01871 -0.00003 -0.00018 -0.00323 -0.00341 1.01530 D3 -1.02110 -0.00006 -0.00021 -0.00311 -0.00332 -1.02442 D4 -0.98453 0.00004 0.00002 -0.00299 -0.00297 -0.98750 D5 3.10904 -0.00002 -0.00019 -0.00294 -0.00313 3.10591 D6 1.06923 -0.00004 -0.00022 -0.00282 -0.00304 1.06620 D7 1.12311 0.00004 0.00003 -0.00294 -0.00291 1.12020 D8 -1.06651 -0.00001 -0.00018 -0.00288 -0.00306 -1.06958 D9 -3.10632 -0.00003 -0.00021 -0.00276 -0.00298 -3.10930 D10 -0.06283 -0.00043 0.00000 0.00000 -0.00000 -0.06283 D11 -2.13365 -0.00019 0.00071 -0.00063 0.00008 -2.13358 D12 2.01110 -0.00013 0.00071 0.00009 0.00080 2.01190 D13 2.13653 -0.00021 0.00044 0.00021 0.00065 2.13718 D14 0.06570 0.00002 0.00115 -0.00042 0.00073 0.06643 D15 -2.07273 0.00009 0.00115 0.00030 0.00146 -2.07127 D16 -2.12838 -0.00024 0.00043 -0.00002 0.00040 -2.12798 D17 2.08397 -0.00001 0.00113 -0.00065 0.00048 2.08445 D18 -0.05446 0.00006 0.00113 0.00007 0.00121 -0.05325 D19 -0.98139 0.00006 -0.00001 -0.00068 -0.00069 -0.98208 D20 1.10644 0.00005 -0.00000 -0.00067 -0.00067 1.10577 D21 -3.07757 0.00005 0.00000 -0.00078 -0.00078 -3.07835 D22 3.04544 -0.00003 -0.00017 -0.00085 -0.00102 3.04442 D23 -1.14991 -0.00004 -0.00016 -0.00084 -0.00100 -1.15091 D24 0.94926 -0.00004 -0.00016 -0.00095 -0.00111 0.94815 D25 1.04985 -0.00002 -0.00017 -0.00079 -0.00096 1.04889 D26 3.13768 -0.00002 -0.00016 -0.00078 -0.00095 3.13674 D27 -1.04633 -0.00002 -0.00016 -0.00089 -0.00105 -1.04739 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.005209 0.001800 NO RMS Displacement 0.001479 0.001200 NO Predicted change in Energy=-4.695141D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088532 -1.194434 0.217591 2 6 0 0.151900 0.025172 1.112008 3 6 0 1.542641 0.116754 1.789503 4 35 0 2.802819 -1.404150 1.509036 5 6 0 -0.943953 0.132447 2.182330 6 1 0 -1.072569 -1.112821 -0.250328 7 1 0 0.657312 -1.272570 -0.573850 8 1 0 -0.062514 -2.122034 0.792583 9 1 0 -1.934160 0.169427 1.722405 10 1 0 -0.916716 -0.733012 2.850970 11 1 0 -0.826297 1.032306 2.791513 12 1 0 0.077062 0.909554 0.469944 13 1 0 1.461546 0.169464 2.871095 14 1 0 2.109568 0.972801 1.437315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531414 0.000000 3 C 2.617412 1.549693 0.000000 4 Br 3.173598 3.037757 1.994958 0.000000 5 C 2.520428 1.535575 2.517481 4.105211 0.000000 6 H 1.092674 2.156458 3.537243 4.266013 2.735883 7 H 1.090306 2.186708 2.880879 2.993147 3.483482 8 H 1.091666 2.181399 2.929598 3.039539 2.791239 9 H 2.744253 2.178311 3.477848 4.996063 1.092433 10 H 2.798837 2.177332 2.810205 4.010755 1.094003 11 H 3.482491 2.189047 2.730225 4.555386 1.093020 12 H 2.125527 1.095435 2.125486 3.723263 2.139774 13 H 3.362149 2.197813 1.085908 2.475980 2.502438 14 H 3.319078 2.199157 1.085477 2.477022 3.253496 6 7 8 9 10 6 H 0.000000 7 H 1.767109 0.000000 8 H 1.768158 1.762634 0.000000 9 H 2.505628 3.750716 3.101358 0.000000 10 H 3.128353 3.807635 2.626024 1.767271 0.000000 11 H 3.730283 4.340417 3.811686 1.764912 1.768632 12 H 2.435249 2.487540 3.051901 2.482229 3.058579 13 H 4.220104 3.820196 3.448759 3.584733 2.543816 14 H 4.162205 3.345971 3.835574 4.132605 3.750549 11 12 13 14 11 H 0.000000 12 H 2.494155 0.000000 13 H 2.446437 2.868808 0.000000 14 H 3.233681 2.251863 1.766638 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7124747 1.4721181 1.3117312 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.9997429906 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.86D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.001457 -0.000797 0.000031 Rot= 1.000000 0.000108 0.000118 -0.000077 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) = -2732.04110269 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141302 0.000193992 -0.000301645 2 6 -0.000257213 -0.000356470 0.000596403 3 6 0.000226080 0.000299776 -0.000522234 4 35 -0.000109722 -0.000138175 0.000239381 5 6 0.000000385 0.000003741 -0.000003823 6 1 0.000000663 -0.000002776 -0.000001176 7 1 0.000005012 -0.000000902 0.000001162 8 1 -0.000000141 -0.000000605 -0.000001384 9 1 0.000001471 -0.000001798 -0.000003166 10 1 -0.000001179 -0.000001460 0.000000058 11 1 0.000000482 -0.000000833 -0.000000819 12 1 -0.000001166 0.000001036 -0.000001031 13 1 -0.000005788 0.000001774 -0.000001747 14 1 -0.000000186 0.000002699 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596403 RMS 0.000169016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000374596 RMS 0.000076634 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 100 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.58D-07 DEPred=-4.70D-07 R= 9.76D-01 Trust test= 9.76D-01 RLast= 1.02D-02 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00274 0.00354 0.01332 0.03800 0.04162 Eigenvalues --- 0.04363 0.04482 0.04616 0.04622 0.04700 Eigenvalues --- 0.04822 0.10688 0.12041 0.12410 0.12569 Eigenvalues --- 0.13152 0.13732 0.14613 0.14941 0.16991 Eigenvalues --- 0.17822 0.18249 0.24734 0.28203 0.29238 Eigenvalues --- 0.32585 0.33141 0.33355 0.33468 0.33931 Eigenvalues --- 0.34151 0.34179 0.34390 0.34924 0.35294 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.73397003D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.96634 0.03366 Iteration 1 RMS(Cart)= 0.00008409 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89395 0.00000 -0.00000 0.00001 0.00001 2.89397 R2 2.06486 0.00000 0.00000 0.00000 0.00000 2.06486 R3 2.06038 0.00000 0.00000 -0.00000 0.00000 2.06038 R4 2.06295 -0.00000 -0.00000 0.00000 -0.00000 2.06295 R5 2.92850 -0.00002 0.00001 -0.00006 -0.00005 2.92845 R6 2.90182 -0.00001 -0.00000 -0.00003 -0.00003 2.90179 R7 2.07007 0.00000 0.00000 0.00000 0.00001 2.07008 R8 3.76992 0.00000 -0.00001 0.00004 0.00003 3.76995 R9 2.05207 -0.00000 -0.00001 0.00000 -0.00000 2.05207 R10 2.05125 0.00000 -0.00000 0.00000 0.00000 2.05126 R11 2.06440 -0.00000 0.00000 -0.00000 -0.00000 2.06440 R12 2.06737 0.00000 -0.00000 0.00000 0.00000 2.06737 R13 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 A1 1.90924 0.00000 -0.00000 0.00003 0.00003 1.90926 A2 1.95371 -0.00000 0.00000 -0.00002 -0.00002 1.95369 A3 1.94479 0.00000 0.00000 0.00000 0.00001 1.94480 A4 1.88658 0.00000 -0.00001 0.00002 0.00002 1.88659 A5 1.88650 -0.00000 0.00001 -0.00003 -0.00002 1.88648 A6 1.88088 -0.00000 -0.00000 -0.00001 -0.00001 1.88087 A7 2.03007 -0.00005 -0.00000 -0.00005 -0.00006 2.03001 A8 1.92910 0.00015 -0.00002 0.00006 0.00003 1.92913 A9 1.86492 -0.00010 0.00002 -0.00003 -0.00002 1.86491 A10 1.90879 0.00000 0.00001 0.00003 0.00004 1.90883 A11 1.84403 0.00000 -0.00001 0.00002 0.00001 1.84404 A12 1.87904 -0.00000 0.00000 -0.00002 -0.00002 1.87903 A13 2.04921 -0.00001 -0.00003 0.00001 -0.00002 2.04919 A14 1.95120 -0.00008 0.00002 -0.00005 -0.00003 1.95117 A15 1.95355 0.00008 -0.00001 0.00003 0.00002 1.95356 A16 1.79693 -0.00012 0.00001 0.00002 0.00002 1.79695 A17 1.79846 0.00013 0.00001 0.00000 0.00001 1.79847 A18 1.90063 0.00000 0.00001 -0.00001 0.00001 1.90064 A19 1.93454 -0.00000 -0.00000 -0.00002 -0.00003 1.93452 A20 1.93155 0.00000 0.00000 0.00001 0.00001 1.93156 A21 1.94891 -0.00000 0.00000 -0.00001 -0.00001 1.94890 A22 1.88248 0.00000 -0.00000 0.00000 -0.00000 1.88248 A23 1.88005 0.00000 -0.00000 0.00002 0.00002 1.88007 A24 1.88386 0.00000 0.00000 0.00000 0.00000 1.88386 D1 -3.07811 0.00006 0.00011 0.00006 0.00017 -3.07794 D2 1.01530 -0.00002 0.00011 0.00002 0.00013 1.01544 D3 -1.02442 -0.00004 0.00011 0.00003 0.00014 -1.02427 D4 -0.98750 0.00006 0.00010 0.00010 0.00020 -0.98730 D5 3.10591 -0.00002 0.00011 0.00005 0.00016 3.10607 D6 1.06620 -0.00004 0.00010 0.00006 0.00017 1.06636 D7 1.12020 0.00006 0.00010 0.00007 0.00017 1.12037 D8 -1.06958 -0.00002 0.00010 0.00003 0.00013 -1.06945 D9 -3.10930 -0.00004 0.00010 0.00004 0.00014 -3.10915 D10 -0.06283 -0.00037 0.00000 0.00000 -0.00000 -0.06283 D11 -2.13358 -0.00014 -0.00000 0.00001 0.00001 -2.13357 D12 2.01190 -0.00014 -0.00003 0.00003 0.00000 2.01191 D13 2.13718 -0.00021 -0.00002 0.00006 0.00004 2.13722 D14 0.06643 0.00002 -0.00002 0.00007 0.00004 0.06647 D15 -2.07127 0.00002 -0.00005 0.00009 0.00004 -2.07123 D16 -2.12798 -0.00021 -0.00001 0.00006 0.00004 -2.12794 D17 2.08445 0.00002 -0.00002 0.00007 0.00005 2.08451 D18 -0.05325 0.00002 -0.00004 0.00009 0.00005 -0.05320 D19 -0.98208 0.00003 0.00002 -0.00010 -0.00008 -0.98215 D20 1.10577 0.00003 0.00002 -0.00011 -0.00008 1.10569 D21 -3.07835 0.00003 0.00003 -0.00011 -0.00008 -3.07843 D22 3.04442 -0.00001 0.00003 -0.00009 -0.00006 3.04436 D23 -1.15091 -0.00001 0.00003 -0.00010 -0.00007 -1.15098 D24 0.94815 -0.00001 0.00004 -0.00010 -0.00006 0.94808 D25 1.04889 -0.00002 0.00003 -0.00012 -0.00008 1.04880 D26 3.13674 -0.00002 0.00003 -0.00013 -0.00009 3.13664 D27 -1.04739 -0.00002 0.00004 -0.00012 -0.00009 -1.04747 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000292 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-3.888623D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5314 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0903 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5497 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5356 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0954 -DE/DX = 0.0 ! ! R8 R(3,4) 1.995 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0859 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0855 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0924 -DE/DX = 0.0 ! ! R12 R(5,10) 1.094 -DE/DX = 0.0 ! ! R13 R(5,11) 1.093 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.3911 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.9395 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.4283 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.093 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.0884 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.7663 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.3143 -DE/DX = -0.0001 ! ! A8 A(1,2,5) 110.5292 -DE/DX = 0.0001 ! ! A9 A(1,2,12) 106.8521 -DE/DX = -0.0001 ! ! A10 A(3,2,5) 109.3656 -DE/DX = 0.0 ! ! A11 A(3,2,12) 105.6549 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.6611 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.4112 -DE/DX = 0.0 ! ! A14 A(2,3,13) 111.7953 -DE/DX = -0.0001 ! ! A15 A(2,3,14) 111.93 -DE/DX = 0.0001 ! ! A16 A(4,3,13) 102.9563 -DE/DX = -0.0001 ! ! A17 A(4,3,14) 103.0444 -DE/DX = 0.0001 ! ! A18 A(13,3,14) 108.8982 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.8411 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.6694 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.6645 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.8582 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.7189 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.937 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -176.3626 -DE/DX = 0.0001 ! ! D2 D(6,1,2,5) 58.1726 -DE/DX = 0.0 ! ! D3 D(6,1,2,12) -58.6947 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -56.5794 -DE/DX = 0.0001 ! ! D5 D(7,1,2,5) 177.9558 -DE/DX = 0.0 ! ! D6 D(7,1,2,12) 61.0885 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) 64.1825 -DE/DX = 0.0001 ! ! D8 D(8,1,2,5) -61.2823 -DE/DX = 0.0 ! ! D9 D(8,1,2,12) -178.1495 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -3.5998 -DE/DX = -0.0004 ! ! D11 D(1,2,3,13) -122.245 -DE/DX = -0.0001 ! ! D12 D(1,2,3,14) 115.2735 -DE/DX = -0.0001 ! ! D13 D(5,2,3,4) 122.4514 -DE/DX = -0.0002 ! ! D14 D(5,2,3,13) 3.8062 -DE/DX = 0.0 ! ! D15 D(5,2,3,14) -118.6752 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -121.9243 -DE/DX = -0.0002 ! ! D17 D(12,2,3,13) 119.4304 -DE/DX = 0.0 ! ! D18 D(12,2,3,14) -3.051 -DE/DX = 0.0 ! ! D19 D(1,2,5,9) -56.2689 -DE/DX = 0.0 ! ! D20 D(1,2,5,10) 63.3561 -DE/DX = 0.0 ! ! D21 D(1,2,5,11) -176.3766 -DE/DX = 0.0 ! ! D22 D(3,2,5,9) 174.4326 -DE/DX = 0.0 ! ! D23 D(3,2,5,10) -65.9424 -DE/DX = 0.0 ! ! D24 D(3,2,5,11) 54.3249 -DE/DX = 0.0 ! ! D25 D(12,2,5,9) 60.0969 -DE/DX = 0.0 ! ! D26 D(12,2,5,10) 179.7219 -DE/DX = 0.0 ! ! D27 D(12,2,5,11) -60.0108 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00756929 RMS(Int)= 0.00621184 Iteration 2 RMS(Cart)= 0.00008309 RMS(Int)= 0.00621166 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00621166 Iteration 1 RMS(Cart)= 0.00473409 RMS(Int)= 0.00388559 Iteration 2 RMS(Cart)= 0.00296105 RMS(Int)= 0.00431665 Iteration 3 RMS(Cart)= 0.00185191 RMS(Int)= 0.00494378 Iteration 4 RMS(Cart)= 0.00115817 RMS(Int)= 0.00542952 Iteration 5 RMS(Cart)= 0.00072428 RMS(Int)= 0.00576030 Iteration 6 RMS(Cart)= 0.00045293 RMS(Int)= 0.00597587 Iteration 7 RMS(Cart)= 0.00028324 RMS(Int)= 0.00611369 Iteration 8 RMS(Cart)= 0.00017712 RMS(Int)= 0.00620098 Iteration 9 RMS(Cart)= 0.00011076 RMS(Int)= 0.00625597 Iteration 10 RMS(Cart)= 0.00006926 RMS(Int)= 0.00629051 Iteration 11 RMS(Cart)= 0.00004331 RMS(Int)= 0.00631217 Iteration 12 RMS(Cart)= 0.00002708 RMS(Int)= 0.00632574 Iteration 13 RMS(Cart)= 0.00001694 RMS(Int)= 0.00633424 Iteration 14 RMS(Cart)= 0.00001059 RMS(Int)= 0.00633955 Iteration 15 RMS(Cart)= 0.00000662 RMS(Int)= 0.00634288 Iteration 16 RMS(Cart)= 0.00000414 RMS(Int)= 0.00634496 Iteration 17 RMS(Cart)= 0.00000259 RMS(Int)= 0.00634626 Iteration 18 RMS(Cart)= 0.00000162 RMS(Int)= 0.00634707 Iteration 19 RMS(Cart)= 0.00000101 RMS(Int)= 0.00634758 Iteration 20 RMS(Cart)= 0.00000063 RMS(Int)= 0.00634790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096168 -1.196555 0.229431 2 6 0 0.160764 0.029741 1.110045 3 6 0 1.545209 0.112641 1.801375 4 35 0 2.828923 -1.377879 1.468626 5 6 0 -0.945861 0.130240 2.169881 6 1 0 -1.079348 -1.107328 -0.238907 7 1 0 0.648129 -1.293289 -0.561432 8 1 0 -0.081936 -2.117948 0.814747 9 1 0 -1.931351 0.170247 1.700174 10 1 0 -0.925431 -0.739494 2.833207 11 1 0 -0.834348 1.026166 2.785983 12 1 0 0.093813 0.919639 0.474753 13 1 0 1.467892 0.160547 2.883468 14 1 0 2.107822 0.972178 1.450762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531436 0.000000 3 C 2.622808 1.549677 0.000000 4 Br 3.181924 3.037935 1.995067 0.000000 5 C 2.499542 1.535568 2.518241 4.124945 0.000000 6 H 1.092678 2.156496 3.541098 4.273576 2.711393 7 H 1.090321 2.186726 2.892101 2.980630 3.468041 8 H 1.091678 2.181438 2.931990 3.073819 2.763531 9 H 2.720134 2.178288 3.478510 5.011040 1.092436 10 H 2.770601 2.177344 2.809782 4.045342 1.094009 11 H 3.467183 2.189036 2.732449 4.575415 1.093024 12 H 2.138821 1.095444 2.125494 3.707722 2.139517 13 H 3.366291 2.206971 1.085908 2.494181 2.517206 14 H 3.324549 2.189820 1.085480 2.458266 3.248226 6 7 8 9 10 6 H 0.000000 7 H 1.767139 0.000000 8 H 1.768154 1.762647 0.000000 9 H 2.473488 3.729680 3.072483 0.000000 10 H 3.097883 3.782375 2.585692 1.767277 0.000000 11 H 3.709688 4.333913 3.786469 1.764935 1.768638 12 H 2.448308 2.505593 3.061604 2.482848 3.058412 13 H 4.224353 3.827922 3.445738 3.599323 2.557458 14 H 4.163818 3.363327 3.840369 4.125557 3.747212 11 12 13 14 11 H 0.000000 12 H 2.492913 0.000000 13 H 2.461525 2.875103 0.000000 14 H 3.231424 2.238658 1.766607 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8070714 1.4631181 1.3032501 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.7582766609 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.74D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.013849 0.010123 -0.003953 Rot= 0.999977 -0.002076 -0.004650 -0.004443 Ang= -0.77 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) = -2732.04084266 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002211827 0.001017287 -0.002328204 2 6 -0.002726236 -0.002484345 0.003302320 3 6 0.001760918 0.002068021 -0.004256649 4 35 -0.000767000 -0.000910681 0.001345415 5 6 0.000263679 0.001927151 0.001374579 6 1 0.000107294 0.000044321 0.000065813 7 1 -0.000116189 -0.000309578 -0.000197462 8 1 0.000126328 0.000174557 0.000213573 9 1 0.000108353 0.000074629 -0.000000971 10 1 0.000086098 0.000057550 -0.000080205 11 1 -0.000248687 0.000065896 0.000303979 12 1 -0.000107430 -0.001111856 -0.000932009 13 1 -0.000148200 -0.001569267 -0.000025736 14 1 -0.000550755 0.000956316 0.001215557 ------------------------------------------------------------------- Cartesian Forces: Max 0.004256649 RMS 0.001362795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003267206 RMS 0.000819226 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 101 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00274 0.00354 0.01329 0.03806 0.04161 Eigenvalues --- 0.04363 0.04480 0.04615 0.04623 0.04700 Eigenvalues --- 0.04819 0.10700 0.12041 0.12415 0.12569 Eigenvalues --- 0.13161 0.13731 0.14605 0.14944 0.16981 Eigenvalues --- 0.17824 0.18239 0.24738 0.28198 0.29235 Eigenvalues --- 0.32578 0.33138 0.33355 0.33469 0.33931 Eigenvalues --- 0.34150 0.34179 0.34386 0.34920 0.35307 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.24975757D-04 EMin= 2.73506218D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02535560 RMS(Int)= 0.00050868 Iteration 2 RMS(Cart)= 0.00052507 RMS(Int)= 0.00008372 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00008372 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89400 0.00016 0.00000 -0.00009 -0.00009 2.89391 R2 2.06486 -0.00012 0.00000 0.00002 0.00002 2.06488 R3 2.06041 0.00009 0.00000 -0.00053 -0.00053 2.05988 R4 2.06297 -0.00003 0.00000 0.00053 0.00053 2.06350 R5 2.92847 -0.00048 0.00000 -0.00011 -0.00011 2.92836 R6 2.90180 0.00109 0.00000 -0.00037 -0.00037 2.90144 R7 2.07009 -0.00036 0.00000 -0.00015 -0.00015 2.06994 R8 3.77013 -0.00004 0.00000 -0.00029 -0.00029 3.76984 R9 2.05207 -0.00009 0.00000 0.00027 0.00027 2.05234 R10 2.05126 0.00008 0.00000 -0.00007 -0.00007 2.05119 R11 2.06441 -0.00010 0.00000 -0.00008 -0.00008 2.06432 R12 2.06738 -0.00009 0.00000 0.00006 0.00006 2.06743 R13 2.06552 0.00020 0.00000 0.00006 0.00006 2.06558 A1 1.90926 -0.00010 0.00000 0.00011 0.00011 1.90936 A2 1.95369 0.00065 0.00000 -0.00107 -0.00107 1.95262 A3 1.94481 -0.00053 0.00000 0.00113 0.00113 1.94593 A4 1.88660 -0.00018 0.00000 0.00068 0.00068 1.88728 A5 1.88647 0.00022 0.00000 -0.00087 -0.00087 1.88561 A6 1.88086 -0.00006 0.00000 0.00001 0.00001 1.88087 A7 2.03672 -0.00141 0.00000 -0.00577 -0.00591 2.03081 A8 1.90538 0.00327 0.00000 0.02697 0.02703 1.93241 A9 1.88259 -0.00122 0.00000 -0.02048 -0.02051 1.86207 A10 1.90966 -0.00137 0.00000 -0.00385 -0.00390 1.90577 A11 1.84405 0.00109 0.00000 0.00264 0.00252 1.84656 A12 1.87870 -0.00042 0.00000 -0.00069 -0.00054 1.87815 A13 2.04932 -0.00032 0.00000 0.00101 0.00071 2.05003 A14 1.96416 -0.00094 0.00000 -0.01467 -0.01478 1.94938 A15 1.94047 0.00093 0.00000 0.01429 0.01417 1.95464 A16 1.81829 -0.00085 0.00000 -0.02408 -0.02434 1.79395 A17 1.77646 0.00128 0.00000 0.02542 0.02515 1.80161 A18 1.90058 0.00003 0.00000 -0.00031 -0.00022 1.90035 A19 1.93451 -0.00012 0.00000 -0.00068 -0.00068 1.93383 A20 1.93156 -0.00020 0.00000 0.00015 0.00015 1.93171 A21 1.94890 0.00053 0.00000 0.00011 0.00011 1.94901 A22 1.88248 0.00011 0.00000 0.00044 0.00044 1.88292 A23 1.88008 -0.00018 0.00000 0.00008 0.00008 1.88016 A24 1.88385 -0.00015 0.00000 -0.00007 -0.00007 1.88378 D1 -3.08833 -0.00002 0.00000 0.00034 0.00030 -3.08803 D2 1.01908 0.00015 0.00000 -0.01295 -0.01303 1.00606 D3 -1.01753 -0.00043 0.00000 -0.01530 -0.01518 -1.03272 D4 -0.99769 0.00010 0.00000 0.00059 0.00055 -0.99714 D5 3.10972 0.00027 0.00000 -0.01271 -0.01278 3.09694 D6 1.07311 -0.00031 0.00000 -0.01505 -0.01494 1.05817 D7 1.10998 0.00011 0.00000 0.00065 0.00061 1.11059 D8 -1.06579 0.00028 0.00000 -0.01265 -0.01272 -1.07851 D9 -3.10240 -0.00030 0.00000 -0.01500 -0.01488 -3.11729 D10 -0.00000 -0.00273 0.00000 0.00000 0.00000 -0.00000 D11 -2.11071 -0.00049 0.00000 0.04491 0.04483 -2.06588 D12 2.03502 -0.00054 0.00000 0.04538 0.04548 2.08049 D13 2.17359 -0.00055 0.00000 0.02896 0.02892 2.20251 D14 0.06289 0.00169 0.00000 0.07387 0.07374 0.13663 D15 -2.07457 0.00165 0.00000 0.07434 0.07439 -2.00018 D16 -2.09154 -0.00112 0.00000 0.02770 0.02773 -2.06381 D17 2.08094 0.00112 0.00000 0.07261 0.07256 2.15350 D18 -0.05652 0.00108 0.00000 0.07308 0.07320 0.01668 D19 -0.98766 -0.00014 0.00000 -0.00109 -0.00109 -0.98875 D20 1.10018 -0.00021 0.00000 -0.00088 -0.00088 1.09930 D21 -3.08394 -0.00018 0.00000 -0.00080 -0.00080 -3.08474 D22 3.04724 0.00029 0.00000 -0.01060 -0.01065 3.03660 D23 -1.14810 0.00022 0.00000 -0.01039 -0.01044 -1.15854 D24 0.95096 0.00024 0.00000 -0.01031 -0.01035 0.94061 D25 1.05142 -0.00008 0.00000 -0.01138 -0.01134 1.04009 D26 3.13926 -0.00015 0.00000 -0.01117 -0.01113 3.12813 D27 -1.04486 -0.00012 0.00000 -0.01109 -0.01105 -1.05590 Item Value Threshold Converged? Maximum Force 0.002236 0.000450 NO RMS Force 0.000604 0.000300 NO Maximum Displacement 0.105080 0.001800 NO RMS Displacement 0.025366 0.001200 NO Predicted change in Energy=-2.709158D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089672 -1.205398 0.225320 2 6 0 0.153327 0.020398 1.110495 3 6 0 1.540542 0.110424 1.795221 4 35 0 2.835658 -1.366506 1.447311 5 6 0 -0.944726 0.147163 2.176133 6 1 0 -1.074836 -1.126913 -0.240788 7 1 0 0.654691 -1.288488 -0.566647 8 1 0 -0.063018 -2.129807 0.805951 9 1 0 -1.932414 0.193752 1.711777 10 1 0 -0.930566 -0.714683 2.849884 11 1 0 -0.818329 1.049036 2.780633 12 1 0 0.085109 0.897829 0.458357 13 1 0 1.454907 0.104942 2.877878 14 1 0 2.087436 0.997158 1.490590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531390 0.000000 3 C 2.617933 1.549620 0.000000 4 Br 3.174394 3.038396 1.994916 0.000000 5 C 2.523134 1.535374 2.514558 4.136868 0.000000 6 H 1.092687 2.156541 3.537872 4.266034 2.735270 7 H 1.090042 2.185716 2.884460 2.969635 3.484547 8 H 1.091960 2.182415 2.927233 3.065338 2.799893 9 H 2.750067 2.177591 3.474957 5.023829 1.092393 10 H 2.799328 2.177302 2.810603 4.071428 1.094038 11 H 3.484686 2.188967 2.723289 4.578670 1.093057 12 H 2.123304 1.095364 2.127322 3.697400 2.138882 13 H 3.337481 2.196566 1.086053 2.473490 2.500493 14 H 3.345439 2.199844 1.085445 2.479640 3.222805 6 7 8 9 10 6 H 0.000000 7 H 1.767357 0.000000 8 H 1.767834 1.762654 0.000000 9 H 2.508407 3.752514 3.116743 0.000000 10 H 3.121378 3.809852 2.633036 1.767552 0.000000 11 H 3.732230 4.340288 3.817710 1.764979 1.768643 12 H 2.435951 2.480936 3.051122 2.477334 3.057972 13 H 4.200374 3.800888 3.404567 3.583520 2.522508 14 H 4.184413 3.392516 3.856306 4.105311 3.726448 11 12 13 14 11 H 0.000000 12 H 2.496404 0.000000 13 H 2.463407 2.891211 0.000000 14 H 3.179682 2.254925 1.766554 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8087470 1.4628429 1.2997330 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.7102894420 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.81D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= -0.014036 0.000950 -0.004701 Rot= 0.999995 -0.000110 -0.002729 -0.001732 Ang= -0.37 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04110980 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157678 -0.000237133 0.000403395 2 6 0.000299143 0.000286957 -0.000666568 3 6 -0.000188768 -0.000300820 0.000511486 4 35 0.000079437 0.000174212 -0.000218748 5 6 0.000002274 -0.000013265 0.000015285 6 1 0.000000789 0.000029427 -0.000006014 7 1 -0.000018096 0.000006107 -0.000020222 8 1 0.000020516 0.000009744 -0.000008876 9 1 -0.000021055 0.000017865 0.000011876 10 1 -0.000003668 0.000014861 -0.000007668 11 1 -0.000017146 0.000002070 0.000002222 12 1 0.000045609 0.000030037 -0.000026502 13 1 0.000017364 -0.000060510 -0.000006307 14 1 -0.000058722 0.000040448 0.000016641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000666568 RMS 0.000179248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000394832 RMS 0.000083654 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 101 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.67D-04 DEPred=-2.71D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 1.0163D+00 5.3677D-01 Trust test= 9.86D-01 RLast= 1.79D-01 DXMaxT set to 6.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00274 0.00354 0.01346 0.03798 0.04163 Eigenvalues --- 0.04360 0.04479 0.04616 0.04622 0.04700 Eigenvalues --- 0.04817 0.10689 0.12043 0.12428 0.12573 Eigenvalues --- 0.13167 0.13738 0.14615 0.14941 0.16991 Eigenvalues --- 0.17839 0.18235 0.24715 0.28202 0.29238 Eigenvalues --- 0.32583 0.33145 0.33355 0.33469 0.33931 Eigenvalues --- 0.34152 0.34179 0.34393 0.34926 0.35298 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.17338533D-07 EMin= 2.73763523D-03 Quartic linear search produced a step of 0.02014. Iteration 1 RMS(Cart)= 0.00100658 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000172 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89391 -0.00004 -0.00000 -0.00018 -0.00018 2.89373 R2 2.06488 0.00000 0.00000 0.00002 0.00002 2.06490 R3 2.05988 0.00000 -0.00001 0.00004 0.00003 2.05991 R4 2.06350 -0.00001 0.00001 -0.00007 -0.00005 2.06345 R5 2.92836 -0.00001 -0.00000 0.00003 0.00002 2.92838 R6 2.90144 0.00005 -0.00001 0.00008 0.00007 2.90151 R7 2.06994 0.00004 -0.00000 0.00014 0.00014 2.07008 R8 3.76984 -0.00004 -0.00001 -0.00033 -0.00034 3.76951 R9 2.05234 -0.00001 0.00001 -0.00004 -0.00004 2.05231 R10 2.05119 -0.00000 -0.00000 -0.00000 -0.00000 2.05119 R11 2.06432 0.00001 -0.00000 0.00005 0.00004 2.06437 R12 2.06743 -0.00002 0.00000 -0.00004 -0.00004 2.06739 R13 2.06558 0.00000 0.00000 0.00001 0.00001 2.06559 A1 1.90936 -0.00004 0.00000 -0.00032 -0.00032 1.90904 A2 1.95262 0.00002 -0.00002 0.00002 0.00000 1.95263 A3 1.94593 0.00001 0.00002 0.00024 0.00026 1.94620 A4 1.88728 -0.00000 0.00001 -0.00026 -0.00025 1.88704 A5 1.88561 0.00002 -0.00002 0.00026 0.00025 1.88585 A6 1.88087 -0.00000 0.00000 0.00005 0.00005 1.88093 A7 2.03081 0.00009 -0.00012 0.00043 0.00030 2.03111 A8 1.93241 -0.00017 0.00054 -0.00028 0.00027 1.93268 A9 1.86207 0.00011 -0.00041 0.00019 -0.00022 1.86185 A10 1.90577 -0.00001 -0.00008 0.00012 0.00004 1.90581 A11 1.84656 -0.00003 0.00005 -0.00054 -0.00049 1.84607 A12 1.87815 0.00001 -0.00001 0.00004 0.00003 1.87819 A13 2.05003 0.00001 0.00001 -0.00003 -0.00002 2.05001 A14 1.94938 0.00010 -0.00030 0.00006 -0.00024 1.94914 A15 1.95464 -0.00013 0.00029 -0.00042 -0.00014 1.95450 A16 1.79395 0.00010 -0.00049 -0.00035 -0.00085 1.79310 A17 1.80161 -0.00008 0.00051 0.00066 0.00116 1.80277 A18 1.90035 0.00002 -0.00000 0.00015 0.00014 1.90050 A19 1.93383 0.00003 -0.00001 0.00018 0.00017 1.93400 A20 1.93171 0.00000 0.00000 0.00005 0.00005 1.93176 A21 1.94901 0.00001 0.00000 0.00003 0.00003 1.94904 A22 1.88292 -0.00001 0.00001 0.00001 0.00002 1.88294 A23 1.88016 -0.00003 0.00000 -0.00023 -0.00023 1.87992 A24 1.88378 -0.00001 -0.00000 -0.00005 -0.00005 1.88374 D1 -3.08803 -0.00006 0.00001 -0.00134 -0.00133 -3.08936 D2 1.00606 0.00003 -0.00026 -0.00161 -0.00188 1.00418 D3 -1.03272 0.00004 -0.00031 -0.00163 -0.00193 -1.03465 D4 -0.99714 -0.00008 0.00001 -0.00186 -0.00185 -0.99900 D5 3.09694 0.00001 -0.00026 -0.00214 -0.00240 3.09455 D6 1.05817 0.00002 -0.00030 -0.00215 -0.00245 1.05572 D7 1.11059 -0.00007 0.00001 -0.00161 -0.00160 1.10899 D8 -1.07851 0.00002 -0.00026 -0.00188 -0.00214 -1.08065 D9 -3.11729 0.00003 -0.00030 -0.00189 -0.00219 -3.11948 D10 -0.00000 0.00039 0.00000 0.00000 0.00000 -0.00000 D11 -2.06588 0.00018 0.00090 0.00045 0.00135 -2.06453 D12 2.08049 0.00018 0.00092 0.00052 0.00144 2.08193 D13 2.20251 0.00022 0.00058 0.00006 0.00064 2.20315 D14 0.13663 0.00000 0.00149 0.00051 0.00199 0.13862 D15 -2.00018 0.00000 0.00150 0.00059 0.00209 -1.99810 D16 -2.06381 0.00022 0.00056 -0.00011 0.00045 -2.06336 D17 2.15350 -0.00000 0.00146 0.00034 0.00180 2.15529 D18 0.01668 -0.00000 0.00147 0.00041 0.00189 0.01857 D19 -0.98875 -0.00003 -0.00002 -0.00062 -0.00064 -0.98939 D20 1.09930 -0.00002 -0.00002 -0.00046 -0.00048 1.09882 D21 -3.08474 -0.00002 -0.00002 -0.00046 -0.00048 -3.08522 D22 3.03660 -0.00001 -0.00021 -0.00106 -0.00128 3.03532 D23 -1.15854 -0.00000 -0.00021 -0.00090 -0.00111 -1.15965 D24 0.94061 -0.00000 -0.00021 -0.00091 -0.00112 0.93949 D25 1.04009 0.00002 -0.00023 -0.00051 -0.00074 1.03934 D26 3.12813 0.00003 -0.00022 -0.00035 -0.00058 3.12755 D27 -1.05590 0.00003 -0.00022 -0.00036 -0.00058 -1.05649 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.003180 0.001800 NO RMS Displacement 0.001007 0.001200 YES Predicted change in Energy=-3.111635D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089624 -1.205779 0.225411 2 6 0 0.153458 0.019955 1.110482 3 6 0 1.540649 0.110421 1.795230 4 35 0 2.836005 -1.366106 1.447528 5 6 0 -0.944724 0.147492 2.175949 6 1 0 -1.075471 -1.127670 -0.239343 7 1 0 0.653556 -1.287841 -0.567794 8 1 0 -0.061335 -2.130430 0.805526 9 1 0 -1.932372 0.195092 1.711556 10 1 0 -0.931421 -0.714393 2.849634 11 1 0 -0.817752 1.049199 2.780586 12 1 0 0.085703 0.897255 0.457994 13 1 0 1.454825 0.103673 2.877845 14 1 0 2.086614 0.998039 1.491510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531295 0.000000 3 C 2.618110 1.549632 0.000000 4 Br 3.174677 3.038226 1.994737 0.000000 5 C 2.523319 1.535412 2.514637 4.137087 0.000000 6 H 1.092700 2.156232 3.537858 4.266383 2.734368 7 H 1.090056 2.185644 2.885472 2.971654 3.484653 8 H 1.091931 2.182496 2.926991 3.064463 2.801314 9 H 2.750780 2.177763 3.475060 5.024387 1.092417 10 H 2.799398 2.177356 2.811266 4.072361 1.094017 11 H 3.484827 2.189027 2.722919 4.578284 1.093062 12 H 2.123107 1.095439 2.127010 3.696774 2.138995 13 H 3.336974 2.196392 1.086033 2.472593 2.500483 14 H 3.346017 2.199755 1.085444 2.480464 3.221940 6 7 8 9 10 6 H 0.000000 7 H 1.767220 0.000000 8 H 1.767979 1.762677 0.000000 9 H 2.507985 3.752539 3.119250 0.000000 10 H 3.119828 3.810486 2.634499 1.767566 0.000000 11 H 3.731642 4.340294 3.818778 1.764852 1.768600 12 H 2.436170 2.479786 3.051110 2.477313 3.058087 13 H 4.199460 3.801417 3.403595 3.583530 2.522736 14 H 4.184886 3.394059 3.856368 4.104314 3.726320 11 12 13 14 11 H 0.000000 12 H 2.496749 0.000000 13 H 2.463348 2.891357 0.000000 14 H 3.177999 2.254320 1.766628 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8089175 1.4627770 1.2996164 Standard basis: 6-311+G(2d,p) (5D, 7F) 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.7085319670 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 off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 2.82D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726568/Gau-385.chk" B after Tr= 0.000222 -0.000379 -0.000054 Rot= 1.000000 0.000063 0.000009 -0.000062 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04111011 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174203 -0.000237103 0.000372035 2 6 0.000329825 0.000439421 -0.000724929 3 6 -0.000288573 -0.000386708 0.000623946 4 35 0.000127766 0.000185577 -0.000289821 5 6 0.000001748 -0.000000657 0.000007746 6 1 0.000001467 -0.000001325 -0.000000972 7 1 0.000002381 -0.000000947 0.000000864 8 1 0.000002062 0.000001708 0.000000636 9 1 0.000000485 -0.000000169 -0.000000824 10 1 -0.000000732 0.000001282 -0.000000506 11 1 -0.000001884 0.000000267 0.000000046 12 1 0.000000085 -0.000001595 -0.000000814 13 1 0.000000448 0.000003700 0.000008707 14 1 -0.000000876 -0.000003450 0.000003885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724929 RMS 0.000207563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000459820 RMS 0.000093977 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 101 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.09D-07 DEPred=-3.11D-07 R= 9.94D-01 Trust test= 9.94D-01 RLast= 8.07D-03 DXMaxT set to 6.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00274 0.00357 0.01360 0.03798 0.04163 Eigenvalues --- 0.04349 0.04480 0.04616 0.04623 0.04693 Eigenvalues --- 0.04798 0.10716 0.12045 0.12468 0.12626 Eigenvalues --- 0.13042 0.13744 0.14605 0.14938 0.16993 Eigenvalues --- 0.17784 0.18156 0.24659 0.28225 0.29261 Eigenvalues --- 0.32571 0.33166 0.33346 0.33477 0.33932 Eigenvalues --- 0.34152 0.34184 0.34409 0.34968 0.35280 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.32961256D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.97952 0.02048 Iteration 1 RMS(Cart)= 0.00005158 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89373 0.00000 0.00000 -0.00001 -0.00001 2.89372 R2 2.06490 -0.00000 -0.00000 -0.00000 -0.00000 2.06490 R3 2.05991 0.00000 -0.00000 0.00000 0.00000 2.05991 R4 2.06345 -0.00000 0.00000 -0.00001 -0.00001 2.06345 R5 2.92838 -0.00000 -0.00000 -0.00001 -0.00001 2.92837 R6 2.90151 0.00001 -0.00000 0.00003 0.00003 2.90154 R7 2.07008 -0.00000 -0.00000 0.00000 -0.00000 2.07008 R8 3.76951 -0.00000 0.00001 -0.00002 -0.00001 3.76949 R9 2.05231 0.00001 0.00000 0.00002 0.00002 2.05233 R10 2.05119 -0.00000 0.00000 -0.00001 -0.00001 2.05118 R11 2.06437 -0.00000 -0.00000 -0.00000 -0.00000 2.06437 R12 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R13 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 A1 1.90904 0.00000 0.00001 -0.00000 0.00000 1.90905 A2 1.95263 -0.00000 -0.00000 -0.00001 -0.00001 1.95262 A3 1.94620 -0.00000 -0.00001 -0.00000 -0.00001 1.94619 A4 1.88704 -0.00000 0.00001 0.00000 0.00001 1.88704 A5 1.88585 0.00000 -0.00001 0.00002 0.00002 1.88587 A6 1.88093 0.00000 -0.00000 -0.00001 -0.00001 1.88092 A7 2.03111 0.00006 -0.00001 0.00006 0.00005 2.03117 A8 1.93268 -0.00017 -0.00001 0.00002 0.00002 1.93269 A9 1.86185 0.00013 0.00000 -0.00001 -0.00000 1.86185 A10 1.90581 -0.00001 -0.00000 -0.00008 -0.00008 1.90573 A11 1.84607 0.00000 0.00001 -0.00000 0.00001 1.84608 A12 1.87819 -0.00000 -0.00000 0.00001 0.00001 1.87819 A13 2.05001 -0.00001 0.00000 -0.00005 -0.00005 2.04996 A14 1.94914 0.00010 0.00000 0.00001 0.00002 1.94916 A15 1.95450 -0.00009 0.00000 0.00003 0.00004 1.95454 A16 1.79310 0.00016 0.00002 0.00001 0.00002 1.79312 A17 1.80277 -0.00016 -0.00002 0.00002 -0.00000 1.80276 A18 1.90050 -0.00000 -0.00000 -0.00002 -0.00003 1.90047 A19 1.93400 -0.00000 -0.00000 0.00001 0.00001 1.93401 A20 1.93176 0.00000 -0.00000 -0.00000 -0.00001 1.93176 A21 1.94904 0.00000 -0.00000 0.00000 0.00000 1.94904 A22 1.88294 0.00000 -0.00000 0.00000 0.00000 1.88294 A23 1.87992 -0.00000 0.00000 -0.00001 -0.00000 1.87992 A24 1.88374 -0.00000 0.00000 -0.00000 -0.00000 1.88373 D1 -3.08936 -0.00008 0.00003 0.00000 0.00003 -3.08933 D2 1.00418 0.00003 0.00004 0.00005 0.00009 1.00427 D3 -1.03465 0.00005 0.00004 0.00003 0.00007 -1.03457 D4 -0.99900 -0.00008 0.00004 -0.00000 0.00004 -0.99896 D5 3.09455 0.00003 0.00005 0.00004 0.00009 3.09464 D6 1.05572 0.00005 0.00005 0.00003 0.00008 1.05580 D7 1.10899 -0.00008 0.00003 -0.00002 0.00002 1.10900 D8 -1.08065 0.00003 0.00004 0.00003 0.00007 -1.08058 D9 -3.11948 0.00005 0.00004 0.00001 0.00006 -3.11943 D10 -0.00000 0.00046 -0.00000 0.00000 0.00000 0.00000 D11 -2.06453 0.00017 -0.00003 0.00002 -0.00001 -2.06454 D12 2.08193 0.00017 -0.00003 0.00002 -0.00001 2.08192 D13 2.20315 0.00027 -0.00001 0.00000 -0.00001 2.20315 D14 0.13862 -0.00002 -0.00004 0.00002 -0.00002 0.13861 D15 -1.99810 -0.00003 -0.00004 0.00002 -0.00002 -1.99812 D16 -2.06336 0.00027 -0.00001 -0.00002 -0.00003 -2.06339 D17 2.15529 -0.00003 -0.00004 -0.00001 -0.00004 2.15525 D18 0.01857 -0.00003 -0.00004 -0.00001 -0.00005 0.01853 D19 -0.98939 -0.00004 0.00001 -0.00002 -0.00001 -0.98940 D20 1.09882 -0.00004 0.00001 -0.00001 -0.00000 1.09882 D21 -3.08522 -0.00004 0.00001 -0.00002 -0.00001 -3.08523 D22 3.03532 0.00002 0.00003 -0.00005 -0.00003 3.03530 D23 -1.15965 0.00002 0.00002 -0.00004 -0.00002 -1.15967 D24 0.93949 0.00002 0.00002 -0.00005 -0.00003 0.93946 D25 1.03934 0.00002 0.00002 -0.00001 0.00000 1.03935 D26 3.12755 0.00002 0.00001 -0.00000 0.00001 3.12756 D27 -1.05649 0.00002 0.00001 -0.00001 0.00000 -1.05649 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000141 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-2.109467D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5313 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0919 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5496 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5354 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0954 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9947 -DE/DX = 0.0 ! ! R9 R(3,13) 1.086 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0854 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0924 -DE/DX = 0.0 ! ! R12 R(5,10) 1.094 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0931 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.3802 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.8773 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.5089 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.1192 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.0514 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.7691 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.3742 -DE/DX = 0.0001 ! ! A8 A(1,2,5) 110.7342 -DE/DX = -0.0002 ! ! A9 A(1,2,12) 106.6764 -DE/DX = 0.0001 ! ! A10 A(3,2,5) 109.1948 -DE/DX = 0.0 ! ! A11 A(3,2,12) 105.7723 -DE/DX = 0.0 ! ! A12 A(5,2,12) 107.6121 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.4567 -DE/DX = 0.0 ! ! A14 A(2,3,13) 111.6775 -DE/DX = 0.0001 ! ! A15 A(2,3,14) 111.9847 -DE/DX = -0.0001 ! ! A16 A(4,3,13) 102.7372 -DE/DX = 0.0002 ! ! A17 A(4,3,14) 103.291 -DE/DX = -0.0002 ! ! A18 A(13,3,14) 108.8905 -DE/DX = 0.0 ! ! A19 A(2,5,9) 110.8098 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.6818 -DE/DX = 0.0 ! ! A21 A(2,5,11) 111.6719 -DE/DX = 0.0 ! ! A22 A(9,5,10) 107.8844 -DE/DX = 0.0 ! ! A23 A(9,5,11) 107.7117 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.9302 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -177.0074 -DE/DX = -0.0001 ! ! D2 D(6,1,2,5) 57.5354 -DE/DX = 0.0 ! ! D3 D(6,1,2,12) -59.2808 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -57.2383 -DE/DX = -0.0001 ! ! D5 D(7,1,2,5) 177.3045 -DE/DX = 0.0 ! ! D6 D(7,1,2,12) 60.4883 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) 63.5404 -DE/DX = -0.0001 ! ! D8 D(8,1,2,5) -61.9168 -DE/DX = 0.0 ! ! D9 D(8,1,2,12) -178.7331 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 0.0 -DE/DX = 0.0005 ! ! D11 D(1,2,3,13) -118.2889 -DE/DX = 0.0002 ! ! D12 D(1,2,3,14) 119.2861 -DE/DX = 0.0002 ! ! D13 D(5,2,3,4) 126.2314 -DE/DX = 0.0003 ! ! D14 D(5,2,3,13) 7.9425 -DE/DX = 0.0 ! ! D15 D(5,2,3,14) -114.4825 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -118.2219 -DE/DX = 0.0003 ! ! D17 D(12,2,3,13) 123.4893 -DE/DX = 0.0 ! ! D18 D(12,2,3,14) 1.0642 -DE/DX = 0.0 ! ! D19 D(1,2,5,9) -56.6879 -DE/DX = 0.0 ! ! D20 D(1,2,5,10) 62.9578 -DE/DX = 0.0 ! ! D21 D(1,2,5,11) -176.7701 -DE/DX = 0.0 ! ! D22 D(3,2,5,9) 173.9111 -DE/DX = 0.0 ! ! D23 D(3,2,5,10) -66.4433 -DE/DX = 0.0 ! ! D24 D(3,2,5,11) 53.8288 -DE/DX = 0.0 ! ! D25 D(12,2,5,9) 59.55 -DE/DX = 0.0 ! ! D26 D(12,2,5,10) 179.1957 -DE/DX = 0.0 ! ! D27 D(12,2,5,11) -60.5322 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -2732.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.041109 -0.041255 -0.041532 -0.041929 -0.042434 R1 1.531379 1.531113 1.530970 1.530851 1.530578 R2 1.092665 1.092714 1.092734 1.092702 1.092744 R3 1.090053 1.089815 1.089611 1.089428 1.089245 R4 1.091898 1.092216 1.092439 1.092757 1.092978 R5 1.549575 1.549056 1.548189 1.546596 1.544959 R6 1.535429 1.535412 1.535170 1.535288 1.535182 R7 1.095452 1.095472 1.095559 1.095685 1.095806 R8 1.994725 1.994382 1.994085 1.994062 1.993343 R9 1.086058 1.086235 1.086422 1.086654 1.086937 R10 1.085438 1.085420 1.085458 1.085568 1.085609 R11 1.092409 1.092385 1.092389 1.092289 1.092292 R12 1.094031 1.093999 1.094016 1.093968 1.093956 R13 1.093078 1.093083 1.093185 1.093176 1.093238 A1 109.365582 109.380407 109.373922 109.396325 109.422877 A2 111.876345 111.820960 111.765263 111.698353 111.653796 A3 111.503860 111.572469 111.639934 111.690478 111.717459 A4 108.126850 108.144233 108.166151 108.202120 108.218035 A5 108.058880 108.015395 107.980696 107.937075 107.906571 A6 107.775464 107.772000 107.778959 107.780517 107.785809 A7 116.383494 116.418428 116.429122 116.391858 116.342925 A8 110.733028 110.948896 111.156089 111.340636 111.523196 A9 106.676558 106.522863 106.414559 106.331314 106.285049 A10 109.189206 109.007957 108.826179 108.647247 108.474052 A11 105.770900 105.881539 105.985736 106.114038 106.222050 A12 107.610187 107.573990 107.535481 107.525140 107.505862 A13 117.446546 117.473136 117.458480 117.420408 117.332507 A14 111.682308 111.567428 111.436512 111.354925 111.273023 A15 111.990489 112.027847 112.058192 112.076093 112.084470 A16 102.741041 102.536253 102.407613 102.286256 102.217849 A17 103.290491 103.550232 103.793759 104.038485 104.238384 A18 108.886163 108.886414 108.897465 108.882056 108.927193 A19 110.814484 110.775892 110.748044 110.717196 110.681848 A20 110.680542 110.681645 110.722387 110.706656 110.745587 A21 111.677595 111.676299 111.695393 111.688048 111.698893 A22 107.881236 107.916445 107.921696 107.956505 107.960136 A23 107.707882 107.710695 107.692335 107.700945 107.693364 A24 107.927565 107.930674 107.910055 107.923712 107.912385 D1 -177.016959 -177.651285 -178.306069 -178.951166 -179.589784 D2 57.526976 56.925099 56.330926 55.802308 55.283919 D3 -59.286446 -59.870076 -60.464313 -61.028966 -61.593235 D4 -57.248512 -57.886411 -58.553394 -59.181144 -59.810599 D5 177.295423 176.689973 176.083601 175.572330 175.063104 D6 60.482001 59.894797 59.288362 58.741056 58.185951 D7 63.534145 62.901277 62.251606 61.614439 60.979462 D8 -61.921919 -62.522339 -63.111399 -63.632087 -64.146835 D9 -178.735341 -179.317515 -179.906638 179.536639 178.976011 D10 0.000080 3.600133 7.200160 10.800119 14.400142 D11 -118.290370 -114.342967 -110.456273 -106.602973 -102.785722 D12 119.282519 123.286370 127.232182 131.151898 134.964098 D13 126.232374 129.998201 133.732171 137.399494 141.060107 D14 7.941924 12.055102 16.075738 19.996402 23.874243 D15 -114.485187 -110.315561 -106.235808 -102.248727 -98.375936 D16 -118.226506 -114.532188 -110.876312 -107.241068 -103.630930 D17 123.483044 127.524712 131.467255 135.355840 139.183206 D18 1.055933 5.154049 9.155710 13.110710 16.933026 D19 -56.704722 -57.123900 -57.573121 -58.028671 -58.459355 D20 62.939159 62.539674 62.105448 61.663146 61.239326 D21 -176.789126 -177.184789 -177.604609 -178.045241 -178.449604 D22 173.887308 173.398834 172.919827 172.513194 172.144382 D23 -66.468811 -66.937592 -67.401604 -67.794989 -68.156938 D24 53.802903 53.337945 52.888338 52.496624 52.154133 D25 59.531691 59.023958 58.534364 58.072737 57.674234 D26 179.175572 178.687532 178.212933 177.764554 177.372915 D27 -60.552714 -61.036931 -61.497124 -61.943832 -62.316014 6 7 8 9 10 Eigenvalues -- -0.043026 -0.043688 -0.044399 -0.045140 -0.045888 R1 1.530296 1.530151 1.529837 1.529827 1.529692 R2 1.092729 1.092742 1.092715 1.092698 1.092670 R3 1.089139 1.088987 1.088946 1.088850 1.088837 R4 1.093269 1.093470 1.093696 1.093901 1.094091 R5 1.543323 1.540890 1.538505 1.536346 1.534045 R6 1.535100 1.535282 1.535462 1.535580 1.535817 R7 1.095949 1.096067 1.096162 1.096254 1.096304 R8 1.992436 1.992500 1.992365 1.991813 1.991537 R9 1.087233 1.087492 1.087765 1.087972 1.088204 R10 1.085720 1.085793 1.085927 1.086008 1.086118 R11 1.092264 1.092231 1.092180 1.092157 1.092127 R12 1.093975 1.093908 1.093885 1.093864 1.093834 R13 1.093316 1.093287 1.093302 1.093296 1.093259 A1 109.470366 109.511660 109.568466 109.633872 109.708327 A2 111.633901 111.584330 111.564567 111.551751 111.545009 A3 111.727104 111.722227 111.701843 111.650649 111.599524 A4 108.217588 108.249338 108.258375 108.269794 108.273311 A5 107.870423 107.843439 107.817058 107.791814 107.768398 A6 107.783375 107.792952 107.793184 107.805817 107.808627 A7 116.245080 116.121891 115.950107 115.773091 115.552462 A8 111.674189 111.785307 111.870180 111.910909 111.924624 A9 106.301950 106.333618 106.412443 106.536967 106.682349 A10 108.310071 108.165122 108.045368 107.935838 107.860431 A11 106.324729 106.449855 106.572608 106.680806 106.799230 A12 107.508013 107.525034 107.551648 107.588569 107.634232 A13 117.226778 117.073102 116.900828 116.681007 116.436105 A14 111.192207 111.165014 111.158015 111.155096 111.192891 A15 112.047520 112.043737 112.026175 111.998123 111.986264 A16 102.231278 102.254913 102.333813 102.455799 102.618326 A17 104.452434 104.588588 104.694727 104.787258 104.823806 A18 108.946213 108.989269 109.021527 109.085385 109.128361 A19 110.671360 110.626905 110.594050 110.563674 110.529418 A20 110.769629 110.789910 110.813912 110.841653 110.868480 A21 111.720341 111.715415 111.726072 111.740482 111.750564 A22 107.953172 107.960779 107.954143 107.934762 107.915122 A23 107.678522 107.690264 107.692641 107.694876 107.701687 A24 107.897171 107.908385 107.910491 107.914802 107.924365 D1 179.825952 179.251290 178.748357 178.301831 177.967329 D2 54.875818 54.506976 54.237589 54.052009 53.988491 D3 -62.093785 -62.561059 -62.955240 -63.282570 -63.497088 D4 -60.376722 -60.915975 -61.382720 -61.779949 -62.065105 D5 174.673143 174.339711 174.106512 173.970229 173.956058 D6 57.703541 57.271677 56.913683 56.635650 56.470478 D7 60.403028 59.837982 59.343527 58.917939 58.596196 D8 -64.547107 -64.906332 -65.167242 -65.331882 -65.382642 D9 178.483291 178.025634 177.639930 177.333539 177.131778 D10 18.000130 21.600135 25.200191 28.800170 32.400169 D11 -99.066534 -95.369729 -91.748933 -88.155404 -84.628712 D12 138.743589 142.407063 146.003724 149.536794 152.989028 D13 144.647700 148.178727 151.659764 155.087850 158.477714 D14 27.581036 31.208863 34.710641 38.132276 41.448833 D15 -94.608841 -91.014345 -87.536702 -84.175526 -80.933427 D16 -100.067634 -96.523630 -93.007967 -89.535999 -86.070672 D17 142.865702 146.506506 150.042909 153.508426 156.900447 D18 20.675825 24.283298 27.795566 31.200625 34.518187 D19 -58.887122 -59.245692 -59.579420 -59.802407 -59.944146 D20 60.811650 60.446816 60.098962 59.849928 59.678681 D21 -178.865757 -179.205808 -179.527387 -179.742209 -179.876071 D22 171.859859 171.692992 171.614307 171.677261 171.870714 D23 -68.441369 -68.614500 -68.707311 -68.670404 -68.506458 D24 51.881224 51.732876 51.666341 51.737459 51.938790 D25 57.350608 57.101523 56.926137 56.899190 56.969553 D26 177.049381 176.794031 176.604519 176.551524 176.592380 D27 -62.628026 -62.858592 -63.021830 -63.040613 -62.962372 11 12 13 14 15 Eigenvalues -- -0.046626 -0.047335 -0.047997 -0.048594 -0.049114 R1 1.529602 1.529480 1.529542 1.529478 1.529592 R2 1.092626 1.092622 1.092530 1.092487 1.092430 R3 1.088846 1.088933 1.089001 1.089130 1.089321 R4 1.094271 1.094404 1.094532 1.094672 1.094684 R5 1.532052 1.529427 1.528026 1.526692 1.525179 R6 1.536030 1.536345 1.536568 1.536731 1.537012 R7 1.096320 1.096279 1.096241 1.096151 1.095975 R8 1.991133 1.991565 1.991123 1.990559 1.990942 R9 1.088349 1.088535 1.088594 1.088684 1.088667 R10 1.086234 1.086252 1.086368 1.086492 1.086505 R11 1.092096 1.092163 1.092088 1.092076 1.092091 R12 1.093838 1.093732 1.093821 1.093838 1.093863 R13 1.093229 1.093134 1.093106 1.093003 1.092952 A1 109.789024 109.857844 109.961114 110.060395 110.153175 A2 111.547982 111.527864 111.549128 111.559598 111.555312 A3 111.524043 111.478242 111.358668 111.271872 111.172289 A4 108.270031 108.275105 108.258736 108.236398 108.217952 A5 107.749621 107.733106 107.724118 107.705310 107.707917 A6 107.822200 107.830904 107.850991 107.867872 107.895421 A7 115.303359 115.058314 114.739635 114.438294 114.119383 A8 111.905124 111.846171 111.789574 111.721027 111.606412 A9 106.864683 107.071349 107.269764 107.499789 107.720404 A10 107.815269 107.823230 107.814771 107.847559 107.909842 A11 106.907621 106.995051 107.130338 107.207525 107.330208 A12 107.685704 107.711703 107.795461 107.850991 107.907071 A13 116.160076 115.873949 115.535143 115.212657 114.846894 A14 111.244353 111.330859 111.430105 111.528566 111.675796 A15 111.950994 111.968244 111.946678 111.921115 111.950447 A16 102.812263 103.033229 103.250038 103.524566 103.762024 A17 104.849511 104.769697 104.765328 104.715070 104.602228 A18 109.196730 109.255427 109.327800 109.374803 109.449002 A19 110.498593 110.465384 110.436294 110.410116 110.387532 A20 110.900011 110.933993 110.968880 111.004733 111.038661 A21 111.765383 111.753238 111.778525 111.773151 111.773992 A22 107.886084 107.859265 107.819725 107.778656 107.745269 A23 107.709372 107.720145 107.730405 107.750410 107.764226 A24 107.928766 107.956188 107.951947 107.967742 107.973855 D1 177.711445 177.633021 177.622875 177.844204 178.153736 D2 54.010858 54.165188 54.462696 54.928275 55.488765 D3 -63.637722 -63.609010 -63.503746 -63.209247 -62.788427 D4 -62.269674 -62.308985 -62.257131 -61.990718 -61.645034 D5 174.029739 174.223182 174.582690 175.093353 175.689995 D6 56.381160 56.448983 56.616248 56.955831 57.412803 D7 58.358738 58.284966 58.294590 58.529932 58.839343 D8 -65.341849 -65.182867 -64.865589 -64.385996 -63.825628 D9 177.009571 177.042935 177.167969 177.476481 177.897180 D10 36.000150 39.600284 43.200144 46.800200 50.400212 D11 -81.131643 -77.688362 -74.211997 -70.820181 -67.384547 D12 156.385564 159.677430 163.002905 166.279987 169.488741 D13 161.829711 165.178301 168.465836 171.786214 175.059474 D14 44.697918 47.889654 51.053695 54.165833 57.274716 D15 -77.784875 -74.744553 -71.731402 -68.734000 -65.851997 D16 -82.626816 -79.200240 -75.751379 -72.310918 -68.878385 D17 160.241392 163.511113 166.836481 170.068701 173.336856 D18 37.758598 40.876905 44.051383 47.168868 50.210144 D19 -60.029343 -59.990774 -59.851774 -59.476667 -59.226431 D20 59.557491 59.562853 59.655989 59.985821 60.201466 D21 -179.959947 -179.904529 -179.775534 -179.404467 -179.156983 D22 172.157286 172.548996 173.145149 173.931053 174.623405 D23 -68.255880 -67.897377 -67.347088 -66.606460 -65.948698 D24 52.226682 52.635241 53.221389 54.003253 54.692852 D25 57.126699 57.399476 57.799786 58.450658 58.938996 D26 176.713533 176.953103 177.307549 177.913146 178.366893 D27 -62.803905 -62.514279 -62.123974 -61.477142 -60.991557 16 17 18 19 20 Eigenvalues -- -0.049541 -0.049864 -0.050075 -0.050166 -0.050135 R1 1.529645 1.529750 1.529959 1.530026 1.530389 R2 1.092368 1.092336 1.092272 1.092241 1.092218 R3 1.089573 1.089816 1.090169 1.090477 1.090843 R4 1.094707 1.094701 1.094643 1.094600 1.094466 R5 1.524105 1.523366 1.522952 1.522779 1.523016 R6 1.537271 1.537391 1.537665 1.537729 1.537936 R7 1.095763 1.095555 1.095200 1.094891 1.094548 R8 1.990933 1.991136 1.990936 1.991368 1.991091 R9 1.088643 1.088593 1.088521 1.088381 1.088299 R10 1.086570 1.086594 1.086630 1.086649 1.086656 R11 1.092114 1.092128 1.092159 1.092218 1.092190 R12 1.093901 1.093946 1.093975 1.094070 1.094075 R13 1.092879 1.092810 1.092728 1.092683 1.092638 A1 110.252205 110.358790 110.451547 110.564196 110.646863 A2 111.554649 111.546904 111.534317 111.516305 111.493451 A3 111.080960 110.982704 110.910020 110.825635 110.765101 A4 108.191323 108.153318 108.113759 108.075281 108.020373 A5 107.704491 107.706651 107.718273 107.716191 107.744107 A6 107.918078 107.953343 107.973698 108.003666 108.031958 A7 113.801819 113.467954 113.151325 112.837277 112.537372 A8 111.496244 111.382992 111.254925 111.145316 111.015076 A9 107.946400 108.185807 108.384646 108.614823 108.786587 A10 107.975603 108.079661 108.166575 108.268037 108.387134 A11 107.437436 107.525008 107.652943 107.741021 107.866294 A12 107.961060 107.999329 108.053531 108.075159 108.107734 A13 114.508871 114.152176 113.853696 113.553280 113.310544 A14 111.807492 111.966787 112.080331 112.255775 112.360582 A15 111.959350 111.986827 112.002068 112.034123 112.057862 A16 104.014885 104.263634 104.515848 104.713724 104.943798 A17 104.503213 104.370532 104.256819 104.105209 103.977248 A18 109.502238 109.558598 109.593745 109.631498 109.640677 A19 110.370222 110.364410 110.354036 110.370257 110.370887 A20 111.070804 111.108977 111.124231 111.163092 111.167884 A21 111.772178 111.747077 111.737563 111.712623 111.674915 A22 107.704288 107.668759 107.642163 107.598192 107.595484 A23 107.779626 107.805162 107.821600 107.843066 107.871382 A24 107.985010 107.987057 108.001679 107.992273 108.000997 D1 178.590041 179.169633 179.756838 -179.596604 -178.986434 D2 56.162451 56.939141 57.740443 58.562557 59.326983 D3 -62.257560 -61.610845 -60.924679 -60.207970 -59.513139 D4 -61.176208 -60.577916 -59.986438 -59.324398 -58.742991 D5 176.396202 177.191592 177.997166 178.834762 179.570426 D6 57.976191 58.641606 59.332045 60.064235 60.730303 D7 59.273934 59.844595 60.403820 61.034313 61.595137 D8 -63.153656 -62.385897 -61.612575 -60.806526 -60.091446 D9 178.426333 179.064117 179.722304 -179.577053 -178.931568 D10 54.000231 57.600259 61.200241 64.800264 68.400217 D11 -63.975122 -60.565761 -57.166868 -53.739329 -50.342225 D12 172.724097 175.919776 179.175382 -177.604405 -174.317718 D13 178.344793 -178.354054 -175.070980 -171.749974 -168.431809 D14 60.369441 63.479926 66.561911 69.710433 72.825749 D15 -62.931340 -60.034537 -57.095839 -54.154643 -51.149744 D16 -65.441512 -61.996911 -58.538437 -55.092609 -51.606640 D17 176.583135 179.837069 -176.905547 -173.632202 -170.349082 D18 53.282354 56.322606 59.436703 62.502722 65.675425 D19 -58.829838 -58.346945 -57.928350 -57.417063 -57.062238 D20 60.556245 61.015492 61.403889 61.895765 62.250698 D21 -178.766954 -178.295843 -177.884734 -177.395050 -177.051550 D22 175.453123 176.363147 177.207963 178.118459 178.855299 D23 -65.160793 -64.274415 -63.459798 -62.568712 -61.831764 D24 55.516008 56.414250 57.251579 58.140473 58.865987 D25 59.581394 60.314756 60.935311 61.677194 62.185667 D26 178.967477 179.677193 -179.732449 -179.009977 -178.501397 D27 -60.355722 -59.634142 -59.021073 -58.300792 -57.803646 21 22 23 24 25 Eigenvalues -- -0.049982 -0.049716 -0.049349 -0.048898 -0.048383 R1 1.530442 1.530814 1.530957 1.531263 1.531517 R2 1.092193 1.092170 1.092195 1.092163 1.092196 R3 1.091197 1.091507 1.091833 1.092093 1.092293 R4 1.094422 1.094274 1.094214 1.094125 1.094037 R5 1.523522 1.524316 1.525527 1.526845 1.528516 R6 1.537936 1.538090 1.537986 1.537987 1.537864 R7 1.094140 1.093735 1.093414 1.092996 1.092677 R8 1.991498 1.991410 1.991643 1.991623 1.991737 R9 1.088096 1.087967 1.087771 1.087617 1.087438 R10 1.086614 1.086662 1.086533 1.086526 1.086474 R11 1.092302 1.092287 1.092322 1.092402 1.092363 R12 1.094175 1.094207 1.094252 1.094290 1.094323 R13 1.092584 1.092578 1.092548 1.092534 1.092563 A1 110.747806 110.821292 110.884220 110.945888 110.968198 A2 111.474038 111.442574 111.437181 111.408066 111.406502 A3 110.716491 110.662344 110.652055 110.624816 110.626163 A4 107.977428 107.944117 107.881559 107.866436 107.829420 A5 107.743998 107.763093 107.779163 107.783174 107.793833 A6 108.040765 108.068215 108.065472 108.071308 108.074661 A7 112.277601 112.021993 111.832776 111.635388 111.505341 A8 110.912088 110.798817 110.713762 110.637273 110.583286 A9 108.958117 109.098727 109.175427 109.246984 109.248960 A10 108.474641 108.601481 108.703179 108.835812 108.974826 A11 107.968913 108.080956 108.182454 108.283279 108.352672 A12 108.122848 108.125424 108.129824 108.107369 108.086619 A13 113.133241 112.971753 112.924778 112.871086 112.899874 A14 112.500742 112.618929 112.702961 112.799710 112.879644 A15 112.082901 112.109447 112.128289 112.159765 112.186811 A16 105.075530 105.233739 105.305881 105.365385 105.355294 A17 103.813231 103.690025 103.530440 103.421120 103.316645 A18 109.670404 109.640429 109.656527 109.615335 109.575388 A19 110.400594 110.411646 110.450951 110.470563 110.503507 A20 111.193115 111.201292 111.200701 111.211399 111.207811 A21 111.657916 111.618683 111.582583 111.555995 111.516192 A22 107.552611 107.552074 107.539012 107.527931 107.538358 A23 107.880578 107.910008 107.920223 107.931314 107.948769 A24 107.994562 107.987304 107.987813 107.984149 107.968053 D1 -178.444679 -177.952615 -177.652089 -177.354241 -177.243930 D2 60.012772 60.600353 60.961084 61.278240 61.337612 D3 -58.891335 -58.326439 -57.967501 -57.620979 -57.504627 D4 -58.200272 -57.721700 -57.461420 -57.160536 -57.083068 D5 -179.742820 -179.168731 -178.848246 -178.528055 -178.501526 D6 61.353073 61.904476 62.223169 62.572726 62.656235 D7 62.103090 62.558796 62.805077 63.075621 63.157190 D8 -59.439458 -58.888235 -58.581749 -58.291897 -58.261267 D9 -178.343565 -177.815027 -177.510334 -177.191116 -177.103507 D10 72.000224 75.600189 79.199841 82.799917 86.399840 D11 -46.888256 -43.463654 -39.984499 -36.492879 -32.958158 D12 -171.030244 -167.677750 -164.300016 -160.853526 -157.349222 D13 -165.073558 -161.697236 -158.259033 -154.793636 -151.251796 D14 76.037962 79.238921 82.556628 85.913568 89.390206 D15 -48.104026 -44.975176 -41.758889 -38.447079 -35.000858 D16 -48.128876 -44.620739 -41.066772 -37.500078 -33.867905 D17 -167.017356 -163.684582 -160.251111 -156.792874 -153.225903 D18 68.840657 72.101321 75.433372 78.846479 82.383033 D19 -56.638802 -56.397873 -56.123081 -56.027547 -55.963352 D20 62.656146 62.908893 63.192661 63.294067 63.390585 D21 -176.648524 -176.426311 -176.167050 -176.081156 -176.034853 D22 179.613278 -179.837010 -179.338250 -179.034895 -178.865907 D23 -61.091775 -60.530244 -60.022508 -59.713282 -59.511970 D24 59.603556 60.134552 60.617781 60.911495 61.062592 D25 62.767472 63.114948 63.435919 63.559758 63.581744 D26 -177.937580 -177.578286 -177.248338 -177.118628 -177.064319 D27 -57.242250 -56.913491 -56.608050 -56.493851 -56.489757 26 27 28 29 30 Eigenvalues -- -0.047829 -0.047262 -0.046709 -0.046194 -0.045742 R1 1.531772 1.532055 1.532313 1.532586 1.532796 R2 1.092185 1.092220 1.092246 1.092260 1.092309 R3 1.092506 1.092587 1.092709 1.092740 1.092767 R4 1.094038 1.093975 1.093984 1.094034 1.094029 R5 1.530291 1.532119 1.534144 1.535748 1.537612 R6 1.537630 1.537389 1.536993 1.536570 1.536021 R7 1.092371 1.092133 1.091877 1.091789 1.091604 R8 1.991889 1.991789 1.991879 1.991877 1.991809 R9 1.087238 1.087126 1.086904 1.086782 1.086640 R10 1.086356 1.086323 1.086233 1.086181 1.086120 R11 1.092468 1.092436 1.092437 1.092489 1.092434 R12 1.094307 1.094361 1.094324 1.094342 1.094342 R13 1.092524 1.092577 1.092585 1.092582 1.092618 A1 111.008374 110.999580 111.005129 110.984980 110.967732 A2 111.386160 111.384579 111.363937 111.351821 111.319925 A3 110.640947 110.665349 110.709155 110.766452 110.829466 A4 107.809269 107.797791 107.787371 107.791123 107.798681 A5 107.795236 107.788777 107.784324 107.767235 107.746330 A6 108.057213 108.060377 108.045125 108.032007 108.030703 A7 111.359364 111.279134 111.167838 111.101768 111.001763 A8 110.566153 110.572488 110.630757 110.711710 110.844086 A9 109.217946 109.133347 109.011634 108.840814 108.660098 A10 109.131935 109.309765 109.493626 109.719402 109.915102 A11 108.426214 108.457179 108.472686 108.473571 108.429809 A12 108.054910 108.005184 107.980716 107.904800 107.895667 A13 112.925157 113.009002 113.067624 113.162430 113.223534 A14 112.925277 112.985113 113.005069 113.014124 113.008813 A15 112.226862 112.278097 112.332563 112.405903 112.481749 A16 105.332974 105.226322 105.114021 104.947212 104.759489 A17 103.231091 103.201001 103.192310 103.231948 103.315676 A18 109.557104 109.479148 109.453628 109.388776 109.350118 A19 110.535188 110.561596 110.602512 110.626600 110.669092 A20 111.205274 111.211730 111.196712 111.210305 111.185565 A21 111.482623 111.454281 111.409582 111.378933 111.344227 A22 107.528876 107.544955 107.558417 107.560842 107.592262 A23 107.941297 107.950555 107.944748 107.930968 107.928541 A24 107.989840 107.960435 107.973134 107.977340 107.966907 D1 -177.134511 -177.162082 -177.212359 -177.278998 -177.434191 D2 61.358383 61.155022 60.906746 60.541992 60.114316 D3 -57.415342 -57.509227 -57.687346 -57.902236 -58.285862 D4 -56.985667 -57.034778 -57.108350 -57.191950 -57.370541 D5 -178.492773 -178.717674 -178.989245 -179.370960 -179.822034 D6 62.733502 62.618077 62.416663 62.184813 61.777789 D7 63.228999 63.199250 63.122167 63.052498 62.893423 D8 -58.278107 -58.483645 -58.758729 -59.126512 -59.558070 D9 -177.051833 -177.147894 -177.352821 -177.570739 -177.958248 D10 89.999900 93.599895 97.200015 100.799847 104.400104 D11 -29.380241 -25.745103 -22.055266 -18.312751 -14.507595 D12 -153.814314 -150.162381 -146.497361 -142.733335 -138.932522 D13 -147.661917 -143.985424 -140.259889 -136.446816 -132.611245 D14 92.957942 96.669578 100.484830 104.440586 108.481056 D15 -31.476131 -27.747700 -23.957265 -19.979998 -15.943872 D16 -30.187579 -26.453917 -22.645787 -18.796205 -14.886357 D17 -149.567720 -145.798915 -141.901068 -137.908803 -133.794056 D18 85.998207 89.783807 93.656837 97.670613 101.781016 D19 -56.006742 -56.108738 -56.280514 -56.500324 -56.765715 D20 63.354443 63.294125 63.156361 62.964290 62.750194 D21 -176.067929 -176.180605 -176.342958 -176.541266 -176.809096 D22 -178.820554 -178.945514 -179.140065 -179.484260 -179.847069 D23 -59.459369 -59.542651 -59.703190 -60.019645 -60.331160 D24 61.118260 60.982619 60.797492 60.474799 60.109550 D25 63.470950 63.239081 62.938144 62.511085 62.096952 D26 -177.167865 -177.358056 -177.624981 -178.024300 -178.387139 D27 -56.590237 -56.832786 -57.124300 -57.529856 -57.946429 31 32 33 34 35 Eigenvalues -- -0.045376 -0.045112 -0.044961 -0.044932 -0.045024 R1 1.533098 1.533246 1.533604 1.533744 1.534073 R2 1.092315 1.092381 1.092358 1.092447 1.092421 R3 1.092768 1.092719 1.092705 1.092617 1.092573 R4 1.094120 1.094193 1.094231 1.094382 1.094373 R5 1.538716 1.539798 1.540247 1.540446 1.540054 R6 1.535487 1.534818 1.534273 1.533537 1.532992 R7 1.091592 1.091596 1.091626 1.091746 1.091894 R8 1.991901 1.991850 1.991821 1.991756 1.991842 R9 1.086478 1.086403 1.086305 1.086218 1.086202 R10 1.086128 1.086130 1.086179 1.086296 1.086364 R11 1.092458 1.092446 1.092414 1.092419 1.092370 R12 1.094309 1.094335 1.094301 1.094309 1.094323 R13 1.092628 1.092617 1.092659 1.092633 1.092640 A1 110.930292 110.896659 110.848798 110.805590 110.752476 A2 111.294915 111.264634 111.220102 111.206676 111.154424 A3 110.907926 110.996845 111.077479 111.178161 111.258289 A4 107.814820 107.830125 107.855854 107.876263 107.897422 A5 107.733132 107.691822 107.691046 107.632442 107.631705 A6 108.010834 108.010266 107.997767 107.989138 107.995326 A7 110.936637 110.855737 110.778513 110.694841 110.610840 A8 111.004470 111.191055 111.400169 111.605699 111.827237 A9 108.424248 108.194008 107.951958 107.709731 107.492680 A10 110.149432 110.364980 110.565462 110.771141 110.939032 A11 108.388167 108.303219 108.230397 108.121936 108.021120 A12 107.831496 107.811241 107.776237 107.779171 107.770136 A13 113.295596 113.343018 113.377977 113.388608 113.379727 A14 112.975904 112.926138 112.866353 112.786516 112.697040 A15 112.566503 112.657078 112.738977 112.824217 112.901521 A16 104.543470 104.324744 104.096121 103.887756 103.691082 A17 103.437517 103.597700 103.784522 103.993427 104.205471 A18 109.311541 109.275927 109.256848 109.239589 109.246483 A19 110.705831 110.741948 110.785421 110.828446 110.865650 A20 111.192371 111.173539 111.166432 111.139394 111.124160 A21 111.293205 111.273734 111.219160 111.203490 111.160140 A22 107.599966 107.621514 107.645667 107.655704 107.685942 A23 107.908937 107.894253 107.883237 107.861795 107.859297 A24 107.987030 107.982829 107.989387 108.000648 107.995882 D1 -177.584629 -177.797130 -177.998868 -178.253603 -178.487258 D2 59.597437 59.033918 58.480550 57.873207 57.323184 D3 -58.673457 -59.179256 -59.661667 -60.240976 -60.772007 D4 -57.542446 -57.778355 -58.009245 -58.275990 -58.552908 D5 179.639620 179.052694 178.470173 177.850820 177.257533 D6 61.368726 60.839520 60.327956 59.736637 59.162343 D7 62.732544 62.535598 62.313360 62.094678 61.844453 D8 -60.085391 -60.633354 -61.207222 -61.778512 -62.345105 D9 -178.356285 -178.846528 -179.349439 -179.892695 179.559704 D10 107.999995 111.600157 115.200148 118.800165 122.400138 D11 -10.653852 -6.766723 -2.851352 1.068414 4.992365 D12 -135.068452 -131.166163 -127.242891 -123.304237 -119.379755 D13 -128.688991 -124.755657 -120.800342 -116.849033 -112.903192 D14 112.657162 116.877464 121.148157 125.419216 129.689034 D15 -11.757438 -7.521977 -3.243381 1.046565 5.316914 D16 -10.932907 -6.951630 -2.967784 1.039373 5.009233 D17 -129.586754 -125.318509 -121.019285 -116.692378 -112.398540 D18 105.998646 110.282050 114.589177 118.934971 123.229339 D19 -57.072025 -57.420767 -57.747600 -58.114502 -58.438303 D20 62.482238 62.172089 61.899694 61.556105 61.284951 D21 -177.081502 -177.422981 -177.728817 -178.087010 -178.403731 D22 179.656554 179.129408 178.610740 178.055366 177.556048 D23 -60.789183 -61.277736 -61.741965 -62.274026 -62.720698 D24 59.647077 59.127194 58.629523 58.082859 57.590620 D25 61.557031 61.023146 60.500262 59.958054 59.491128 D26 -178.888706 -179.383998 -179.852443 179.628661 179.214382 D27 -58.452446 -58.979068 -59.480954 -60.014454 -60.474300 36 37 38 39 40 Eigenvalues -- -0.045233 -0.045548 -0.045953 -0.046430 -0.046957 R1 1.534326 1.534598 1.534866 1.535167 1.535421 R2 1.092456 1.092486 1.092456 1.092499 1.092472 R3 1.092503 1.092423 1.092391 1.092308 1.092289 R4 1.094501 1.094516 1.094597 1.094633 1.094647 R5 1.539269 1.538137 1.536698 1.535082 1.533318 R6 1.532315 1.531791 1.531224 1.530792 1.530420 R7 1.092077 1.092321 1.092564 1.092813 1.093120 R8 1.991784 1.991720 1.991693 1.991689 1.991561 R9 1.086164 1.086151 1.086190 1.086225 1.086270 R10 1.086527 1.086688 1.086854 1.087034 1.087213 R11 1.092345 1.092312 1.092278 1.092261 1.092229 R12 1.094307 1.094352 1.094348 1.094354 1.094379 R13 1.092644 1.092576 1.092562 1.092472 1.092398 A1 110.702170 110.651020 110.609766 110.561860 110.525398 A2 111.147866 111.125380 111.120411 111.132682 111.147974 A3 111.344951 111.416824 111.474256 111.517094 111.544814 A4 107.923977 107.935829 107.959164 107.971540 107.977681 A5 107.592654 107.567101 107.549715 107.522247 107.510192 A6 107.976139 107.991351 107.973472 107.980509 107.979180 A7 110.514952 110.417714 110.292217 110.172001 110.030178 A8 112.019101 112.199080 112.339415 112.444182 112.499629 A9 107.289855 107.131004 107.010909 106.931627 106.900545 A10 111.105551 111.249887 111.380846 111.503400 111.619942 A11 107.912386 107.794563 107.697328 107.596001 107.521439 A12 107.798042 107.827086 107.882746 107.942587 108.010341 A13 113.345952 113.302290 113.230281 113.148959 113.066963 A14 112.614000 112.506440 112.430356 112.346552 112.277602 A15 112.961781 113.024765 113.051932 113.080913 113.076882 A16 103.522543 103.398494 103.302608 103.250303 103.235785 A17 104.425872 104.620420 104.811522 104.969148 105.106331 A18 109.254763 109.278678 109.313097 109.353944 109.399802 A19 110.902984 110.934557 110.955022 110.975172 110.983479 A20 111.103247 111.075705 111.054307 111.023319 110.995235 A21 111.133361 111.107542 111.096705 111.080057 111.083299 A22 107.699701 107.710410 107.733294 107.732766 107.749029 A23 107.842665 107.845752 107.833381 107.843097 107.845412 A24 108.009876 108.019267 108.021308 108.041206 108.040135 D1 -178.762682 -178.976168 -179.211881 -179.377071 -179.560087 D2 56.762454 56.301581 55.886196 55.574661 55.306246 D3 -61.349661 -61.848788 -62.336249 -62.730300 -63.093375 D4 -58.832650 -59.079940 -59.316895 -59.490188 -59.679596 D5 176.692485 176.197809 175.781182 175.461544 175.186737 D6 58.580371 58.047440 57.558737 57.156583 56.787116 D7 61.594615 61.400105 61.176054 61.049276 60.887576 D8 -62.880249 -63.322146 -63.725869 -63.998991 -64.246091 D9 179.007636 178.527485 178.051686 177.696047 177.354288 D10 126.000185 129.600140 133.200138 136.800131 140.400177 D11 8.891510 12.755819 16.580278 20.359413 24.079785 D12 -115.473395 -111.605385 -107.788000 -104.019814 -100.302891 D13 -109.004268 -105.137322 -101.352261 -97.615785 -93.964242 D14 133.887056 138.018356 142.027879 145.943496 149.715367 D15 9.522152 13.657153 17.659601 21.564270 25.332691 D16 8.971097 12.883835 16.751715 20.568579 24.323097 D17 -108.137579 -103.960487 -99.868146 -95.872139 -91.997295 D18 127.497517 131.678310 135.763576 139.748634 143.620029 D19 -58.767888 -59.040804 -59.318021 -59.544226 -59.760777 D20 60.983623 60.726918 60.477929 60.243907 60.034748 D21 -178.719461 -179.000163 -179.268212 -179.509025 -179.736185 D22 177.086179 176.697856 176.380631 176.139864 175.978978 D23 -63.162310 -63.534422 -63.823418 -64.072003 -64.225496 D24 57.134606 56.738497 56.430440 56.175065 56.003571 D25 59.041569 58.696340 58.388325 58.163691 57.984514 D26 178.793081 178.464062 178.184276 177.951824 177.780039 D27 -60.910003 -61.263018 -61.561866 -61.801107 -61.990894 41 42 43 44 45 Eigenvalues -- -0.047510 -0.048063 -0.048593 -0.049075 -0.049488 R1 1.535697 1.535971 1.536216 1.536500 1.536759 R2 1.092462 1.092448 1.092407 1.092391 1.092350 R3 1.092254 1.092264 1.092281 1.092301 1.092369 R4 1.094647 1.094629 1.094590 1.094537 1.094447 R5 1.531551 1.529751 1.528125 1.526622 1.525348 R6 1.530100 1.529885 1.529752 1.529683 1.529712 R7 1.093388 1.093667 1.093931 1.094151 1.094359 R8 1.991487 1.991526 1.991348 1.991323 1.991282 R9 1.086351 1.086383 1.086449 1.086509 1.086548 R10 1.087381 1.087557 1.087745 1.087871 1.088029 R11 1.092216 1.092183 1.092189 1.092175 1.092189 R12 1.094397 1.094423 1.094448 1.094480 1.094490 R13 1.092268 1.092151 1.091952 1.091748 1.091519 A1 110.487753 110.459145 110.436382 110.411340 110.397327 A2 111.179210 111.224252 111.276146 111.342631 111.414661 A3 111.553339 111.548097 111.519470 111.482426 111.426462 A4 107.983658 107.976719 107.971170 107.959749 107.938128 A5 107.500986 107.491865 107.496586 107.500109 107.515201 A6 107.979766 107.983467 107.983344 107.985998 107.989818 A7 109.877133 109.696446 109.513059 109.309781 109.094318 A8 112.508818 112.457929 112.361626 112.208688 112.012226 A9 106.917241 106.980844 107.085324 107.223980 107.397600 A10 111.721423 111.836422 111.937844 112.061028 112.190685 A11 107.463476 107.437609 107.428185 107.449229 107.488779 A12 108.092143 108.175311 108.267950 108.354921 108.440956 A13 112.987909 112.930131 112.896241 112.895920 112.945257 A14 112.219778 112.163167 112.124158 112.092298 112.070343 A15 113.059934 113.025064 112.966403 112.883426 112.780025 A16 103.259070 103.311696 103.396510 103.499722 103.617215 A17 105.205842 105.265002 105.293073 105.280021 105.228972 A18 109.445374 109.498948 109.534813 109.577774 109.604488 A19 110.979110 110.967156 110.937428 110.896200 110.844232 A20 110.967498 110.937429 110.906414 110.882586 110.856806 A21 111.087359 111.110140 111.144821 111.189659 111.249499 A22 107.749218 107.756159 107.750212 107.747040 107.740704 A23 107.860871 107.875309 107.895718 107.923821 107.945227 A24 108.054041 108.052886 108.065672 108.061746 108.065076 D1 -179.677301 -179.760138 -179.772757 -179.704637 -179.576545 D2 55.166117 55.107502 55.170958 55.340865 55.599716 D3 -63.349447 -63.521287 -63.582578 -63.519288 -63.362311 D4 -59.793779 -59.874833 -59.875594 -59.794986 -59.656275 D5 175.049639 174.992807 175.068121 175.250516 175.519987 D6 56.534075 56.364018 56.314585 56.390362 56.557959 D7 60.801437 60.752518 60.767722 60.872084 61.026791 D8 -64.355145 -64.379842 -64.288563 -64.082414 -63.796948 D9 177.129290 176.991369 176.957901 177.057433 177.241025 D10 144.000162 147.600173 151.200122 154.800166 158.400005 D11 27.741860 31.351370 34.892128 38.382549 41.814897 D12 -96.642606 -93.032562 -89.462976 -85.940056 -82.445654 D13 -90.392708 -86.910335 -83.498852 -80.159549 -76.880637 D14 153.348990 156.840863 160.193154 163.422834 166.534254 D15 28.964523 32.456931 35.838050 39.100229 42.273704 D16 28.016407 31.650177 35.227527 38.758262 42.244032 D17 -88.241895 -84.598626 -81.080466 -77.659355 -74.341076 D18 147.373639 151.017442 154.564429 158.018040 161.398373 D19 -59.935534 -60.042721 -60.124440 -60.096471 -60.023148 D20 59.838997 59.712784 59.583552 59.564768 59.579178 D21 -179.930232 179.937177 179.826467 179.816678 179.857944 D22 175.921573 176.003812 176.160070 176.478379 176.885534 D23 -64.303897 -64.240682 -64.131939 -63.860382 -63.512140 D24 55.926874 55.983710 56.110976 56.391528 56.766625 D25 57.888059 57.882603 57.932178 58.096067 58.321432 D26 177.662589 177.638109 177.640170 177.757306 177.923758 D27 -62.106640 -62.137499 -62.116915 -61.990784 -61.797476 46 47 48 49 50 Eigenvalues -- -0.049814 -0.050040 -0.050154 -0.050152 -0.050031 R1 1.537059 1.537355 1.537650 1.537950 1.538251 R2 1.092307 1.092275 1.092219 1.092186 1.092152 R3 1.092428 1.092508 1.092630 1.092705 1.092859 R4 1.094374 1.094243 1.094129 1.094013 1.093841 R5 1.524249 1.523474 1.522928 1.522716 1.522804 R6 1.529776 1.529899 1.530052 1.530242 1.530445 R7 1.094541 1.094655 1.094776 1.094848 1.094874 R8 1.991251 1.991264 1.991215 1.991167 1.991292 R9 1.086592 1.086635 1.086646 1.086657 1.086652 R10 1.088146 1.088244 1.088339 1.088397 1.088426 R11 1.092177 1.092223 1.092219 1.092247 1.092295 R12 1.094551 1.094517 1.094583 1.094548 1.094560 R13 1.091248 1.090996 1.090696 1.090452 1.090155 A1 110.385069 110.371297 110.369310 110.365849 110.368195 A2 111.493549 111.578284 111.660819 111.744899 111.821434 A3 111.361752 111.286003 111.207598 111.118831 111.034439 A4 107.921078 107.892008 107.862057 107.838315 107.795608 A5 107.529502 107.556145 107.586025 107.612725 107.663944 A6 107.990016 107.996925 107.994405 107.999632 107.996987 A7 108.869923 108.636495 108.408845 108.185393 107.966122 A8 111.779689 111.523016 111.246779 110.970073 110.692188 A9 107.581241 107.790300 107.986198 108.185971 108.372023 A10 112.338046 112.498755 112.673008 112.857153 113.054563 A11 107.556566 107.630818 107.727439 107.827204 107.932037 A12 108.517253 108.581950 108.636405 108.668652 108.690909 A13 113.039116 113.189114 113.383445 113.629078 113.907225 A14 112.056263 112.043050 112.041514 112.038012 112.048000 A15 112.651785 112.512925 112.351464 112.182351 112.006400 A16 103.746421 103.875678 104.011222 104.146660 104.269597 A17 105.142640 105.020019 104.866226 104.677389 104.465051 A18 109.626941 109.636614 109.635841 109.625056 109.606180 A19 110.778852 110.706458 110.625077 110.540885 110.449807 A20 110.835449 110.825617 110.813249 110.817344 110.825086 A21 111.319429 111.388915 111.472476 111.543383 111.622597 A22 107.733116 107.732266 107.720450 107.731405 107.719536 A23 107.985663 108.003141 108.050367 108.071676 108.110917 A24 108.049321 108.045472 108.019896 107.996719 107.972720 D1 -179.337167 -179.010417 -178.566591 -178.012299 -177.390466 D2 55.975448 56.440618 57.010499 57.671483 58.377283 D3 -63.060953 -62.656757 -62.114264 -61.454389 -60.727089 D4 -59.394849 -59.058339 -58.599372 -58.022025 -57.402075 D5 175.917766 176.392696 176.977717 177.661757 178.365674 D6 56.881365 57.295321 57.852954 58.535885 59.261302 D7 61.298192 61.649522 62.107776 62.688029 63.298533 D8 -63.389193 -62.899443 -62.315135 -61.628189 -60.933719 D9 177.574406 178.003182 178.560103 179.245939 179.961909 D10 161.999899 165.599883 169.199838 172.799854 176.399825 D11 45.197038 48.540240 51.836041 55.096384 58.338073 D12 -78.983052 -75.535358 -72.113500 -68.707265 -65.314910 D13 -73.641645 -70.430270 -67.229972 -64.020182 -60.800038 D14 169.555494 172.510088 175.406232 178.276348 -178.861791 D15 45.375405 48.434490 51.456691 54.472699 57.485227 D16 45.707866 49.143648 52.580574 56.009816 59.450953 D17 -71.094995 -67.915994 -64.783222 -61.693655 -58.610799 D18 164.724915 168.008407 171.267237 174.502696 177.736218 D19 -59.779850 -59.499791 -59.043501 -58.530821 -57.932762 D20 59.756292 59.981724 60.362363 60.836830 61.366191 D21 -179.952499 -179.692073 -179.296189 -178.800711 -178.243230 D22 177.487483 178.145365 178.975841 179.850010 -179.204577 D23 -62.976375 -62.373120 -61.618295 -60.782338 -59.905624 D24 57.314833 57.953083 58.723153 59.580120 60.484954 D25 58.700763 59.125716 59.691948 60.304688 60.978834 D26 178.236905 178.607230 179.097812 179.672340 -179.722213 D27 -61.471886 -61.066567 -60.560739 -59.965202 -59.331635 51 52 53 54 55 Eigenvalues -- -0.049793 -0.049444 -0.048989 -0.048439 -0.047805 R1 1.538484 1.538742 1.538905 1.539022 1.539101 R2 1.092112 1.092107 1.092062 1.092109 1.092069 R3 1.092964 1.093090 1.093225 1.093325 1.093451 R4 1.093739 1.093582 1.093490 1.093371 1.093289 R5 1.523207 1.523883 1.524946 1.526189 1.527895 R6 1.530675 1.530889 1.531142 1.531356 1.531559 R7 1.094889 1.094876 1.094809 1.094755 1.094711 R8 1.991346 1.991541 1.991682 1.991853 1.992049 R9 1.086636 1.086613 1.086587 1.086548 1.086479 R10 1.088455 1.088429 1.088365 1.088304 1.088183 R11 1.092306 1.092360 1.092408 1.092424 1.092494 R12 1.094512 1.094453 1.094356 1.094249 1.094099 R13 1.089952 1.089734 1.089561 1.089444 1.089337 A1 110.382140 110.392766 110.416284 110.440480 110.471781 A2 111.894286 111.958453 112.011327 112.054429 112.085592 A3 110.940453 110.851240 110.764931 110.686779 110.607167 A4 107.774099 107.735490 107.714508 107.680980 107.661725 A5 107.696454 107.744915 107.794629 107.829412 107.886753 A6 107.993581 107.999162 107.981534 107.992045 107.973044 A7 107.771661 107.592069 107.457031 107.340369 107.266857 A8 110.433195 110.191088 109.974118 109.786608 109.617665 A9 108.542678 108.687928 108.820415 108.911588 108.996426 A10 113.256106 113.465880 113.681367 113.888232 114.128706 A11 108.027433 108.122237 108.176327 108.241023 108.247233 A12 108.687504 108.667376 108.623072 108.567707 108.479910 A13 114.222549 114.553484 114.889083 115.242978 115.583920 A14 112.050362 112.074490 112.082445 112.118735 112.128080 A15 111.831728 111.654779 111.506260 111.340703 111.230675 A16 104.394179 104.500381 104.604935 104.689282 104.753909 A17 104.229554 103.978479 103.717794 103.452172 103.187216 A18 109.574083 109.534540 109.484978 109.424990 109.364273 A19 110.361803 110.272008 110.182826 110.101395 110.008048 A20 110.845199 110.872495 110.908443 110.949536 110.999967 A21 111.686595 111.743362 111.791515 111.828339 111.865440 A22 107.736186 107.741879 107.755504 107.774137 107.791618 A23 108.133303 108.157750 108.178844 108.192614 108.200385 A24 107.937380 107.912741 107.883091 107.854338 107.835021 D1 -176.693293 -175.973264 -175.298245 -174.660716 -174.104929 D2 59.120849 59.853735 60.487530 61.063035 61.475441 D3 -59.931354 -59.119594 -58.384068 -57.685608 -57.117990 D4 -56.674515 -55.953635 -55.254095 -54.613885 -54.040351 D5 179.139626 179.873364 -179.468320 -178.890134 -178.459980 D6 60.087423 60.900035 61.660081 62.361223 62.946588 D7 64.006347 64.716196 65.369321 65.997952 66.513163 D8 -60.179511 -59.456805 -58.844904 -58.278297 -57.906466 D9 -179.231714 -178.430134 -177.716502 -177.026940 -176.499898 D10 179.999857 -176.400143 -172.800139 -169.200162 -165.600132 D11 61.553809 64.762403 67.977487 71.179704 74.433901 D12 -61.927200 -58.552301 -55.167775 -51.791401 -48.383982 D13 -57.535605 -54.234327 -50.866471 -47.454509 -43.967254 D14 -175.981653 -173.071781 -170.088844 -167.074642 -163.933221 D15 60.537338 63.613516 66.765894 69.954253 73.248895 D16 62.902761 66.377357 69.865024 73.386116 76.922391 D17 -55.543287 -52.460096 -49.357349 -46.234017 -43.043576 D18 -179.024296 -175.774800 -172.502612 -169.205122 -165.861459 D19 -57.287368 -56.710258 -56.175680 -55.763149 -55.454637 D20 61.988453 62.532222 63.049223 63.458609 63.760712 D21 -177.608948 -177.039426 -176.502817 -176.076721 -175.739135 D22 -178.260350 -177.420992 -176.702821 -176.144865 -175.781664 D23 -58.984529 -58.178511 -57.477917 -56.923107 -56.566315 D24 61.418070 62.249840 62.970042 63.541563 63.933838 D25 61.676860 62.275615 62.816911 63.197225 63.458129 D26 -179.047319 -178.481905 -177.958185 -177.581016 -177.326522 D27 -58.644720 -58.053553 -57.510225 -57.116346 -56.826369 56 57 58 59 60 Eigenvalues -- -0.047101 -0.046347 -0.045561 -0.044767 -0.043992 R1 1.539055 1.538988 1.538823 1.538573 1.538289 R2 1.092110 1.092121 1.092150 1.092187 1.092219 R3 1.093527 1.093603 1.093617 1.093658 1.093606 R4 1.093237 1.093200 1.093212 1.093234 1.093300 R5 1.529826 1.531947 1.534353 1.536795 1.539342 R6 1.531769 1.531923 1.532101 1.532184 1.532290 R7 1.094602 1.094580 1.094490 1.094453 1.094462 R8 1.992330 1.992645 1.992879 1.993175 1.993411 R9 1.086417 1.086330 1.086241 1.086153 1.086035 R10 1.088034 1.087854 1.087645 1.087413 1.087173 R11 1.092530 1.092566 1.092618 1.092635 1.092672 R12 1.093930 1.093753 1.093537 1.093329 1.093104 R13 1.089285 1.089253 1.089243 1.089283 1.089313 A1 110.503938 110.541511 110.574245 110.613646 110.650476 A2 112.104964 112.114878 112.111031 112.098628 112.072832 A3 110.545795 110.485706 110.442651 110.412015 110.387809 A4 107.642769 107.627484 107.622445 107.615772 107.622364 A5 107.918853 107.958679 107.980377 108.004464 108.011471 A6 107.970863 107.960431 107.959209 107.946295 107.946903 A7 107.236852 107.244852 107.311593 107.409787 107.556997 A8 109.488508 109.394270 109.335324 109.324511 109.351809 A9 109.038346 109.056246 109.038665 108.989728 108.910448 A10 114.351760 114.599448 114.837021 115.083574 115.321664 A11 108.239854 108.179520 108.084698 107.938362 107.756063 A12 108.380196 108.256891 108.116547 107.965839 107.797942 A13 115.928082 116.242089 116.543728 116.806396 117.034430 A14 112.152102 112.164979 112.181743 112.179908 112.181607 A15 111.127555 111.063764 111.025422 111.024293 111.053371 A16 104.788096 104.796233 104.760484 104.702716 104.587887 A17 102.931716 102.698549 102.500989 102.337211 102.229345 A18 109.294632 109.229304 109.152466 109.086652 109.023601 A19 109.924497 109.840004 109.756017 109.680871 109.604573 A20 111.052996 111.108995 111.167071 111.226662 111.281237 A21 111.888189 111.908106 111.922565 111.930820 111.936166 A22 107.812467 107.833681 107.854502 107.877084 107.900582 A23 108.208139 108.210919 108.207793 108.204233 108.194693 A24 107.814634 107.799645 107.793851 107.782515 107.785518 D1 -173.667917 -173.298559 -173.105772 -172.958500 -172.957924 D2 61.737741 61.856044 61.750123 61.536064 61.127417 D3 -56.684072 -56.372201 -56.264198 -56.261917 -56.438288 D4 -53.592429 -53.210063 -53.003760 -52.846190 -52.829216 D5 -178.186770 -178.055460 -178.147866 -178.351626 -178.743875 D6 63.391416 63.716295 63.837814 63.850393 63.690420 D7 66.928872 67.263068 67.435492 67.547212 67.531041 D8 -57.665469 -57.582329 -57.708614 -57.958224 -58.383619 D9 -176.087283 -175.810573 -175.722934 -175.756205 -175.949324 D10 -162.000133 -158.400156 -154.800166 -151.200173 -147.600150 D11 77.710749 81.050816 84.453939 87.930689 91.508506 D12 -44.958449 -41.496323 -37.977734 -34.413658 -30.776563 D13 -40.409819 -36.764425 -33.036462 -29.215317 -25.310147 D14 -160.698937 -157.313453 -153.782357 -150.084455 -146.201491 D15 76.631865 80.139408 83.785970 87.571197 91.513440 D16 80.492978 84.099114 87.733710 91.415462 95.126103 D17 -39.796140 -36.449915 -33.012185 -29.453676 -25.765241 D18 -162.465337 -158.997054 -155.443858 -151.798023 -148.050310 D19 -55.244358 -55.201464 -55.249827 -55.404225 -55.612730 D20 63.976616 64.026749 63.986659 63.849265 63.654908 D21 -175.496976 -175.413471 -175.410627 -175.515285 -175.663974 D22 -175.589083 -175.654768 -175.907273 -176.350197 -176.936941 D23 -56.368109 -56.426555 -56.670787 -57.096707 -57.669303 D24 64.158298 64.133225 63.931927 63.538743 63.011815 D25 63.585828 63.524340 63.340045 63.034063 62.649673 D26 -177.193199 -177.247447 -177.423469 -177.712448 -178.082689 D27 -56.666791 -56.687667 -56.820755 -57.076998 -57.401571 61 62 63 64 65 Eigenvalues -- -0.043260 -0.042598 -0.042031 -0.041582 -0.041270 R1 1.537885 1.537515 1.537053 1.536641 1.536168 R2 1.092258 1.092295 1.092325 1.092366 1.092390 R3 1.093602 1.093512 1.093447 1.093336 1.093217 R4 1.093371 1.093473 1.093580 1.093709 1.093833 R5 1.541826 1.544129 1.546193 1.547864 1.549041 R6 1.532280 1.532288 1.532165 1.532052 1.531817 R7 1.094444 1.094513 1.094606 1.094747 1.094981 R8 1.993664 1.993856 1.994090 1.994206 1.994472 R9 1.085915 1.085806 1.085685 1.085616 1.085515 R10 1.086949 1.086704 1.086512 1.086290 1.086149 R11 1.092686 1.092711 1.092711 1.092713 1.092701 R12 1.092880 1.092649 1.092445 1.092245 1.092060 R13 1.089406 1.089489 1.089615 1.089749 1.089904 A1 110.686233 110.721709 110.750768 110.780869 110.800977 A2 112.038446 111.989380 111.934253 111.865961 111.793667 A3 110.392309 110.400282 110.438647 110.488009 110.550660 A4 107.622421 107.636691 107.645856 107.663297 107.684467 A5 108.016870 108.006333 107.993235 107.961340 107.931044 A6 107.935686 107.938011 107.929182 107.931830 107.929934 A7 107.738305 107.952966 108.209536 108.485986 108.795233 A8 109.432396 109.550516 109.724196 109.928586 110.185352 A9 108.795981 108.651074 108.471929 108.259803 108.022781 A10 115.545508 115.759038 115.940259 116.101926 116.225694 A11 107.533106 107.273374 106.970217 106.646738 106.289357 A12 107.625994 107.452919 107.282715 107.124588 106.966280 A13 117.228399 117.367377 117.466907 117.510686 117.516691 A14 112.169012 112.150655 112.125568 112.086382 112.043836 A15 111.110404 111.191419 111.291286 111.404906 111.534340 A16 104.447383 104.262979 104.049614 103.813805 103.554106 A17 102.165547 102.169792 102.227982 102.351396 102.517029 A18 108.965691 108.925872 108.891740 108.877679 108.872138 A19 109.541637 109.483493 109.440247 109.405761 109.386003 A20 111.335298 111.375840 111.413531 111.439180 111.458499 A21 111.938147 111.938774 111.938642 111.938607 111.929569 A22 107.927751 107.952776 107.979397 108.003231 108.029856 A23 108.181535 108.168378 108.153489 108.139259 108.126672 A24 107.778733 107.784441 107.778699 107.778358 107.774501 D1 -173.033770 -173.206712 -173.415396 -173.682558 -173.875541 D2 60.599477 59.934852 59.201486 58.389684 57.628002 D3 -56.739486 -57.179818 -57.703608 -58.317839 -58.895238 D4 -52.903495 -53.066893 -53.281037 -53.551308 -53.752217 D5 -179.270249 -179.925329 179.335846 178.520933 177.751326 D6 63.390789 62.960000 62.430752 61.813411 61.228086 D7 67.422654 67.234940 66.999111 66.720392 66.511593 D8 -58.944099 -59.623496 -60.384006 -61.207367 -61.984864 D9 -176.283061 -176.738166 -177.289100 -177.914890 -178.508104 D10 -144.000143 -140.399863 -136.799760 -133.199820 -129.599781 D11 95.159864 98.919668 102.755607 106.677035 110.662200 D12 -27.082649 -23.316961 -19.491357 -15.606148 -11.677359 D13 -21.314264 -17.243545 -13.081159 -8.866502 -4.571809 D14 -142.154257 -137.924015 -133.525792 -128.989647 -124.309829 D15 95.603230 99.839356 104.227245 108.727170 113.350613 D16 98.881936 102.676433 106.513178 110.390392 114.299973 D17 -21.958057 -18.004036 -13.931455 -9.732753 -5.438047 D18 -144.200570 -140.240665 -136.178419 -132.015936 -127.777605 D19 -55.911033 -56.241075 -56.619495 -56.994041 -57.338734 D20 63.383540 63.072336 62.722555 62.371304 62.058964 D21 -175.904825 -176.179854 -176.510639 -176.844334 -177.154350 D22 -177.693483 -178.553674 -179.546270 179.418880 178.344595 D23 -58.398910 -59.240263 -60.204220 -61.215774 -62.257707 D24 62.312725 61.507547 60.562586 59.568588 58.528979 D25 62.160941 61.624091 61.029531 60.422307 59.842263 D26 -178.544486 -179.062499 -179.628419 179.787652 179.239960 D27 -57.832851 -58.314688 -58.861614 -59.427986 -59.973354 66 67 68 69 70 Eigenvalues -- -0.041110 -0.041108 -0.041265 -0.041576 -0.042030 R1 1.535725 1.535314 1.534926 1.534558 1.534236 R2 1.092425 1.092438 1.092451 1.092459 1.092454 R3 1.093103 1.092979 1.092861 1.092749 1.092647 R4 1.093956 1.094056 1.094144 1.094210 1.094251 R5 1.549672 1.549600 1.548976 1.547672 1.545962 R6 1.531529 1.531201 1.530829 1.530469 1.530100 R7 1.095238 1.095612 1.096033 1.096521 1.097058 R8 1.994636 1.995029 1.995343 1.995707 1.996125 R9 1.085475 1.085455 1.085478 1.085543 1.085636 R10 1.086010 1.085923 1.085866 1.085823 1.085836 R11 1.092686 1.092673 1.092644 1.092617 1.092568 R12 1.091878 1.091702 1.091559 1.091420 1.091314 R13 1.090090 1.090294 1.090507 1.090751 1.090976 A1 110.823095 110.830456 110.835840 110.834412 110.833842 A2 111.714110 111.630613 111.550146 111.469191 111.397925 A3 110.625427 110.714866 110.805511 110.903626 110.984313 A4 107.704942 107.726397 107.748138 107.769418 107.793023 A5 107.888818 107.849461 107.807152 107.762630 107.727788 A6 107.933358 107.937224 107.941348 107.947955 107.949884 A7 109.111789 109.455362 109.795819 110.151633 110.480640 A8 110.458782 110.765971 111.078803 111.407811 111.714840 A9 107.773502 107.511728 107.256097 107.000266 106.785814 A10 116.312937 116.359644 116.356051 116.310472 116.214744 A11 105.918888 105.519883 105.125061 104.725291 104.344811 A12 106.837505 106.718128 106.632223 106.554341 106.521659 A13 117.470217 117.389839 117.269521 117.101593 116.927386 A14 111.987379 111.925974 111.856264 111.787836 111.706577 A15 111.671875 111.806778 111.937980 112.062745 112.181924 A16 103.288291 103.027570 102.780144 102.566256 102.376667 A17 102.737525 102.980713 103.251766 103.528857 103.804679 A18 108.881071 108.906029 108.944961 109.000112 109.057456 A19 109.380488 109.390688 109.415718 109.456203 109.506789 A20 111.463641 111.461576 111.450407 111.438643 111.417892 A21 111.921373 111.904805 111.886223 111.855944 111.828792 A22 108.056985 108.083118 108.106386 108.127961 108.145839 A23 108.113458 108.099895 108.089733 108.079161 108.072192 A24 107.769950 107.766743 107.759293 107.750761 107.737948 D1 -174.098071 -174.293768 -174.476694 -174.591838 -174.711243 D2 56.852853 56.096735 55.402404 54.791297 54.269966 D3 -59.522013 -60.150297 -60.761442 -61.305439 -61.824558 D4 -53.987067 -54.206511 -54.412076 -54.555309 -54.692751 D5 176.963858 176.183993 175.467022 174.827825 174.288459 D6 60.588991 59.936960 59.303176 58.731090 58.193935 D7 66.278888 66.069349 65.876696 65.754101 65.625899 D8 -62.770188 -63.540147 -64.244206 -64.862765 -65.392892 D9 -179.145054 -179.787180 179.591948 179.040499 178.512584 D10 -125.999756 -122.399836 -118.799748 -115.199724 -111.599802 D11 114.705488 118.768714 122.847262 126.910640 130.951964 D12 -7.705112 -3.728271 0.254464 4.204637 8.143477 D13 -0.264797 4.091184 8.422881 12.765931 17.019023 D14 -119.559553 -114.740267 -109.930109 -105.123705 -100.429211 D15 118.029846 122.762749 127.477093 132.170292 136.762303 D16 118.229288 122.177432 126.120730 130.062642 133.961658 D17 -1.065467 3.345981 7.767739 12.173006 16.513425 D18 -123.476068 -119.151003 -114.825058 -110.532997 -106.295062 D19 -57.689965 -58.057467 -58.380668 -58.679276 -58.928054 D20 61.741097 61.411432 61.126461 60.873682 60.667085 D21 -177.480161 -177.826942 -178.142247 -178.435259 -178.691617 D22 177.257089 176.108119 175.033378 173.972787 173.055710 D23 -63.311849 -64.422981 -65.459493 -66.474254 -67.349151 D24 57.466893 56.338644 55.271799 54.216804 53.292147 D25 59.265628 58.679868 58.166825 57.690280 57.327234 D26 178.696690 178.148767 177.673954 177.243239 176.922373 D27 -60.524568 -61.089607 -61.594754 -62.065703 -62.436329 71 72 73 74 75 Eigenvalues -- -0.042609 -0.043289 -0.044042 -0.044839 -0.045650 R1 1.533896 1.533627 1.533308 1.533057 1.532758 R2 1.092459 1.092451 1.092410 1.092412 1.092378 R3 1.092576 1.092517 1.092469 1.092467 1.092450 R4 1.094246 1.094218 1.094171 1.094056 1.093964 R5 1.543667 1.541101 1.538435 1.535715 1.533140 R6 1.529723 1.529373 1.529110 1.528951 1.528884 R7 1.097646 1.098207 1.098792 1.099320 1.099784 R8 1.996529 1.996986 1.997423 1.997752 1.997948 R9 1.085779 1.085923 1.086084 1.086267 1.086434 R10 1.085850 1.085898 1.085965 1.086017 1.086104 R11 1.092540 1.092488 1.092443 1.092413 1.092366 R12 1.091197 1.091120 1.091069 1.091004 1.090984 R13 1.091252 1.091495 1.091733 1.091970 1.092175 A1 110.818925 110.812739 110.796087 110.782898 110.776510 A2 111.330798 111.276472 111.235597 111.209580 111.195245 A3 111.075582 111.140625 111.181306 111.215245 111.214474 A4 107.809382 107.826847 107.851624 107.857487 107.876084 A5 107.694308 107.666434 107.654316 107.647810 107.649348 A6 107.957243 107.962880 107.968051 107.974238 107.976872 A7 110.807748 111.105028 111.363942 111.616977 111.808584 A8 112.026550 112.281652 112.507054 112.667458 112.787758 A9 106.574464 106.428897 106.336168 106.286678 106.303063 A10 116.082878 115.912695 115.710503 115.484661 115.239757 A11 103.989846 103.666423 103.394753 103.164244 102.995915 A12 106.492105 106.507592 106.534480 106.589011 106.659400 A13 116.688905 116.466368 116.194986 115.939728 115.666321 A14 111.651498 111.584147 111.543398 111.524006 111.525892 A15 112.265746 112.343788 112.408384 112.434356 112.450794 A16 102.266769 102.183222 102.176730 102.207780 102.306902 A17 104.057219 104.285781 104.467988 104.621450 104.717127 A18 109.139347 109.220621 109.310578 109.394881 109.476901 A19 109.570805 109.638153 109.716264 109.793373 109.870762 A20 111.404141 111.376321 111.353589 111.325885 111.300009 A21 111.786111 111.744481 111.695978 111.658055 111.615978 A22 108.161059 108.176488 108.178909 108.181653 108.174231 A23 108.060969 108.054540 108.051771 108.035100 108.028532 A24 107.726877 107.720916 107.714748 107.717034 107.721435 D1 -174.720914 -174.737406 -174.781117 -174.728678 -174.787886 D2 53.893414 53.628293 53.434826 53.430587 53.432598 D3 -62.205420 -62.537127 -62.826564 -62.951859 -63.109365 D4 -54.736421 -54.771074 -54.821753 -54.787939 -54.837450 D5 173.877908 173.594624 173.394190 173.371325 173.383033 D6 57.779074 57.429205 57.132800 56.988880 56.841071 D7 65.608190 65.588073 65.543868 65.590903 65.534502 D8 -65.777482 -66.046228 -66.240189 -66.249833 -66.245014 D9 178.123684 177.788352 177.498421 177.367722 177.213023 D10 -107.999751 -104.399776 -100.799778 -97.199853 -93.599842 D11 134.909027 138.825990 142.652601 146.401064 150.056497 D12 11.972572 15.775738 19.467158 23.100327 26.634398 D13 21.251646 25.345268 29.332403 33.198696 36.929688 D14 -95.839576 -91.428966 -87.215218 -83.200386 -79.413972 D15 141.223969 145.520781 149.599339 153.498876 157.163928 D16 137.847480 141.656237 145.395300 149.066533 152.655796 D17 20.756259 24.882003 28.847680 32.667451 36.312135 D18 -102.180196 -98.168250 -94.337763 -90.633287 -87.109964 D19 -59.215722 -59.421710 -59.698570 -59.848627 -60.064107 D20 60.431491 60.271153 60.034001 59.920250 59.729729 D21 -178.980523 -179.196571 -179.490759 -179.646780 -179.878347 D22 172.124191 171.401878 170.720687 170.259646 169.879988 D23 -68.228595 -68.905258 -69.546742 -69.971477 -70.326176 D24 52.359391 51.627017 50.928498 50.461494 50.065748 D25 56.932964 56.696311 56.443944 56.353276 56.265813 D26 176.580178 176.389175 176.176516 176.122154 176.059649 D27 -62.831837 -63.078549 -63.348244 -63.444876 -63.548427 76 77 78 79 80 Eigenvalues -- -0.046447 -0.047203 -0.047892 -0.048494 -0.048989 R1 1.532458 1.532200 1.531949 1.531723 1.531521 R2 1.092347 1.092319 1.092286 1.092258 1.092231 R3 1.092484 1.092528 1.092584 1.092667 1.092745 R4 1.093804 1.093626 1.093413 1.093152 1.092876 R5 1.530742 1.528595 1.526755 1.525242 1.524094 R6 1.528883 1.528958 1.529126 1.529381 1.529699 R7 1.100208 1.100503 1.100737 1.100877 1.100930 R8 1.998094 1.998150 1.998173 1.998222 1.998197 R9 1.086594 1.086719 1.086821 1.086896 1.086937 R10 1.086202 1.086299 1.086400 1.086512 1.086617 R11 1.092334 1.092298 1.092269 1.092253 1.092225 R12 1.090973 1.090998 1.091054 1.091128 1.091248 R13 1.092366 1.092540 1.092680 1.092801 1.092892 A1 110.757692 110.746377 110.723919 110.695922 110.659963 A2 111.196407 111.203624 111.222781 111.251599 111.288773 A3 111.208458 111.181584 111.151832 111.118730 111.084779 A4 107.885829 107.893526 107.901193 107.899931 107.903142 A5 107.665561 107.688389 107.720255 107.762216 107.805938 A6 107.975929 107.978145 107.973530 107.966918 107.954551 A7 111.982196 112.116051 112.241731 112.352272 112.475711 A8 112.849984 112.867305 112.829963 112.750131 112.625129 A9 106.360436 106.467835 106.602722 106.765462 106.942975 A10 114.986993 114.720909 114.447598 114.173725 113.881950 A11 102.873936 102.809431 102.791290 102.811853 102.865634 A12 106.743904 106.838669 106.943936 107.051713 107.170350 A13 115.395123 115.135322 114.901241 114.695731 114.530124 A14 111.543459 111.583834 111.639265 111.719110 111.794815 A15 112.450787 112.428645 112.397483 112.345710 112.293119 A16 102.452460 102.636191 102.844569 103.066929 103.301898 A17 104.768435 104.777614 104.737548 104.663125 104.545477 A18 109.556462 109.627875 109.689427 109.736178 109.775302 A19 109.944593 110.023989 110.097876 110.170837 110.244320 A20 111.274211 111.246966 111.218590 111.187972 111.151453 A21 111.582809 111.545309 111.517627 111.495712 111.479539 A22 108.164209 108.148226 108.127699 108.104064 108.075871 A23 108.012084 108.000693 107.983437 107.962103 107.946886 A24 107.732399 107.744475 107.763447 107.786796 107.808228 D1 -174.721214 -174.750581 -174.664991 -174.539328 -174.320529 D2 53.640866 53.849862 54.241495 54.725999 55.356958 D3 -63.072412 -63.054540 -62.854606 -62.559110 -62.114472 D4 -54.770267 -54.792703 -54.699760 -54.575316 -54.351915 D5 173.591813 173.807739 174.206726 174.690011 175.325571 D6 56.878535 56.903337 57.110625 57.404902 57.854142 D7 65.597204 65.564277 65.644190 65.757320 65.967153 D8 -66.040716 -65.835281 -65.449324 -64.977354 -64.355360 D9 177.246006 177.260317 177.454575 177.737538 178.173210 D10 -89.999862 -86.399817 -82.799850 -79.199825 -75.599865 D11 153.638250 157.146533 160.595164 163.989586 167.344072 D12 30.098286 33.498570 36.847425 40.158463 43.443397 D13 40.551251 44.057091 47.469928 50.808086 54.079022 D14 -75.810637 -72.396559 -69.135059 -66.002503 -62.977041 D15 160.649400 163.955478 167.117203 170.166374 173.122284 D16 156.180840 159.633895 163.032815 166.383898 169.692429 D17 39.818952 43.180246 46.427828 49.573308 52.636366 D18 -83.721011 -80.467718 -77.319910 -74.257815 -71.264309 D19 -60.166041 -60.229686 -60.148624 -59.946448 -59.656738 D20 59.647212 59.598240 59.683917 59.884726 60.163844 D21 180.012697 179.934834 -179.993618 -179.798934 -179.528474 D22 169.704343 169.680536 169.871204 170.243173 170.739265 D23 -70.482404 -70.491539 -70.296255 -69.925653 -69.440153 D24 49.883082 49.845055 50.026210 50.390686 50.867529 D25 56.319642 56.455069 56.745589 57.169348 57.680132 D26 176.132895 176.282994 176.578130 177.000522 177.500714 D27 -63.501620 -63.380411 -63.099405 -62.683139 -62.191604 81 82 83 84 85 Eigenvalues -- -0.049362 -0.049600 -0.049697 -0.049648 -0.049457 R1 1.531348 1.531188 1.531088 1.531008 1.530941 R2 1.092208 1.092208 1.092192 1.092209 1.092219 R3 1.092840 1.092933 1.093001 1.093069 1.093099 R4 1.092552 1.092214 1.091889 1.091533 1.091218 R5 1.523334 1.522914 1.522891 1.523166 1.523867 R6 1.530084 1.530538 1.531004 1.531563 1.532079 R7 1.100907 1.100786 1.100622 1.100376 1.100082 R8 1.998057 1.997948 1.997742 1.997523 1.997281 R9 1.086965 1.086954 1.086937 1.086888 1.086833 R10 1.086726 1.086823 1.086909 1.086990 1.087041 R11 1.092220 1.092206 1.092203 1.092210 1.092218 R12 1.091394 1.091565 1.091782 1.091997 1.092225 R13 1.092952 1.093005 1.093007 1.093025 1.093011 A1 110.611245 110.554657 110.491721 110.418216 110.339260 A2 111.333361 111.388395 111.447798 111.516239 111.590321 A3 111.057707 111.032924 111.007886 110.992060 110.973686 A4 107.900735 107.894980 107.898058 107.890648 107.894097 A5 107.856821 107.908898 107.959043 108.011146 108.056741 A6 107.939018 107.920505 107.897476 107.874865 107.850376 A7 112.600482 112.755810 112.914345 113.107547 113.308592 A8 112.468813 112.271093 112.054902 111.816682 111.559449 A9 107.128026 107.316372 107.498908 107.674999 107.830449 A10 113.598336 113.290066 113.006039 112.694493 112.415046 A11 102.946696 103.051279 103.162373 103.303849 103.434946 A12 107.278584 107.399961 107.507829 107.606431 107.709615 A13 114.418001 114.345813 114.354250 114.383988 114.510463 A14 111.884175 111.963112 112.036879 112.114825 112.172037 A15 112.220368 112.152953 112.066249 111.991213 111.898013 A16 103.531845 103.758143 103.968813 104.162628 104.326606 A17 104.402412 104.232806 104.036287 103.827325 103.604155 A18 109.793911 109.804111 109.796901 109.776510 109.739223 A19 110.315766 110.393364 110.463120 110.538618 110.607674 A20 111.113795 111.067970 111.019207 110.966764 110.914313 A21 111.468219 111.461767 111.463073 111.466883 111.478691 A22 108.043873 108.011058 107.970250 107.935178 107.895094 A23 107.925623 107.910616 107.897316 107.879690 107.871526 A24 107.837640 107.858712 107.889106 107.913363 107.931481 D1 -174.020093 -173.628004 -173.200525 -172.750645 -172.221767 D2 56.083466 56.944065 57.817933 58.740052 59.705311 D3 -61.548367 -60.842185 -60.091156 -59.262906 -58.372283 D4 -54.057616 -53.674311 -53.245931 -52.809586 -52.280634 D5 176.045943 176.897759 177.772527 178.681112 179.646444 D6 58.414110 59.111508 59.863438 60.678154 61.568849 D7 66.253499 66.633639 67.055871 67.498934 68.034287 D8 -63.642942 -62.794291 -61.925670 -61.010368 -60.038635 D9 178.725225 179.419459 -179.834760 -179.013326 -178.116230 D10 -71.999870 -68.399835 -64.800136 -61.200149 -57.600183 D11 170.659012 173.958565 177.225184 -179.505234 -176.251671 D12 46.720778 49.997885 53.283777 56.578104 59.908362 D13 57.316181 60.502741 63.689524 66.853995 70.028177 D14 -60.024936 -57.138859 -54.285155 -51.451090 -48.623310 D15 176.036830 178.900460 -178.226563 -175.367753 -172.463277 D16 172.974617 176.223666 179.471237 -177.310440 -174.069112 D17 55.633500 58.582066 61.496557 64.384475 67.279401 D18 -68.304734 -65.378614 -62.444850 -59.532188 -56.560566 D19 -59.203188 -58.739163 -58.142315 -57.531898 -56.965628 D20 60.599896 61.044077 61.603926 62.185816 62.712964 D21 -179.088396 -178.653024 -178.086889 -177.507307 -176.984866 D22 171.414130 172.110392 172.924188 173.740364 174.484593 D23 -68.782786 -68.106368 -67.329571 -66.541922 -65.836815 D24 51.528922 52.196531 52.979613 53.764955 54.465355 D25 58.339431 58.997450 59.761463 60.512028 61.184452 D26 178.142515 178.780689 179.507704 -179.770258 -179.136956 D27 -61.545777 -60.916411 -60.183112 -59.463381 -58.834786 86 87 88 89 90 Eigenvalues -- -0.049132 -0.048683 -0.048125 -0.047477 -0.046762 R1 1.530927 1.530938 1.530978 1.531043 1.531084 R2 1.092243 1.092283 1.092304 1.092348 1.092376 R3 1.093099 1.093075 1.092985 1.092881 1.092729 R4 1.090931 1.090681 1.090499 1.090368 1.090290 R5 1.524862 1.526178 1.527732 1.529580 1.531614 R6 1.532651 1.533188 1.533734 1.534193 1.534675 R7 1.099744 1.099349 1.098994 1.098567 1.098172 R8 1.996996 1.996705 1.996506 1.996246 1.996088 R9 1.086753 1.086676 1.086565 1.086454 1.086354 R10 1.087082 1.087100 1.087066 1.087029 1.086928 R11 1.092236 1.092254 1.092277 1.092303 1.092315 R12 1.092464 1.092664 1.092899 1.093075 1.093270 R13 1.092991 1.092997 1.092951 1.092944 1.092922 A1 110.257184 110.174943 110.088003 110.010525 109.923714 A2 111.667157 111.746693 111.824960 111.897247 111.970062 A3 110.959275 110.952572 110.935731 110.931648 110.925650 A4 107.894355 107.895690 107.904821 107.906255 107.921155 A5 108.097071 108.129291 108.159737 108.180772 108.198179 A6 107.830488 107.806815 107.793962 107.781053 107.769474 A7 113.540959 113.762619 114.023038 114.274874 114.526383 A8 111.299502 111.045550 110.798214 110.574237 110.373531 A9 107.970600 108.083990 108.167789 108.218262 108.241799 A10 112.119330 111.871173 111.594630 111.363263 111.126094 A11 103.584251 103.732656 103.879186 104.031593 104.186308 A12 107.792673 107.852248 107.921305 107.948009 107.977848 A13 114.652689 114.860797 115.071710 115.324333 115.584177 A14 112.216655 112.274629 112.290575 112.306871 112.320372 A15 111.826826 111.735812 111.678580 111.627676 111.581394 A16 104.474266 104.573977 104.662617 104.703708 104.704633 A17 103.374170 103.146876 102.931908 102.728367 102.552472 A18 109.696043 109.633057 109.574752 109.499246 109.426038 A19 110.676354 110.732414 110.793562 110.832150 110.881538 A20 110.858852 110.818385 110.766097 110.737210 110.697818 A21 111.490693 111.506659 111.521955 111.537861 111.550122 A22 107.857561 107.827571 107.792857 107.769307 107.748718 A23 107.859398 107.849363 107.844682 107.833571 107.831191 A24 107.954341 107.960931 107.974599 107.982060 107.981392 D1 -171.788206 -171.411534 -171.223862 -171.161217 -171.235316 D2 60.572846 61.321789 61.883317 62.246194 62.461728 D3 -57.542855 -56.789685 -56.220763 -55.792202 -55.512148 D4 -51.851445 -51.476281 -51.284437 -51.224996 -51.291418 D5 -179.490393 -178.742958 -178.177258 -177.817585 -177.594374 D6 62.393905 63.145567 63.718661 64.144019 64.431750 D7 68.480289 68.874588 69.091545 69.180798 69.144981 D8 -59.158659 -58.392089 -57.801276 -57.411791 -57.157975 D9 -177.274361 -176.503563 -175.905357 -175.450187 -175.131850 D10 -54.000164 -50.400156 -46.800154 -43.200140 -39.600203 D11 -172.980844 -169.707127 -166.391453 -163.045896 -159.652143 D12 63.256457 66.638475 70.062185 73.533178 77.047771 D13 73.212255 76.436660 79.678086 82.982110 86.311862 D14 -45.768425 -42.870311 -39.913213 -36.863646 -33.740078 D15 -169.531124 -166.524709 -163.459575 -160.284572 -157.040164 D16 -170.839732 -167.576964 -164.301309 -160.989183 -157.649930 D17 70.179588 73.116066 76.107392 79.165061 82.298130 D18 -53.583111 -50.538332 -47.438970 -44.255865 -41.001956 D19 -56.336819 -55.938914 -55.436791 -55.128540 -54.878933 D20 63.303554 63.674137 64.138574 64.423626 64.653887 D21 -176.394888 -176.032702 -175.576172 -175.290619 -175.079714 D22 175.258785 175.767733 176.342069 176.675962 176.935245 D23 -65.100841 -64.619215 -64.082567 -63.771872 -63.531935 D24 55.200716 55.673945 56.202687 56.513883 56.734464 D25 61.886082 62.312832 62.817180 63.074978 63.256917 D26 -178.473545 -178.074117 -177.607456 -177.372856 -177.210262 D27 -58.171987 -57.780957 -57.322202 -57.087100 -56.943863 91 92 93 94 95 Eigenvalues -- -0.046002 -0.045223 -0.044450 -0.043708 -0.043020 R1 1.531175 1.531253 1.531358 1.531452 1.531497 R2 1.092416 1.092448 1.092478 1.092515 1.092535 R3 1.092560 1.092351 1.092134 1.091882 1.091629 R4 1.090266 1.090296 1.090347 1.090460 1.090607 R5 1.533871 1.536204 1.538598 1.540942 1.543128 R6 1.535029 1.535375 1.535610 1.535787 1.535879 R7 1.097741 1.097330 1.096970 1.096594 1.096291 R8 1.995942 1.995833 1.995709 1.995595 1.995660 R9 1.086236 1.086134 1.086016 1.085917 1.085843 R10 1.086817 1.086661 1.086506 1.086333 1.086155 R11 1.092354 1.092364 1.092395 1.092409 1.092419 R12 1.093387 1.093534 1.093625 1.093727 1.093805 R13 1.092915 1.092901 1.092902 1.092901 1.092907 A1 109.848782 109.772666 109.701629 109.637820 109.580985 A2 112.027498 112.076334 112.107146 112.124942 112.126675 A3 110.930310 110.944576 110.971603 111.010647 111.056457 A4 107.923860 107.939525 107.948325 107.963179 107.982291 A5 108.212427 108.216682 108.223214 108.215647 108.206422 A6 107.765656 107.758960 107.757074 107.756527 107.755901 A7 114.763719 115.001861 115.227572 115.439809 115.634280 A8 110.204707 110.072375 109.981796 109.933425 109.928578 A9 108.222719 108.172750 108.080017 107.960730 107.813733 A10 110.919715 110.719934 110.534486 110.359987 110.193177 A11 104.350965 104.507622 104.666771 104.823049 104.973425 A12 107.984574 107.979727 107.965866 107.936464 107.903470 A13 115.850583 116.110772 116.358949 116.582302 116.789255 A14 112.314192 112.308640 112.289511 112.258395 112.217386 A15 111.560900 111.549227 111.556805 111.577654 111.615446 A16 104.672383 104.591443 104.478186 104.328321 104.136385 A17 102.402731 102.294715 102.226871 102.213015 102.241253 A18 109.346239 109.269928 109.193240 109.126014 109.069675 A19 110.903052 110.930376 110.937804 110.943380 110.941717 A20 110.682339 110.660223 110.653385 110.647533 110.639623 A21 111.566228 111.576497 111.591408 111.600783 111.614277 A22 107.737255 107.728529 107.730873 107.734175 107.745940 A23 107.817023 107.811858 107.796060 107.788044 107.776096 A24 107.983549 107.981025 107.978132 107.973262 107.969376 D1 -171.480271 -171.786772 -172.222204 -172.736352 -173.309166 D2 62.450007 62.337406 62.051935 61.648501 61.153427 D3 -55.424660 -55.427237 -55.591083 -55.863149 -56.231301 D4 -51.546173 -51.852627 -52.304969 -52.831967 -53.417931 D5 -177.615894 -177.728449 -178.030830 -178.447114 -178.955338 D6 64.509438 64.506908 64.326153 64.041236 63.659934 D7 68.927711 68.655962 68.241125 67.752903 67.199387 D8 -57.142010 -57.219861 -57.484735 -57.862244 -58.338019 D9 -175.016677 -174.984503 -175.127753 -175.373894 -175.722747 D10 -36.000204 -32.400165 -28.800162 -25.200182 -21.600191 D11 -156.204855 -152.688879 -149.109722 -145.452322 -141.716884 D12 80.619622 84.248368 87.936321 91.689003 95.500146 D13 89.698774 93.140683 96.640596 100.195612 103.801601 D14 -30.505877 -27.148031 -23.668964 -20.056528 -16.315092 D15 -153.681399 -150.210784 -146.622921 -142.915203 -139.098062 D16 -154.261424 -150.833512 -147.350697 -143.827960 -140.258583 D17 85.533925 88.877774 92.339743 95.919900 99.624724 D18 -37.641597 -34.184979 -30.614214 -26.938775 -23.158246 D19 -54.741201 -54.646546 -54.631278 -54.677457 -54.808708 D20 64.781152 64.868200 64.886766 64.844523 64.721759 D21 -174.949453 -174.873738 -174.853520 -174.899639 -175.023684 D22 177.050626 177.087299 177.017189 176.862443 176.606917 D23 -63.427020 -63.397955 -63.464767 -63.615576 -63.862616 D24 56.842374 56.860107 56.794947 56.640261 56.391941 D25 63.280211 63.237466 63.082547 62.849280 62.520138 D26 -177.197436 -177.247788 -177.399409 -177.628740 -177.949395 D27 -56.928042 -56.989726 -57.139695 -57.372902 -57.694838 96 97 98 99 100 Eigenvalues -- -0.042410 -0.041898 -0.041502 -0.041235 -0.041103 R1 1.531570 1.531596 1.531562 1.531508 1.531414 R2 1.092571 1.092596 1.092627 1.092651 1.092674 R3 1.091378 1.091101 1.090832 1.090559 1.090306 R4 1.090763 1.090960 1.091176 1.091420 1.091666 R5 1.545171 1.546881 1.548286 1.549217 1.549693 R6 1.535913 1.535897 1.535804 1.535697 1.535575 R7 1.096003 1.095782 1.095609 1.095486 1.095435 R8 1.995552 1.995491 1.995346 1.995204 1.994958 R9 1.085768 1.085755 1.085760 1.085814 1.085908 R10 1.085987 1.085810 1.085666 1.085558 1.085477 R11 1.092439 1.092439 1.092444 1.092439 1.092433 R12 1.093858 1.093917 1.093953 1.093984 1.094003 R13 1.092918 1.092931 1.092954 1.092983 1.093020 A1 109.526419 109.484355 109.443537 109.414199 109.391108 A2 112.112821 112.086233 112.047061 111.997148 111.939500 A3 111.120242 111.186419 111.262750 111.343154 111.428338 A4 107.997257 108.020780 108.043821 108.069321 108.092994 A5 108.193214 108.171663 108.149270 108.119014 108.088360 A6 107.758444 107.758582 107.761294 107.764386 107.766344 A7 115.810033 115.968527 116.105251 116.221460 116.314261 A8 109.968218 110.060039 110.185034 110.345984 110.529199 A9 107.636939 107.447089 107.242811 107.041587 106.852115 A10 110.034833 109.871835 109.707933 109.537286 109.365586 A11 105.123974 105.262127 105.402961 105.534060 105.654923 A12 107.862192 107.812550 107.763519 107.711634 107.661072 A13 116.959074 117.116874 117.241938 117.344582 117.411226 A14 112.159453 112.084698 112.000945 111.898855 111.795295 A15 111.669413 111.732409 111.799799 111.870141 111.930033 A16 103.925154 103.693090 103.444259 103.197797 102.956330 A17 102.323837 102.444430 102.611342 102.810019 103.044354 A18 109.020403 108.975756 108.942001 108.914783 108.898247 A19 110.929208 110.913035 110.891118 110.866581 110.841071 A20 110.643737 110.648793 110.654535 110.661374 110.669384 A21 111.625950 111.634371 111.644840 111.654507 111.664451 A22 107.761396 107.780553 107.805686 107.831346 107.858163 A23 107.764421 107.754696 107.740537 107.730883 107.718922 A24 107.962252 107.955816 107.951060 107.943716 107.937035 D1 -173.858194 -174.450211 -175.066094 -175.721857 -176.362624 D2 60.647579 60.073843 59.465700 58.811557 58.172607 D3 -56.608044 -57.063710 -57.563923 -58.127194 -58.694656 D4 -53.993777 -54.601563 -55.240957 -55.916224 -56.579448 D5 -179.488005 179.922492 179.290837 178.617189 177.955782 D6 63.256372 62.784939 62.261213 61.678438 61.088520 D7 66.661954 66.082407 65.472957 64.823482 64.182498 D8 -58.832274 -59.393538 -59.995249 -60.643105 -61.282272 D9 -176.087897 -176.531091 -177.024873 -177.581856 -178.149534 D10 -18.000177 -14.400143 -10.800135 -7.200117 -3.599814 D11 -137.912477 -134.056413 -130.145268 -126.205648 -122.245044 D12 99.371481 103.294150 107.261117 111.259393 115.273545 D13 107.460028 111.171574 114.910017 118.675233 122.451424 D14 -12.452272 -8.484695 -4.435116 -0.330297 3.806194 D15 -135.168314 -131.134133 -127.028732 -122.865257 -118.675217 D16 -136.642866 -132.993167 -129.315345 -125.622939 -121.924331 D17 103.444834 107.350563 111.339522 115.371531 119.430439 D18 -19.271208 -15.298875 -11.254094 -7.163428 -3.050972 D19 -55.027792 -55.300196 -55.550168 -55.893551 -56.268947 D20 64.516592 64.260972 64.031977 63.709239 63.356059 D21 -175.227289 -175.482003 -175.706129 -176.027062 -176.376611 D22 176.248005 175.822542 175.423811 174.936723 174.432565 D23 -64.207611 -64.616291 -64.994044 -65.460487 -65.942429 D24 56.048508 55.640734 55.267850 54.803212 54.324900 D25 62.087447 61.609651 61.155324 60.628849 60.096858 D26 -178.368169 -178.829181 -179.262531 -179.768361 179.721864 D27 -58.112050 -58.572156 -59.000637 -59.504662 -60.010807 101 Eigenvalues -- -0.041110 R1 1.531295 R2 1.092700 R3 1.090056 R4 1.091931 R5 1.549632 R6 1.535412 R7 1.095439 R8 1.994737 R9 1.086033 R10 1.085444 R11 1.092417 R12 1.094017 R13 1.093062 A1 109.380181 A2 111.877279 A3 111.508870 A4 108.119157 A5 108.051400 A6 107.769101 A7 116.374228 A8 110.734235 A9 106.676355 A10 109.194757 A11 105.772264 A12 107.612105 A13 117.456687 A14 111.677548 A15 111.984697 A16 102.737201 A17 103.291041 A18 108.890492 A19 110.809788 A20 110.681821 A21 111.671949 A22 107.884427 A23 107.711674 A24 107.930169 D1 -177.007373 D2 57.535400 D3 -59.280829 D4 -57.238264 D5 177.304508 D6 60.488279 D7 63.540394 D8 -61.916834 D9 -178.733062 D10 -0.000001 D11 -118.288879 D12 119.286071 D13 126.231410 D14 7.942531 D15 -114.482518 D16 -118.221869 D17 123.489253 D18 1.064203 D19 -56.687902 D20 62.957753 D21 -176.770141 D22 173.911065 D23 -66.443280 D24 53.828826 D25 59.550030 D26 179.195685 D27 -60.532209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089624 -1.205779 0.225411 2 6 0 0.153458 0.019955 1.110482 3 6 0 1.540649 0.110421 1.795230 4 35 0 2.836005 -1.366106 1.447528 5 6 0 -0.944724 0.147492 2.175949 6 1 0 -1.075471 -1.127670 -0.239343 7 1 0 0.653556 -1.287841 -0.567794 8 1 0 -0.061335 -2.130430 0.805526 9 1 0 -1.932372 0.195092 1.711556 10 1 0 -0.931421 -0.714393 2.849634 11 1 0 -0.817752 1.049199 2.780586 12 1 0 0.085703 0.897255 0.457994 13 1 0 1.454825 0.103673 2.877845 14 1 0 2.086614 0.998039 1.491510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531295 0.000000 3 C 2.618110 1.549632 0.000000 4 Br 3.174677 3.038226 1.994737 0.000000 5 C 2.523319 1.535412 2.514637 4.137087 0.000000 6 H 1.092700 2.156232 3.537858 4.266383 2.734368 7 H 1.090056 2.185644 2.885472 2.971654 3.484653 8 H 1.091931 2.182496 2.926991 3.064463 2.801314 9 H 2.750780 2.177763 3.475060 5.024387 1.092417 10 H 2.799398 2.177356 2.811266 4.072361 1.094017 11 H 3.484827 2.189027 2.722919 4.578284 1.093062 12 H 2.123107 1.095439 2.127010 3.696774 2.138995 13 H 3.336974 2.196392 1.086033 2.472593 2.500483 14 H 3.346017 2.199755 1.085444 2.480464 3.221940 6 7 8 9 10 6 H 0.000000 7 H 1.767220 0.000000 8 H 1.767979 1.762677 0.000000 9 H 2.507985 3.752539 3.119250 0.000000 10 H 3.119828 3.810486 2.634499 1.767566 0.000000 11 H 3.731642 4.340294 3.818778 1.764852 1.768600 12 H 2.436170 2.479786 3.051110 2.477313 3.058087 13 H 4.199460 3.801417 3.403595 3.583530 2.522736 14 H 4.184886 3.394059 3.856368 4.104314 3.726320 11 12 13 14 11 H 0.000000 12 H 2.496749 0.000000 13 H 2.463348 2.891357 0.000000 14 H 3.177999 2.254320 1.766628 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8089175 1.4627770 1.2996164 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -482.80138 -62.45580 -56.27557 -56.27169 -56.27167 Alpha occ. eigenvalues -- -10.22705 -10.19452 -10.17025 -10.16282 -8.67437 Alpha occ. eigenvalues -- -6.50530 -6.49292 -6.49284 -2.61554 -2.61205 Alpha occ. eigenvalues -- -2.61197 -2.60214 -2.60213 -0.83308 -0.77367 Alpha occ. eigenvalues -- -0.69708 -0.67428 -0.57303 -0.48831 -0.45406 Alpha occ. eigenvalues -- -0.44251 -0.41348 -0.39763 -0.37262 -0.35982 Alpha occ. eigenvalues -- -0.34609 -0.33760 -0.27713 -0.27423 Alpha virt. eigenvalues -- -0.02281 -0.00370 0.02186 0.02401 0.02905 Alpha virt. eigenvalues -- 0.05048 0.05520 0.05848 0.06215 0.06426 Alpha virt. eigenvalues -- 0.08020 0.08709 0.09128 0.09727 0.10166 Alpha virt. eigenvalues -- 0.10921 0.11309 0.12878 0.14139 0.14862 Alpha virt. eigenvalues -- 0.15990 0.17049 0.18744 0.19196 0.19894 Alpha virt. eigenvalues -- 0.22311 0.23719 0.24680 0.25444 0.26952 Alpha virt. eigenvalues -- 0.27327 0.28846 0.30530 0.33295 0.34149 Alpha virt. eigenvalues -- 0.35813 0.37514 0.37778 0.38852 0.40434 Alpha virt. eigenvalues -- 0.42612 0.43253 0.44012 0.45617 0.46542 Alpha virt. eigenvalues -- 0.49406 0.51549 0.52774 0.54589 0.56070 Alpha virt. eigenvalues -- 0.56492 0.58652 0.59432 0.61397 0.62420 Alpha virt. eigenvalues -- 0.62867 0.63284 0.64746 0.67417 0.69310 Alpha virt. eigenvalues -- 0.72706 0.74055 0.74541 0.75115 0.78776 Alpha virt. eigenvalues -- 0.83505 0.85726 0.87359 0.91226 0.93740 Alpha virt. eigenvalues -- 0.98417 1.01945 1.05041 1.09365 1.10596 Alpha virt. eigenvalues -- 1.15603 1.17266 1.19638 1.20415 1.24233 Alpha virt. eigenvalues -- 1.27161 1.28683 1.31760 1.33969 1.35572 Alpha virt. eigenvalues -- 1.44390 1.46237 1.46613 1.47632 1.63427 Alpha virt. eigenvalues -- 1.70948 1.74827 1.75253 1.81727 1.84900 Alpha virt. eigenvalues -- 1.85973 1.87372 1.88247 1.89742 1.94004 Alpha virt. eigenvalues -- 1.94904 1.96651 2.02770 2.04370 2.06238 Alpha virt. eigenvalues -- 2.07063 2.14128 2.16017 2.18246 2.21669 Alpha virt. eigenvalues -- 2.22525 2.24571 2.25102 2.29996 2.31527 Alpha virt. eigenvalues -- 2.33553 2.35860 2.38232 2.39924 2.41514 Alpha virt. eigenvalues -- 2.44173 2.51857 2.64228 2.66173 2.68830 Alpha virt. eigenvalues -- 2.71725 2.74908 2.76899 2.80630 2.85229 Alpha virt. eigenvalues -- 2.88757 2.94951 3.05388 3.07895 3.10815 Alpha virt. eigenvalues -- 3.22839 3.23977 3.25615 3.29022 3.36245 Alpha virt. eigenvalues -- 3.37007 3.41798 3.45500 3.48386 3.51991 Alpha virt. eigenvalues -- 3.57294 3.58216 3.60342 3.62938 3.67257 Alpha virt. eigenvalues -- 3.69186 3.73048 3.74014 3.83719 3.86501 Alpha virt. eigenvalues -- 4.18643 4.21095 4.22911 4.26427 4.27349 Alpha virt. eigenvalues -- 4.35869 4.46581 4.51595 6.22080 6.23790 Alpha virt. eigenvalues -- 6.29593 6.33905 6.36491 6.82054 7.58058 Alpha virt. eigenvalues -- 7.60501 7.75203 23.82283 23.89618 24.01175 Alpha virt. eigenvalues -- 24.03022 48.03780 289.78920 289.81234 289.99521 Alpha virt. eigenvalues -- 1020.85473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.240580 0.145478 0.064544 -0.035373 -0.062710 0.406338 2 C 0.145478 5.087648 0.002103 -0.049751 0.234801 -0.040696 3 C 0.064544 0.002103 5.341021 0.274562 -0.009543 0.022778 4 Br -0.035373 -0.049751 0.274562 34.975875 -0.007056 0.002872 5 C -0.062710 0.234801 -0.009543 -0.007056 5.134409 -0.018314 6 H 0.406338 -0.040696 0.022778 0.002872 -0.018314 0.577304 7 H 0.403291 -0.017906 -0.018151 -0.004516 0.016525 -0.027010 8 H 0.429491 -0.029560 -0.017522 -0.001256 -0.010187 -0.032484 9 H -0.010233 -0.051309 0.022317 -0.001167 0.415932 0.002866 10 H -0.015518 -0.018761 -0.025342 0.002786 0.430061 -0.000094 11 H 0.018429 -0.039507 -0.003557 -0.000132 0.401635 0.000183 12 H -0.055650 0.451257 -0.061760 0.009254 -0.043425 -0.007472 13 H -0.001371 -0.105093 0.463090 -0.050579 0.016166 -0.000195 14 H -0.006694 0.034842 0.371300 -0.040814 -0.015029 -0.000158 7 8 9 10 11 12 1 C 0.403291 0.429491 -0.010233 -0.015518 0.018429 -0.055650 2 C -0.017906 -0.029560 -0.051309 -0.018761 -0.039507 0.451257 3 C -0.018151 -0.017522 0.022317 -0.025342 -0.003557 -0.061760 4 Br -0.004516 -0.001256 -0.001167 0.002786 -0.000132 0.009254 5 C 0.016525 -0.010187 0.415932 0.430061 0.401635 -0.043425 6 H -0.027010 -0.032484 0.002866 -0.000094 0.000183 -0.007472 7 H 0.547891 -0.028712 0.000023 -0.000210 -0.000386 -0.006155 8 H -0.028712 0.548254 -0.000299 0.003779 -0.000260 0.008545 9 H 0.000023 -0.000299 0.565047 -0.029635 -0.025904 -0.005526 10 H -0.000210 0.003779 -0.029635 0.551411 -0.033175 0.008001 11 H -0.000386 -0.000260 -0.025904 -0.033175 0.571122 -0.007088 12 H -0.006155 0.008545 -0.005526 0.008001 -0.007088 0.649989 13 H -0.000030 0.000522 0.000554 0.002558 -0.000470 0.006966 14 H 0.000135 -0.000323 -0.000513 -0.000201 0.000379 -0.017910 13 14 1 C -0.001371 -0.006694 2 C -0.105093 0.034842 3 C 0.463090 0.371300 4 Br -0.050579 -0.040814 5 C 0.016166 -0.015029 6 H -0.000195 -0.000158 7 H -0.000030 0.000135 8 H 0.000522 -0.000323 9 H 0.000554 -0.000513 10 H 0.002558 -0.000201 11 H -0.000470 0.000379 12 H 0.006966 -0.017910 13 H 0.558964 -0.040482 14 H -0.040482 0.568102 Mulliken charges: 1 1 C -0.520601 2 C 0.396453 3 C -0.425841 4 Br -0.074705 5 C -0.483265 6 H 0.114081 7 H 0.135211 8 H 0.130012 9 H 0.117845 10 H 0.124340 11 H 0.118732 12 H 0.070974 13 H 0.149399 14 H 0.147366 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.141297 2 C 0.467427 3 C -0.129076 4 Br -0.074705 5 C -0.122348 Electronic spatial extent (au): = 2104.4187 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7446 Y= 1.4981 Z= 0.1250 Tot= 2.3030 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.3327 YY= -47.0476 ZZ= -45.5919 XY= 3.5659 XZ= -2.2749 YZ= 2.3216 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0086 YY= 1.2765 ZZ= 2.7322 XY= 3.5659 XZ= -2.2749 YZ= 2.3216 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -187.3491 YYY= 97.5060 ZZZ= -188.6386 XYY= -56.0891 XXY= 39.1972 XXZ= -74.5670 XZZ= -59.2862 YZZ= 36.5485 YYZ= -65.4820 XYZ= 6.4950 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1178.6717 YYYY= -358.5866 ZZZZ= -708.4770 XXXY= 218.6302 XXXZ= -272.3128 YYYX= 207.0628 YYYZ= 103.1651 ZZZX= -245.2366 ZZZY= 110.1431 XXYY= -241.6752 XXZZ= -330.5739 YYZZ= -184.5809 XXYZ= 48.1559 YYXZ= -84.9103 ZZXY= 83.7358 N-N= 3.287085319670D+02 E-N=-7.176286684547D+03 KE= 2.728423460064D+03 B after Tr= -0.786318 1.621125 1.545651 Rot= 0.866104 -0.467597 -0.049189 -0.169699 Ang= -59.98 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 Br,3,B3,2,A2,1,D1,0 C,2,B4,1,A3,3,D2,0 H,1,B5,2,A4,5,D3,0 H,1,B6,2,A5,6,D4,0 H,1,B7,2,A6,6,D5,0 H,5,B8,2,A7,8,D6,0 H,5,B9,2,A8,9,D7,0 H,5,B10,2,A9,9,D8,0 H,2,B11,1,A10,3,D9,0 H,3,B12,2,A11,4,D10,0 H,3,B13,2,A12,4,D11,0 Variables: B1=1.53129459 B2=1.54963246 B3=1.99473685 B4=1.53541222 B5=1.0926996 B6=1.09005626 B7=1.09193088 B8=1.09241692 B9=1.09401717 B10=1.09306169 B11=1.09543922 B12=1.08603331 B13=1.08544418 A1=116.37422772 A2=117.45668745 A3=110.73423535 A4=109.38018105 A5=111.87727942 A6=111.50887 A7=110.80978815 A8=110.68182142 A9=111.67194918 A10=106.67635508 A11=111.67754802 A12=111.98469656 D1=0. D2=-125.45722754 D3=57.53539993 D4=119.76910823 D5=-119.45223345 D6=-81.08788677 D7=119.64565487 D8=-120.08223897 D9=117.7265438 D10=-118.28887868 D11=119.28607206 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-8\Scan\RB3LYP\6-311+G(2d,p)\C4H9Br1\BESSELMAN\07-Se p-2022\0\\#N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY Geom=Con nectivity\\C4H9Br 1-bromo-2-methylpropane (100 steps)\\0,1\C,-0.089623 5996,-1.2057788398,0.2254108162\C,0.1534580391,0.019954821,1.110482248 4\C,1.540648647,0.1104208666,1.7952295616\Br,2.8360045251,-1.366106072 7,1.4475279125\C,-0.9447244473,0.1474918216,2.1759493842\H,-1.07547113 11,-1.127669932,-0.2393429446\H,0.6535555761,-1.287841283,-0.567793515 8\H,-0.0613352529,-2.1304296294,0.8055260984\H,-1.9323720695,0.1950924 504,1.7115561389\H,-0.9314211054,-0.7143932317,2.8496338452\H,-0.81775 20404,1.0491993688,2.7805859339\H,0.0857033578,0.8972546526,0.45799363 33\H,1.4548245604,0.103672584,2.8778453945\H,2.086614066,0.9980387614, 1.4915104383\\Version=ES64L-G16RevC.01\HF=-2732.0411094,-2732.0412548, -2732.0415316,-2732.0419294,-2732.0424337,-2732.0430263,-2732.0436882, -2732.0443993,-2732.0451396,-2732.0458884,-2732.0466263,-2732.0473346, -2732.0479965,-2732.0485944,-2732.0491137,-2732.0495407,-2732.0498643, -2732.050075,-2732.0501662,-2732.0501347,-2732.0499824,-2732.0497165,- 2732.0493492,-2732.0488977,-2732.0483834,-2732.0478293,-2732.0472622,- 2732.046709,-2732.0461942,-2732.0457423,-2732.0453759,-2732.0451117,-2 732.0449613,-2732.0449318,-2732.045024,-2732.0452328,-2732.0455475,-27 32.0459528,-2732.0464299,-2732.0469571,-2732.04751,-2732.0480634,-2732 .048593,-2732.0490751,-2732.049488,-2732.0498142,-2732.0500397,-2732.0 501544,-2732.0501523,-2732.0500313,-2732.0497934,-2732.0494437,-2732.0 489889,-2732.0484389,-2732.0478048,-2732.0471012,-2732.0463465,-2732.0 455608,-2732.0447672,-2732.0439919,-2732.0432601,-2732.0425981,-2732.0 420314,-2732.0415822,-2732.0412704,-2732.0411101,-2732.0411079,-2732.0 412645,-2732.0415757,-2732.0420301,-2732.0426094,-2732.0432893,-2732.0 440423,-2732.0448392,-2732.0456502,-2732.0464469,-2732.0472027,-2732.0 478925,-2732.0484943,-2732.0489893,-2732.0493616,-2732.0496,-2732.0496 966,-2732.0496479,-2732.0494575,-2732.0491322,-2732.0486827,-2732.0481 245,-2732.047477,-2732.0467617,-2732.0460021,-2732.0452229,-2732.04444 98,-2732.0437077,-2732.0430202,-2732.0424099,-2732.0418978,-2732.04150 21,-2732.0412347,-2732.0411027,-2732.0411101\RMSD=6.819e-09,3.221e-09, 4.230e-09,4.533e-09,9.676e-09,6.390e-09,4.562e-09,7.449e-09,6.998e-09, 6.159e-09,2.224e-09,2.234e-09,8.168e-09,5.285e-09,8.925e-09,2.892e-09, 3.729e-09,7.439e-09,6.413e-09,6.014e-09,8.138e-09,6.923e-09,8.283e-09, 5.527e-09,4.364e-09,5.029e-09,4.727e-09,2.817e-09,3.353e-09,4.640e-09, 4.982e-09,4.646e-09,8.396e-09,5.010e-09,4.501e-09,3.188e-09,3.201e-09, 3.948e-09,2.782e-09,4.841e-09,8.740e-09,2.891e-09,5.634e-09,3.003e-09, 3.058e-09,2.765e-09,3.252e-09,3.157e-09,9.698e-09,2.832e-09,4.200e-09, 4.389e-09,3.715e-09,4.627e-09,9.600e-09,8.797e-09,3.477e-09,4.257e-09, 5.507e-09,4.660e-09,8.663e-09,5.124e-09,4.820e-09,7.448e-09,5.619e-09, 7.274e-09,2.822e-09,4.835e-09,3.866e-09,7.905e-09,4.550e-09,4.152e-09, 3.628e-09,8.646e-09,5.079e-09,2.769e-09,5.608e-09,7.840e-09,6.065e-09, 7.592e-09,8.692e-09,2.418e-09,2.955e-09,6.231e-09,2.303e-09,8.150e-09, 4.780e-09,5.284e-09,4.867e-09,3.433e-09,2.596e-09,3.084e-09,3.527e-09, 3.592e-09,3.615e-09,4.852e-09,6.102e-09,3.142e-09,3.534e-09,3.087e-09, 3.039e-09\PG=C01 [X(C4H9Br1)]\\@ The archive entry for this job was punched. The hours that make us happy make us wise. -- John Masefield Job cpu time: 1 days 1 hours 25 minutes 51.7 seconds. Elapsed time: 0 days 2 hours 8 minutes 19.7 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 7 10:14:56 2022.