Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/154432/Gau-2945609.inp" -scrdir="/scratch/webmo-1704971/154432/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2945610. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 17-Sep-2024 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- C6H13Br ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 C 4 B5 3 A4 2 D3 0 H 6 B6 4 A5 3 D4 0 H 6 B7 4 A6 3 D5 0 H 6 B8 4 A7 3 D6 0 H 4 B9 3 A8 2 D7 0 H 3 B10 2 A9 1 D8 0 C 3 B11 2 A10 1 D9 0 H 12 B12 3 A11 2 D10 0 H 12 B13 3 A12 2 D11 0 H 12 B14 3 A13 2 D12 0 Br 2 B15 1 A14 3 D13 0 H 2 B16 1 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.52231 B2 1.53945 B3 1.53525 B4 1.09589 B5 1.09341 B6 1.09 B7 1.09 B8 1.09 B9 1.09656 B10 1.10427 B11 1.54774 B12 1.09878 B13 1.09748 B14 1.53503 B15 2.01799 B16 1.09215 B17 1.09327 B18 1.09323 B19 1.09861 A1 115.84474 A2 112.17715 A3 110.50402 A4 111.49733 A5 109.47122 A6 109.47122 A7 109.47122 A8 110.94548 A9 102.01123 A10 116.71497 A11 106.38796 A12 108.98051 A13 117.74357 A14 107.76507 A15 110.04093 A16 110.76889 A17 111.85807 A18 109.52837 D1 -179.22941 D2 173.93399 D3 -65.3999 D4 -104.99928 D5 15.00072 D6 135.00072 D7 54.36475 D8 -65.47929 D9 48.36246 D10 -166.05257 D11 -52.85764 D12 72.06076 D13 127.511 D14 -123.15613 D15 173.32218 D16 -66.08972 D17 53.92277 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5223 estimate D2E/DX2 ! ! R2 R(1,18) 1.0933 estimate D2E/DX2 ! ! R3 R(1,19) 1.0932 estimate D2E/DX2 ! ! R4 R(1,20) 1.0986 estimate D2E/DX2 ! ! R5 R(2,3) 1.5395 estimate D2E/DX2 ! ! R6 R(2,16) 2.018 estimate D2E/DX2 ! ! R7 R(2,17) 1.0922 estimate D2E/DX2 ! ! R8 R(3,4) 1.5353 estimate D2E/DX2 ! ! R9 R(3,11) 1.1043 estimate D2E/DX2 ! ! R10 R(3,12) 1.5477 estimate D2E/DX2 ! ! R11 R(4,5) 1.0959 estimate D2E/DX2 ! ! R12 R(4,6) 1.0934 estimate D2E/DX2 ! ! R13 R(4,10) 1.0966 estimate D2E/DX2 ! ! R14 R(6,7) 1.09 estimate D2E/DX2 ! ! R15 R(6,8) 1.09 estimate D2E/DX2 ! ! R16 R(6,9) 1.09 estimate D2E/DX2 ! ! R17 R(12,13) 1.0988 estimate D2E/DX2 ! ! R18 R(12,14) 1.0975 estimate D2E/DX2 ! ! R19 R(12,15) 1.535 estimate D2E/DX2 ! ! A1 A(2,1,18) 110.7689 estimate D2E/DX2 ! ! A2 A(2,1,19) 111.8581 estimate D2E/DX2 ! ! A3 A(2,1,20) 109.5284 estimate D2E/DX2 ! ! A4 A(18,1,19) 108.0333 estimate D2E/DX2 ! ! A5 A(18,1,20) 108.304 estimate D2E/DX2 ! ! A6 A(19,1,20) 108.2445 estimate D2E/DX2 ! ! A7 A(1,2,3) 115.8447 estimate D2E/DX2 ! ! A8 A(1,2,16) 107.7651 estimate D2E/DX2 ! ! A9 A(1,2,17) 110.0409 estimate D2E/DX2 ! ! A10 A(3,2,16) 112.8841 estimate D2E/DX2 ! ! A11 A(3,2,17) 108.2415 estimate D2E/DX2 ! ! A12 A(16,2,17) 101.0473 estimate D2E/DX2 ! ! A13 A(2,3,4) 112.1771 estimate D2E/DX2 ! ! A14 A(2,3,11) 102.0112 estimate D2E/DX2 ! ! A15 A(2,3,12) 116.715 estimate D2E/DX2 ! ! A16 A(4,3,11) 106.6327 estimate D2E/DX2 ! ! A17 A(4,3,12) 112.8399 estimate D2E/DX2 ! ! A18 A(11,3,12) 105.0467 estimate D2E/DX2 ! ! A19 A(3,4,5) 110.504 estimate D2E/DX2 ! ! A20 A(3,4,6) 111.4973 estimate D2E/DX2 ! ! A21 A(3,4,10) 110.9455 estimate D2E/DX2 ! ! A22 A(5,4,6) 108.429 estimate D2E/DX2 ! ! A23 A(5,4,10) 107.8457 estimate D2E/DX2 ! ! A24 A(6,4,10) 107.4804 estimate D2E/DX2 ! ! A25 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A26 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A27 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A28 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A29 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A30 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A31 A(3,12,13) 106.388 estimate D2E/DX2 ! ! A32 A(3,12,14) 108.9805 estimate D2E/DX2 ! ! A33 A(3,12,15) 117.7436 estimate D2E/DX2 ! ! A34 A(13,12,14) 105.3996 estimate D2E/DX2 ! ! A35 A(13,12,15) 108.4925 estimate D2E/DX2 ! ! A36 A(14,12,15) 109.1264 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 173.3222 estimate D2E/DX2 ! ! D2 D(18,1,2,16) -59.1668 estimate D2E/DX2 ! ! D3 D(18,1,2,17) 50.166 estimate D2E/DX2 ! ! D4 D(19,1,2,3) -66.0897 estimate D2E/DX2 ! ! D5 D(19,1,2,16) 61.4213 estimate D2E/DX2 ! ! D6 D(19,1,2,17) 170.7542 estimate D2E/DX2 ! ! D7 D(20,1,2,3) 53.9228 estimate D2E/DX2 ! ! D8 D(20,1,2,16) -178.5662 estimate D2E/DX2 ! ! D9 D(20,1,2,17) -69.2334 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -179.2294 estimate D2E/DX2 ! ! D11 D(1,2,3,11) -65.4793 estimate D2E/DX2 ! ! D12 D(1,2,3,12) 48.3625 estimate D2E/DX2 ! ! D13 D(16,2,3,4) 55.85 estimate D2E/DX2 ! ! D14 D(16,2,3,11) 169.6002 estimate D2E/DX2 ! ! D15 D(16,2,3,12) -76.5581 estimate D2E/DX2 ! ! D16 D(17,2,3,4) -55.1341 estimate D2E/DX2 ! ! D17 D(17,2,3,11) 58.616 estimate D2E/DX2 ! ! D18 D(17,2,3,12) 172.4578 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 173.934 estimate D2E/DX2 ! ! D20 D(2,3,4,6) -65.3999 estimate D2E/DX2 ! ! D21 D(2,3,4,10) 54.3647 estimate D2E/DX2 ! ! D22 D(11,3,4,5) 63.06 estimate D2E/DX2 ! ! D23 D(11,3,4,6) -176.2739 estimate D2E/DX2 ! ! D24 D(11,3,4,10) -56.5093 estimate D2E/DX2 ! ! D25 D(12,3,4,5) -51.7629 estimate D2E/DX2 ! ! D26 D(12,3,4,6) 68.9032 estimate D2E/DX2 ! ! D27 D(12,3,4,10) -171.3322 estimate D2E/DX2 ! ! D28 D(2,3,12,13) -166.0526 estimate D2E/DX2 ! ! D29 D(2,3,12,14) -52.8576 estimate D2E/DX2 ! ! D30 D(2,3,12,15) 72.0608 estimate D2E/DX2 ! ! D31 D(4,3,12,13) 61.8416 estimate D2E/DX2 ! ! D32 D(4,3,12,14) 175.0365 estimate D2E/DX2 ! ! D33 D(4,3,12,15) -60.0451 estimate D2E/DX2 ! ! D34 D(11,3,12,13) -53.9334 estimate D2E/DX2 ! ! D35 D(11,3,12,14) 59.2616 estimate D2E/DX2 ! ! D36 D(11,3,12,15) -175.82 estimate D2E/DX2 ! ! D37 D(3,4,6,7) -104.9993 estimate D2E/DX2 ! ! D38 D(3,4,6,8) 15.0007 estimate D2E/DX2 ! ! D39 D(3,4,6,9) 135.0007 estimate D2E/DX2 ! ! D40 D(5,4,6,7) 16.8746 estimate D2E/DX2 ! ! D41 D(5,4,6,8) 136.8746 estimate D2E/DX2 ! ! D42 D(5,4,6,9) -103.1254 estimate D2E/DX2 ! ! D43 D(10,4,6,7) 133.2083 estimate D2E/DX2 ! ! D44 D(10,4,6,8) -106.7917 estimate D2E/DX2 ! ! D45 D(10,4,6,9) 13.2083 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 110 maximum allowed number of steps= 120. 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 1.522305 3 6 0 1.385476 0.000000 2.193406 4 6 0 1.287325 -0.019120 3.725399 5 1 0 2.282030 -0.127180 4.172456 6 6 0 0.833655 0.898665 4.109330 7 1 0 1.606358 1.529918 4.548133 8 1 0 0.348195 1.433142 3.292774 9 1 0 0.094157 0.647855 4.869814 10 1 0 0.671709 -0.859287 4.068305 11 1 0 1.787707 -0.982684 1.890157 12 6 0 2.412110 1.033249 1.670029 13 1 0 3.389755 0.727665 2.067692 14 1 0 2.496248 0.932421 0.580434 15 1 0 2.183086 2.509653 2.022322 16 35 0 -1.170187 1.524411 2.138023 17 1 0 -0.561153 -0.858966 1.896576 18 1 0 -1.015293 -0.118871 -0.387673 19 1 0 0.411238 0.927562 -0.407019 20 1 0 0.609730 -0.836847 -0.367237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522305 0.000000 3 C 2.594335 1.539454 0.000000 4 C 3.941595 2.551704 1.535253 0.000000 5 H 4.757439 3.499591 2.176379 1.095890 0.000000 6 C 4.288259 2.862739 2.186977 1.093411 1.775987 7 H 5.060292 3.751889 2.816768 1.782749 1.828562 8 H 3.607977 2.304278 2.082896 1.782749 2.635936 9 H 4.913621 3.410924 3.041444 1.782749 2.423587 10 H 4.211968 2.769780 2.182449 1.096562 1.771994 11 H 2.781053 2.072891 1.104272 2.132358 2.486993 12 C 3.110446 2.628250 1.547741 2.568495 2.761459 13 H 4.036742 3.509613 2.135986 2.779549 2.527419 14 H 2.727191 2.826267 2.169079 3.501104 3.751168 15 H 3.892815 3.363665 2.638903 3.177665 3.403786 16 Br 2.874771 2.017988 2.976291 3.307811 4.334105 17 H 2.156320 1.092151 2.148323 2.732545 3.714677 18 H 1.093271 2.166326 3.527009 4.714803 5.627361 19 H 1.093231 2.179858 2.927750 4.329043 5.058057 20 H 1.098612 2.154635 2.803388 4.228177 4.889686 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 H 1.090000 1.779963 0.000000 9 H 1.090000 1.779963 1.779963 0.000000 10 H 1.765872 2.610001 2.441585 1.802072 0.000000 11 H 3.061767 3.662089 3.142569 3.795409 2.450512 12 C 2.908577 3.029753 2.655741 3.969894 3.516022 13 H 3.275847 3.158592 3.354044 4.326572 3.729430 14 H 3.901084 4.109932 3.495946 4.924409 4.324859 15 H 2.961731 2.769877 2.477852 3.992259 4.221382 16 Br 2.879755 3.676665 1.909781 3.135219 3.577791 17 H 3.151354 4.175599 2.833733 3.397070 2.497270 18 H 4.967597 5.826984 4.220608 5.427700 4.821818 19 H 4.536152 5.132707 3.734710 5.293746 4.825889 20 H 4.806432 5.545783 4.314734 5.467803 4.436032 11 12 13 14 15 11 H 0.000000 12 C 2.121867 0.000000 13 H 2.350185 1.098776 0.000000 14 H 2.425908 1.097480 1.747059 0.000000 15 H 3.517131 1.535035 2.152578 2.159808 0.000000 16 Br 3.885370 3.645972 4.629560 4.027317 3.496931 17 H 2.352124 3.531584 4.261027 3.780079 4.346752 18 H 3.713690 4.160362 5.113697 3.791223 4.790287 19 H 3.289487 2.885964 3.877592 2.307023 3.397669 20 H 2.550436 3.300952 4.013118 2.754513 4.402784 16 17 18 19 20 16 Br 0.000000 17 H 2.471782 0.000000 18 H 3.017203 2.443722 0.000000 19 H 3.055221 3.073073 1.769290 0.000000 20 H 3.875561 2.548785 1.776685 1.775985 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.569585 2.227651 -0.359150 2 6 0 -0.069276 0.822564 -0.663838 3 6 0 1.397599 0.537537 -0.293763 4 6 0 1.818300 -0.894452 -0.653515 5 1 0 2.891112 -1.034618 -0.479155 6 6 0 1.272313 -1.633372 -0.060689 7 1 0 1.929996 -2.041071 0.706993 8 1 0 0.413473 -1.157042 0.412177 9 1 0 0.929188 -2.438619 -0.710260 10 1 0 1.618945 -1.107746 -1.710497 11 1 0 1.942502 1.209023 -0.980498 12 6 0 1.851824 0.958744 1.124605 13 1 0 2.949888 0.919248 1.122970 14 1 0 1.598424 2.014965 1.281604 15 1 0 1.336797 0.135831 2.313677 16 35 0 -1.358173 -0.485038 0.173540 17 1 0 -0.203922 0.599099 -1.724369 18 1 0 -1.576109 2.376047 -0.759311 19 1 0 -0.600296 2.424601 0.715755 20 1 0 0.098987 2.964574 -0.824880 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1919778 1.4225244 1.0352752 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 563.5828895994 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 7.34D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2807.83238652 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0058 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.88859 -61.85111 -56.37099 -56.36748 -56.36741 Alpha occ. eigenvalues -- -10.24971 -10.21746 -10.20315 -10.19324 -10.14994 Alpha occ. eigenvalues -- -10.11317 -8.56233 -6.51522 -6.50377 -6.50323 Alpha occ. eigenvalues -- -2.63101 -2.62797 -2.62753 -2.61841 -2.61835 Alpha occ. eigenvalues -- -0.89238 -0.81765 -0.75032 -0.71849 -0.65192 Alpha occ. eigenvalues -- -0.57856 -0.55156 -0.51764 -0.49967 -0.47207 Alpha occ. eigenvalues -- -0.43354 -0.41222 -0.39996 -0.39007 -0.37965 Alpha occ. eigenvalues -- -0.35560 -0.34785 -0.31806 -0.30670 -0.27409 Alpha occ. eigenvalues -- -0.26613 -0.21936 Alpha virt. eigenvalues -- -0.00119 0.02851 0.06594 0.08834 0.10517 Alpha virt. eigenvalues -- 0.12817 0.13821 0.14726 0.16496 0.17250 Alpha virt. eigenvalues -- 0.18420 0.19328 0.20317 0.22040 0.23085 Alpha virt. eigenvalues -- 0.24620 0.29323 0.31690 0.34673 0.35497 Alpha virt. eigenvalues -- 0.40504 0.42806 0.44339 0.46753 0.47183 Alpha virt. eigenvalues -- 0.49678 0.51187 0.51941 0.54573 0.56598 Alpha virt. eigenvalues -- 0.60099 0.60230 0.64488 0.65575 0.67236 Alpha virt. eigenvalues -- 0.70200 0.73127 0.73449 0.75100 0.78081 Alpha virt. eigenvalues -- 0.79338 0.80622 0.84051 0.84764 0.86795 Alpha virt. eigenvalues -- 0.88577 0.89272 0.89840 0.91047 0.94995 Alpha virt. eigenvalues -- 0.95295 0.97142 0.98516 1.00025 1.01791 Alpha virt. eigenvalues -- 1.04045 1.06829 1.15956 1.17754 1.23875 Alpha virt. eigenvalues -- 1.30261 1.38286 1.42032 1.44741 1.50889 Alpha virt. eigenvalues -- 1.58149 1.61748 1.69462 1.71696 1.73939 Alpha virt. eigenvalues -- 1.75102 1.82738 1.85259 1.88373 1.91750 Alpha virt. eigenvalues -- 1.97373 2.02371 2.05033 2.06814 2.09657 Alpha virt. eigenvalues -- 2.12678 2.20548 2.23273 2.28854 2.30844 Alpha virt. eigenvalues -- 2.34907 2.36363 2.42279 2.48977 2.54934 Alpha virt. eigenvalues -- 2.61529 2.66289 2.70924 2.76897 2.89490 Alpha virt. eigenvalues -- 3.41664 4.09373 4.22445 4.34558 4.36444 Alpha virt. eigenvalues -- 4.50873 4.64513 8.68400 73.93183 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.134380 0.358490 -0.038425 0.004179 -0.000135 0.000270 2 C 0.358490 5.040546 0.365692 -0.033933 0.003947 -0.029690 3 C -0.038425 0.365692 5.072743 0.422234 -0.039578 -0.087244 4 C 0.004179 -0.033933 0.422234 4.976150 0.392458 0.314116 5 H -0.000135 0.003947 -0.039578 0.392458 0.688443 -0.074002 6 C 0.000270 -0.029690 -0.087244 0.314116 -0.074002 5.293075 7 H 0.000015 0.000164 -0.000258 -0.053108 -0.065228 0.377333 8 H -0.000930 -0.014638 -0.041670 -0.113697 0.014719 0.433779 9 H 0.000004 0.001624 0.014948 -0.056683 0.008660 0.398975 10 H 0.000084 -0.008347 -0.044251 0.415236 -0.039558 -0.098250 11 H -0.005107 -0.041478 0.349270 -0.042485 -0.001429 0.013001 12 C -0.006105 -0.049007 0.348444 -0.046530 -0.007920 -0.007037 13 H 0.000014 0.005266 -0.037848 -0.003980 0.005988 -0.000589 14 H 0.004695 -0.008203 -0.035139 0.004844 -0.000024 -0.000285 15 H -0.000296 -0.001987 -0.018825 -0.004354 -0.000093 0.003244 16 Br -0.058310 0.252149 -0.042366 0.001436 -0.001283 -0.102062 17 H -0.045984 0.368592 -0.045773 -0.001173 -0.000047 -0.002798 18 H 0.370107 -0.028156 0.004611 -0.000149 0.000003 0.000047 19 H 0.375133 -0.030067 -0.006557 -0.000022 0.000003 -0.000009 20 H 0.354648 -0.031476 -0.002656 0.000037 0.000004 0.000028 7 8 9 10 11 12 1 C 0.000015 -0.000930 0.000004 0.000084 -0.005107 -0.006105 2 C 0.000164 -0.014638 0.001624 -0.008347 -0.041478 -0.049007 3 C -0.000258 -0.041670 0.014948 -0.044251 0.349270 0.348444 4 C -0.053108 -0.113697 -0.056683 0.415236 -0.042485 -0.046530 5 H -0.065228 0.014719 0.008660 -0.039558 -0.001429 -0.007920 6 C 0.377333 0.433779 0.398975 -0.098250 0.013001 -0.007037 7 H 0.653888 -0.021259 -0.034855 0.018776 -0.000497 0.004501 8 H -0.021259 0.563504 -0.033812 0.009316 0.002629 0.001839 9 H -0.034855 -0.033812 0.642459 -0.063073 -0.000721 -0.000237 10 H 0.018776 0.009316 -0.063073 0.687886 -0.003385 0.006015 11 H -0.000497 0.002629 -0.000721 -0.003385 0.630131 -0.041494 12 C 0.004501 0.001839 -0.000237 0.006015 -0.041494 5.131414 13 H -0.000347 0.000366 -0.000033 -0.000048 -0.003019 0.361568 14 H 0.000007 -0.000567 0.000009 -0.000150 -0.002188 0.365777 15 H -0.001053 0.002385 0.000051 -0.000039 0.002454 0.319050 16 Br 0.003741 0.004045 -0.000814 -0.000626 0.004538 -0.001657 17 H -0.000007 0.002113 -0.000334 0.006252 -0.004293 0.005515 18 H -0.000001 0.000113 -0.000002 -0.000001 -0.000043 0.000175 19 H -0.000004 0.000031 0.000001 -0.000002 0.000031 0.002824 20 H -0.000001 0.000011 0.000000 -0.000011 0.004405 -0.000978 13 14 15 16 17 18 1 C 0.000014 0.004695 -0.000296 -0.058310 -0.045984 0.370107 2 C 0.005266 -0.008203 -0.001987 0.252149 0.368592 -0.028156 3 C -0.037848 -0.035139 -0.018825 -0.042366 -0.045773 0.004611 4 C -0.003980 0.004844 -0.004354 0.001436 -0.001173 -0.000149 5 H 0.005988 -0.000024 -0.000093 -0.001283 -0.000047 0.000003 6 C -0.000589 -0.000285 0.003244 -0.102062 -0.002798 0.000047 7 H -0.000347 0.000007 -0.001053 0.003741 -0.000007 -0.000001 8 H 0.000366 -0.000567 0.002385 0.004045 0.002113 0.000113 9 H -0.000033 0.000009 0.000051 -0.000814 -0.000334 -0.000002 10 H -0.000048 -0.000150 -0.000039 -0.000626 0.006252 -0.000001 11 H -0.003019 -0.002188 0.002454 0.004538 -0.004293 -0.000043 12 C 0.361568 0.365777 0.319050 -0.001657 0.005515 0.000175 13 H 0.571062 -0.038606 -0.016568 -0.000123 -0.000160 -0.000001 14 H -0.038606 0.567564 -0.016957 0.000083 -0.000071 -0.000065 15 H -0.016568 -0.016957 0.672605 0.002061 -0.000002 -0.000008 16 Br -0.000123 0.000083 0.002061 35.132843 -0.046823 0.002064 17 H -0.000160 -0.000071 -0.000002 -0.046823 0.586010 -0.004194 18 H -0.000001 -0.000065 -0.000008 0.002064 -0.004194 0.541578 19 H -0.000078 0.001344 0.000468 -0.000941 0.005011 -0.027435 20 H -0.000022 0.000726 0.000024 0.005465 -0.001675 -0.027898 19 20 1 C 0.375133 0.354648 2 C -0.030067 -0.031476 3 C -0.006557 -0.002656 4 C -0.000022 0.000037 5 H 0.000003 0.000004 6 C -0.000009 0.000028 7 H -0.000004 -0.000001 8 H 0.000031 0.000011 9 H 0.000001 0.000000 10 H -0.000002 -0.000011 11 H 0.000031 0.004405 12 C 0.002824 -0.000978 13 H -0.000078 -0.000022 14 H 0.001344 0.000726 15 H 0.000468 0.000024 16 Br -0.000941 0.005465 17 H 0.005011 -0.001675 18 H -0.027435 -0.027898 19 H 0.534238 -0.029061 20 H -0.029061 0.577879 Mulliken charges: 1 1 C -0.446725 2 C -0.119489 3 C -0.137351 4 C -0.174575 5 H 0.115070 6 C -0.431899 7 H 0.118194 8 H 0.191721 9 H 0.123832 10 H 0.114177 11 H 0.139679 12 C -0.386159 13 H 0.157157 14 H 0.157206 15 H 0.057839 16 Br -0.153416 17 H 0.179840 18 H 0.169256 19 H 0.175094 20 H 0.150552 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.048177 2 C 0.060350 3 C 0.002328 4 C 0.054672 6 C 0.001847 12 C -0.013958 16 Br -0.153416 Electronic spatial extent (au): = 1230.5695 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4117 Y= 1.7030 Z= -1.0652 Tot= 2.4552 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.4162 YY= -56.8919 ZZ= -58.4117 XY= 0.1583 XZ= 0.1218 YZ= -0.3927 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1762 YY= 1.3481 ZZ= -0.1718 XY= 0.1583 XZ= 0.1218 YZ= -0.3927 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.4011 YYY= -8.2413 ZZZ= 0.5528 XYY= -14.7458 XXY= -4.9130 XXZ= 3.2587 XZZ= -17.0146 YZZ= -5.7540 YYZ= -1.0476 XYZ= 1.3391 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -743.0240 YYYY= -588.2451 ZZZZ= -227.9721 XXXY= 23.2842 XXXZ= -4.6874 YYYX= 24.6588 YYYZ= 0.7023 ZZZX= -12.2608 ZZZY= -5.7296 XXYY= -214.4642 XXZZ= -170.2275 YYZZ= -132.6596 XXYZ= -6.3207 YYXZ= -6.7494 ZZXY= 5.3099 N-N= 5.635828895994D+02 E-N=-7.807631854266D+03 KE= 2.791541401789D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000842436 0.001042256 0.000134154 2 6 0.002092132 -0.003301332 -0.000273104 3 6 0.014431486 -0.016368982 -0.019994193 4 6 0.318751411 -0.652107303 -0.262883139 5 1 0.012896969 -0.035169331 -0.011369505 6 6 -0.306245288 0.658108692 0.291793044 7 1 -0.013921691 0.030470840 0.008481939 8 1 0.005152121 0.022977384 0.041136882 9 1 -0.010715585 0.032460119 0.013370457 10 1 0.014120254 -0.031026494 -0.020108465 11 1 0.002205983 0.001159986 -0.004300197 12 6 -0.010304042 0.052065656 0.013591584 13 1 -0.001357863 0.011460050 0.003764892 14 1 -0.002719362 0.012425462 0.002422621 15 1 0.011407828 -0.089742112 -0.021252353 16 35 -0.036390124 0.005662994 -0.035309998 17 1 0.000455217 -0.000606549 -0.000168572 18 1 -0.000226342 0.000240315 0.000431425 19 1 -0.000210281 0.000299829 0.000285475 20 1 -0.000265257 -0.000051480 0.000247051 ------------------------------------------------------------------- Cartesian Forces: Max 0.658108692 RMS 0.143256869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.884236466 RMS 0.092414470 Search for a local minimum. Step number 1 out of a maximum of 110 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 0.00244 0.00300 0.00471 0.02572 Eigenvalues --- 0.03712 0.04690 0.04697 0.04796 0.05148 Eigenvalues --- 0.05535 0.05650 0.05751 0.05825 0.06011 Eigenvalues --- 0.06144 0.09572 0.09572 0.10064 0.10472 Eigenvalues --- 0.10560 0.13007 0.13517 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17867 0.18090 0.18778 Eigenvalues --- 0.21948 0.23269 0.27844 0.28567 0.28944 Eigenvalues --- 0.30146 0.33214 0.33818 0.33836 0.33962 Eigenvalues --- 0.34065 0.34141 0.34437 0.34442 0.34565 Eigenvalues --- 0.34813 0.34813 0.34813 1.83533 RFO step: Lambda=-4.58005931D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.10771144 RMS(Int)= 0.00387544 Iteration 2 RMS(Cart)= 0.00732814 RMS(Int)= 0.00041357 Iteration 3 RMS(Cart)= 0.00003245 RMS(Int)= 0.00041292 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00041292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87674 -0.00110 0.00000 -0.00081 -0.00081 2.87593 R2 2.06598 0.00003 0.00000 0.00002 0.00002 2.06601 R3 2.06591 0.00007 0.00000 0.00005 0.00005 2.06595 R4 2.07608 -0.00019 0.00000 -0.00013 -0.00013 2.07594 R5 2.90915 0.04544 0.00000 0.03393 0.03393 2.94307 R6 3.81344 0.01461 0.00000 0.01367 0.01367 3.82712 R7 2.06387 0.00019 0.00000 0.00013 0.00013 2.06399 R8 2.90121 0.05869 0.00000 0.04359 0.04359 2.94480 R9 2.08677 0.00095 0.00000 0.00067 0.00067 2.08744 R10 2.92481 -0.01068 0.00000 -0.00805 -0.00805 2.91675 R11 2.07093 0.01054 0.00000 0.00732 0.00732 2.07825 R12 2.06625 0.88424 0.00000 0.21406 0.21406 2.28031 R13 2.07220 0.00956 0.00000 0.00664 0.00664 2.07884 R14 2.05980 0.01119 0.00000 0.00771 0.00771 2.06751 R15 2.05980 -0.02184 0.00000 -0.01504 -0.01504 2.04476 R16 2.05980 0.00913 0.00000 0.00629 0.00629 2.06609 R17 2.07639 -0.00303 0.00000 -0.00212 -0.00212 2.07427 R18 2.07394 -0.00375 0.00000 -0.00261 -0.00261 2.07132 R19 2.90080 -0.09290 0.00000 -0.09165 -0.09165 2.80915 A1 1.93328 -0.00066 0.00000 -0.00061 -0.00061 1.93267 A2 1.95229 -0.00033 0.00000 -0.00029 -0.00029 1.95200 A3 1.91163 -0.00001 0.00000 0.00001 0.00001 1.91164 A4 1.88554 0.00028 0.00000 0.00022 0.00022 1.88576 A5 1.89026 0.00034 0.00000 0.00031 0.00031 1.89057 A6 1.88922 0.00042 0.00000 0.00041 0.00041 1.88963 A7 2.02187 -0.03953 0.00000 -0.03205 -0.03180 1.99007 A8 1.88086 -0.04680 0.00000 -0.04136 -0.04062 1.84024 A9 1.92058 0.01571 0.00000 0.00954 0.00943 1.93001 A10 1.97020 0.08510 0.00000 0.07495 0.07456 2.04476 A11 1.88917 -0.00134 0.00000 -0.00122 -0.00163 1.88754 A12 1.76361 -0.00849 0.00000 -0.00615 -0.00672 1.75688 A13 1.95786 0.07242 0.00000 0.06412 0.06437 2.02223 A14 1.78043 -0.02449 0.00000 -0.02382 -0.02358 1.75685 A15 2.03706 -0.02333 0.00000 -0.01856 -0.01862 2.01844 A16 1.86109 -0.01612 0.00000 -0.01596 -0.01563 1.84546 A17 1.96943 -0.03110 0.00000 -0.02468 -0.02481 1.94462 A18 1.83341 0.01870 0.00000 0.01415 0.01368 1.84709 A19 1.92866 -0.03904 0.00000 -0.03536 -0.03588 1.89278 A20 1.94600 0.09527 0.00000 0.07981 0.07998 2.02597 A21 1.93636 -0.04869 0.00000 -0.04355 -0.04524 1.89113 A22 1.89244 -0.02284 0.00000 -0.01656 -0.01569 1.87675 A23 1.88226 0.00696 0.00000 0.00092 -0.00032 1.88194 A24 1.87589 0.00738 0.00000 0.01414 0.01485 1.89074 A25 1.91063 0.02881 0.00000 0.02565 0.02521 1.93584 A26 1.91063 0.04614 0.00000 0.04152 0.04084 1.95147 A27 1.91063 0.03737 0.00000 0.03373 0.03309 1.94373 A28 1.91063 -0.04135 0.00000 -0.03747 -0.03793 1.87271 A29 1.91063 -0.03473 0.00000 -0.03133 -0.03172 1.87892 A30 1.91063 -0.03624 0.00000 -0.03209 -0.03290 1.87773 A31 1.85682 0.01101 0.00000 0.01021 0.01017 1.86699 A32 1.90207 0.01162 0.00000 0.01062 0.01059 1.91266 A33 2.05501 -0.01151 0.00000 -0.01092 -0.01090 2.04411 A34 1.83957 -0.00018 0.00000 0.00124 0.00112 1.84069 A35 1.89355 -0.00430 0.00000 -0.00432 -0.00430 1.88925 A36 1.90462 -0.00534 0.00000 -0.00539 -0.00537 1.89924 D1 3.02504 -0.02094 0.00000 -0.01957 -0.01980 3.00524 D2 -1.03266 0.02364 0.00000 0.02170 0.02194 -1.01072 D3 0.87556 -0.00224 0.00000 -0.00162 -0.00163 0.87393 D4 -1.15348 -0.02126 0.00000 -0.01991 -0.02014 -1.17363 D5 1.07200 0.02332 0.00000 0.02136 0.02160 1.09360 D6 2.98022 -0.00256 0.00000 -0.00196 -0.00197 2.97825 D7 0.94113 -0.02095 0.00000 -0.01958 -0.01981 0.92132 D8 -3.11657 0.02363 0.00000 0.02169 0.02193 -3.09464 D9 -1.20835 -0.00225 0.00000 -0.00163 -0.00164 -1.20999 D10 -3.12814 0.00337 0.00000 0.00999 0.00980 -3.11834 D11 -1.14283 0.00136 0.00000 0.00511 0.00459 -1.13824 D12 0.84408 -0.00243 0.00000 -0.00157 -0.00187 0.84222 D13 0.97477 0.02729 0.00000 0.02890 0.02951 1.00428 D14 2.96008 0.02528 0.00000 0.02402 0.02430 2.98438 D15 -1.33619 0.02149 0.00000 0.01734 0.01784 -1.31835 D16 -0.96227 -0.00556 0.00000 -0.00160 -0.00158 -0.96385 D17 1.02304 -0.00756 0.00000 -0.00648 -0.00679 1.01625 D18 3.00996 -0.01135 0.00000 -0.01316 -0.01325 2.99671 D19 3.03572 -0.03392 0.00000 -0.03967 -0.03902 2.99670 D20 -1.14144 -0.02569 0.00000 -0.03133 -0.03115 -1.17259 D21 0.94884 0.01435 0.00000 0.01042 0.00950 0.95835 D22 1.10060 -0.03057 0.00000 -0.03326 -0.03249 1.06812 D23 -3.07656 -0.02234 0.00000 -0.02492 -0.02461 -3.10117 D24 -0.98627 0.01770 0.00000 0.01684 0.01604 -0.97023 D25 -0.90343 -0.02711 0.00000 -0.02777 -0.02716 -0.93059 D26 1.20259 -0.01887 0.00000 -0.01943 -0.01928 1.18330 D27 -2.99031 0.02117 0.00000 0.02233 0.02137 -2.96894 D28 -2.89816 0.02202 0.00000 0.02123 0.02117 -2.87700 D29 -0.92254 0.03275 0.00000 0.03274 0.03275 -0.88979 D30 1.25770 0.02660 0.00000 0.02608 0.02606 1.28376 D31 1.07934 -0.03099 0.00000 -0.03088 -0.03087 1.04847 D32 3.05496 -0.02026 0.00000 -0.01937 -0.01929 3.03567 D33 -1.04798 -0.02642 0.00000 -0.02602 -0.02598 -1.07397 D34 -0.94131 -0.00729 0.00000 -0.00786 -0.00792 -0.94924 D35 1.03431 0.00344 0.00000 0.00364 0.00366 1.03797 D36 -3.06864 -0.00271 0.00000 -0.00301 -0.00303 -3.07167 D37 -1.83258 0.00292 0.00000 0.00370 0.00410 -1.82848 D38 0.26181 -0.00183 0.00000 -0.00106 -0.00074 0.26108 D39 2.35621 0.00493 0.00000 0.00571 0.00624 2.36245 D40 0.29452 -0.00047 0.00000 -0.00073 -0.00056 0.29395 D41 2.38891 -0.00522 0.00000 -0.00549 -0.00540 2.38351 D42 -1.79988 0.00154 0.00000 0.00128 0.00158 -1.79830 D43 2.32492 -0.00020 0.00000 -0.00074 -0.00137 2.32355 D44 -1.86387 -0.00495 0.00000 -0.00551 -0.00620 -1.87007 D45 0.23053 0.00180 0.00000 0.00127 0.00077 0.23130 Item Value Threshold Converged? Maximum Force 0.884236 0.000450 NO RMS Force 0.092414 0.000300 NO Maximum Displacement 0.520889 0.001800 NO RMS Displacement 0.113280 0.001200 NO Predicted change in Energy=-2.077435D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038121 -0.015840 -0.055178 2 6 0 -0.043427 -0.004368 1.464470 3 6 0 1.343035 -0.008705 2.173852 4 6 0 1.309563 -0.029887 3.731670 5 1 0 2.334725 -0.181629 4.099765 6 6 0 0.874217 0.960361 4.266438 7 1 0 1.682325 1.558676 4.697703 8 1 0 0.342424 1.593425 3.568417 9 1 0 0.182845 0.705611 5.074194 10 1 0 0.705267 -0.890952 4.053483 11 1 0 1.725489 -0.999126 1.868903 12 6 0 2.366782 1.018741 1.645999 13 1 0 3.349323 0.720262 2.033778 14 1 0 2.444523 0.933303 0.556005 15 1 0 2.140130 2.444542 2.000273 16 35 0 -1.312568 1.505217 1.924863 17 1 0 -0.612688 -0.863992 1.824928 18 1 0 -0.953593 -0.151241 -0.494994 19 1 0 0.458237 0.914321 -0.446982 20 1 0 0.677418 -0.847130 -0.382361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521878 0.000000 3 C 2.582910 1.557407 0.000000 4 C 3.994619 2.640346 1.558322 0.000000 5 H 4.750309 3.554125 2.173130 1.099762 0.000000 6 C 4.508701 3.102224 2.353252 1.206687 1.861452 7 H 5.269952 3.984360 2.990256 1.896235 1.952388 8 H 3.976528 2.669909 2.347947 1.896616 2.720738 9 H 5.181881 3.685834 3.204414 1.900742 2.523349 10 H 4.253470 2.837175 2.172124 1.100077 1.777756 11 H 2.741560 2.069342 1.104626 2.140635 2.452798 12 C 3.063825 2.624654 1.543480 2.562686 2.731828 13 H 3.983672 3.515672 2.139207 2.757931 2.472068 14 H 2.658042 2.809702 2.172115 3.507238 3.716634 15 H 3.833641 3.324480 2.585326 3.132152 3.367864 16 Br 2.838756 2.025223 3.066950 3.535062 4.569288 17 H 2.162802 1.092219 2.162895 2.833098 3.785201 18 H 1.093283 2.165520 3.523855 4.795966 5.650290 19 H 1.093255 2.179290 2.916095 4.367770 5.039367 20 H 1.098541 2.154217 2.771322 4.241786 4.824834 6 7 8 9 10 6 C 0.000000 7 H 1.094080 0.000000 8 H 1.082039 1.752664 0.000000 9 H 1.093326 1.765759 1.755290 0.000000 10 H 1.871163 2.714837 2.557161 1.965651 0.000000 11 H 3.211297 3.813965 3.394487 3.944587 2.413493 12 C 3.016265 3.173785 2.850259 4.076782 3.493357 13 H 3.341941 3.252433 3.486972 4.389866 3.696790 14 H 4.029132 4.257429 3.732185 5.057772 4.311064 15 H 2.990122 2.875843 2.532829 4.037801 4.171333 16 Br 3.249903 4.081775 2.334105 3.576858 3.787388 17 H 3.391182 4.403322 3.160837 3.695166 2.589245 18 H 5.219941 6.069266 4.608126 5.748177 4.897717 19 H 4.731964 5.327417 4.074067 5.531978 4.855329 20 H 4.991702 5.710061 4.655876 5.694699 4.436149 11 12 13 14 15 11 H 0.000000 12 C 2.129021 0.000000 13 H 2.370721 1.097656 0.000000 14 H 2.444380 1.096098 1.745813 0.000000 15 H 3.471028 1.486536 2.106278 2.112442 0.000000 16 Br 3.937596 3.721833 4.728768 4.039380 3.578987 17 H 2.342492 3.529014 4.272120 3.766559 4.307569 18 H 3.672111 4.120388 5.066487 3.718605 4.747165 19 H 3.260450 2.834434 3.814473 2.225236 3.340569 20 H 2.487921 3.232595 3.928553 2.678270 4.318747 16 17 18 19 20 16 Br 0.000000 17 H 2.472442 0.000000 18 H 2.954391 2.450769 0.000000 19 H 3.018370 3.077475 1.769460 0.000000 20 H 3.849268 2.556714 1.776835 1.776211 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743617 2.148510 -0.342885 2 6 0 -0.144391 0.786569 -0.662507 3 6 0 1.364375 0.656579 -0.298850 4 6 0 2.030069 -0.710947 -0.638100 5 1 0 3.113689 -0.620892 -0.473375 6 6 0 1.643581 -1.661208 -0.002708 7 1 0 2.380240 -1.952090 0.752098 8 1 0 0.718170 -1.448448 0.516094 9 1 0 1.469485 -2.527120 -0.647107 10 1 0 1.867942 -0.919682 -1.705955 11 1 0 1.807039 1.387197 -0.999168 12 6 0 1.754815 1.138273 1.114606 13 1 0 2.847226 1.244805 1.126404 14 1 0 1.360938 2.147581 1.280701 15 1 0 1.358997 0.274876 2.258137 16 35 0 -1.411915 -0.565259 0.154482 17 1 0 -0.259614 0.555911 -1.723856 18 1 0 -1.758191 2.228359 -0.742299 19 1 0 -0.788366 2.330547 0.734179 20 1 0 -0.129519 2.936340 -0.800050 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1542575 1.2926990 0.9526069 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 546.7050576732 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 7.38D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/154432/Gau-2945610.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999008 0.002968 0.007295 -0.043825 Ang= 5.10 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.01509199 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000723295 -0.002637893 -0.001351448 2 6 0.003838038 -0.001048476 0.003752951 3 6 0.001494048 0.003989603 -0.003214835 4 6 0.139120582 -0.334618034 -0.175211029 5 1 0.004018108 -0.023960215 -0.010960093 6 6 -0.138430611 0.337080999 0.184327922 7 1 -0.007899318 0.016471773 0.006202092 8 1 -0.006741453 0.014855854 0.011744885 9 1 -0.003688831 0.015920161 0.008221788 10 1 0.009385585 -0.016394360 -0.012421113 11 1 0.002478704 0.002081167 -0.001975666 12 6 -0.009768743 0.055587837 0.013315624 13 1 -0.000896678 0.010141264 0.003755661 14 1 -0.001985199 0.011206108 0.001853817 15 1 0.011309648 -0.088923037 -0.021585905 16 35 -0.002871295 0.000552330 -0.006332540 17 1 0.000499186 -0.000200820 -0.000273114 18 1 0.000016409 0.000038331 0.000202905 19 1 -0.000634510 0.000014512 0.000514627 20 1 0.000033035 -0.000157102 -0.000566529 ------------------------------------------------------------------- Cartesian Forces: Max 0.337080999 RMS 0.075648893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.465236552 RMS 0.048065776 Search for a local minimum. Step number 2 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.83D-01 DEPred=-2.08D-01 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 3.24D-01 DXNew= 5.0454D-01 9.7281D-01 Trust test= 8.79D-01 RLast= 3.24D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.19676914 RMS(Int)= 0.02385590 Iteration 2 RMS(Cart)= 0.04252163 RMS(Int)= 0.00263030 Iteration 3 RMS(Cart)= 0.00121602 RMS(Int)= 0.00250434 Iteration 4 RMS(Cart)= 0.00000603 RMS(Int)= 0.00250434 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00250434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87593 0.00122 -0.00161 0.00000 -0.00161 2.87432 R2 2.06601 -0.00010 0.00005 0.00000 0.00005 2.06605 R3 2.06595 -0.00042 0.00009 0.00000 0.00009 2.06604 R4 2.07594 0.00031 -0.00027 0.00000 -0.00027 2.07567 R5 2.94307 0.00041 0.06785 0.00000 0.06785 3.01092 R6 3.82712 0.00077 0.02734 0.00000 0.02734 3.85446 R7 2.06399 -0.00019 0.00026 0.00000 0.00026 2.06425 R8 2.94480 0.01186 0.08719 0.00000 0.08719 3.03199 R9 2.08744 -0.00046 0.00134 0.00000 0.00134 2.08878 R10 2.91675 -0.00796 -0.01610 0.00000 -0.01610 2.90065 R11 2.07825 0.00338 0.01464 0.00000 0.01464 2.09289 R12 2.28031 0.46524 0.42812 0.00000 0.42812 2.70843 R13 2.07884 0.00404 0.01328 0.00000 0.01328 2.09213 R14 2.06751 0.00562 0.01542 0.00000 0.01542 2.08293 R15 2.04476 0.00443 -0.03009 0.00000 -0.03009 2.01467 R16 2.06609 0.00470 0.01257 0.00000 0.01257 2.07866 R17 2.07427 -0.00223 -0.00423 0.00000 -0.00423 2.07004 R18 2.07132 -0.00286 -0.00522 0.00000 -0.00522 2.06610 R19 2.80915 -0.09216 -0.18330 0.00000 -0.18330 2.62585 A1 1.93267 -0.00037 -0.00122 0.00000 -0.00122 1.93145 A2 1.95200 -0.00071 -0.00059 0.00000 -0.00059 1.95141 A3 1.91164 0.00099 0.00002 0.00000 0.00002 1.91167 A4 1.88576 0.00019 0.00044 0.00000 0.00044 1.88619 A5 1.89057 -0.00020 0.00062 0.00000 0.00062 1.89119 A6 1.88963 0.00012 0.00082 0.00000 0.00082 1.89045 A7 1.99007 -0.00448 -0.06360 0.00000 -0.06127 1.92881 A8 1.84024 -0.00598 -0.08123 0.00000 -0.07634 1.76389 A9 1.93001 0.00079 0.01886 0.00000 0.01806 1.94807 A10 2.04476 0.01083 0.14911 0.00000 0.14622 2.19098 A11 1.88754 -0.00039 -0.00326 0.00000 -0.00618 1.88136 A12 1.75688 -0.00035 -0.01345 0.00000 -0.01695 1.73993 A13 2.02223 0.01238 0.12874 0.00000 0.13017 2.15240 A14 1.75685 -0.00405 -0.04717 0.00000 -0.04570 1.71115 A15 2.01844 -0.00483 -0.03724 0.00000 -0.03772 1.98072 A16 1.84546 -0.00335 -0.03126 0.00000 -0.02922 1.81624 A17 1.94462 -0.00370 -0.04962 0.00000 -0.05049 1.89413 A18 1.84709 0.00270 0.02736 0.00000 0.02450 1.87159 A19 1.89278 -0.01936 -0.07176 0.00000 -0.07410 1.81868 A20 2.02597 0.02478 0.15996 0.00000 0.15969 2.18567 A21 1.89113 -0.01881 -0.09047 0.00000 -0.09947 1.79166 A22 1.87675 0.00516 -0.03139 0.00000 -0.02618 1.85057 A23 1.88194 -0.00272 -0.00064 0.00000 -0.00837 1.87357 A24 1.89074 0.00957 0.02970 0.00000 0.03309 1.92383 A25 1.93584 0.01755 0.05041 0.00000 0.04819 1.98403 A26 1.95147 0.01946 0.08168 0.00000 0.07807 2.02954 A27 1.94373 0.01636 0.06619 0.00000 0.06273 2.00646 A28 1.87271 -0.01980 -0.07586 0.00000 -0.07792 1.79479 A29 1.87892 -0.01830 -0.06343 0.00000 -0.06514 1.81378 A30 1.87773 -0.01884 -0.06580 0.00000 -0.06984 1.80790 A31 1.86699 0.00973 0.02034 0.00000 0.02009 1.88708 A32 1.91266 0.01117 0.02117 0.00000 0.02093 1.93359 A33 2.04411 -0.01154 -0.02180 0.00000 -0.02166 2.02246 A34 1.84069 -0.00052 0.00224 0.00000 0.00153 1.84222 A35 1.88925 -0.00335 -0.00860 0.00000 -0.00846 1.88079 A36 1.89924 -0.00447 -0.01075 0.00000 -0.01062 1.88862 D1 3.00524 -0.00297 -0.03960 0.00000 -0.04113 2.96411 D2 -1.01072 0.00316 0.04388 0.00000 0.04547 -0.96525 D3 0.87393 0.00018 -0.00326 0.00000 -0.00332 0.87062 D4 -1.17363 -0.00347 -0.04028 0.00000 -0.04182 -1.21544 D5 1.09360 0.00266 0.04319 0.00000 0.04478 1.13838 D6 2.97825 -0.00032 -0.00395 0.00000 -0.00400 2.97425 D7 0.92132 -0.00312 -0.03962 0.00000 -0.04115 0.88017 D8 -3.09464 0.00301 0.04386 0.00000 0.04545 -3.04919 D9 -1.20999 0.00003 -0.00328 0.00000 -0.00333 -1.21333 D10 -3.11834 0.00300 0.01960 0.00000 0.01844 -3.09990 D11 -1.13824 0.00169 0.00918 0.00000 0.00605 -1.13219 D12 0.84222 0.00043 -0.00373 0.00000 -0.00554 0.83668 D13 1.00428 0.00611 0.05902 0.00000 0.06256 1.06683 D14 2.98438 0.00480 0.04860 0.00000 0.05016 3.03454 D15 -1.31835 0.00354 0.03568 0.00000 0.03858 -1.27977 D16 -0.96385 0.00064 -0.00316 0.00000 -0.00292 -0.96677 D17 1.01625 -0.00066 -0.01358 0.00000 -0.01531 1.00094 D18 2.99671 -0.00192 -0.02649 0.00000 -0.02690 2.96981 D19 2.99670 -0.01519 -0.07805 0.00000 -0.07354 2.92316 D20 -1.17259 -0.00644 -0.06230 0.00000 -0.06106 -1.23365 D21 0.95835 0.00867 0.01901 0.00000 0.01279 0.97114 D22 1.06812 -0.01416 -0.06497 0.00000 -0.05978 1.00833 D23 -3.10117 -0.00541 -0.04922 0.00000 -0.04730 3.13471 D24 -0.97023 0.00970 0.03209 0.00000 0.02654 -0.94369 D25 -0.93059 -0.01366 -0.05432 0.00000 -0.05001 -0.98060 D26 1.18330 -0.00491 -0.03857 0.00000 -0.03753 1.14577 D27 -2.96894 0.01020 0.04274 0.00000 0.03631 -2.93262 D28 -2.87700 -0.00006 0.04234 0.00000 0.04186 -2.83514 D29 -0.88979 0.00992 0.06550 0.00000 0.06549 -0.82430 D30 1.28376 0.00443 0.05212 0.00000 0.05189 1.33565 D31 1.04847 -0.00988 -0.06175 0.00000 -0.06164 0.98683 D32 3.03567 0.00010 -0.03858 0.00000 -0.03801 2.99766 D33 -1.07397 -0.00540 -0.05196 0.00000 -0.05161 -1.12558 D34 -0.94924 -0.00562 -0.01584 0.00000 -0.01618 -0.96541 D35 1.03797 0.00436 0.00732 0.00000 0.00745 1.04542 D36 -3.07167 -0.00114 -0.00606 0.00000 -0.00615 -3.07782 D37 -1.82848 0.00263 0.00820 0.00000 0.01050 -1.81798 D38 0.26108 0.00245 -0.00147 0.00000 0.00046 0.26154 D39 2.36245 0.00310 0.01248 0.00000 0.01541 2.37785 D40 0.29395 -0.00193 -0.00113 0.00000 0.00034 0.29430 D41 2.38351 -0.00211 -0.01080 0.00000 -0.00970 2.37382 D42 -1.79830 -0.00146 0.00315 0.00000 0.00525 -1.79305 D43 2.32355 0.00253 -0.00274 0.00000 -0.00677 2.31679 D44 -1.87007 0.00235 -0.01241 0.00000 -0.01681 -1.88688 D45 0.23130 0.00300 0.00154 0.00000 -0.00186 0.22944 Item Value Threshold Converged? Maximum Force 0.465237 0.000450 NO RMS Force 0.048066 0.000300 NO Maximum Displacement 1.103847 0.001800 NO RMS Displacement 0.232816 0.001200 NO Predicted change in Energy=-1.617793D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113809 -0.050886 -0.162630 2 6 0 -0.139281 -0.006903 1.336545 3 6 0 1.239033 -0.012146 2.135836 4 6 0 1.328980 -0.027890 3.737695 5 1 0 2.391162 -0.260573 3.947933 6 6 0 0.986500 1.067797 4.595804 7 1 0 1.860951 1.595946 5.009719 8 1 0 0.421778 1.855970 4.152547 9 1 0 0.397137 0.795395 5.483725 10 1 0 0.735654 -0.923502 4.005142 11 1 0 1.587020 -1.017930 1.837394 12 6 0 2.260829 1.000190 1.599919 13 1 0 3.249630 0.719093 1.978333 14 1 0 2.334944 0.937204 0.510922 15 1 0 2.037009 2.327753 1.943864 16 35 0 -1.569701 1.442734 1.449655 17 1 0 -0.722728 -0.867478 1.671567 18 1 0 -0.818098 -0.228127 -0.706188 19 1 0 0.547598 0.883460 -0.528878 20 1 0 0.809921 -0.868520 -0.393680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521025 0.000000 3 C 2.559410 1.593313 0.000000 4 C 4.085304 2.814561 1.604459 0.000000 5 H 4.703939 3.645112 2.161669 1.107507 0.000000 6 C 4.965455 3.611805 2.698424 1.433239 2.038966 7 H 5.702434 4.479091 3.351409 2.130230 2.203447 8 H 4.727759 3.422711 2.867906 2.131677 2.898292 9 H 5.716450 4.257996 3.545317 2.143537 2.729443 10 H 4.303309 2.954162 2.139688 1.107107 1.784224 11 H 2.665637 2.062314 1.105334 2.158219 2.382144 12 C 2.970023 2.616129 1.534958 2.548602 2.668273 13 H 3.874270 3.524724 2.145231 2.709656 2.361364 14 H 2.522585 2.773948 2.177759 3.515030 3.640176 15 H 3.714020 3.248953 2.479667 3.044370 3.292591 16 Br 2.768497 2.039692 3.236744 3.974948 4.983080 17 H 2.175063 1.092355 2.189897 3.030396 3.904675 18 H 1.093307 2.163907 3.515045 4.939447 5.653428 19 H 1.093304 2.178154 2.894977 4.432241 4.974874 20 H 1.098400 2.153381 2.704805 4.247863 4.660422 6 7 8 9 10 6 C 0.000000 7 H 1.102239 0.000000 8 H 1.066116 1.695161 0.000000 9 H 1.099979 1.734449 1.702193 0.000000 10 H 2.092147 2.936510 2.801020 2.292468 0.000000 11 H 3.509944 4.119591 3.870016 4.242605 2.330852 12 C 3.256350 3.484474 3.260426 4.312683 3.436836 13 H 3.477716 3.447695 3.743854 4.519990 3.623003 14 H 4.303676 4.571410 4.214946 5.338912 4.269606 15 H 3.118309 3.156898 2.776659 4.191410 4.063626 16 Br 4.070994 4.946402 3.382658 4.534448 4.176631 17 H 3.901014 4.887444 3.857762 4.307180 2.752378 18 H 5.748662 6.570855 5.430291 6.390573 5.009423 19 H 5.146745 5.736600 4.783027 6.015130 4.884446 20 H 5.354947 6.031167 5.314291 6.122328 4.399793 11 12 13 14 15 11 H 0.000000 12 C 2.140846 0.000000 13 H 2.408607 1.095418 0.000000 14 H 2.478199 1.093333 1.742848 0.000000 15 H 3.377488 1.389539 2.014802 2.018840 0.000000 16 Br 4.021206 3.858936 4.901949 4.047596 3.746446 17 H 2.320575 3.520644 4.288466 3.735417 4.230816 18 H 3.588619 4.038154 4.964906 3.575057 4.659071 19 H 3.208570 2.735062 3.689729 2.068496 3.227813 20 H 2.367255 3.093808 3.754882 2.530739 4.145603 16 17 18 19 20 16 Br 0.000000 17 H 2.470565 0.000000 18 H 2.829195 2.464059 0.000000 19 H 2.951328 3.085688 1.769800 0.000000 20 H 3.795048 2.571821 1.777136 1.776662 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.948229 2.000479 -0.293672 2 6 0 -0.250954 0.696237 -0.649029 3 6 0 1.304278 0.785424 -0.314451 4 6 0 2.341068 -0.400275 -0.620188 5 1 0 3.336000 0.067970 -0.488169 6 6 0 2.396368 -1.650720 0.078026 7 1 0 3.232694 -1.722154 0.792440 8 1 0 1.550038 -1.893622 0.679131 9 1 0 2.520079 -2.535574 -0.563599 10 1 0 2.198876 -0.573235 -1.704417 11 1 0 1.574108 1.572445 -1.042155 12 6 0 1.597859 1.340964 1.086007 13 1 0 2.645441 1.659973 1.113297 14 1 0 1.011419 2.243936 1.276024 15 1 0 1.395012 0.461178 2.142250 16 35 0 -1.553963 -0.668097 0.126279 17 1 0 -0.351005 0.462934 -1.711478 18 1 0 -1.969569 2.010641 -0.683647 19 1 0 -0.996597 2.153623 0.787771 20 1 0 -0.400135 2.842628 -0.737362 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1400636 1.0472424 0.8039815 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 520.1574834153 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 7.46D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/154432/Gau-2945610.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998216 0.000930 0.008205 -0.059124 Ang= 6.84 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.12294895 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001244092 -0.009349527 -0.004347286 2 6 0.006776996 -0.002291559 0.007216316 3 6 -0.007966560 0.030318109 0.012011552 4 6 0.007019168 -0.070059420 -0.049099429 5 1 -0.006992182 -0.009090954 -0.005941779 6 6 -0.010158761 0.058063595 0.047797754 7 1 0.000738330 -0.003352839 -0.002681555 8 1 -0.014939711 0.012688144 -0.015156234 9 1 0.001490062 -0.005893187 -0.002690643 10 1 0.005756539 0.001976672 0.003072639 11 1 0.002420925 0.003160458 0.001812257 12 6 -0.007322123 0.060311871 0.011331097 13 1 0.000066232 0.007357667 0.003753272 14 1 -0.000358174 0.008674023 0.001019693 15 1 0.010814248 -0.083824266 -0.020569843 16 35 0.011057953 0.002534898 0.014931035 17 1 0.000846354 -0.000004993 -0.001087963 18 1 0.000673883 -0.000300435 0.000087297 19 1 -0.001898332 -0.000690370 0.000506589 20 1 0.000731062 -0.000227886 -0.001964768 ------------------------------------------------------------------- Cartesian Forces: Max 0.083824266 RMS 0.021318510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086920106 RMS 0.014249063 Search for a local minimum. Step number 3 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00244 0.00302 0.00471 0.02220 Eigenvalues --- 0.03987 0.04440 0.04702 0.04840 0.04946 Eigenvalues --- 0.05439 0.05547 0.05745 0.05757 0.06144 Eigenvalues --- 0.06574 0.08866 0.09026 0.09344 0.10248 Eigenvalues --- 0.11822 0.13522 0.14105 0.15979 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16177 0.17300 0.19260 0.20213 Eigenvalues --- 0.23334 0.24313 0.27856 0.28655 0.29840 Eigenvalues --- 0.30189 0.33215 0.33819 0.33836 0.33962 Eigenvalues --- 0.34081 0.34181 0.34437 0.34442 0.34565 Eigenvalues --- 0.34811 0.34813 0.35059 0.86792 RFO step: Lambda=-7.93366953D-02 EMin= 2.29997744D-03 Quartic linear search produced a step of 0.14819. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.847 Iteration 1 RMS(Cart)= 0.08184851 RMS(Int)= 0.02808746 Iteration 2 RMS(Cart)= 0.01898702 RMS(Int)= 0.00801481 Iteration 3 RMS(Cart)= 0.00757619 RMS(Int)= 0.00054836 Iteration 4 RMS(Cart)= 0.00001174 RMS(Int)= 0.00054831 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87432 0.00607 -0.00024 0.01465 0.01441 2.88873 R2 2.06605 -0.00057 0.00001 -0.00126 -0.00125 2.06480 R3 2.06604 -0.00151 0.00001 -0.00330 -0.00329 2.06276 R4 2.07567 0.00105 -0.00004 0.00228 0.00224 2.07791 R5 3.01092 -0.02454 0.01006 -0.05197 -0.04191 2.96901 R6 3.85446 -0.00512 0.00405 -0.01653 -0.01248 3.84198 R7 2.06425 -0.00078 0.00004 -0.00167 -0.00164 2.06262 R8 3.03199 -0.02546 0.01292 -0.05372 -0.04080 2.99119 R9 2.08878 -0.00260 0.00020 -0.00571 -0.00551 2.08326 R10 2.90065 -0.00125 -0.00239 -0.00385 -0.00624 2.89441 R11 2.09289 -0.00592 0.00217 -0.01187 -0.00971 2.08318 R12 2.70843 0.06881 0.06344 0.05677 0.12021 2.82864 R13 2.09213 -0.00394 0.00197 -0.00778 -0.00581 2.08632 R14 2.08293 -0.00203 0.00229 -0.00337 -0.00108 2.08185 R15 2.01467 0.02360 -0.00446 0.04659 0.04213 2.05680 R16 2.07866 -0.00151 0.00186 -0.00245 -0.00059 2.07807 R17 2.07004 -0.00053 -0.00063 -0.00136 -0.00198 2.06806 R18 2.06610 -0.00154 -0.00077 -0.00368 -0.00445 2.06165 R19 2.62585 -0.08692 -0.02716 -0.44685 -0.47402 2.15183 A1 1.93145 -0.00017 -0.00018 -0.00148 -0.00167 1.92977 A2 1.95141 -0.00090 -0.00009 -0.00371 -0.00381 1.94760 A3 1.91167 0.00290 0.00000 0.01215 0.01215 1.92382 A4 1.88619 -0.00021 0.00006 -0.00261 -0.00256 1.88363 A5 1.89119 -0.00116 0.00009 -0.00385 -0.00377 1.88742 A6 1.89045 -0.00054 0.00012 -0.00072 -0.00060 1.88985 A7 1.92881 0.01451 -0.00908 0.04163 0.03327 1.96208 A8 1.76389 0.01615 -0.01131 0.05556 0.04592 1.80981 A9 1.94807 -0.00971 0.00268 -0.02557 -0.02281 1.92526 A10 2.19098 -0.03036 0.02167 -0.09081 -0.07033 2.12065 A11 1.88136 0.00211 -0.00092 0.00062 -0.00093 1.88043 A12 1.73993 0.00568 -0.00251 0.01478 0.01146 1.75139 A13 2.15240 -0.02601 0.01929 -0.07521 -0.05589 2.09652 A14 1.71115 0.00674 -0.00677 0.02100 0.01401 1.72516 A15 1.98072 0.00958 -0.00559 0.02860 0.02315 2.00387 A16 1.81624 0.00229 -0.00433 0.00107 -0.00315 1.81309 A17 1.89413 0.01285 -0.00748 0.03340 0.02607 1.92020 A18 1.87159 -0.00553 0.00363 -0.00721 -0.00405 1.86754 A19 1.81868 0.00298 -0.01098 -0.00680 -0.01717 1.80151 A20 2.18567 -0.03315 0.02367 -0.08121 -0.05711 2.12856 A21 1.79166 0.01525 -0.01474 0.03727 0.02211 1.81377 A22 1.85057 0.01754 -0.00388 0.06015 0.05618 1.90674 A23 1.87357 -0.00768 -0.00124 -0.03035 -0.03299 1.84058 A24 1.92383 0.00600 0.00490 0.01943 0.02455 1.94838 A25 1.98403 -0.00165 0.00714 -0.00289 0.00409 1.98811 A26 2.02954 -0.00662 0.01157 -0.01761 -0.00636 2.02318 A27 2.00646 -0.00650 0.00930 -0.01988 -0.01089 1.99557 A28 1.79479 0.00595 -0.01155 0.01641 0.00470 1.79949 A29 1.81378 0.00485 -0.00965 0.01318 0.00340 1.81718 A30 1.80790 0.00668 -0.01035 0.01824 0.00750 1.81540 A31 1.88708 0.00677 0.00298 0.03082 0.03275 1.91984 A32 1.93359 0.01030 0.00310 0.04438 0.04668 1.98027 A33 2.02246 -0.01108 -0.00321 -0.05155 -0.05430 1.96816 A34 1.84222 -0.00106 0.00023 0.01282 0.01087 1.85309 A35 1.88079 -0.00151 -0.00125 -0.01379 -0.01477 1.86602 A36 1.88862 -0.00285 -0.00157 -0.01824 -0.01926 1.86936 D1 2.96411 0.00762 -0.00610 0.01760 0.01083 2.97494 D2 -0.96525 -0.00923 0.00674 -0.02870 -0.02122 -0.98647 D3 0.87062 0.00161 -0.00049 0.00569 0.00512 0.87574 D4 -1.21544 0.00663 -0.00620 0.01077 0.00390 -1.21154 D5 1.13838 -0.01022 0.00664 -0.03553 -0.02815 1.11023 D6 2.97425 0.00062 -0.00059 -0.00115 -0.00181 2.97244 D7 0.88017 0.00732 -0.00610 0.01560 0.00882 0.88899 D8 -3.04919 -0.00953 0.00674 -0.03070 -0.02323 -3.07242 D9 -1.21333 0.00131 -0.00049 0.00368 0.00311 -1.21021 D10 -3.09990 0.00740 0.00273 0.03414 0.03624 -3.06366 D11 -1.13219 0.00436 0.00090 0.01947 0.01941 -1.11278 D12 0.83668 0.00484 -0.00082 0.03201 0.03064 0.86732 D13 1.06683 -0.00590 0.00927 -0.01467 -0.00435 1.06248 D14 3.03454 -0.00894 0.00743 -0.02935 -0.02118 3.01337 D15 -1.27977 -0.00846 0.00572 -0.01681 -0.00995 -1.28972 D16 -0.96677 0.00572 -0.00043 0.02865 0.02802 -0.93875 D17 1.00094 0.00267 -0.00227 0.01397 0.01120 1.01214 D18 2.96981 0.00316 -0.00399 0.02651 0.02243 2.99223 D19 2.92316 -0.00326 -0.01090 -0.02564 -0.03629 2.88687 D20 -1.23365 0.00032 -0.00905 -0.00623 -0.01469 -1.24834 D21 0.97114 -0.00147 0.00190 -0.00382 -0.00228 0.96885 D22 1.00833 -0.00076 -0.00886 -0.01600 -0.02485 0.98348 D23 3.13471 0.00283 -0.00701 0.00341 -0.00325 3.13146 D24 -0.94369 0.00103 0.00393 0.00582 0.00915 -0.93453 D25 -0.98060 -0.00100 -0.00741 -0.02245 -0.02985 -1.01046 D26 1.14577 0.00259 -0.00556 -0.00305 -0.00825 1.13752 D27 -2.93262 0.00079 0.00538 -0.00063 0.00415 -2.92847 D28 -2.83514 -0.01286 0.00620 -0.06165 -0.05599 -2.89112 D29 -0.82430 -0.00468 0.00970 -0.00463 0.00589 -0.81841 D30 1.33565 -0.00859 0.00769 -0.03251 -0.02478 1.31086 D31 0.98683 0.00244 -0.00913 -0.01427 -0.02410 0.96273 D32 2.99766 0.01061 -0.00563 0.04275 0.03778 3.03544 D33 -1.12558 0.00670 -0.00765 0.01487 0.00711 -1.11847 D34 -0.96541 -0.00354 -0.00240 -0.02767 -0.03077 -0.99618 D35 1.04542 0.00464 0.00110 0.02935 0.03111 1.07653 D36 -3.07782 0.00073 -0.00091 0.00148 0.00044 -3.07738 D37 -1.81798 0.00137 0.00156 0.00733 0.00940 -1.80858 D38 0.26154 0.00297 0.00007 0.01360 0.01414 0.27568 D39 2.37785 0.00114 0.00228 0.00715 0.01002 2.38788 D40 0.29430 -0.00205 0.00005 -0.00423 -0.00466 0.28964 D41 2.37382 -0.00045 -0.00144 0.00204 0.00008 2.37390 D42 -1.79305 -0.00228 0.00078 -0.00441 -0.00403 -1.79709 D43 2.31679 0.00153 -0.00100 0.00275 0.00169 2.31848 D44 -1.88688 0.00314 -0.00249 0.00903 0.00643 -1.88045 D45 0.22944 0.00130 -0.00028 0.00258 0.00231 0.23175 Item Value Threshold Converged? Maximum Force 0.086920 0.000450 NO RMS Force 0.014249 0.000300 NO Maximum Displacement 0.465101 0.001800 NO RMS Displacement 0.092406 0.001200 NO Predicted change in Energy=-4.774292D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079293 -0.053842 -0.148633 2 6 0 -0.088424 -0.003004 1.369940 3 6 0 1.289168 -0.006654 2.125378 4 6 0 1.327792 -0.064599 3.706714 5 1 0 2.376785 -0.324743 3.923882 6 6 0 0.923569 1.102451 4.552390 7 1 0 1.772212 1.652103 4.989836 8 1 0 0.358190 1.883126 4.046891 9 1 0 0.299067 0.839748 5.418561 10 1 0 0.743362 -0.968093 3.953757 11 1 0 1.649842 -1.001202 1.815363 12 6 0 2.305801 1.018117 1.613252 13 1 0 3.301011 0.785836 2.004716 14 1 0 2.401644 1.029149 0.526548 15 1 0 2.061658 2.081633 1.938779 16 35 0 -1.452100 1.477870 1.654279 17 1 0 -0.660342 -0.865448 1.717001 18 1 0 -0.884484 -0.219811 -0.635933 19 1 0 0.496788 0.876546 -0.537978 20 1 0 0.751315 -0.877596 -0.429521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528652 0.000000 3 C 2.576266 1.571133 0.000000 4 C 4.052477 2.733126 1.582869 0.000000 5 H 4.683720 3.564182 2.125726 1.102371 0.000000 6 C 4.914207 3.517691 2.693356 1.496853 2.131605 7 H 5.672749 4.393745 3.345135 2.188830 2.325873 8 H 4.629476 3.304999 2.851351 2.202154 2.994085 9 H 5.642734 4.153517 3.541434 2.192382 2.811942 10 H 4.255167 2.880864 2.136642 1.104033 1.755808 11 H 2.687265 2.053380 1.102416 2.134983 2.330643 12 C 3.034908 2.614231 1.531656 2.551737 2.673448 13 H 3.965026 3.537440 2.165667 2.741100 2.402244 14 H 2.649915 2.824375 2.206071 3.530283 3.657256 15 H 3.584314 3.048302 2.234390 2.875842 3.135376 16 Br 2.818119 2.033088 3.152822 3.784111 4.802173 17 H 2.164799 1.091490 2.169075 2.924550 3.792997 18 H 1.092645 2.168927 3.520658 4.876150 5.607031 19 H 1.091564 2.180879 2.915711 4.426481 4.988555 20 H 1.099583 2.169824 2.752332 4.254613 4.679735 6 7 8 9 10 6 C 0.000000 7 H 1.101668 0.000000 8 H 1.088410 1.715219 0.000000 9 H 1.099667 1.736054 1.724416 0.000000 10 H 2.162865 2.999570 2.878625 2.368826 0.000000 11 H 3.527626 4.139116 3.868777 4.265762 2.322828 12 C 3.249032 3.476777 3.234815 4.305714 3.444446 13 H 3.499016 3.463898 3.746294 4.546307 3.662867 14 H 4.289229 4.550297 4.159062 5.328085 4.299376 15 H 3.014134 3.094709 2.717599 4.093640 3.885726 16 Br 3.766137 4.642465 3.027536 4.200428 4.011282 17 H 3.797477 4.792372 3.744390 4.186849 2.642726 18 H 5.651206 6.497028 5.281612 6.259421 4.926973 19 H 5.113220 5.725812 4.696109 5.959933 4.862014 20 H 5.363739 6.067210 5.273936 6.111780 4.384219 11 12 13 14 15 11 H 0.000000 12 C 2.132787 0.000000 13 H 2.440434 1.094368 0.000000 14 H 2.519638 1.090978 1.747296 0.000000 15 H 3.112667 1.138701 1.794277 1.793797 0.000000 16 Br 3.974140 3.786142 4.815991 4.040355 3.576585 17 H 2.316259 3.515193 4.301376 3.792418 4.017929 18 H 3.611403 4.095023 5.050022 3.702689 4.539332 19 H 3.223924 2.814314 3.786448 2.187460 3.167866 20 H 2.421184 3.191093 3.897880 2.696912 4.010346 16 17 18 19 20 16 Br 0.000000 17 H 2.474258 0.000000 18 H 2.906781 2.450180 0.000000 19 H 2.994285 3.075455 1.766213 0.000000 20 H 3.839984 2.569140 1.775141 1.775827 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.962665 2.064251 -0.300139 2 6 0 -0.244182 0.758345 -0.639504 3 6 0 1.287166 0.809127 -0.291864 4 6 0 2.227499 -0.407867 -0.666261 5 1 0 3.240362 0.013565 -0.557978 6 6 0 2.157106 -1.715676 0.058481 7 1 0 2.977028 -1.872481 0.777377 8 1 0 1.265731 -1.878004 0.661588 9 1 0 2.200898 -2.598933 -0.595128 10 1 0 2.076592 -0.535793 -1.752425 11 1 0 1.593352 1.604760 -0.990819 12 6 0 1.609480 1.305544 1.120813 13 1 0 2.672900 1.552402 1.197228 14 1 0 1.066753 2.210588 1.397536 15 1 0 1.391844 0.526284 1.922079 16 35 0 -1.461779 -0.675455 0.131934 17 1 0 -0.336279 0.541160 -1.705196 18 1 0 -1.977756 2.060171 -0.704426 19 1 0 -1.031310 2.216302 0.778602 20 1 0 -0.424263 2.918560 -0.735297 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0584014 1.1513339 0.8537125 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 526.9359201994 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 7.43D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/154432/Gau-2945610.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999947 -0.006803 -0.003804 0.006772 Ang= -1.18 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.17211239 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000344464 -0.004992762 0.000002656 2 6 0.005280710 -0.003125449 0.002088905 3 6 -0.005606774 0.013881211 0.005466294 4 6 0.000516993 -0.030737201 -0.026141192 5 1 -0.003875414 -0.001640478 0.001262149 6 6 -0.005913231 0.031279233 0.019572844 7 1 0.002374623 -0.005336674 -0.003285234 8 1 -0.005078383 -0.001669426 -0.009056051 9 1 0.001535968 -0.006148120 -0.003184897 10 1 0.000798726 0.004267501 0.004543004 11 1 0.001634614 0.000293604 0.000789511 12 6 -0.003195958 0.025642414 0.005318636 13 1 0.000401091 -0.000123368 0.002281345 14 1 -0.001418702 -0.000152397 -0.002100975 15 1 0.002680919 -0.023077434 -0.006328859 16 35 0.010270935 0.000617046 0.008101846 17 1 -0.000265956 0.000064588 0.000347925 18 1 -0.000265473 -0.000109257 0.000074599 19 1 -0.000273463 0.000601410 -0.000062927 20 1 0.000054309 0.000465559 0.000310423 ------------------------------------------------------------------- Cartesian Forces: Max 0.031279233 RMS 0.009196132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023937303 RMS 0.006381779 Search for a local minimum. Step number 4 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.92D-02 DEPred=-4.77D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.41D-01 DXNew= 8.4853D-01 1.6230D+00 Trust test= 1.03D+00 RLast= 5.41D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00244 0.00301 0.00471 0.02293 Eigenvalues --- 0.03913 0.04546 0.04853 0.05045 0.05122 Eigenvalues --- 0.05244 0.05487 0.05565 0.05697 0.06143 Eigenvalues --- 0.06641 0.08911 0.09036 0.09527 0.11229 Eigenvalues --- 0.13067 0.13603 0.13990 0.15952 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16160 0.16982 0.17895 0.19328 0.19846 Eigenvalues --- 0.23277 0.23650 0.27847 0.28323 0.29102 Eigenvalues --- 0.30206 0.33223 0.33823 0.33840 0.33985 Eigenvalues --- 0.34070 0.34146 0.34438 0.34446 0.34566 Eigenvalues --- 0.34813 0.34845 0.35094 0.77864 RFO step: Lambda=-1.06981354D-02 EMin= 2.30087388D-03 Quartic linear search produced a step of 0.28640. Iteration 1 RMS(Cart)= 0.10820394 RMS(Int)= 0.00444696 Iteration 2 RMS(Cart)= 0.00536495 RMS(Int)= 0.00050731 Iteration 3 RMS(Cart)= 0.00000778 RMS(Int)= 0.00050727 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88873 -0.00020 0.00413 -0.00791 -0.00378 2.88495 R2 2.06480 0.00022 -0.00036 0.00136 0.00100 2.06580 R3 2.06276 0.00043 -0.00094 0.00304 0.00210 2.06485 R4 2.07791 -0.00039 0.00064 -0.00249 -0.00185 2.07606 R5 2.96901 -0.01852 -0.01200 -0.04925 -0.06126 2.90775 R6 3.84198 -0.00531 -0.00357 -0.03175 -0.03532 3.80666 R7 2.06262 0.00020 -0.00047 0.00149 0.00102 2.06363 R8 2.99119 -0.01614 -0.01168 -0.03435 -0.04604 2.94515 R9 2.08326 0.00005 -0.00158 0.00289 0.00131 2.08458 R10 2.89441 0.00079 -0.00179 0.00308 0.00130 2.89571 R11 2.08318 -0.00305 -0.00278 -0.00420 -0.00698 2.07620 R12 2.82864 0.01833 0.03443 0.02592 0.06035 2.88900 R13 2.08632 -0.00290 -0.00166 -0.00558 -0.00725 2.07907 R14 2.08185 -0.00214 -0.00031 -0.00438 -0.00469 2.07716 R15 2.05680 0.00565 0.01207 -0.00283 0.00924 2.06604 R16 2.07807 -0.00191 -0.00017 -0.00430 -0.00446 2.07361 R17 2.06806 0.00121 -0.00057 0.00451 0.00394 2.07200 R18 2.06165 0.00197 -0.00127 0.00821 0.00694 2.06859 R19 2.15183 -0.02394 -0.13576 0.04515 -0.09061 2.06122 A1 1.92977 -0.00021 -0.00048 -0.00022 -0.00070 1.92907 A2 1.94760 -0.00017 -0.00109 0.00080 -0.00029 1.94731 A3 1.92382 -0.00015 0.00348 -0.00929 -0.00582 1.91800 A4 1.88363 0.00007 -0.00073 0.00336 0.00262 1.88625 A5 1.88742 0.00027 -0.00108 0.00471 0.00363 1.89105 A6 1.88985 0.00021 -0.00017 0.00105 0.00087 1.89072 A7 1.96208 0.00926 0.00953 0.02085 0.03039 1.99247 A8 1.80981 0.01077 0.01315 0.02495 0.03873 1.84854 A9 1.92526 -0.00522 -0.00653 0.00832 0.00109 1.92635 A10 2.12065 -0.02092 -0.02014 -0.08659 -0.10681 2.01384 A11 1.88043 0.00157 -0.00027 0.01648 0.01557 1.89600 A12 1.75139 0.00388 0.00328 0.01998 0.02258 1.77397 A13 2.09652 -0.01531 -0.01601 -0.05883 -0.07476 2.02176 A14 1.72516 0.00465 0.00401 0.03339 0.03809 1.76325 A15 2.00387 0.00307 0.00663 -0.01581 -0.01049 1.99338 A16 1.81309 0.00097 -0.00090 0.01906 0.01862 1.83171 A17 1.92020 0.00917 0.00747 0.01560 0.02065 1.94084 A18 1.86754 -0.00229 -0.00116 0.02586 0.02409 1.89163 A19 1.80151 0.00645 -0.00492 0.03531 0.03014 1.83165 A20 2.12856 -0.01983 -0.01636 -0.04924 -0.06536 2.06320 A21 1.81377 0.01172 0.00633 0.04369 0.04926 1.86302 A22 1.90674 0.00578 0.01609 -0.00903 0.00739 1.91413 A23 1.84058 -0.00308 -0.00945 0.01156 0.00093 1.84151 A24 1.94838 0.00085 0.00703 -0.02056 -0.01288 1.93550 A25 1.98811 -0.00458 0.00117 -0.02194 -0.02096 1.96715 A26 2.02318 -0.00803 -0.00182 -0.03715 -0.03944 1.98374 A27 1.99557 -0.00612 -0.00312 -0.02494 -0.02854 1.96703 A28 1.79949 0.00835 0.00135 0.04215 0.04334 1.84283 A29 1.81718 0.00632 0.00097 0.02836 0.02915 1.84633 A30 1.81540 0.00732 0.00215 0.02820 0.02967 1.84507 A31 1.91984 -0.00033 0.00938 -0.01803 -0.00902 1.91082 A32 1.98027 -0.00067 0.01337 -0.03174 -0.01872 1.96155 A33 1.96816 -0.00356 -0.01555 0.00491 -0.01056 1.95760 A34 1.85309 0.00180 0.00311 0.00118 0.00351 1.85660 A35 1.86602 0.00161 -0.00423 0.02519 0.02103 1.88705 A36 1.86936 0.00162 -0.00552 0.02217 0.01672 1.88608 D1 2.97494 0.00542 0.00310 0.04190 0.04490 3.01984 D2 -0.98647 -0.00657 -0.00608 -0.03581 -0.04183 -1.02830 D3 0.87574 0.00085 0.00147 0.00122 0.00273 0.87848 D4 -1.21154 0.00525 0.00112 0.04653 0.04754 -1.16400 D5 1.11023 -0.00674 -0.00806 -0.03118 -0.03919 1.07105 D6 2.97244 0.00068 -0.00052 0.00585 0.00538 2.97782 D7 0.88899 0.00531 0.00253 0.04213 0.04455 0.93354 D8 -3.07242 -0.00668 -0.00665 -0.03559 -0.04218 -3.11460 D9 -1.21021 0.00074 0.00089 0.00144 0.00238 -1.20783 D10 -3.06366 0.00344 0.01038 -0.01978 -0.00879 -3.07246 D11 -1.11278 0.00170 0.00556 0.00298 0.00781 -1.10497 D12 0.86732 0.00284 0.00878 0.04627 0.05401 0.92133 D13 1.06248 -0.00298 -0.00125 0.00038 0.00049 1.06297 D14 3.01337 -0.00471 -0.00607 0.02314 0.01710 3.03046 D15 -1.28972 -0.00358 -0.00285 0.06643 0.06329 -1.22643 D16 -0.93875 0.00381 0.00803 0.01506 0.02411 -0.91464 D17 1.01214 0.00208 0.00321 0.03782 0.04071 1.05285 D18 2.99223 0.00321 0.00642 0.08111 0.08691 3.07914 D19 2.88687 0.00105 -0.01039 0.04615 0.03603 2.92290 D20 -1.24834 0.00110 -0.00421 0.03170 0.02761 -1.22073 D21 0.96885 -0.00184 -0.00065 0.00647 0.00495 0.97380 D22 0.98348 0.00165 -0.00712 0.01842 0.01185 0.99533 D23 3.13146 0.00170 -0.00093 0.00398 0.00343 3.13489 D24 -0.93453 -0.00124 0.00262 -0.02125 -0.01923 -0.95377 D25 -1.01046 -0.00020 -0.00855 -0.02784 -0.03590 -1.04636 D26 1.13752 -0.00015 -0.00236 -0.04228 -0.04432 1.09320 D27 -2.92847 -0.00309 0.00119 -0.06752 -0.06698 -2.99546 D28 -2.89112 -0.00628 -0.01603 -0.03262 -0.04934 -2.94047 D29 -0.81841 -0.00466 0.00169 -0.06437 -0.06292 -0.88133 D30 1.31086 -0.00577 -0.00710 -0.05535 -0.06290 1.24796 D31 0.96273 0.00376 -0.00690 0.05834 0.05184 1.01457 D32 3.03544 0.00538 0.01082 0.02658 0.03827 3.07371 D33 -1.11847 0.00427 0.00204 0.03561 0.03828 -1.08019 D34 -0.99618 -0.00058 -0.00881 0.01520 0.00597 -0.99020 D35 1.07653 0.00104 0.00891 -0.01656 -0.00760 1.06893 D36 -3.07738 -0.00007 0.00013 -0.00754 -0.00759 -3.08496 D37 -1.80858 0.00063 0.00269 0.00202 0.00503 -1.80355 D38 0.27568 0.00200 0.00405 0.01253 0.01675 0.29243 D39 2.38788 0.00039 0.00287 0.00009 0.00339 2.39126 D40 0.28964 -0.00017 -0.00133 0.00553 0.00421 0.29385 D41 2.37390 0.00120 0.00002 0.01604 0.01593 2.38983 D42 -1.79709 -0.00041 -0.00116 0.00360 0.00256 -1.79452 D43 2.31848 0.00011 0.00048 0.00211 0.00230 2.32077 D44 -1.88045 0.00148 0.00184 0.01261 0.01402 -1.86643 D45 0.23175 -0.00013 0.00066 0.00017 0.00065 0.23240 Item Value Threshold Converged? Maximum Force 0.023937 0.000450 NO RMS Force 0.006382 0.000300 NO Maximum Displacement 0.478003 0.001800 NO RMS Displacement 0.109265 0.001200 NO Predicted change in Energy=-1.061191D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051210 -0.044000 -0.102274 2 6 0 -0.017479 -0.019665 1.422637 3 6 0 1.356307 -0.041655 2.115369 4 6 0 1.331020 -0.114803 3.671953 5 1 0 2.364235 -0.351046 3.961338 6 6 0 0.847698 1.112151 4.445376 7 1 0 1.672962 1.683911 4.892858 8 1 0 0.293635 1.827452 3.831646 9 1 0 0.179276 0.852882 5.276080 10 1 0 0.740342 -1.004074 3.937912 11 1 0 1.740693 -1.023287 1.790565 12 6 0 2.323731 1.041760 1.627131 13 1 0 3.329592 0.833654 2.010729 14 1 0 2.408128 1.064375 0.535975 15 1 0 2.031200 2.036944 1.964439 16 35 0 -1.199151 1.541102 1.897452 17 1 0 -0.607051 -0.862219 1.790103 18 1 0 -0.949338 -0.151217 -0.529403 19 1 0 0.492763 0.873272 -0.499236 20 1 0 0.662375 -0.893951 -0.435425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526651 0.000000 3 C 2.573174 1.538717 0.000000 4 C 3.985940 2.624296 1.558507 0.000000 5 H 4.685862 3.496767 2.125851 1.098675 0.000000 6 C 4.759432 3.341630 2.649317 1.528790 2.162203 7 H 5.528753 4.219266 3.285163 2.200661 2.342358 8 H 4.363122 3.051550 2.751079 2.207720 3.008331 9 H 5.454126 3.955891 3.489368 2.199125 2.819936 10 H 4.209483 2.805346 2.151123 1.100199 1.750436 11 H 2.719594 2.057620 1.103111 2.129037 2.356474 12 C 3.055171 2.578702 1.532343 2.550375 2.718468 13 H 3.997856 3.503840 2.161243 2.766501 2.477963 14 H 2.681589 2.800872 2.196387 3.519231 3.706542 15 H 3.538642 2.953011 2.190624 2.834762 3.130657 16 Br 2.841629 2.014396 3.013797 3.506087 4.531840 17 H 2.164227 1.092028 2.152649 2.802876 3.715388 18 H 1.093175 2.167055 3.510388 4.780456 5.584483 19 H 1.092674 2.179742 2.901544 4.367813 4.989798 20 H 1.098603 2.163093 2.777499 4.233759 4.745798 6 7 8 9 10 6 C 0.000000 7 H 1.099187 0.000000 8 H 1.093300 1.746230 0.000000 9 H 1.097305 1.751733 1.746212 0.000000 10 H 2.178865 3.001161 2.868515 2.356644 0.000000 11 H 3.522153 4.117978 3.792981 4.255215 2.369003 12 C 3.182158 3.391288 3.098142 4.236649 3.468756 13 H 3.487817 3.431330 3.677010 4.537332 3.714229 14 H 4.209590 4.461696 3.989338 5.242243 4.316616 15 H 2.900167 2.971297 2.559195 3.974745 3.848208 16 Br 3.296287 4.152336 2.459982 3.713332 3.795133 17 H 3.614541 4.616095 3.494777 3.963826 2.539425 18 H 5.438186 6.296434 4.947612 5.998801 4.851731 19 H 4.963087 5.578950 4.439217 5.783854 4.824314 20 H 5.280246 6.004770 5.074435 5.992169 4.375418 11 12 13 14 15 11 H 0.000000 12 C 2.151991 0.000000 13 H 2.453835 1.096454 0.000000 14 H 2.525431 1.094649 1.754203 0.000000 15 H 3.078903 1.090753 1.770839 1.768750 0.000000 16 Br 3.902589 3.568349 4.585066 3.885017 3.268870 17 H 2.353263 3.498740 4.292065 3.791558 3.923762 18 H 3.657735 4.097172 5.072622 3.726295 4.459922 19 H 3.224508 2.811098 3.788020 2.185590 3.128995 20 H 2.476798 3.280430 4.010279 2.797555 4.027800 16 17 18 19 20 16 Br 0.000000 17 H 2.477511 0.000000 18 H 2.969171 2.450059 0.000000 19 H 3.008768 3.076133 1.769222 0.000000 20 H 3.851893 2.562308 1.777105 1.776490 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.001307 2.099797 -0.307560 2 6 0 -0.238486 0.824614 -0.657814 3 6 0 1.251300 0.856466 -0.274186 4 6 0 2.089134 -0.386714 -0.700196 5 1 0 3.135861 -0.086630 -0.553910 6 6 0 1.829245 -1.712861 0.014641 7 1 0 2.604200 -1.954425 0.755791 8 1 0 0.882363 -1.738817 0.560576 9 1 0 1.798609 -2.566410 -0.674267 10 1 0 1.963625 -0.495970 -1.787738 11 1 0 1.616227 1.678168 -0.913315 12 6 0 1.515736 1.228133 1.188692 13 1 0 2.584680 1.428886 1.327502 14 1 0 0.989013 2.139493 1.489096 15 1 0 1.228630 0.429930 1.874392 16 35 0 -1.302285 -0.690895 0.135505 17 1 0 -0.319184 0.614752 -1.726444 18 1 0 -2.015669 2.063424 -0.713488 19 1 0 -1.073668 2.240531 0.773594 20 1 0 -0.488430 2.971797 -0.735931 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0168877 1.3443554 0.9574958 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 542.8789269457 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 7.36D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/154432/Gau-2945610.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999932 -0.011579 -0.000672 0.001137 Ang= -1.34 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.18018810 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000977961 -0.002323640 0.000403709 2 6 -0.000250148 -0.002094535 -0.001470317 3 6 -0.002921696 0.006256017 0.004591110 4 6 0.000746194 -0.010597904 -0.009138132 5 1 -0.001520959 -0.000967557 0.002113073 6 6 0.000125248 0.015309872 0.008810796 7 1 0.001520141 -0.003449796 -0.001286505 8 1 0.002277752 -0.004057657 0.001865369 9 1 0.001162041 -0.003121861 -0.001331626 10 1 -0.000586816 0.002056724 0.001422580 11 1 0.002610692 0.001223500 -0.000488695 12 6 0.004375322 -0.003100072 -0.002434422 13 1 -0.000304122 0.001258633 0.001360745 14 1 -0.000736635 0.000480873 0.000173378 15 1 -0.002024087 0.002045733 0.000788368 16 35 -0.002424636 0.001159214 -0.005133315 17 1 -0.000583488 0.000082358 -0.000006080 18 1 0.000053549 -0.000016621 -0.000240891 19 1 -0.000593027 -0.000096221 -0.000114726 20 1 0.000052637 -0.000047059 0.000115580 ------------------------------------------------------------------- Cartesian Forces: Max 0.015309872 RMS 0.003533935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012717267 RMS 0.003116919 Search for a local minimum. Step number 5 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.08D-03 DEPred=-1.06D-02 R= 7.61D-01 TightC=F SS= 1.41D+00 RLast= 3.37D-01 DXNew= 1.4270D+00 1.0117D+00 Trust test= 7.61D-01 RLast= 3.37D-01 DXMaxT set to 1.01D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00234 0.00295 0.00471 0.02949 Eigenvalues --- 0.04039 0.04677 0.04885 0.04993 0.05186 Eigenvalues --- 0.05305 0.05576 0.05639 0.05731 0.06148 Eigenvalues --- 0.06527 0.09115 0.09195 0.09918 0.10725 Eigenvalues --- 0.13455 0.13523 0.14213 0.15271 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16025 Eigenvalues --- 0.16092 0.16629 0.17669 0.18598 0.20186 Eigenvalues --- 0.23080 0.27019 0.27845 0.28865 0.30179 Eigenvalues --- 0.33201 0.33289 0.33819 0.33839 0.33964 Eigenvalues --- 0.34050 0.34128 0.34438 0.34450 0.34566 Eigenvalues --- 0.34793 0.34813 0.38992 0.78179 RFO step: Lambda=-9.83954984D-03 EMin= 2.29345898D-03 Quartic linear search produced a step of -0.14794. Iteration 1 RMS(Cart)= 0.15201772 RMS(Int)= 0.00691635 Iteration 2 RMS(Cart)= 0.01119290 RMS(Int)= 0.00015724 Iteration 3 RMS(Cart)= 0.00007016 RMS(Int)= 0.00015330 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88495 -0.00019 0.00056 -0.00112 -0.00056 2.88439 R2 2.06580 0.00005 -0.00015 0.00051 0.00036 2.06617 R3 2.06485 -0.00028 -0.00031 0.00016 -0.00015 2.06471 R4 2.07606 0.00003 0.00027 -0.00069 -0.00041 2.07564 R5 2.90775 0.00707 0.00906 -0.01907 -0.01001 2.89774 R6 3.80666 0.00111 0.00523 -0.01638 -0.01115 3.79551 R7 2.06363 0.00025 -0.00015 0.00095 0.00080 2.06443 R8 2.94515 0.00262 0.00681 -0.02520 -0.01839 2.92676 R9 2.08458 -0.00004 -0.00019 0.00007 -0.00013 2.08445 R10 2.89571 0.00135 -0.00019 0.00530 0.00511 2.90081 R11 2.07620 -0.00067 0.00103 -0.00685 -0.00582 2.07038 R12 2.88900 0.00623 -0.00893 0.02149 0.01256 2.90156 R13 2.07907 -0.00100 0.00107 -0.00742 -0.00635 2.07272 R14 2.07716 -0.00118 0.00069 -0.00620 -0.00551 2.07166 R15 2.06604 -0.00486 -0.00137 -0.00168 -0.00305 2.06299 R16 2.07361 -0.00098 0.00066 -0.00541 -0.00475 2.06885 R17 2.07200 -0.00004 -0.00058 0.00209 0.00151 2.07351 R18 2.06859 -0.00022 -0.00103 0.00308 0.00206 2.07064 R19 2.06122 0.00265 0.01340 -0.06865 -0.05524 2.00598 A1 1.92907 0.00027 0.00010 0.00047 0.00058 1.92965 A2 1.94731 0.00028 0.00004 0.00094 0.00099 1.94830 A3 1.91800 -0.00025 0.00086 -0.00273 -0.00187 1.91613 A4 1.88625 -0.00037 -0.00039 -0.00132 -0.00170 1.88455 A5 1.89105 -0.00005 -0.00054 0.00117 0.00063 1.89168 A6 1.89072 0.00010 -0.00013 0.00153 0.00140 1.89212 A7 1.99247 -0.00160 -0.00450 0.01435 0.00989 2.00236 A8 1.84854 -0.00519 -0.00573 0.01032 0.00459 1.85313 A9 1.92635 -0.00053 -0.00016 -0.01897 -0.01901 1.90734 A10 2.01384 0.00772 0.01580 -0.03431 -0.01852 1.99532 A11 1.89600 -0.00034 -0.00230 0.00655 0.00438 1.90037 A12 1.77397 -0.00003 -0.00334 0.02180 0.01861 1.79258 A13 2.02176 0.00902 0.01106 -0.00276 0.00794 2.02969 A14 1.76325 -0.00294 -0.00564 -0.00590 -0.01167 1.75158 A15 1.99338 -0.00217 0.00155 0.00669 0.00811 2.00149 A16 1.83171 -0.00335 -0.00276 -0.03156 -0.03433 1.79739 A17 1.94084 -0.00310 -0.00305 0.01834 0.01541 1.95625 A18 1.89163 0.00206 -0.00356 0.00928 0.00597 1.89760 A19 1.83165 -0.00221 -0.00446 0.01456 0.01015 1.84179 A20 2.06320 0.01272 0.00967 -0.00409 0.00553 2.06873 A21 1.86302 -0.00339 -0.00729 0.03349 0.02627 1.88929 A22 1.91413 -0.00685 -0.00109 -0.03153 -0.03276 1.88137 A23 1.84151 0.00157 -0.00014 -0.00055 -0.00100 1.84051 A24 1.93550 -0.00271 0.00191 -0.00970 -0.00820 1.92730 A25 1.96715 -0.00422 0.00310 -0.03654 -0.03386 1.93329 A26 1.98374 0.00040 0.00583 -0.02622 -0.02060 1.96314 A27 1.96703 -0.00386 0.00422 -0.04225 -0.03855 1.92847 A28 1.84283 0.00278 -0.00641 0.04626 0.03974 1.88257 A29 1.84633 0.00354 -0.00431 0.03709 0.03207 1.87839 A30 1.84507 0.00229 -0.00439 0.03438 0.02970 1.87478 A31 1.91082 0.00099 0.00133 0.00423 0.00557 1.91639 A32 1.96155 0.00027 0.00277 -0.00489 -0.00219 1.95936 A33 1.95760 -0.00217 0.00156 -0.02404 -0.02255 1.93505 A34 1.85660 0.00060 -0.00052 0.01439 0.01386 1.87047 A35 1.88705 0.00012 -0.00311 0.00849 0.00538 1.89244 A36 1.88608 0.00033 -0.00247 0.00434 0.00173 1.88781 D1 3.01984 -0.00239 -0.00664 0.00399 -0.00268 3.01716 D2 -1.02830 0.00246 0.00619 -0.02245 -0.01623 -1.04453 D3 0.87848 -0.00036 -0.00040 -0.00047 -0.00088 0.87759 D4 -1.16400 -0.00249 -0.00703 0.00327 -0.00379 -1.16778 D5 1.07105 0.00236 0.00580 -0.02317 -0.01734 1.05371 D6 2.97782 -0.00046 -0.00080 -0.00119 -0.00199 2.97583 D7 0.93354 -0.00234 -0.00659 0.00398 -0.00264 0.93090 D8 -3.11460 0.00250 0.00624 -0.02247 -0.01619 -3.13079 D9 -1.20783 -0.00032 -0.00035 -0.00048 -0.00085 -1.20867 D10 -3.07246 0.00358 0.00130 0.21019 0.21137 -2.86109 D11 -1.10497 0.00155 -0.00116 0.16805 0.16695 -0.93801 D12 0.92133 0.00129 -0.00799 0.17840 0.17052 1.09185 D13 1.06297 0.00566 -0.00007 0.21247 0.21224 1.27520 D14 3.03046 0.00363 -0.00253 0.17033 0.16782 -3.08490 D15 -1.22643 0.00337 -0.00936 0.18068 0.17139 -1.05504 D16 -0.91464 0.00151 -0.00357 0.20058 0.19688 -0.71776 D17 1.05285 -0.00052 -0.00602 0.15844 0.15246 1.20531 D18 3.07914 -0.00078 -0.01286 0.16879 0.15604 -3.04801 D19 2.92290 -0.00334 -0.00533 -0.17509 -0.18043 2.74247 D20 -1.22073 -0.00573 -0.00409 -0.20741 -0.21162 -1.43234 D21 0.97380 -0.00278 -0.00073 -0.19435 -0.19495 0.77885 D22 0.99533 -0.00193 -0.00175 -0.14724 -0.14909 0.84625 D23 3.13489 -0.00432 -0.00051 -0.17957 -0.18028 2.95462 D24 -0.95377 -0.00137 0.00285 -0.16650 -0.16361 -1.11738 D25 -1.04636 -0.00092 0.00531 -0.14930 -0.14392 -1.19028 D26 1.09320 -0.00331 0.00656 -0.18162 -0.17511 0.91809 D27 -2.99546 -0.00036 0.00991 -0.16856 -0.15844 3.12929 D28 -2.94047 0.00275 0.00730 -0.03667 -0.02924 -2.96971 D29 -0.88133 0.00430 0.00931 -0.01899 -0.00959 -0.89092 D30 1.24796 0.00333 0.00931 -0.03472 -0.02524 1.22271 D31 1.01457 -0.00526 -0.00767 -0.05714 -0.06495 0.94962 D32 3.07371 -0.00370 -0.00566 -0.03946 -0.04530 3.02841 D33 -1.08019 -0.00468 -0.00566 -0.05519 -0.06096 -1.14114 D34 -0.99020 -0.00073 -0.00088 -0.03456 -0.03543 -1.02564 D35 1.06893 0.00083 0.00112 -0.01689 -0.01579 1.05314 D36 -3.08496 -0.00015 0.00112 -0.03261 -0.03144 -3.11640 D37 -1.80355 0.00021 -0.00074 0.01190 0.01123 -1.79231 D38 0.29243 0.00100 -0.00248 0.02615 0.02354 0.31597 D39 2.39126 0.00142 -0.00050 0.02036 0.01966 2.41092 D40 0.29385 0.00079 -0.00062 0.00244 0.00187 0.29572 D41 2.38983 0.00158 -0.00236 0.01669 0.01418 2.40401 D42 -1.79452 0.00199 -0.00038 0.01089 0.01029 -1.78423 D43 2.32077 -0.00300 -0.00034 -0.02286 -0.02285 2.29792 D44 -1.86643 -0.00221 -0.00207 -0.00861 -0.01054 -1.87697 D45 0.23240 -0.00179 -0.00010 -0.01440 -0.01443 0.21797 Item Value Threshold Converged? Maximum Force 0.012717 0.000450 NO RMS Force 0.003117 0.000300 NO Maximum Displacement 0.464995 0.001800 NO RMS Displacement 0.155972 0.001200 NO Predicted change in Energy=-7.311087D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057967 -0.184898 -0.134137 2 6 0 -0.031518 0.020242 1.375717 3 6 0 1.319206 0.041535 2.101300 4 6 0 1.275052 -0.140537 3.638704 5 1 0 2.267778 -0.509711 3.918946 6 6 0 0.965164 1.082729 4.513441 7 1 0 1.880462 1.474307 4.972473 8 1 0 0.500787 1.893142 3.948314 9 1 0 0.278601 0.811719 5.321990 10 1 0 0.583056 -0.960123 3.867769 11 1 0 1.747591 -0.912642 1.750962 12 6 0 2.253924 1.184754 1.682117 13 1 0 3.250922 1.026332 2.112070 14 1 0 2.376170 1.243530 0.594807 15 1 0 1.885403 2.119457 2.024680 16 35 0 -1.144761 1.669105 1.651387 17 1 0 -0.653952 -0.765374 1.810267 18 1 0 -0.939019 -0.314925 -0.563747 19 1 0 0.529911 0.667205 -0.629067 20 1 0 0.649403 -1.084259 -0.352768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526352 0.000000 3 C 2.576659 1.533420 0.000000 4 C 3.964541 2.618030 1.548777 0.000000 5 H 4.627769 3.469240 2.123087 1.095596 0.000000 6 C 4.902027 3.459416 2.651010 1.535439 2.141516 7 H 5.670266 4.325116 3.257527 2.180180 2.279531 8 H 4.602255 3.226354 2.740387 2.197998 2.982754 9 H 5.550788 4.036790 3.471150 2.175582 2.769753 10 H 4.109981 2.747570 2.160012 1.096837 1.744643 11 H 2.634016 2.043602 1.103044 2.093564 2.265635 12 C 3.161795 2.583256 1.535045 2.557893 2.806209 13 H 4.087479 3.511245 2.168287 2.756131 2.567256 14 H 2.818835 2.811266 2.198064 3.520427 3.759721 15 H 3.648296 2.915895 2.155043 2.843443 3.262971 16 Br 2.841123 2.008495 2.987061 3.616589 4.640526 17 H 2.150463 1.092452 2.151547 2.730322 3.612257 18 H 1.093368 2.167353 3.511284 4.753221 5.515072 19 H 1.092596 2.180121 2.910216 4.406989 5.008966 20 H 1.098384 2.161305 2.781816 4.148963 4.603997 6 7 8 9 10 6 C 0.000000 7 H 1.096273 0.000000 8 H 1.091689 1.768566 0.000000 9 H 1.094791 1.768374 1.762336 0.000000 10 H 2.176268 2.971546 2.855588 2.312331 0.000000 11 H 3.496425 4.011647 3.775619 4.228899 2.416458 12 C 3.112508 3.324118 2.951432 4.158092 3.488463 13 H 3.315789 3.203241 3.418537 4.379993 3.761117 14 H 4.168031 4.411683 3.896802 5.189654 4.334008 15 H 2.848785 3.017570 2.380913 3.894129 3.817971 16 Br 3.603744 4.496613 2.834413 4.029192 3.848446 17 H 3.652967 4.630224 3.601719 3.960943 2.408616 18 H 5.599749 6.465335 5.225639 6.115048 4.729834 19 H 5.177596 5.818304 4.738797 5.958114 4.782527 20 H 5.336248 6.034896 5.233194 5.994590 4.222884 11 12 13 14 15 11 H 0.000000 12 C 2.158745 0.000000 13 H 2.479924 1.097252 0.000000 14 H 2.526041 1.095738 1.764780 0.000000 15 H 3.047546 1.061521 1.751342 1.747179 0.000000 16 Br 3.878277 3.433161 4.466252 3.700599 3.086107 17 H 2.406786 3.503593 4.306894 3.833364 3.849227 18 H 3.596251 4.181845 5.149230 3.842071 4.539111 19 H 3.105350 2.929445 3.879008 2.288819 3.314931 20 H 2.379318 3.444368 4.159077 3.049300 4.176572 16 17 18 19 20 16 Br 0.000000 17 H 2.488538 0.000000 18 H 2.980859 2.433127 0.000000 19 H 3.001467 3.066621 1.768220 0.000000 20 H 3.849244 2.545417 1.777490 1.777146 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.185008 2.014143 -0.376860 2 6 0 -0.304640 0.796005 -0.643023 3 6 0 1.143677 0.933110 -0.158299 4 6 0 2.158729 -0.085959 -0.732648 5 1 0 3.140661 0.389325 -0.631428 6 6 0 2.242955 -1.478299 -0.090879 7 1 0 3.121340 -1.553519 0.560731 8 1 0 1.361109 -1.716387 0.506989 9 1 0 2.334731 -2.250583 -0.861412 10 1 0 1.985553 -0.171944 -1.812310 11 1 0 1.430624 1.875370 -0.654799 12 6 0 1.297827 1.108728 1.358855 13 1 0 2.335341 1.373105 1.598917 14 1 0 0.660958 1.909571 1.750887 15 1 0 1.053319 0.211205 1.870222 16 35 0 -1.286483 -0.781399 0.119758 17 1 0 -0.300165 0.581242 -1.714148 18 1 0 -2.159843 1.895813 -0.857638 19 1 0 -1.352345 2.164205 0.692367 20 1 0 -0.705625 2.915184 -0.782771 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0596385 1.2528936 0.9421469 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 539.2792906393 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 7.38D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/154432/Gau-2945610.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.998293 -0.027515 0.009698 -0.050606 Ang= -6.70 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.18343939 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000839522 -0.000690088 0.000125352 2 6 -0.003075244 -0.001941071 -0.001141990 3 6 0.002503191 -0.002666127 -0.000037558 4 6 0.000709216 -0.002422549 -0.002706286 5 1 0.000480023 -0.002603104 0.000642818 6 6 -0.000587951 0.003566588 0.001626349 7 1 -0.001364079 0.001261294 -0.000109347 8 1 -0.001832830 -0.000137449 0.000605527 9 1 0.000521336 0.001265288 0.000842216 10 1 -0.001433605 -0.000059552 -0.000512633 11 1 0.003458464 0.001589852 -0.002495380 12 6 0.008463565 -0.021115740 -0.007493042 13 1 -0.000732722 0.000587782 0.000086796 14 1 -0.000607106 -0.000288838 0.000515515 15 1 -0.007829427 0.020750273 0.006775888 16 35 0.000890567 0.001848816 0.002713705 17 1 -0.000633147 0.000800490 0.001123421 18 1 0.000118558 0.000175859 -0.000058607 19 1 0.000314610 0.000118083 -0.000452545 20 1 -0.000202941 -0.000039803 -0.000050200 ------------------------------------------------------------------- Cartesian Forces: Max 0.021115740 RMS 0.004520495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023176188 RMS 0.002816021 Search for a local minimum. Step number 6 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.25D-03 DEPred=-7.31D-03 R= 4.45D-01 Trust test= 4.45D-01 RLast= 7.73D-01 DXMaxT set to 1.01D+00 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00258 0.00464 0.00508 0.03067 Eigenvalues --- 0.04143 0.04673 0.04851 0.05167 0.05190 Eigenvalues --- 0.05398 0.05569 0.05576 0.05737 0.06185 Eigenvalues --- 0.06415 0.09224 0.09428 0.10030 0.10770 Eigenvalues --- 0.13516 0.13696 0.14305 0.15869 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16020 Eigenvalues --- 0.16084 0.17913 0.18747 0.20141 0.21188 Eigenvalues --- 0.23137 0.27438 0.27841 0.28826 0.30164 Eigenvalues --- 0.33191 0.33467 0.33833 0.33839 0.33975 Eigenvalues --- 0.34059 0.34197 0.34438 0.34472 0.34568 Eigenvalues --- 0.34740 0.34815 0.37608 0.75902 RFO step: Lambda=-2.99571594D-03 EMin= 2.29375181D-03 Quartic linear search produced a step of -0.22400. Iteration 1 RMS(Cart)= 0.04238286 RMS(Int)= 0.00080093 Iteration 2 RMS(Cart)= 0.00096860 RMS(Int)= 0.00005578 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00005577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88439 0.00055 0.00013 0.00226 0.00239 2.88678 R2 2.06617 -0.00011 -0.00008 -0.00024 -0.00032 2.06584 R3 2.06471 0.00043 0.00003 0.00041 0.00044 2.06515 R4 2.07564 -0.00007 0.00009 0.00003 0.00012 2.07576 R5 2.89774 0.00046 0.00224 0.00078 0.00302 2.90077 R6 3.79551 0.00140 0.00250 0.00535 0.00784 3.80335 R7 2.06443 0.00023 -0.00018 0.00061 0.00043 2.06486 R8 2.92676 0.00038 0.00412 -0.00447 -0.00035 2.92641 R9 2.08445 0.00076 0.00003 0.00111 0.00113 2.08559 R10 2.90081 -0.00045 -0.00114 0.00044 -0.00070 2.90011 R11 2.07038 0.00148 0.00130 0.00086 0.00216 2.07254 R12 2.90156 0.00710 -0.00281 0.00700 0.00418 2.90574 R13 2.07272 0.00084 0.00142 -0.00041 0.00101 2.07374 R14 2.07166 -0.00073 0.00123 -0.00333 -0.00210 2.06956 R15 2.06299 0.00037 0.00068 0.00101 0.00169 2.06469 R16 2.06885 -0.00002 0.00106 -0.00156 -0.00049 2.06836 R17 2.07351 -0.00072 -0.00034 -0.00144 -0.00178 2.07173 R18 2.07064 -0.00059 -0.00046 -0.00143 -0.00189 2.06876 R19 2.00598 0.02318 0.01237 0.10144 0.11381 2.11979 A1 1.92965 0.00002 -0.00013 0.00013 0.00000 1.92965 A2 1.94830 0.00044 -0.00022 0.00224 0.00201 1.95031 A3 1.91613 -0.00000 0.00042 0.00085 0.00127 1.91740 A4 1.88455 -0.00021 0.00038 -0.00226 -0.00188 1.88267 A5 1.89168 -0.00008 -0.00014 -0.00111 -0.00125 1.89043 A6 1.89212 -0.00020 -0.00031 0.00001 -0.00031 1.89181 A7 2.00236 0.00066 -0.00221 0.00586 0.00365 2.00600 A8 1.85313 0.00375 -0.00103 0.01420 0.01318 1.86631 A9 1.90734 -0.00009 0.00426 -0.00023 0.00399 1.91133 A10 1.99532 -0.00501 0.00415 -0.02582 -0.02168 1.97364 A11 1.90037 0.00065 -0.00098 0.00368 0.00265 1.90302 A12 1.79258 0.00007 -0.00417 0.00249 -0.00178 1.79081 A13 2.02969 -0.00518 -0.00178 -0.01911 -0.02082 2.00887 A14 1.75158 0.00259 0.00261 0.02092 0.02370 1.77527 A15 2.00149 0.00043 -0.00182 -0.00270 -0.00462 1.99687 A16 1.79739 0.00172 0.00769 0.01061 0.01847 1.81586 A17 1.95625 0.00317 -0.00345 0.00684 0.00320 1.95945 A18 1.89760 -0.00262 -0.00134 -0.01338 -0.01477 1.88283 A19 1.84179 0.00065 -0.00227 0.00272 0.00046 1.84225 A20 2.06873 -0.00337 -0.00124 -0.00510 -0.00635 2.06238 A21 1.88929 0.00113 -0.00588 0.00711 0.00121 1.89050 A22 1.88137 0.00239 0.00734 0.00732 0.01469 1.89606 A23 1.84051 -0.00078 0.00022 -0.00646 -0.00612 1.83439 A24 1.92730 0.00023 0.00184 -0.00563 -0.00374 1.92356 A25 1.93329 0.00203 0.00759 -0.00179 0.00590 1.93919 A26 1.96314 -0.00008 0.00461 -0.00537 -0.00069 1.96245 A27 1.92847 0.00153 0.00864 -0.00772 0.00106 1.92953 A28 1.88257 -0.00078 -0.00890 0.00944 0.00057 1.88314 A29 1.87839 -0.00158 -0.00718 0.00392 -0.00310 1.87530 A30 1.87478 -0.00133 -0.00665 0.00238 -0.00418 1.87060 A31 1.91639 0.00044 -0.00125 0.00974 0.00847 1.92485 A32 1.95936 -0.00104 0.00049 0.00056 0.00103 1.96039 A33 1.93505 0.00088 0.00505 -0.01028 -0.00522 1.92984 A34 1.87047 0.00041 -0.00311 0.01146 0.00831 1.87877 A35 1.89244 -0.00047 -0.00121 -0.00397 -0.00516 1.88728 A36 1.88781 -0.00023 -0.00039 -0.00718 -0.00756 1.88025 D1 3.01716 0.00153 0.00060 0.01119 0.01180 3.02896 D2 -1.04453 -0.00157 0.00364 -0.00716 -0.00354 -1.04807 D3 0.87759 0.00027 0.00020 0.00239 0.00260 0.88019 D4 -1.16778 0.00157 0.00085 0.00991 0.01076 -1.15702 D5 1.05371 -0.00153 0.00388 -0.00844 -0.00457 1.04914 D6 2.97583 0.00031 0.00045 0.00111 0.00156 2.97739 D7 0.93090 0.00161 0.00059 0.01194 0.01254 0.94344 D8 -3.13079 -0.00149 0.00363 -0.00641 -0.00280 -3.13359 D9 -1.20867 0.00035 0.00019 0.00314 0.00334 -1.20534 D10 -2.86109 -0.00028 -0.04735 0.08839 0.04114 -2.81995 D11 -0.93801 0.00133 -0.03740 0.10611 0.06869 -0.86933 D12 1.09185 -0.00002 -0.03820 0.10175 0.06348 1.15533 D13 1.27520 -0.00180 -0.04754 0.08559 0.03816 1.31337 D14 -3.08490 -0.00019 -0.03759 0.10331 0.06571 -3.01920 D15 -1.05504 -0.00154 -0.03839 0.09895 0.06050 -0.99454 D16 -0.71776 0.00058 -0.04410 0.09504 0.05102 -0.66674 D17 1.20531 0.00219 -0.03415 0.11276 0.07857 1.28388 D18 -3.04801 0.00084 -0.03495 0.10840 0.07336 -2.97465 D19 2.74247 0.00087 0.04042 -0.04740 -0.00704 2.73543 D20 -1.43234 0.00234 0.04740 -0.03894 0.00844 -1.42390 D21 0.77885 0.00096 0.04367 -0.04443 -0.00081 0.77804 D22 0.84625 -0.00111 0.03340 -0.07079 -0.03735 0.80890 D23 2.95462 0.00036 0.04038 -0.06233 -0.02187 2.93274 D24 -1.11738 -0.00103 0.03665 -0.06782 -0.03112 -1.14849 D25 -1.19028 -0.00048 0.03224 -0.06429 -0.03208 -1.22236 D26 0.91809 0.00099 0.03923 -0.05583 -0.01661 0.90149 D27 3.12929 -0.00040 0.03549 -0.06132 -0.02585 3.10343 D28 -2.96971 -0.00207 0.00655 -0.06755 -0.06107 -3.03078 D29 -0.89092 -0.00193 0.00215 -0.04628 -0.04417 -0.93509 D30 1.22271 -0.00233 0.00565 -0.06239 -0.05679 1.16593 D31 0.94962 0.00196 0.01455 -0.04302 -0.02845 0.92117 D32 3.02841 0.00210 0.01015 -0.02175 -0.01155 3.01686 D33 -1.14114 0.00170 0.01365 -0.03786 -0.02417 -1.16531 D34 -1.02564 -0.00030 0.00794 -0.05171 -0.04377 -1.06941 D35 1.05314 -0.00016 0.00354 -0.03044 -0.02687 1.02628 D36 -3.11640 -0.00056 0.00704 -0.04655 -0.03949 3.12730 D37 -1.79231 0.00012 -0.00252 0.00380 0.00126 -1.79105 D38 0.31597 0.00050 -0.00527 0.01094 0.00571 0.32168 D39 2.41092 -0.00019 -0.00440 0.00502 0.00066 2.41158 D40 0.29572 0.00063 -0.00042 0.00985 0.00942 0.30514 D41 2.40401 0.00101 -0.00318 0.01700 0.01386 2.41787 D42 -1.78423 0.00032 -0.00231 0.01108 0.00881 -1.77542 D43 2.29792 0.00117 0.00512 0.00330 0.00834 2.30626 D44 -1.87697 0.00154 0.00236 0.01045 0.01279 -1.86419 D45 0.21797 0.00085 0.00323 0.00452 0.00774 0.22571 Item Value Threshold Converged? Maximum Force 0.023176 0.000450 NO RMS Force 0.002816 0.000300 NO Maximum Displacement 0.157972 0.001800 NO RMS Displacement 0.042420 0.001200 NO Predicted change in Energy=-2.113548D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042198 -0.216066 -0.126628 2 6 0 -0.019976 0.032737 1.379310 3 6 0 1.340214 0.040117 2.090725 4 6 0 1.279880 -0.157023 3.625531 5 1 0 2.265289 -0.544580 3.911205 6 6 0 0.959415 1.064903 4.502213 7 1 0 1.865058 1.459578 4.974894 8 1 0 0.496403 1.875550 3.934574 9 1 0 0.263939 0.792144 5.302158 10 1 0 0.578297 -0.972816 3.841154 11 1 0 1.793004 -0.894912 1.718255 12 6 0 2.259699 1.201405 1.689257 13 1 0 3.247983 1.079786 2.147950 14 1 0 2.402172 1.263455 0.605603 15 1 0 1.832689 2.179650 2.034240 16 35 0 -1.061166 1.733756 1.649867 17 1 0 -0.662631 -0.717150 1.846868 18 1 0 -0.964281 -0.320186 -0.540439 19 1 0 0.537730 0.603911 -0.652327 20 1 0 0.596232 -1.142673 -0.329185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527618 0.000000 3 C 2.582078 1.535019 0.000000 4 C 3.951460 2.602143 1.548591 0.000000 5 H 4.621055 3.459223 2.124095 1.096741 0.000000 6 C 4.889615 3.431778 2.647729 1.537652 2.155234 7 H 5.670637 4.303191 3.257109 2.185546 2.303967 8 H 4.590699 3.192488 2.735071 2.200158 2.997754 9 H 5.526063 4.005752 3.469469 2.178103 2.779745 10 H 4.074723 2.725756 2.161146 1.097374 1.741905 11 H 2.632441 2.064537 1.103644 2.108430 2.270422 12 C 3.197495 2.580459 1.534673 2.560182 2.825871 13 H 4.138840 3.516628 2.173423 2.754337 2.591008 14 H 2.880038 2.824905 2.197703 3.520975 3.770243 15 H 3.689805 2.910419 2.196207 2.880599 3.336401 16 Br 2.859222 2.012646 2.971430 3.599832 4.622744 17 H 2.154659 1.092679 2.155065 2.692718 3.586639 18 H 1.093197 2.168341 3.516183 4.734785 5.504327 19 H 1.092828 2.182847 2.913105 4.407934 5.012915 20 H 1.098447 2.163390 2.794363 4.132633 4.596126 6 7 8 9 10 6 C 0.000000 7 H 1.095164 0.000000 8 H 1.092585 1.768761 0.000000 9 H 1.094531 1.765263 1.760140 0.000000 10 H 2.175902 2.976182 2.851074 2.312669 0.000000 11 H 3.505163 4.019267 3.777393 4.246005 2.447097 12 C 3.101950 3.319308 2.933451 4.147723 3.490704 13 H 3.283339 3.169910 3.375863 4.351584 3.769262 14 H 4.159873 4.406547 3.884413 5.181873 4.335461 15 H 2.845375 3.027705 2.342948 3.881422 3.844019 16 Br 3.558931 4.437765 2.768756 3.997720 3.849040 17 H 3.585750 4.572953 3.524765 3.882721 2.362719 18 H 5.572021 6.449156 5.194285 6.073034 4.690825 19 H 5.192265 5.844620 4.760088 5.963748 4.762257 20 H 5.324256 6.042754 5.224871 5.963720 4.173835 11 12 13 14 15 11 H 0.000000 12 C 2.147833 0.000000 13 H 2.490187 1.096310 0.000000 14 H 2.503523 1.094740 1.768605 0.000000 15 H 3.091012 1.121746 1.796020 1.790176 0.000000 16 Br 3.880832 3.363494 4.386858 3.647791 2.953127 17 H 2.465417 3.499386 4.314224 3.854420 3.827947 18 H 3.610350 4.204858 5.189463 3.892857 4.549857 19 H 3.072758 2.967354 3.926000 2.343828 3.373057 20 H 2.384462 3.512255 4.255268 3.150349 4.260568 16 17 18 19 20 16 Br 0.000000 17 H 2.490900 0.000000 18 H 3.004248 2.438814 0.000000 19 H 3.022105 3.071164 1.767063 0.000000 20 H 3.864901 2.549708 1.776602 1.777189 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.212534 2.016944 -0.395409 2 6 0 -0.306877 0.811191 -0.639463 3 6 0 1.127702 0.962597 -0.114732 4 6 0 2.157579 -0.019617 -0.725259 5 1 0 3.134499 0.462599 -0.599031 6 6 0 2.233839 -1.442776 -0.148045 7 1 0 3.097790 -1.553329 0.515847 8 1 0 1.338859 -1.711768 0.417991 9 1 0 2.341252 -2.178126 -0.951612 10 1 0 1.995979 -0.058587 -1.809970 11 1 0 1.415497 1.944142 -0.529188 12 6 0 1.238569 1.045711 1.413672 13 1 0 2.271470 1.265031 1.708479 14 1 0 0.599864 1.828690 1.834927 15 1 0 0.940548 0.071916 1.884014 16 35 0 -1.256274 -0.796585 0.111831 17 1 0 -0.273654 0.590278 -1.709062 18 1 0 -2.175811 1.880762 -0.894039 19 1 0 -1.404814 2.169915 0.669440 20 1 0 -0.741548 2.924641 -0.796462 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0471637 1.2717261 0.9583419 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 540.6226202288 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 7.37D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/154432/Gau-2945610.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999889 -0.012906 0.003422 -0.006649 Ang= -1.71 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.18443666 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046643 0.000500434 0.000853685 2 6 -0.001817227 -0.001667757 -0.001346968 3 6 0.002207130 -0.000841223 -0.000227733 4 6 0.001885411 -0.003034428 -0.002266566 5 1 0.000100844 -0.000979793 0.001480303 6 6 -0.000798390 0.002999689 0.001341330 7 1 -0.000405201 0.001178096 -0.000213253 8 1 -0.001004693 -0.000926625 0.001185034 9 1 0.000417795 0.000682099 0.000984283 10 1 -0.001305201 0.000146842 -0.000885341 11 1 0.001272464 0.001080799 -0.001275820 12 6 -0.006205620 0.013508818 0.005431918 13 1 -0.000524493 0.000264705 0.000017159 14 1 -0.000542857 -0.000136310 -0.000021558 15 1 0.007125048 -0.014164706 -0.005914640 16 35 -0.000300176 0.000169571 0.000343041 17 1 -0.000390406 0.000801208 0.000433624 18 1 -0.000110163 0.000167916 -0.000148276 19 1 0.000595309 0.000176846 -0.000167468 20 1 -0.000246218 0.000073819 0.000397245 ------------------------------------------------------------------- Cartesian Forces: Max 0.014164706 RMS 0.003161958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016882268 RMS 0.001892332 Search for a local minimum. Step number 7 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -9.97D-04 DEPred=-2.11D-03 R= 4.72D-01 Trust test= 4.72D-01 RLast= 2.66D-01 DXMaxT set to 1.01D+00 ITU= 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00263 0.00464 0.00565 0.03147 Eigenvalues --- 0.04116 0.04677 0.04839 0.04938 0.05241 Eigenvalues --- 0.05330 0.05552 0.05587 0.05728 0.06054 Eigenvalues --- 0.06447 0.09201 0.09414 0.10040 0.10738 Eigenvalues --- 0.13467 0.13703 0.14414 0.15950 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16019 0.16061 Eigenvalues --- 0.16280 0.17846 0.18517 0.19765 0.22984 Eigenvalues --- 0.26515 0.27837 0.28747 0.30139 0.32180 Eigenvalues --- 0.33178 0.33766 0.33838 0.33953 0.34008 Eigenvalues --- 0.34115 0.34430 0.34443 0.34530 0.34728 Eigenvalues --- 0.34806 0.35343 0.36913 0.74631 RFO step: Lambda=-6.79969392D-04 EMin= 2.30904870D-03 Quartic linear search produced a step of -0.32387. Iteration 1 RMS(Cart)= 0.02240958 RMS(Int)= 0.00021899 Iteration 2 RMS(Cart)= 0.00026315 RMS(Int)= 0.00002018 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88678 -0.00106 -0.00077 -0.00170 -0.00248 2.88430 R2 2.06584 0.00014 0.00010 0.00015 0.00025 2.06610 R3 2.06515 0.00048 -0.00014 0.00136 0.00122 2.06637 R4 2.07576 -0.00026 -0.00004 -0.00057 -0.00060 2.07516 R5 2.90077 0.00179 -0.00098 0.00808 0.00711 2.90787 R6 3.80335 0.00034 -0.00254 0.00737 0.00483 3.80818 R7 2.06486 -0.00013 -0.00014 0.00001 -0.00013 2.06473 R8 2.92641 0.00165 0.00011 0.00677 0.00688 2.93330 R9 2.08559 0.00004 -0.00037 0.00095 0.00058 2.08616 R10 2.90011 -0.00036 0.00023 -0.00136 -0.00113 2.89898 R11 2.07254 0.00082 -0.00070 0.00347 0.00277 2.07531 R12 2.90574 0.00538 -0.00135 0.00866 0.00731 2.91305 R13 2.07374 0.00055 -0.00033 0.00217 0.00184 2.07558 R14 2.06956 -0.00000 0.00068 -0.00070 -0.00002 2.06954 R15 2.06469 -0.00088 -0.00055 -0.00257 -0.00312 2.06157 R16 2.06836 0.00028 0.00016 0.00062 0.00078 2.06914 R17 2.07173 -0.00050 0.00058 -0.00187 -0.00129 2.07043 R18 2.06876 -0.00006 0.00061 -0.00093 -0.00032 2.06844 R19 2.11979 -0.01688 -0.03686 -0.01104 -0.04790 2.07189 A1 1.92965 0.00023 -0.00000 0.00156 0.00155 1.93121 A2 1.95031 0.00004 -0.00065 0.00155 0.00090 1.95120 A3 1.91740 -0.00057 -0.00041 -0.00316 -0.00357 1.91383 A4 1.88267 0.00002 0.00061 0.00075 0.00135 1.88402 A5 1.89043 0.00015 0.00040 -0.00003 0.00038 1.89081 A6 1.89181 0.00014 0.00010 -0.00068 -0.00058 1.89124 A7 2.00600 -0.00093 -0.00118 -0.00247 -0.00366 2.00234 A8 1.86631 0.00052 -0.00427 0.00323 -0.00105 1.86526 A9 1.91133 0.00064 -0.00129 0.00924 0.00796 1.91929 A10 1.97364 -0.00014 0.00702 -0.00808 -0.00107 1.97257 A11 1.90302 0.00050 -0.00086 0.00529 0.00444 1.90746 A12 1.79081 -0.00052 0.00058 -0.00731 -0.00669 1.78411 A13 2.00887 -0.00179 0.00674 -0.01087 -0.00412 2.00475 A14 1.77527 0.00097 -0.00767 0.01549 0.00772 1.78299 A15 1.99687 -0.00016 0.00149 -0.00604 -0.00450 1.99237 A16 1.81586 0.00062 -0.00598 0.01898 0.01296 1.82882 A17 1.95945 0.00174 -0.00104 0.00606 0.00510 1.96455 A18 1.88283 -0.00143 0.00478 -0.02124 -0.01646 1.86637 A19 1.84225 0.00058 -0.00015 0.00586 0.00570 1.84796 A20 2.06238 -0.00000 0.00206 -0.00037 0.00167 2.06405 A21 1.89050 -0.00032 -0.00039 -0.00431 -0.00470 1.88580 A22 1.89606 -0.00000 -0.00476 0.00626 0.00147 1.89754 A23 1.83439 0.00003 0.00198 0.00039 0.00238 1.83677 A24 1.92356 -0.00024 0.00121 -0.00704 -0.00584 1.91772 A25 1.93919 0.00116 -0.00191 0.00970 0.00777 1.94696 A26 1.96245 0.00025 0.00022 0.00223 0.00245 1.96490 A27 1.92953 0.00099 -0.00034 0.00762 0.00726 1.93678 A28 1.88314 -0.00060 -0.00018 -0.00452 -0.00471 1.87843 A29 1.87530 -0.00099 0.00100 -0.00753 -0.00655 1.86874 A30 1.87060 -0.00096 0.00135 -0.00883 -0.00748 1.86312 A31 1.92485 0.00002 -0.00274 0.00163 -0.00113 1.92372 A32 1.96039 -0.00098 -0.00033 -0.00822 -0.00854 1.95185 A33 1.92984 0.00170 0.00169 0.01055 0.01224 1.94207 A34 1.87877 0.00042 -0.00269 0.00100 -0.00170 1.87707 A35 1.88728 -0.00063 0.00167 -0.00099 0.00065 1.88793 A36 1.88025 -0.00057 0.00245 -0.00412 -0.00164 1.87861 D1 3.02896 0.00040 -0.00382 0.03329 0.02946 3.05842 D2 -1.04807 -0.00004 0.00115 0.02345 0.02460 -1.02346 D3 0.88019 -0.00009 -0.00084 0.02083 0.01998 0.90017 D4 -1.15702 0.00061 -0.00349 0.03632 0.03284 -1.12418 D5 1.04914 0.00017 0.00148 0.02649 0.02798 1.07711 D6 2.97739 0.00012 -0.00051 0.02386 0.02335 3.00074 D7 0.94344 0.00044 -0.00406 0.03435 0.03029 0.97373 D8 -3.13359 -0.00000 0.00091 0.02452 0.02543 -3.10816 D9 -1.20534 -0.00006 -0.00108 0.02189 0.02081 -1.18453 D10 -2.81995 -0.00024 -0.01333 0.00360 -0.00975 -2.82970 D11 -0.86933 0.00032 -0.02225 0.03059 0.00838 -0.86095 D12 1.15533 -0.00086 -0.02056 0.01203 -0.00853 1.14680 D13 1.31337 -0.00009 -0.01236 0.00792 -0.00447 1.30889 D14 -3.01920 0.00048 -0.02128 0.03491 0.01365 -3.00555 D15 -0.99454 -0.00070 -0.01959 0.01635 -0.00325 -0.99779 D16 -0.66674 0.00033 -0.01652 0.01814 0.00159 -0.66515 D17 1.28388 0.00090 -0.02545 0.04513 0.01972 1.30360 D18 -2.97465 -0.00029 -0.02376 0.02657 0.00282 -2.97184 D19 2.73543 0.00044 0.00228 0.01921 0.02150 2.75693 D20 -1.42390 0.00090 -0.00273 0.03186 0.02915 -1.39476 D21 0.77804 0.00027 0.00026 0.01788 0.01816 0.79620 D22 0.80890 -0.00028 0.01210 -0.00566 0.00643 0.81533 D23 2.93274 0.00017 0.00708 0.00699 0.01408 2.94682 D24 -1.14849 -0.00045 0.01008 -0.00699 0.00309 -1.14540 D25 -1.22236 0.00021 0.01039 0.00552 0.01589 -1.20647 D26 0.90149 0.00067 0.00538 0.01817 0.02354 0.92502 D27 3.10343 0.00004 0.00837 0.00419 0.01255 3.11599 D28 -3.03078 -0.00034 0.01978 -0.01371 0.00606 -3.02472 D29 -0.93509 -0.00045 0.01430 -0.01679 -0.00248 -0.93757 D30 1.16593 -0.00065 0.01839 -0.02026 -0.00189 1.16404 D31 0.92117 0.00070 0.00922 0.00228 0.01148 0.93265 D32 3.01686 0.00059 0.00374 -0.00079 0.00294 3.01980 D33 -1.16531 0.00038 0.00783 -0.00426 0.00353 -1.16178 D34 -1.06941 -0.00014 0.01418 -0.01127 0.00294 -1.06646 D35 1.02628 -0.00024 0.00870 -0.01434 -0.00560 1.02068 D36 3.12730 -0.00045 0.01279 -0.01781 -0.00501 3.12229 D37 -1.79105 0.00015 -0.00041 0.00143 0.00103 -1.79003 D38 0.32168 0.00037 -0.00185 0.00411 0.00226 0.32394 D39 2.41158 -0.00001 -0.00021 -0.00038 -0.00060 2.41098 D40 0.30514 0.00092 -0.00305 0.01408 0.01104 0.31617 D41 2.41787 0.00114 -0.00449 0.01675 0.01227 2.43014 D42 -1.77542 0.00077 -0.00285 0.01227 0.00941 -1.76601 D43 2.30626 0.00082 -0.00270 0.01425 0.01155 2.31781 D44 -1.86419 0.00105 -0.00414 0.01692 0.01278 -1.85141 D45 0.22571 0.00067 -0.00251 0.01243 0.00992 0.23563 Item Value Threshold Converged? Maximum Force 0.016882 0.000450 NO RMS Force 0.001892 0.000300 NO Maximum Displacement 0.078381 0.001800 NO RMS Displacement 0.022415 0.001200 NO Predicted change in Energy=-6.258946D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040402 -0.207475 -0.120891 2 6 0 -0.018152 0.032272 1.385330 3 6 0 1.349785 0.036783 2.090006 4 6 0 1.291801 -0.157078 3.628995 5 1 0 2.283103 -0.527298 3.922791 6 6 0 0.938889 1.061031 4.505319 7 1 0 1.829122 1.485667 4.981273 8 1 0 0.454925 1.858186 3.939225 9 1 0 0.248713 0.779857 5.307501 10 1 0 0.600232 -0.983333 3.842077 11 1 0 1.811880 -0.889596 1.706604 12 6 0 2.264862 1.196704 1.676974 13 1 0 3.258026 1.072748 2.122683 14 1 0 2.394262 1.246372 0.591212 15 1 0 1.859560 2.160282 2.007626 16 35 0 -1.054990 1.737284 1.666302 17 1 0 -0.664544 -0.711876 1.856729 18 1 0 -0.967116 -0.281312 -0.539018 19 1 0 0.562511 0.600583 -0.640634 20 1 0 0.568876 -1.148213 -0.324879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526306 0.000000 3 C 2.581126 1.538779 0.000000 4 C 3.953503 2.604969 1.552234 0.000000 5 H 4.635014 3.470965 2.132691 1.098207 0.000000 6 C 4.880390 3.421783 2.655495 1.541519 2.160795 7 H 5.665538 4.295996 3.269320 2.194534 2.319162 8 H 4.574202 3.174924 2.745522 2.204063 3.005501 9 H 5.521382 4.001690 3.480918 2.187067 2.786542 10 H 4.076822 2.729369 2.161532 1.098348 1.745433 11 H 2.634987 2.074144 1.103950 2.121945 2.294515 12 C 3.186261 2.579363 1.534073 2.567092 2.831292 13 H 4.126221 3.515626 2.171561 2.765409 2.598271 14 H 2.856819 2.815032 2.190986 3.523239 3.775934 15 H 3.666905 2.905423 2.185385 2.884675 3.327212 16 Br 2.859375 2.015203 2.975596 3.598361 4.622006 17 H 2.159247 1.092609 2.161581 2.697409 3.604345 18 H 1.093331 2.168406 3.518662 4.742412 5.525592 19 H 1.093475 2.182815 2.897252 4.397232 5.005737 20 H 1.098127 2.159389 2.801018 4.139817 4.622424 6 7 8 9 10 6 C 0.000000 7 H 1.095154 0.000000 8 H 1.090935 1.764383 0.000000 9 H 1.094942 1.761330 1.754279 0.000000 10 H 2.175775 2.983940 2.846889 2.319454 0.000000 11 H 3.521344 4.045445 3.791599 4.265797 2.457056 12 C 3.126684 3.345409 2.971736 4.173649 3.494457 13 H 3.324979 3.222391 3.431342 4.391448 3.774607 14 H 4.180035 4.432751 3.917210 5.202345 4.331080 15 H 2.880010 3.049362 2.407351 3.922955 3.851420 16 Br 3.534529 4.401186 2.731417 3.984299 3.856878 17 H 3.567804 4.561835 3.492166 3.868738 2.369590 18 H 5.556984 6.435431 5.162781 6.065155 4.705678 19 H 5.180203 5.830396 4.750605 5.959104 4.754462 20 H 5.324328 6.056466 5.218620 5.961850 4.170335 11 12 13 14 15 11 H 0.000000 12 C 2.135115 0.000000 13 H 2.472904 1.095626 0.000000 14 H 2.479037 1.094572 1.766816 0.000000 15 H 3.065068 1.096396 1.775296 1.768436 0.000000 16 Br 3.888581 3.363593 4.387710 3.646114 2.964799 17 H 2.487327 3.500916 4.317659 3.846110 3.826639 18 H 3.624312 4.188178 5.173969 3.861359 4.520716 19 H 3.048127 2.936778 3.889044 2.299956 3.335908 20 H 2.395592 3.518865 4.260840 3.147267 4.248833 16 17 18 19 20 16 Br 0.000000 17 H 2.487387 0.000000 18 H 2.990968 2.452863 0.000000 19 H 3.038149 3.076530 1.768565 0.000000 20 H 3.863655 2.543841 1.776694 1.777084 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.204925 2.016039 -0.409681 2 6 0 -0.301342 0.809239 -0.647970 3 6 0 1.134641 0.965652 -0.117564 4 6 0 2.163429 -0.031126 -0.715443 5 1 0 3.148501 0.433800 -0.575678 6 6 0 2.207217 -1.463413 -0.147185 7 1 0 3.053107 -1.599942 0.534865 8 1 0 1.298701 -1.726315 0.396524 9 1 0 2.319110 -2.200051 -0.949520 10 1 0 2.011932 -0.065221 -1.802758 11 1 0 1.426741 1.949607 -0.524032 12 6 0 1.232070 1.066435 1.410090 13 1 0 2.261018 1.294206 1.709729 14 1 0 0.589586 1.858453 1.807595 15 1 0 0.936241 0.126306 1.890430 16 35 0 -1.253375 -0.794168 0.116074 17 1 0 -0.268525 0.572438 -1.714105 18 1 0 -2.178699 1.868313 -0.884355 19 1 0 -1.373057 2.193193 0.656169 20 1 0 -0.743075 2.914135 -0.840958 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0360959 1.2793192 0.9601019 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 540.7062119022 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 7.36D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/154432/Gau-2945610.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999992 0.003643 0.000804 0.001729 Ang= 0.47 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.18514452 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000271428 0.000066756 0.000606095 2 6 -0.000408225 -0.000702625 -0.000257583 3 6 0.000996414 0.000090382 0.000657700 4 6 0.001411761 -0.002716117 -0.002325694 5 1 -0.000748857 -0.000573796 0.000917435 6 6 -0.000199775 0.002614751 0.001346031 7 1 0.000333490 0.000456236 -0.000659910 8 1 -0.001048783 -0.000423959 0.000038205 9 1 0.000556173 -0.000457039 0.000522172 10 1 -0.000577066 0.000337820 -0.000858872 11 1 -0.000187269 0.000259956 0.000145160 12 6 -0.000646961 0.002200083 0.000766718 13 1 0.000029799 -0.000018284 0.000192564 14 1 0.000010750 -0.000102062 -0.000237560 15 1 0.000678546 -0.001376216 -0.000657515 16 35 -0.000015851 0.000117584 -0.000228687 17 1 0.000021117 0.000324264 -0.000044923 18 1 0.000045200 0.000091895 -0.000130551 19 1 0.000104830 -0.000080359 0.000113140 20 1 -0.000083866 -0.000109267 0.000096075 ------------------------------------------------------------------- Cartesian Forces: Max 0.002716117 RMS 0.000826029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002520963 RMS 0.000407272 Search for a local minimum. Step number 8 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 DE= -7.08D-04 DEPred=-6.26D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 1.7015D+00 3.6504D-01 Trust test= 1.13D+00 RLast= 1.22D-01 DXMaxT set to 1.01D+00 ITU= 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00254 0.00447 0.00567 0.03181 Eigenvalues --- 0.04125 0.04742 0.04823 0.04933 0.05204 Eigenvalues --- 0.05310 0.05535 0.05552 0.05742 0.05942 Eigenvalues --- 0.06431 0.09154 0.09371 0.10135 0.10737 Eigenvalues --- 0.13461 0.13652 0.14756 0.15897 0.15998 Eigenvalues --- 0.16000 0.16000 0.16010 0.16023 0.16084 Eigenvalues --- 0.16216 0.17796 0.18459 0.20115 0.22929 Eigenvalues --- 0.26457 0.27805 0.28852 0.29853 0.31102 Eigenvalues --- 0.33225 0.33426 0.33837 0.33887 0.34032 Eigenvalues --- 0.34106 0.34231 0.34440 0.34475 0.34594 Eigenvalues --- 0.34789 0.34817 0.36720 0.72732 RFO step: Lambda=-2.74726735D-04 EMin= 2.31766057D-03 Quartic linear search produced a step of 0.12896. Iteration 1 RMS(Cart)= 0.04549584 RMS(Int)= 0.00094870 Iteration 2 RMS(Cart)= 0.00122574 RMS(Int)= 0.00000556 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88430 -0.00068 -0.00032 -0.00261 -0.00293 2.88137 R2 2.06610 0.00000 0.00003 0.00002 0.00005 2.06615 R3 2.06637 -0.00006 0.00016 -0.00003 0.00013 2.06650 R4 2.07516 0.00004 -0.00008 0.00004 -0.00004 2.07512 R5 2.90787 0.00047 0.00092 0.00013 0.00105 2.90892 R6 3.80818 0.00007 0.00062 0.00040 0.00103 3.80921 R7 2.06473 -0.00025 -0.00002 -0.00077 -0.00079 2.06395 R8 2.93330 -0.00091 0.00089 -0.00531 -0.00442 2.92887 R9 2.08616 -0.00035 0.00007 -0.00102 -0.00094 2.08522 R10 2.89898 0.00056 -0.00015 0.00233 0.00219 2.90116 R11 2.07531 -0.00024 0.00036 -0.00077 -0.00041 2.07490 R12 2.91305 0.00252 0.00094 0.00729 0.00823 2.92128 R13 2.07558 -0.00006 0.00024 -0.00034 -0.00010 2.07547 R14 2.06954 0.00016 -0.00000 0.00008 0.00008 2.06962 R15 2.06157 0.00014 -0.00040 0.00085 0.00045 2.06202 R16 2.06914 0.00015 0.00010 0.00028 0.00038 2.06952 R17 2.07043 0.00011 -0.00017 0.00029 0.00012 2.07056 R18 2.06844 0.00023 -0.00004 0.00088 0.00083 2.06928 R19 2.07189 -0.00166 -0.00618 -0.00447 -0.01065 2.06124 A1 1.93121 0.00024 0.00020 0.00210 0.00230 1.93351 A2 1.95120 -0.00012 0.00012 -0.00067 -0.00056 1.95065 A3 1.91383 -0.00016 -0.00046 -0.00178 -0.00225 1.91158 A4 1.88402 -0.00002 0.00017 0.00031 0.00048 1.88451 A5 1.89081 -0.00002 0.00005 0.00002 0.00007 1.89088 A6 1.89124 0.00010 -0.00007 0.00004 -0.00004 1.89120 A7 2.00234 -0.00012 -0.00047 0.00048 0.00000 2.00234 A8 1.86526 -0.00007 -0.00013 0.00127 0.00112 1.86638 A9 1.91929 -0.00007 0.00103 0.00015 0.00117 1.92046 A10 1.97257 0.00008 -0.00014 -0.00666 -0.00679 1.96578 A11 1.90746 0.00019 0.00057 0.00387 0.00444 1.91190 A12 1.78411 -0.00001 -0.00086 0.00091 0.00006 1.78417 A13 2.00475 -0.00020 -0.00053 -0.00681 -0.00734 1.99741 A14 1.78299 0.00005 0.00100 0.00402 0.00501 1.78800 A15 1.99237 -0.00000 -0.00058 -0.00041 -0.00100 1.99137 A16 1.82882 -0.00020 0.00167 -0.00094 0.00074 1.82956 A17 1.96455 0.00025 0.00066 0.00326 0.00391 1.96846 A18 1.86637 0.00008 -0.00212 0.00164 -0.00049 1.86588 A19 1.84796 0.00047 0.00074 0.00620 0.00694 1.85490 A20 2.06405 -0.00036 0.00021 -0.00523 -0.00503 2.05902 A21 1.88580 -0.00013 -0.00061 0.00045 -0.00018 1.88562 A22 1.89754 -0.00012 0.00019 0.00034 0.00053 1.89807 A23 1.83677 -0.00009 0.00031 -0.00030 0.00000 1.83678 A24 1.91772 0.00026 -0.00075 -0.00074 -0.00151 1.91622 A25 1.94696 -0.00010 0.00100 -0.00071 0.00029 1.94725 A26 1.96490 -0.00009 0.00032 -0.00243 -0.00212 1.96278 A27 1.93678 -0.00035 0.00094 -0.00387 -0.00294 1.93385 A28 1.87843 0.00022 -0.00061 0.00397 0.00336 1.88179 A29 1.86874 0.00022 -0.00085 0.00231 0.00146 1.87020 A30 1.86312 0.00014 -0.00096 0.00123 0.00025 1.86337 A31 1.92372 -0.00014 -0.00015 -0.00109 -0.00124 1.92248 A32 1.95185 -0.00016 -0.00110 -0.00293 -0.00403 1.94782 A33 1.94207 0.00027 0.00158 0.00233 0.00391 1.94598 A34 1.87707 0.00013 -0.00022 0.00059 0.00036 1.87743 A35 1.88793 -0.00004 0.00008 0.00091 0.00099 1.88891 A36 1.87861 -0.00005 -0.00021 0.00028 0.00008 1.87869 D1 3.05842 0.00012 0.00380 0.02360 0.02740 3.08583 D2 -1.02346 0.00008 0.00317 0.01623 0.01940 -1.00407 D3 0.90017 0.00001 0.00258 0.01799 0.02056 0.92073 D4 -1.12418 0.00017 0.00423 0.02498 0.02922 -1.09497 D5 1.07711 0.00014 0.00361 0.01761 0.02121 1.09832 D6 3.00074 0.00006 0.00301 0.01937 0.02238 3.02312 D7 0.97373 0.00010 0.00391 0.02341 0.02731 1.00104 D8 -3.10816 0.00007 0.00328 0.01603 0.01931 -3.08885 D9 -1.18453 -0.00001 0.00268 0.01779 0.02047 -1.16406 D10 -2.82970 0.00032 -0.00126 0.06664 0.06540 -2.76430 D11 -0.86095 0.00004 0.00108 0.06499 0.06607 -0.79488 D12 1.14680 0.00017 -0.00110 0.06914 0.06803 1.21483 D13 1.30889 0.00045 -0.00058 0.07000 0.06943 1.37833 D14 -3.00555 0.00016 0.00176 0.06835 0.07011 -2.93544 D15 -0.99779 0.00030 -0.00042 0.07250 0.07207 -0.92573 D16 -0.66515 0.00030 0.00021 0.07026 0.07048 -0.59467 D17 1.30360 0.00001 0.00254 0.06861 0.07116 1.37475 D18 -2.97184 0.00014 0.00036 0.07276 0.07312 -2.89872 D19 2.75693 -0.00007 0.00277 0.00880 0.01158 2.76850 D20 -1.39476 -0.00009 0.00376 0.01076 0.01452 -1.38024 D21 0.79620 -0.00012 0.00234 0.00603 0.00838 0.80458 D22 0.81533 0.00008 0.00083 0.00772 0.00855 0.82388 D23 2.94682 0.00006 0.00182 0.00968 0.01150 2.95832 D24 -1.14540 0.00002 0.00040 0.00496 0.00536 -1.14004 D25 -1.20647 -0.00002 0.00205 0.00471 0.00676 -1.19972 D26 0.92502 -0.00005 0.00304 0.00667 0.00970 0.93473 D27 3.11599 -0.00008 0.00162 0.00195 0.00356 3.11955 D28 -3.02472 -0.00010 0.00078 -0.02658 -0.02580 -3.05052 D29 -0.93757 -0.00014 -0.00032 -0.02847 -0.02879 -0.96636 D30 1.16404 -0.00013 -0.00024 -0.02851 -0.02876 1.13527 D31 0.93265 -0.00004 0.00148 -0.01938 -0.01790 0.91476 D32 3.01980 -0.00008 0.00038 -0.02127 -0.02089 2.99891 D33 -1.16178 -0.00007 0.00046 -0.02131 -0.02086 -1.18264 D34 -1.06646 0.00001 0.00038 -0.02093 -0.02055 -1.08701 D35 1.02068 -0.00002 -0.00072 -0.02283 -0.02354 0.99714 D36 3.12229 -0.00001 -0.00065 -0.02286 -0.02351 3.09878 D37 -1.79003 0.00037 0.00013 0.00862 0.00876 -1.78127 D38 0.32394 0.00052 0.00029 0.01152 0.01181 0.33575 D39 2.41098 0.00039 -0.00008 0.00875 0.00868 2.41966 D40 0.31617 0.00064 0.00142 0.01348 0.01491 0.33108 D41 2.43014 0.00079 0.00158 0.01638 0.01796 2.44810 D42 -1.76601 0.00066 0.00121 0.01362 0.01483 -1.75118 D43 2.31781 0.00060 0.00149 0.01291 0.01439 2.33221 D44 -1.85141 0.00075 0.00165 0.01581 0.01745 -1.83396 D45 0.23563 0.00063 0.00128 0.01304 0.01432 0.24995 Item Value Threshold Converged? Maximum Force 0.002521 0.000450 NO RMS Force 0.000407 0.000300 NO Maximum Displacement 0.159641 0.001800 NO RMS Displacement 0.045553 0.001200 NO Predicted change in Energy=-1.591368D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026704 -0.241443 -0.107800 2 6 0 -0.013238 0.058957 1.386539 3 6 0 1.360500 0.054777 2.081071 4 6 0 1.303550 -0.168100 3.613797 5 1 0 2.296998 -0.530550 3.909211 6 6 0 0.927509 1.035477 4.508067 7 1 0 1.810366 1.473642 4.985588 8 1 0 0.421760 1.826256 3.951702 9 1 0 0.246669 0.727447 5.308637 10 1 0 0.620507 -1.005345 3.810570 11 1 0 1.827092 -0.861086 1.679710 12 6 0 2.267077 1.228476 1.684233 13 1 0 3.256129 1.112772 2.141318 14 1 0 2.408213 1.280035 0.599577 15 1 0 1.850623 2.182822 2.009120 16 35 0 -0.988937 1.808894 1.607820 17 1 0 -0.680152 -0.643173 1.891639 18 1 0 -0.983959 -0.277828 -0.523331 19 1 0 0.591011 0.516104 -0.658726 20 1 0 0.503726 -1.216545 -0.273515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524757 0.000000 3 C 2.580293 1.539333 0.000000 4 C 3.935225 2.597337 1.549893 0.000000 5 H 4.623223 3.471106 2.135821 1.097988 0.000000 6 C 4.873213 3.403312 2.653218 1.545873 2.164848 7 H 5.662646 4.275514 3.263706 2.198633 2.326410 8 H 4.572855 3.145255 2.742012 2.206623 3.012118 9 H 5.506807 3.987140 3.479984 2.188946 2.782948 10 H 4.036059 2.722186 2.159309 1.098293 1.745217 11 H 2.611617 2.078279 1.103451 2.120146 2.302333 12 C 3.223556 2.579967 1.535229 2.569440 2.836475 13 H 4.161925 3.516956 2.171725 2.760687 2.597284 14 H 2.913221 2.823785 2.189470 3.521774 3.774157 15 H 3.699337 2.893507 2.184941 2.898466 3.342451 16 Br 2.859853 2.015746 2.969974 3.631520 4.644003 17 H 2.158422 1.092193 2.165012 2.669568 3.598152 18 H 1.093358 2.168716 3.519947 4.728696 5.520505 19 H 1.093544 2.181102 2.882953 4.385236 4.987176 20 H 1.098105 2.156371 2.809697 4.104893 4.602348 6 7 8 9 10 6 C 0.000000 7 H 1.095194 0.000000 8 H 1.091172 1.766772 0.000000 9 H 1.095143 1.762475 1.754797 0.000000 10 H 2.178464 2.990285 2.842073 2.320889 0.000000 11 H 3.522188 4.047229 3.789289 4.265007 2.453003 12 C 3.131410 3.341801 2.983949 4.179639 3.496063 13 H 3.321136 3.210970 3.438051 4.386027 3.770852 14 H 4.186716 4.430801 3.934602 5.210842 4.327739 15 H 2.900564 3.060051 2.437706 3.946846 3.863005 16 Br 3.561232 4.399751 2.735717 4.048739 3.919484 17 H 3.499734 4.500678 3.399433 3.796507 2.346311 18 H 5.540167 6.420599 5.140928 6.044574 4.678279 19 H 5.203723 5.853373 4.795955 5.981024 4.721258 20 H 5.302332 6.050006 5.207476 5.916553 4.091209 11 12 13 14 15 11 H 0.000000 12 C 2.135386 0.000000 13 H 2.480190 1.095691 0.000000 14 H 2.467547 1.095014 1.767458 0.000000 15 H 3.061771 1.090762 1.771421 1.764297 0.000000 16 Br 3.881234 3.308225 4.334720 3.582858 2.892052 17 H 2.525603 3.497462 4.317405 3.860848 3.795374 18 H 3.618783 4.208507 5.197353 3.898037 4.528020 19 H 2.982085 2.967512 3.911409 2.338619 3.388506 20 H 2.385945 3.594483 4.339684 3.259182 4.310481 16 17 18 19 20 16 Br 0.000000 17 H 2.487676 0.000000 18 H 2.982657 2.461271 0.000000 19 H 3.050372 3.076384 1.768952 0.000000 20 H 3.862738 2.533420 1.776740 1.777098 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.197710 2.014215 -0.443684 2 6 0 -0.286526 0.808113 -0.643553 3 6 0 1.130130 0.968186 -0.063029 4 6 0 2.190365 0.027746 -0.690438 5 1 0 3.166703 0.489878 -0.493521 6 6 0 2.230406 -1.441560 -0.211628 7 1 0 3.048607 -1.612241 0.496091 8 1 0 1.301385 -1.747909 0.271826 9 1 0 2.386347 -2.121580 -1.055780 10 1 0 2.070474 0.060119 -1.781687 11 1 0 1.413347 1.979233 -0.402408 12 6 0 1.180955 0.981691 1.471299 13 1 0 2.200699 1.190654 1.813345 14 1 0 0.527228 1.754210 1.889522 15 1 0 0.870280 0.023586 1.889963 16 35 0 -1.256397 -0.791398 0.107546 17 1 0 -0.220493 0.560938 -1.705358 18 1 0 -2.164914 1.854161 -0.927760 19 1 0 -1.379621 2.213774 0.615997 20 1 0 -0.731889 2.903767 -0.888141 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0471033 1.2669582 0.9648633 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 540.8971178193 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 7.35D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/154432/Gau-2945610.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999905 -0.012339 0.005782 -0.001968 Ang= -1.58 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.18531060 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137741 0.000023535 0.000102113 2 6 -0.000620825 0.000187330 0.000043025 3 6 0.001243872 -0.000015645 0.000313364 4 6 0.000894405 -0.000411173 -0.000371377 5 1 -0.000522906 -0.000446437 0.000723469 6 6 -0.000228325 0.000512375 0.000447500 7 1 0.000162904 0.000570826 -0.000815894 8 1 -0.000878610 -0.000424538 -0.000021156 9 1 0.000793978 -0.000327130 0.000640320 10 1 -0.000578896 0.000329595 -0.000754354 11 1 -0.000056363 0.000140140 0.000115675 12 6 0.001077503 -0.001532552 -0.000491340 13 1 0.000132449 -0.000171864 -0.000012392 14 1 -0.000017482 0.000042430 -0.000157982 15 1 -0.000665129 0.001396391 0.000618160 16 35 -0.000766627 0.000061701 -0.000202804 17 1 -0.000041605 0.000074848 -0.000098178 18 1 0.000071561 0.000070819 -0.000092074 19 1 0.000219566 -0.000003237 0.000037916 20 1 -0.000081729 -0.000077413 -0.000023990 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532552 RMS 0.000519842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001662444 RMS 0.000358043 Search for a local minimum. Step number 9 out of a maximum of 110 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 6 7 8 9 DE= -1.66D-04 DEPred=-1.59D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 1.7015D+00 7.1383D-01 Trust test= 1.04D+00 RLast= 2.38D-01 DXMaxT set to 1.01D+00 ITU= 1 1 0 0 1 1 0 1 0 Eigenvalues --- 0.00190 0.00250 0.00413 0.00790 0.03087 Eigenvalues --- 0.03479 0.04217 0.04788 0.04890 0.05237 Eigenvalues --- 0.05310 0.05542 0.05565 0.05749 0.05908 Eigenvalues --- 0.06416 0.09186 0.09388 0.10193 0.10737 Eigenvalues --- 0.13408 0.13709 0.14818 0.15900 0.15998 Eigenvalues --- 0.16000 0.16001 0.16017 0.16063 0.16076 Eigenvalues --- 0.16258 0.17810 0.18685 0.20592 0.22871 Eigenvalues --- 0.26308 0.27966 0.28897 0.30228 0.33108 Eigenvalues --- 0.33412 0.33701 0.33839 0.33925 0.34041 Eigenvalues --- 0.34162 0.34435 0.34459 0.34589 0.34767 Eigenvalues --- 0.34811 0.36277 0.38511 0.71783 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-2.39046781D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.72123 -0.72123 Iteration 1 RMS(Cart)= 0.04474577 RMS(Int)= 0.00098844 Iteration 2 RMS(Cart)= 0.00120429 RMS(Int)= 0.00000608 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88137 -0.00002 -0.00211 -0.00054 -0.00265 2.87872 R2 2.06615 -0.00003 0.00004 -0.00010 -0.00006 2.06608 R3 2.06650 0.00009 0.00009 0.00063 0.00072 2.06722 R4 2.07512 0.00004 -0.00003 0.00003 -0.00000 2.07512 R5 2.90892 0.00131 0.00076 0.00986 0.01061 2.91953 R6 3.80921 0.00040 0.00074 0.00645 0.00719 3.81640 R7 2.06395 -0.00007 -0.00057 -0.00029 -0.00086 2.06309 R8 2.92887 -0.00011 -0.00319 0.00248 -0.00071 2.92816 R9 2.08522 -0.00018 -0.00068 -0.00050 -0.00118 2.08404 R10 2.90116 0.00012 0.00158 0.00029 0.00187 2.90303 R11 2.07490 -0.00013 -0.00030 0.00060 0.00030 2.07519 R12 2.92128 0.00044 0.00593 0.00267 0.00860 2.92988 R13 2.07547 -0.00003 -0.00008 0.00059 0.00052 2.07599 R14 2.06962 0.00000 0.00006 -0.00018 -0.00012 2.06950 R15 2.06202 0.00011 0.00032 -0.00074 -0.00041 2.06160 R16 2.06952 0.00007 0.00027 0.00046 0.00073 2.07025 R17 2.07056 0.00013 0.00009 -0.00020 -0.00012 2.07044 R18 2.06928 0.00016 0.00060 0.00008 0.00068 2.06996 R19 2.06124 0.00166 -0.00768 0.00639 -0.00129 2.05996 A1 1.93351 0.00017 0.00166 0.00216 0.00382 1.93733 A2 1.95065 -0.00014 -0.00040 -0.00074 -0.00114 1.94951 A3 1.91158 0.00002 -0.00162 -0.00077 -0.00239 1.90919 A4 1.88451 0.00001 0.00035 0.00041 0.00076 1.88527 A5 1.89088 -0.00007 0.00005 -0.00038 -0.00033 1.89055 A6 1.89120 0.00000 -0.00003 -0.00072 -0.00076 1.89045 A7 2.00234 -0.00087 0.00000 -0.00531 -0.00531 1.99704 A8 1.86638 -0.00030 0.00081 -0.00142 -0.00061 1.86577 A9 1.92046 0.00029 0.00084 0.00115 0.00199 1.92245 A10 1.96578 0.00112 -0.00490 0.00934 0.00444 1.97022 A11 1.91190 0.00019 0.00320 0.00205 0.00525 1.91715 A12 1.78417 -0.00037 0.00004 -0.00591 -0.00587 1.77830 A13 1.99741 0.00006 -0.00529 0.00132 -0.00398 1.99343 A14 1.78800 -0.00012 0.00361 0.00140 0.00503 1.79303 A15 1.99137 0.00037 -0.00072 0.00313 0.00241 1.99378 A16 1.82956 0.00006 0.00053 0.00174 0.00229 1.83185 A17 1.96846 -0.00028 0.00282 0.00140 0.00421 1.97266 A18 1.86588 -0.00012 -0.00035 -0.01036 -0.01072 1.85517 A19 1.85490 0.00013 0.00501 0.00247 0.00748 1.86238 A20 2.05902 -0.00012 -0.00363 0.00133 -0.00231 2.05671 A21 1.88562 -0.00000 -0.00013 -0.00228 -0.00244 1.88319 A22 1.89807 -0.00000 0.00038 0.00098 0.00137 1.89944 A23 1.83678 0.00000 0.00000 0.00052 0.00053 1.83730 A24 1.91622 0.00001 -0.00109 -0.00290 -0.00401 1.91220 A25 1.94725 -0.00005 0.00021 0.00204 0.00225 1.94951 A26 1.96278 -0.00022 -0.00153 -0.00038 -0.00191 1.96087 A27 1.93385 -0.00009 -0.00212 0.00106 -0.00106 1.93278 A28 1.88179 0.00012 0.00242 -0.00048 0.00194 1.88373 A29 1.87020 0.00007 0.00105 -0.00145 -0.00040 1.86981 A30 1.86337 0.00019 0.00018 -0.00100 -0.00083 1.86255 A31 1.92248 -0.00013 -0.00090 0.00031 -0.00059 1.92189 A32 1.94782 0.00006 -0.00291 -0.00078 -0.00369 1.94413 A33 1.94598 -0.00012 0.00282 0.00130 0.00412 1.95010 A34 1.87743 0.00002 0.00026 0.00141 0.00166 1.87908 A35 1.88891 0.00012 0.00071 -0.00068 0.00003 1.88895 A36 1.87869 0.00006 0.00006 -0.00159 -0.00152 1.87717 D1 3.08583 -0.00019 0.01976 0.02247 0.04223 3.12805 D2 -1.00407 0.00044 0.01399 0.02983 0.04382 -0.96025 D3 0.92073 -0.00001 0.01483 0.02279 0.03762 0.95835 D4 -1.09497 -0.00015 0.02107 0.02398 0.04505 -1.04992 D5 1.09832 0.00048 0.01530 0.03134 0.04664 1.14496 D6 3.02312 0.00003 0.01614 0.02431 0.04044 3.06357 D7 1.00104 -0.00022 0.01970 0.02209 0.04179 1.04283 D8 -3.08885 0.00040 0.01393 0.02945 0.04338 -3.04548 D9 -1.16406 -0.00004 0.01477 0.02241 0.03718 -1.12687 D10 -2.76430 -0.00006 0.04717 -0.00338 0.04379 -2.72051 D11 -0.79488 -0.00003 0.04765 0.00006 0.04771 -0.74717 D12 1.21483 -0.00008 0.04907 -0.00997 0.03909 1.25393 D13 1.37833 0.00012 0.05008 -0.00488 0.04521 1.42353 D14 -2.93544 0.00015 0.05056 -0.00143 0.04912 -2.88632 D15 -0.92573 0.00010 0.05198 -0.01146 0.04051 -0.88522 D16 -0.59467 -0.00018 0.05083 -0.00416 0.04668 -0.54799 D17 1.37475 -0.00015 0.05132 -0.00072 0.05059 1.42535 D18 -2.89872 -0.00020 0.05273 -0.01075 0.04198 -2.85674 D19 2.76850 -0.00003 0.00835 0.02936 0.03771 2.80622 D20 -1.38024 -0.00001 0.01047 0.03357 0.04404 -1.33619 D21 0.80458 -0.00009 0.00604 0.02862 0.03467 0.83925 D22 0.82388 0.00005 0.00617 0.02605 0.03222 0.85610 D23 2.95832 0.00007 0.00829 0.03026 0.03855 2.99687 D24 -1.14004 -0.00002 0.00386 0.02531 0.02918 -1.11087 D25 -1.19972 0.00030 0.00487 0.03669 0.04156 -1.15816 D26 0.93473 0.00032 0.00700 0.04090 0.04789 0.98262 D27 3.11955 0.00023 0.00257 0.03595 0.03852 -3.12512 D28 -3.05052 0.00013 -0.01861 0.02743 0.00882 -3.04170 D29 -0.96636 0.00011 -0.02076 0.02889 0.00814 -0.95822 D30 1.13527 0.00015 -0.02074 0.02723 0.00648 1.14175 D31 0.91476 -0.00005 -0.01291 0.02101 0.00809 0.92285 D32 2.99891 -0.00006 -0.01506 0.02247 0.00741 3.00632 D33 -1.18264 -0.00003 -0.01504 0.02080 0.00575 -1.17689 D34 -1.08701 0.00010 -0.01482 0.02441 0.00959 -1.07742 D35 0.99714 0.00008 -0.01698 0.02588 0.00891 1.00605 D36 3.09878 0.00012 -0.01696 0.02421 0.00725 3.10603 D37 -1.78127 0.00060 0.00631 0.01250 0.01882 -1.76245 D38 0.33575 0.00057 0.00852 0.01308 0.02160 0.35735 D39 2.41966 0.00060 0.00626 0.01228 0.01855 2.43821 D40 0.33108 0.00068 0.01075 0.01757 0.02832 0.35940 D41 2.44810 0.00065 0.01296 0.01815 0.03110 2.47920 D42 -1.75118 0.00068 0.01070 0.01735 0.02805 -1.72313 D43 2.33221 0.00069 0.01038 0.01717 0.02754 2.35975 D44 -1.83396 0.00066 0.01259 0.01775 0.03033 -1.80363 D45 0.24995 0.00069 0.01033 0.01695 0.02727 0.27722 Item Value Threshold Converged? Maximum Force 0.001662 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.149058 0.001800 NO RMS Displacement 0.044913 0.001200 NO Predicted change in Energy=-1.258087D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014073 -0.258980 -0.092327 2 6 0 -0.012114 0.084564 1.391552 3 6 0 1.373173 0.068950 2.075369 4 6 0 1.324009 -0.171040 3.605397 5 1 0 2.326870 -0.503148 3.905228 6 6 0 0.897529 1.013149 4.510730 7 1 0 1.761486 1.496169 4.979326 8 1 0 0.342882 1.775854 3.962254 9 1 0 0.243320 0.667743 5.318747 10 1 0 0.666707 -1.031424 3.791250 11 1 0 1.839285 -0.839916 1.659527 12 6 0 2.284875 1.240431 1.679892 13 1 0 3.279296 1.109499 2.120787 14 1 0 2.408487 1.301269 0.593216 15 1 0 1.884524 2.195858 2.019240 16 35 0 -0.954123 1.862414 1.566062 17 1 0 -0.694036 -0.584168 1.920398 18 1 0 -0.993881 -0.244874 -0.515631 19 1 0 0.629260 0.445454 -0.659770 20 1 0 0.430525 -1.266216 -0.226023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523353 0.000000 3 C 2.579456 1.544949 0.000000 4 C 3.923879 2.598397 1.549516 0.000000 5 H 4.624834 3.483506 2.141313 1.098146 0.000000 6 C 4.856639 3.379200 2.654945 1.550425 2.169978 7 H 5.644082 4.243866 3.258943 2.204235 2.338934 8 H 4.548438 3.097578 2.745061 2.209153 3.022137 9 H 5.494642 3.978467 3.486348 2.192490 2.776725 10 H 4.013075 2.732174 2.157352 1.098567 1.745912 11 H 2.595742 2.086660 1.102824 2.121159 2.322569 12 C 3.247388 2.587532 1.536219 2.573535 2.827358 13 H 4.175199 3.523585 2.172121 2.768934 2.586886 14 H 2.938973 2.824362 2.187981 3.523780 3.772534 15 H 3.739455 2.906680 2.188234 2.903839 3.322237 16 Br 2.861463 2.019550 2.981981 3.672017 4.672526 17 H 2.158293 1.091741 2.173461 2.661278 3.615521 18 H 1.093324 2.170195 3.523451 4.728735 5.535168 19 H 1.093926 2.179341 2.859396 4.365134 4.961949 20 H 1.098104 2.153389 2.822704 4.083810 4.609298 6 7 8 9 10 6 C 0.000000 7 H 1.095131 0.000000 8 H 1.090953 1.767794 0.000000 9 H 1.095529 1.762477 1.754393 0.000000 10 H 2.179727 2.999799 2.831063 2.323719 0.000000 11 H 3.528472 4.060100 3.792628 4.267321 2.440463 12 C 3.160701 3.350462 3.044206 4.211553 3.498232 13 H 3.375490 3.259526 3.529527 4.431619 3.768239 14 H 4.208673 4.437855 3.980248 5.236406 4.324660 15 H 2.929247 3.044144 2.515625 3.989415 3.877944 16 Br 3.580634 4.377104 2.726069 4.116279 3.994102 17 H 3.434286 4.440093 3.288476 3.740948 2.356215 18 H 5.515828 6.388883 5.091339 6.033532 4.682461 19 H 5.208486 5.846823 4.818204 5.995084 4.689793 20 H 5.277350 6.041348 5.177213 5.875348 4.031053 11 12 13 14 15 11 H 0.000000 12 C 2.127629 0.000000 13 H 2.467106 1.095630 0.000000 14 H 2.458796 1.095375 1.768773 0.000000 15 H 3.057345 1.090081 1.770840 1.763057 0.000000 16 Br 3.887730 3.300140 4.335486 3.545202 2.893868 17 H 2.559527 3.501559 4.323891 3.865480 3.793057 18 H 3.621080 4.216241 5.200487 3.898231 4.546202 19 H 2.914700 2.974402 3.898095 2.338384 3.437542 20 H 2.391994 3.654368 4.389423 3.342972 4.375074 16 17 18 19 20 16 Br 0.000000 17 H 2.485751 0.000000 18 H 2.962378 2.477754 0.000000 19 H 3.077207 3.077093 1.769721 0.000000 20 H 3.862272 2.517330 1.776498 1.776921 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154850 2.023377 -0.484209 2 6 0 -0.260569 0.800625 -0.644657 3 6 0 1.148431 0.954666 -0.029955 4 6 0 2.221430 0.031803 -0.660824 5 1 0 3.198443 0.463920 -0.406571 6 6 0 2.216283 -1.465347 -0.257916 7 1 0 2.986031 -1.686270 0.489073 8 1 0 1.254295 -1.782629 0.147164 9 1 0 2.417648 -2.101613 -1.126710 10 1 0 2.141878 0.119051 -1.753027 11 1 0 1.436095 1.974947 -0.334089 12 6 0 1.171355 0.940202 1.506026 13 1 0 2.182283 1.154857 1.869831 14 1 0 0.500079 1.698868 1.922753 15 1 0 0.863355 -0.026268 1.905212 16 35 0 -1.277815 -0.773520 0.107582 17 1 0 -0.177358 0.531383 -1.699400 18 1 0 -2.130387 1.859140 -0.949731 19 1 0 -1.319541 2.268598 0.569080 20 1 0 -0.681756 2.887252 -0.969733 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0488302 1.2503012 0.9622135 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 539.8709562501 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 7.35D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/154432/Gau-2945610.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999963 -0.004037 0.004128 0.006420 Ang= -0.99 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.18547370 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017722 -0.000139178 -0.000446588 2 6 0.000792790 0.001025809 0.000819463 3 6 0.000359953 0.000466111 0.000093874 4 6 -0.000298038 0.001322781 0.000882824 5 1 -0.000507239 -0.000307826 0.000355697 6 6 0.000131267 -0.001354400 -0.000495670 7 1 0.000234551 0.000586427 -0.001070657 8 1 -0.000725822 -0.000216378 -0.000359735 9 1 0.001115745 -0.000461254 0.000559850 10 1 -0.000462574 0.000408363 -0.000723165 11 1 -0.000681014 -0.000592499 0.000245085 12 6 0.000226134 -0.001579739 -0.000683906 13 1 0.000134361 -0.000316665 -0.000077073 14 1 0.000177546 0.000136616 0.000040654 15 1 -0.001050106 0.001729385 0.001021181 16 35 0.000232872 -0.000360032 -0.000172137 17 1 0.000198459 -0.000278567 0.000045587 18 1 0.000069149 -0.000017180 0.000048922 19 1 0.000019939 -0.000015871 0.000038720 20 1 0.000049750 -0.000035903 -0.000122926 ------------------------------------------------------------------- Cartesian Forces: Max 0.001729385 RMS 0.000613823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002221061 RMS 0.000471735 Search for a local minimum. Step number 10 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -1.63D-04 DEPred=-1.26D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 1.7015D+00 7.0455D-01 Trust test= 1.30D+00 RLast= 2.35D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 0 0 1 1 0 1 0 Eigenvalues --- 0.00117 0.00272 0.00410 0.00808 0.02433 Eigenvalues --- 0.03281 0.04199 0.04809 0.04964 0.05241 Eigenvalues --- 0.05307 0.05535 0.05568 0.05756 0.06053 Eigenvalues --- 0.06409 0.09261 0.09442 0.10216 0.10754 Eigenvalues --- 0.13673 0.13828 0.14875 0.15965 0.15997 Eigenvalues --- 0.16001 0.16004 0.16032 0.16064 0.16098 Eigenvalues --- 0.16511 0.18478 0.18676 0.20995 0.23065 Eigenvalues --- 0.27612 0.28033 0.29103 0.30248 0.33183 Eigenvalues --- 0.33510 0.33838 0.33852 0.34018 0.34077 Eigenvalues --- 0.34260 0.34432 0.34459 0.34596 0.34779 Eigenvalues --- 0.34810 0.37206 0.41315 0.80507 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-2.29583416D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.06155 -0.75972 -0.30184 Iteration 1 RMS(Cart)= 0.05992488 RMS(Int)= 0.00171966 Iteration 2 RMS(Cart)= 0.00209480 RMS(Int)= 0.00001176 Iteration 3 RMS(Cart)= 0.00000221 RMS(Int)= 0.00001166 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87872 0.00052 -0.00370 0.00197 -0.00173 2.87700 R2 2.06608 -0.00008 -0.00005 -0.00019 -0.00025 2.06584 R3 2.06722 -0.00002 0.00080 0.00001 0.00082 2.06804 R4 2.07512 0.00007 -0.00002 0.00008 0.00007 2.07518 R5 2.91953 -0.00130 0.01158 -0.00659 0.00500 2.92453 R6 3.81640 -0.00044 0.00794 -0.00463 0.00331 3.81971 R7 2.06309 0.00007 -0.00115 0.00039 -0.00075 2.06234 R8 2.92816 -0.00082 -0.00209 -0.00175 -0.00384 2.92432 R9 2.08404 0.00011 -0.00154 0.00081 -0.00074 2.08330 R10 2.90303 -0.00040 0.00265 -0.00237 0.00028 2.90331 R11 2.07519 -0.00027 0.00019 -0.00031 -0.00012 2.07507 R12 2.92988 -0.00211 0.01162 -0.00302 0.00860 2.93848 R13 2.07599 -0.00017 0.00052 -0.00026 0.00025 2.07625 R14 2.06950 -0.00002 -0.00010 -0.00011 -0.00022 2.06928 R15 2.06160 0.00040 -0.00030 0.00079 0.00049 2.06209 R16 2.07025 -0.00011 0.00089 -0.00039 0.00050 2.07075 R17 2.07044 0.00013 -0.00009 0.00003 -0.00006 2.07038 R18 2.06996 -0.00001 0.00098 -0.00041 0.00057 2.07053 R19 2.05996 0.00222 -0.00458 0.00296 -0.00162 2.05834 A1 1.93733 -0.00003 0.00475 -0.00075 0.00400 1.94133 A2 1.94951 -0.00007 -0.00138 -0.00005 -0.00143 1.94808 A3 1.90919 0.00017 -0.00321 0.00104 -0.00218 1.90701 A4 1.88527 0.00004 0.00095 0.00013 0.00107 1.88634 A5 1.89055 -0.00005 -0.00033 0.00008 -0.00025 1.89030 A6 1.89045 -0.00007 -0.00081 -0.00045 -0.00128 1.88917 A7 1.99704 -0.00019 -0.00563 -0.00070 -0.00633 1.99071 A8 1.86577 -0.00009 -0.00031 0.00008 -0.00024 1.86554 A9 1.92245 0.00011 0.00247 0.00089 0.00337 1.92583 A10 1.97022 0.00021 0.00267 -0.00148 0.00116 1.97139 A11 1.91715 -0.00011 0.00692 -0.00203 0.00490 1.92205 A12 1.77830 0.00011 -0.00621 0.00382 -0.00239 1.77591 A13 1.99343 0.00090 -0.00644 0.00268 -0.00376 1.98967 A14 1.79303 -0.00045 0.00685 -0.00291 0.00395 1.79698 A15 1.99378 -0.00015 0.00226 -0.00355 -0.00129 1.99250 A16 1.83185 -0.00011 0.00265 0.00142 0.00410 1.83595 A17 1.97266 -0.00082 0.00564 -0.00466 0.00097 1.97363 A18 1.85517 0.00068 -0.01153 0.00848 -0.00304 1.85212 A19 1.86238 -0.00010 0.01003 -0.00289 0.00716 1.86953 A20 2.05671 -0.00042 -0.00397 -0.00129 -0.00529 2.05142 A21 1.88319 0.00024 -0.00264 0.00148 -0.00123 1.88196 A22 1.89944 0.00015 0.00162 0.00014 0.00177 1.90121 A23 1.83730 0.00001 0.00056 0.00056 0.00113 1.83843 A24 1.91220 0.00015 -0.00471 0.00208 -0.00268 1.90952 A25 1.94951 -0.00029 0.00248 -0.00107 0.00142 1.95092 A26 1.96087 -0.00036 -0.00267 -0.00132 -0.00399 1.95688 A27 1.93278 -0.00023 -0.00202 0.00042 -0.00161 1.93117 A28 1.88373 0.00017 0.00308 -0.00094 0.00214 1.88587 A29 1.86981 0.00027 0.00002 0.00040 0.00043 1.87023 A30 1.86255 0.00052 -0.00080 0.00272 0.00191 1.86445 A31 1.92189 -0.00028 -0.00100 -0.00178 -0.00279 1.91910 A32 1.94413 0.00049 -0.00514 0.00337 -0.00176 1.94236 A33 1.95010 -0.00059 0.00555 -0.00302 0.00253 1.95263 A34 1.87908 -0.00011 0.00187 -0.00059 0.00127 1.88036 A35 1.88895 0.00036 0.00033 0.00080 0.00113 1.89008 A36 1.87717 0.00016 -0.00159 0.00130 -0.00028 1.87688 D1 3.12805 -0.00008 0.05310 -0.00649 0.04660 -3.10853 D2 -0.96025 -0.00001 0.05237 -0.00885 0.04352 -0.91674 D3 0.95835 0.00012 0.04614 -0.00398 0.04216 1.00051 D4 -1.04992 -0.00010 0.05664 -0.00688 0.04975 -1.00017 D5 1.14496 -0.00003 0.05591 -0.00924 0.04667 1.19163 D6 3.06357 0.00010 0.04969 -0.00437 0.04532 3.10888 D7 1.04283 -0.00012 0.05260 -0.00678 0.04582 1.08865 D8 -3.04548 -0.00004 0.05188 -0.00915 0.04274 -3.00274 D9 -1.12687 0.00009 0.04565 -0.00427 0.04139 -1.08549 D10 -2.72051 -0.00017 0.06623 0.00014 0.06637 -2.65414 D11 -0.74717 -0.00017 0.07059 0.00128 0.07186 -0.67531 D12 1.25393 0.00030 0.06203 0.00799 0.07003 1.32395 D13 1.42353 -0.00007 0.06895 0.00178 0.07074 1.49427 D14 -2.88632 -0.00007 0.07331 0.00292 0.07623 -2.81009 D15 -0.88522 0.00040 0.06476 0.00964 0.07439 -0.81082 D16 -0.54799 -0.00025 0.07083 -0.00082 0.07000 -0.47798 D17 1.42535 -0.00025 0.07519 0.00032 0.07550 1.50084 D18 -2.85674 0.00022 0.06663 0.00703 0.07366 -2.78308 D19 2.80622 0.00010 0.04353 -0.00013 0.04341 2.84962 D20 -1.33619 -0.00007 0.05114 -0.00321 0.04792 -1.28827 D21 0.83925 0.00003 0.03933 -0.00008 0.03926 0.87852 D22 0.85610 0.00028 0.03679 0.00125 0.03805 0.89414 D23 2.99687 0.00011 0.04439 -0.00183 0.04256 3.03944 D24 -1.11087 0.00021 0.03259 0.00131 0.03390 -1.07696 D25 -1.15816 -0.00006 0.04616 -0.00741 0.03875 -1.11941 D26 0.98262 -0.00023 0.05377 -0.01049 0.04326 1.02588 D27 -3.12512 -0.00013 0.04196 -0.00736 0.03460 -3.09052 D28 -3.04170 0.00023 0.00158 0.02199 0.02356 -3.01813 D29 -0.95822 0.00022 -0.00005 0.02225 0.02220 -0.93602 D30 1.14175 0.00036 -0.00180 0.02416 0.02236 1.16411 D31 0.92285 -0.00012 0.00319 0.02625 0.02943 0.95228 D32 3.00632 -0.00013 0.00156 0.02651 0.02807 3.03439 D33 -1.17689 0.00001 -0.00019 0.02843 0.02823 -1.14866 D34 -1.07742 0.00002 0.00398 0.02185 0.02583 -1.05159 D35 1.00605 0.00001 0.00235 0.02211 0.02447 1.03052 D36 3.10603 0.00015 0.00060 0.02403 0.02463 3.13066 D37 -1.76245 0.00090 0.02262 0.01133 0.03397 -1.72848 D38 0.35735 0.00066 0.02650 0.00839 0.03489 0.39225 D39 2.43821 0.00091 0.02231 0.01125 0.03358 2.47178 D40 0.35940 0.00059 0.03456 0.00663 0.04120 0.40059 D41 2.47920 0.00034 0.03844 0.00369 0.04213 2.52133 D42 -1.72313 0.00060 0.03425 0.00655 0.04081 -1.68232 D43 2.35975 0.00077 0.03358 0.00849 0.04206 2.40181 D44 -1.80363 0.00052 0.03746 0.00555 0.04299 -1.76064 D45 0.27722 0.00078 0.03327 0.00841 0.04167 0.31889 Item Value Threshold Converged? Maximum Force 0.002221 0.000450 NO RMS Force 0.000472 0.000300 NO Maximum Displacement 0.201978 0.001800 NO RMS Displacement 0.060149 0.001200 NO Predicted change in Energy=-1.238637D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000064 -0.289353 -0.070666 2 6 0 -0.007213 0.120160 1.395647 3 6 0 1.386833 0.086650 2.066880 4 6 0 1.345312 -0.177561 3.591078 5 1 0 2.357071 -0.477379 3.894784 6 6 0 0.865991 0.982452 4.508995 7 1 0 1.707891 1.518605 4.959333 8 1 0 0.253324 1.706776 3.969796 9 1 0 0.251867 0.596656 5.330441 10 1 0 0.716492 -1.062134 3.762137 11 1 0 1.849939 -0.813445 1.630158 12 6 0 2.297525 1.263333 1.684155 13 1 0 3.301803 1.107405 2.093359 14 1 0 2.391057 1.356581 0.596466 15 1 0 1.917185 2.210957 2.063314 16 35 0 -0.885597 1.938009 1.493318 17 1 0 -0.709875 -0.496763 1.958407 18 1 0 -0.999951 -0.217296 -0.506677 19 1 0 0.674061 0.338572 -0.661332 20 1 0 0.338499 -1.330640 -0.154367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522441 0.000000 3 C 2.575649 1.547593 0.000000 4 C 3.902679 2.595743 1.547485 0.000000 5 H 4.616950 3.491787 2.144929 1.098082 0.000000 6 C 4.831235 3.346486 2.652859 1.554976 2.175243 7 H 5.611302 4.194888 3.243432 2.209200 2.353434 8 H 4.513764 3.035041 2.744219 2.210563 3.033465 9 H 5.479091 3.971999 3.492718 2.195544 2.765239 10 H 3.975050 2.742598 2.154752 1.098702 1.746721 11 H 2.567097 2.091800 1.102435 2.122311 2.344920 12 C 3.281638 2.588803 1.536367 2.572789 2.814339 13 H 4.187632 3.522931 2.170196 2.778877 2.578602 14 H 2.978526 2.814094 2.187078 3.523475 3.774051 15 H 3.805426 2.918993 2.189513 2.892425 3.282519 16 Br 2.862054 2.021304 2.986711 3.721987 4.702768 17 H 2.159627 1.091342 2.179065 2.644106 3.627132 18 H 1.093194 2.172151 3.523112 4.721592 5.541669 19 H 1.094358 2.177843 2.831017 4.335893 4.925088 20 H 1.098139 2.151019 2.835781 4.046186 4.604162 6 7 8 9 10 6 C 0.000000 7 H 1.095016 0.000000 8 H 1.091211 1.769282 0.000000 9 H 1.095792 1.762872 1.756053 0.000000 10 H 2.181853 3.012701 2.815051 2.329601 0.000000 11 H 3.532860 4.067190 3.791384 4.270165 2.427320 12 C 3.179294 3.337607 3.098315 4.233743 3.496495 13 H 3.432796 3.305063 3.629530 4.476792 3.765043 14 H 4.215884 4.419001 4.008976 5.250156 4.321553 15 H 2.931824 2.984976 2.580176 4.006666 3.878246 16 Br 3.616000 4.349176 2.735608 4.220967 4.088409 17 H 3.343191 4.348891 3.135126 3.673026 2.368039 18 H 5.484350 6.342162 5.031059 6.025073 4.677895 19 H 5.213799 5.835508 4.847303 6.012171 4.640136 20 H 5.232169 6.011934 5.122682 5.814215 3.943853 11 12 13 14 15 11 H 0.000000 12 C 2.125148 0.000000 13 H 2.451964 1.095599 0.000000 14 H 2.463805 1.095678 1.769813 0.000000 15 H 3.056003 1.089225 1.770847 1.762429 0.000000 16 Br 3.882316 3.259428 4.310947 3.446572 2.873148 17 H 2.600131 3.495370 4.322630 3.860770 3.774149 18 H 3.611555 4.226743 5.198087 3.897813 4.583770 19 H 2.821482 2.998688 3.883872 2.359337 3.531980 20 H 2.395093 3.734520 4.447191 3.463798 4.466908 16 17 18 19 20 16 Br 0.000000 17 H 2.485015 0.000000 18 H 2.942515 2.497776 0.000000 19 H 3.103747 3.078327 1.770656 0.000000 20 H 3.859707 2.501651 1.776262 1.776481 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107484 2.031956 -0.524474 2 6 0 -0.229898 0.793255 -0.639752 3 6 0 1.159127 0.939871 0.026698 4 6 0 2.260887 0.063006 -0.615130 5 1 0 3.227516 0.462123 -0.280290 6 6 0 2.220184 -1.465165 -0.330548 7 1 0 2.919019 -1.749399 0.463114 8 1 0 1.223818 -1.802758 -0.040674 9 1 0 2.499391 -2.032452 -1.225527 10 1 0 2.236519 0.233052 -1.700319 11 1 0 1.440131 1.978509 -0.213366 12 6 0 1.133689 0.848441 1.560131 13 1 0 2.123720 1.085093 1.965312 14 1 0 0.418782 1.559280 1.989230 15 1 0 0.852964 -0.146642 1.902791 16 35 0 -1.299215 -0.754753 0.099099 17 1 0 -0.115785 0.505217 -1.686193 18 1 0 -2.087286 1.866747 -0.980287 19 1 0 -1.262939 2.320143 0.519749 20 1 0 -0.622340 2.869260 -1.043576 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0636192 1.2301242 0.9630909 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 539.4537412730 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 7.34D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/154432/Gau-2945610.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999896 -0.011690 0.007022 0.004695 Ang= -1.65 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.18562551 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016071 -0.000481360 -0.000798423 2 6 0.001114060 0.001640695 0.000978373 3 6 0.000157153 0.001053152 -0.000365973 4 6 -0.001541189 0.002867509 0.002631645 5 1 -0.000409553 -0.000258105 0.000215301 6 6 0.000559608 -0.003457747 -0.001727582 7 1 0.000205738 0.000718609 -0.001312819 8 1 -0.000630326 -0.000030414 -0.000482191 9 1 0.001374767 -0.000428209 0.000503154 10 1 -0.000465168 0.000480439 -0.000567504 11 1 -0.000673988 -0.000770408 0.000435593 12 6 0.000608421 -0.002227084 -0.001051213 13 1 0.000241905 -0.000223086 -0.000118567 14 1 0.000254080 0.000253487 0.000174930 15 1 -0.001235696 0.001982644 0.001312116 16 35 0.000318744 -0.000560852 0.000180846 17 1 0.000079538 -0.000513632 -0.000039749 18 1 0.000011146 -0.000094837 0.000134324 19 1 -0.000114174 0.000050491 0.000095634 20 1 0.000161005 -0.000001293 -0.000197895 ------------------------------------------------------------------- Cartesian Forces: Max 0.003457747 RMS 0.001017067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004632983 RMS 0.000678776 Search for a local minimum. Step number 11 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -1.52D-04 DEPred=-1.24D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 1.7015D+00 9.4887D-01 Trust test= 1.23D+00 RLast= 3.16D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 0 0 1 1 0 1 0 Eigenvalues --- 0.00121 0.00279 0.00399 0.00809 0.01856 Eigenvalues --- 0.03310 0.04211 0.04822 0.04989 0.05270 Eigenvalues --- 0.05303 0.05526 0.05583 0.05764 0.06075 Eigenvalues --- 0.06400 0.09306 0.09521 0.10180 0.10740 Eigenvalues --- 0.13664 0.13909 0.14867 0.15981 0.15998 Eigenvalues --- 0.16002 0.16008 0.16033 0.16076 0.16097 Eigenvalues --- 0.16587 0.18448 0.18838 0.20893 0.23070 Eigenvalues --- 0.27551 0.28037 0.29138 0.30288 0.33182 Eigenvalues --- 0.33371 0.33839 0.33844 0.34021 0.34069 Eigenvalues --- 0.34246 0.34432 0.34462 0.34596 0.34779 Eigenvalues --- 0.34811 0.36947 0.40950 0.92736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-2.40899463D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.56933 -0.00507 -0.78532 0.22106 Iteration 1 RMS(Cart)= 0.04762976 RMS(Int)= 0.00115786 Iteration 2 RMS(Cart)= 0.00135288 RMS(Int)= 0.00001157 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00001154 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87700 0.00088 -0.00183 0.00092 -0.00091 2.87609 R2 2.06584 -0.00007 -0.00019 -0.00008 -0.00027 2.06556 R3 2.06804 -0.00009 0.00084 -0.00011 0.00073 2.06877 R4 2.07518 0.00007 0.00005 0.00005 0.00010 2.07528 R5 2.92453 -0.00155 0.00860 -0.00325 0.00535 2.92988 R6 3.81971 -0.00063 0.00572 -0.00335 0.00237 3.82208 R7 2.06234 0.00022 -0.00074 0.00025 -0.00049 2.06185 R8 2.92432 -0.00069 -0.00161 -0.00223 -0.00384 2.92048 R9 2.08330 0.00017 -0.00088 0.00018 -0.00070 2.08260 R10 2.90331 -0.00032 0.00073 -0.00020 0.00053 2.90384 R11 2.07507 -0.00025 0.00019 -0.00028 -0.00009 2.07498 R12 2.93848 -0.00463 0.00793 -0.00186 0.00607 2.94455 R13 2.07625 -0.00021 0.00046 -0.00023 0.00023 2.07647 R14 2.06928 -0.00003 -0.00021 0.00007 -0.00014 2.06914 R15 2.06209 0.00057 -0.00006 0.00093 0.00087 2.06296 R16 2.07075 -0.00024 0.00061 -0.00034 0.00027 2.07101 R17 2.07038 0.00021 -0.00013 0.00036 0.00024 2.07062 R18 2.07053 -0.00013 0.00053 -0.00018 0.00035 2.07088 R19 2.05834 0.00261 0.00071 0.00009 0.00080 2.05913 A1 1.94133 -0.00014 0.00392 0.00013 0.00406 1.94539 A2 1.94808 -0.00015 -0.00134 -0.00110 -0.00245 1.94563 A3 1.90701 0.00031 -0.00209 0.00056 -0.00153 1.90548 A4 1.88634 0.00010 0.00093 0.00042 0.00136 1.88770 A5 1.89030 -0.00004 -0.00034 0.00030 -0.00004 1.89025 A6 1.88917 -0.00008 -0.00115 -0.00029 -0.00145 1.88772 A7 1.99071 0.00014 -0.00660 0.00034 -0.00624 1.98447 A8 1.86554 0.00015 -0.00073 0.00216 0.00145 1.86699 A9 1.92583 -0.00010 0.00279 -0.00103 0.00179 1.92761 A10 1.97139 -0.00011 0.00467 -0.00125 0.00340 1.97479 A11 1.92205 -0.00019 0.00477 -0.00108 0.00369 1.92574 A12 1.77591 0.00011 -0.00469 0.00096 -0.00375 1.77216 A13 1.98967 0.00051 -0.00277 -0.00167 -0.00444 1.98522 A14 1.79698 -0.00045 0.00398 -0.00028 0.00370 1.80068 A15 1.99250 0.00036 0.00085 0.00064 0.00148 1.99398 A16 1.83595 0.00003 0.00346 0.00022 0.00369 1.83964 A17 1.97363 -0.00099 0.00206 -0.00295 -0.00088 1.97276 A18 1.85212 0.00059 -0.00767 0.00501 -0.00267 1.84946 A19 1.86953 -0.00017 0.00676 -0.00023 0.00654 1.87607 A20 2.05142 -0.00086 -0.00321 -0.00394 -0.00718 2.04424 A21 1.88196 0.00060 -0.00204 0.00215 0.00005 1.88201 A22 1.90121 0.00037 0.00166 0.00026 0.00194 1.90316 A23 1.83843 -0.00002 0.00094 0.00072 0.00167 1.84010 A24 1.90952 0.00015 -0.00346 0.00147 -0.00203 1.90749 A25 1.95092 -0.00042 0.00201 -0.00125 0.00077 1.95169 A26 1.95688 -0.00034 -0.00289 -0.00113 -0.00402 1.95286 A27 1.93117 -0.00025 -0.00087 -0.00039 -0.00126 1.92992 A28 1.88587 0.00008 0.00157 -0.00101 0.00056 1.88643 A29 1.87023 0.00036 -0.00030 0.00107 0.00077 1.87100 A30 1.86445 0.00066 0.00056 0.00298 0.00354 1.86799 A31 1.91910 -0.00010 -0.00165 -0.00080 -0.00245 1.91665 A32 1.94236 0.00073 -0.00219 0.00231 0.00011 1.94248 A33 1.95263 -0.00087 0.00290 -0.00199 0.00091 1.95354 A34 1.88036 -0.00026 0.00158 -0.00039 0.00118 1.88154 A35 1.89008 0.00036 0.00044 0.00046 0.00090 1.89098 A36 1.87688 0.00016 -0.00104 0.00046 -0.00057 1.87631 D1 -3.10853 -0.00014 0.04430 -0.00534 0.03895 -3.06959 D2 -0.91674 -0.00007 0.04521 -0.00507 0.04014 -0.87659 D3 1.00051 0.00009 0.04069 -0.00335 0.03734 1.03785 D4 -1.00017 -0.00021 0.04729 -0.00547 0.04180 -0.95836 D5 1.19163 -0.00014 0.04820 -0.00520 0.04300 1.23463 D6 3.10888 0.00002 0.04367 -0.00348 0.04019 -3.13411 D7 1.08865 -0.00020 0.04363 -0.00616 0.03747 1.12612 D8 -3.00274 -0.00013 0.04454 -0.00589 0.03866 -2.96407 D9 -1.08549 0.00003 0.04002 -0.00416 0.03586 -1.04963 D10 -2.65414 -0.00022 0.04804 -0.00343 0.04461 -2.60953 D11 -0.67531 -0.00022 0.05323 -0.00408 0.04915 -0.62616 D12 1.32395 0.00038 0.04689 0.00199 0.04888 1.37283 D13 1.49427 -0.00045 0.05043 -0.00561 0.04484 1.53911 D14 -2.81009 -0.00045 0.05562 -0.00625 0.04938 -2.76071 D15 -0.81082 0.00015 0.04928 -0.00018 0.04911 -0.76171 D16 -0.47798 -0.00041 0.05061 -0.00540 0.04520 -0.43278 D17 1.50084 -0.00040 0.05580 -0.00605 0.04974 1.55058 D18 -2.78308 0.00020 0.04946 0.00002 0.04947 -2.73360 D19 2.84962 0.00007 0.04343 -0.00625 0.03719 2.88681 D20 -1.28827 -0.00018 0.04893 -0.00886 0.04005 -1.24822 D21 0.87852 -0.00011 0.04006 -0.00798 0.03209 0.91060 D22 0.89414 0.00034 0.03795 -0.00525 0.03271 0.92686 D23 3.03944 0.00009 0.04344 -0.00786 0.03557 3.07501 D24 -1.07696 0.00017 0.03458 -0.00698 0.02761 -1.04935 D25 -1.11941 0.00012 0.04402 -0.00989 0.03413 -1.08528 D26 1.02588 -0.00014 0.04951 -0.01251 0.03700 1.06288 D27 -3.09052 -0.00006 0.04065 -0.01162 0.02903 -3.06148 D28 -3.01813 0.00005 0.02410 0.00448 0.02858 -2.98956 D29 -0.93602 0.00012 0.02360 0.00494 0.02854 -0.90748 D30 1.16411 0.00023 0.02275 0.00576 0.02850 1.19262 D31 0.95228 -0.00007 0.02528 0.00926 0.03454 0.98682 D32 3.03439 0.00000 0.02478 0.00972 0.03450 3.06889 D33 -1.14866 0.00011 0.02393 0.01054 0.03447 -1.11419 D34 -1.05159 0.00005 0.02466 0.00750 0.03216 -1.01943 D35 1.03052 0.00012 0.02416 0.00795 0.03212 1.06264 D36 3.13066 0.00023 0.02331 0.00877 0.03209 -3.12044 D37 -1.72848 0.00115 0.02802 0.01824 0.04627 -1.68221 D38 0.39225 0.00070 0.02944 0.01521 0.04467 0.43692 D39 2.47178 0.00114 0.02766 0.01797 0.04565 2.51743 D40 0.40059 0.00060 0.03614 0.01527 0.05141 0.45200 D41 2.52133 0.00016 0.03756 0.01224 0.04980 2.57113 D42 -1.68232 0.00059 0.03578 0.01500 0.05078 -1.63154 D43 2.40181 0.00086 0.03631 0.01706 0.05335 2.45516 D44 -1.76064 0.00041 0.03773 0.01403 0.05175 -1.70889 D45 0.31889 0.00085 0.03595 0.01679 0.05273 0.37162 Item Value Threshold Converged? Maximum Force 0.004633 0.000450 NO RMS Force 0.000679 0.000300 NO Maximum Displacement 0.158369 0.001800 NO RMS Displacement 0.047746 0.001200 NO Predicted change in Energy=-1.244211D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011240 -0.307475 -0.052399 2 6 0 -0.003434 0.146441 1.400274 3 6 0 1.398399 0.098034 2.060828 4 6 0 1.361051 -0.182289 3.580186 5 1 0 2.378357 -0.455137 3.890538 6 6 0 0.838012 0.960812 4.500894 7 1 0 1.657992 1.552265 4.921268 8 1 0 0.169519 1.639335 3.967536 9 1 0 0.271169 0.548077 5.343158 10 1 0 0.754486 -1.084283 3.741115 11 1 0 1.857979 -0.796138 1.609398 12 6 0 2.312149 1.276261 1.689178 13 1 0 3.325202 1.093468 2.064575 14 1 0 2.375349 1.403567 0.602574 15 1 0 1.955216 2.216265 2.109085 16 35 0 -0.841883 1.986394 1.448349 17 1 0 -0.718378 -0.434507 1.984927 18 1 0 -1.000358 -0.190509 -0.502645 19 1 0 0.706477 0.260007 -0.653494 20 1 0 0.266084 -1.369002 -0.100121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521959 0.000000 3 C 2.572401 1.550423 0.000000 4 C 3.885168 2.592663 1.545453 0.000000 5 H 4.612887 3.498033 2.148058 1.098032 0.000000 6 C 4.802318 3.314375 2.648083 1.558189 2.179474 7 H 5.566177 4.139333 3.219362 2.212544 2.368753 8 H 4.470192 2.974807 2.742497 2.210905 3.044948 9 H 5.470261 3.972789 3.499554 2.197577 2.748960 10 H 3.947216 2.751120 2.153105 1.098823 1.747886 11 H 2.548399 2.096913 1.102065 2.123147 2.364461 12 C 3.307484 2.592661 1.536647 2.570577 2.801447 13 H 4.192382 3.523915 2.168749 2.789717 2.574652 14 H 3.008731 2.806297 2.187545 3.522771 3.776969 15 H 3.861117 2.936478 2.190725 2.875801 3.238674 16 Br 2.864271 2.022557 2.993309 3.755108 4.721791 17 H 2.160296 1.091084 2.184058 2.632963 3.636144 18 H 1.093050 2.174510 3.522597 4.716549 5.548495 19 H 1.094746 2.175968 2.805804 4.306756 4.894368 20 H 1.098193 2.149510 2.846759 4.018944 4.606757 6 7 8 9 10 6 C 0.000000 7 H 1.094942 0.000000 8 H 1.091672 1.769955 0.000000 9 H 1.095933 1.763424 1.758839 0.000000 10 H 2.183267 3.026627 2.794915 2.337678 0.000000 11 H 3.533830 4.064908 3.787247 4.273856 2.417631 12 C 3.190350 3.309154 3.148587 4.248226 3.494127 13 H 3.484159 3.339278 3.725261 4.513721 3.763238 14 H 4.213827 4.380391 4.030415 5.256670 4.320536 15 H 2.923193 2.904756 2.641099 4.009750 3.872840 16 Br 3.632065 4.301047 2.736729 4.298509 4.151413 17 H 3.270987 4.268079 3.003318 3.636261 2.382380 18 H 5.453490 6.286725 4.969855 6.027911 4.678441 19 H 5.203475 5.801145 4.852297 6.019329 4.595869 20 H 5.188881 5.973739 5.060163 5.771006 3.882615 11 12 13 14 15 11 H 0.000000 12 C 2.123081 0.000000 13 H 2.435270 1.095724 0.000000 14 H 2.473877 1.095860 1.770827 0.000000 15 H 3.055113 1.089647 1.771868 1.762546 0.000000 16 Br 3.880423 3.241946 4.306002 3.377219 2.883258 17 H 2.628577 3.492606 4.323378 3.854941 3.766977 18 H 3.605219 4.234172 5.191309 3.893326 4.620511 19 H 2.749924 3.016467 3.865266 2.381296 3.608066 20 H 2.405152 3.792808 4.484180 3.553860 4.537390 16 17 18 19 20 16 Br 0.000000 17 H 2.482727 0.000000 18 H 2.927525 2.515366 0.000000 19 H 3.129789 3.077959 1.771724 0.000000 20 H 3.857984 2.487947 1.776161 1.775905 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.060659 2.042653 -0.551496 2 6 0 -0.204908 0.786832 -0.634935 3 6 0 1.172535 0.923746 0.063431 4 6 0 2.286034 0.069552 -0.583792 5 1 0 3.247376 0.432204 -0.196520 6 6 0 2.205965 -1.473392 -0.381644 7 1 0 2.831587 -1.807641 0.452485 8 1 0 1.183630 -1.806690 -0.193250 9 1 0 2.554388 -1.997958 -1.278585 10 1 0 2.300498 0.294503 -1.659245 11 1 0 1.452777 1.970563 -0.137033 12 6 0 1.121102 0.785431 1.592976 13 1 0 2.094890 1.045995 2.022459 14 1 0 0.372391 1.456835 2.028358 15 1 0 0.870529 -0.229098 1.901642 16 35 0 -1.318383 -0.735847 0.094697 17 1 0 -0.074363 0.483000 -1.674698 18 1 0 -2.048861 1.883131 -0.990550 19 1 0 -1.196305 2.367080 0.485237 20 1 0 -0.565554 2.853771 -1.101938 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0735055 1.2167369 0.9638835 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 539.1282582757 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 7.33D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/154432/Gau-2945610.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999946 -0.007319 0.004118 0.006159 Ang= -1.19 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.18579760 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108331 -0.000569178 -0.001033041 2 6 0.001634839 0.001766444 0.000970599 3 6 -0.000219041 0.001500370 -0.000777556 4 6 -0.002741842 0.004107810 0.004118175 5 1 -0.000348193 -0.000237307 0.000161504 6 6 0.001205418 -0.005020455 -0.002649802 7 1 0.000175731 0.000765100 -0.001446655 8 1 -0.000490763 -0.000001719 -0.000295185 9 1 0.001504529 -0.000323232 0.000427790 10 1 -0.000470903 0.000538762 -0.000447542 11 1 -0.000792575 -0.000942039 0.000407541 12 6 0.000296245 -0.002045691 -0.001196007 13 1 0.000179597 -0.000063975 -0.000113045 14 1 0.000303723 0.000228681 0.000266689 15 1 -0.001150246 0.001703737 0.001267936 16 35 0.000776476 -0.000714466 0.000278765 17 1 0.000126990 -0.000696525 0.000007008 18 1 -0.000064463 -0.000153059 0.000234197 19 1 -0.000302822 0.000121069 0.000040671 20 1 0.000268969 0.000035674 -0.000222043 ------------------------------------------------------------------- Cartesian Forces: Max 0.005020455 RMS 0.001342045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006506170 RMS 0.000850052 Search for a local minimum. Step number 12 out of a maximum of 110 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 10 11 12 DE= -1.72D-04 DEPred=-1.24D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 1.7015D+00 8.3123D-01 Trust test= 1.38D+00 RLast= 2.77D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 0 0 1 1 0 1 0 Eigenvalues --- 0.00132 0.00278 0.00394 0.00811 0.01464 Eigenvalues --- 0.03314 0.04225 0.04822 0.04994 0.05296 Eigenvalues --- 0.05302 0.05517 0.05594 0.05774 0.06040 Eigenvalues --- 0.06405 0.09304 0.09551 0.10166 0.10693 Eigenvalues --- 0.13650 0.13923 0.14849 0.15997 0.16001 Eigenvalues --- 0.16006 0.16015 0.16029 0.16092 0.16155 Eigenvalues --- 0.16575 0.18653 0.18701 0.20633 0.23471 Eigenvalues --- 0.27576 0.28018 0.30001 0.30553 0.33185 Eigenvalues --- 0.33255 0.33839 0.33847 0.34028 0.34077 Eigenvalues --- 0.34276 0.34431 0.34464 0.34600 0.34783 Eigenvalues --- 0.34814 0.36678 0.39194 0.97997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 RFO step: Lambda=-3.28042856D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.85323 -2.00000 1.42657 0.12249 -0.40229 Iteration 1 RMS(Cart)= 0.03500838 RMS(Int)= 0.00094304 Iteration 2 RMS(Cart)= 0.00101112 RMS(Int)= 0.00000817 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87609 0.00110 -0.00072 0.00086 0.00014 2.87622 R2 2.06556 -0.00005 0.00005 -0.00038 -0.00033 2.06524 R3 2.06877 -0.00016 -0.00006 0.00079 0.00073 2.06950 R4 2.07528 0.00004 -0.00001 0.00007 0.00006 2.07535 R5 2.92988 -0.00242 0.00222 -0.00019 0.00203 2.93191 R6 3.82208 -0.00096 0.00065 -0.00139 -0.00075 3.82133 R7 2.06185 0.00029 -0.00011 -0.00027 -0.00038 2.06147 R8 2.92048 -0.00007 -0.00086 -0.00075 -0.00160 2.91888 R9 2.08260 0.00027 -0.00046 -0.00012 -0.00059 2.08202 R10 2.90384 -0.00042 0.00153 -0.00164 -0.00010 2.90374 R11 2.07498 -0.00022 -0.00002 -0.00029 -0.00032 2.07466 R12 2.94455 -0.00651 0.00103 0.00167 0.00270 2.94725 R13 2.07647 -0.00025 0.00001 -0.00005 -0.00004 2.07643 R14 2.06914 -0.00001 0.00013 -0.00019 -0.00006 2.06908 R15 2.06296 0.00044 0.00025 0.00039 0.00064 2.06360 R16 2.07101 -0.00033 0.00002 -0.00003 -0.00001 2.07100 R17 2.07062 0.00014 0.00029 -0.00020 0.00009 2.07071 R18 2.07088 -0.00022 0.00017 0.00012 0.00028 2.07116 R19 2.05913 0.00233 -0.00211 0.00460 0.00249 2.06163 A1 1.94539 -0.00030 0.00087 0.00248 0.00335 1.94874 A2 1.94563 -0.00004 -0.00099 -0.00094 -0.00193 1.94370 A3 1.90548 0.00035 -0.00038 -0.00079 -0.00117 1.90431 A4 1.88770 0.00009 0.00033 0.00079 0.00112 1.88882 A5 1.89025 -0.00000 0.00018 -0.00017 0.00002 1.89027 A6 1.88772 -0.00010 -0.00000 -0.00147 -0.00148 1.88624 A7 1.98447 0.00068 0.00045 -0.00674 -0.00630 1.97817 A8 1.86699 0.00021 0.00179 -0.00080 0.00097 1.86796 A9 1.92761 -0.00026 -0.00132 0.00439 0.00307 1.93068 A10 1.97479 -0.00066 0.00008 0.00038 0.00046 1.97525 A11 1.92574 -0.00039 0.00079 0.00208 0.00287 1.92862 A12 1.77216 0.00038 -0.00207 0.00175 -0.00031 1.77185 A13 1.98522 0.00072 -0.00354 0.00090 -0.00263 1.98260 A14 1.80068 -0.00049 0.00205 -0.00097 0.00110 1.80178 A15 1.99398 0.00005 0.00301 -0.00445 -0.00144 1.99255 A16 1.83964 -0.00006 -0.00061 0.00460 0.00401 1.84365 A17 1.97276 -0.00092 0.00088 -0.00143 -0.00055 1.97221 A18 1.84946 0.00075 -0.00198 0.00253 0.00054 1.85000 A19 1.87607 -0.00040 0.00226 0.00296 0.00521 1.88128 A20 2.04424 -0.00037 -0.00272 -0.00215 -0.00489 2.03935 A21 1.88201 0.00058 0.00070 0.00041 0.00108 1.88309 A22 1.90316 0.00018 0.00023 -0.00092 -0.00067 1.90248 A23 1.84010 0.00006 0.00028 0.00189 0.00216 1.84225 A24 1.90749 -0.00001 -0.00038 -0.00169 -0.00209 1.90540 A25 1.95169 -0.00058 -0.00022 -0.00122 -0.00144 1.95024 A26 1.95286 -0.00009 -0.00024 -0.00269 -0.00294 1.94992 A27 1.92992 -0.00026 -0.00071 -0.00117 -0.00188 1.92804 A28 1.88643 -0.00004 -0.00008 -0.00032 -0.00040 1.88602 A29 1.87100 0.00043 0.00064 0.00120 0.00184 1.87284 A30 1.86799 0.00063 0.00070 0.00462 0.00532 1.87331 A31 1.91665 0.00008 0.00044 -0.00205 -0.00161 1.91504 A32 1.94248 0.00075 -0.00054 0.00131 0.00077 1.94325 A33 1.95354 -0.00098 0.00060 -0.00164 -0.00104 1.95250 A34 1.88154 -0.00032 0.00016 0.00174 0.00189 1.88343 A35 1.89098 0.00031 -0.00012 0.00101 0.00088 1.89186 A36 1.87631 0.00017 -0.00056 -0.00019 -0.00074 1.87556 D1 -3.06959 -0.00011 0.00263 0.02407 0.02671 -3.04288 D2 -0.87659 -0.00033 0.00441 0.01930 0.02371 -0.85289 D3 1.03785 0.00009 0.00231 0.02294 0.02524 1.06310 D4 -0.95836 -0.00023 0.00297 0.02616 0.02913 -0.92923 D5 1.23463 -0.00045 0.00475 0.02139 0.02613 1.26076 D6 -3.13411 -0.00003 0.00265 0.02502 0.02767 -3.10644 D7 1.12612 -0.00015 0.00210 0.02324 0.02535 1.15147 D8 -2.96407 -0.00037 0.00388 0.01847 0.02235 -2.94172 D9 -1.04963 0.00005 0.00178 0.02211 0.02389 -1.02574 D10 -2.60953 -0.00024 0.00051 0.02322 0.02374 -2.58579 D11 -0.62616 -0.00028 -0.00055 0.02849 0.02794 -0.59822 D12 1.37283 0.00034 -0.00029 0.02886 0.02858 1.40141 D13 1.53911 -0.00053 -0.00228 0.02927 0.02699 1.56610 D14 -2.76071 -0.00057 -0.00334 0.03455 0.03119 -2.72952 D15 -0.76171 0.00005 -0.00308 0.03491 0.03183 -0.72988 D16 -0.43278 -0.00037 -0.00030 0.02560 0.02532 -0.40747 D17 1.55058 -0.00041 -0.00135 0.03087 0.02951 1.58010 D18 -2.73360 0.00021 -0.00110 0.03124 0.03015 -2.70345 D19 2.88681 0.00008 -0.00284 0.02685 0.02402 2.91084 D20 -1.24822 -0.00028 -0.00262 0.02652 0.02390 -1.22432 D21 0.91060 -0.00008 -0.00458 0.02304 0.01846 0.92906 D22 0.92686 0.00036 -0.00326 0.02487 0.02162 0.94847 D23 3.07501 0.00000 -0.00305 0.02454 0.02150 3.09651 D24 -1.04935 0.00020 -0.00500 0.02105 0.01605 -1.03330 D25 -1.08528 -0.00004 -0.00096 0.01979 0.01883 -1.06644 D26 1.06288 -0.00040 -0.00074 0.01947 0.01871 1.08159 D27 -3.06148 -0.00020 -0.00270 0.01598 0.01327 -3.04822 D28 -2.98956 0.00005 -0.01055 0.02140 0.01085 -2.97871 D29 -0.90748 0.00017 -0.01042 0.02305 0.01264 -0.89485 D30 1.19262 0.00024 -0.01108 0.02259 0.01151 1.20413 D31 0.98682 -0.00015 -0.00921 0.02586 0.01665 1.00347 D32 3.06889 -0.00003 -0.00908 0.02752 0.01844 3.08733 D33 -1.11419 0.00004 -0.00974 0.02706 0.01731 -1.09688 D34 -1.01943 -0.00006 -0.00776 0.01954 0.01178 -1.00766 D35 1.06264 0.00006 -0.00763 0.02120 0.01357 1.07621 D36 -3.12044 0.00013 -0.00829 0.02073 0.01244 -3.10800 D37 -1.68221 0.00129 0.00932 0.05736 0.06668 -1.61553 D38 0.43692 0.00076 0.00889 0.05415 0.06305 0.49996 D39 2.51743 0.00131 0.00912 0.05744 0.06657 2.58400 D40 0.45200 0.00063 0.01054 0.05900 0.06954 0.52154 D41 2.57113 0.00009 0.01012 0.05579 0.06590 2.63703 D42 -1.63154 0.00065 0.01035 0.05907 0.06943 -1.56212 D43 2.45516 0.00079 0.01078 0.05983 0.07061 2.52577 D44 -1.70889 0.00026 0.01036 0.05662 0.06697 -1.64192 D45 0.37162 0.00081 0.01059 0.05991 0.07049 0.44211 Item Value Threshold Converged? Maximum Force 0.006506 0.000450 NO RMS Force 0.000850 0.000300 NO Maximum Displacement 0.139645 0.001800 NO RMS Displacement 0.035006 0.001200 NO Predicted change in Energy=-1.675043D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014959 -0.314711 -0.041898 2 6 0 -0.001476 0.163017 1.403154 3 6 0 1.403932 0.102243 2.057584 4 6 0 1.367616 -0.187117 3.574408 5 1 0 2.386693 -0.444856 3.891202 6 6 0 0.821187 0.947113 4.494920 7 1 0 1.625123 1.591760 4.864972 8 1 0 0.095622 1.575710 3.974435 9 1 0 0.316255 0.521146 5.369362 10 1 0 0.771618 -1.096971 3.730350 11 1 0 1.858716 -0.788879 1.596134 12 6 0 2.319054 1.281572 1.693102 13 1 0 3.335508 1.085750 2.052533 14 1 0 2.367600 1.428214 0.608031 15 1 0 1.971956 2.216864 2.134641 16 35 0 -0.808249 2.017182 1.421345 17 1 0 -0.724883 -0.395180 1.999074 18 1 0 -0.993413 -0.167906 -0.506069 19 1 0 0.732236 0.213374 -0.643682 20 1 0 0.222013 -1.386740 -0.068373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522032 0.000000 3 C 2.568059 1.551498 0.000000 4 C 3.873689 2.590628 1.544604 0.000000 5 H 4.610222 3.501892 2.151114 1.097864 0.000000 6 C 4.782683 3.294025 2.644617 1.559617 2.180106 7 H 5.513790 4.083053 3.185752 2.212752 2.382440 8 H 4.440367 2.935408 2.749018 2.210329 3.055916 9 H 5.485444 3.994999 3.510897 2.197467 2.721182 10 H 3.931983 2.757007 2.153156 1.098801 1.749169 11 H 2.533504 2.098491 1.101755 2.125292 2.380011 12 C 3.317523 2.592315 1.536591 2.569357 2.795850 13 H 4.192083 3.522583 2.167555 2.794439 2.573657 14 H 3.022711 2.800976 2.188164 3.522592 3.779943 15 H 3.885103 2.940713 2.190938 2.866580 3.215940 16 Br 2.864981 2.022162 2.994251 3.772135 4.729639 17 H 2.162415 1.090882 2.186940 2.627455 3.642049 18 H 1.092876 2.176828 3.520307 4.714352 5.553180 19 H 1.095133 2.174950 2.785744 4.284435 4.871927 20 H 1.098227 2.148740 2.851964 4.002668 4.609905 6 7 8 9 10 6 C 0.000000 7 H 1.094908 0.000000 8 H 1.092009 1.769941 0.000000 9 H 1.095926 1.764585 1.762557 0.000000 10 H 2.182957 3.040578 2.767629 2.347769 0.000000 11 H 3.534557 4.050594 3.788945 4.281659 2.414867 12 C 3.194629 3.261674 3.199164 4.254920 3.493194 13 H 3.508032 3.330357 3.798767 4.520622 3.762030 14 H 4.210791 4.324300 4.064028 5.263181 4.321179 15 H 2.916754 2.822368 2.704913 4.010016 3.868927 16 Br 3.639639 4.238025 2.744112 4.369150 4.186339 17 H 3.228208 4.205215 2.908554 3.644511 2.393604 18 H 5.435616 6.229064 4.929616 6.058936 4.682493 19 H 5.191485 5.748258 4.856774 6.035269 4.566258 20 H 5.160380 5.931111 5.013620 5.763495 3.849198 11 12 13 14 15 11 H 0.000000 12 C 2.123224 0.000000 13 H 2.429701 1.095771 0.000000 14 H 2.480083 1.096011 1.772206 0.000000 15 H 3.055700 1.090965 1.773538 1.763247 0.000000 16 Br 3.875208 3.224128 4.293796 3.330823 2.877187 17 H 2.644305 3.488649 4.322359 3.850094 3.756873 18 H 3.597152 4.231994 5.182437 3.883970 4.631834 19 H 2.700045 3.019868 3.848070 2.391033 3.642795 20 H 2.409734 3.823645 4.506140 3.603475 4.571819 16 17 18 19 20 16 Br 0.000000 17 H 2.481977 0.000000 18 H 2.919558 2.529724 0.000000 19 H 3.145021 3.078586 1.772618 0.000000 20 H 3.855824 2.480754 1.776061 1.775295 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.033828 2.048108 -0.563483 2 6 0 -0.190996 0.782647 -0.632942 3 6 0 1.177420 0.915246 0.086086 4 6 0 2.300514 0.076401 -0.562604 5 1 0 3.256966 0.415100 -0.143333 6 6 0 2.199697 -1.472571 -0.411183 7 1 0 2.747049 -1.830712 0.466862 8 1 0 1.162810 -1.803291 -0.321887 9 1 0 2.627328 -1.971984 -1.287980 10 1 0 2.339593 0.332794 -1.630358 11 1 0 1.453589 1.967312 -0.089277 12 6 0 1.105569 0.744911 1.611516 13 1 0 2.068602 1.014385 2.059475 14 1 0 0.337189 1.392300 2.049372 15 1 0 0.869177 -0.281686 1.895105 16 35 0 -1.327048 -0.725839 0.090244 17 1 0 -0.049673 0.471578 -1.668937 18 1 0 -2.028183 1.894303 -0.990074 19 1 0 -1.153734 2.391415 0.469512 20 1 0 -0.534280 2.844401 -1.131347 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0815480 1.2111368 0.9659035 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 539.2579201485 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 7.33D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/154432/Gau-2945610.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999978 -0.005085 0.003203 0.002935 Ang= -0.77 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.18610710 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000127812 -0.000754935 -0.001076083 2 6 0.002100038 0.001850157 0.000543548 3 6 -0.000551000 0.001815301 -0.000782011 4 6 -0.003605941 0.005056229 0.004912952 5 1 -0.000203864 -0.000361376 0.000074317 6 6 0.001948535 -0.006047030 -0.003477765 7 1 0.000037229 0.000808607 -0.001410816 8 1 -0.000476384 0.000017203 -0.000037163 9 1 0.001499854 -0.000140441 0.000368737 10 1 -0.000502479 0.000477649 -0.000433561 11 1 -0.000610609 -0.001023147 0.000552982 12 6 0.000134794 -0.001404769 -0.000832670 13 1 0.000206439 0.000091659 -0.000183739 14 1 0.000391519 0.000144210 0.000391458 15 1 -0.000765782 0.000935942 0.000911625 16 35 0.000627598 -0.000684860 0.000414317 17 1 0.000051829 -0.000818011 -0.000052444 18 1 -0.000170023 -0.000164088 0.000295595 19 1 -0.000546476 0.000171837 0.000071572 20 1 0.000306909 0.000029863 -0.000250850 ------------------------------------------------------------------- Cartesian Forces: Max 0.006047030 RMS 0.001553664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007642098 RMS 0.000929023 Search for a local minimum. Step number 13 out of a maximum of 110 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 11 12 13 DE= -3.10D-04 DEPred=-1.68D-04 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 1.7015D+00 7.3555D-01 Trust test= 1.85D+00 RLast= 2.45D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 0 0 1 1 0 1 0 Eigenvalues --- 0.00095 0.00272 0.00380 0.00811 0.00896 Eigenvalues --- 0.03335 0.04280 0.04833 0.05097 0.05303 Eigenvalues --- 0.05338 0.05518 0.05614 0.05784 0.05935 Eigenvalues --- 0.06447 0.09295 0.09480 0.10106 0.10718 Eigenvalues --- 0.13641 0.13751 0.14901 0.15996 0.16000 Eigenvalues --- 0.16007 0.16019 0.16030 0.16091 0.16327 Eigenvalues --- 0.16496 0.18378 0.18715 0.20582 0.24534 Eigenvalues --- 0.27493 0.28053 0.29673 0.30403 0.32946 Eigenvalues --- 0.33273 0.33839 0.33851 0.34024 0.34087 Eigenvalues --- 0.34337 0.34428 0.34518 0.34704 0.34791 Eigenvalues --- 0.34894 0.35559 0.39657 0.89247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 RFO step: Lambda=-1.11818492D-03. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 2.84634 0.00000 0.00000 -0.89208 -1.85522 RFO-DIIS coefs: 0.90096 Iteration 1 RMS(Cart)= 0.20601889 RMS(Int)= 0.05514619 Iteration 2 RMS(Cart)= 0.06237964 RMS(Int)= 0.00410142 Iteration 3 RMS(Cart)= 0.00427068 RMS(Int)= 0.00019276 Iteration 4 RMS(Cart)= 0.00001838 RMS(Int)= 0.00019213 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87622 0.00114 -0.00451 0.00296 -0.00154 2.87468 R2 2.06524 0.00001 -0.00167 -0.00012 -0.00178 2.06345 R3 2.06950 -0.00033 0.00478 -0.00061 0.00417 2.07368 R4 2.07535 0.00004 0.00046 0.00003 0.00050 2.07584 R5 2.93191 -0.00225 0.03203 -0.01298 0.01905 2.95096 R6 3.82133 -0.00087 0.01505 -0.01208 0.00297 3.82430 R7 2.06147 0.00036 -0.00310 0.00066 -0.00244 2.05903 R8 2.91888 0.00006 -0.01383 -0.00179 -0.01562 2.90326 R9 2.08202 0.00034 -0.00401 0.00056 -0.00345 2.07856 R10 2.90374 -0.00027 0.00111 -0.00063 0.00049 2.90422 R11 2.07466 -0.00008 -0.00033 -0.00086 -0.00119 2.07347 R12 2.94725 -0.00764 0.03287 -0.00899 0.02388 2.97113 R13 2.07643 -0.00018 0.00141 -0.00088 0.00052 2.07696 R14 2.06908 0.00003 -0.00096 0.00042 -0.00055 2.06853 R15 2.06360 0.00034 0.00289 0.00148 0.00437 2.06796 R16 2.07100 -0.00034 0.00174 -0.00113 0.00061 2.07161 R17 2.07071 0.00012 0.00027 0.00054 0.00081 2.07152 R18 2.07116 -0.00035 0.00212 -0.00049 0.00163 2.07279 R19 2.06163 0.00141 0.01145 -0.00269 0.00876 2.07039 A1 1.94874 -0.00045 0.02264 -0.00158 0.02108 1.96982 A2 1.94370 0.00001 -0.01132 -0.00111 -0.01255 1.93114 A3 1.90431 0.00043 -0.00927 0.00178 -0.00763 1.89668 A4 1.88882 0.00009 0.00685 0.00022 0.00709 1.89591 A5 1.89027 0.00002 -0.00088 0.00079 -0.00008 1.89020 A6 1.88624 -0.00009 -0.00845 -0.00003 -0.00877 1.87747 A7 1.97817 0.00132 -0.03990 0.00377 -0.03594 1.94224 A8 1.86796 0.00006 0.00244 0.00454 0.00704 1.87500 A9 1.93068 -0.00054 0.01604 -0.00148 0.01485 1.94553 A10 1.97525 -0.00073 0.01965 -0.00951 0.00991 1.98516 A11 1.92862 -0.00064 0.02218 -0.00430 0.01798 1.94660 A12 1.77185 0.00042 -0.01757 0.00742 -0.01041 1.76143 A13 1.98260 0.00050 -0.01719 -0.00228 -0.01955 1.96304 A14 1.80178 -0.00048 0.01643 -0.00385 0.01276 1.81453 A15 1.99255 0.00040 0.00091 -0.00236 -0.00178 1.99077 A16 1.84365 -0.00006 0.02331 -0.00057 0.02289 1.86654 A17 1.97221 -0.00097 -0.00034 -0.00459 -0.00520 1.96701 A18 1.85000 0.00064 -0.01933 0.01569 -0.00362 1.84637 A19 1.88128 -0.00060 0.03579 -0.00255 0.03330 1.91458 A20 2.03935 -0.00004 -0.02972 -0.00446 -0.03446 2.00489 A21 1.88309 0.00049 -0.00235 0.00588 0.00240 1.88549 A22 1.90248 0.00013 0.00645 -0.00358 0.00345 1.90593 A23 1.84225 0.00009 0.00964 0.00174 0.01116 1.85342 A24 1.90540 -0.00005 -0.01504 0.00357 -0.01206 1.89334 A25 1.95024 -0.00053 0.00324 -0.00585 -0.00269 1.94755 A26 1.94992 0.00019 -0.02014 0.00036 -0.01988 1.93004 A27 1.92804 -0.00021 -0.00713 -0.00208 -0.00923 1.91881 A28 1.88602 -0.00020 0.00306 -0.00348 -0.00058 1.88545 A29 1.87284 0.00035 0.00390 0.00382 0.00772 1.88056 A30 1.87331 0.00045 0.01885 0.00788 0.02670 1.90000 A31 1.91504 0.00029 -0.01210 0.00011 -0.01199 1.90305 A32 1.94325 0.00070 -0.00150 0.00451 0.00302 1.94627 A33 1.95250 -0.00089 0.00483 -0.00578 -0.00096 1.95154 A34 1.88343 -0.00044 0.00928 -0.00062 0.00868 1.89211 A35 1.89186 0.00018 0.00453 0.00087 0.00538 1.89725 A36 1.87556 0.00016 -0.00448 0.00101 -0.00347 1.87209 D1 -3.04288 -0.00026 0.22286 -0.03128 0.19151 -2.85137 D2 -0.85289 -0.00025 0.22257 -0.03753 0.18510 -0.66778 D3 1.06310 0.00002 0.21077 -0.02726 0.18354 1.24663 D4 -0.92923 -0.00045 0.23949 -0.03287 0.20645 -0.72278 D5 1.26076 -0.00044 0.23920 -0.03912 0.20005 1.46081 D6 -3.10644 -0.00017 0.22739 -0.02885 0.19848 -2.90796 D7 1.15147 -0.00027 0.21585 -0.03244 0.18342 1.33488 D8 -2.94172 -0.00027 0.21556 -0.03869 0.17701 -2.76471 D9 -1.02574 -0.00000 0.20376 -0.02842 0.17545 -0.85029 D10 -2.58579 -0.00015 0.23160 -0.02726 0.20441 -2.38137 D11 -0.59822 -0.00028 0.26101 -0.03120 0.22980 -0.36842 D12 1.40141 0.00038 0.24831 -0.01594 0.23234 1.63375 D13 1.56610 -0.00068 0.24382 -0.02886 0.21513 1.78124 D14 -2.72952 -0.00081 0.27322 -0.03280 0.24052 -2.48899 D15 -0.72988 -0.00015 0.26053 -0.01754 0.24306 -0.48682 D16 -0.40747 -0.00037 0.24049 -0.02975 0.21067 -0.19679 D17 1.58010 -0.00050 0.26990 -0.03369 0.23606 1.81616 D18 -2.70345 0.00016 0.25720 -0.01843 0.23860 -2.46485 D19 2.91084 -0.00014 0.21872 -0.03736 0.18150 3.09233 D20 -1.22432 -0.00050 0.23551 -0.04737 0.18785 -1.03647 D21 0.92906 -0.00019 0.19135 -0.04101 0.15016 1.07922 D22 0.94847 0.00023 0.19360 -0.03132 0.16257 1.11104 D23 3.09651 -0.00013 0.21039 -0.04133 0.16892 -3.01776 D24 -1.03330 0.00018 0.16623 -0.03497 0.13123 -0.90207 D25 -1.06644 -0.00001 0.20291 -0.04747 0.15576 -0.91068 D26 1.08159 -0.00036 0.21970 -0.05747 0.16211 1.24370 D27 -3.04822 -0.00006 0.17554 -0.05112 0.12443 -2.92379 D28 -2.97871 0.00000 0.14796 -0.02658 0.12136 -2.85735 D29 -0.89485 0.00009 0.15072 -0.02444 0.12625 -0.76860 D30 1.20413 0.00016 0.14726 -0.02399 0.12324 1.32737 D31 1.00347 -0.00018 0.17269 -0.01645 0.15628 1.15975 D32 3.08733 -0.00010 0.17545 -0.01430 0.16117 -3.03468 D33 -1.09688 -0.00002 0.17199 -0.01385 0.15817 -0.93872 D34 -1.00766 0.00001 0.15648 -0.02287 0.13363 -0.87402 D35 1.07621 0.00010 0.15924 -0.02072 0.13852 1.21473 D36 -3.10800 0.00017 0.15578 -0.02027 0.13552 -2.97249 D37 -1.61553 0.00132 0.28134 0.06361 0.34510 -1.27043 D38 0.49996 0.00082 0.27327 0.05525 0.32876 0.82872 D39 2.58400 0.00137 0.27906 0.06401 0.34327 2.92727 D40 0.52154 0.00059 0.31297 0.05401 0.36701 0.88856 D41 2.63703 0.00009 0.30491 0.04565 0.35067 2.98770 D42 -1.56212 0.00064 0.31069 0.05441 0.36518 -1.19693 D43 2.52577 0.00073 0.31984 0.05606 0.37559 2.90136 D44 -1.64192 0.00023 0.31178 0.04770 0.35925 -1.28268 D45 0.44211 0.00078 0.31757 0.05646 0.37376 0.81587 Item Value Threshold Converged? Maximum Force 0.007642 0.000450 NO RMS Force 0.000929 0.000300 NO Maximum Displacement 0.899484 0.001800 NO RMS Displacement 0.243277 0.001200 NO Predicted change in Energy=-1.637294D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068954 -0.377026 0.061454 2 6 0 0.025349 0.296786 1.422037 3 6 0 1.457630 0.153421 2.027468 4 6 0 1.430680 -0.210663 3.519799 5 1 0 2.455956 -0.349082 3.885275 6 6 0 0.689185 0.826214 4.440155 7 1 0 1.274407 1.742469 4.567359 8 1 0 -0.278862 1.099724 4.009326 9 1 0 0.525285 0.393693 5.434050 10 1 0 0.934179 -1.185741 3.623164 11 1 0 1.885892 -0.708442 1.494900 12 6 0 2.388238 1.337887 1.722645 13 1 0 3.424230 1.038517 1.919502 14 1 0 2.311258 1.650415 0.674058 15 1 0 2.151444 2.211178 2.340412 16 35 0 -0.573087 2.216126 1.190730 17 1 0 -0.736879 -0.076198 2.105483 18 1 0 -0.942501 -0.057561 -0.510537 19 1 0 0.831551 -0.176682 -0.532779 20 1 0 -0.132853 -1.463448 0.210722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521217 0.000000 3 C 2.545004 1.561579 0.000000 4 C 3.773159 2.575474 1.536338 0.000000 5 H 4.582309 3.520303 2.168089 1.097234 0.000000 6 C 4.603866 3.135284 2.619965 1.572255 2.193329 7 H 5.157524 3.680108 3.001615 2.221830 2.497174 8 H 4.220254 2.726044 2.799760 2.208910 3.097362 9 H 5.460028 4.044202 3.540028 2.202123 2.584165 10 H 3.787620 2.805141 2.147929 1.099078 1.756276 11 H 2.446636 2.115989 1.099929 2.134295 2.483546 12 C 3.426116 2.599519 1.536849 2.558258 2.743614 13 H 4.202194 3.514260 2.159297 2.845284 2.593694 14 H 3.186096 2.759921 2.191207 3.512445 3.785609 15 H 4.101538 3.004761 2.194009 2.788507 3.005705 16 Br 2.872951 2.023734 3.013087 3.915221 4.797496 17 H 2.171330 1.089590 2.207868 2.591657 3.665558 18 H 1.091932 2.190237 3.499516 4.679641 5.563960 19 H 1.097342 2.166896 2.656277 4.096767 4.710373 20 H 1.098489 2.142600 2.905937 3.868345 4.630992 6 7 8 9 10 6 C 0.000000 7 H 1.094618 0.000000 8 H 1.094319 1.771205 0.000000 9 H 1.096250 1.769613 1.781844 0.000000 10 H 2.185282 3.095427 2.616092 2.437440 0.000000 11 H 3.530128 3.977547 3.778619 4.310783 2.379722 12 C 3.245528 3.081672 3.521228 4.258711 3.477780 13 H 3.725484 3.482589 4.252528 4.601274 3.748351 14 H 4.182573 4.030053 4.258638 5.237038 4.317099 15 H 2.909510 2.438888 3.150713 3.939320 3.829653 16 Br 3.752859 3.878043 3.045884 4.746941 4.445367 17 H 2.880746 3.662466 2.284117 3.590712 2.515328 18 H 5.287041 5.825789 4.712630 6.139718 4.677841 19 H 5.075051 5.467236 4.846952 6.001847 4.277919 20 H 4.879180 5.589148 4.584819 5.582586 3.586145 11 12 13 14 15 11 H 0.000000 12 C 2.119358 0.000000 13 H 2.366143 1.096200 0.000000 14 H 2.533559 1.096875 1.778835 0.000000 15 H 3.051162 1.095603 1.781090 1.765427 0.000000 16 Br 3.833040 3.134275 4.230415 2.984364 2.957171 17 H 2.766129 3.451457 4.311844 3.784351 3.691841 18 H 3.527780 4.245962 5.116133 3.861010 4.779915 19 H 2.346463 3.131155 3.769931 2.642778 3.962224 20 H 2.508880 4.060700 4.672537 3.985537 4.822497 16 17 18 19 20 16 Br 0.000000 17 H 2.473530 0.000000 18 H 2.863639 2.624154 0.000000 19 H 3.266347 3.070911 1.778186 0.000000 20 H 3.833209 2.424753 1.775461 1.771620 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.790274 2.087962 -0.630307 2 6 0 -0.078569 0.744066 -0.591344 3 6 0 1.216661 0.813636 0.278178 4 6 0 2.405584 0.097741 -0.380832 5 1 0 3.300831 0.217354 0.242183 6 6 0 2.178528 -1.430570 -0.671859 7 1 0 2.197736 -2.022964 0.248407 8 1 0 1.210808 -1.590157 -1.157231 9 1 0 2.970972 -1.807823 -1.328727 10 1 0 2.623629 0.604740 -1.331295 11 1 0 1.461991 1.885553 0.303694 12 6 0 1.011143 0.396698 1.743043 13 1 0 1.864668 0.744026 2.336771 14 1 0 0.096824 0.834933 2.161499 15 1 0 0.928582 -0.690627 1.849126 16 35 0 -1.416880 -0.632274 0.049053 17 1 0 0.132664 0.375405 -1.594677 18 1 0 -1.823575 2.010971 -0.974804 19 1 0 -0.785546 2.557197 0.361638 20 1 0 -0.247209 2.753797 -1.314721 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1539947 1.1449611 0.9713415 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 538.2807099176 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 7.37D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/154432/Gau-2945610.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998302 -0.046329 0.022117 0.027511 Ang= -6.68 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.18366485 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151491 -0.002393149 -0.002237144 2 6 0.004986373 0.001686965 -0.001739940 3 6 -0.002633949 0.004768555 -0.002544242 4 6 -0.011378884 0.009526439 0.011347329 5 1 0.000413916 0.000084290 -0.000795789 6 6 0.008820267 -0.011526112 -0.008457813 7 1 -0.000353896 0.000263157 -0.000942085 8 1 -0.000124286 0.000973447 0.002172541 9 1 -0.000272457 0.000641934 -0.000737933 10 1 -0.000246778 0.000324485 0.000886689 11 1 -0.000446378 -0.001336774 0.001204722 12 6 0.000670994 -0.000053401 -0.000627175 13 1 0.000291155 0.001352755 0.000282905 14 1 0.001009336 -0.000701644 0.001351557 15 1 0.000226491 -0.001174797 -0.001140362 16 35 0.001003921 -0.001240586 0.002785073 17 1 0.000127734 -0.001791202 -0.000414527 18 1 -0.000918145 -0.000355477 0.000779760 19 1 -0.002243374 0.001243245 -0.000499769 20 1 0.000916471 -0.000292127 -0.000673796 ------------------------------------------------------------------- Cartesian Forces: Max 0.011526112 RMS 0.003545448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014834520 RMS 0.002112468 Search for a local minimum. Step number 14 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 14 13 DE= 2.44D-03 DEPred=-1.64D-03 R=-1.49D+00 Trust test=-1.49D+00 RLast= 1.53D+00 DXMaxT set to 5.06D-01 ITU= -1 1 1 1 1 1 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00207 0.00270 0.00389 0.00563 0.00826 Eigenvalues --- 0.03467 0.04324 0.04817 0.05213 0.05305 Eigenvalues --- 0.05389 0.05425 0.05659 0.05694 0.05868 Eigenvalues --- 0.06268 0.09350 0.09481 0.09881 0.10543 Eigenvalues --- 0.13465 0.13669 0.14884 0.15980 0.15997 Eigenvalues --- 0.16002 0.16012 0.16025 0.16083 0.16149 Eigenvalues --- 0.16354 0.17875 0.18475 0.20527 0.23015 Eigenvalues --- 0.26726 0.28050 0.29066 0.30323 0.32948 Eigenvalues --- 0.33201 0.33839 0.33854 0.34026 0.34087 Eigenvalues --- 0.34271 0.34427 0.34480 0.34590 0.34787 Eigenvalues --- 0.34814 0.35475 0.38694 0.76863 RFO step: Lambda=-1.44151128D-03 EMin= 2.07419386D-03 Quartic linear search produced a step of -0.83968. Iteration 1 RMS(Cart)= 0.20617267 RMS(Int)= 0.02470114 Iteration 2 RMS(Cart)= 0.03806171 RMS(Int)= 0.00066891 Iteration 3 RMS(Cart)= 0.00085115 RMS(Int)= 0.00003924 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00003924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87468 0.00328 0.00129 0.00401 0.00530 2.87998 R2 2.06345 0.00022 0.00150 -0.00036 0.00114 2.06459 R3 2.07368 -0.00134 -0.00350 -0.00023 -0.00374 2.06994 R4 2.07584 0.00014 -0.00042 0.00024 -0.00018 2.07567 R5 2.95096 -0.00320 -0.01600 -0.00396 -0.01996 2.93100 R6 3.82430 -0.00179 -0.00249 -0.00754 -0.01004 3.81426 R7 2.05903 0.00026 0.00205 -0.00002 0.00203 2.06106 R8 2.90326 0.00336 0.01312 0.00164 0.01476 2.91802 R9 2.07856 0.00029 0.00290 -0.00022 0.00268 2.08124 R10 2.90422 0.00091 -0.00041 -0.00037 -0.00078 2.90344 R11 2.07347 0.00011 0.00100 -0.00057 0.00043 2.07391 R12 2.97113 -0.01483 -0.02005 -0.00975 -0.02981 2.94132 R13 2.07696 -0.00009 -0.00044 -0.00035 -0.00079 2.07617 R14 2.06853 -0.00008 0.00046 0.00038 0.00084 2.06937 R15 2.06796 -0.00050 -0.00367 0.00066 -0.00301 2.06496 R16 2.07161 -0.00088 -0.00051 -0.00083 -0.00135 2.07026 R17 2.07152 -0.00004 -0.00068 0.00011 -0.00057 2.07095 R18 2.07279 -0.00156 -0.00137 -0.00068 -0.00205 2.07074 R19 2.07039 -0.00163 -0.00736 0.00731 -0.00005 2.07034 A1 1.96982 -0.00144 -0.01770 0.00058 -0.01713 1.95270 A2 1.93114 0.00085 0.01054 -0.00144 0.00910 1.94024 A3 1.89668 0.00120 0.00640 0.00186 0.00829 1.90497 A4 1.89591 -0.00024 -0.00596 -0.00014 -0.00612 1.88979 A5 1.89020 -0.00006 0.00006 -0.00015 -0.00007 1.89013 A6 1.87747 -0.00029 0.00737 -0.00074 0.00665 1.88412 A7 1.94224 0.00667 0.03017 -0.00057 0.02959 1.97182 A8 1.87500 0.00007 -0.00591 0.00404 -0.00188 1.87312 A9 1.94553 -0.00232 -0.01247 0.00030 -0.01213 1.93340 A10 1.98516 -0.00316 -0.00832 0.00011 -0.00828 1.97689 A11 1.94660 -0.00298 -0.01510 -0.00559 -0.02070 1.92590 A12 1.76143 0.00104 0.00874 0.00228 0.01105 1.77248 A13 1.96304 -0.00166 0.01642 -0.00150 0.01496 1.97800 A14 1.81453 -0.00051 -0.01071 -0.00486 -0.01562 1.79891 A15 1.99077 0.00291 0.00149 0.00065 0.00225 1.99302 A16 1.86654 0.00062 -0.01922 0.00178 -0.01747 1.84907 A17 1.96701 -0.00107 0.00436 -0.00327 0.00117 1.96818 A18 1.84637 -0.00027 0.00304 0.00795 0.01099 1.85736 A19 1.91458 -0.00193 -0.02796 0.00038 -0.02749 1.88709 A20 2.00489 0.00258 0.02893 -0.00104 0.02788 2.03277 A21 1.88549 0.00043 -0.00201 0.00399 0.00208 1.88756 A22 1.90593 -0.00093 -0.00290 -0.00637 -0.00934 1.89659 A23 1.85342 0.00046 -0.00937 0.00338 -0.00587 1.84755 A24 1.89334 -0.00072 0.01012 0.00017 0.01024 1.90358 A25 1.94755 -0.00094 0.00226 -0.00646 -0.00413 1.94342 A26 1.93004 0.00322 0.01669 0.00184 0.01858 1.94861 A27 1.91881 0.00023 0.00775 -0.00324 0.00449 1.92330 A28 1.88545 -0.00129 0.00048 -0.00554 -0.00494 1.88051 A29 1.88056 0.00027 -0.00648 0.00398 -0.00249 1.87807 A30 1.90000 -0.00162 -0.02242 0.00986 -0.01259 1.88741 A31 1.90305 0.00166 0.01007 0.00073 0.01080 1.91384 A32 1.94627 0.00034 -0.00253 0.00338 0.00084 1.94711 A33 1.95154 -0.00030 0.00080 -0.00514 -0.00432 1.94722 A34 1.89211 -0.00092 -0.00729 0.00110 -0.00621 1.88590 A35 1.89725 -0.00081 -0.00452 0.00029 -0.00421 1.89304 A36 1.87209 -0.00006 0.00291 -0.00027 0.00265 1.87474 D1 -2.85137 -0.00108 -0.16080 -0.01778 -0.17860 -3.02998 D2 -0.66778 -0.00063 -0.15543 -0.01520 -0.17060 -0.83839 D3 1.24663 -0.00047 -0.15411 -0.01024 -0.16438 1.08225 D4 -0.72278 -0.00178 -0.17335 -0.01862 -0.19197 -0.91475 D5 1.46081 -0.00133 -0.16798 -0.01603 -0.18397 1.27684 D6 -2.90796 -0.00117 -0.16666 -0.01107 -0.17774 -3.08570 D7 1.33488 -0.00092 -0.15401 -0.01923 -0.17325 1.16163 D8 -2.76471 -0.00047 -0.14863 -0.01665 -0.16525 -2.92996 D9 -0.85029 -0.00030 -0.14732 -0.01169 -0.15903 -1.00932 D10 -2.38137 -0.00044 -0.17164 -0.05570 -0.22734 -2.60871 D11 -0.36842 -0.00079 -0.19296 -0.05710 -0.25006 -0.61847 D12 1.63375 -0.00003 -0.19509 -0.05024 -0.24533 1.38842 D13 1.78124 -0.00326 -0.18064 -0.06065 -0.24129 1.53995 D14 -2.48899 -0.00361 -0.20196 -0.06205 -0.26400 -2.75300 D15 -0.48682 -0.00285 -0.20409 -0.05519 -0.25928 -0.74610 D16 -0.19679 -0.00068 -0.17690 -0.05996 -0.23687 -0.43367 D17 1.81616 -0.00103 -0.19822 -0.06136 -0.25959 1.55657 D18 -2.46485 -0.00027 -0.20035 -0.05450 -0.25486 -2.71972 D19 3.09233 -0.00139 -0.15240 -0.02581 -0.17825 2.91408 D20 -1.03647 -0.00226 -0.15773 -0.03471 -0.19239 -1.22886 D21 1.07922 -0.00115 -0.12609 -0.03222 -0.15820 0.92102 D22 1.11104 -0.00029 -0.13650 -0.02026 -0.15686 0.95419 D23 -3.01776 -0.00115 -0.14184 -0.02916 -0.17100 3.09442 D24 -0.90207 -0.00005 -0.11019 -0.02667 -0.13681 -1.03888 D25 -0.91068 0.00024 -0.13079 -0.02921 -0.16011 -1.07078 D26 1.24370 -0.00063 -0.13612 -0.03811 -0.17425 1.06946 D27 -2.92379 0.00048 -0.10448 -0.03562 -0.14006 -3.06385 D28 -2.85735 -0.00093 -0.10190 -0.02161 -0.12352 -2.98087 D29 -0.76860 -0.00078 -0.10601 -0.01766 -0.12366 -0.89226 D30 1.32737 -0.00084 -0.10348 -0.01920 -0.12267 1.20470 D31 1.15975 -0.00023 -0.13122 -0.01703 -0.14827 1.01148 D32 -3.03468 -0.00008 -0.13533 -0.01308 -0.14841 3.10009 D33 -0.93872 -0.00013 -0.13281 -0.01462 -0.14743 -1.08614 D34 -0.87402 -0.00025 -0.11221 -0.02229 -0.13451 -1.00854 D35 1.21473 -0.00010 -0.11632 -0.01835 -0.13466 1.08008 D36 -2.97249 -0.00015 -0.11379 -0.01988 -0.13367 -3.10615 D37 -1.27043 0.00129 -0.28978 0.15391 -0.13584 -1.40627 D38 0.82872 0.00122 -0.27605 0.14384 -0.13225 0.69647 D39 2.92727 0.00141 -0.28824 0.15520 -0.13303 2.79424 D40 0.88856 -0.00012 -0.30817 0.14863 -0.15955 0.72901 D41 2.98770 -0.00019 -0.29445 0.13856 -0.15596 2.83175 D42 -1.19693 -0.00000 -0.30664 0.14992 -0.15674 -1.35367 D43 2.90136 -0.00046 -0.31538 0.14932 -0.16600 2.73536 D44 -1.28268 -0.00053 -0.30165 0.13926 -0.16241 -1.44509 D45 0.81587 -0.00034 -0.31384 0.15061 -0.16319 0.65269 Item Value Threshold Converged? Maximum Force 0.014835 0.000450 NO RMS Force 0.002112 0.000300 NO Maximum Displacement 0.784856 0.001800 NO RMS Displacement 0.225115 0.001200 NO Predicted change in Energy=-1.294060D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003907 -0.291862 -0.051162 2 6 0 -0.003134 0.162159 1.403659 3 6 0 1.400179 0.088611 2.060129 4 6 0 1.351581 -0.196209 3.577004 5 1 0 2.363949 -0.461935 3.907044 6 6 0 0.818048 0.952403 4.481807 7 1 0 1.594051 1.700311 4.675765 8 1 0 -0.031394 1.464915 4.023732 9 1 0 0.494056 0.552592 5.448958 10 1 0 0.738368 -1.093623 3.737235 11 1 0 1.844595 -0.806991 1.598222 12 6 0 2.323736 1.264049 1.705130 13 1 0 3.337323 1.059051 2.067913 14 1 0 2.376173 1.422117 0.622069 15 1 0 1.976262 2.199838 2.156623 16 35 0 -0.812356 2.010500 1.456799 17 1 0 -0.725429 -0.409447 1.987703 18 1 0 -0.973010 -0.128096 -0.528294 19 1 0 0.758732 0.238646 -0.631476 20 1 0 0.224326 -1.365444 -0.093636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524021 0.000000 3 C 2.563936 1.551016 0.000000 4 C 3.874285 2.585944 1.544148 0.000000 5 H 4.615524 3.501359 2.154774 1.097463 0.000000 6 C 4.771961 3.282350 2.636198 1.556482 2.172674 7 H 5.372714 3.952668 3.078427 2.205188 2.420533 8 H 4.437542 2.926218 2.792732 2.207151 3.076367 9 H 5.586805 4.094396 3.538432 2.190950 2.627406 10 H 3.942809 2.751798 2.156004 1.098660 1.752249 11 H 2.530372 2.095521 1.101347 2.128778 2.391538 12 C 3.305048 2.592175 1.536436 2.565415 2.798046 13 H 4.180820 3.521974 2.166642 2.792168 2.577452 14 H 3.009277 2.803477 2.190621 3.521422 3.786933 15 H 3.873493 2.938894 2.190539 2.854602 3.209254 16 Br 2.868519 2.018422 2.992153 3.747994 4.712277 17 H 2.165961 1.090665 2.184381 2.623989 3.637428 18 H 1.092536 2.181135 3.518369 4.718245 5.560483 19 H 1.095363 2.174411 2.771047 4.272221 4.864741 20 H 1.098396 2.151093 2.852299 4.013902 4.625987 6 7 8 9 10 6 C 0.000000 7 H 1.095065 0.000000 8 H 1.092727 1.767096 0.000000 9 H 1.095536 1.767788 1.771920 0.000000 10 H 2.178751 3.069055 2.687141 2.387406 0.000000 11 H 3.530486 3.977512 3.816279 4.301231 2.425133 12 C 3.173981 3.089892 3.311027 4.227310 3.493058 13 H 3.490703 3.201734 3.916402 4.446587 3.764997 14 H 4.188790 4.137820 4.167676 5.253313 4.326154 15 H 2.881673 2.596476 2.838466 3.968605 3.857149 16 Br 3.595617 4.030974 2.738012 4.446296 4.152194 17 H 3.233808 4.129981 2.853127 3.793805 2.381525 18 H 5.429225 6.084004 4.913783 6.192186 4.696360 19 H 5.163200 5.567856 4.878421 6.094284 4.567383 20 H 5.163293 5.832853 5.002903 5.871283 3.874751 11 12 13 14 15 11 H 0.000000 12 C 2.128429 0.000000 13 H 2.435355 1.095898 0.000000 14 H 2.490858 1.095791 1.773722 0.000000 15 H 3.061073 1.095575 1.778132 1.766249 0.000000 16 Br 3.875260 3.233254 4.300994 3.348087 2.881318 17 H 2.629593 3.489677 4.320749 3.852210 3.759793 18 H 3.594700 4.218387 5.169968 3.865685 4.618036 19 H 2.691469 2.993396 3.822158 2.363916 3.619689 20 H 2.408220 3.815405 4.499023 3.593491 4.565542 16 17 18 19 20 16 Br 0.000000 17 H 2.479024 0.000000 18 H 2.922327 2.543756 0.000000 19 H 3.157321 3.079424 1.773154 0.000000 20 H 3.856884 2.479503 1.775830 1.774250 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.035693 2.054580 -0.547795 2 6 0 -0.196841 0.785157 -0.634572 3 6 0 1.179808 0.920006 0.067072 4 6 0 2.284078 0.057574 -0.581921 5 1 0 3.252366 0.386377 -0.183508 6 6 0 2.163756 -1.482437 -0.390806 7 1 0 2.537527 -1.792785 0.590594 8 1 0 1.127591 -1.819252 -0.474305 9 1 0 2.754655 -2.005211 -1.150901 10 1 0 2.308743 0.285039 -1.656493 11 1 0 1.458473 1.967066 -0.130354 12 6 0 1.125654 0.765664 1.594777 13 1 0 2.096180 1.034387 2.027051 14 1 0 0.364218 1.416834 2.038568 15 1 0 0.888347 -0.263074 1.887466 16 35 0 -1.318096 -0.727038 0.093492 17 1 0 -0.064819 0.478923 -1.673005 18 1 0 -2.041598 1.906019 -0.947444 19 1 0 -1.125053 2.399589 0.487968 20 1 0 -0.547844 2.849163 -1.128410 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0774977 1.2268628 0.9712790 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 540.2458213656 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 7.33D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/154432/Gau-2945610.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999992 0.003395 -0.001752 0.001315 Ang= 0.46 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998132 0.049602 -0.024236 -0.026163 Ang= 7.01 deg. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.18745042 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000328833 -0.000467658 -0.000498416 2 6 0.002699843 0.000854536 -0.000685907 3 6 -0.001526586 0.002199045 -0.000188440 4 6 -0.003992488 0.006210839 0.005192023 5 1 0.000253226 -0.000700178 -0.000033852 6 6 0.002868836 -0.006219443 -0.004299584 7 1 -0.000193627 0.000573282 -0.000715075 8 1 -0.000373495 -0.000563021 0.000834556 9 1 0.001015135 0.000164357 0.000315915 10 1 -0.000446827 0.000167583 -0.000334853 11 1 -0.000019396 -0.000993526 0.000637761 12 6 -0.001030357 0.000859295 0.000476753 13 1 0.000158721 0.000380561 -0.000317772 14 1 0.000505274 -0.000085193 0.000332302 15 1 0.000468982 -0.001510727 -0.000561254 16 35 0.000535051 -0.000160808 -0.000162227 17 1 -0.000185118 -0.001016434 -0.000278922 18 1 -0.000406498 -0.000053388 0.000399668 19 1 -0.000872383 0.000198543 -0.000040383 20 1 0.000212874 0.000162335 -0.000072294 ------------------------------------------------------------------- Cartesian Forces: Max 0.006219443 RMS 0.001716552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007844207 RMS 0.001003236 Search for a local minimum. Step number 15 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 15 DE= -1.34D-03 DEPred=-1.29D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.21D-01 DXNew= 8.5077D-01 1.8644D+00 Trust test= 1.04D+00 RLast= 6.21D-01 DXMaxT set to 8.51D-01 ITU= 1 -1 1 1 1 1 1 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00066 0.00275 0.00400 0.00472 0.00820 Eigenvalues --- 0.03462 0.04270 0.04861 0.05139 0.05294 Eigenvalues --- 0.05353 0.05491 0.05543 0.05633 0.05815 Eigenvalues --- 0.06370 0.09360 0.09427 0.10068 0.10680 Eigenvalues --- 0.13521 0.13699 0.14911 0.15896 0.16000 Eigenvalues --- 0.16012 0.16013 0.16059 0.16080 0.16132 Eigenvalues --- 0.16345 0.18026 0.19061 0.20604 0.23832 Eigenvalues --- 0.26872 0.28054 0.28950 0.30387 0.32921 Eigenvalues --- 0.33278 0.33839 0.33854 0.34034 0.34089 Eigenvalues --- 0.34277 0.34427 0.34469 0.34624 0.34788 Eigenvalues --- 0.34811 0.35670 0.43659 0.72179 RFO step: Lambda=-9.99977994D-04 EMin= 6.60199579D-04 Quartic linear search produced a step of 1.13145. Iteration 1 RMS(Cart)= 0.07514332 RMS(Int)= 0.03277093 Iteration 2 RMS(Cart)= 0.03681404 RMS(Int)= 0.00187202 Iteration 3 RMS(Cart)= 0.00192482 RMS(Int)= 0.00002093 Iteration 4 RMS(Cart)= 0.00000350 RMS(Int)= 0.00002073 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87998 0.00025 0.00425 0.00095 0.00520 2.88519 R2 2.06459 0.00018 -0.00073 0.00072 -0.00001 2.06458 R3 2.06994 -0.00049 0.00049 -0.00175 -0.00126 2.06867 R4 2.07567 -0.00011 0.00036 -0.00065 -0.00029 2.07538 R5 2.93100 -0.00154 -0.00103 -0.00941 -0.01044 2.92055 R6 3.81426 -0.00036 -0.00800 -0.00466 -0.01266 3.80161 R7 2.06106 0.00051 -0.00046 0.00234 0.00187 2.06293 R8 2.91802 0.00104 -0.00097 0.00704 0.00607 2.92409 R9 2.08124 0.00053 -0.00087 0.00262 0.00174 2.08299 R10 2.90344 -0.00020 -0.00033 -0.00203 -0.00236 2.90108 R11 2.07391 0.00039 -0.00086 0.00207 0.00122 2.07512 R12 2.94132 -0.00784 -0.00670 -0.02151 -0.02822 2.91311 R13 2.07617 0.00006 -0.00030 0.00050 0.00020 2.07637 R14 2.06937 0.00013 0.00034 0.00091 0.00125 2.07062 R15 2.06496 -0.00032 0.00154 -0.00149 0.00005 2.06501 R16 2.07026 -0.00008 -0.00083 -0.00015 -0.00098 2.06928 R17 2.07095 -0.00003 0.00027 -0.00025 0.00002 2.07097 R18 2.07074 -0.00032 -0.00047 -0.00084 -0.00131 2.06943 R19 2.07034 -0.00167 0.00986 -0.00552 0.00434 2.07468 A1 1.95270 -0.00084 0.00448 -0.00988 -0.00540 1.94729 A2 1.94024 0.00037 -0.00391 0.00414 0.00023 1.94047 A3 1.90497 0.00023 0.00075 0.00317 0.00391 1.90888 A4 1.88979 0.00005 0.00110 -0.00198 -0.00088 1.88892 A5 1.89013 0.00020 -0.00016 0.00092 0.00076 1.89089 A6 1.88412 0.00000 -0.00240 0.00400 0.00158 1.88570 A7 1.97182 0.00240 -0.00718 0.01181 0.00462 1.97644 A8 1.87312 -0.00084 0.00584 -0.00483 0.00101 1.87413 A9 1.93340 -0.00112 0.00308 -0.00929 -0.00625 1.92716 A10 1.97689 -0.00071 0.00184 -0.00530 -0.00345 1.97344 A11 1.92590 -0.00077 -0.00308 -0.00543 -0.00851 1.91738 A12 1.77248 0.00080 0.00072 0.01256 0.01327 1.78576 A13 1.97800 0.00135 -0.00520 0.01535 0.01015 1.98816 A14 1.79891 -0.00033 -0.00324 -0.00649 -0.00970 1.78921 A15 1.99302 -0.00045 0.00053 -0.00196 -0.00148 1.99154 A16 1.84907 -0.00070 0.00614 -0.01581 -0.00964 1.83943 A17 1.96818 -0.00050 -0.00456 0.00161 -0.00298 1.96520 A18 1.85736 0.00056 0.00834 0.00418 0.01252 1.86988 A19 1.88709 -0.00142 0.00657 -0.01573 -0.00917 1.87792 A20 2.03277 0.00225 -0.00745 0.01706 0.00959 2.04236 A21 1.88756 -0.00025 0.00506 0.00081 0.00582 1.89339 A22 1.89659 -0.00038 -0.00667 -0.00210 -0.00874 1.88785 A23 1.84755 0.00032 0.00599 -0.00195 0.00402 1.85157 A24 1.90358 -0.00067 -0.00205 0.00018 -0.00193 1.90165 A25 1.94342 -0.00007 -0.00772 -0.00065 -0.00844 1.93498 A26 1.94861 0.00053 -0.00148 0.00477 0.00326 1.95187 A27 1.92330 -0.00012 -0.00536 -0.00133 -0.00672 1.91658 A28 1.88051 -0.00019 -0.00624 -0.00345 -0.00976 1.87074 A29 1.87807 -0.00004 0.00592 -0.00143 0.00443 1.88250 A30 1.88741 -0.00014 0.01596 0.00191 0.01786 1.90527 A31 1.91384 0.00063 -0.00135 0.00514 0.00377 1.91761 A32 1.94711 0.00035 0.00436 0.00257 0.00693 1.95404 A33 1.94722 -0.00034 -0.00597 -0.00302 -0.00898 1.93824 A34 1.88590 -0.00058 0.00280 -0.00582 -0.00305 1.88285 A35 1.89304 -0.00017 0.00133 -0.00092 0.00040 1.89344 A36 1.87474 0.00007 -0.00093 0.00176 0.00084 1.87558 D1 -3.02998 -0.00029 0.01460 -0.06393 -0.04933 -3.07931 D2 -0.83839 -0.00017 0.01640 -0.06623 -0.04983 -0.88821 D3 1.08225 -0.00020 0.02168 -0.05843 -0.03675 1.04550 D4 -0.91475 -0.00055 0.01639 -0.07042 -0.05403 -0.96878 D5 1.27684 -0.00044 0.01819 -0.07272 -0.05453 1.22231 D6 -3.08570 -0.00046 0.02346 -0.06492 -0.04145 -3.12716 D7 1.16163 -0.00017 0.01150 -0.06094 -0.04944 1.11219 D8 -2.92996 -0.00006 0.01331 -0.06324 -0.04994 -2.97990 D9 -1.00932 -0.00009 0.01858 -0.05544 -0.03686 -1.04618 D10 -2.60871 0.00022 -0.02594 -0.01309 -0.03903 -2.64774 D11 -0.61847 -0.00018 -0.02291 -0.02858 -0.05151 -0.66998 D12 1.38842 0.00008 -0.01469 -0.02844 -0.04315 1.34528 D13 1.53995 0.00003 -0.02959 -0.01171 -0.04130 1.49865 D14 -2.75300 -0.00038 -0.02657 -0.02720 -0.05377 -2.80677 D15 -0.74610 -0.00012 -0.01835 -0.02706 -0.04541 -0.79151 D16 -0.43367 -0.00007 -0.02965 -0.02073 -0.05036 -0.48402 D17 1.55657 -0.00047 -0.02662 -0.03622 -0.06283 1.49374 D18 -2.71972 -0.00021 -0.01840 -0.03608 -0.05447 -2.77419 D19 2.91408 -0.00040 0.00367 -0.01347 -0.00980 2.90428 D20 -1.22886 -0.00045 -0.00514 -0.01678 -0.02196 -1.25083 D21 0.92102 0.00007 -0.00910 -0.00365 -0.01276 0.90825 D22 0.95419 -0.00026 0.00646 -0.00396 0.00253 0.95672 D23 3.09442 -0.00031 -0.00235 -0.00727 -0.00963 3.08479 D24 -1.03888 0.00021 -0.00631 0.00586 -0.00043 -1.03931 D25 -1.07078 -0.00025 -0.00491 -0.00025 -0.00514 -1.07592 D26 1.06946 -0.00030 -0.01373 -0.00355 -0.01730 1.05216 D27 -3.06385 0.00022 -0.01769 0.00958 -0.00810 -3.07195 D28 -2.98087 0.00043 -0.00245 -0.01631 -0.01876 -2.99963 D29 -0.89226 0.00034 0.00293 -0.01856 -0.01563 -0.90789 D30 1.20470 0.00044 0.00065 -0.01663 -0.01600 1.18870 D31 1.01148 -0.00062 0.00906 -0.03829 -0.02923 0.98225 D32 3.10009 -0.00071 0.01444 -0.04054 -0.02610 3.07399 D33 -1.08614 -0.00061 0.01215 -0.03861 -0.02646 -1.11260 D34 -1.00854 0.00015 -0.00100 -0.02260 -0.02359 -1.03213 D35 1.08008 0.00006 0.00438 -0.02486 -0.02046 1.05962 D36 -3.10615 0.00016 0.00210 -0.02292 -0.02082 -3.12698 D37 -1.40627 0.00100 0.23677 0.08047 0.31723 -1.08903 D38 0.69647 0.00108 0.22234 0.07890 0.30125 0.99772 D39 2.79424 0.00117 0.23788 0.08354 0.32140 3.11565 D40 0.72901 0.00042 0.23474 0.07012 0.30487 1.03388 D41 2.83175 0.00049 0.22031 0.06856 0.28889 3.12063 D42 -1.35367 0.00059 0.23585 0.07320 0.30904 -1.04463 D43 2.73536 0.00024 0.23714 0.06678 0.30392 3.03929 D44 -1.44509 0.00032 0.22271 0.06521 0.28795 -1.15714 D45 0.65269 0.00041 0.23826 0.06986 0.30809 0.96078 Item Value Threshold Converged? Maximum Force 0.007844 0.000450 NO RMS Force 0.001003 0.000300 NO Maximum Displacement 0.569555 0.001800 NO RMS Displacement 0.106997 0.001200 NO Predicted change in Energy=-1.825200D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020031 -0.255140 -0.079751 2 6 0 -0.004362 0.161899 1.388759 3 6 0 1.379646 0.073677 2.070873 4 6 0 1.312611 -0.195029 3.593249 5 1 0 2.319918 -0.480181 3.924705 6 6 0 0.821628 0.960726 4.487418 7 1 0 1.497197 1.820740 4.419614 8 1 0 -0.172480 1.307164 4.194433 9 1 0 0.795452 0.635850 5.532804 10 1 0 0.675679 -1.073893 3.764131 11 1 0 1.804993 -0.842902 1.630460 12 6 0 2.327940 1.227862 1.716764 13 1 0 3.327920 1.024319 2.116301 14 1 0 2.419903 1.364822 0.634164 15 1 0 1.970459 2.175884 2.139594 16 35 0 -0.810948 2.002716 1.477337 17 1 0 -0.729672 -0.437044 1.942754 18 1 0 -0.956720 -0.123140 -0.551086 19 1 0 0.754339 0.328198 -0.644433 20 1 0 0.298614 -1.314941 -0.152867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526774 0.000000 3 C 2.565514 1.545491 0.000000 4 C 3.894266 2.592604 1.547361 0.000000 5 H 4.623396 3.499367 2.151177 1.098108 0.000000 6 C 4.793738 3.304856 2.633995 1.541549 2.153540 7 H 5.170647 3.767295 2.929613 2.186384 2.493199 8 H 4.554833 3.035078 2.905184 2.196247 3.078864 9 H 5.735496 4.247050 3.555599 2.172484 2.481029 10 H 3.984427 2.762612 2.163240 1.098766 1.755506 11 H 2.540940 2.083701 1.102271 2.124787 2.379133 12 C 3.279208 2.585246 1.535187 2.564509 2.791501 13 H 4.171546 3.518124 2.168307 2.780226 2.559280 14 H 2.982170 2.809537 2.193929 3.523551 3.773816 15 H 3.826165 2.918871 2.184733 2.857815 3.219227 16 Br 2.865827 2.011724 2.978621 3.717079 4.685799 17 H 2.164641 1.091657 2.174045 2.636973 3.637305 18 H 1.092530 2.179732 3.517387 4.725521 5.558466 19 H 1.094695 2.176500 2.797977 4.306203 4.897094 20 H 1.098241 2.156261 2.835826 4.039280 4.626995 6 7 8 9 10 6 C 0.000000 7 H 1.095725 0.000000 8 H 1.092754 1.761331 0.000000 9 H 1.095016 1.770763 1.782916 0.000000 10 H 2.164284 3.079521 2.563975 2.462879 0.000000 11 H 3.518848 3.868993 3.886791 4.293503 2.425131 12 C 3.164942 2.889124 3.520970 4.154655 3.495676 13 H 3.450759 3.048128 4.080617 4.270456 3.761944 14 H 4.191103 3.922866 4.404462 5.212189 4.334321 15 H 2.882481 2.355546 3.093417 3.907201 3.857023 16 Br 3.579335 3.744014 2.876464 4.571176 4.111570 17 H 3.291749 4.023850 2.902203 4.045437 2.387048 18 H 5.451955 5.874371 5.018043 6.376511 4.710600 19 H 5.171123 5.331425 5.023146 6.185030 4.626822 20 H 5.194656 5.672449 5.098665 6.031524 3.942480 11 12 13 14 15 11 H 0.000000 12 C 2.137519 0.000000 13 H 2.458021 1.095911 0.000000 14 H 2.498953 1.095097 1.771205 0.000000 15 H 3.065887 1.097872 1.780265 1.768089 0.000000 16 Br 3.868351 3.241966 4.300670 3.399448 2.864402 17 H 2.585879 3.488835 4.316220 3.857324 3.762558 18 H 3.592249 4.213946 5.175882 3.875620 4.592782 19 H 2.765951 2.976721 3.837910 2.341688 3.555798 20 H 2.381649 3.752270 4.449490 3.507195 4.498478 16 17 18 19 20 16 Br 0.000000 17 H 2.485085 0.000000 18 H 2.941941 2.523752 0.000000 19 H 3.123466 3.079191 1.772045 0.000000 20 H 3.859475 2.493933 1.776185 1.774607 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.081477 2.043337 -0.526806 2 6 0 -0.221739 0.786597 -0.638587 3 6 0 1.162070 0.932527 0.033960 4 6 0 2.264378 0.052119 -0.601747 5 1 0 3.232204 0.407456 -0.223739 6 6 0 2.178862 -1.466554 -0.351364 7 1 0 2.270777 -1.691750 0.717023 8 1 0 1.225304 -1.880864 -0.687793 9 1 0 2.996022 -1.975350 -0.873320 10 1 0 2.274826 0.235230 -1.685097 11 1 0 1.438831 1.970770 -0.211914 12 6 0 1.129802 0.823459 1.564927 13 1 0 2.112430 1.079081 1.977384 14 1 0 0.392486 1.500988 2.008274 15 1 0 0.873444 -0.195766 1.882394 16 35 0 -1.298228 -0.745302 0.097275 17 1 0 -0.097248 0.502178 -1.685164 18 1 0 -2.074761 1.889925 -0.955145 19 1 0 -1.202343 2.348270 0.517591 20 1 0 -0.595385 2.866488 -1.067427 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0747321 1.2408299 0.9726144 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 541.0442779268 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 7.35D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/154432/Gau-2945610.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.006525 -0.000559 -0.006849 Ang= 1.09 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.18890096 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161600 0.000312397 0.000567634 2 6 0.001460562 -0.001163083 -0.001333302 3 6 -0.000807803 0.000068538 0.000216807 4 6 -0.001815253 0.003522215 0.002100304 5 1 0.000256710 -0.000912093 -0.000455235 6 6 0.002540043 -0.001736815 -0.004299596 7 1 -0.000308198 0.000101915 0.001057020 8 1 -0.000827789 -0.000461770 0.001176077 9 1 -0.000766303 0.000570314 0.000396153 10 1 0.000032055 -0.000419155 -0.000359174 11 1 0.000998139 -0.000004361 0.000605281 12 6 -0.000985774 0.002226527 0.001514845 13 1 0.000086397 0.000318841 -0.000121946 14 1 0.000064252 -0.000347181 -0.000024302 15 1 0.001567133 -0.002512063 -0.001650665 16 35 -0.000165056 0.000263455 0.000919276 17 1 -0.000529650 -0.000118815 -0.000460436 18 1 -0.000394314 0.000031874 0.000216555 19 1 -0.000571733 0.000127560 -0.000210619 20 1 0.000004983 0.000131698 0.000145322 ------------------------------------------------------------------- Cartesian Forces: Max 0.004299596 RMS 0.001182302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003317628 RMS 0.000722031 Search for a local minimum. Step number 16 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 16 DE= -1.45D-03 DEPred=-1.83D-03 R= 7.95D-01 TightC=F SS= 1.41D+00 RLast= 9.42D-01 DXNew= 1.4308D+00 2.8268D+00 Trust test= 7.95D-01 RLast= 9.42D-01 DXMaxT set to 1.43D+00 ITU= 1 1 -1 1 1 1 1 1 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00172 0.00276 0.00361 0.00423 0.00825 Eigenvalues --- 0.03437 0.04279 0.04856 0.05142 0.05229 Eigenvalues --- 0.05342 0.05484 0.05556 0.05661 0.05812 Eigenvalues --- 0.06324 0.09433 0.09483 0.10047 0.10683 Eigenvalues --- 0.13469 0.13709 0.14968 0.15695 0.16001 Eigenvalues --- 0.16010 0.16013 0.16043 0.16063 0.16153 Eigenvalues --- 0.16431 0.18044 0.19138 0.20862 0.22478 Eigenvalues --- 0.26968 0.28060 0.28998 0.30404 0.33203 Eigenvalues --- 0.33346 0.33839 0.33856 0.34034 0.34094 Eigenvalues --- 0.34259 0.34425 0.34457 0.34600 0.34788 Eigenvalues --- 0.34813 0.36329 0.42338 0.69389 RFO step: Lambda=-5.46943689D-04 EMin= 1.71919314D-03 Quartic linear search produced a step of 0.11199. Iteration 1 RMS(Cart)= 0.05507900 RMS(Int)= 0.00142535 Iteration 2 RMS(Cart)= 0.00179130 RMS(Int)= 0.00001389 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00001384 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88519 -0.00087 0.00058 -0.00292 -0.00234 2.88284 R2 2.06458 0.00026 -0.00000 0.00077 0.00077 2.06536 R3 2.06867 -0.00021 -0.00014 -0.00091 -0.00105 2.06763 R4 2.07538 -0.00014 -0.00003 -0.00044 -0.00047 2.07490 R5 2.92055 0.00008 -0.00117 -0.00407 -0.00524 2.91531 R6 3.80161 0.00035 -0.00142 0.00035 -0.00107 3.80054 R7 2.06293 0.00018 0.00021 0.00107 0.00128 2.06422 R8 2.92409 -0.00045 0.00068 -0.00078 -0.00010 2.92399 R9 2.08299 0.00015 0.00020 0.00111 0.00130 2.08429 R10 2.90108 0.00028 -0.00026 -0.00024 -0.00051 2.90057 R11 2.07512 0.00033 0.00014 0.00092 0.00106 2.07618 R12 2.91311 -0.00232 -0.00316 -0.01091 -0.01407 2.89904 R13 2.07637 0.00026 0.00002 0.00063 0.00065 2.07702 R14 2.07062 -0.00017 0.00014 0.00007 0.00021 2.07083 R15 2.06501 0.00029 0.00001 0.00065 0.00065 2.06566 R16 2.06928 0.00023 -0.00011 0.00072 0.00061 2.06989 R17 2.07097 -0.00002 0.00000 0.00005 0.00006 2.07103 R18 2.06943 -0.00001 -0.00015 0.00021 0.00007 2.06950 R19 2.07468 -0.00332 0.00049 -0.00574 -0.00525 2.06942 A1 1.94729 -0.00063 -0.00060 -0.00685 -0.00746 1.93984 A2 1.94047 0.00052 0.00003 0.00427 0.00429 1.94476 A3 1.90888 -0.00012 0.00044 0.00024 0.00067 1.90955 A4 1.88892 -0.00006 -0.00010 -0.00139 -0.00148 1.88743 A5 1.89089 0.00024 0.00008 0.00062 0.00069 1.89158 A6 1.88570 0.00007 0.00018 0.00333 0.00350 1.88920 A7 1.97644 0.00261 0.00052 0.01324 0.01376 1.99020 A8 1.87413 -0.00007 0.00011 -0.00163 -0.00153 1.87260 A9 1.92716 -0.00112 -0.00070 -0.00633 -0.00703 1.92013 A10 1.97344 -0.00144 -0.00039 -0.00300 -0.00341 1.97003 A11 1.91738 -0.00042 -0.00095 -0.00232 -0.00326 1.91412 A12 1.78576 0.00014 0.00149 -0.00173 -0.00026 1.78549 A13 1.98816 -0.00175 0.00114 0.00173 0.00286 1.99102 A14 1.78921 0.00089 -0.00109 0.00352 0.00244 1.79166 A15 1.99154 0.00064 -0.00017 0.00115 0.00097 1.99251 A16 1.83943 0.00008 -0.00108 -0.00826 -0.00933 1.83010 A17 1.96520 0.00107 -0.00033 0.00322 0.00288 1.96807 A18 1.86988 -0.00098 0.00140 -0.00277 -0.00137 1.86851 A19 1.87792 -0.00055 -0.00103 -0.00870 -0.00976 1.86816 A20 2.04236 0.00031 0.00107 0.00750 0.00857 2.05093 A21 1.89339 -0.00036 0.00065 -0.00608 -0.00547 1.88791 A22 1.88785 0.00066 -0.00098 0.00663 0.00568 1.89353 A23 1.85157 -0.00016 0.00045 -0.00465 -0.00426 1.84731 A24 1.90165 0.00005 -0.00022 0.00405 0.00383 1.90548 A25 1.93498 0.00129 -0.00095 0.00825 0.00728 1.94226 A26 1.95187 0.00033 0.00036 0.00285 0.00320 1.95508 A27 1.91658 0.00066 -0.00075 0.00323 0.00247 1.91905 A28 1.87074 -0.00022 -0.00109 -0.00132 -0.00244 1.86830 A29 1.88250 -0.00094 0.00050 -0.00606 -0.00558 1.87692 A30 1.90527 -0.00123 0.00200 -0.00760 -0.00560 1.89968 A31 1.91761 0.00038 0.00042 0.00143 0.00185 1.91946 A32 1.95404 -0.00064 0.00078 -0.00330 -0.00252 1.95151 A33 1.93824 0.00106 -0.00101 0.00603 0.00502 1.94326 A34 1.88285 -0.00011 -0.00034 -0.00466 -0.00501 1.87784 A35 1.89344 -0.00053 0.00005 -0.00057 -0.00054 1.89291 A36 1.87558 -0.00021 0.00009 0.00082 0.00092 1.87650 D1 -3.07931 0.00005 -0.00552 -0.03626 -0.04179 -3.12110 D2 -0.88821 -0.00006 -0.00558 -0.03220 -0.03777 -0.92599 D3 1.04550 -0.00046 -0.00412 -0.03808 -0.04218 1.00332 D4 -0.96878 -0.00010 -0.00605 -0.03978 -0.04585 -1.01463 D5 1.22231 -0.00021 -0.00611 -0.03572 -0.04183 1.18048 D6 -3.12716 -0.00061 -0.00464 -0.04161 -0.04624 3.10978 D7 1.11219 0.00023 -0.00554 -0.03285 -0.03840 1.07379 D8 -2.97990 0.00013 -0.00559 -0.02879 -0.03438 -3.01428 D9 -1.04618 -0.00028 -0.00413 -0.03468 -0.03879 -1.08497 D10 -2.64774 0.00001 -0.00437 -0.06492 -0.06930 -2.71704 D11 -0.66998 -0.00014 -0.00577 -0.07186 -0.07763 -0.74761 D12 1.34528 -0.00048 -0.00483 -0.07250 -0.07733 1.26794 D13 1.49865 -0.00081 -0.00462 -0.07070 -0.07532 1.42334 D14 -2.80677 -0.00095 -0.00602 -0.07763 -0.08365 -2.89042 D15 -0.79151 -0.00129 -0.00509 -0.07827 -0.08335 -0.87487 D16 -0.48402 0.00012 -0.00564 -0.06537 -0.07101 -0.55503 D17 1.49374 -0.00003 -0.00704 -0.07231 -0.07934 1.41440 D18 -2.77419 -0.00037 -0.00610 -0.07295 -0.07905 -2.85324 D19 2.90428 -0.00039 -0.00110 -0.03578 -0.03685 2.86743 D20 -1.25083 0.00026 -0.00246 -0.02880 -0.03128 -1.28210 D21 0.90825 0.00025 -0.00143 -0.02287 -0.02433 0.88392 D22 0.95672 -0.00067 0.00028 -0.03595 -0.03563 0.92109 D23 3.08479 -0.00002 -0.00108 -0.02897 -0.03005 3.05474 D24 -1.03931 -0.00003 -0.00005 -0.02304 -0.02311 -1.06242 D25 -1.07592 -0.00009 -0.00058 -0.02932 -0.02986 -1.10578 D26 1.05216 0.00056 -0.00194 -0.02234 -0.02428 1.02787 D27 -3.07195 0.00055 -0.00091 -0.01641 -0.01734 -3.08929 D28 -2.99963 -0.00047 -0.00210 -0.01510 -0.01720 -3.01684 D29 -0.90789 -0.00077 -0.00175 -0.02215 -0.02389 -0.93178 D30 1.18870 -0.00073 -0.00179 -0.01919 -0.02098 1.16772 D31 0.98225 0.00042 -0.00327 -0.02187 -0.02514 0.95711 D32 3.07399 0.00012 -0.00292 -0.02891 -0.03183 3.04216 D33 -1.11260 0.00016 -0.00296 -0.02595 -0.02892 -1.14152 D34 -1.03213 0.00034 -0.00264 -0.01193 -0.01457 -1.04670 D35 1.05962 0.00004 -0.00229 -0.01898 -0.02126 1.03835 D36 -3.12698 0.00008 -0.00233 -0.01601 -0.01835 3.13786 D37 -1.08903 -0.00028 0.03553 0.01137 0.04690 -1.04214 D38 0.99772 0.00054 0.03374 0.01718 0.05092 1.04865 D39 3.11565 -0.00034 0.03599 0.01168 0.04767 -3.11987 D40 1.03388 -0.00025 0.03414 0.01042 0.04457 1.07845 D41 3.12063 0.00056 0.03235 0.01623 0.04860 -3.11396 D42 -1.04463 -0.00031 0.03461 0.01073 0.04534 -0.99929 D43 3.03929 -0.00006 0.03404 0.01057 0.04459 3.08388 D44 -1.15714 0.00075 0.03225 0.01637 0.04862 -1.10852 D45 0.96078 -0.00012 0.03450 0.01088 0.04536 1.00614 Item Value Threshold Converged? Maximum Force 0.003318 0.000450 NO RMS Force 0.000722 0.000300 NO Maximum Displacement 0.212580 0.001800 NO RMS Displacement 0.054967 0.001200 NO Predicted change in Energy=-3.244437D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033984 -0.216565 -0.099968 2 6 0 -0.003256 0.131127 1.384950 3 6 0 1.370797 0.056304 2.082339 4 6 0 1.291696 -0.184637 3.608724 5 1 0 2.291847 -0.499016 3.937255 6 6 0 0.836510 0.986897 4.488376 7 1 0 1.506240 1.847732 4.382170 8 1 0 -0.168508 1.328744 4.227717 9 1 0 0.846575 0.688897 5.542349 10 1 0 0.632963 -1.046436 3.785981 11 1 0 1.800134 -0.872777 1.671249 12 6 0 2.327302 1.197560 1.710042 13 1 0 3.318137 1.010801 2.139522 14 1 0 2.448597 1.289420 0.625530 15 1 0 1.963377 2.160449 2.083710 16 35 0 -0.868404 1.938795 1.554136 17 1 0 -0.714232 -0.516539 1.902872 18 1 0 -0.957905 -0.128654 -0.550460 19 1 0 0.716254 0.440690 -0.647386 20 1 0 0.380040 -1.251204 -0.223881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525536 0.000000 3 C 2.573712 1.542716 0.000000 4 C 3.916281 2.592639 1.547307 0.000000 5 H 4.634317 3.489820 2.144161 1.098667 0.000000 6 C 4.810954 3.326981 2.634479 1.534104 2.151669 7 H 5.149604 3.769434 2.918352 2.185125 2.514429 8 H 4.599766 3.089161 2.931076 2.192184 3.078704 9 H 5.771994 4.279870 3.556213 2.167972 2.465010 10 H 4.018465 2.748887 2.159358 1.099111 1.753410 11 H 2.585945 2.083749 1.102959 2.117984 2.348673 12 C 3.245796 2.583499 1.534918 2.566699 2.800019 13 H 4.160217 3.517792 2.169440 2.773822 2.562160 14 H 2.936783 2.816015 2.191922 3.522883 3.767041 15 H 3.760480 2.911024 2.185996 2.876847 3.258263 16 Br 2.862856 2.011160 2.972674 3.660099 4.648587 17 H 2.158977 1.092337 2.169724 2.654022 3.629812 18 H 1.092939 2.173626 3.519757 4.728916 5.553165 19 H 1.094140 2.178053 2.833299 4.340120 4.938064 20 H 1.097992 2.155480 2.830164 4.081365 4.640673 6 7 8 9 10 6 C 0.000000 7 H 1.095835 0.000000 8 H 1.093098 1.760109 0.000000 9 H 1.095338 1.767504 1.779903 0.000000 10 H 2.160841 3.081275 2.545381 2.478273 0.000000 11 H 3.510437 3.851835 3.906121 4.281766 2.421681 12 C 3.160060 2.870041 3.547529 4.139791 3.495115 13 H 3.417040 3.002148 4.076560 4.217994 3.762075 14 H 4.196656 3.913066 4.452700 5.205978 4.329110 15 H 2.903355 2.364251 3.135830 3.921083 3.866761 16 Br 3.524572 3.693914 2.830204 4.517659 4.018313 17 H 3.368969 4.082547 3.017911 4.139443 2.375253 18 H 5.463904 5.857384 5.057483 6.406782 4.709342 19 H 5.166126 5.282071 5.033694 6.196081 4.676882 20 H 5.236681 5.664577 5.174337 6.101726 4.023045 11 12 13 14 15 11 H 0.000000 12 C 2.136752 0.000000 13 H 2.464037 1.095941 0.000000 14 H 2.487796 1.095133 1.768021 0.000000 15 H 3.065491 1.095091 1.777690 1.766471 0.000000 16 Br 3.878112 3.284246 4.327930 3.505209 2.889388 17 H 2.550018 3.496605 4.318422 3.859608 3.790588 18 H 3.618908 4.202535 5.178696 3.872743 4.551125 19 H 2.876815 2.953946 3.855085 2.311206 3.460026 20 H 2.398206 3.678088 4.397130 3.384552 4.412631 16 17 18 19 20 16 Br 0.000000 17 H 2.484763 0.000000 18 H 2.951555 2.495730 0.000000 19 H 3.098735 3.076750 1.770976 0.000000 20 H 3.859540 2.502047 1.776758 1.776204 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.128878 2.030997 -0.501041 2 6 0 -0.247981 0.793943 -0.645874 3 6 0 1.155755 0.946031 -0.024290 4 6 0 2.223940 0.012045 -0.641388 5 1 0 3.205549 0.399352 -0.335599 6 6 0 2.155269 -1.477807 -0.282084 7 1 0 2.250162 -1.631088 0.798820 8 1 0 1.208178 -1.929870 -0.587896 9 1 0 2.977061 -2.017127 -0.765362 10 1 0 2.185170 0.122011 -1.734297 11 1 0 1.451082 1.960790 -0.339828 12 6 0 1.168340 0.930223 1.510495 13 1 0 2.172440 1.168857 1.879173 14 1 0 0.477293 1.668576 1.930739 15 1 0 0.879706 -0.051196 1.901305 16 35 0 -1.273462 -0.762048 0.110462 17 1 0 -0.155939 0.521810 -1.699759 18 1 0 -2.116731 1.864918 -0.938168 19 1 0 -1.262996 2.305394 0.549607 20 1 0 -0.658461 2.876674 -1.019812 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0555657 1.2667985 0.9746295 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 541.8269439844 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 7.34D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/154432/Gau-2945610.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999867 0.014357 -0.006706 -0.003829 Ang= 1.87 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.18928015 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102400 0.000438325 0.000319627 2 6 0.000495883 -0.001362878 -0.000603892 3 6 -0.000442861 -0.000299128 -0.000145251 4 6 -0.000205715 0.000362625 0.000278238 5 1 0.000024380 -0.000296904 0.000067929 6 6 0.000671699 0.001095487 -0.001416393 7 1 0.000117442 -0.000118231 0.000611709 8 1 -0.000212503 -0.000734968 0.001027333 9 1 -0.000633867 0.000118909 0.000346362 10 1 -0.000038089 -0.000203943 0.000099610 11 1 0.000345930 0.000228609 -0.000182170 12 6 -0.000226194 0.001014086 0.000262057 13 1 -0.000042150 0.000263790 0.000132767 14 1 -0.000021635 -0.000245501 -0.000023240 15 1 0.000567818 -0.001061342 -0.000666655 16 35 -0.000041139 0.000746440 0.000264553 17 1 -0.000110006 0.000163579 -0.000148788 18 1 -0.000090181 -0.000092542 0.000037214 19 1 -0.000334340 -0.000007505 -0.000245722 20 1 0.000073128 -0.000008909 -0.000015290 ------------------------------------------------------------------- Cartesian Forces: Max 0.001416393 RMS 0.000482973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001347218 RMS 0.000347264 Search for a local minimum. Step number 17 out of a maximum of 110 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 16 17 DE= -3.79D-04 DEPred=-3.24D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-01 DXNew= 2.4063D+00 9.5999D-01 Trust test= 1.17D+00 RLast= 3.20D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 -1 1 1 1 1 1 1 0 0 1 1 0 1 0 Eigenvalues --- 0.00173 0.00248 0.00346 0.00441 0.00830 Eigenvalues --- 0.03402 0.04237 0.04868 0.05151 0.05229 Eigenvalues --- 0.05317 0.05481 0.05563 0.05632 0.05753 Eigenvalues --- 0.06306 0.09193 0.09423 0.10155 0.10782 Eigenvalues --- 0.13509 0.13697 0.14857 0.15670 0.15992 Eigenvalues --- 0.16000 0.16020 0.16034 0.16068 0.16136 Eigenvalues --- 0.16325 0.18208 0.19323 0.20254 0.21783 Eigenvalues --- 0.26927 0.28048 0.29269 0.30470 0.32752 Eigenvalues --- 0.33223 0.33843 0.33854 0.34028 0.34076 Eigenvalues --- 0.34222 0.34428 0.34460 0.34611 0.34786 Eigenvalues --- 0.34808 0.35491 0.41635 0.71044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 RFO step: Lambda=-1.84265398D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.61126 -0.61126 Iteration 1 RMS(Cart)= 0.03488171 RMS(Int)= 0.00078907 Iteration 2 RMS(Cart)= 0.00086140 RMS(Int)= 0.00001406 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00001406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88284 -0.00017 -0.00143 0.00112 -0.00031 2.88253 R2 2.06536 0.00006 0.00047 -0.00017 0.00031 2.06566 R3 2.06763 -0.00009 -0.00064 -0.00010 -0.00075 2.06688 R4 2.07490 0.00004 -0.00029 0.00042 0.00013 2.07503 R5 2.91531 0.00008 -0.00321 0.00002 -0.00318 2.91213 R6 3.80054 0.00071 -0.00065 0.00579 0.00514 3.80568 R7 2.06422 -0.00010 0.00079 -0.00057 0.00022 2.06443 R8 2.92399 0.00098 -0.00006 0.00451 0.00445 2.92843 R9 2.08429 0.00001 0.00079 -0.00016 0.00063 2.08492 R10 2.90057 0.00023 -0.00031 0.00068 0.00037 2.90094 R11 2.07618 0.00013 0.00065 -0.00028 0.00036 2.07654 R12 2.89904 0.00062 -0.00860 0.00255 -0.00605 2.89299 R13 2.07702 0.00020 0.00040 0.00020 0.00060 2.07762 R14 2.07083 -0.00008 0.00013 -0.00030 -0.00018 2.07065 R15 2.06566 -0.00028 0.00040 -0.00122 -0.00082 2.06484 R16 2.06989 0.00029 0.00037 0.00068 0.00105 2.07094 R17 2.07103 -0.00003 0.00003 0.00007 0.00010 2.07113 R18 2.06950 -0.00000 0.00004 -0.00001 0.00003 2.06953 R19 2.06942 -0.00135 -0.00321 0.00155 -0.00166 2.06776 A1 1.93984 -0.00017 -0.00456 0.00022 -0.00434 1.93550 A2 1.94476 0.00045 0.00262 0.00234 0.00496 1.94972 A3 1.90955 -0.00003 0.00041 0.00052 0.00091 1.91046 A4 1.88743 -0.00018 -0.00091 -0.00131 -0.00220 1.88523 A5 1.89158 0.00001 0.00042 -0.00107 -0.00065 1.89093 A6 1.88920 -0.00009 0.00214 -0.00084 0.00128 1.89048 A7 1.99020 0.00108 0.00841 0.00052 0.00894 1.99914 A8 1.87260 -0.00007 -0.00094 -0.00110 -0.00204 1.87056 A9 1.92013 -0.00039 -0.00429 0.00143 -0.00286 1.91726 A10 1.97003 -0.00076 -0.00209 -0.00300 -0.00510 1.96493 A11 1.91412 -0.00016 -0.00199 0.00058 -0.00140 1.91272 A12 1.78549 0.00020 -0.00016 0.00173 0.00154 1.78704 A13 1.99102 -0.00026 0.00175 0.00287 0.00461 1.99563 A14 1.79166 0.00030 0.00149 -0.00145 0.00005 1.79170 A15 1.99251 -0.00021 0.00059 -0.00236 -0.00179 1.99072 A16 1.83010 -0.00001 -0.00570 0.00168 -0.00402 1.82608 A17 1.96807 0.00051 0.00176 0.00057 0.00231 1.97039 A18 1.86851 -0.00035 -0.00083 -0.00148 -0.00231 1.86620 A19 1.86816 -0.00034 -0.00597 -0.00008 -0.00608 1.86208 A20 2.05093 0.00107 0.00524 0.00521 0.01044 2.06138 A21 1.88791 -0.00029 -0.00335 0.00104 -0.00235 1.88556 A22 1.89353 -0.00019 0.00347 -0.00358 -0.00008 1.89345 A23 1.84731 0.00005 -0.00260 -0.00012 -0.00278 1.84453 A24 1.90548 -0.00039 0.00234 -0.00289 -0.00054 1.90494 A25 1.94226 0.00051 0.00445 0.00062 0.00505 1.94732 A26 1.95508 0.00014 0.00196 -0.00078 0.00116 1.95624 A27 1.91905 0.00022 0.00151 -0.00165 -0.00014 1.91890 A28 1.86830 0.00022 -0.00149 0.00527 0.00374 1.87204 A29 1.87692 -0.00035 -0.00341 0.00065 -0.00276 1.87416 A30 1.89968 -0.00079 -0.00342 -0.00402 -0.00745 1.89223 A31 1.91946 0.00023 0.00113 0.00111 0.00224 1.92170 A32 1.95151 -0.00040 -0.00154 -0.00065 -0.00219 1.94933 A33 1.94326 0.00035 0.00307 -0.00191 0.00115 1.94441 A34 1.87784 0.00006 -0.00306 0.00191 -0.00115 1.87668 A35 1.89291 -0.00025 -0.00033 -0.00063 -0.00097 1.89194 A36 1.87650 -0.00001 0.00056 0.00026 0.00083 1.87733 D1 -3.12110 0.00006 -0.02554 -0.01639 -0.04194 3.12015 D2 -0.92599 -0.00022 -0.02309 -0.02078 -0.04386 -0.96985 D3 1.00332 -0.00021 -0.02579 -0.01866 -0.04443 0.95889 D4 -1.01463 0.00002 -0.02803 -0.01630 -0.04435 -1.05898 D5 1.18048 -0.00026 -0.02557 -0.02069 -0.04627 1.13421 D6 3.10978 -0.00025 -0.02827 -0.01857 -0.04684 3.06294 D7 1.07379 0.00017 -0.02347 -0.01553 -0.03901 1.03479 D8 -3.01428 -0.00012 -0.02102 -0.01992 -0.04093 -3.05521 D9 -1.08497 -0.00010 -0.02371 -0.01780 -0.04150 -1.12647 D10 -2.71704 0.00001 -0.04236 0.00695 -0.03542 -2.75246 D11 -0.74761 0.00006 -0.04745 0.00932 -0.03814 -0.78575 D12 1.26794 -0.00027 -0.04727 0.00559 -0.04168 1.22626 D13 1.42334 -0.00013 -0.04604 0.01043 -0.03561 1.38773 D14 -2.89042 -0.00009 -0.05113 0.01280 -0.03833 -2.92875 D15 -0.87487 -0.00042 -0.05095 0.00907 -0.04187 -0.91674 D16 -0.55503 0.00016 -0.04341 0.00967 -0.03374 -0.58877 D17 1.41440 0.00021 -0.04850 0.01204 -0.03646 1.37793 D18 -2.85324 -0.00013 -0.04832 0.00831 -0.04001 -2.89324 D19 2.86743 -0.00004 -0.02253 0.01348 -0.00903 2.85840 D20 -1.28210 0.00018 -0.01912 0.01228 -0.00686 -1.28897 D21 0.88392 0.00021 -0.01487 0.01316 -0.00174 0.88218 D22 0.92109 -0.00027 -0.02178 0.01290 -0.00884 0.91224 D23 3.05474 -0.00004 -0.01837 0.01170 -0.00668 3.04806 D24 -1.06242 -0.00002 -0.01413 0.01259 -0.00156 -1.06398 D25 -1.10578 -0.00010 -0.01825 0.01338 -0.00483 -1.11061 D26 1.02787 0.00012 -0.01484 0.01218 -0.00267 1.02520 D27 -3.08929 0.00015 -0.01060 0.01306 0.00245 -3.08684 D28 -3.01684 -0.00012 -0.01052 -0.03376 -0.04428 -3.06111 D29 -0.93178 -0.00015 -0.01461 -0.03104 -0.04565 -0.97743 D30 1.16772 -0.00019 -0.01282 -0.03247 -0.04530 1.12242 D31 0.95711 -0.00004 -0.01537 -0.03623 -0.05160 0.90551 D32 3.04216 -0.00006 -0.01946 -0.03351 -0.05297 2.98919 D33 -1.14152 -0.00011 -0.01768 -0.03494 -0.05262 -1.19414 D34 -1.04670 -0.00009 -0.00891 -0.03767 -0.04657 -1.09327 D35 1.03835 -0.00011 -0.01300 -0.03495 -0.04794 0.99041 D36 3.13786 -0.00015 -0.01122 -0.03638 -0.04759 3.09026 D37 -1.04214 -0.00023 0.02867 -0.00933 0.01933 -1.02281 D38 1.04865 0.00050 0.03113 -0.00270 0.02843 1.07708 D39 -3.11987 -0.00026 0.02914 -0.00947 0.01967 -3.10020 D40 1.07845 -0.00007 0.02724 -0.00865 0.01860 1.09705 D41 -3.11396 0.00066 0.02971 -0.00203 0.02770 -3.08626 D42 -0.99929 -0.00010 0.02772 -0.00879 0.01894 -0.98035 D43 3.08388 -0.00032 0.02726 -0.01226 0.01498 3.09886 D44 -1.10852 0.00041 0.02972 -0.00563 0.02408 -1.08444 D45 1.00614 -0.00035 0.02773 -0.01240 0.01532 1.02146 Item Value Threshold Converged? Maximum Force 0.001347 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.131753 0.001800 NO RMS Displacement 0.034868 0.001200 NO Predicted change in Energy=-9.704045D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037501 -0.193847 -0.111217 2 6 0 -0.002119 0.120093 1.380971 3 6 0 1.365839 0.047792 2.086833 4 6 0 1.283465 -0.176984 3.617890 5 1 0 2.282144 -0.499455 3.943688 6 6 0 0.841602 0.996321 4.496399 7 1 0 1.504213 1.860829 4.377149 8 1 0 -0.171547 1.329089 4.258266 9 1 0 0.870972 0.704527 5.552323 10 1 0 0.619936 -1.034309 3.800833 11 1 0 1.793263 -0.888877 1.690329 12 6 0 2.330129 1.177923 1.700153 13 1 0 3.305856 1.019033 2.173350 14 1 0 2.491420 1.219699 0.617754 15 1 0 1.948389 2.153855 2.015009 16 35 0 -0.884596 1.918553 1.587076 17 1 0 -0.708328 -0.546279 1.881639 18 1 0 -0.964177 -0.146669 -0.546286 19 1 0 0.676086 0.507775 -0.655475 20 1 0 0.432100 -1.207483 -0.261456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525370 0.000000 3 C 2.579592 1.541032 0.000000 4 C 3.931787 2.597073 1.549659 0.000000 5 H 4.644790 3.488441 2.141729 1.098860 0.000000 6 C 4.826304 3.344479 2.642071 1.530904 2.148953 7 H 5.149599 3.778397 2.924346 2.185838 2.522699 8 H 4.631999 3.125573 2.953032 2.189840 3.076221 9 H 5.794605 4.301632 3.561715 2.165467 2.455339 10 H 4.043482 2.752332 2.159887 1.099430 1.751974 11 H 2.609854 2.082575 1.103293 2.117115 2.338435 12 C 3.227841 2.580749 1.535113 2.570796 2.801669 13 H 4.168030 3.518332 2.171281 2.758119 2.547133 14 H 2.924248 2.830083 2.190546 3.522881 3.749816 15 H 3.699194 2.888370 2.186327 2.905884 3.297158 16 Br 2.862987 2.013878 2.968831 3.635377 4.629106 17 H 2.156837 1.092452 2.167301 2.667993 3.632790 18 H 1.093101 2.170492 3.521379 4.732143 5.551840 19 H 1.093746 2.181139 2.864890 4.370291 4.974559 20 H 1.098061 2.156054 2.821710 4.103179 4.648355 6 7 8 9 10 6 C 0.000000 7 H 1.095741 0.000000 8 H 1.092664 1.762116 0.000000 9 H 1.095893 1.766087 1.775249 0.000000 10 H 2.157871 3.081544 2.534037 2.480784 0.000000 11 H 3.511931 3.855312 3.920989 4.278382 2.419107 12 C 3.172962 2.883540 3.581226 4.146379 3.497369 13 H 3.386683 2.968377 4.066367 4.176725 3.752211 14 H 4.220863 3.939375 4.511838 5.219313 4.326084 15 H 2.953331 2.421334 3.194772 3.971646 3.888232 16 Br 3.506342 3.673452 2.826864 4.503228 3.985440 17 H 3.408646 4.113038 3.074654 4.187198 2.384484 18 H 5.476855 5.862014 5.088206 6.425367 4.711132 19 H 5.177633 5.276727 5.053502 6.213972 4.715915 20 H 5.259433 5.663976 5.217900 6.135831 4.070316 11 12 13 14 15 11 H 0.000000 12 C 2.135411 0.000000 13 H 2.482210 1.095995 0.000000 14 H 2.466563 1.095147 1.767329 0.000000 15 H 3.063935 1.094214 1.776403 1.766310 0.000000 16 Br 3.881140 3.300875 4.325822 3.581265 2.874769 17 H 2.532179 3.498290 4.318446 3.867101 3.790338 18 H 3.627230 4.201605 5.195043 3.893982 4.509511 19 H 2.949834 2.955324 3.896066 2.328816 3.385236 20 H 2.400780 3.624994 4.375401 3.302275 4.333592 16 17 18 19 20 16 Br 0.000000 17 H 2.488621 0.000000 18 H 2.970304 2.473857 0.000000 19 H 3.074907 3.076455 1.769373 0.000000 20 H 3.863011 2.516073 1.776526 1.776763 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.158923 2.021283 -0.493299 2 6 0 -0.261869 0.797768 -0.651594 3 6 0 1.147939 0.955515 -0.049650 4 6 0 2.209349 -0.000898 -0.649755 5 1 0 3.192166 0.400779 -0.366524 6 6 0 2.155870 -1.478324 -0.252240 7 1 0 2.246212 -1.607308 0.832127 8 1 0 1.220233 -1.952483 -0.558296 9 1 0 2.987070 -2.020773 -0.716820 10 1 0 2.159726 0.079807 -1.745095 11 1 0 1.448412 1.958550 -0.397344 12 6 0 1.173166 0.988314 1.484906 13 1 0 2.191131 1.183868 1.840871 14 1 0 0.527076 1.777632 1.883520 15 1 0 0.834999 0.038575 1.910278 16 35 0 -1.259211 -0.774228 0.116418 17 1 0 -0.181400 0.530931 -1.707896 18 1 0 -2.133555 1.852986 -0.958744 19 1 0 -1.324794 2.267912 0.559288 20 1 0 -0.688095 2.885571 -0.980192 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0418398 1.2779187 0.9738903 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 541.8217403149 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 7.34D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/154432/Gau-2945610.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999969 0.006756 -0.001928 -0.003599 Ang= 0.90 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.18938248 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008095 0.000271176 0.000274554 2 6 -0.000027190 -0.000702135 -0.000166074 3 6 0.000206626 -0.000262429 0.000189682 4 6 0.000467630 -0.001463018 -0.001178448 5 1 -0.000010722 -0.000147176 0.000097923 6 6 -0.000207859 0.002061590 0.000020995 7 1 0.000131365 -0.000022414 0.000106218 8 1 -0.000136628 -0.000287423 0.000469444 9 1 -0.000266519 -0.000130508 0.000120008 10 1 -0.000076056 -0.000054048 0.000087510 11 1 0.000116001 0.000194515 -0.000146832 12 6 0.000047903 0.000678119 0.000227544 13 1 -0.000095396 0.000079546 0.000043994 14 1 -0.000101649 -0.000138096 -0.000044153 15 1 0.000218108 -0.000531469 -0.000148797 16 35 -0.000166822 0.000143508 0.000004273 17 1 -0.000110974 0.000339212 0.000074013 18 1 -0.000043367 -0.000036249 -0.000029307 19 1 0.000020963 0.000039109 0.000006761 20 1 0.000026491 -0.000031809 -0.000009309 ------------------------------------------------------------------- Cartesian Forces: Max 0.002061590 RMS 0.000419070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001795954 RMS 0.000223780 Search for a local minimum. Step number 18 out of a maximum of 110 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 16 17 18 DE= -1.02D-04 DEPred=-9.70D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 2.4063D+00 7.0944D-01 Trust test= 1.05D+00 RLast= 2.36D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 -1 1 1 1 1 1 1 0 0 1 1 0 1 0 Eigenvalues --- 0.00159 0.00255 0.00340 0.00445 0.00868 Eigenvalues --- 0.03377 0.04189 0.04884 0.05159 0.05212 Eigenvalues --- 0.05303 0.05440 0.05545 0.05607 0.05752 Eigenvalues --- 0.06372 0.08672 0.09408 0.10228 0.10929 Eigenvalues --- 0.13491 0.13665 0.14992 0.15702 0.15962 Eigenvalues --- 0.16012 0.16020 0.16035 0.16080 0.16147 Eigenvalues --- 0.16271 0.18329 0.19483 0.20708 0.22612 Eigenvalues --- 0.26903 0.28031 0.29496 0.30528 0.32118 Eigenvalues --- 0.33239 0.33844 0.33856 0.34022 0.34061 Eigenvalues --- 0.34205 0.34428 0.34463 0.34612 0.34790 Eigenvalues --- 0.34796 0.35162 0.42014 0.72097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 RFO step: Lambda=-2.61585046D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01893 0.09020 -0.10913 Iteration 1 RMS(Cart)= 0.00664190 RMS(Int)= 0.00002072 Iteration 2 RMS(Cart)= 0.00002577 RMS(Int)= 0.00000392 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88253 -0.00028 -0.00026 -0.00072 -0.00098 2.88155 R2 2.06566 0.00005 0.00009 0.00004 0.00013 2.06579 R3 2.06688 0.00003 -0.00013 0.00023 0.00010 2.06698 R4 2.07503 0.00004 -0.00005 0.00018 0.00013 2.07516 R5 2.91213 0.00018 -0.00063 0.00104 0.00041 2.91254 R6 3.80568 0.00020 -0.00002 0.00198 0.00196 3.80763 R7 2.06443 -0.00010 0.00014 -0.00043 -0.00028 2.06415 R8 2.92843 -0.00026 0.00007 -0.00121 -0.00114 2.92729 R9 2.08492 -0.00007 0.00015 -0.00033 -0.00018 2.08474 R10 2.90094 0.00009 -0.00005 0.00041 0.00037 2.90131 R11 2.07654 0.00006 0.00012 -0.00000 0.00012 2.07666 R12 2.89299 0.00180 -0.00165 0.00404 0.00239 2.89538 R13 2.07762 0.00010 0.00008 0.00021 0.00029 2.07791 R14 2.07065 0.00005 0.00002 0.00000 0.00002 2.07067 R15 2.06484 -0.00006 0.00006 -0.00010 -0.00005 2.06479 R16 2.07094 0.00014 0.00009 0.00039 0.00047 2.07141 R17 2.07113 -0.00008 0.00001 -0.00016 -0.00015 2.07098 R18 2.06953 0.00002 0.00001 0.00013 0.00014 2.06967 R19 2.06776 -0.00059 -0.00060 -0.00129 -0.00189 2.06587 A1 1.93550 0.00004 -0.00090 0.00108 0.00019 1.93569 A2 1.94972 -0.00005 0.00056 -0.00046 0.00010 1.94982 A3 1.91046 0.00000 0.00009 -0.00022 -0.00014 1.91032 A4 1.88523 0.00001 -0.00020 0.00025 0.00005 1.88528 A5 1.89093 -0.00002 0.00006 -0.00023 -0.00017 1.89076 A6 1.89048 0.00001 0.00041 -0.00044 -0.00004 1.89044 A7 1.99914 -0.00014 0.00167 -0.00131 0.00036 1.99950 A8 1.87056 -0.00007 -0.00021 -0.00068 -0.00088 1.86968 A9 1.91726 0.00017 -0.00082 0.00258 0.00176 1.91902 A10 1.96493 0.00013 -0.00047 -0.00032 -0.00080 1.96413 A11 1.91272 0.00005 -0.00038 0.00189 0.00151 1.91423 A12 1.78704 -0.00014 0.00000 -0.00220 -0.00220 1.78483 A13 1.99563 -0.00023 0.00040 -0.00205 -0.00165 1.99398 A14 1.79170 0.00006 0.00027 0.00131 0.00159 1.79329 A15 1.99072 0.00012 0.00007 -0.00043 -0.00037 1.99035 A16 1.82608 0.00014 -0.00109 0.00316 0.00207 1.82815 A17 1.97039 0.00005 0.00036 -0.00036 -0.00001 1.97037 A18 1.86620 -0.00012 -0.00019 -0.00097 -0.00117 1.86504 A19 1.86208 0.00018 -0.00118 0.00236 0.00117 1.86326 A20 2.06138 -0.00045 0.00113 -0.00289 -0.00175 2.05962 A21 1.88556 0.00020 -0.00064 0.00174 0.00109 1.88664 A22 1.89345 0.00011 0.00062 -0.00027 0.00036 1.89382 A23 1.84453 -0.00010 -0.00052 0.00020 -0.00033 1.84420 A24 1.90494 0.00010 0.00041 -0.00081 -0.00040 1.90454 A25 1.94732 0.00007 0.00089 0.00035 0.00124 1.94855 A26 1.95624 0.00017 0.00037 -0.00013 0.00023 1.95647 A27 1.91890 -0.00013 0.00027 -0.00197 -0.00170 1.91720 A28 1.87204 0.00013 -0.00020 0.00263 0.00242 1.87447 A29 1.87416 0.00005 -0.00066 0.00103 0.00037 1.87452 A30 1.89223 -0.00029 -0.00075 -0.00183 -0.00258 1.88965 A31 1.92170 0.00007 0.00024 -0.00002 0.00022 1.92192 A32 1.94933 -0.00025 -0.00032 -0.00149 -0.00180 1.94752 A33 1.94441 0.00003 0.00057 -0.00021 0.00035 1.94476 A34 1.87668 0.00011 -0.00057 0.00110 0.00053 1.87721 A35 1.89194 -0.00005 -0.00008 0.00006 -0.00002 1.89192 A36 1.87733 0.00010 0.00012 0.00066 0.00078 1.87811 D1 3.12015 0.00001 -0.00535 0.00358 -0.00178 3.11838 D2 -0.96985 0.00003 -0.00495 0.00170 -0.00325 -0.97310 D3 0.95889 -0.00009 -0.00544 0.00001 -0.00544 0.95345 D4 -1.05898 0.00003 -0.00584 0.00433 -0.00152 -1.06050 D5 1.13421 0.00004 -0.00544 0.00244 -0.00300 1.13121 D6 3.06294 -0.00008 -0.00593 0.00075 -0.00518 3.05776 D7 1.03479 0.00001 -0.00493 0.00333 -0.00160 1.03319 D8 -3.05521 0.00003 -0.00453 0.00145 -0.00308 -3.05829 D9 -1.12647 -0.00009 -0.00502 -0.00024 -0.00526 -1.13173 D10 -2.75246 -0.00014 -0.00823 0.00025 -0.00798 -2.76044 D11 -0.78575 -0.00004 -0.00919 0.00386 -0.00533 -0.79108 D12 1.22626 -0.00010 -0.00923 0.00330 -0.00594 1.22032 D13 1.38773 -0.00005 -0.00889 0.00246 -0.00643 1.38130 D14 -2.92875 0.00006 -0.00985 0.00607 -0.00378 -2.93252 D15 -0.91674 -0.00000 -0.00989 0.00551 -0.00438 -0.92112 D16 -0.58877 0.00003 -0.00839 0.00419 -0.00420 -0.59297 D17 1.37793 0.00013 -0.00935 0.00780 -0.00155 1.37639 D18 -2.89324 0.00007 -0.00938 0.00724 -0.00215 -2.89539 D19 2.85840 0.00001 -0.00419 -0.00166 -0.00584 2.85256 D20 -1.28897 -0.00001 -0.00354 -0.00207 -0.00562 -1.29458 D21 0.88218 -0.00005 -0.00269 -0.00385 -0.00654 0.87563 D22 0.91224 -0.00004 -0.00406 -0.00414 -0.00819 0.90405 D23 3.04806 -0.00005 -0.00341 -0.00455 -0.00796 3.04010 D24 -1.06398 -0.00009 -0.00255 -0.00633 -0.00889 -1.07287 D25 -1.11061 0.00000 -0.00335 -0.00469 -0.00803 -1.11864 D26 1.02520 -0.00002 -0.00270 -0.00510 -0.00780 1.01741 D27 -3.08684 -0.00006 -0.00185 -0.00687 -0.00873 -3.09556 D28 -3.06111 -0.00010 -0.00272 -0.00547 -0.00818 -3.06929 D29 -0.97743 -0.00008 -0.00347 -0.00506 -0.00853 -0.98597 D30 1.12242 -0.00010 -0.00315 -0.00539 -0.00854 1.11388 D31 0.90551 0.00007 -0.00372 -0.00166 -0.00538 0.90013 D32 2.98919 0.00010 -0.00448 -0.00125 -0.00573 2.98346 D33 -1.19414 0.00008 -0.00415 -0.00158 -0.00573 -1.19987 D34 -1.09327 -0.00005 -0.00247 -0.00469 -0.00716 -1.10043 D35 0.99041 -0.00003 -0.00323 -0.00429 -0.00752 0.98290 D36 3.09026 -0.00005 -0.00290 -0.00461 -0.00752 3.08275 D37 -1.02281 -0.00008 0.00548 0.00176 0.00724 -1.01557 D38 1.07708 0.00024 0.00609 0.00528 0.01138 1.08846 D39 -3.10020 -0.00010 0.00557 0.00153 0.00711 -3.09309 D40 1.09705 -0.00008 0.00522 0.00264 0.00785 1.10490 D41 -3.08626 0.00025 0.00583 0.00616 0.01200 -3.07426 D42 -0.98035 -0.00009 0.00531 0.00241 0.00772 -0.97263 D43 3.09886 -0.00009 0.00515 0.00231 0.00745 3.10631 D44 -1.08444 0.00024 0.00576 0.00584 0.01160 -1.07285 D45 1.02146 -0.00011 0.00524 0.00208 0.00732 1.02878 Item Value Threshold Converged? Maximum Force 0.001796 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.019932 0.001800 NO RMS Displacement 0.006642 0.001200 NO Predicted change in Energy=-1.289214D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038808 -0.189778 -0.112056 2 6 0 -0.001987 0.115226 1.381425 3 6 0 1.366191 0.044144 2.087458 4 6 0 1.281369 -0.178564 3.618073 5 1 0 2.277543 -0.506597 3.946193 6 6 0 0.844746 1.000566 4.493602 7 1 0 1.507479 1.864145 4.368332 8 1 0 -0.170371 1.331319 4.261225 9 1 0 0.878614 0.711917 5.550515 10 1 0 0.612244 -1.031389 3.802575 11 1 0 1.796394 -0.891176 1.691039 12 6 0 2.328942 1.175930 1.701013 13 1 0 3.302412 1.022925 2.180567 14 1 0 2.495556 1.211350 0.619117 15 1 0 1.942465 2.151321 2.008193 16 35 0 -0.889403 1.911409 1.596121 17 1 0 -0.707935 -0.553319 1.879232 18 1 0 -0.963260 -0.145686 -0.546721 19 1 0 0.673512 0.518322 -0.652554 20 1 0 0.438828 -1.200477 -0.268122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524853 0.000000 3 C 2.579636 1.541247 0.000000 4 C 3.931660 2.595364 1.549057 0.000000 5 H 4.645610 3.487256 2.142143 1.098922 0.000000 6 C 4.824784 3.344612 2.641246 1.532167 2.150373 7 H 5.142905 3.776086 2.921430 2.187847 2.528165 8 H 4.634985 3.130573 2.956875 2.191105 3.077250 9 H 5.795087 4.302651 3.560395 2.165524 2.452677 10 H 4.044932 2.748450 2.160286 1.099582 1.751929 11 H 2.613851 2.083957 1.103198 2.118143 2.337761 12 C 3.224451 2.580786 1.535307 2.570444 2.806131 13 H 4.168678 3.518749 2.171551 2.755833 2.550927 14 H 2.921196 2.832017 2.189488 3.521342 3.750774 15 H 3.687832 2.884339 2.185994 2.908113 3.306455 16 Br 2.862591 2.014913 2.969139 3.628847 4.625920 17 H 2.157548 1.092303 2.168482 2.668584 3.631472 18 H 1.093169 2.170223 3.521544 4.731274 5.551517 19 H 1.093797 2.180792 2.865713 4.369600 4.977133 20 H 1.098128 2.155550 2.820964 4.105691 4.650031 6 7 8 9 10 6 C 0.000000 7 H 1.095754 0.000000 8 H 1.092639 1.763677 0.000000 9 H 1.096143 1.766539 1.773780 0.000000 10 H 2.158800 3.083123 2.530857 2.483014 0.000000 11 H 3.512646 3.852683 3.926004 4.278759 2.424966 12 C 3.167356 2.874550 3.581257 4.139737 3.497981 13 H 3.375019 2.952246 4.060107 4.162700 3.753415 14 H 4.216780 3.931800 4.515142 5.213695 4.325638 15 H 2.950675 2.417010 3.195721 3.968842 3.888308 16 Br 3.497471 3.665028 2.820690 4.494652 3.972838 17 H 3.414719 4.116772 3.084595 4.194791 2.381317 18 H 5.476097 5.856767 5.091814 6.426839 4.709890 19 H 5.171538 5.264603 5.051567 6.209477 4.717366 20 H 5.261499 5.659561 5.224567 6.140618 4.077896 11 12 13 14 15 11 H 0.000000 12 C 2.134626 0.000000 13 H 2.484252 1.095914 0.000000 14 H 2.461393 1.095222 1.767666 0.000000 15 H 3.062467 1.093212 1.775513 1.766065 0.000000 16 Br 3.882910 3.302979 4.324614 3.592014 2.871730 17 H 2.534014 3.499240 4.319517 3.868371 3.788974 18 H 3.630291 4.199710 5.196124 3.894115 4.499673 19 H 2.956345 2.951639 3.897732 2.327506 3.369941 20 H 2.403532 3.619023 4.374895 3.291540 4.321699 16 17 18 19 20 16 Br 0.000000 17 H 2.487562 0.000000 18 H 2.971340 2.473177 0.000000 19 H 3.072447 3.076808 1.769499 0.000000 20 H 3.863086 2.518930 1.776528 1.776833 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.161027 2.021574 -0.487144 2 6 0 -0.263243 0.800172 -0.652484 3 6 0 1.148621 0.957162 -0.054623 4 6 0 2.204259 -0.004403 -0.655123 5 1 0 3.190142 0.397354 -0.382622 6 6 0 2.149830 -1.479565 -0.244672 7 1 0 2.239819 -1.600677 0.840644 8 1 0 1.215817 -1.957081 -0.550382 9 1 0 2.981497 -2.025012 -0.705484 10 1 0 2.147117 0.066944 -1.750899 11 1 0 1.450743 1.959139 -0.403636 12 6 0 1.177551 0.992747 1.479999 13 1 0 2.197962 1.179277 1.833547 14 1 0 0.539622 1.789767 1.876633 15 1 0 0.831336 0.048242 1.907968 16 35 0 -1.256823 -0.774971 0.116670 17 1 0 -0.187693 0.533394 -1.709010 18 1 0 -2.136434 1.854485 -0.951558 19 1 0 -1.325128 2.263548 0.566854 20 1 0 -0.691952 2.888475 -0.971226 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0407775 1.2815648 0.9748669 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 541.9870612383 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 7.34D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/154432/Gau-2945610.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000646 -0.000709 0.000101 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2808.18939669 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031627 0.000073531 0.000079924 2 6 0.000096472 -0.000203955 -0.000142088 3 6 0.000009237 -0.000069880 0.000149371 4 6 0.000307901 -0.001036032 -0.000715647 5 1 -0.000022362 -0.000007090 0.000064357 6 6 -0.000187896 0.001209039 0.000398380 7 1 0.000034985 -0.000090250 0.000048518 8 1 0.000048327 -0.000157300 0.000252394 9 1 -0.000124954 -0.000042985 0.000045587 10 1 -0.000001371 0.000026589 0.000061238 11 1 -0.000055376 0.000047921 -0.000115504 12 6 0.000132962 0.000041217 -0.000096108 13 1 -0.000038859 0.000029201 0.000014898 14 1 -0.000007693 -0.000029838 0.000025992 15 1 -0.000022421 0.000026509 0.000011774 16 35 -0.000148689 0.000089847 -0.000131304 17 1 0.000008243 0.000132768 0.000058600 18 1 -0.000000969 -0.000022793 -0.000019793 19 1 -0.000016265 0.000002156 0.000040363 20 1 0.000020356 -0.000018655 -0.000030951 ------------------------------------------------------------------- Cartesian Forces: Max 0.001209039 RMS 0.000248476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001201770 RMS 0.000144000 Search for a local minimum. Step number 19 out of a maximum of 110 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 16 17 18 19 DE= -1.42D-05 DEPred=-1.29D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.63D-02 DXNew= 2.4063D+00 1.3899D-01 Trust test= 1.10D+00 RLast= 4.63D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 -1 1 1 1 1 1 1 0 0 1 1 0 1 0 Eigenvalues --- 0.00162 0.00244 0.00348 0.00468 0.00820 Eigenvalues --- 0.03381 0.04242 0.04840 0.05147 0.05219 Eigenvalues --- 0.05327 0.05459 0.05550 0.05654 0.05784 Eigenvalues --- 0.06357 0.07701 0.09410 0.10246 0.10798 Eigenvalues --- 0.13447 0.13636 0.14944 0.15701 0.15958 Eigenvalues --- 0.16015 0.16031 0.16038 0.16073 0.16148 Eigenvalues --- 0.16442 0.18198 0.19441 0.20690 0.22443 Eigenvalues --- 0.27242 0.27978 0.29526 0.30538 0.33228 Eigenvalues --- 0.33406 0.33827 0.33871 0.34045 0.34091 Eigenvalues --- 0.34281 0.34429 0.34474 0.34665 0.34754 Eigenvalues --- 0.34816 0.36597 0.42683 0.67125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 RFO step: Lambda=-8.09188061D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42875 -0.31103 -0.22234 0.10461 Iteration 1 RMS(Cart)= 0.00249974 RMS(Int)= 0.00000581 Iteration 2 RMS(Cart)= 0.00000549 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88155 -0.00007 -0.00021 -0.00023 -0.00045 2.88111 R2 2.06579 0.00001 0.00001 0.00004 0.00005 2.06584 R3 2.06698 -0.00003 0.00006 -0.00011 -0.00005 2.06693 R4 2.07516 0.00003 0.00012 0.00003 0.00015 2.07531 R5 2.91254 0.00012 0.00035 -0.00008 0.00027 2.91281 R6 3.80763 0.00013 0.00155 -0.00007 0.00148 3.80911 R7 2.06415 -0.00006 -0.00023 -0.00005 -0.00028 2.06388 R8 2.92729 0.00016 0.00005 -0.00032 -0.00028 2.92702 R9 2.08474 -0.00002 -0.00014 0.00002 -0.00012 2.08462 R10 2.90131 0.00010 0.00025 0.00031 0.00056 2.90187 R11 2.07666 0.00000 -0.00002 -0.00004 -0.00005 2.07661 R12 2.89538 0.00120 0.00178 0.00119 0.00297 2.89835 R13 2.07791 -0.00001 0.00013 -0.00018 -0.00005 2.07786 R14 2.07067 -0.00006 -0.00003 -0.00032 -0.00035 2.07032 R15 2.06479 -0.00014 -0.00019 -0.00005 -0.00023 2.06455 R16 2.07141 0.00005 0.00026 -0.00004 0.00023 2.07164 R17 2.07098 -0.00003 -0.00006 -0.00008 -0.00014 2.07083 R18 2.06967 -0.00003 0.00006 -0.00014 -0.00008 2.06959 R19 2.06587 0.00004 -0.00046 0.00030 -0.00016 2.06571 A1 1.93569 0.00004 0.00035 0.00014 0.00049 1.93618 A2 1.94982 -0.00006 0.00018 -0.00080 -0.00062 1.94920 A3 1.91032 0.00004 -0.00002 0.00036 0.00035 1.91067 A4 1.88528 0.00001 -0.00008 0.00016 0.00007 1.88535 A5 1.89076 -0.00003 -0.00022 0.00009 -0.00013 1.89063 A6 1.89044 0.00000 -0.00023 0.00006 -0.00017 1.89028 A7 1.99950 -0.00013 -0.00023 0.00010 -0.00014 1.99936 A8 1.86968 -0.00018 -0.00046 -0.00012 -0.00058 1.86910 A9 1.91902 0.00012 0.00115 0.00020 0.00135 1.92037 A10 1.96413 0.00029 -0.00058 0.00118 0.00060 1.96473 A11 1.91423 -0.00004 0.00082 -0.00056 0.00026 1.91448 A12 1.78483 -0.00006 -0.00074 -0.00089 -0.00162 1.78322 A13 1.99398 0.00018 -0.00046 0.00003 -0.00043 1.99354 A14 1.79329 -0.00010 0.00043 -0.00107 -0.00064 1.79265 A15 1.99035 -0.00006 -0.00047 0.00049 0.00002 1.99037 A16 1.82815 -0.00002 0.00139 -0.00027 0.00111 1.82926 A17 1.97037 -0.00005 -0.00003 0.00048 0.00044 1.97082 A18 1.86504 0.00004 -0.00063 0.00010 -0.00053 1.86451 A19 1.86326 -0.00003 0.00081 -0.00002 0.00080 1.86405 A20 2.05962 0.00022 -0.00042 -0.00021 -0.00063 2.05900 A21 1.88664 -0.00002 0.00076 0.00061 0.00138 1.88802 A22 1.89382 -0.00013 -0.00045 -0.00021 -0.00067 1.89315 A23 1.84420 0.00002 -0.00002 0.00004 0.00002 1.84422 A24 1.90454 -0.00008 -0.00063 -0.00018 -0.00081 1.90373 A25 1.94855 -0.00001 0.00036 0.00002 0.00038 1.94894 A26 1.95647 0.00010 -0.00010 0.00022 0.00012 1.95659 A27 1.91720 -0.00004 -0.00100 -0.00027 -0.00127 1.91593 A28 1.87447 0.00007 0.00173 0.00050 0.00223 1.87670 A29 1.87452 0.00003 0.00042 0.00016 0.00058 1.87511 A30 1.88965 -0.00015 -0.00140 -0.00064 -0.00204 1.88761 A31 1.92192 0.00002 0.00016 -0.00002 0.00014 1.92206 A32 1.94752 -0.00003 -0.00077 0.00017 -0.00059 1.94693 A33 1.94476 -0.00002 -0.00024 -0.00000 -0.00024 1.94452 A34 1.87721 0.00002 0.00061 -0.00018 0.00043 1.87764 A35 1.89192 -0.00001 -0.00007 0.00001 -0.00005 1.89187 A36 1.87811 0.00002 0.00033 0.00002 0.00035 1.87846 D1 3.11838 -0.00007 -0.00133 -0.00135 -0.00268 3.11570 D2 -0.97310 0.00008 -0.00261 0.00016 -0.00245 -0.97555 D3 0.95345 -0.00002 -0.00315 -0.00084 -0.00399 0.94946 D4 -1.06050 -0.00007 -0.00108 -0.00160 -0.00267 -1.06317 D5 1.13121 0.00008 -0.00236 -0.00008 -0.00244 1.12877 D6 3.05776 -0.00002 -0.00290 -0.00108 -0.00398 3.05378 D7 1.03319 -0.00009 -0.00126 -0.00178 -0.00304 1.03015 D8 -3.05829 0.00006 -0.00254 -0.00027 -0.00281 -3.06110 D9 -1.13173 -0.00003 -0.00308 -0.00127 -0.00435 -1.13609 D10 -2.76044 0.00001 -0.00034 0.00159 0.00125 -2.75920 D11 -0.79108 0.00000 0.00134 0.00066 0.00200 -0.78908 D12 1.22032 -0.00003 0.00064 0.00036 0.00100 1.22133 D13 1.38130 0.00012 0.00093 0.00072 0.00165 1.38295 D14 -2.93252 0.00011 0.00262 -0.00021 0.00241 -2.93012 D15 -0.92112 0.00007 0.00191 -0.00050 0.00141 -0.91971 D16 -0.59297 0.00004 0.00166 0.00148 0.00314 -0.58984 D17 1.37639 0.00003 0.00334 0.00054 0.00389 1.38028 D18 -2.89539 -0.00000 0.00264 0.00025 0.00289 -2.89250 D19 2.85256 -0.00005 0.00029 -0.00192 -0.00164 2.85092 D20 -1.29458 -0.00009 0.00006 -0.00237 -0.00231 -1.29689 D21 0.87563 -0.00005 -0.00047 -0.00224 -0.00270 0.87293 D22 0.90405 0.00001 -0.00082 -0.00051 -0.00134 0.90272 D23 3.04010 -0.00004 -0.00106 -0.00095 -0.00200 3.03810 D24 -1.07287 0.00000 -0.00158 -0.00082 -0.00240 -1.07526 D25 -1.11864 -0.00001 -0.00089 -0.00070 -0.00160 -1.12024 D26 1.01741 -0.00005 -0.00112 -0.00115 -0.00226 1.01514 D27 -3.09556 -0.00001 -0.00164 -0.00102 -0.00266 -3.09822 D28 -3.06929 0.00007 -0.00692 0.00101 -0.00591 -3.07520 D29 -0.98597 0.00009 -0.00653 0.00088 -0.00565 -0.99162 D30 1.11388 0.00009 -0.00680 0.00102 -0.00578 1.10810 D31 0.90013 -0.00008 -0.00575 0.00002 -0.00573 0.89440 D32 2.98346 -0.00007 -0.00536 -0.00011 -0.00548 2.97798 D33 -1.19987 -0.00007 -0.00563 0.00002 -0.00560 -1.20548 D34 -1.10043 -0.00005 -0.00703 0.00004 -0.00699 -1.10742 D35 0.98290 -0.00004 -0.00664 -0.00010 -0.00674 0.97616 D36 3.08275 -0.00004 -0.00691 0.00004 -0.00687 3.07588 D37 -1.01557 -0.00002 0.00047 -0.00080 -0.00033 -1.01590 D38 1.08846 0.00013 0.00290 0.00000 0.00290 1.09136 D39 -3.09309 -0.00002 0.00038 -0.00085 -0.00047 -3.09356 D40 1.10490 -0.00001 0.00089 -0.00116 -0.00027 1.10463 D41 -3.07426 0.00014 0.00332 -0.00035 0.00296 -3.07130 D42 -0.97263 -0.00001 0.00080 -0.00120 -0.00040 -0.97303 D43 3.10631 -0.00010 0.00029 -0.00132 -0.00102 3.10528 D44 -1.07285 0.00005 0.00272 -0.00052 0.00220 -1.07064 D45 1.02878 -0.00009 0.00020 -0.00136 -0.00116 1.02762 Item Value Threshold Converged? Maximum Force 0.001202 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.008630 0.001800 NO RMS Displacement 0.002500 0.001200 NO Predicted change in Energy=-3.999813D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038601 -0.190276 -0.112022 2 6 0 -0.002115 0.115238 1.381116 3 6 0 1.366278 0.044125 2.087038 4 6 0 1.281015 -0.179765 3.617309 5 1 0 2.276408 -0.509429 3.946064 6 6 0 0.846178 1.001198 4.494007 7 1 0 1.510537 1.863424 4.369664 8 1 0 -0.169165 1.332262 4.263651 9 1 0 0.879246 0.710711 5.550566 10 1 0 0.610122 -1.031005 3.802548 11 1 0 1.796527 -0.890366 1.688895 12 6 0 2.328902 1.176579 1.701053 13 1 0 3.300566 1.026921 2.185133 14 1 0 2.499467 1.208530 0.619709 15 1 0 1.939311 2.152057 2.003690 16 35 0 -0.890088 1.912227 1.594118 17 1 0 -0.708760 -0.551382 1.880190 18 1 0 -0.963630 -0.148953 -0.546646 19 1 0 0.671398 0.519439 -0.652587 20 1 0 0.441350 -1.199949 -0.268269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524617 0.000000 3 C 2.579445 1.541390 0.000000 4 C 3.930854 2.594997 1.548911 0.000000 5 H 4.645181 3.487240 2.142601 1.098894 0.000000 6 C 4.825691 3.345836 2.641967 1.533739 2.151230 7 H 5.144881 3.778319 2.922506 2.189370 2.529116 8 H 4.637651 3.133379 2.958806 2.192488 3.077908 9 H 5.795116 4.302987 3.560556 2.166067 2.452596 10 H 4.044418 2.748098 2.161169 1.099555 1.751898 11 H 2.612228 2.083527 1.103135 2.118841 2.338849 12 C 3.225061 2.581171 1.535605 2.570948 2.808105 13 H 4.171200 3.519277 2.171861 2.754233 2.551499 14 H 2.923689 2.834244 2.189294 3.521021 3.750437 15 H 3.684489 2.881903 2.186021 2.911101 3.312093 16 Br 2.862498 2.015696 2.970515 3.630897 4.628473 17 H 2.158206 1.092156 2.168686 2.667374 3.630541 18 H 1.093193 2.170385 3.521653 4.730528 5.550877 19 H 1.093773 2.180125 2.866064 4.369499 4.978174 20 H 1.098207 2.155655 2.819696 4.104087 4.648103 6 7 8 9 10 6 C 0.000000 7 H 1.095567 0.000000 8 H 1.092515 1.764872 0.000000 9 H 1.096264 1.766863 1.772467 0.000000 10 H 2.159557 3.083843 2.530797 2.482251 0.000000 11 H 3.514233 3.853787 3.928536 4.279878 2.427934 12 C 3.166989 2.874537 3.582107 4.139720 3.499130 13 H 3.369803 2.945525 4.056169 4.157994 3.753608 14 H 4.217408 3.933069 4.518321 5.214047 4.326153 15 H 2.953149 2.421774 3.197681 3.972599 3.890310 16 Br 3.500564 3.670019 2.825332 4.497518 3.973714 17 H 3.414729 4.117530 3.085476 4.193602 2.380115 18 H 5.477813 5.860142 5.095501 6.427379 4.708524 19 H 5.172046 5.266256 5.053378 6.209580 4.717611 20 H 5.261958 5.660198 5.227153 6.140131 4.077815 11 12 13 14 15 11 H 0.000000 12 C 2.134440 0.000000 13 H 2.486840 1.095838 0.000000 14 H 2.458180 1.095179 1.767850 0.000000 15 H 3.061996 1.093127 1.775350 1.766187 0.000000 16 Br 3.883479 3.303711 4.323730 3.596351 2.868931 17 H 2.535345 3.499333 4.319575 3.870249 3.786306 18 H 3.628472 4.201185 5.198910 3.898229 4.497324 19 H 2.955673 2.952757 3.901630 2.331399 3.365835 20 H 2.400591 3.617868 4.376442 3.290156 4.317595 16 17 18 19 20 16 Br 0.000000 17 H 2.486782 0.000000 18 H 2.972665 2.473144 0.000000 19 H 3.070143 3.076760 1.769545 0.000000 20 H 3.863528 2.521759 1.776529 1.776772 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159592 2.021970 -0.487031 2 6 0 -0.262385 0.800438 -0.652373 3 6 0 1.149467 0.956953 -0.053989 4 6 0 2.204848 -0.003774 -0.655902 5 1 0 3.191180 0.397764 -0.384824 6 6 0 2.151423 -1.480242 -0.244146 7 1 0 2.243283 -1.601147 0.840848 8 1 0 1.218500 -1.959039 -0.550736 9 1 0 2.982856 -2.024653 -0.706886 10 1 0 2.146796 0.066024 -1.751703 11 1 0 1.450488 1.959792 -0.401273 12 6 0 1.178105 0.990879 1.480973 13 1 0 2.199342 1.171133 1.835155 14 1 0 0.544336 1.791171 1.877566 15 1 0 0.826395 0.047911 1.907631 16 35 0 -1.258252 -0.774473 0.116348 17 1 0 -0.186862 0.531969 -1.708321 18 1 0 -2.134168 1.856871 -0.953951 19 1 0 -1.325666 2.261643 0.567158 20 1 0 -0.688845 2.889777 -0.968037 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0408511 1.2801109 0.9742081 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 541.8500674720 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 7.34D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/154432/Gau-2945610.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000209 0.000079 0.000215 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2808.18940172 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019322 -0.000009474 -0.000015318 2 6 0.000054062 0.000055291 -0.000052176 3 6 -0.000053900 0.000001616 0.000072961 4 6 0.000147116 -0.000336920 -0.000265203 5 1 -0.000004242 0.000008645 0.000020477 6 6 -0.000102733 0.000303112 0.000329758 7 1 -0.000000160 -0.000007234 -0.000013502 8 1 0.000058434 -0.000001988 0.000011443 9 1 0.000009377 0.000014603 0.000009188 10 1 -0.000000714 0.000022468 -0.000038421 11 1 -0.000025011 -0.000027509 -0.000006376 12 6 -0.000026072 -0.000088570 -0.000023177 13 1 0.000011690 -0.000008269 -0.000006225 14 1 0.000013986 0.000005994 0.000006483 15 1 -0.000034239 0.000079815 0.000028689 16 35 -0.000040698 -0.000008019 -0.000073902 17 1 0.000019619 -0.000021259 0.000013089 18 1 0.000009259 0.000006978 0.000004816 19 1 -0.000007236 -0.000000764 0.000001247 20 1 -0.000009215 0.000011484 -0.000003851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336920 RMS 0.000088408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443951 RMS 0.000062656 Search for a local minimum. Step number 20 out of a maximum of 110 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 16 17 18 19 20 DE= -5.02D-06 DEPred=-4.00D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 2.4063D+00 7.2464D-02 Trust test= 1.26D+00 RLast= 2.42D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 1 1 1 0 0 1 1 0 1 0 Eigenvalues --- 0.00161 0.00241 0.00344 0.00479 0.00773 Eigenvalues --- 0.03374 0.04306 0.04813 0.05145 0.05215 Eigenvalues --- 0.05327 0.05520 0.05563 0.05663 0.05765 Eigenvalues --- 0.06301 0.07838 0.09412 0.10252 0.10628 Eigenvalues --- 0.13460 0.13747 0.14860 0.15702 0.15928 Eigenvalues --- 0.16014 0.16019 0.16041 0.16087 0.16135 Eigenvalues --- 0.16453 0.18258 0.19410 0.20484 0.22465 Eigenvalues --- 0.27472 0.28071 0.29408 0.30472 0.33221 Eigenvalues --- 0.33577 0.33842 0.33869 0.34045 0.34124 Eigenvalues --- 0.34337 0.34431 0.34487 0.34642 0.34746 Eigenvalues --- 0.34832 0.37131 0.43052 0.55237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 RFO step: Lambda=-1.27477515D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20357 -0.10887 -0.12348 0.04432 -0.01554 Iteration 1 RMS(Cart)= 0.00190047 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88111 0.00001 -0.00021 0.00020 -0.00001 2.88110 R2 2.06584 -0.00001 0.00002 -0.00005 -0.00003 2.06581 R3 2.06693 -0.00000 0.00000 -0.00001 -0.00000 2.06693 R4 2.07531 -0.00001 0.00003 -0.00005 -0.00002 2.07530 R5 2.91281 0.00004 0.00010 -0.00015 -0.00004 2.91276 R6 3.80911 0.00000 0.00032 -0.00014 0.00018 3.80929 R7 2.06388 0.00001 -0.00007 0.00005 -0.00002 2.06386 R8 2.92702 0.00005 -0.00029 0.00016 -0.00013 2.92689 R9 2.08462 0.00002 -0.00004 0.00008 0.00004 2.08466 R10 2.90187 -0.00003 0.00013 -0.00019 -0.00006 2.90182 R11 2.07661 -0.00000 0.00001 -0.00002 -0.00002 2.07659 R12 2.89835 0.00044 0.00079 0.00028 0.00106 2.89941 R13 2.07786 -0.00002 0.00001 -0.00010 -0.00009 2.07777 R14 2.07032 -0.00001 -0.00006 -0.00003 -0.00009 2.07023 R15 2.06455 -0.00005 -0.00002 -0.00005 -0.00007 2.06448 R16 2.07164 0.00000 0.00007 -0.00003 0.00004 2.07168 R17 2.07083 0.00001 -0.00005 0.00004 -0.00001 2.07083 R18 2.06959 -0.00001 -0.00000 -0.00001 -0.00002 2.06957 R19 2.06571 0.00009 -0.00025 0.00030 0.00006 2.06577 A1 1.93618 -0.00000 0.00013 -0.00011 0.00001 1.93619 A2 1.94920 -0.00000 -0.00019 0.00012 -0.00007 1.94914 A3 1.91067 0.00001 0.00004 0.00010 0.00014 1.91081 A4 1.88535 -0.00000 0.00006 -0.00011 -0.00005 1.88530 A5 1.89063 -0.00000 -0.00001 -0.00001 -0.00002 1.89061 A6 1.89028 -0.00000 -0.00002 -0.00000 -0.00002 1.89026 A7 1.99936 -0.00002 -0.00004 0.00011 0.00007 1.99943 A8 1.86910 -0.00010 -0.00017 -0.00009 -0.00025 1.86885 A9 1.92037 0.00002 0.00041 -0.00016 0.00025 1.92062 A10 1.96473 0.00013 0.00014 -0.00001 0.00013 1.96486 A11 1.91448 -0.00004 0.00018 -0.00030 -0.00011 1.91437 A12 1.78322 0.00000 -0.00059 0.00050 -0.00009 1.78313 A13 1.99354 0.00018 -0.00033 0.00065 0.00032 1.99386 A14 1.79265 -0.00007 0.00006 -0.00040 -0.00034 1.79231 A15 1.99037 -0.00006 0.00004 -0.00023 -0.00020 1.99018 A16 1.82926 -0.00004 0.00039 -0.00026 0.00013 1.82940 A17 1.97082 -0.00008 0.00007 -0.00013 -0.00006 1.97075 A18 1.86451 0.00006 -0.00017 0.00032 0.00015 1.86466 A19 1.86405 -0.00002 0.00030 -0.00006 0.00023 1.86428 A20 2.05900 0.00016 -0.00046 0.00044 -0.00002 2.05897 A21 1.88802 -0.00008 0.00037 -0.00016 0.00021 1.88823 A22 1.89315 -0.00009 -0.00001 -0.00047 -0.00048 1.89267 A23 1.84422 0.00003 -0.00001 0.00012 0.00011 1.84433 A24 1.90373 -0.00000 -0.00013 0.00010 -0.00003 1.90370 A25 1.94894 -0.00002 0.00016 -0.00029 -0.00013 1.94881 A26 1.95659 0.00001 0.00006 -0.00021 -0.00015 1.95644 A27 1.91593 0.00002 -0.00038 0.00021 -0.00017 1.91576 A28 1.87670 -0.00000 0.00054 0.00000 0.00054 1.87724 A29 1.87511 -0.00000 0.00015 0.00004 0.00019 1.87530 A30 1.88761 -0.00001 -0.00053 0.00026 -0.00027 1.88734 A31 1.92206 -0.00000 0.00001 0.00005 0.00006 1.92212 A32 1.94693 0.00002 -0.00027 0.00026 -0.00001 1.94692 A33 1.94452 -0.00001 0.00003 -0.00018 -0.00015 1.94437 A34 1.87764 -0.00001 0.00009 -0.00008 0.00001 1.87765 A35 1.89187 0.00000 0.00001 0.00001 0.00002 1.89189 A36 1.87846 -0.00000 0.00014 -0.00006 0.00008 1.87854 D1 3.11570 -0.00004 -0.00016 -0.00026 -0.00041 3.11528 D2 -0.97555 0.00004 -0.00013 -0.00027 -0.00040 -0.97594 D3 0.94946 0.00001 -0.00070 0.00019 -0.00051 0.94895 D4 -1.06317 -0.00004 -0.00012 -0.00039 -0.00051 -1.06368 D5 1.12877 0.00004 -0.00010 -0.00040 -0.00050 1.12828 D6 3.05378 0.00000 -0.00067 0.00006 -0.00061 3.05317 D7 1.03015 -0.00004 -0.00024 -0.00024 -0.00049 1.02966 D8 -3.06110 0.00004 -0.00022 -0.00025 -0.00047 -3.06157 D9 -1.13609 0.00000 -0.00079 0.00020 -0.00059 -1.13667 D10 -2.75920 0.00000 -0.00056 -0.00019 -0.00075 -2.75994 D11 -0.78908 -0.00000 -0.00021 -0.00045 -0.00065 -0.78974 D12 1.22133 0.00000 -0.00036 -0.00041 -0.00077 1.22055 D13 1.38295 0.00005 -0.00042 -0.00015 -0.00056 1.38239 D14 -2.93012 0.00004 -0.00006 -0.00040 -0.00047 -2.93058 D15 -0.91971 0.00005 -0.00022 -0.00037 -0.00059 -0.92030 D16 -0.58984 -0.00001 0.00011 -0.00057 -0.00046 -0.59029 D17 1.38028 -0.00002 0.00046 -0.00082 -0.00036 1.37992 D18 -2.89250 -0.00001 0.00031 -0.00079 -0.00048 -2.89298 D19 2.85092 -0.00003 -0.00120 -0.00126 -0.00246 2.84846 D20 -1.29689 -0.00006 -0.00129 -0.00163 -0.00292 -1.29981 D21 0.87293 -0.00001 -0.00150 -0.00129 -0.00279 0.87014 D22 0.90272 -0.00001 -0.00135 -0.00093 -0.00228 0.90044 D23 3.03810 -0.00004 -0.00144 -0.00130 -0.00274 3.03536 D24 -1.07526 0.00001 -0.00164 -0.00097 -0.00261 -1.07788 D25 -1.12024 -0.00002 -0.00141 -0.00109 -0.00250 -1.12274 D26 1.01514 -0.00005 -0.00150 -0.00146 -0.00296 1.01218 D27 -3.09822 -0.00000 -0.00171 -0.00113 -0.00284 -3.10105 D28 -3.07520 0.00007 -0.00097 0.00036 -0.00061 -3.07582 D29 -0.99162 0.00006 -0.00102 0.00045 -0.00057 -0.99219 D30 1.10810 0.00007 -0.00101 0.00043 -0.00058 1.10753 D31 0.89440 -0.00006 -0.00058 -0.00024 -0.00082 0.89358 D32 2.97798 -0.00006 -0.00063 -0.00015 -0.00077 2.97721 D33 -1.20548 -0.00006 -0.00062 -0.00017 -0.00078 -1.20626 D34 -1.10742 -0.00000 -0.00099 -0.00005 -0.00104 -1.10846 D35 0.97616 -0.00001 -0.00103 0.00004 -0.00099 0.97517 D36 3.07588 -0.00000 -0.00102 0.00002 -0.00100 3.07488 D37 -1.01590 0.00001 0.00079 -0.00131 -0.00052 -1.01642 D38 1.09136 -0.00001 0.00164 -0.00166 -0.00002 1.09134 D39 -3.09356 0.00001 0.00075 -0.00132 -0.00057 -3.09413 D40 1.10463 0.00001 0.00085 -0.00147 -0.00062 1.10401 D41 -3.07130 -0.00000 0.00170 -0.00182 -0.00012 -3.07141 D42 -0.97303 0.00002 0.00081 -0.00148 -0.00067 -0.97370 D43 3.10528 -0.00000 0.00076 -0.00152 -0.00076 3.10452 D44 -1.07064 -0.00002 0.00161 -0.00187 -0.00026 -1.07090 D45 1.02762 -0.00000 0.00072 -0.00153 -0.00081 1.02681 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.008203 0.001800 NO RMS Displacement 0.001900 0.001200 NO Predicted change in Energy=-6.355724D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039261 -0.190268 -0.112756 2 6 0 -0.002414 0.114231 1.380558 3 6 0 1.365636 0.043803 2.087163 4 6 0 1.280199 -0.180083 3.617355 5 1 0 2.274926 -0.511679 3.946153 6 6 0 0.848171 1.002230 4.494606 7 1 0 1.514878 1.862618 4.370522 8 1 0 -0.166413 1.335588 4.264393 9 1 0 0.880290 0.711191 5.551067 10 1 0 0.607516 -1.029795 3.802840 11 1 0 1.796289 -0.890502 1.688963 12 6 0 2.327682 1.176797 1.701440 13 1 0 3.299072 1.028195 2.186389 14 1 0 2.499095 1.208368 0.620229 15 1 0 1.936943 2.152068 2.003368 16 35 0 -0.892090 1.910452 1.593823 17 1 0 -0.708760 -0.553106 1.879079 18 1 0 -0.962830 -0.149897 -0.547755 19 1 0 0.671334 0.520666 -0.652563 20 1 0 0.443364 -1.199290 -0.269651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524612 0.000000 3 C 2.579477 1.541367 0.000000 4 C 3.931127 2.595184 1.548842 0.000000 5 H 4.645023 3.487165 2.142711 1.098884 0.000000 6 C 4.827439 3.348035 2.642372 1.534302 2.151360 7 H 5.146996 3.781391 2.923027 2.189740 2.528844 8 H 4.640040 3.136099 2.959090 2.192853 3.077956 9 H 5.796451 4.304494 3.560841 2.166457 2.452788 10 H 4.044702 2.747410 2.161228 1.099507 1.751924 11 H 2.612214 2.083250 1.103155 2.118900 2.338270 12 C 3.224445 2.580961 1.535575 2.570812 2.809354 13 H 4.170981 3.519163 2.171877 2.753807 2.552813 14 H 2.923051 2.834216 2.189255 3.520834 3.751077 15 H 3.683166 2.881281 2.185908 2.911219 3.314241 16 Br 2.862316 2.015792 2.970705 3.630959 4.629273 17 H 2.158377 1.092147 2.168575 2.667716 3.629999 18 H 1.093180 2.170381 3.521658 4.730776 5.550600 19 H 1.093771 2.180070 2.866279 4.369664 4.978497 20 H 1.098199 2.155747 2.819653 4.104618 4.647626 6 7 8 9 10 6 C 0.000000 7 H 1.095519 0.000000 8 H 1.092478 1.765152 0.000000 9 H 1.096286 1.766967 1.772283 0.000000 10 H 2.159995 3.084091 2.531212 2.482283 0.000000 11 H 3.514682 3.853520 3.929442 4.280224 2.429210 12 C 3.165629 2.873152 3.579728 4.139004 3.499129 13 H 3.366817 2.941097 4.052429 4.155966 3.754026 14 H 4.216496 3.932101 4.516752 5.213528 4.326252 15 H 2.951918 2.421846 3.194210 3.972254 3.889695 16 Br 3.502560 3.675029 2.826486 4.498815 3.971603 17 H 3.418200 4.121599 3.090474 4.196072 2.379217 18 H 5.480195 5.863336 5.098796 6.429167 4.708279 19 H 5.172671 5.267237 5.053946 6.210071 4.717904 20 H 5.263906 5.661681 5.230200 6.141791 4.079321 11 12 13 14 15 11 H 0.000000 12 C 2.134539 0.000000 13 H 2.487406 1.095836 0.000000 14 H 2.457923 1.095169 1.767847 0.000000 15 H 3.062003 1.093157 1.775383 1.766255 0.000000 16 Br 3.883526 3.304053 4.323812 3.597351 2.868716 17 H 2.534808 3.499157 4.319453 3.870120 3.785916 18 H 3.628242 4.200770 5.198775 3.897948 4.496216 19 H 2.956292 2.952173 3.901569 2.331017 3.364106 20 H 2.400401 3.616856 4.375945 3.288577 4.316132 16 17 18 19 20 16 Br 0.000000 17 H 2.486785 0.000000 18 H 2.972608 2.473187 0.000000 19 H 3.069535 3.076826 1.769501 0.000000 20 H 3.863479 2.522297 1.776500 1.776751 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.160971 2.021675 -0.485174 2 6 0 -0.263254 0.800753 -0.652192 3 6 0 1.148943 0.957387 -0.054715 4 6 0 2.204383 -0.002817 -0.657182 5 1 0 3.190809 0.400268 -0.388795 6 6 0 2.154088 -1.479126 -0.242378 7 1 0 2.249098 -1.597737 0.842548 8 1 0 1.221173 -1.959739 -0.546008 9 1 0 2.985035 -2.023135 -0.706518 10 1 0 2.144016 0.064784 -1.752948 11 1 0 1.449204 1.960441 -0.402103 12 6 0 1.178278 0.991033 1.480211 13 1 0 2.199730 1.170760 1.834032 14 1 0 0.545013 1.791508 1.877213 15 1 0 0.826332 0.048050 1.906718 16 35 0 -1.258218 -0.775102 0.116018 17 1 0 -0.188258 0.532954 -1.708339 18 1 0 -2.135638 1.856645 -0.951896 19 1 0 -1.326798 2.259997 0.569359 20 1 0 -0.690900 2.890329 -0.965294 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0411146 1.2796960 0.9738143 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 541.8089471744 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 7.34D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/154432/Gau-2945610.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000044 -0.000097 -0.000272 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2808.18940278 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007830 -0.000018291 -0.000017543 2 6 0.000023154 0.000086638 -0.000023492 3 6 -0.000039077 0.000010548 0.000020727 4 6 0.000079250 -0.000113335 -0.000079244 5 1 -0.000000291 -0.000002465 -0.000004524 6 6 -0.000079213 0.000035459 0.000211559 7 1 -0.000007254 0.000015043 -0.000016012 8 1 0.000051508 0.000035415 -0.000030425 9 1 0.000037271 0.000020619 -0.000007773 10 1 -0.000012583 0.000006752 -0.000032747 11 1 -0.000011486 -0.000021562 0.000012530 12 6 -0.000012058 -0.000079388 -0.000018063 13 1 0.000015353 -0.000006030 -0.000006604 14 1 0.000016630 0.000010686 0.000004008 15 1 -0.000020631 0.000064638 0.000019311 16 35 -0.000029125 -0.000021050 -0.000036839 17 1 0.000010656 -0.000031709 -0.000004722 18 1 0.000000023 0.000007680 0.000006946 19 1 -0.000007046 -0.000003275 0.000000588 20 1 -0.000007250 0.000003625 0.000002319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211559 RMS 0.000043753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175348 RMS 0.000033422 Search for a local minimum. Step number 21 out of a maximum of 110 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 16 17 18 19 20 21 DE= -1.06D-06 DEPred=-6.36D-07 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 9.03D-03 DXNew= 2.4063D+00 2.7085D-02 Trust test= 1.67D+00 RLast= 9.03D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 0 0 1 1 0 1 ITU= 0 Eigenvalues --- 0.00156 0.00209 0.00333 0.00413 0.00793 Eigenvalues --- 0.03385 0.04335 0.04814 0.05101 0.05289 Eigenvalues --- 0.05322 0.05516 0.05544 0.05612 0.05749 Eigenvalues --- 0.06338 0.08943 0.09421 0.10250 0.11028 Eigenvalues --- 0.13474 0.13615 0.14964 0.15707 0.15976 Eigenvalues --- 0.15997 0.16025 0.16045 0.16129 0.16202 Eigenvalues --- 0.16348 0.18295 0.18755 0.20190 0.22590 Eigenvalues --- 0.27265 0.28071 0.28594 0.30475 0.33191 Eigenvalues --- 0.33411 0.33846 0.33897 0.34063 0.34077 Eigenvalues --- 0.34182 0.34433 0.34495 0.34599 0.34835 Eigenvalues --- 0.34848 0.35811 0.41705 0.46795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 RFO step: Lambda=-1.08612710D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.85932 -2.00000 0.09418 0.04829 0.00937 RFO-DIIS coefs: -0.01116 Iteration 1 RMS(Cart)= 0.00384213 RMS(Int)= 0.00000599 Iteration 2 RMS(Cart)= 0.00000768 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88110 0.00001 0.00006 -0.00001 0.00005 2.88115 R2 2.06581 -0.00000 -0.00005 0.00003 -0.00002 2.06579 R3 2.06693 -0.00001 -0.00002 -0.00001 -0.00003 2.06690 R4 2.07530 -0.00000 -0.00006 0.00005 -0.00001 2.07528 R5 2.91276 0.00004 -0.00020 0.00004 -0.00017 2.91260 R6 3.80929 -0.00001 0.00003 -0.00010 -0.00006 3.80923 R7 2.06386 0.00001 0.00004 0.00001 0.00004 2.06390 R8 2.92689 0.00004 -0.00014 0.00013 -0.00001 2.92687 R9 2.08466 0.00001 0.00011 -0.00003 0.00009 2.08475 R10 2.90182 -0.00001 -0.00021 0.00015 -0.00006 2.90176 R11 2.07659 -0.00000 -0.00002 0.00000 -0.00002 2.07657 R12 2.89941 0.00018 0.00128 -0.00033 0.00095 2.90036 R13 2.07777 -0.00000 -0.00016 0.00011 -0.00005 2.07772 R14 2.07023 0.00001 -0.00012 0.00009 -0.00002 2.07021 R15 2.06448 -0.00003 -0.00009 0.00002 -0.00007 2.06441 R16 2.07168 -0.00001 0.00003 -0.00008 -0.00004 2.07164 R17 2.07083 0.00001 0.00002 0.00002 0.00003 2.07086 R18 2.06957 -0.00000 -0.00003 0.00001 -0.00001 2.06956 R19 2.06577 0.00007 0.00015 0.00010 0.00025 2.06602 A1 1.93619 -0.00001 -0.00014 -0.00005 -0.00019 1.93600 A2 1.94914 0.00001 0.00001 0.00007 0.00008 1.94921 A3 1.91081 -0.00000 0.00023 -0.00012 0.00011 1.91091 A4 1.88530 -0.00000 -0.00012 0.00007 -0.00006 1.88524 A5 1.89061 0.00000 -0.00000 0.00002 0.00002 1.89063 A6 1.89026 0.00000 0.00003 0.00002 0.00004 1.89030 A7 1.99943 -0.00001 0.00030 -0.00011 0.00019 1.99962 A8 1.86885 -0.00005 -0.00037 0.00034 -0.00004 1.86881 A9 1.92062 -0.00000 0.00011 -0.00034 -0.00023 1.92039 A10 1.96486 0.00009 0.00014 0.00020 0.00034 1.96520 A11 1.91437 -0.00002 -0.00036 -0.00005 -0.00040 1.91397 A12 1.78313 -0.00000 0.00016 -0.00003 0.00013 1.78325 A13 1.99386 0.00009 0.00076 -0.00026 0.00050 1.99436 A14 1.79231 -0.00004 -0.00059 0.00001 -0.00058 1.79173 A15 1.99018 -0.00001 -0.00035 0.00033 -0.00002 1.99016 A16 1.82940 -0.00003 -0.00012 -0.00014 -0.00025 1.82914 A17 1.97075 -0.00005 -0.00014 0.00010 -0.00004 1.97071 A18 1.86466 0.00003 0.00038 -0.00008 0.00029 1.86495 A19 1.86428 -0.00003 0.00015 -0.00016 -0.00002 1.86427 A20 2.05897 0.00010 0.00024 -0.00009 0.00015 2.05912 A21 1.88823 -0.00006 0.00007 -0.00005 0.00002 1.88825 A22 1.89267 -0.00005 -0.00075 0.00037 -0.00038 1.89229 A23 1.84433 0.00002 0.00016 -0.00002 0.00013 1.84447 A24 1.90370 0.00000 0.00012 -0.00003 0.00009 1.90380 A25 1.94881 -0.00001 -0.00026 -0.00002 -0.00028 1.94853 A26 1.95644 0.00001 -0.00027 0.00009 -0.00018 1.95626 A27 1.91576 0.00002 -0.00003 0.00006 0.00003 1.91579 A28 1.87724 -0.00003 0.00056 -0.00043 0.00013 1.87737 A29 1.87530 -0.00001 0.00019 -0.00011 0.00008 1.87538 A30 1.88734 0.00002 -0.00017 0.00041 0.00025 1.88759 A31 1.92212 -0.00000 0.00011 0.00000 0.00011 1.92223 A32 1.94692 0.00003 0.00012 0.00012 0.00024 1.94716 A33 1.94437 0.00000 -0.00021 0.00005 -0.00016 1.94421 A34 1.87765 -0.00002 -0.00012 -0.00006 -0.00019 1.87747 A35 1.89189 -0.00000 0.00003 -0.00008 -0.00004 1.89185 A36 1.87854 -0.00001 0.00007 -0.00004 0.00003 1.87857 D1 3.11528 -0.00003 -0.00085 -0.00010 -0.00095 3.11433 D2 -0.97594 0.00003 -0.00074 0.00034 -0.00040 -0.97635 D3 0.94895 0.00000 -0.00069 0.00031 -0.00038 0.94858 D4 -1.06368 -0.00003 -0.00110 -0.00001 -0.00110 -1.06479 D5 1.12828 0.00003 -0.00099 0.00043 -0.00055 1.12772 D6 3.05317 0.00000 -0.00094 0.00041 -0.00053 3.05264 D7 1.02966 -0.00003 -0.00090 -0.00002 -0.00093 1.02873 D8 -3.06157 0.00003 -0.00080 0.00042 -0.00038 -3.06195 D9 -1.13667 0.00001 -0.00074 0.00039 -0.00035 -1.13702 D10 -2.75994 0.00002 -0.00203 0.00022 -0.00182 -2.76176 D11 -0.78974 0.00000 -0.00218 -0.00006 -0.00224 -0.79197 D12 1.22055 0.00001 -0.00224 -0.00000 -0.00225 1.21831 D13 1.38239 0.00003 -0.00188 -0.00031 -0.00220 1.38020 D14 -2.93058 0.00001 -0.00203 -0.00058 -0.00261 -2.93320 D15 -0.92030 0.00002 -0.00209 -0.00053 -0.00262 -0.92292 D16 -0.59029 -0.00001 -0.00195 -0.00035 -0.00230 -0.59259 D17 1.37992 -0.00003 -0.00209 -0.00062 -0.00272 1.37720 D18 -2.89298 -0.00002 -0.00216 -0.00057 -0.00273 -2.89571 D19 2.84846 -0.00003 -0.00450 -0.00086 -0.00536 2.84310 D20 -1.29981 -0.00005 -0.00520 -0.00057 -0.00577 -1.30558 D21 0.87014 -0.00002 -0.00478 -0.00073 -0.00551 0.86463 D22 0.90044 -0.00001 -0.00408 -0.00067 -0.00475 0.89569 D23 3.03536 -0.00003 -0.00478 -0.00038 -0.00516 3.03020 D24 -1.07788 0.00000 -0.00437 -0.00054 -0.00490 -1.08278 D25 -1.12274 -0.00001 -0.00440 -0.00054 -0.00493 -1.12767 D26 1.01218 -0.00002 -0.00510 -0.00025 -0.00535 1.00684 D27 -3.10105 0.00001 -0.00468 -0.00041 -0.00509 -3.10614 D28 -3.07582 0.00004 -0.00020 -0.00040 -0.00061 -3.07642 D29 -0.99219 0.00003 -0.00021 -0.00040 -0.00061 -0.99280 D30 1.10753 0.00004 -0.00018 -0.00034 -0.00052 1.10701 D31 0.89358 -0.00004 -0.00085 -0.00044 -0.00129 0.89229 D32 2.97721 -0.00004 -0.00085 -0.00044 -0.00129 2.97592 D33 -1.20626 -0.00003 -0.00082 -0.00038 -0.00120 -1.20746 D34 -1.10846 0.00000 -0.00086 -0.00028 -0.00114 -1.10961 D35 0.97517 -0.00000 -0.00087 -0.00028 -0.00115 0.97402 D36 3.07488 0.00000 -0.00084 -0.00022 -0.00105 3.07383 D37 -1.01642 0.00001 -0.00070 -0.00013 -0.00083 -1.01725 D38 1.09134 -0.00003 -0.00036 -0.00063 -0.00099 1.09035 D39 -3.09413 0.00002 -0.00076 -0.00002 -0.00077 -3.09491 D40 1.10401 0.00001 -0.00095 -0.00011 -0.00106 1.10295 D41 -3.07141 -0.00003 -0.00060 -0.00062 -0.00122 -3.07263 D42 -0.97370 0.00002 -0.00100 -0.00000 -0.00100 -0.97470 D43 3.10452 0.00001 -0.00110 0.00004 -0.00106 3.10347 D44 -1.07090 -0.00003 -0.00075 -0.00046 -0.00121 -1.07212 D45 1.02681 0.00002 -0.00115 0.00015 -0.00100 1.02581 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.015510 0.001800 NO RMS Displacement 0.003842 0.001200 NO Predicted change in Energy=-5.010681D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040560 -0.189941 -0.114223 2 6 0 -0.003033 0.112270 1.379529 3 6 0 1.364304 0.043428 2.087479 4 6 0 1.278348 -0.180293 3.617659 5 1 0 2.271777 -0.516049 3.946128 6 6 0 0.851878 1.004105 4.495701 7 1 0 1.523085 1.861035 4.372051 8 1 0 -0.160879 1.342621 4.265147 9 1 0 0.882291 0.712411 5.552008 10 1 0 0.602090 -1.027104 3.803244 11 1 0 1.795662 -0.890839 1.689828 12 6 0 2.325696 1.177047 1.702083 13 1 0 3.296607 1.030007 2.188505 14 1 0 2.498779 1.208003 0.621128 15 1 0 1.933357 2.152218 2.002736 16 35 0 -0.897200 1.906002 1.594643 17 1 0 -0.708207 -0.557638 1.876308 18 1 0 -0.961402 -0.151701 -0.549686 19 1 0 0.670871 0.523589 -0.652631 20 1 0 0.447565 -1.197586 -0.272411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524639 0.000000 3 C 2.579583 1.541280 0.000000 4 C 3.931813 2.595526 1.548835 0.000000 5 H 4.644472 3.486686 2.142685 1.098875 0.000000 6 C 4.830670 3.352129 2.642918 1.534807 2.151514 7 H 5.150828 3.787137 2.923726 2.189982 2.528335 8 H 4.644158 3.140935 2.959109 2.193144 3.078026 9 H 5.799045 4.307384 3.561297 2.166908 2.453291 10 H 4.045083 2.745677 2.161217 1.099480 1.751984 11 H 2.612707 2.082743 1.103200 2.118731 2.336245 12 C 3.223269 2.580846 1.535544 2.570747 2.811622 13 H 4.170452 3.519134 2.171943 2.753303 2.555348 14 H 2.921955 2.834583 2.189395 3.520797 3.752268 15 H 3.681019 2.880865 2.185863 2.911635 3.318276 16 Br 2.862271 2.015759 2.970938 3.630183 4.630144 17 H 2.158255 1.092171 2.168220 2.668538 3.628525 18 H 1.093169 2.170258 3.521594 4.731179 5.549643 19 H 1.093755 2.180138 2.866985 4.370337 4.979190 20 H 1.098191 2.155844 2.819504 4.105816 4.646322 6 7 8 9 10 6 C 0.000000 7 H 1.095507 0.000000 8 H 1.092441 1.765196 0.000000 9 H 1.096265 1.766989 1.772395 0.000000 10 H 2.160487 3.084334 2.532010 2.482459 0.000000 11 H 3.514892 3.852457 3.930479 4.280315 2.430989 12 C 3.163281 2.870671 3.574880 4.137780 3.499139 13 H 3.361624 2.933233 4.045291 4.152462 3.754931 14 H 4.214993 3.930376 4.513400 5.212698 4.326545 15 H 2.950022 2.422141 3.187440 3.971790 3.888726 16 Br 3.505542 3.684263 2.826863 4.500221 3.965967 17 H 3.425511 4.130058 3.101146 4.201605 2.377048 18 H 5.484505 5.869180 5.104552 6.432462 4.707317 19 H 5.173874 5.269009 5.054420 6.211111 4.718495 20 H 5.267428 5.664179 5.235674 6.144992 4.082144 11 12 13 14 15 11 H 0.000000 12 C 2.134769 0.000000 13 H 2.488205 1.095854 0.000000 14 H 2.457973 1.095162 1.767734 0.000000 15 H 3.062200 1.093289 1.775477 1.766376 0.000000 16 Br 3.883669 3.306052 4.325281 3.601057 2.870404 17 H 2.532817 3.499150 4.319331 3.870106 3.786445 18 H 3.628106 4.200125 5.198535 3.897749 4.494723 19 H 2.958526 2.951293 3.901666 2.330693 3.361142 20 H 2.400384 3.614538 4.374394 3.285232 4.313358 16 17 18 19 20 16 Br 0.000000 17 H 2.486881 0.000000 18 H 2.972610 2.472719 0.000000 19 H 3.069227 3.076758 1.769444 0.000000 20 H 3.863488 2.522367 1.776497 1.776760 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.163399 2.021428 -0.481578 2 6 0 -0.265176 0.801268 -0.651670 3 6 0 1.148029 0.957889 -0.056806 4 6 0 2.202741 -0.002513 -0.660214 5 1 0 3.189509 0.403908 -0.398226 6 6 0 2.158237 -1.477575 -0.238497 7 1 0 2.259868 -1.590883 0.846385 8 1 0 1.224576 -1.961407 -0.534484 9 1 0 2.987715 -2.021745 -0.705017 10 1 0 2.136929 0.060164 -1.755931 11 1 0 1.447504 1.960637 -0.405893 12 6 0 1.180002 0.992854 1.478007 13 1 0 2.202207 1.171892 1.830056 14 1 0 0.548269 1.794224 1.875623 15 1 0 0.827875 0.050380 1.905827 16 35 0 -1.258119 -0.776229 0.115697 17 1 0 -0.191675 0.535245 -1.708394 18 1 0 -2.138429 1.856450 -0.947537 19 1 0 -1.328342 2.257850 0.573505 20 1 0 -0.694461 2.891208 -0.960747 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0411908 1.2791911 0.9730571 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 541.7348391908 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 7.34D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/154432/Gau-2945610.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000164 -0.000335 -0.000406 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2808.18940389 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002163 0.000002456 -0.000009179 2 6 -0.000023069 0.000037947 0.000004954 3 6 0.000004811 -0.000004027 -0.000030897 4 6 0.000001829 0.000071587 0.000077716 5 1 -0.000002086 -0.000005073 -0.000006506 6 6 -0.000024126 -0.000135655 0.000024512 7 1 -0.000000075 0.000018719 -0.000008047 8 1 0.000027797 0.000032958 -0.000035342 9 1 0.000034719 0.000013654 -0.000008691 10 1 -0.000011427 -0.000001238 -0.000013903 11 1 0.000005447 0.000005633 0.000008549 12 6 -0.000008118 -0.000008756 0.000003685 13 1 0.000001921 -0.000000150 0.000001607 14 1 -0.000001941 -0.000000925 -0.000000835 15 1 0.000004301 -0.000003993 -0.000003622 16 35 0.000003518 -0.000022883 -0.000003564 17 1 -0.000000837 -0.000003371 -0.000004564 18 1 -0.000005136 0.000002604 -0.000000750 19 1 -0.000000367 -0.000000101 -0.000001392 20 1 -0.000004996 0.000000614 0.000006272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135655 RMS 0.000025903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076724 RMS 0.000012034 Search for a local minimum. Step number 22 out of a maximum of 110 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 16 17 18 19 20 21 22 DE= -1.11D-06 DEPred=-5.01D-07 R= 2.22D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 2.4063D+00 5.3864D-02 Trust test= 2.22D+00 RLast= 1.80D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 0 0 1 1 0 ITU= 1 0 Eigenvalues --- 0.00143 0.00177 0.00314 0.00387 0.00774 Eigenvalues --- 0.03395 0.04064 0.04854 0.05093 0.05259 Eigenvalues --- 0.05326 0.05395 0.05540 0.05609 0.05755 Eigenvalues --- 0.06341 0.08002 0.09412 0.10252 0.10888 Eigenvalues --- 0.13478 0.13548 0.15011 0.15708 0.15965 Eigenvalues --- 0.16004 0.16047 0.16064 0.16085 0.16163 Eigenvalues --- 0.16447 0.18289 0.18983 0.20381 0.22548 Eigenvalues --- 0.27472 0.28128 0.29099 0.30606 0.32778 Eigenvalues --- 0.33236 0.33822 0.33855 0.34046 0.34127 Eigenvalues --- 0.34164 0.34435 0.34471 0.34606 0.34795 Eigenvalues --- 0.34841 0.36067 0.41165 0.52887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 RFO step: Lambda=-2.27751024D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.44509 -0.36692 -0.08448 0.00631 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00182793 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88115 0.00001 0.00002 0.00002 0.00005 2.88120 R2 2.06579 0.00000 -0.00001 0.00002 0.00000 2.06579 R3 2.06690 0.00000 -0.00001 0.00001 -0.00001 2.06689 R4 2.07528 -0.00000 -0.00001 0.00000 -0.00001 2.07527 R5 2.91260 0.00002 -0.00008 0.00003 -0.00005 2.91255 R6 3.80923 -0.00002 -0.00002 -0.00021 -0.00023 3.80900 R7 2.06390 0.00000 0.00002 -0.00000 0.00002 2.06392 R8 2.92687 0.00003 -0.00001 0.00012 0.00011 2.92698 R9 2.08475 -0.00001 0.00004 -0.00003 0.00001 2.08476 R10 2.90176 -0.00001 -0.00003 -0.00005 -0.00008 2.90167 R11 2.07657 -0.00000 -0.00001 -0.00000 -0.00001 2.07656 R12 2.90036 -0.00008 0.00049 -0.00043 0.00006 2.90042 R13 2.07772 0.00001 -0.00003 0.00003 -0.00000 2.07771 R14 2.07021 0.00001 -0.00002 0.00005 0.00004 2.07025 R15 2.06441 -0.00001 -0.00004 0.00001 -0.00002 2.06439 R16 2.07164 -0.00001 -0.00002 -0.00003 -0.00004 2.07160 R17 2.07086 0.00000 0.00002 -0.00000 0.00001 2.07088 R18 2.06956 -0.00000 -0.00001 0.00000 -0.00000 2.06955 R19 2.06602 -0.00000 0.00012 -0.00006 0.00005 2.06607 A1 1.93600 0.00000 -0.00009 0.00004 -0.00005 1.93595 A2 1.94921 0.00000 0.00003 0.00002 0.00006 1.94927 A3 1.91091 -0.00001 0.00006 -0.00009 -0.00004 1.91088 A4 1.88524 -0.00000 -0.00003 0.00003 -0.00000 1.88524 A5 1.89063 0.00000 0.00001 -0.00000 0.00001 1.89063 A6 1.89030 0.00000 0.00002 0.00000 0.00002 1.89032 A7 1.99962 -0.00001 0.00009 -0.00006 0.00003 1.99965 A8 1.86881 -0.00000 -0.00003 0.00003 -0.00001 1.86881 A9 1.92039 -0.00000 -0.00009 -0.00000 -0.00009 1.92030 A10 1.96520 0.00002 0.00016 -0.00006 0.00010 1.96529 A11 1.91397 0.00000 -0.00019 0.00008 -0.00011 1.91385 A12 1.78325 -0.00000 0.00006 0.00003 0.00009 1.78334 A13 1.99436 0.00001 0.00025 -0.00005 0.00020 1.99456 A14 1.79173 -0.00000 -0.00028 0.00016 -0.00013 1.79160 A15 1.99016 -0.00000 -0.00002 -0.00004 -0.00006 1.99009 A16 1.82914 -0.00001 -0.00011 0.00000 -0.00011 1.82904 A17 1.97071 -0.00001 -0.00003 -0.00002 -0.00004 1.97067 A18 1.86495 0.00000 0.00015 -0.00003 0.00012 1.86507 A19 1.86427 -0.00000 0.00001 -0.00006 -0.00006 1.86421 A20 2.05912 0.00001 0.00007 -0.00001 0.00006 2.05918 A21 1.88825 -0.00002 0.00002 -0.00010 -0.00009 1.88816 A22 1.89229 -0.00001 -0.00020 0.00013 -0.00007 1.89222 A23 1.84447 0.00000 0.00007 -0.00002 0.00004 1.84451 A24 1.90380 0.00001 0.00004 0.00007 0.00011 1.90391 A25 1.94853 -0.00000 -0.00014 0.00000 -0.00013 1.94840 A26 1.95626 -0.00000 -0.00009 0.00003 -0.00006 1.95619 A27 1.91579 0.00001 0.00001 0.00013 0.00014 1.91594 A28 1.87737 -0.00002 0.00009 -0.00026 -0.00017 1.87719 A29 1.87538 -0.00001 0.00005 -0.00012 -0.00007 1.87531 A30 1.88759 0.00002 0.00010 0.00021 0.00031 1.88790 A31 1.92223 0.00000 0.00005 0.00001 0.00006 1.92229 A32 1.94716 -0.00000 0.00011 -0.00005 0.00006 1.94722 A33 1.94421 0.00000 -0.00008 0.00001 -0.00007 1.94413 A34 1.87747 0.00000 -0.00009 0.00006 -0.00003 1.87744 A35 1.89185 -0.00000 -0.00002 -0.00001 -0.00003 1.89182 A36 1.87857 -0.00000 0.00002 -0.00001 0.00000 1.87857 D1 3.11433 -0.00001 -0.00044 0.00013 -0.00031 3.11402 D2 -0.97635 0.00000 -0.00020 0.00003 -0.00016 -0.97651 D3 0.94858 -0.00000 -0.00018 0.00007 -0.00011 0.94847 D4 -1.06479 -0.00000 -0.00051 0.00021 -0.00030 -1.06509 D5 1.12772 0.00001 -0.00027 0.00011 -0.00016 1.12757 D6 3.05264 0.00000 -0.00026 0.00015 -0.00010 3.05254 D7 1.02873 -0.00000 -0.00043 0.00017 -0.00026 1.02847 D8 -3.06195 0.00001 -0.00019 0.00007 -0.00012 -3.06206 D9 -1.13702 0.00000 -0.00017 0.00011 -0.00006 -1.13709 D10 -2.76176 0.00000 -0.00088 -0.00012 -0.00100 -2.76276 D11 -0.79197 0.00000 -0.00106 -0.00005 -0.00111 -0.79308 D12 1.21831 0.00000 -0.00107 -0.00001 -0.00108 1.21723 D13 1.38020 0.00000 -0.00103 -0.00007 -0.00110 1.37910 D14 -2.93320 0.00000 -0.00121 0.00001 -0.00121 -2.93441 D15 -0.92292 0.00000 -0.00122 0.00005 -0.00117 -0.92409 D16 -0.59259 -0.00000 -0.00108 -0.00011 -0.00119 -0.59378 D17 1.37720 -0.00001 -0.00126 -0.00004 -0.00130 1.37590 D18 -2.89571 -0.00001 -0.00127 0.00001 -0.00126 -2.89697 D19 2.84310 -0.00001 -0.00257 0.00007 -0.00250 2.84060 D20 -1.30558 -0.00001 -0.00278 0.00018 -0.00260 -1.30818 D21 0.86463 -0.00000 -0.00266 0.00018 -0.00248 0.86215 D22 0.89569 -0.00001 -0.00228 -0.00010 -0.00238 0.89331 D23 3.03020 -0.00001 -0.00250 0.00002 -0.00248 3.02771 D24 -1.08278 -0.00000 -0.00237 0.00001 -0.00236 -1.08514 D25 -1.12767 -0.00001 -0.00238 -0.00006 -0.00244 -1.13011 D26 1.00684 -0.00001 -0.00260 0.00006 -0.00254 1.00430 D27 -3.10614 -0.00000 -0.00247 0.00005 -0.00242 -3.10856 D28 -3.07642 0.00000 -0.00028 -0.00028 -0.00056 -3.07698 D29 -0.99280 0.00000 -0.00028 -0.00023 -0.00051 -0.99331 D30 1.10701 0.00000 -0.00024 -0.00028 -0.00052 1.10649 D31 0.89229 -0.00001 -0.00060 -0.00015 -0.00075 0.89155 D32 2.97592 -0.00001 -0.00060 -0.00010 -0.00070 2.97521 D33 -1.20746 -0.00001 -0.00056 -0.00015 -0.00071 -1.20817 D34 -1.10961 0.00000 -0.00055 -0.00012 -0.00067 -1.11028 D35 0.97402 0.00000 -0.00055 -0.00008 -0.00063 0.97339 D36 3.07383 0.00000 -0.00050 -0.00013 -0.00063 3.07319 D37 -1.01725 0.00000 -0.00041 -0.00013 -0.00054 -1.01779 D38 1.09035 -0.00003 -0.00046 -0.00044 -0.00090 1.08945 D39 -3.09491 0.00001 -0.00039 -0.00007 -0.00046 -3.09537 D40 1.10295 0.00000 -0.00052 -0.00011 -0.00063 1.10232 D41 -3.07263 -0.00002 -0.00057 -0.00043 -0.00100 -3.07363 D42 -0.97470 0.00001 -0.00050 -0.00006 -0.00055 -0.97526 D43 3.10347 0.00001 -0.00052 -0.00004 -0.00056 3.10290 D44 -1.07212 -0.00002 -0.00057 -0.00035 -0.00093 -1.07304 D45 1.02581 0.00002 -0.00050 0.00002 -0.00048 1.02533 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.007401 0.001800 NO RMS Displacement 0.001828 0.001200 NO Predicted change in Energy=-1.137672D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041166 -0.189703 -0.114871 2 6 0 -0.003351 0.111320 1.379119 3 6 0 1.363697 0.043200 2.087641 4 6 0 1.277508 -0.180379 3.617888 5 1 0 2.270332 -0.518097 3.946154 6 6 0 0.853635 1.004858 4.496108 7 1 0 1.527002 1.860154 4.372717 8 1 0 -0.158116 1.346016 4.265084 9 1 0 0.883122 0.713029 5.552382 10 1 0 0.599606 -1.025875 3.803460 11 1 0 1.795494 -0.891003 1.690296 12 6 0 2.324666 1.177163 1.702383 13 1 0 3.295311 1.031050 2.189631 14 1 0 2.498592 1.207700 0.621554 15 1 0 1.931431 2.152247 2.002252 16 35 0 -0.899453 1.903830 1.595224 17 1 0 -0.708001 -0.559802 1.875023 18 1 0 -0.960702 -0.152341 -0.550633 19 1 0 0.670796 0.524969 -0.652552 20 1 0 0.449415 -1.196749 -0.273634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524664 0.000000 3 C 2.579611 1.541254 0.000000 4 C 3.932190 2.595722 1.548894 0.000000 5 H 4.644238 3.486470 2.142688 1.098868 0.000000 6 C 4.831999 3.353872 2.643041 1.534837 2.151481 7 H 5.152482 3.789727 2.923964 2.189929 2.527958 8 H 4.645660 3.142806 2.958801 2.193117 3.077985 9 H 5.800136 4.308598 3.561468 2.167022 2.453566 10 H 4.045288 2.744849 2.161201 1.099478 1.752006 11 H 2.613066 2.082624 1.103207 2.118704 2.335258 12 C 3.222594 2.580733 1.535500 2.570723 2.812716 13 H 4.170183 3.519091 2.171954 2.752999 2.556523 14 H 2.921301 2.834726 2.189397 3.520771 3.752792 15 H 3.679680 2.880463 2.185794 2.911879 3.320294 16 Br 2.862179 2.015638 2.970904 3.629636 4.630350 17 H 2.158217 1.092180 2.168121 2.669042 3.627918 18 H 1.093171 2.170249 3.521584 4.731483 5.549275 19 H 1.093751 2.180198 2.867205 4.370614 4.979417 20 H 1.098187 2.155837 2.819398 4.106420 4.645742 6 7 8 9 10 6 C 0.000000 7 H 1.095527 0.000000 8 H 1.092429 1.765090 0.000000 9 H 1.096242 1.766942 1.772564 0.000000 10 H 2.160594 3.084360 2.532412 2.482519 0.000000 11 H 3.514821 3.851796 3.930697 4.280310 2.431831 12 C 3.162044 2.869395 3.572136 4.137144 3.499105 13 H 3.358914 2.929197 4.041394 4.150648 3.755291 14 H 4.214167 3.929492 4.511379 5.212246 4.326608 15 H 2.949147 2.422393 3.183807 3.971615 3.888261 16 Br 3.506651 3.688368 2.826463 4.500520 3.963162 17 H 3.428842 4.133993 3.105948 4.204134 2.376116 18 H 5.486394 5.871812 5.106893 6.433921 4.706989 19 H 5.174207 5.269642 5.054143 6.211413 4.718710 20 H 5.268862 5.665194 5.237816 6.146366 4.083436 11 12 13 14 15 11 H 0.000000 12 C 2.134825 0.000000 13 H 2.488588 1.095861 0.000000 14 H 2.457867 1.095160 1.767720 0.000000 15 H 3.062216 1.093317 1.775489 1.766399 0.000000 16 Br 3.883667 3.306731 4.325634 3.602685 2.870765 17 H 2.532055 3.499131 4.319293 3.870076 3.786555 18 H 3.628222 4.199679 5.198376 3.897493 4.493638 19 H 2.959536 2.950654 3.901563 2.330301 3.359348 20 H 2.400506 3.613402 4.373773 3.283575 4.311822 16 17 18 19 20 16 Br 0.000000 17 H 2.486850 0.000000 18 H 2.972590 2.472587 0.000000 19 H 3.069110 3.076759 1.769442 0.000000 20 H 3.863375 2.522308 1.776499 1.776768 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.164702 2.021207 -0.479846 2 6 0 -0.266165 0.801463 -0.651472 3 6 0 1.147500 0.958199 -0.057798 4 6 0 2.201943 -0.002350 -0.661593 5 1 0 3.188818 0.405707 -0.402597 6 6 0 2.160111 -1.476607 -0.236692 7 1 0 2.264912 -1.587422 0.848166 8 1 0 1.225948 -1.961827 -0.528757 9 1 0 2.988808 -2.021015 -0.704270 10 1 0 2.133581 0.058086 -1.757278 11 1 0 1.446666 1.960798 -0.407598 12 6 0 1.180594 0.993728 1.476933 13 1 0 2.203148 1.172255 1.828248 14 1 0 0.549633 1.795600 1.874758 15 1 0 0.828197 0.051571 1.905303 16 35 0 -1.257903 -0.776811 0.115537 17 1 0 -0.193404 0.536297 -1.708472 18 1 0 -2.139964 1.856218 -0.945321 19 1 0 -1.329075 2.256801 0.575507 20 1 0 -0.696359 2.891483 -0.958687 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0413290 1.2791046 0.9728027 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 541.7211266452 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 7.34D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/154432/Gau-2945610.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000077 -0.000154 -0.000222 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2808.18940420 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000344 0.000000019 0.000000391 2 6 -0.000026223 0.000006584 0.000003221 3 6 0.000014179 -0.000008969 -0.000020066 4 6 -0.000016860 0.000073734 0.000072306 5 1 -0.000000651 -0.000006284 -0.000003427 6 6 -0.000002309 -0.000105606 -0.000033930 7 1 0.000005560 0.000008830 -0.000002512 8 1 0.000011312 0.000015577 -0.000015704 9 1 0.000018535 0.000004119 -0.000003765 10 1 -0.000007827 -0.000002241 -0.000001699 11 1 0.000005308 0.000010274 0.000002371 12 6 0.000006586 0.000016191 0.000002994 13 1 -0.000001620 0.000001230 0.000000684 14 1 -0.000002889 -0.000004149 -0.000001150 15 1 0.000009992 -0.000016661 -0.000007009 16 35 -0.000002037 0.000000651 0.000008852 17 1 -0.000002407 0.000005642 -0.000003034 18 1 -0.000003587 0.000001694 -0.000000544 19 1 -0.000001325 0.000000731 0.000000500 20 1 -0.000003392 -0.000001366 0.000001522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105606 RMS 0.000021208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096697 RMS 0.000011354 Search for a local minimum. Step number 23 out of a maximum of 110 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 16 17 18 19 20 21 22 23 DE= -3.06D-07 DEPred=-1.14D-07 R= 2.69D+00 Trust test= 2.69D+00 RLast= 8.71D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 0 0 1 1 ITU= 0 1 0 Eigenvalues --- 0.00125 0.00171 0.00322 0.00379 0.00754 Eigenvalues --- 0.03374 0.04029 0.04823 0.05096 0.05221 Eigenvalues --- 0.05323 0.05439 0.05536 0.05604 0.05752 Eigenvalues --- 0.06316 0.07042 0.09406 0.10257 0.10679 Eigenvalues --- 0.13513 0.13646 0.14893 0.15706 0.15965 Eigenvalues --- 0.16005 0.16037 0.16056 0.16085 0.16153 Eigenvalues --- 0.16471 0.18286 0.18970 0.20308 0.22652 Eigenvalues --- 0.27676 0.28276 0.29248 0.30523 0.32905 Eigenvalues --- 0.33262 0.33823 0.33856 0.34049 0.34149 Eigenvalues --- 0.34208 0.34438 0.34473 0.34592 0.34759 Eigenvalues --- 0.34843 0.36740 0.40846 0.52910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 RFO step: Lambda=-6.85413736D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.40327 -0.36993 -0.03334 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00082622 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88120 0.00000 0.00002 0.00000 0.00003 2.88122 R2 2.06579 0.00000 0.00000 0.00000 0.00000 2.06580 R3 2.06689 0.00000 -0.00000 -0.00000 -0.00000 2.06689 R4 2.07527 0.00000 -0.00000 0.00001 0.00000 2.07528 R5 2.91255 0.00002 -0.00003 0.00004 0.00002 2.91256 R6 3.80900 0.00000 -0.00009 0.00004 -0.00005 3.80895 R7 2.06392 -0.00000 0.00001 -0.00001 0.00000 2.06392 R8 2.92698 0.00001 0.00004 0.00005 0.00009 2.92708 R9 2.08476 -0.00001 0.00001 -0.00002 -0.00001 2.08475 R10 2.90167 0.00001 -0.00004 0.00003 -0.00000 2.90167 R11 2.07656 -0.00000 -0.00001 0.00001 -0.00000 2.07656 R12 2.90042 -0.00010 0.00005 -0.00024 -0.00019 2.90024 R13 2.07771 0.00001 -0.00000 0.00002 0.00001 2.07773 R14 2.07025 0.00001 0.00001 0.00003 0.00004 2.07029 R15 2.06439 0.00000 -0.00001 0.00001 -0.00000 2.06439 R16 2.07160 -0.00000 -0.00002 -0.00000 -0.00002 2.07158 R17 2.07088 -0.00000 0.00001 -0.00001 0.00000 2.07088 R18 2.06955 -0.00000 -0.00000 0.00000 -0.00000 2.06955 R19 2.06607 -0.00002 0.00003 -0.00004 -0.00001 2.06606 A1 1.93595 0.00000 -0.00003 0.00001 -0.00001 1.93594 A2 1.94927 -0.00000 0.00003 -0.00000 0.00003 1.94930 A3 1.91088 -0.00000 -0.00001 -0.00001 -0.00002 1.91085 A4 1.88524 -0.00000 -0.00000 0.00001 0.00000 1.88525 A5 1.89063 -0.00000 0.00000 -0.00001 -0.00000 1.89063 A6 1.89032 0.00000 0.00001 0.00000 0.00001 1.89033 A7 1.99965 -0.00001 0.00002 -0.00003 -0.00001 1.99964 A8 1.86881 0.00001 -0.00000 0.00008 0.00007 1.86888 A9 1.92030 -0.00000 -0.00004 -0.00003 -0.00007 1.92023 A10 1.96529 -0.00000 0.00005 -0.00001 0.00004 1.96534 A11 1.91385 0.00001 -0.00006 0.00001 -0.00005 1.91380 A12 1.78334 -0.00001 0.00004 -0.00001 0.00002 1.78336 A13 1.99456 -0.00002 0.00010 -0.00009 0.00001 1.99457 A14 1.79160 0.00001 -0.00007 0.00007 -0.00000 1.79160 A15 1.99009 0.00001 -0.00003 0.00003 0.00001 1.99010 A16 1.82904 0.00000 -0.00005 0.00001 -0.00004 1.82900 A17 1.97067 0.00001 -0.00002 0.00003 0.00001 1.97068 A18 1.86507 -0.00001 0.00006 -0.00005 0.00001 1.86508 A19 1.86421 0.00000 -0.00002 -0.00002 -0.00004 1.86417 A20 2.05918 -0.00001 0.00003 -0.00003 -0.00000 2.05918 A21 1.88816 0.00000 -0.00003 -0.00003 -0.00007 1.88809 A22 1.89222 0.00001 -0.00004 0.00008 0.00004 1.89226 A23 1.84451 -0.00000 0.00002 -0.00002 0.00000 1.84451 A24 1.90391 0.00000 0.00005 0.00002 0.00007 1.90398 A25 1.94840 -0.00000 -0.00006 0.00000 -0.00006 1.94834 A26 1.95619 0.00000 -0.00003 0.00003 -0.00000 1.95619 A27 1.91594 0.00000 0.00006 0.00005 0.00011 1.91604 A28 1.87719 -0.00001 -0.00007 -0.00009 -0.00016 1.87703 A29 1.87531 -0.00000 -0.00003 -0.00006 -0.00008 1.87522 A30 1.88790 0.00001 0.00013 0.00006 0.00020 1.88809 A31 1.92229 0.00000 0.00003 0.00000 0.00003 1.92232 A32 1.94722 -0.00001 0.00003 -0.00004 -0.00000 1.94722 A33 1.94413 0.00000 -0.00003 0.00003 -0.00001 1.94413 A34 1.87744 0.00000 -0.00002 0.00001 -0.00001 1.87743 A35 1.89182 -0.00000 -0.00001 -0.00001 -0.00002 1.89180 A36 1.87857 0.00000 0.00000 0.00000 0.00001 1.87858 D1 3.11402 -0.00000 -0.00016 -0.00004 -0.00019 3.11383 D2 -0.97651 0.00000 -0.00008 -0.00001 -0.00009 -0.97660 D3 0.94847 -0.00000 -0.00006 -0.00000 -0.00006 0.94841 D4 -1.06509 0.00000 -0.00016 -0.00002 -0.00018 -1.06527 D5 1.12757 0.00000 -0.00008 0.00001 -0.00007 1.12749 D6 3.05254 0.00000 -0.00006 0.00001 -0.00004 3.05250 D7 1.02847 -0.00000 -0.00014 -0.00003 -0.00017 1.02830 D8 -3.06206 0.00000 -0.00006 -0.00000 -0.00006 -3.06212 D9 -1.13709 -0.00000 -0.00004 0.00001 -0.00003 -1.13712 D10 -2.76276 0.00000 -0.00046 0.00006 -0.00041 -2.76317 D11 -0.79308 0.00000 -0.00052 0.00007 -0.00046 -0.79354 D12 1.21723 0.00000 -0.00051 0.00007 -0.00044 1.21679 D13 1.37910 -0.00000 -0.00052 -0.00002 -0.00053 1.37857 D14 -2.93441 -0.00000 -0.00057 -0.00001 -0.00058 -2.93499 D15 -0.92409 -0.00001 -0.00056 -0.00000 -0.00056 -0.92466 D16 -0.59378 0.00000 -0.00056 0.00000 -0.00055 -0.59434 D17 1.37590 -0.00000 -0.00061 0.00001 -0.00060 1.37529 D18 -2.89697 -0.00000 -0.00060 0.00001 -0.00059 -2.89756 D19 2.84060 -0.00000 -0.00119 0.00002 -0.00117 2.83943 D20 -1.30818 -0.00000 -0.00124 0.00009 -0.00115 -1.30933 D21 0.86215 -0.00000 -0.00118 0.00007 -0.00112 0.86103 D22 0.89331 -0.00000 -0.00112 -0.00002 -0.00114 0.89217 D23 3.02771 -0.00000 -0.00117 0.00005 -0.00112 3.02659 D24 -1.08514 -0.00000 -0.00112 0.00002 -0.00109 -1.08623 D25 -1.13011 0.00000 -0.00115 0.00001 -0.00114 -1.13124 D26 1.00430 0.00000 -0.00120 0.00008 -0.00112 1.00318 D27 -3.10856 -0.00000 -0.00115 0.00006 -0.00109 -3.10965 D28 -3.07698 -0.00001 -0.00024 -0.00026 -0.00050 -3.07748 D29 -0.99331 -0.00001 -0.00023 -0.00026 -0.00049 -0.99380 D30 1.10649 -0.00001 -0.00023 -0.00026 -0.00049 1.10600 D31 0.89155 0.00000 -0.00034 -0.00019 -0.00053 0.89101 D32 2.97521 0.00000 -0.00033 -0.00019 -0.00052 2.97469 D33 -1.20817 0.00000 -0.00033 -0.00020 -0.00052 -1.20869 D34 -1.11028 0.00000 -0.00031 -0.00018 -0.00049 -1.11077 D35 0.97339 0.00000 -0.00029 -0.00019 -0.00048 0.97291 D36 3.07319 0.00000 -0.00029 -0.00019 -0.00048 3.07271 D37 -1.01779 -0.00000 -0.00025 0.00002 -0.00023 -1.01802 D38 1.08945 -0.00001 -0.00040 -0.00008 -0.00048 1.08897 D39 -3.09537 0.00000 -0.00021 0.00005 -0.00016 -3.09553 D40 1.10232 0.00000 -0.00029 0.00004 -0.00025 1.10206 D41 -3.07363 -0.00001 -0.00044 -0.00006 -0.00050 -3.07413 D42 -0.97526 0.00001 -0.00026 0.00007 -0.00019 -0.97544 D43 3.10290 0.00000 -0.00026 0.00007 -0.00019 3.10271 D44 -1.07304 -0.00001 -0.00041 -0.00003 -0.00044 -1.07349 D45 1.02533 0.00001 -0.00023 0.00010 -0.00013 1.02520 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003261 0.001800 NO RMS Displacement 0.000826 0.001200 YES Predicted change in Energy=-3.422295D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041392 -0.189589 -0.115112 2 6 0 -0.003502 0.110934 1.378981 3 6 0 1.363465 0.043127 2.087706 4 6 0 1.277117 -0.180421 3.617997 5 1 0 2.269649 -0.519079 3.946176 6 6 0 0.854393 1.005110 4.496202 7 1 0 1.528727 1.859689 4.372937 8 1 0 -0.156868 1.347512 4.264887 9 1 0 0.883451 0.713293 5.552478 10 1 0 0.598451 -1.025331 3.803496 11 1 0 1.795490 -0.891021 1.690496 12 6 0 2.324273 1.177250 1.702517 13 1 0 3.294726 1.031656 2.190305 14 1 0 2.498736 1.207439 0.621765 15 1 0 1.930577 2.152315 2.001828 16 35 0 -0.900511 1.902890 1.595668 17 1 0 -0.707884 -0.560757 1.874497 18 1 0 -0.960446 -0.152674 -0.550984 19 1 0 0.670678 0.525603 -0.652501 20 1 0 0.450233 -1.196359 -0.274115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524678 0.000000 3 C 2.579620 1.541262 0.000000 4 C 3.932327 2.595778 1.548942 0.000000 5 H 4.644109 3.486348 2.142698 1.098868 0.000000 6 C 4.832441 3.354489 2.642994 1.534739 2.151425 7 H 5.153085 3.790731 2.923951 2.189815 2.527771 8 H 4.646114 3.143421 2.958539 2.193025 3.077942 9 H 5.800503 4.309014 3.561486 2.167006 2.453669 10 H 4.045277 2.744398 2.161200 1.099486 1.752013 11 H 2.613251 2.082625 1.103201 2.118708 2.334794 12 C 3.222354 2.580745 1.535498 2.570772 2.813276 13 H 4.170199 3.519131 2.171976 2.752850 2.557077 14 H 2.921167 2.834942 2.189394 3.520784 3.753007 15 H 3.678990 2.880250 2.185787 2.912159 3.321416 16 Br 2.862239 2.015610 2.970927 3.629334 4.630414 17 H 2.158176 1.092180 2.168092 2.669209 3.627574 18 H 1.093173 2.170252 3.521588 4.731581 5.549073 19 H 1.093749 2.180227 2.867310 4.370742 4.979548 20 H 1.098188 2.155833 2.819311 4.106629 4.645410 6 7 8 9 10 6 C 0.000000 7 H 1.095549 0.000000 8 H 1.092427 1.765002 0.000000 9 H 1.096231 1.766897 1.772679 0.000000 10 H 2.160564 3.084318 2.532543 2.482534 0.000000 11 H 3.514678 3.851371 3.930677 4.280251 2.432223 12 C 3.161464 2.868755 3.570825 4.136838 3.499133 13 H 3.357542 2.927161 4.039450 4.149676 3.755459 14 H 4.213795 3.929076 4.510454 5.212031 4.326634 15 H 2.948924 2.422657 3.182227 3.971697 3.888187 16 Br 3.506964 3.690026 2.825983 4.500446 3.961801 17 H 3.430158 4.135600 3.107905 4.205127 2.375580 18 H 5.487093 5.872868 5.107730 6.434446 4.706717 19 H 5.174246 5.269825 5.053817 6.211462 4.718741 20 H 5.269320 5.665480 5.238548 6.146839 4.083887 11 12 13 14 15 11 H 0.000000 12 C 2.134830 0.000000 13 H 2.488815 1.095862 0.000000 14 H 2.457697 1.095160 1.767715 0.000000 15 H 3.062200 1.093314 1.775472 1.766400 0.000000 16 Br 3.883728 3.307144 4.325812 3.603751 2.870930 17 H 2.531760 3.499174 4.319305 3.870177 3.786614 18 H 3.628300 4.199565 5.198441 3.897588 4.493088 19 H 2.960009 2.950446 3.901700 2.330333 3.358422 20 H 2.400550 3.612910 4.373620 3.282867 4.311027 16 17 18 19 20 16 Br 0.000000 17 H 2.486846 0.000000 18 H 2.972717 2.472504 0.000000 19 H 3.069171 3.076739 1.769443 0.000000 20 H 3.863410 2.522252 1.776499 1.776773 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.165069 2.021252 -0.479121 2 6 0 -0.266540 0.801572 -0.651370 3 6 0 1.147364 0.958262 -0.058233 4 6 0 2.201531 -0.002522 -0.662257 5 1 0 3.188519 0.406172 -0.404699 6 6 0 2.160668 -1.476292 -0.235929 7 1 0 2.266903 -1.585983 0.848925 8 1 0 1.226166 -1.961983 -0.526110 9 1 0 2.988915 -2.020988 -0.703942 10 1 0 2.131947 0.056918 -1.757927 11 1 0 1.446523 1.960745 -0.408354 12 6 0 1.181023 0.994094 1.476478 13 1 0 2.203801 1.172064 1.827426 14 1 0 0.550689 1.796433 1.874355 15 1 0 0.828207 0.052242 1.905165 16 35 0 -1.257854 -0.777005 0.115490 17 1 0 -0.194139 0.536775 -1.708488 18 1 0 -2.140443 1.856378 -0.944405 19 1 0 -1.329183 2.256531 0.576340 20 1 0 -0.696859 2.891673 -0.957833 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0413271 1.2790947 0.9727036 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 541.7148106217 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 7.34D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/154432/Gau-2945610.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000043 -0.000077 -0.000052 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2808.18940429 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002345 0.000005645 0.000005013 2 6 -0.000014843 -0.000010848 -0.000001560 3 6 0.000011271 -0.000004757 -0.000003753 4 6 -0.000011437 0.000033881 0.000032143 5 1 -0.000000575 -0.000004033 0.000000393 6 6 0.000006569 -0.000039645 -0.000033571 7 1 0.000007158 -0.000000376 0.000000657 8 1 0.000003429 0.000001615 0.000000234 9 1 0.000005325 -0.000001294 0.000000146 10 1 -0.000002858 -0.000000720 0.000002200 11 1 0.000001166 0.000007588 -0.000002922 12 6 0.000006261 0.000015203 0.000000760 13 1 -0.000001858 -0.000000554 0.000000075 14 1 -0.000003084 -0.000004702 -0.000001396 15 1 0.000006642 -0.000013603 -0.000004652 16 35 0.000000639 0.000002408 0.000004418 17 1 -0.000003571 0.000010165 0.000001349 18 1 -0.000003311 0.000002073 -0.000000770 19 1 -0.000001020 0.000001613 0.000000404 20 1 -0.000003560 0.000000342 0.000000833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039645 RMS 0.000010449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051529 RMS 0.000006228 Search for a local minimum. Step number 24 out of a maximum of 110 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 17 18 19 20 21 22 23 24 DE= -9.62D-08 DEPred=-3.42D-08 R= 2.81D+00 Trust test= 2.81D+00 RLast= 4.17D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 0 0 1 ITU= 1 0 1 0 Eigenvalues --- 0.00118 0.00169 0.00326 0.00375 0.00782 Eigenvalues --- 0.03410 0.04246 0.04841 0.05114 0.05259 Eigenvalues --- 0.05323 0.05483 0.05536 0.05606 0.05749 Eigenvalues --- 0.06291 0.06888 0.09404 0.10253 0.10646 Eigenvalues --- 0.13533 0.13694 0.14785 0.15708 0.15987 Eigenvalues --- 0.16001 0.16021 0.16052 0.16110 0.16170 Eigenvalues --- 0.16378 0.18402 0.18785 0.20166 0.22848 Eigenvalues --- 0.27468 0.28502 0.28688 0.30357 0.32933 Eigenvalues --- 0.33306 0.33823 0.33868 0.34052 0.34147 Eigenvalues --- 0.34196 0.34439 0.34483 0.34599 0.34716 Eigenvalues --- 0.34844 0.36507 0.40206 0.43824 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.05486525D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.32162 -0.32162 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024596 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88122 -0.00000 0.00001 -0.00001 -0.00001 2.88122 R2 2.06580 0.00000 0.00000 0.00000 0.00000 2.06580 R3 2.06689 0.00000 -0.00000 0.00000 0.00000 2.06689 R4 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R5 2.91256 0.00001 0.00000 0.00003 0.00004 2.91260 R6 3.80895 0.00000 -0.00002 -0.00000 -0.00002 3.80893 R7 2.06392 -0.00000 0.00000 -0.00001 -0.00001 2.06391 R8 2.92708 0.00000 0.00003 0.00001 0.00004 2.92711 R9 2.08475 -0.00001 -0.00000 -0.00001 -0.00002 2.08473 R10 2.90167 0.00001 -0.00000 0.00001 0.00001 2.90168 R11 2.07656 0.00000 -0.00000 0.00000 0.00000 2.07656 R12 2.90024 -0.00005 -0.00006 -0.00008 -0.00014 2.90009 R13 2.07773 0.00000 0.00000 0.00000 0.00001 2.07774 R14 2.07029 0.00000 0.00001 0.00000 0.00002 2.07030 R15 2.06439 -0.00000 -0.00000 0.00000 -0.00000 2.06439 R16 2.07158 0.00000 -0.00001 0.00000 -0.00000 2.07157 R17 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07087 R18 2.06955 -0.00000 -0.00000 0.00000 0.00000 2.06955 R19 2.06606 -0.00001 -0.00000 -0.00002 -0.00003 2.06604 A1 1.93594 0.00000 -0.00000 0.00003 0.00002 1.93596 A2 1.94930 -0.00000 0.00001 -0.00001 0.00000 1.94930 A3 1.91085 -0.00000 -0.00001 -0.00001 -0.00002 1.91083 A4 1.88525 -0.00000 0.00000 0.00000 0.00000 1.88525 A5 1.89063 -0.00000 -0.00000 -0.00000 -0.00000 1.89063 A6 1.89033 0.00000 0.00000 -0.00000 0.00000 1.89033 A7 1.99964 -0.00001 -0.00000 -0.00001 -0.00002 1.99963 A8 1.86888 0.00000 0.00002 -0.00002 0.00001 1.86888 A9 1.92023 0.00000 -0.00002 0.00005 0.00003 1.92025 A10 1.96534 -0.00000 0.00001 -0.00002 -0.00001 1.96533 A11 1.91380 0.00000 -0.00002 0.00004 0.00003 1.91383 A12 1.78336 -0.00000 0.00001 -0.00005 -0.00004 1.78333 A13 1.99457 -0.00001 0.00000 -0.00004 -0.00004 1.99453 A14 1.79160 0.00000 -0.00000 0.00002 0.00002 1.79162 A15 1.99010 0.00000 0.00000 -0.00000 0.00000 1.99010 A16 1.82900 0.00000 -0.00001 0.00004 0.00003 1.82902 A17 1.97068 0.00001 0.00000 0.00002 0.00003 1.97071 A18 1.86508 -0.00001 0.00000 -0.00004 -0.00003 1.86505 A19 1.86417 0.00000 -0.00001 0.00002 0.00000 1.86417 A20 2.05918 -0.00001 -0.00000 -0.00003 -0.00004 2.05914 A21 1.88809 0.00000 -0.00002 0.00001 -0.00001 1.88808 A22 1.89226 0.00000 0.00001 0.00002 0.00003 1.89229 A23 1.84451 -0.00000 0.00000 -0.00001 -0.00001 1.84450 A24 1.90398 0.00000 0.00002 0.00000 0.00002 1.90400 A25 1.94834 -0.00000 -0.00002 0.00000 -0.00001 1.94832 A26 1.95619 0.00000 -0.00000 0.00002 0.00002 1.95621 A27 1.91604 -0.00000 0.00003 0.00000 0.00004 1.91608 A28 1.87703 0.00000 -0.00005 0.00001 -0.00004 1.87699 A29 1.87522 -0.00000 -0.00003 -0.00001 -0.00004 1.87518 A30 1.88809 0.00000 0.00006 -0.00002 0.00004 1.88814 A31 1.92232 0.00000 0.00001 0.00000 0.00001 1.92234 A32 1.94722 -0.00001 -0.00000 -0.00004 -0.00004 1.94718 A33 1.94413 0.00000 -0.00000 0.00000 -0.00000 1.94413 A34 1.87743 0.00000 -0.00000 0.00002 0.00002 1.87745 A35 1.89180 -0.00000 -0.00001 0.00000 -0.00001 1.89179 A36 1.87858 0.00000 0.00000 0.00001 0.00001 1.87859 D1 3.11383 0.00000 -0.00006 0.00005 -0.00002 3.11381 D2 -0.97660 -0.00000 -0.00003 -0.00000 -0.00003 -0.97663 D3 0.94841 -0.00000 -0.00002 -0.00004 -0.00006 0.94835 D4 -1.06527 0.00000 -0.00006 0.00006 0.00000 -1.06526 D5 1.12749 0.00000 -0.00002 0.00001 -0.00001 1.12748 D6 3.05250 -0.00000 -0.00001 -0.00003 -0.00004 3.05246 D7 1.02830 0.00000 -0.00005 0.00004 -0.00001 1.02829 D8 -3.06212 -0.00000 -0.00002 -0.00001 -0.00003 -3.06215 D9 -1.13712 -0.00000 -0.00001 -0.00004 -0.00005 -1.13717 D10 -2.76317 0.00000 -0.00013 0.00004 -0.00009 -2.76326 D11 -0.79354 0.00000 -0.00015 0.00008 -0.00006 -0.79360 D12 1.21679 -0.00000 -0.00014 0.00006 -0.00009 1.21670 D13 1.37857 -0.00000 -0.00017 0.00009 -0.00008 1.37849 D14 -2.93499 0.00000 -0.00019 0.00013 -0.00005 -2.93504 D15 -0.92466 -0.00000 -0.00018 0.00011 -0.00008 -0.92473 D16 -0.59434 0.00000 -0.00018 0.00013 -0.00004 -0.59438 D17 1.37529 0.00000 -0.00019 0.00018 -0.00002 1.37528 D18 -2.89756 0.00000 -0.00019 0.00015 -0.00004 -2.89760 D19 2.83943 0.00000 -0.00038 0.00004 -0.00034 2.83909 D20 -1.30933 0.00000 -0.00037 0.00005 -0.00032 -1.30965 D21 0.86103 -0.00000 -0.00036 0.00004 -0.00032 0.86071 D22 0.89217 -0.00000 -0.00037 0.00000 -0.00036 0.89181 D23 3.02659 -0.00000 -0.00036 0.00002 -0.00034 3.02625 D24 -1.08623 -0.00000 -0.00035 0.00001 -0.00034 -1.08658 D25 -1.13124 0.00000 -0.00037 0.00001 -0.00035 -1.13160 D26 1.00318 0.00000 -0.00036 0.00003 -0.00033 1.00285 D27 -3.10965 -0.00000 -0.00035 0.00001 -0.00034 -3.10998 D28 -3.07748 -0.00000 -0.00016 -0.00018 -0.00034 -3.07782 D29 -0.99380 -0.00000 -0.00016 -0.00017 -0.00033 -0.99413 D30 1.10600 -0.00000 -0.00016 -0.00018 -0.00034 1.10566 D31 0.89101 0.00000 -0.00017 -0.00013 -0.00030 0.89071 D32 2.97469 0.00000 -0.00017 -0.00013 -0.00030 2.97439 D33 -1.20869 0.00000 -0.00017 -0.00014 -0.00031 -1.20900 D34 -1.11077 -0.00000 -0.00016 -0.00017 -0.00033 -1.11110 D35 0.97291 -0.00000 -0.00016 -0.00017 -0.00032 0.97259 D36 3.07271 -0.00000 -0.00016 -0.00018 -0.00033 3.07238 D37 -1.01802 -0.00000 -0.00007 -0.00006 -0.00013 -1.01815 D38 1.08897 -0.00000 -0.00015 -0.00003 -0.00018 1.08878 D39 -3.09553 0.00000 -0.00005 -0.00004 -0.00009 -3.09562 D40 1.10206 -0.00000 -0.00008 -0.00004 -0.00012 1.10194 D41 -3.07413 -0.00000 -0.00016 -0.00001 -0.00018 -3.07431 D42 -0.97544 0.00000 -0.00006 -0.00003 -0.00009 -0.97553 D43 3.10271 -0.00000 -0.00006 -0.00004 -0.00011 3.10260 D44 -1.07349 -0.00000 -0.00014 -0.00002 -0.00016 -1.07365 D45 1.02520 0.00000 -0.00004 -0.00003 -0.00007 1.02513 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000980 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-8.184309D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5247 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0932 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0982 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5413 -DE/DX = 0.0 ! ! R6 R(2,16) 2.0156 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0922 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5489 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1032 -DE/DX = 0.0 ! ! R10 R(3,12) 1.5355 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0989 -DE/DX = 0.0 ! ! R12 R(4,6) 1.5347 -DE/DX = -0.0001 ! ! R13 R(4,10) 1.0995 -DE/DX = 0.0 ! ! R14 R(6,7) 1.0955 -DE/DX = 0.0 ! ! R15 R(6,8) 1.0924 -DE/DX = 0.0 ! ! R16 R(6,9) 1.0962 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0959 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0952 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,18) 110.9211 -DE/DX = 0.0 ! ! A2 A(2,1,19) 111.6864 -DE/DX = 0.0 ! ! A3 A(2,1,20) 109.4839 -DE/DX = 0.0 ! ! A4 A(18,1,19) 108.0166 -DE/DX = 0.0 ! ! A5 A(18,1,20) 108.3252 -DE/DX = 0.0 ! ! A6 A(19,1,20) 108.308 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.5711 -DE/DX = 0.0 ! ! A8 A(1,2,16) 107.0788 -DE/DX = 0.0 ! ! A9 A(1,2,17) 110.0209 -DE/DX = 0.0 ! ! A10 A(3,2,16) 112.6054 -DE/DX = 0.0 ! ! A11 A(3,2,17) 109.6528 -DE/DX = 0.0 ! ! A12 A(16,2,17) 102.1792 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.2805 -DE/DX = 0.0 ! ! A14 A(2,3,11) 102.651 -DE/DX = 0.0 ! ! A15 A(2,3,12) 114.0242 -DE/DX = 0.0 ! ! A16 A(4,3,11) 104.7938 -DE/DX = 0.0 ! ! A17 A(4,3,12) 112.9119 -DE/DX = 0.0 ! ! A18 A(11,3,12) 106.8613 -DE/DX = 0.0 ! ! A19 A(3,4,5) 106.809 -DE/DX = 0.0 ! ! A20 A(3,4,6) 117.9822 -DE/DX = 0.0 ! ! A21 A(3,4,10) 108.1798 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.4184 -DE/DX = 0.0 ! ! A23 A(5,4,10) 105.6827 -DE/DX = 0.0 ! ! A24 A(6,4,10) 109.0899 -DE/DX = 0.0 ! ! A25 A(4,6,7) 111.6317 -DE/DX = 0.0 ! ! A26 A(4,6,8) 112.0814 -DE/DX = 0.0 ! ! A27 A(4,6,9) 109.7813 -DE/DX = 0.0 ! ! A28 A(7,6,8) 107.5461 -DE/DX = 0.0 ! ! A29 A(7,6,9) 107.4424 -DE/DX = 0.0 ! ! A30 A(8,6,9) 108.1798 -DE/DX = 0.0 ! ! A31 A(3,12,13) 110.1411 -DE/DX = 0.0 ! ! A32 A(3,12,14) 111.5675 -DE/DX = 0.0 ! ! A33 A(3,12,15) 111.3904 -DE/DX = 0.0 ! ! A34 A(13,12,14) 107.5689 -DE/DX = 0.0 ! ! A35 A(13,12,15) 108.392 -DE/DX = 0.0 ! ! A36 A(14,12,15) 107.6344 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 178.4094 -DE/DX = 0.0 ! ! D2 D(18,1,2,16) -55.9549 -DE/DX = 0.0 ! ! D3 D(18,1,2,17) 54.3399 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) -61.0353 -DE/DX = 0.0 ! ! D5 D(19,1,2,16) 64.6005 -DE/DX = 0.0 ! ! D6 D(19,1,2,17) 174.8952 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) 58.9175 -DE/DX = 0.0 ! ! D8 D(20,1,2,16) -175.4468 -DE/DX = 0.0 ! ! D9 D(20,1,2,17) -65.152 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -158.3181 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) -45.4665 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 69.7169 -DE/DX = 0.0 ! ! D13 D(16,2,3,4) 78.9861 -DE/DX = 0.0 ! ! D14 D(16,2,3,11) -168.1624 -DE/DX = 0.0 ! ! D15 D(16,2,3,12) -52.9789 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -34.053 -DE/DX = 0.0 ! ! D17 D(17,2,3,11) 78.7986 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -166.0179 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 162.6876 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -75.0192 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 49.3334 -DE/DX = 0.0 ! ! D22 D(11,3,4,5) 51.1175 -DE/DX = 0.0 ! ! D23 D(11,3,4,6) 173.4108 -DE/DX = 0.0 ! ! D24 D(11,3,4,10) -62.2366 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) -64.8154 -DE/DX = 0.0 ! ! D26 D(12,3,4,6) 57.4778 -DE/DX = 0.0 ! ! D27 D(12,3,4,10) -178.1696 -DE/DX = 0.0 ! ! D28 D(2,3,12,13) -176.3266 -DE/DX = 0.0 ! ! D29 D(2,3,12,14) -56.9407 -DE/DX = 0.0 ! ! D30 D(2,3,12,15) 63.3692 -DE/DX = 0.0 ! ! D31 D(4,3,12,13) 51.0513 -DE/DX = 0.0 ! ! D32 D(4,3,12,14) 170.4372 -DE/DX = 0.0 ! ! D33 D(4,3,12,15) -69.2529 -DE/DX = 0.0 ! ! D34 D(11,3,12,13) -63.6424 -DE/DX = 0.0 ! ! D35 D(11,3,12,14) 55.7435 -DE/DX = 0.0 ! ! D36 D(11,3,12,15) 176.0535 -DE/DX = 0.0 ! ! D37 D(3,4,6,7) -58.3281 -DE/DX = 0.0 ! ! D38 D(3,4,6,8) 62.3933 -DE/DX = 0.0 ! ! D39 D(3,4,6,9) -177.3606 -DE/DX = 0.0 ! ! D40 D(5,4,6,7) 63.1437 -DE/DX = 0.0 ! ! D41 D(5,4,6,8) -176.1349 -DE/DX = 0.0 ! ! D42 D(5,4,6,9) -55.8888 -DE/DX = 0.0 ! ! D43 D(10,4,6,7) 177.7722 -DE/DX = 0.0 ! ! D44 D(10,4,6,8) -61.5064 -DE/DX = 0.0 ! ! D45 D(10,4,6,9) 58.7397 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041392 -0.189589 -0.115112 2 6 0 -0.003502 0.110934 1.378981 3 6 0 1.363465 0.043127 2.087706 4 6 0 1.277117 -0.180421 3.617997 5 1 0 2.269649 -0.519079 3.946176 6 6 0 0.854393 1.005110 4.496202 7 1 0 1.528727 1.859689 4.372937 8 1 0 -0.156868 1.347512 4.264887 9 1 0 0.883451 0.713293 5.552478 10 1 0 0.598451 -1.025331 3.803496 11 1 0 1.795490 -0.891021 1.690496 12 6 0 2.324273 1.177250 1.702517 13 1 0 3.294726 1.031656 2.190305 14 1 0 2.498736 1.207439 0.621765 15 1 0 1.930577 2.152315 2.001828 16 35 0 -0.900511 1.902890 1.595668 17 1 0 -0.707884 -0.560757 1.874497 18 1 0 -0.960446 -0.152674 -0.550984 19 1 0 0.670678 0.525603 -0.652501 20 1 0 0.450233 -1.196359 -0.274115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524678 0.000000 3 C 2.579620 1.541262 0.000000 4 C 3.932327 2.595778 1.548942 0.000000 5 H 4.644109 3.486348 2.142698 1.098868 0.000000 6 C 4.832441 3.354489 2.642994 1.534739 2.151425 7 H 5.153085 3.790731 2.923951 2.189815 2.527771 8 H 4.646114 3.143421 2.958539 2.193025 3.077942 9 H 5.800503 4.309014 3.561486 2.167006 2.453669 10 H 4.045277 2.744398 2.161200 1.099486 1.752013 11 H 2.613251 2.082625 1.103201 2.118708 2.334794 12 C 3.222354 2.580745 1.535498 2.570772 2.813276 13 H 4.170199 3.519131 2.171976 2.752850 2.557077 14 H 2.921167 2.834942 2.189394 3.520784 3.753007 15 H 3.678990 2.880250 2.185787 2.912159 3.321416 16 Br 2.862239 2.015610 2.970927 3.629334 4.630414 17 H 2.158176 1.092180 2.168092 2.669209 3.627574 18 H 1.093173 2.170252 3.521588 4.731581 5.549073 19 H 1.093749 2.180227 2.867310 4.370742 4.979548 20 H 1.098188 2.155833 2.819311 4.106629 4.645410 6 7 8 9 10 6 C 0.000000 7 H 1.095549 0.000000 8 H 1.092427 1.765002 0.000000 9 H 1.096231 1.766897 1.772679 0.000000 10 H 2.160564 3.084318 2.532543 2.482534 0.000000 11 H 3.514678 3.851371 3.930677 4.280251 2.432223 12 C 3.161464 2.868755 3.570825 4.136838 3.499133 13 H 3.357542 2.927161 4.039450 4.149676 3.755459 14 H 4.213795 3.929076 4.510454 5.212031 4.326634 15 H 2.948924 2.422657 3.182227 3.971697 3.888187 16 Br 3.506964 3.690026 2.825983 4.500446 3.961801 17 H 3.430158 4.135600 3.107905 4.205127 2.375580 18 H 5.487093 5.872868 5.107730 6.434446 4.706717 19 H 5.174246 5.269825 5.053817 6.211462 4.718741 20 H 5.269320 5.665480 5.238548 6.146839 4.083887 11 12 13 14 15 11 H 0.000000 12 C 2.134830 0.000000 13 H 2.488815 1.095862 0.000000 14 H 2.457697 1.095160 1.767715 0.000000 15 H 3.062200 1.093314 1.775472 1.766400 0.000000 16 Br 3.883728 3.307144 4.325812 3.603751 2.870930 17 H 2.531760 3.499174 4.319305 3.870177 3.786614 18 H 3.628300 4.199565 5.198441 3.897588 4.493088 19 H 2.960009 2.950446 3.901700 2.330333 3.358422 20 H 2.400550 3.612910 4.373620 3.282867 4.311027 16 17 18 19 20 16 Br 0.000000 17 H 2.486846 0.000000 18 H 2.972717 2.472504 0.000000 19 H 3.069171 3.076739 1.769443 0.000000 20 H 3.863410 2.522252 1.776499 1.776773 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.165069 2.021252 -0.479121 2 6 0 -0.266540 0.801572 -0.651370 3 6 0 1.147364 0.958262 -0.058233 4 6 0 2.201531 -0.002522 -0.662257 5 1 0 3.188519 0.406172 -0.404699 6 6 0 2.160668 -1.476292 -0.235929 7 1 0 2.266903 -1.585983 0.848925 8 1 0 1.226166 -1.961983 -0.526110 9 1 0 2.988915 -2.020988 -0.703942 10 1 0 2.131947 0.056918 -1.757927 11 1 0 1.446523 1.960745 -0.408354 12 6 0 1.181023 0.994094 1.476478 13 1 0 2.203801 1.172064 1.827426 14 1 0 0.550689 1.796433 1.874355 15 1 0 0.828207 0.052242 1.905165 16 35 0 -1.257854 -0.777005 0.115490 17 1 0 -0.194139 0.536775 -1.708488 18 1 0 -2.140443 1.856378 -0.944405 19 1 0 -1.329183 2.256531 0.576340 20 1 0 -0.696859 2.891673 -0.957833 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0413271 1.2790947 0.9727036 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.88679 -61.84867 -56.36855 -56.36508 -56.36497 Alpha occ. eigenvalues -- -10.24595 -10.20218 -10.18977 -10.18484 -10.17541 Alpha occ. eigenvalues -- -10.16754 -8.55893 -6.51187 -6.50004 -6.50003 Alpha occ. eigenvalues -- -2.62758 -2.62428 -2.62427 -2.61483 -2.61483 Alpha occ. eigenvalues -- -0.83617 -0.77229 -0.72624 -0.71249 -0.65680 Alpha occ. eigenvalues -- -0.60585 -0.54497 -0.46903 -0.46367 -0.45286 Alpha occ. eigenvalues -- -0.42452 -0.39691 -0.39253 -0.38345 -0.38165 Alpha occ. eigenvalues -- -0.35659 -0.34434 -0.32875 -0.32150 -0.31791 Alpha occ. eigenvalues -- -0.26411 -0.26060 Alpha virt. eigenvalues -- 0.00396 0.07293 0.11390 0.11661 0.12675 Alpha virt. eigenvalues -- 0.14245 0.14703 0.15785 0.17540 0.17866 Alpha virt. eigenvalues -- 0.18358 0.19436 0.19965 0.21471 0.22786 Alpha virt. eigenvalues -- 0.23189 0.24411 0.25429 0.28304 0.33470 Alpha virt. eigenvalues -- 0.42360 0.43808 0.45762 0.46690 0.48411 Alpha virt. eigenvalues -- 0.50741 0.51598 0.51759 0.52713 0.55548 Alpha virt. eigenvalues -- 0.56315 0.58134 0.61795 0.64457 0.66357 Alpha virt. eigenvalues -- 0.68004 0.68852 0.71289 0.75320 0.75742 Alpha virt. eigenvalues -- 0.79281 0.82248 0.83681 0.84058 0.87291 Alpha virt. eigenvalues -- 0.88423 0.89158 0.90336 0.91728 0.92747 Alpha virt. eigenvalues -- 0.93723 0.94631 0.96145 0.97083 0.99223 Alpha virt. eigenvalues -- 1.00781 1.02752 1.03189 1.08157 1.11341 Alpha virt. eigenvalues -- 1.26996 1.29309 1.41679 1.46067 1.56379 Alpha virt. eigenvalues -- 1.59833 1.63556 1.65198 1.71441 1.72613 Alpha virt. eigenvalues -- 1.75036 1.77473 1.81495 1.86050 1.93956 Alpha virt. eigenvalues -- 1.94942 1.98435 2.01727 2.03467 2.07318 Alpha virt. eigenvalues -- 2.09150 2.13588 2.16391 2.22766 2.29649 Alpha virt. eigenvalues -- 2.30147 2.32689 2.33100 2.34476 2.39993 Alpha virt. eigenvalues -- 2.47045 2.54266 2.60727 2.67806 2.73226 Alpha virt. eigenvalues -- 2.75530 4.08945 4.19893 4.26994 4.38651 Alpha virt. eigenvalues -- 4.46504 4.58478 8.69392 74.04791 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135821 0.354157 -0.039245 0.004077 -0.000185 -0.000008 2 C 0.354157 5.030523 0.348612 -0.039396 0.005368 -0.004161 3 C -0.039245 0.348612 4.948642 0.382458 -0.034266 -0.041344 4 C 0.004077 -0.039396 0.382458 4.997576 0.370557 0.377456 5 H -0.000185 0.005368 -0.034266 0.370557 0.613065 -0.040472 6 C -0.000008 -0.004161 -0.041344 0.377456 -0.040472 5.074583 7 H -0.000005 -0.000321 -0.006382 -0.034508 -0.003921 0.379905 8 H 0.000011 0.002048 -0.003604 -0.032675 0.004997 0.378923 9 H 0.000002 0.000005 0.004530 -0.029145 -0.004359 0.367572 10 H 0.000027 -0.007782 -0.037504 0.369388 -0.037067 -0.039716 11 H -0.006267 -0.050058 0.366600 -0.043284 -0.005989 0.005108 12 C -0.005146 -0.048364 0.373302 -0.048276 -0.004629 -0.005593 13 H -0.000063 0.005323 -0.030829 -0.003891 0.004296 -0.000553 14 H 0.002063 -0.003831 -0.029628 0.004685 -0.000109 0.000137 15 H 0.000013 -0.008114 -0.031286 -0.005424 -0.000193 0.002464 16 Br -0.058848 0.251668 -0.044510 -0.003260 -0.000194 -0.006936 17 H -0.044781 0.370578 -0.046955 -0.005580 0.000059 0.000033 18 H 0.373090 -0.028150 0.004436 -0.000127 0.000003 0.000003 19 H 0.376183 -0.032833 -0.006044 0.000030 0.000003 -0.000002 20 H 0.354223 -0.030120 -0.003842 0.000028 -0.000004 0.000002 7 8 9 10 11 12 1 C -0.000005 0.000011 0.000002 0.000027 -0.006267 -0.005146 2 C -0.000321 0.002048 0.000005 -0.007782 -0.050058 -0.048364 3 C -0.006382 -0.003604 0.004530 -0.037504 0.366600 0.373302 4 C -0.034508 -0.032675 -0.029145 0.369388 -0.043284 -0.048276 5 H -0.003921 0.004997 -0.004359 -0.037067 -0.005989 -0.004629 6 C 0.379905 0.378923 0.367572 -0.039716 0.005108 -0.005593 7 H 0.569732 -0.030826 -0.031754 0.005173 0.000018 0.004499 8 H -0.030826 0.537876 -0.028491 -0.004186 -0.000066 -0.000427 9 H -0.031754 -0.028491 0.586507 -0.003183 -0.000140 -0.000014 10 H 0.005173 -0.004186 -0.003183 0.617120 -0.002098 0.005575 11 H 0.000018 -0.000066 -0.000140 -0.002098 0.640379 -0.044555 12 C 0.004499 -0.000427 -0.000014 0.005575 -0.044555 5.120553 13 H 0.000360 0.000065 -0.000034 0.000009 -0.003200 0.368394 14 H -0.000077 -0.000012 0.000000 -0.000166 -0.004260 0.370218 15 H 0.001382 -0.000047 -0.000040 -0.000023 0.005382 0.376858 16 Br 0.000165 0.008712 0.000464 -0.000126 0.005038 -0.013254 17 H 0.000030 -0.000002 -0.000040 0.006729 -0.000140 0.005263 18 H 0.000000 0.000003 -0.000000 -0.000008 0.000046 0.000005 19 H -0.000001 0.000001 0.000000 0.000001 -0.000005 0.002340 20 H -0.000000 -0.000003 -0.000000 0.000008 0.004866 0.000020 13 14 15 16 17 18 1 C -0.000063 0.002063 0.000013 -0.058848 -0.044781 0.373090 2 C 0.005323 -0.003831 -0.008114 0.251668 0.370578 -0.028150 3 C -0.030829 -0.029628 -0.031286 -0.044510 -0.046955 0.004436 4 C -0.003891 0.004685 -0.005424 -0.003260 -0.005580 -0.000127 5 H 0.004296 -0.000109 -0.000193 -0.000194 0.000059 0.000003 6 C -0.000553 0.000137 0.002464 -0.006936 0.000033 0.000003 7 H 0.000360 -0.000077 0.001382 0.000165 0.000030 0.000000 8 H 0.000065 -0.000012 -0.000047 0.008712 -0.000002 0.000003 9 H -0.000034 0.000000 -0.000040 0.000464 -0.000040 -0.000000 10 H 0.000009 -0.000166 -0.000023 -0.000126 0.006729 -0.000008 11 H -0.003200 -0.004260 0.005382 0.005038 -0.000140 0.000046 12 C 0.368394 0.370218 0.376858 -0.013254 0.005263 0.000005 13 H 0.576034 -0.030204 -0.028946 0.000403 -0.000132 0.000001 14 H -0.030204 0.572648 -0.029540 -0.000206 -0.000052 -0.000086 15 H -0.028946 -0.029540 0.530759 0.012483 0.000143 -0.000007 16 Br 0.000403 -0.000206 0.012483 35.060139 -0.044433 0.000000 17 H -0.000132 -0.000052 0.000143 -0.044433 0.585486 -0.003815 18 H 0.000001 -0.000086 -0.000007 0.000000 -0.003815 0.541719 19 H -0.000108 0.003453 0.000216 -0.001466 0.005094 -0.028008 20 H -0.000011 0.000040 -0.000001 0.005534 -0.001900 -0.028070 19 20 1 C 0.376183 0.354223 2 C -0.032833 -0.030120 3 C -0.006044 -0.003842 4 C 0.000030 0.000028 5 H 0.000003 -0.000004 6 C -0.000002 0.000002 7 H -0.000001 -0.000000 8 H 0.000001 -0.000003 9 H 0.000000 -0.000000 10 H 0.000001 0.000008 11 H -0.000005 0.004866 12 C 0.002340 0.000020 13 H -0.000108 -0.000011 14 H 0.003453 0.000040 15 H 0.000216 -0.000001 16 Br -0.001466 0.005534 17 H 0.005094 -0.001900 18 H -0.028008 -0.028070 19 H 0.541064 -0.028807 20 H -0.028807 0.578441 Mulliken charges: 1 1 C -0.445120 2 C -0.115151 3 C -0.073142 4 C -0.260689 5 H 0.133041 6 C -0.447401 7 H 0.146530 8 H 0.167705 9 H 0.138122 10 H 0.127831 11 H 0.132623 12 C -0.456771 13 H 0.143086 14 H 0.144926 15 H 0.173920 16 Br -0.171374 17 H 0.174415 18 H 0.168965 19 H 0.168888 20 H 0.149596 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042329 2 C 0.059264 3 C 0.059482 4 C 0.000183 6 C 0.004956 12 C 0.005160 16 Br -0.171374 Electronic spatial extent (au): = 1320.4347 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1545 Y= 1.7812 Z= -0.6517 Tot= 2.2204 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.0934 YY= -57.1301 ZZ= -57.5338 XY= -0.8037 XZ= 0.2594 YZ= -0.8918 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1743 YY= 0.7890 ZZ= 0.3853 XY= -0.8037 XZ= 0.2594 YZ= -0.8918 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.0369 YYY= -21.4474 ZZZ= 1.4961 XYY= -15.4631 XXY= -6.7058 XXZ= 1.6317 XZZ= -13.4551 YZZ= -7.2192 YYZ= 1.4024 XYZ= 1.2842 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -853.9496 YYYY= -558.2232 ZZZZ= -257.6250 XXXY= 32.1451 XXXZ= -2.0198 YYYX= 35.6603 YYYZ= -6.5255 ZZZX= -4.4599 ZZZY= -5.1964 XXYY= -232.8215 XXZZ= -185.6707 YYZZ= -134.6533 XXYZ= -1.9636 YYXZ= -4.9475 ZZXY= 8.4224 N-N= 5.417148106217D+02 E-N=-7.763461221807D+03 KE= 2.789982147002D+03 B after Tr= -0.303445 -0.113700 0.346613 Rot= 0.996632 -0.031851 -0.043433 -0.061839 Ang= -9.41 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 C,4,B5,3,A4,2,D3,0 H,6,B6,4,A5,3,D4,0 H,6,B7,4,A6,3,D5,0 H,6,B8,4,A7,3,D6,0 H,4,B9,3,A8,2,D7,0 H,3,B10,2,A9,1,D8,0 C,3,B11,2,A10,1,D9,0 H,12,B12,3,A11,2,D10,0 H,12,B13,3,A12,2,D11,0 H,12,B14,3,A13,2,D12,0 Br,2,B15,1,A14,3,D13,0 H,2,B16,1,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.52467815 B2=1.54126201 B3=1.54894202 B4=1.0988681 B5=1.53473864 B6=1.09554864 B7=1.09242662 B8=1.0962305 B9=1.09948563 B10=1.10320135 B11=1.53549836 B12=1.09586151 B13=1.09515973 B14=1.09331423 B15=2.01560975 B16=1.09218021 B17=1.0931727 B18=1.09374895 B19=1.09818836 A1=114.57113427 A2=114.28046971 A3=106.808998 A4=117.98224178 A5=111.63165479 A6=112.08144507 A7=109.78128857 A8=108.17977734 A9=102.65103795 A10=114.02423662 A11=110.14107838 A12=111.56753309 A13=111.39037184 A14=107.0787895 A15=110.02089044 A16=110.92112711 A17=111.68644927 A18=109.48392015 D1=-158.31811273 D2=162.68758473 D3=-75.01916215 D4=-58.32811128 D5=62.39333338 D6=-177.36055411 D7=49.33341208 D8=-45.46653435 D9=69.71694089 D10=-176.32660302 D11=-56.94071751 D12=63.3692379 D13=125.63577613 D14=-124.06947197 D15=178.40936798 D16=-61.03531244 D17=58.91745197 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-31G(d)\C6H13Br1\NCGRECO\17-Sep-2024 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H13Br\\0,1\C,0.041 3923224,-0.1895892983,-0.1151115764\C,-0.0035021769,0.110933989,1.3789 813551\C,1.3634654049,0.0431273851,2.0877058901\C,1.2771165892,-0.1804 210989,3.6179971478\H,2.2696489258,-0.5190789945,3.9461761902\C,0.8543 932011,1.005109985,4.4962019607\H,1.5287274969,1.8596892532,4.37293659 38\H,-0.1568683227,1.3475123444,4.264886854\H,0.8834508956,0.713292583 2,5.5524782372\H,0.5984514879,-1.0253308428,3.8034961027\H,1.795489604 6,-0.8910205214,1.6904956252\C,2.3242732347,1.1772496263,1.7025172655\ H,3.294725634,1.0316558168,2.19030516\H,2.498736376,1.2074394201,0.621 7647433\H,1.9305772697,2.1523149914,2.0018281893\Br,-0.9005110478,1.90 28895907,1.5956675081\H,-0.7078837418,-0.5607568372,1.8744969109\H,-0. 9604457374,-0.1526743961,-0.5509835061\H,0.670677704,0.5256027409,-0.6 525006587\H,0.4502329109,-1.1963589161,-0.274114677\\Version=ES64L-G16 RevC.01\State=1-A\HF=-2808.1894043\RMSD=8.955e-09\RMSF=1.045e-05\Dipol e=0.4581362,-0.7359684,-0.1075506\Quadrupole=-0.7185693,0.5633548,0.15 52146,0.5357191,-0.1306209,0.833737\PG=C01 [X(C6H13Br1)]\\@ The archive entry for this job was punched. WE ARE REACHING THE STAGE WHERE THE PROBLEMS WE MUST SOLVE ARE GOING TO BECOME INSOLUBLE WITHOUT COMPUTERS. I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV Job cpu time: 0 days 0 hours 22 minutes 34.7 seconds. Elapsed time: 0 days 0 hours 6 minutes 15.6 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Sep 17 10:49:57 2024. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/154432/Gau-2945610.chk" ------- C6H13Br ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0413923224,-0.1895892983,-0.1151115764 C,0,-0.0035021769,0.110933989,1.3789813551 C,0,1.3634654049,0.0431273851,2.0877058901 C,0,1.2771165892,-0.1804210989,3.6179971478 H,0,2.2696489258,-0.5190789945,3.9461761902 C,0,0.8543932011,1.005109985,4.4962019607 H,0,1.5287274969,1.8596892532,4.3729365938 H,0,-0.1568683227,1.3475123444,4.264886854 H,0,0.8834508956,0.7132925832,5.5524782372 H,0,0.5984514879,-1.0253308428,3.8034961027 H,0,1.7954896046,-0.8910205214,1.6904956252 C,0,2.3242732347,1.1772496263,1.7025172655 H,0,3.294725634,1.0316558168,2.19030516 H,0,2.498736376,1.2074394201,0.6217647433 H,0,1.9305772697,2.1523149914,2.0018281893 Br,0,-0.9005110478,1.9028895907,1.5956675081 H,0,-0.7078837418,-0.5607568372,1.8744969109 H,0,-0.9604457374,-0.1526743961,-0.5509835061 H,0,0.670677704,0.5256027409,-0.6525006587 H,0,0.4502329109,-1.1963589161,-0.274114677 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5247 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.0932 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0937 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0982 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5413 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.0156 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.0922 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5489 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.1032 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.5355 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0989 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.5347 calculate D2E/DX2 analytically ! ! R13 R(4,10) 1.0995 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.0955 calculate D2E/DX2 analytically ! ! R15 R(6,8) 1.0924 calculate D2E/DX2 analytically ! ! R16 R(6,9) 1.0962 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0959 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0952 calculate D2E/DX2 analytically ! ! R19 R(12,15) 1.0933 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 110.9211 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 111.6864 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 109.4839 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 108.0166 calculate D2E/DX2 analytically ! ! A5 A(18,1,20) 108.3252 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 108.308 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.5711 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 107.0788 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 110.0209 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 112.6054 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 109.6528 calculate D2E/DX2 analytically ! ! A12 A(16,2,17) 102.1792 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 114.2805 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 102.651 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 114.0242 calculate D2E/DX2 analytically ! ! A16 A(4,3,11) 104.7938 calculate D2E/DX2 analytically ! ! A17 A(4,3,12) 112.9119 calculate D2E/DX2 analytically ! ! A18 A(11,3,12) 106.8613 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 106.809 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 117.9822 calculate D2E/DX2 analytically ! ! A21 A(3,4,10) 108.1798 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 108.4184 calculate D2E/DX2 analytically ! ! A23 A(5,4,10) 105.6827 calculate D2E/DX2 analytically ! ! A24 A(6,4,10) 109.0899 calculate D2E/DX2 analytically ! ! A25 A(4,6,7) 111.6317 calculate D2E/DX2 analytically ! ! A26 A(4,6,8) 112.0814 calculate D2E/DX2 analytically ! ! A27 A(4,6,9) 109.7813 calculate D2E/DX2 analytically ! ! A28 A(7,6,8) 107.5461 calculate D2E/DX2 analytically ! ! A29 A(7,6,9) 107.4424 calculate D2E/DX2 analytically ! ! A30 A(8,6,9) 108.1798 calculate D2E/DX2 analytically ! ! A31 A(3,12,13) 110.1411 calculate D2E/DX2 analytically ! ! A32 A(3,12,14) 111.5675 calculate D2E/DX2 analytically ! ! A33 A(3,12,15) 111.3904 calculate D2E/DX2 analytically ! ! A34 A(13,12,14) 107.5689 calculate D2E/DX2 analytically ! ! A35 A(13,12,15) 108.392 calculate D2E/DX2 analytically ! ! A36 A(14,12,15) 107.6344 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) 178.4094 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,16) -55.9549 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,17) 54.3399 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,3) -61.0353 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,16) 64.6005 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,17) 174.8952 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,3) 58.9175 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,16) -175.4468 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,17) -65.152 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -158.3181 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,11) -45.4665 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 69.7169 calculate D2E/DX2 analytically ! ! D13 D(16,2,3,4) 78.9861 calculate D2E/DX2 analytically ! ! D14 D(16,2,3,11) -168.1624 calculate D2E/DX2 analytically ! ! D15 D(16,2,3,12) -52.9789 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,4) -34.053 calculate D2E/DX2 analytically ! ! D17 D(17,2,3,11) 78.7986 calculate D2E/DX2 analytically ! ! D18 D(17,2,3,12) -166.0179 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 162.6876 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,6) -75.0192 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) 49.3334 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,5) 51.1175 calculate D2E/DX2 analytically ! ! D23 D(11,3,4,6) 173.4108 calculate D2E/DX2 analytically ! ! D24 D(11,3,4,10) -62.2366 calculate D2E/DX2 analytically ! ! D25 D(12,3,4,5) -64.8154 calculate D2E/DX2 analytically ! ! D26 D(12,3,4,6) 57.4778 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,10) -178.1696 calculate D2E/DX2 analytically ! ! D28 D(2,3,12,13) -176.3266 calculate D2E/DX2 analytically ! ! D29 D(2,3,12,14) -56.9407 calculate D2E/DX2 analytically ! ! D30 D(2,3,12,15) 63.3692 calculate D2E/DX2 analytically ! ! D31 D(4,3,12,13) 51.0513 calculate D2E/DX2 analytically ! ! D32 D(4,3,12,14) 170.4372 calculate D2E/DX2 analytically ! ! D33 D(4,3,12,15) -69.2529 calculate D2E/DX2 analytically ! ! D34 D(11,3,12,13) -63.6424 calculate D2E/DX2 analytically ! ! D35 D(11,3,12,14) 55.7435 calculate D2E/DX2 analytically ! ! D36 D(11,3,12,15) 176.0535 calculate D2E/DX2 analytically ! ! D37 D(3,4,6,7) -58.3281 calculate D2E/DX2 analytically ! ! D38 D(3,4,6,8) 62.3933 calculate D2E/DX2 analytically ! ! D39 D(3,4,6,9) -177.3606 calculate D2E/DX2 analytically ! ! D40 D(5,4,6,7) 63.1437 calculate D2E/DX2 analytically ! ! D41 D(5,4,6,8) -176.1349 calculate D2E/DX2 analytically ! ! D42 D(5,4,6,9) -55.8888 calculate D2E/DX2 analytically ! ! D43 D(10,4,6,7) 177.7722 calculate D2E/DX2 analytically ! ! D44 D(10,4,6,8) -61.5064 calculate D2E/DX2 analytically ! ! D45 D(10,4,6,9) 58.7397 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041392 -0.189589 -0.115112 2 6 0 -0.003502 0.110934 1.378981 3 6 0 1.363465 0.043127 2.087706 4 6 0 1.277117 -0.180421 3.617997 5 1 0 2.269649 -0.519079 3.946176 6 6 0 0.854393 1.005110 4.496202 7 1 0 1.528727 1.859689 4.372937 8 1 0 -0.156868 1.347512 4.264887 9 1 0 0.883451 0.713293 5.552478 10 1 0 0.598451 -1.025331 3.803496 11 1 0 1.795490 -0.891021 1.690496 12 6 0 2.324273 1.177250 1.702517 13 1 0 3.294726 1.031656 2.190305 14 1 0 2.498736 1.207439 0.621765 15 1 0 1.930577 2.152315 2.001828 16 35 0 -0.900511 1.902890 1.595668 17 1 0 -0.707884 -0.560757 1.874497 18 1 0 -0.960446 -0.152674 -0.550984 19 1 0 0.670678 0.525603 -0.652501 20 1 0 0.450233 -1.196359 -0.274115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524678 0.000000 3 C 2.579620 1.541262 0.000000 4 C 3.932327 2.595778 1.548942 0.000000 5 H 4.644109 3.486348 2.142698 1.098868 0.000000 6 C 4.832441 3.354489 2.642994 1.534739 2.151425 7 H 5.153085 3.790731 2.923951 2.189815 2.527771 8 H 4.646114 3.143421 2.958539 2.193025 3.077942 9 H 5.800503 4.309014 3.561486 2.167006 2.453669 10 H 4.045277 2.744398 2.161200 1.099486 1.752013 11 H 2.613251 2.082625 1.103201 2.118708 2.334794 12 C 3.222354 2.580745 1.535498 2.570772 2.813276 13 H 4.170199 3.519131 2.171976 2.752850 2.557077 14 H 2.921167 2.834942 2.189394 3.520784 3.753007 15 H 3.678990 2.880250 2.185787 2.912159 3.321416 16 Br 2.862239 2.015610 2.970927 3.629334 4.630414 17 H 2.158176 1.092180 2.168092 2.669209 3.627574 18 H 1.093173 2.170252 3.521588 4.731581 5.549073 19 H 1.093749 2.180227 2.867310 4.370742 4.979548 20 H 1.098188 2.155833 2.819311 4.106629 4.645410 6 7 8 9 10 6 C 0.000000 7 H 1.095549 0.000000 8 H 1.092427 1.765002 0.000000 9 H 1.096231 1.766897 1.772679 0.000000 10 H 2.160564 3.084318 2.532543 2.482534 0.000000 11 H 3.514678 3.851371 3.930677 4.280251 2.432223 12 C 3.161464 2.868755 3.570825 4.136838 3.499133 13 H 3.357542 2.927161 4.039450 4.149676 3.755459 14 H 4.213795 3.929076 4.510454 5.212031 4.326634 15 H 2.948924 2.422657 3.182227 3.971697 3.888187 16 Br 3.506964 3.690026 2.825983 4.500446 3.961801 17 H 3.430158 4.135600 3.107905 4.205127 2.375580 18 H 5.487093 5.872868 5.107730 6.434446 4.706717 19 H 5.174246 5.269825 5.053817 6.211462 4.718741 20 H 5.269320 5.665480 5.238548 6.146839 4.083887 11 12 13 14 15 11 H 0.000000 12 C 2.134830 0.000000 13 H 2.488815 1.095862 0.000000 14 H 2.457697 1.095160 1.767715 0.000000 15 H 3.062200 1.093314 1.775472 1.766400 0.000000 16 Br 3.883728 3.307144 4.325812 3.603751 2.870930 17 H 2.531760 3.499174 4.319305 3.870177 3.786614 18 H 3.628300 4.199565 5.198441 3.897588 4.493088 19 H 2.960009 2.950446 3.901700 2.330333 3.358422 20 H 2.400550 3.612910 4.373620 3.282867 4.311027 16 17 18 19 20 16 Br 0.000000 17 H 2.486846 0.000000 18 H 2.972717 2.472504 0.000000 19 H 3.069171 3.076739 1.769443 0.000000 20 H 3.863410 2.522252 1.776499 1.776773 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.165069 2.021252 -0.479121 2 6 0 -0.266540 0.801572 -0.651370 3 6 0 1.147364 0.958262 -0.058233 4 6 0 2.201531 -0.002522 -0.662257 5 1 0 3.188519 0.406172 -0.404699 6 6 0 2.160668 -1.476292 -0.235929 7 1 0 2.266903 -1.585983 0.848925 8 1 0 1.226166 -1.961983 -0.526110 9 1 0 2.988915 -2.020988 -0.703942 10 1 0 2.131947 0.056918 -1.757927 11 1 0 1.446523 1.960745 -0.408354 12 6 0 1.181023 0.994094 1.476478 13 1 0 2.203801 1.172064 1.827426 14 1 0 0.550689 1.796433 1.874355 15 1 0 0.828207 0.052242 1.905165 16 35 0 -1.257854 -0.777005 0.115490 17 1 0 -0.194139 0.536775 -1.708488 18 1 0 -2.140443 1.856378 -0.944405 19 1 0 -1.329183 2.256531 0.576340 20 1 0 -0.696859 2.891673 -0.957833 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0413271 1.2790947 0.9727036 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 541.7148106217 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 7.34D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/154432/Gau-2945610.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2808.18940429 A.U. after 1 cycles NFock= 1 Conv=0.38D-08 -V/T= 2.0065 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 146 NBasis= 146 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 146 NOA= 42 NOB= 42 NVA= 104 NVB= 104 **** Warning!!: The largest alpha MO coefficient is 0.19784379D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=61483427. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.93D-15 1.59D-09 XBig12= 6.13D+01 2.84D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.93D-15 1.59D-09 XBig12= 4.93D+00 4.40D-01. 60 vectors produced by pass 2 Test12= 6.93D-15 1.59D-09 XBig12= 6.55D-02 3.30D-02. 60 vectors produced by pass 3 Test12= 6.93D-15 1.59D-09 XBig12= 1.31D-04 1.15D-03. 60 vectors produced by pass 4 Test12= 6.93D-15 1.59D-09 XBig12= 1.45D-07 3.94D-05. 20 vectors produced by pass 5 Test12= 6.93D-15 1.59D-09 XBig12= 8.59D-11 9.63D-07. 3 vectors produced by pass 6 Test12= 6.93D-15 1.59D-09 XBig12= 5.45D-14 3.57D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 323 with 63 vectors. Isotropic polarizability for W= 0.000000 80.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.88679 -61.84867 -56.36855 -56.36508 -56.36497 Alpha occ. eigenvalues -- -10.24595 -10.20218 -10.18977 -10.18484 -10.17541 Alpha occ. eigenvalues -- -10.16754 -8.55893 -6.51187 -6.50004 -6.50003 Alpha occ. eigenvalues -- -2.62758 -2.62428 -2.62427 -2.61483 -2.61483 Alpha occ. eigenvalues -- -0.83617 -0.77229 -0.72624 -0.71249 -0.65680 Alpha occ. eigenvalues -- -0.60585 -0.54497 -0.46903 -0.46367 -0.45286 Alpha occ. eigenvalues -- -0.42452 -0.39691 -0.39253 -0.38345 -0.38165 Alpha occ. eigenvalues -- -0.35659 -0.34434 -0.32875 -0.32150 -0.31791 Alpha occ. eigenvalues -- -0.26411 -0.26060 Alpha virt. eigenvalues -- 0.00396 0.07293 0.11390 0.11661 0.12675 Alpha virt. eigenvalues -- 0.14245 0.14703 0.15785 0.17540 0.17866 Alpha virt. eigenvalues -- 0.18358 0.19436 0.19965 0.21471 0.22786 Alpha virt. eigenvalues -- 0.23189 0.24411 0.25429 0.28304 0.33470 Alpha virt. eigenvalues -- 0.42360 0.43808 0.45762 0.46690 0.48411 Alpha virt. eigenvalues -- 0.50741 0.51598 0.51759 0.52713 0.55548 Alpha virt. eigenvalues -- 0.56315 0.58134 0.61795 0.64458 0.66357 Alpha virt. eigenvalues -- 0.68004 0.68852 0.71289 0.75320 0.75742 Alpha virt. eigenvalues -- 0.79281 0.82248 0.83681 0.84058 0.87291 Alpha virt. eigenvalues -- 0.88423 0.89158 0.90336 0.91728 0.92747 Alpha virt. eigenvalues -- 0.93723 0.94631 0.96145 0.97083 0.99223 Alpha virt. eigenvalues -- 1.00781 1.02752 1.03189 1.08157 1.11341 Alpha virt. eigenvalues -- 1.26996 1.29309 1.41679 1.46067 1.56379 Alpha virt. eigenvalues -- 1.59833 1.63556 1.65198 1.71441 1.72613 Alpha virt. eigenvalues -- 1.75036 1.77473 1.81495 1.86050 1.93956 Alpha virt. eigenvalues -- 1.94942 1.98435 2.01727 2.03467 2.07318 Alpha virt. eigenvalues -- 2.09150 2.13588 2.16391 2.22766 2.29649 Alpha virt. eigenvalues -- 2.30147 2.32689 2.33100 2.34476 2.39993 Alpha virt. eigenvalues -- 2.47045 2.54266 2.60727 2.67806 2.73226 Alpha virt. eigenvalues -- 2.75530 4.08945 4.19893 4.26994 4.38651 Alpha virt. eigenvalues -- 4.46504 4.58478 8.69392 74.04791 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135821 0.354157 -0.039245 0.004077 -0.000185 -0.000008 2 C 0.354157 5.030522 0.348612 -0.039396 0.005368 -0.004161 3 C -0.039245 0.348612 4.948643 0.382458 -0.034266 -0.041344 4 C 0.004077 -0.039396 0.382458 4.997576 0.370557 0.377456 5 H -0.000185 0.005368 -0.034266 0.370557 0.613065 -0.040472 6 C -0.000008 -0.004161 -0.041344 0.377456 -0.040472 5.074583 7 H -0.000005 -0.000321 -0.006382 -0.034508 -0.003921 0.379905 8 H 0.000011 0.002048 -0.003604 -0.032675 0.004997 0.378923 9 H 0.000002 0.000005 0.004530 -0.029145 -0.004359 0.367572 10 H 0.000027 -0.007782 -0.037504 0.369388 -0.037067 -0.039716 11 H -0.006267 -0.050058 0.366600 -0.043284 -0.005989 0.005108 12 C -0.005146 -0.048364 0.373302 -0.048276 -0.004629 -0.005593 13 H -0.000063 0.005323 -0.030829 -0.003891 0.004296 -0.000553 14 H 0.002063 -0.003831 -0.029628 0.004685 -0.000109 0.000137 15 H 0.000013 -0.008114 -0.031286 -0.005424 -0.000193 0.002464 16 Br -0.058848 0.251668 -0.044510 -0.003260 -0.000194 -0.006936 17 H -0.044781 0.370578 -0.046955 -0.005580 0.000059 0.000033 18 H 0.373090 -0.028150 0.004436 -0.000127 0.000003 0.000003 19 H 0.376183 -0.032833 -0.006044 0.000030 0.000003 -0.000002 20 H 0.354223 -0.030120 -0.003842 0.000028 -0.000004 0.000002 7 8 9 10 11 12 1 C -0.000005 0.000011 0.000002 0.000027 -0.006267 -0.005146 2 C -0.000321 0.002048 0.000005 -0.007782 -0.050058 -0.048364 3 C -0.006382 -0.003604 0.004530 -0.037504 0.366600 0.373302 4 C -0.034508 -0.032675 -0.029145 0.369388 -0.043284 -0.048276 5 H -0.003921 0.004997 -0.004359 -0.037067 -0.005989 -0.004629 6 C 0.379905 0.378923 0.367572 -0.039716 0.005108 -0.005593 7 H 0.569732 -0.030826 -0.031754 0.005173 0.000018 0.004499 8 H -0.030826 0.537876 -0.028491 -0.004186 -0.000066 -0.000427 9 H -0.031754 -0.028491 0.586507 -0.003183 -0.000140 -0.000014 10 H 0.005173 -0.004186 -0.003183 0.617120 -0.002098 0.005575 11 H 0.000018 -0.000066 -0.000140 -0.002098 0.640379 -0.044555 12 C 0.004499 -0.000427 -0.000014 0.005575 -0.044555 5.120553 13 H 0.000360 0.000065 -0.000034 0.000009 -0.003200 0.368394 14 H -0.000077 -0.000012 0.000000 -0.000166 -0.004260 0.370218 15 H 0.001382 -0.000047 -0.000040 -0.000023 0.005382 0.376858 16 Br 0.000165 0.008712 0.000464 -0.000126 0.005038 -0.013254 17 H 0.000030 -0.000002 -0.000040 0.006729 -0.000140 0.005263 18 H 0.000000 0.000003 -0.000000 -0.000008 0.000046 0.000005 19 H -0.000001 0.000001 0.000000 0.000001 -0.000005 0.002340 20 H -0.000000 -0.000003 -0.000000 0.000008 0.004866 0.000020 13 14 15 16 17 18 1 C -0.000063 0.002063 0.000013 -0.058848 -0.044781 0.373090 2 C 0.005323 -0.003831 -0.008114 0.251668 0.370578 -0.028150 3 C -0.030829 -0.029628 -0.031286 -0.044510 -0.046955 0.004436 4 C -0.003891 0.004685 -0.005424 -0.003260 -0.005580 -0.000127 5 H 0.004296 -0.000109 -0.000193 -0.000194 0.000059 0.000003 6 C -0.000553 0.000137 0.002464 -0.006936 0.000033 0.000003 7 H 0.000360 -0.000077 0.001382 0.000165 0.000030 0.000000 8 H 0.000065 -0.000012 -0.000047 0.008712 -0.000002 0.000003 9 H -0.000034 0.000000 -0.000040 0.000464 -0.000040 -0.000000 10 H 0.000009 -0.000166 -0.000023 -0.000126 0.006729 -0.000008 11 H -0.003200 -0.004260 0.005382 0.005038 -0.000140 0.000046 12 C 0.368394 0.370218 0.376858 -0.013254 0.005263 0.000005 13 H 0.576034 -0.030204 -0.028946 0.000403 -0.000132 0.000001 14 H -0.030204 0.572648 -0.029540 -0.000206 -0.000052 -0.000086 15 H -0.028946 -0.029540 0.530759 0.012483 0.000143 -0.000007 16 Br 0.000403 -0.000206 0.012483 35.060140 -0.044433 0.000000 17 H -0.000132 -0.000052 0.000143 -0.044433 0.585486 -0.003815 18 H 0.000001 -0.000086 -0.000007 0.000000 -0.003815 0.541719 19 H -0.000108 0.003453 0.000216 -0.001466 0.005094 -0.028008 20 H -0.000011 0.000040 -0.000001 0.005534 -0.001900 -0.028070 19 20 1 C 0.376183 0.354223 2 C -0.032833 -0.030120 3 C -0.006044 -0.003842 4 C 0.000030 0.000028 5 H 0.000003 -0.000004 6 C -0.000002 0.000002 7 H -0.000001 -0.000000 8 H 0.000001 -0.000003 9 H 0.000000 -0.000000 10 H 0.000001 0.000008 11 H -0.000005 0.004866 12 C 0.002340 0.000020 13 H -0.000108 -0.000011 14 H 0.003453 0.000040 15 H 0.000216 -0.000001 16 Br -0.001466 0.005534 17 H 0.005094 -0.001900 18 H -0.028008 -0.028070 19 H 0.541064 -0.028807 20 H -0.028807 0.578441 Mulliken charges: 1 1 C -0.445120 2 C -0.115150 3 C -0.073142 4 C -0.260689 5 H 0.133041 6 C -0.447400 7 H 0.146530 8 H 0.167705 9 H 0.138122 10 H 0.127831 11 H 0.132623 12 C -0.456771 13 H 0.143086 14 H 0.144926 15 H 0.173919 16 Br -0.171374 17 H 0.174415 18 H 0.168965 19 H 0.168888 20 H 0.149596 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042329 2 C 0.059265 3 C 0.059481 4 C 0.000183 6 C 0.004956 12 C 0.005160 16 Br -0.171374 APT charges: 1 1 C -0.002259 2 C 0.411247 3 C 0.060072 4 C 0.141565 5 H -0.059767 6 C 0.042874 7 H -0.015724 8 H 0.010909 9 H -0.037626 10 H -0.060876 11 H -0.081835 12 C 0.031086 13 H -0.020453 14 H -0.018449 15 H 0.016621 16 Br -0.337507 17 H -0.067158 18 H -0.000081 19 H 0.010065 20 H -0.022702 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.014977 2 C 0.344088 3 C -0.021763 4 C 0.020922 6 C 0.000432 12 C 0.008805 16 Br -0.337507 Electronic spatial extent (au): = 1320.4347 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1545 Y= 1.7812 Z= -0.6517 Tot= 2.2204 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.0934 YY= -57.1301 ZZ= -57.5338 XY= -0.8037 XZ= 0.2594 YZ= -0.8918 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1743 YY= 0.7890 ZZ= 0.3853 XY= -0.8037 XZ= 0.2594 YZ= -0.8918 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.0369 YYY= -21.4474 ZZZ= 1.4961 XYY= -15.4631 XXY= -6.7058 XXZ= 1.6317 XZZ= -13.4551 YZZ= -7.2192 YYZ= 1.4024 XYZ= 1.2842 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -853.9496 YYYY= -558.2233 ZZZZ= -257.6250 XXXY= 32.1450 XXXZ= -2.0198 YYYX= 35.6603 YYYZ= -6.5255 ZZZX= -4.4599 ZZZY= -5.1964 XXYY= -232.8215 XXZZ= -185.6707 YYZZ= -134.6533 XXYZ= -1.9636 YYXZ= -4.9475 ZZXY= 8.4224 N-N= 5.417148106217D+02 E-N=-7.763461221961D+03 KE= 2.789982147385D+03 Exact polarizability: 85.168 1.857 84.944 -0.820 -2.283 70.391 Approx polarizability: 115.205 12.018 123.992 -4.041 -7.500 105.679 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.6650 -4.0985 -0.0169 -0.0166 -0.0145 5.9176 Low frequencies --- 46.8935 97.8603 179.3047 Diagonal vibrational polarizability: 3.7048126 5.3621593 2.1129449 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 46.8742 97.8588 179.3046 Red. masses -- 2.3871 2.5108 4.1516 Frc consts -- 0.0031 0.0142 0.0786 IR Inten -- 0.2220 0.1040 0.8424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.17 0.04 -0.00 -0.07 -0.09 0.06 -0.08 2 6 -0.04 0.05 0.02 0.01 -0.03 -0.01 -0.07 0.07 -0.05 3 6 -0.00 -0.00 -0.05 0.01 -0.03 0.01 -0.09 -0.01 0.01 4 6 -0.07 -0.08 -0.06 0.04 0.05 -0.07 -0.17 -0.06 -0.05 5 1 -0.04 -0.00 -0.27 0.03 0.17 -0.22 -0.13 -0.05 -0.22 6 6 0.05 -0.01 0.20 0.23 0.08 0.04 -0.09 -0.04 0.07 7 1 0.24 0.19 0.20 0.59 0.16 0.01 0.11 0.05 0.06 8 1 0.02 -0.08 0.44 0.15 0.04 0.38 -0.13 -0.07 0.27 9 1 -0.01 -0.06 0.16 0.09 0.07 -0.19 -0.16 -0.06 -0.04 10 1 -0.23 -0.26 -0.06 -0.11 -0.02 -0.06 -0.31 -0.15 -0.05 11 1 0.02 -0.03 -0.12 -0.04 0.01 0.10 -0.01 0.00 0.14 12 6 0.07 0.06 -0.06 0.00 -0.16 0.02 -0.17 -0.22 0.02 13 1 0.11 -0.06 -0.11 -0.01 -0.11 0.03 -0.20 -0.20 0.10 14 1 0.20 0.17 -0.07 -0.06 -0.25 0.09 -0.25 -0.31 0.09 15 1 -0.04 0.13 -0.00 0.08 -0.23 -0.07 -0.13 -0.29 -0.13 16 35 0.00 -0.01 -0.05 -0.06 0.02 0.02 0.12 0.04 0.01 17 1 -0.10 0.13 -0.00 0.02 -0.07 0.00 -0.05 0.07 -0.05 18 1 -0.04 0.08 0.18 0.03 -0.01 -0.04 -0.10 0.00 -0.04 19 1 -0.01 -0.08 0.20 0.07 0.07 -0.08 -0.06 0.13 -0.09 20 1 -0.04 0.08 0.26 0.06 -0.05 -0.14 -0.13 0.04 -0.16 4 5 6 A A A Frequencies -- 225.1596 235.6613 242.8979 Red. masses -- 1.0811 1.6107 1.1445 Frc consts -- 0.0323 0.0527 0.0398 IR Inten -- 0.0205 0.2360 0.2883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.00 0.00 0.09 0.05 0.05 0.01 2 6 0.01 -0.00 0.01 -0.03 -0.01 -0.05 -0.01 0.01 0.01 3 6 0.00 -0.00 0.01 -0.02 -0.05 -0.07 -0.01 0.01 -0.01 4 6 -0.01 -0.02 0.02 0.04 -0.03 0.00 -0.01 0.01 0.00 5 1 0.01 -0.04 0.01 -0.00 0.03 0.09 -0.01 0.01 0.01 6 6 -0.01 -0.04 -0.01 0.11 -0.03 0.01 -0.03 0.02 0.03 7 1 0.22 -0.08 -0.04 -0.31 -0.00 0.05 -0.13 0.04 0.04 8 1 -0.11 0.03 0.18 0.29 -0.18 -0.35 0.00 0.00 -0.04 9 1 -0.15 -0.07 -0.21 0.38 0.10 0.35 0.02 0.02 0.12 10 1 -0.02 -0.01 0.02 0.14 -0.04 -0.00 0.01 -0.00 0.00 11 1 0.01 -0.01 -0.02 -0.01 -0.05 -0.06 -0.02 0.02 -0.00 12 6 0.01 0.05 0.01 -0.09 -0.04 -0.07 0.02 -0.01 -0.01 13 1 -0.07 0.56 -0.02 -0.15 0.17 -0.03 -0.01 0.21 -0.04 14 1 -0.37 -0.24 -0.00 -0.28 -0.18 -0.10 -0.14 -0.15 0.03 15 1 0.47 -0.10 0.04 0.08 -0.11 -0.09 0.24 -0.09 -0.01 16 35 0.00 0.00 -0.01 -0.00 0.03 0.01 -0.00 -0.02 -0.01 17 1 0.02 0.01 0.01 -0.09 0.03 -0.06 -0.04 0.01 0.01 18 1 0.04 0.02 -0.11 0.01 0.09 0.04 -0.14 -0.06 0.44 19 1 -0.14 -0.11 0.01 -0.03 -0.15 0.11 0.48 0.37 0.01 20 1 0.04 0.03 0.14 0.03 0.06 0.22 -0.12 -0.10 -0.43 7 8 9 A A A Frequencies -- 263.0681 289.4605 293.8986 Red. masses -- 1.8661 2.2255 2.2660 Frc consts -- 0.0761 0.1099 0.1153 IR Inten -- 0.1335 1.1601 0.2952 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 -0.05 0.18 0.16 -0.03 -0.03 0.09 -0.09 2 6 0.01 -0.00 0.02 -0.00 0.03 -0.00 -0.05 0.05 0.08 3 6 0.02 0.03 0.01 -0.01 0.02 -0.02 -0.05 -0.03 0.09 4 6 -0.01 0.04 -0.04 -0.04 0.04 -0.06 -0.12 -0.07 -0.01 5 1 0.01 0.02 -0.08 -0.02 0.04 -0.12 -0.11 -0.00 -0.17 6 6 -0.08 0.08 0.08 -0.06 0.08 0.02 0.13 -0.10 -0.06 7 1 -0.42 0.18 0.12 -0.13 0.15 0.03 -0.05 -0.12 -0.05 8 1 0.02 0.02 -0.15 -0.05 0.06 -0.00 0.32 -0.33 -0.28 9 1 0.07 0.05 0.39 -0.04 0.04 0.11 0.37 0.15 0.08 10 1 -0.04 -0.02 -0.04 -0.10 0.01 -0.05 -0.28 -0.07 -0.00 11 1 -0.02 0.06 0.05 -0.02 0.03 0.01 0.00 -0.06 0.04 12 6 0.17 -0.10 0.01 -0.05 -0.00 -0.02 0.07 0.08 0.10 13 1 0.19 0.02 -0.10 -0.07 0.05 0.02 0.10 0.13 -0.01 14 1 0.09 -0.25 0.17 -0.11 -0.05 -0.03 0.09 0.10 0.08 15 1 0.38 -0.20 -0.04 -0.01 -0.03 -0.04 0.13 0.11 0.21 16 35 -0.01 0.01 -0.01 -0.00 -0.06 0.02 0.00 -0.01 -0.01 17 1 0.06 -0.02 0.03 -0.03 -0.00 0.00 0.02 0.03 0.09 18 1 0.02 -0.09 -0.23 0.27 0.49 -0.34 0.01 0.08 -0.18 19 1 -0.27 -0.14 -0.07 -0.06 0.03 -0.04 -0.13 0.22 -0.14 20 1 -0.04 0.01 0.08 0.53 0.13 0.25 0.05 0.02 -0.15 10 11 12 A A A Frequencies -- 382.1111 441.7340 565.4204 Red. masses -- 2.2860 3.0135 2.8292 Frc consts -- 0.1967 0.3465 0.5329 IR Inten -- 1.1110 8.6013 6.9273 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.15 -0.04 -0.12 0.08 -0.02 -0.07 0.06 0.00 2 6 -0.10 0.10 -0.03 0.13 0.21 0.04 -0.14 -0.10 0.22 3 6 -0.05 0.02 -0.07 0.20 0.09 -0.01 0.01 -0.18 0.00 4 6 0.07 -0.00 0.14 0.11 -0.06 -0.09 0.17 -0.02 -0.11 5 1 -0.02 0.01 0.48 0.17 -0.13 -0.22 0.11 0.04 0.01 6 6 0.03 -0.05 0.02 0.01 -0.05 -0.00 -0.01 0.05 -0.00 7 1 0.19 -0.19 -0.01 -0.07 0.02 0.01 -0.11 0.23 0.02 8 1 -0.03 0.03 0.09 0.00 -0.01 -0.03 -0.13 0.23 0.06 9 1 -0.06 -0.03 -0.17 0.02 -0.12 0.10 -0.13 -0.26 0.14 10 1 0.42 0.06 0.12 -0.02 -0.11 -0.08 0.23 0.04 -0.11 11 1 -0.01 0.00 -0.08 0.29 0.08 0.03 -0.11 -0.15 -0.01 12 6 0.09 -0.07 -0.08 -0.07 -0.00 -0.01 -0.02 -0.00 0.01 13 1 0.16 -0.16 -0.22 -0.18 0.03 0.31 -0.07 0.10 0.08 14 1 0.19 -0.07 0.09 -0.24 -0.07 -0.14 -0.07 0.09 -0.25 15 1 0.12 -0.10 -0.13 -0.16 -0.04 -0.18 -0.08 0.11 0.20 16 35 0.00 -0.02 0.01 -0.03 -0.04 0.02 0.02 0.02 -0.02 17 1 -0.15 0.10 -0.04 0.07 0.17 0.05 -0.20 -0.02 0.20 18 1 -0.07 0.19 -0.12 -0.05 -0.23 -0.05 -0.00 0.05 -0.15 19 1 -0.15 0.15 -0.05 -0.24 0.14 -0.06 -0.24 0.35 -0.09 20 1 -0.03 0.14 -0.00 -0.33 0.15 -0.10 0.10 -0.11 -0.15 13 14 15 A A A Frequencies -- 627.3002 750.5790 798.0025 Red. masses -- 2.7072 2.1819 1.3289 Frc consts -- 0.6277 0.7242 0.4986 IR Inten -- 9.5478 9.8101 2.5631 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.06 0.02 -0.04 0.01 -0.01 0.01 -0.02 -0.00 2 6 0.00 -0.08 0.26 -0.14 -0.10 -0.06 -0.02 -0.01 0.00 3 6 0.04 0.16 -0.05 0.03 0.17 -0.01 0.00 0.08 -0.02 4 6 -0.08 0.02 0.07 0.13 -0.00 -0.02 -0.03 -0.02 -0.11 5 1 -0.05 -0.03 0.04 0.21 0.01 -0.38 -0.07 -0.23 0.40 6 6 0.00 -0.04 0.01 0.02 -0.09 0.02 -0.02 -0.05 -0.02 7 1 0.08 -0.20 -0.01 -0.10 -0.24 0.02 0.14 0.40 0.01 8 1 0.08 -0.15 -0.05 -0.05 0.12 -0.11 0.06 -0.37 0.27 9 1 0.07 0.17 -0.11 -0.07 -0.22 0.01 0.10 -0.03 0.16 10 1 -0.06 -0.05 0.07 -0.17 -0.21 -0.02 0.42 0.28 -0.11 11 1 -0.04 0.13 -0.21 -0.07 0.17 -0.06 0.01 0.08 -0.01 12 6 -0.02 -0.01 -0.16 0.00 0.04 0.11 0.01 0.02 0.07 13 1 -0.07 -0.16 0.06 0.00 -0.10 0.19 -0.01 -0.01 0.14 14 1 -0.10 -0.15 -0.01 -0.01 -0.08 0.33 -0.02 -0.03 0.12 15 1 -0.10 -0.14 -0.51 -0.00 -0.08 -0.15 -0.02 -0.02 -0.02 16 35 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 17 1 -0.04 -0.09 0.26 -0.14 -0.15 -0.05 -0.02 -0.05 0.01 18 1 0.13 -0.10 -0.14 -0.14 0.34 0.07 -0.02 0.07 0.01 19 1 -0.13 0.21 -0.07 0.15 -0.05 0.03 0.05 -0.03 0.01 20 1 0.19 -0.22 -0.12 0.16 -0.06 0.07 0.07 -0.04 0.01 16 17 18 A A A Frequencies -- 887.2843 966.8902 989.3489 Red. masses -- 2.0798 1.8386 1.3951 Frc consts -- 0.9647 1.0127 0.8045 IR Inten -- 2.4635 2.9304 3.1756 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.05 -0.02 0.06 -0.08 0.05 -0.01 -0.09 0.03 2 6 -0.07 -0.09 -0.05 -0.03 0.08 -0.02 -0.06 0.06 -0.04 3 6 0.18 -0.05 -0.01 -0.02 -0.02 -0.13 0.05 0.05 0.01 4 6 -0.08 -0.04 0.08 -0.01 -0.09 0.00 0.00 0.06 -0.01 5 1 -0.01 -0.19 0.06 -0.06 -0.00 0.06 0.04 -0.02 -0.03 6 6 -0.04 0.12 -0.01 0.00 0.10 0.00 -0.02 -0.05 0.03 7 1 0.12 0.01 -0.04 0.01 -0.09 -0.02 0.04 -0.16 0.02 8 1 0.09 -0.11 -0.04 0.01 0.16 -0.13 0.03 -0.13 -0.01 9 1 0.09 0.45 -0.15 -0.01 0.19 -0.14 0.02 0.09 -0.06 10 1 -0.04 -0.05 0.07 0.14 -0.29 -0.02 0.03 -0.01 -0.02 11 1 0.22 -0.09 -0.08 0.08 -0.11 -0.29 0.09 0.17 0.40 12 6 0.08 -0.02 0.02 -0.00 0.03 0.14 0.00 -0.07 -0.02 13 1 -0.08 0.05 0.45 0.01 -0.07 0.17 -0.01 0.17 -0.10 14 1 -0.14 -0.02 -0.32 -0.01 -0.06 0.31 0.05 0.14 -0.37 15 1 -0.13 0.03 -0.03 0.01 -0.05 -0.02 -0.01 0.11 0.36 16 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 17 1 -0.07 -0.16 -0.04 -0.28 0.30 -0.10 -0.16 0.25 -0.09 18 1 -0.17 0.28 0.09 0.19 -0.22 -0.18 0.03 0.11 -0.11 19 1 0.09 -0.03 0.03 -0.16 0.21 -0.06 -0.01 0.19 -0.03 20 1 0.02 0.05 0.07 0.13 -0.23 -0.16 0.30 -0.33 -0.11 19 20 21 A A A Frequencies -- 1020.7578 1033.9914 1066.4620 Red. masses -- 1.5883 1.4028 1.6699 Frc consts -- 0.9751 0.8836 1.1190 IR Inten -- 1.4688 5.7719 2.4869 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.02 0.01 -0.04 -0.00 -0.00 -0.08 -0.09 2 6 -0.03 0.04 -0.03 -0.03 0.05 -0.03 -0.03 0.12 0.09 3 6 0.03 -0.01 0.11 -0.01 -0.04 0.00 -0.04 0.05 0.01 4 6 0.01 -0.08 0.07 -0.06 0.08 -0.00 -0.02 -0.10 -0.03 5 1 0.08 -0.15 -0.06 -0.20 0.35 0.09 -0.14 0.06 0.15 6 6 0.03 0.05 -0.08 0.05 -0.07 0.01 0.05 0.07 0.00 7 1 -0.04 0.41 -0.04 -0.14 -0.04 0.03 -0.08 -0.08 -0.00 8 1 -0.05 0.08 0.11 -0.08 0.18 0.02 -0.03 0.30 -0.12 9 1 0.01 -0.18 0.17 -0.09 -0.36 0.09 -0.08 -0.05 -0.08 10 1 -0.24 0.21 0.11 -0.02 0.18 -0.00 0.24 -0.27 -0.06 11 1 0.25 -0.14 -0.05 -0.04 -0.10 -0.18 0.17 0.02 0.12 12 6 -0.03 0.04 -0.08 0.10 0.01 0.00 -0.00 -0.02 -0.01 13 1 0.03 -0.10 -0.18 -0.08 -0.01 0.51 -0.02 0.07 -0.02 14 1 0.03 -0.06 0.19 -0.18 -0.09 -0.24 0.00 0.03 -0.11 15 1 0.07 -0.07 -0.24 -0.17 0.01 -0.23 -0.02 0.03 0.10 16 35 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 17 1 0.07 0.23 -0.08 0.10 0.18 -0.05 0.13 -0.25 0.21 18 1 -0.06 0.24 -0.06 0.00 0.03 -0.01 -0.17 0.24 0.17 19 1 0.07 0.14 -0.01 0.05 -0.01 -0.01 0.38 -0.35 0.04 20 1 0.28 -0.28 -0.06 0.08 -0.09 -0.02 0.13 -0.01 0.17 22 23 24 A A A Frequencies -- 1100.4159 1126.0670 1159.1965 Red. masses -- 1.4341 1.9285 1.9468 Frc consts -- 1.0231 1.4408 1.5413 IR Inten -- 3.7806 0.6403 21.4627 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 0.03 -0.09 0.04 0.05 0.04 0.06 0.05 2 6 0.11 -0.04 -0.01 0.13 -0.09 -0.01 -0.02 -0.11 -0.05 3 6 -0.06 -0.02 0.03 0.07 0.04 -0.10 -0.06 0.14 0.05 4 6 0.02 -0.01 -0.07 -0.11 0.01 0.01 -0.04 -0.13 0.03 5 1 -0.01 -0.01 0.05 -0.25 0.26 0.14 -0.02 -0.19 0.08 6 6 -0.03 0.01 0.04 0.08 -0.02 -0.01 0.07 0.06 -0.06 7 1 0.06 -0.20 0.01 -0.16 -0.00 0.02 -0.11 0.19 -0.03 8 1 0.05 -0.06 -0.09 -0.08 0.28 -0.02 -0.06 0.28 -0.01 9 1 0.01 0.21 -0.12 -0.10 -0.31 0.04 -0.05 -0.22 0.05 10 1 0.20 -0.19 -0.09 0.04 0.08 0.00 0.11 -0.28 0.01 11 1 -0.26 0.01 -0.07 0.33 -0.02 -0.04 -0.19 0.22 0.20 12 6 0.01 0.02 -0.01 -0.06 -0.03 0.05 0.05 -0.05 -0.03 13 1 -0.00 -0.04 0.04 0.04 0.04 -0.25 -0.04 0.12 0.14 14 1 -0.03 -0.03 0.04 0.11 0.07 0.11 -0.04 0.04 -0.34 15 1 -0.02 -0.02 -0.12 0.11 0.00 0.27 -0.11 0.07 0.10 16 35 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 17 1 0.57 0.30 -0.07 -0.06 -0.25 0.02 0.20 0.21 -0.13 18 1 -0.13 0.34 -0.02 -0.08 0.22 -0.05 0.14 -0.22 -0.06 19 1 0.05 0.21 0.00 -0.09 0.29 -0.00 -0.24 0.12 -0.01 20 1 0.21 -0.17 -0.02 0.12 -0.11 -0.03 -0.18 0.09 -0.10 25 26 27 A A A Frequencies -- 1207.4303 1242.8073 1321.1142 Red. masses -- 1.8611 1.3993 1.1774 Frc consts -- 1.5986 1.2734 1.2107 IR Inten -- 1.8416 30.7127 4.4086 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 0.04 0.01 -0.07 -0.00 -0.01 0.02 2 6 -0.06 -0.04 -0.05 -0.08 -0.06 0.06 0.00 0.04 -0.02 3 6 0.07 -0.03 0.15 0.09 0.02 -0.03 -0.02 0.03 0.03 4 6 -0.06 -0.01 -0.13 -0.03 0.02 -0.01 -0.01 -0.02 -0.04 5 1 -0.14 -0.01 0.22 -0.03 0.01 0.03 0.16 -0.46 0.02 6 6 0.03 0.02 0.09 0.01 -0.01 0.02 0.04 0.02 0.06 7 1 -0.06 -0.36 0.05 -0.03 -0.06 0.02 -0.06 -0.22 0.05 8 1 0.02 0.19 -0.18 -0.00 0.05 -0.03 0.03 0.16 -0.12 9 1 -0.10 0.03 -0.16 -0.03 -0.03 -0.02 -0.07 -0.00 -0.10 10 1 0.25 0.12 -0.13 0.01 0.12 -0.01 -0.12 0.51 -0.00 11 1 0.26 -0.01 0.38 0.10 -0.06 -0.26 -0.17 -0.10 -0.48 12 6 -0.02 0.08 -0.06 -0.06 -0.03 0.01 0.00 -0.05 0.01 13 1 0.04 -0.14 -0.10 0.00 0.01 -0.17 -0.01 0.09 -0.04 14 1 -0.02 -0.05 0.20 0.10 0.06 0.08 0.03 0.03 -0.12 15 1 0.07 -0.08 -0.34 0.11 -0.01 0.20 -0.04 0.03 0.14 16 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 1 -0.19 -0.03 -0.06 0.32 0.72 -0.12 -0.00 -0.19 0.04 18 1 0.08 -0.15 -0.03 -0.04 -0.05 0.11 0.03 -0.00 -0.05 19 1 -0.14 0.03 -0.01 0.07 -0.24 -0.00 -0.01 0.05 0.00 20 1 -0.10 0.04 -0.06 -0.12 0.15 0.06 0.02 -0.04 -0.02 28 29 30 A A A Frequencies -- 1333.0101 1377.8485 1384.9655 Red. masses -- 1.2586 1.5989 1.3626 Frc consts -- 1.3177 1.7885 1.5399 IR Inten -- 1.7544 7.9134 6.3782 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.05 0.01 -0.01 0.05 -0.01 0.02 0.02 2 6 -0.07 -0.00 -0.03 -0.10 0.07 -0.04 -0.04 -0.00 0.02 3 6 -0.05 0.05 0.04 0.13 -0.05 0.01 -0.06 -0.04 -0.14 4 6 0.06 -0.01 -0.02 -0.07 0.08 0.02 -0.01 0.03 0.02 5 1 -0.08 0.34 -0.05 0.05 -0.18 -0.01 0.19 -0.40 -0.08 6 6 -0.05 -0.00 0.00 0.03 -0.01 -0.03 0.03 0.00 0.02 7 1 0.10 -0.02 -0.01 -0.09 0.06 -0.01 -0.07 -0.05 0.02 8 1 0.04 -0.16 -0.00 -0.04 0.04 0.11 0.00 0.08 -0.02 9 1 0.02 0.09 0.01 0.01 -0.11 0.05 -0.04 -0.04 -0.04 10 1 0.03 -0.01 -0.02 0.21 -0.41 -0.02 -0.12 0.25 0.03 11 1 0.57 -0.24 -0.26 -0.42 0.06 -0.14 0.30 0.07 0.50 12 6 0.00 -0.03 -0.01 -0.05 0.01 0.00 0.02 0.04 -0.01 13 1 -0.02 0.06 0.01 0.01 -0.06 -0.11 -0.03 -0.07 0.19 14 1 0.03 0.02 -0.06 0.07 0.06 0.07 -0.04 -0.09 0.17 15 1 -0.02 0.02 0.10 0.13 -0.06 0.01 -0.01 0.06 0.03 16 35 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 1 0.45 -0.26 0.07 0.46 -0.36 0.11 0.45 -0.05 0.06 18 1 0.10 -0.13 -0.06 0.09 -0.06 -0.10 0.03 -0.11 -0.02 19 1 -0.13 0.07 0.01 -0.05 0.03 0.02 -0.00 -0.05 0.03 20 1 -0.03 -0.05 -0.10 0.00 -0.09 -0.12 0.06 -0.06 -0.05 31 32 33 A A A Frequencies -- 1408.5537 1440.2899 1445.3052 Red. masses -- 1.3037 1.2628 1.2316 Frc consts -- 1.5240 1.5435 1.5158 IR Inten -- 3.5202 5.1660 7.4428 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.02 0.07 -0.10 -0.00 0.03 -0.06 -0.01 2 6 -0.03 0.02 -0.01 -0.03 0.02 0.00 0.01 0.00 -0.00 3 6 0.07 0.00 -0.03 -0.00 -0.01 -0.04 -0.01 0.00 0.03 4 6 0.03 -0.12 0.00 0.00 -0.02 0.01 -0.00 0.03 -0.01 5 1 -0.21 0.43 0.05 0.01 0.01 -0.05 0.03 -0.09 0.04 6 6 -0.02 -0.03 0.03 -0.00 -0.00 0.01 0.01 0.02 -0.01 7 1 0.06 0.18 0.03 0.01 0.01 0.01 -0.03 -0.09 -0.01 8 1 -0.05 0.13 -0.13 -0.01 0.02 -0.02 0.04 -0.09 0.06 9 1 0.06 0.23 -0.12 0.01 0.03 -0.01 -0.04 -0.10 0.04 10 1 -0.18 0.39 0.04 -0.02 0.13 0.01 0.02 -0.14 -0.01 11 1 -0.41 0.21 0.15 0.01 0.04 0.10 0.05 -0.05 -0.07 12 6 -0.01 0.00 -0.04 0.01 0.01 0.07 -0.00 -0.00 -0.11 13 1 -0.07 -0.01 0.15 0.11 -0.04 -0.24 -0.17 -0.05 0.43 14 1 0.09 -0.02 0.20 -0.12 0.05 -0.22 0.13 -0.13 0.39 15 1 0.07 0.06 0.16 -0.04 -0.10 -0.22 0.11 0.19 0.43 16 35 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 1 0.18 -0.11 0.03 0.16 -0.04 0.03 -0.09 -0.00 -0.00 18 1 0.04 -0.00 -0.06 -0.09 0.46 0.11 -0.04 0.27 0.02 19 1 -0.01 0.00 0.01 -0.27 0.38 -0.15 -0.08 0.25 -0.09 20 1 -0.02 -0.03 -0.06 -0.42 0.25 0.12 -0.25 0.17 0.11 34 35 36 A A A Frequencies -- 1448.8689 1513.6518 1517.5763 Red. masses -- 1.2612 1.0640 1.0492 Frc consts -- 1.5599 1.4363 1.4237 IR Inten -- 8.3967 0.8834 5.6508 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 0.01 0.00 0.02 -0.02 -0.01 -0.03 2 6 0.01 -0.01 0.00 0.01 -0.00 0.01 -0.02 -0.00 -0.02 3 6 -0.02 0.00 0.02 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 4 6 -0.01 0.05 -0.00 0.03 0.03 -0.03 0.02 0.01 -0.02 5 1 0.08 -0.15 -0.03 -0.06 -0.12 0.50 -0.05 -0.05 0.31 6 6 0.01 -0.13 0.03 -0.01 -0.00 0.01 -0.01 -0.00 0.01 7 1 -0.05 0.54 0.09 0.18 0.06 -0.01 0.12 0.05 -0.00 8 1 -0.21 0.44 -0.18 0.04 0.03 -0.18 0.03 0.01 -0.13 9 1 0.17 0.41 -0.29 -0.02 -0.08 0.05 -0.02 -0.06 0.03 10 1 0.09 -0.16 -0.03 -0.47 -0.22 -0.00 -0.29 -0.12 0.00 11 1 0.16 -0.09 -0.09 0.04 -0.01 0.02 -0.02 0.01 0.01 12 6 0.01 -0.00 -0.01 -0.01 -0.02 0.01 -0.01 -0.00 0.01 13 1 -0.01 0.01 0.01 -0.05 0.19 0.05 -0.01 0.03 0.01 14 1 -0.02 -0.05 0.04 0.18 0.14 0.02 0.06 0.07 -0.02 15 1 -0.05 0.04 0.04 0.00 -0.08 -0.15 0.04 -0.05 -0.05 16 35 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 17 1 -0.06 0.02 -0.01 -0.00 0.01 0.01 0.09 -0.04 -0.00 18 1 -0.02 0.02 0.02 0.04 0.24 -0.13 -0.02 -0.38 0.13 19 1 -0.01 0.03 -0.02 -0.03 -0.22 0.06 0.12 0.43 -0.10 20 1 -0.02 0.03 0.03 -0.19 -0.06 -0.30 0.25 0.15 0.53 37 38 39 A A A Frequencies -- 1521.8540 1528.6719 1533.9585 Red. masses -- 1.0459 1.0437 1.0457 Frc consts -- 1.4271 1.4370 1.4497 IR Inten -- 3.9663 5.2065 5.8709 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.02 -0.01 -0.01 0.01 0.03 0.01 -0.02 2 6 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.01 0.01 -0.01 3 6 0.01 -0.01 -0.00 -0.02 0.00 -0.00 -0.00 -0.02 -0.00 4 6 -0.01 -0.00 0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.01 5 1 0.02 0.03 -0.14 0.02 -0.04 -0.08 0.02 -0.00 -0.12 6 6 0.01 0.00 0.00 -0.02 -0.02 -0.03 -0.00 -0.00 -0.01 7 1 -0.09 0.03 0.01 0.27 -0.25 -0.06 0.03 -0.10 -0.02 8 1 0.04 -0.08 0.02 -0.23 0.33 0.11 -0.08 0.09 0.09 9 1 -0.07 -0.02 -0.09 0.34 0.15 0.42 0.11 0.06 0.12 10 1 0.14 0.03 0.00 0.09 0.08 -0.01 0.12 0.06 -0.00 11 1 0.01 -0.00 0.05 0.05 -0.01 0.02 -0.02 -0.00 0.03 12 6 0.01 -0.03 0.00 -0.02 0.00 0.00 -0.00 -0.04 -0.01 13 1 -0.05 0.46 -0.07 -0.05 -0.10 0.17 -0.12 0.48 0.10 14 1 0.19 0.03 0.20 0.13 0.19 -0.14 0.36 0.16 0.20 15 1 -0.33 0.02 -0.19 0.30 -0.13 -0.05 -0.15 -0.06 -0.21 16 35 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 17 1 0.01 0.03 -0.00 -0.01 0.02 -0.00 0.00 -0.02 -0.00 18 1 0.18 -0.00 -0.41 0.09 0.01 -0.21 -0.17 -0.02 0.39 19 1 0.44 0.15 0.04 0.22 0.06 0.03 -0.39 -0.04 -0.07 20 1 -0.20 0.14 0.10 -0.10 0.06 0.04 0.19 -0.08 0.00 40 41 42 A A A Frequencies -- 1539.9746 1542.5446 2981.1577 Red. masses -- 1.0581 1.0519 1.0813 Frc consts -- 1.4785 1.4746 5.6621 IR Inten -- 10.8130 0.4290 19.0828 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 2 6 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.02 0.00 0.00 0.02 -0.00 0.00 -0.02 -0.07 0.03 4 6 0.03 -0.00 -0.03 -0.03 0.01 0.01 0.01 0.00 -0.01 5 1 -0.06 0.00 0.27 0.01 -0.03 -0.05 -0.11 -0.05 -0.04 6 6 0.02 -0.01 -0.04 -0.04 -0.00 0.00 -0.00 0.00 0.00 7 1 -0.28 -0.27 -0.02 0.53 -0.03 -0.05 -0.00 0.00 -0.01 8 1 -0.21 0.12 0.49 0.01 0.15 -0.35 0.01 0.00 0.00 9 1 0.24 0.26 0.09 0.07 -0.16 0.34 0.00 -0.00 -0.00 10 1 -0.25 -0.06 -0.01 0.08 -0.01 -0.00 0.01 -0.01 0.12 11 1 -0.00 0.01 -0.01 -0.04 0.01 -0.01 0.27 0.89 -0.31 12 6 0.03 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 13 1 0.07 0.05 -0.20 0.08 0.05 -0.21 -0.03 -0.00 -0.01 14 1 -0.20 -0.22 0.11 -0.23 -0.28 0.17 0.02 -0.02 -0.01 15 1 -0.30 0.15 0.08 -0.36 0.21 0.13 -0.01 -0.03 0.01 16 35 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 17 1 0.03 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 0.01 18 1 0.01 -0.02 -0.00 -0.01 0.00 0.02 0.01 0.00 0.00 19 1 0.00 0.00 0.00 -0.03 -0.02 -0.00 0.00 -0.00 -0.01 20 1 0.00 0.00 0.01 0.01 -0.02 -0.02 -0.03 -0.05 0.03 43 44 45 A A A Frequencies -- 3025.1041 3047.3487 3053.7574 Red. masses -- 1.0619 1.0433 1.0887 Frc consts -- 5.7255 5.7085 5.9818 IR Inten -- 41.8475 24.8653 21.0143 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.05 0.01 0.00 -0.00 0.00 2 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 6 0.04 0.02 -0.05 0.00 0.00 0.01 -0.05 -0.02 -0.06 5 1 -0.55 -0.22 -0.16 -0.04 -0.02 -0.01 0.60 0.25 0.15 6 6 -0.01 0.00 0.01 -0.00 0.00 -0.00 0.01 -0.02 0.02 7 1 -0.00 0.00 -0.02 0.00 -0.00 0.01 -0.03 0.03 -0.35 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.04 0.03 9 1 0.07 -0.04 -0.04 0.00 -0.00 -0.00 -0.23 0.15 0.14 10 1 0.07 -0.03 0.76 -0.00 0.00 -0.05 0.03 -0.03 0.55 11 1 -0.04 -0.15 0.05 0.02 0.06 -0.02 0.01 0.01 -0.00 12 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 0.01 0.01 -0.05 -0.01 -0.02 -0.06 -0.01 -0.02 14 1 -0.02 0.03 0.01 0.04 -0.05 -0.02 0.02 -0.02 -0.01 15 1 -0.01 -0.01 0.01 0.01 0.03 -0.01 0.00 0.01 -0.00 16 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 17 1 0.00 -0.01 -0.03 -0.00 0.01 0.03 0.01 -0.01 -0.03 18 1 -0.01 -0.00 -0.00 -0.33 -0.07 -0.16 -0.02 -0.00 -0.01 19 1 -0.00 0.00 0.01 -0.06 0.07 0.39 -0.00 0.01 0.02 20 1 0.01 0.02 -0.01 0.36 0.65 -0.36 0.02 0.04 -0.02 46 47 48 A A A Frequencies -- 3057.1057 3060.6556 3110.2108 Red. masses -- 1.0445 1.0440 1.0882 Frc consts -- 5.7517 5.7620 6.2022 IR Inten -- 23.4441 34.6729 1.7553 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.02 -0.00 0.03 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.07 3 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 -0.02 -0.01 -0.02 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 5 1 0.23 0.10 0.06 0.25 0.10 0.07 0.01 0.00 0.00 6 6 -0.01 0.03 -0.01 -0.01 0.03 -0.00 -0.00 0.00 0.01 7 1 0.04 -0.03 0.40 0.02 -0.02 0.26 -0.01 0.01 -0.07 8 1 -0.27 -0.13 -0.09 -0.21 -0.10 -0.06 -0.00 0.00 0.00 9 1 0.39 -0.25 -0.22 0.28 -0.18 -0.16 0.05 -0.03 -0.03 10 1 0.01 -0.01 0.20 0.01 -0.01 0.14 -0.00 0.00 0.03 11 1 -0.00 -0.00 0.00 0.01 0.04 -0.02 -0.00 -0.01 0.00 12 6 0.01 0.01 0.03 -0.01 -0.01 -0.04 0.01 -0.00 0.00 13 1 -0.38 -0.06 -0.12 0.50 0.08 0.16 -0.10 -0.02 -0.03 14 1 0.21 -0.26 -0.12 -0.27 0.34 0.16 -0.04 0.05 0.02 15 1 0.09 0.24 -0.10 -0.11 -0.31 0.13 0.01 0.01 -0.01 16 35 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 -0.03 -0.00 0.00 0.01 -0.05 0.23 0.85 18 1 0.01 0.00 0.00 -0.03 -0.01 -0.01 0.06 0.01 0.04 19 1 -0.00 0.00 0.00 -0.00 0.00 0.01 0.05 -0.08 -0.37 20 1 -0.02 -0.03 0.02 0.04 0.07 -0.04 0.08 0.14 -0.07 49 50 51 A A A Frequencies -- 3114.1782 3118.0462 3124.1866 Red. masses -- 1.1011 1.1004 1.0932 Frc consts -- 6.2917 6.3031 6.2866 IR Inten -- 40.6974 20.2211 32.4632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.01 0.02 0.01 -0.01 -0.06 -0.03 0.03 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 0.01 0.03 3 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 5 1 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 -0.00 6 6 0.04 -0.02 -0.08 0.01 -0.00 -0.01 -0.00 0.00 0.00 7 1 0.08 -0.07 0.71 0.01 -0.01 0.07 -0.00 0.00 -0.03 8 1 -0.08 -0.05 -0.05 -0.02 -0.01 -0.01 0.00 0.00 0.00 9 1 -0.50 0.32 0.27 -0.06 0.04 0.03 0.01 -0.01 -0.01 10 1 0.01 -0.01 0.11 0.00 -0.00 0.03 0.00 0.00 -0.02 11 1 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.02 -0.01 12 6 0.01 -0.01 -0.00 -0.08 0.03 0.01 -0.03 0.01 0.00 13 1 -0.03 -0.01 -0.01 0.58 0.11 0.20 0.20 0.04 0.07 14 1 -0.07 0.08 0.04 0.38 -0.50 -0.24 0.14 -0.18 -0.09 15 1 0.02 0.06 -0.03 -0.00 0.05 -0.02 0.01 0.04 -0.02 16 35 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 1 -0.00 0.01 0.04 -0.01 0.06 0.24 0.02 -0.08 -0.30 18 1 0.03 0.00 0.02 -0.12 -0.02 -0.06 0.51 0.09 0.26 19 1 0.01 -0.02 -0.08 -0.02 0.04 0.15 0.06 -0.11 -0.46 20 1 0.02 0.04 -0.02 -0.06 -0.12 0.07 0.20 0.37 -0.21 52 53 54 A A A Frequencies -- 3143.4601 3150.6459 3150.9070 Red. masses -- 1.1004 1.1028 1.0998 Frc consts -- 6.4065 6.4496 6.4333 IR Inten -- 17.4525 20.0464 20.2164 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.04 -0.02 -0.08 -0.00 -0.00 -0.00 2 6 -0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 5 1 0.02 0.01 0.01 0.00 0.00 0.00 0.09 0.04 0.02 6 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.08 -0.02 -0.04 7 1 -0.01 0.00 -0.03 -0.00 0.00 -0.01 0.02 -0.03 0.33 8 1 0.12 0.06 0.04 0.01 0.00 0.00 0.77 0.39 0.24 9 1 0.06 -0.04 -0.03 0.00 -0.00 -0.00 0.15 -0.11 -0.10 10 1 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.06 11 1 0.01 0.05 -0.02 0.00 0.01 -0.00 -0.00 -0.01 0.00 12 6 -0.03 -0.08 0.01 0.00 -0.02 0.00 0.00 0.01 -0.00 13 1 0.27 0.03 0.09 0.01 -0.00 0.00 -0.02 -0.00 -0.01 14 1 -0.19 0.22 0.11 -0.07 0.09 0.04 0.03 -0.04 -0.02 15 1 0.28 0.75 -0.33 0.05 0.14 -0.06 -0.04 -0.11 0.05 16 35 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 17 1 0.00 -0.01 -0.04 -0.01 0.06 0.21 -0.00 0.00 0.01 18 1 -0.14 -0.02 -0.06 0.62 0.11 0.29 0.01 0.00 0.01 19 1 0.02 -0.02 -0.10 -0.10 0.13 0.63 -0.00 0.00 0.01 20 1 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 35 and mass 78.91834 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 164.02006 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.101927 1410.951964 1855.386625 X 0.990641 -0.135973 0.011920 Y 0.135787 0.990620 0.015271 Z -0.013885 -0.013510 0.999812 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09797 0.06139 0.04668 Rotational constants (GHZ): 2.04133 1.27909 0.97270 Zero-point vibrational energy 473930.2 (Joules/Mol) 113.27202 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 67.44 140.80 257.98 323.95 339.06 (Kelvin) 349.48 378.50 416.47 422.85 549.77 635.56 813.51 902.55 1079.92 1148.15 1276.60 1391.14 1423.45 1468.64 1487.68 1534.40 1583.25 1620.16 1667.83 1737.22 1788.12 1900.79 1917.90 1982.42 1992.66 2026.59 2072.26 2079.47 2084.60 2177.81 2183.45 2189.61 2199.42 2207.02 2215.68 2219.38 4289.22 4352.45 4384.46 4393.68 4398.49 4403.60 4474.90 4480.61 4486.17 4495.01 4522.74 4533.08 4533.45 Zero-point correction= 0.180510 (Hartree/Particle) Thermal correction to Energy= 0.189891 Thermal correction to Enthalpy= 0.190835 Thermal correction to Gibbs Free Energy= 0.145418 Sum of electronic and zero-point Energies= -2808.008894 Sum of electronic and thermal Energies= -2807.999514 Sum of electronic and thermal Enthalpies= -2807.998569 Sum of electronic and thermal Free Energies= -2808.043986 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 119.158 33.425 95.587 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.193 Rotational 0.889 2.981 29.227 Vibrational 117.381 27.463 25.167 Vibration 1 0.595 1.979 4.945 Vibration 2 0.603 1.951 3.497 Vibration 3 0.629 1.868 2.336 Vibration 4 0.650 1.803 1.917 Vibration 5 0.655 1.786 1.835 Vibration 6 0.659 1.774 1.782 Vibration 7 0.670 1.741 1.641 Vibration 8 0.686 1.693 1.477 Vibration 9 0.689 1.685 1.451 Vibration 10 0.752 1.508 1.031 Vibration 11 0.801 1.379 0.821 Vibration 12 0.921 1.106 0.513 Q Log10(Q) Ln(Q) Total Bot 0.129505D-66 -66.887714 -154.014652 Total V=0 0.138440D+17 16.141261 37.166628 Vib (Bot) 0.288016D-80 -80.540583 -185.451546 Vib (Bot) 1 0.441146D+01 0.644582 1.484205 Vib (Bot) 2 0.209804D+01 0.321813 0.741003 Vib (Bot) 3 0.112043D+01 0.049385 0.113714 Vib (Bot) 4 0.876584D+00 -0.057206 -0.131722 Vib (Bot) 5 0.833677D+00 -0.079002 -0.181910 Vib (Bot) 6 0.806184D+00 -0.093566 -0.215444 Vib (Bot) 7 0.737212D+00 -0.132407 -0.304880 Vib (Bot) 8 0.660848D+00 -0.179899 -0.414232 Vib (Bot) 9 0.649287D+00 -0.187563 -0.431881 Vib (Bot) 10 0.472475D+00 -0.325621 -0.749770 Vib (Bot) 11 0.390805D+00 -0.408039 -0.939545 Vib (Bot) 12 0.273426D+00 -0.563160 -1.296724 Vib (V=0) 0.307887D+03 2.488392 5.729734 Vib (V=0) 1 0.493970D+01 0.693701 1.597305 Vib (V=0) 2 0.265679D+01 0.424358 0.977120 Vib (V=0) 3 0.172693D+01 0.237276 0.546348 Vib (V=0) 4 0.150916D+01 0.178735 0.411552 Vib (V=0) 5 0.147212D+01 0.167943 0.386703 Vib (V=0) 6 0.144865D+01 0.160963 0.370630 Vib (V=0) 7 0.139078D+01 0.143257 0.329862 Vib (V=0) 8 0.132869D+01 0.123422 0.284190 Vib (V=0) 9 0.131950D+01 0.120408 0.277250 Vib (V=0) 10 0.118792D+01 0.074787 0.172203 Vib (V=0) 11 0.113461D+01 0.054846 0.126288 Vib (V=0) 12 0.106988D+01 0.029335 0.067545 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.825656D+08 7.916799 18.229104 Rotational 0.544591D+06 5.736070 13.207789 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002371 0.000005683 0.000005073 2 6 -0.000014858 -0.000010886 -0.000001592 3 6 0.000011221 -0.000004744 -0.000003799 4 6 -0.000011459 0.000033868 0.000032172 5 1 -0.000000566 -0.000004035 0.000000396 6 6 0.000006551 -0.000039692 -0.000033552 7 1 0.000007177 -0.000000352 0.000000654 8 1 0.000003430 0.000001621 0.000000233 9 1 0.000005326 -0.000001286 0.000000130 10 1 -0.000002840 -0.000000699 0.000002194 11 1 0.000001175 0.000007591 -0.000002915 12 6 0.000006258 0.000015185 0.000000742 13 1 -0.000001844 -0.000000552 0.000000083 14 1 -0.000003082 -0.000004700 -0.000001387 15 1 0.000006641 -0.000013590 -0.000004648 16 35 0.000000654 0.000002388 0.000004421 17 1 -0.000003551 0.000010188 0.000001341 18 1 -0.000003281 0.000002068 -0.000000770 19 1 -0.000001024 0.000001600 0.000000398 20 1 -0.000003558 0.000000343 0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039692 RMS 0.000010452 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051537 RMS 0.000006229 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00114 0.00195 0.00274 0.00320 0.00664 Eigenvalues --- 0.03192 0.03475 0.03828 0.04231 0.04487 Eigenvalues --- 0.04603 0.04632 0.04766 0.04834 0.04862 Eigenvalues --- 0.04877 0.05012 0.05544 0.07936 0.08869 Eigenvalues --- 0.11111 0.12536 0.12651 0.12806 0.13374 Eigenvalues --- 0.13978 0.14364 0.14876 0.15376 0.15486 Eigenvalues --- 0.16482 0.18174 0.18422 0.20267 0.22486 Eigenvalues --- 0.25133 0.27620 0.28911 0.29547 0.31409 Eigenvalues --- 0.31678 0.32490 0.33293 0.33485 0.33575 Eigenvalues --- 0.33852 0.33985 0.34192 0.34461 0.34538 Eigenvalues --- 0.34712 0.35051 0.35133 0.37879 Angle between quadratic step and forces= 78.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028047 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88122 -0.00000 0.00000 -0.00002 -0.00002 2.88120 R2 2.06580 0.00000 0.00000 0.00000 0.00000 2.06580 R3 2.06689 0.00000 0.00000 0.00000 0.00000 2.06689 R4 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R5 2.91256 0.00001 0.00000 0.00006 0.00006 2.91262 R6 3.80895 0.00000 0.00000 0.00003 0.00003 3.80898 R7 2.06392 -0.00000 0.00000 -0.00002 -0.00002 2.06390 R8 2.92708 0.00000 0.00000 0.00003 0.00003 2.92711 R9 2.08475 -0.00001 0.00000 -0.00002 -0.00002 2.08473 R10 2.90167 0.00001 0.00000 0.00003 0.00003 2.90170 R11 2.07656 0.00000 0.00000 0.00000 0.00000 2.07656 R12 2.90024 -0.00005 0.00000 -0.00019 -0.00019 2.90004 R13 2.07773 0.00000 0.00000 0.00001 0.00001 2.07774 R14 2.07029 0.00000 0.00000 0.00002 0.00002 2.07030 R15 2.06439 -0.00000 0.00000 -0.00000 -0.00000 2.06439 R16 2.07158 0.00000 0.00000 0.00000 0.00000 2.07158 R17 2.07088 -0.00000 0.00000 -0.00001 -0.00001 2.07087 R18 2.06955 -0.00000 0.00000 -0.00000 -0.00000 2.06955 R19 2.06606 -0.00001 0.00000 -0.00004 -0.00004 2.06602 A1 1.93594 0.00000 0.00000 0.00004 0.00004 1.93598 A2 1.94930 -0.00000 0.00000 -0.00001 -0.00001 1.94928 A3 1.91085 -0.00000 0.00000 -0.00002 -0.00002 1.91084 A4 1.88525 -0.00000 0.00000 0.00000 0.00000 1.88525 A5 1.89063 -0.00000 0.00000 -0.00001 -0.00001 1.89062 A6 1.89033 0.00000 0.00000 -0.00001 -0.00001 1.89033 A7 1.99964 -0.00001 0.00000 -0.00003 -0.00003 1.99961 A8 1.86888 0.00000 0.00000 0.00001 0.00001 1.86888 A9 1.92023 0.00000 0.00000 0.00006 0.00006 1.92028 A10 1.96534 -0.00000 0.00000 -0.00000 -0.00000 1.96534 A11 1.91380 0.00000 0.00000 0.00004 0.00004 1.91384 A12 1.78336 -0.00000 0.00000 -0.00008 -0.00008 1.78329 A13 1.99457 -0.00001 0.00000 -0.00007 -0.00007 1.99450 A14 1.79160 0.00000 0.00000 0.00002 0.00002 1.79162 A15 1.99010 0.00000 0.00000 0.00000 0.00000 1.99010 A16 1.82900 0.00000 0.00000 0.00006 0.00006 1.82906 A17 1.97068 0.00001 0.00000 0.00004 0.00004 1.97073 A18 1.86508 -0.00001 0.00000 -0.00005 -0.00005 1.86503 A19 1.86417 0.00000 0.00000 0.00003 0.00003 1.86420 A20 2.05918 -0.00001 0.00000 -0.00007 -0.00007 2.05911 A21 1.88809 0.00000 0.00000 -0.00000 -0.00000 1.88809 A22 1.89226 0.00000 0.00000 0.00003 0.00003 1.89229 A23 1.84451 -0.00000 0.00000 -0.00002 -0.00002 1.84449 A24 1.90398 0.00000 0.00000 0.00003 0.00003 1.90400 A25 1.94834 -0.00000 0.00000 -0.00001 -0.00001 1.94833 A26 1.95619 0.00000 0.00000 0.00003 0.00003 1.95622 A27 1.91604 -0.00000 0.00000 0.00003 0.00003 1.91607 A28 1.87703 0.00000 0.00000 -0.00000 -0.00000 1.87703 A29 1.87522 -0.00000 0.00000 -0.00005 -0.00005 1.87518 A30 1.88809 0.00000 0.00000 0.00000 0.00000 1.88810 A31 1.92232 0.00000 0.00000 0.00001 0.00001 1.92233 A32 1.94722 -0.00001 0.00000 -0.00006 -0.00006 1.94716 A33 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A34 1.87743 0.00000 0.00000 0.00003 0.00003 1.87746 A35 1.89180 -0.00000 0.00000 -0.00000 -0.00000 1.89180 A36 1.87858 0.00000 0.00000 0.00002 0.00002 1.87860 D1 3.11383 0.00000 0.00000 0.00003 0.00003 3.11386 D2 -0.97660 -0.00000 0.00000 0.00002 0.00002 -0.97658 D3 0.94841 -0.00000 0.00000 -0.00004 -0.00004 0.94837 D4 -1.06527 0.00000 0.00000 0.00006 0.00006 -1.06521 D5 1.12749 0.00000 0.00000 0.00004 0.00004 1.12753 D6 3.05250 -0.00000 0.00000 -0.00002 -0.00002 3.05248 D7 1.02830 0.00000 0.00000 0.00003 0.00003 1.02833 D8 -3.06212 -0.00000 0.00000 0.00001 0.00001 -3.06211 D9 -1.13712 -0.00000 0.00000 -0.00005 -0.00005 -1.13716 D10 -2.76317 0.00000 0.00000 -0.00000 -0.00000 -2.76317 D11 -0.79354 0.00000 0.00000 0.00005 0.00005 -0.79349 D12 1.21679 -0.00000 0.00000 0.00001 0.00001 1.21680 D13 1.37857 -0.00000 0.00000 0.00001 0.00001 1.37858 D14 -2.93499 0.00000 0.00000 0.00007 0.00007 -2.93492 D15 -0.92466 -0.00000 0.00000 0.00002 0.00002 -0.92464 D16 -0.59434 0.00000 0.00000 0.00008 0.00008 -0.59425 D17 1.37529 0.00000 0.00000 0.00014 0.00014 1.37543 D18 -2.89756 0.00000 0.00000 0.00009 0.00009 -2.89747 D19 2.83943 0.00000 0.00000 -0.00039 -0.00039 2.83905 D20 -1.30933 0.00000 0.00000 -0.00036 -0.00036 -1.30969 D21 0.86103 -0.00000 0.00000 -0.00038 -0.00038 0.86065 D22 0.89217 -0.00000 0.00000 -0.00042 -0.00042 0.89175 D23 3.02659 -0.00000 0.00000 -0.00039 -0.00039 3.02620 D24 -1.08623 -0.00000 0.00000 -0.00041 -0.00041 -1.08664 D25 -1.13124 0.00000 0.00000 -0.00041 -0.00041 -1.13166 D26 1.00318 0.00000 0.00000 -0.00039 -0.00039 1.00279 D27 -3.10965 -0.00000 0.00000 -0.00040 -0.00040 -3.11005 D28 -3.07748 -0.00000 0.00000 -0.00043 -0.00043 -3.07791 D29 -0.99380 -0.00000 0.00000 -0.00043 -0.00043 -0.99423 D30 1.10600 -0.00000 0.00000 -0.00044 -0.00044 1.10556 D31 0.89101 0.00000 0.00000 -0.00037 -0.00037 0.89064 D32 2.97469 0.00000 0.00000 -0.00037 -0.00037 2.97432 D33 -1.20869 0.00000 0.00000 -0.00038 -0.00038 -1.20907 D34 -1.11077 -0.00000 0.00000 -0.00043 -0.00043 -1.11120 D35 0.97291 -0.00000 0.00000 -0.00043 -0.00043 0.97248 D36 3.07271 -0.00000 0.00000 -0.00044 -0.00044 3.07227 D37 -1.01802 -0.00000 0.00000 -0.00022 -0.00022 -1.01824 D38 1.08897 -0.00000 0.00000 -0.00021 -0.00021 1.08876 D39 -3.09553 0.00000 0.00000 -0.00017 -0.00017 -3.09569 D40 1.10206 -0.00000 0.00000 -0.00019 -0.00019 1.10187 D41 -3.07413 -0.00000 0.00000 -0.00019 -0.00019 -3.07432 D42 -0.97544 0.00000 0.00000 -0.00015 -0.00015 -0.97559 D43 3.10271 -0.00000 0.00000 -0.00019 -0.00019 3.10252 D44 -1.07349 -0.00000 0.00000 -0.00018 -0.00018 -1.07367 D45 1.02520 0.00000 0.00000 -0.00014 -0.00014 1.02506 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001177 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-1.177268D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5247 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0932 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0982 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5413 -DE/DX = 0.0 ! ! R6 R(2,16) 2.0156 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0922 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5489 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1032 -DE/DX = 0.0 ! ! R10 R(3,12) 1.5355 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0989 -DE/DX = 0.0 ! ! R12 R(4,6) 1.5347 -DE/DX = -0.0001 ! ! R13 R(4,10) 1.0995 -DE/DX = 0.0 ! ! R14 R(6,7) 1.0955 -DE/DX = 0.0 ! ! R15 R(6,8) 1.0924 -DE/DX = 0.0 ! ! R16 R(6,9) 1.0962 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0959 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0952 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,18) 110.9211 -DE/DX = 0.0 ! ! A2 A(2,1,19) 111.6864 -DE/DX = 0.0 ! ! A3 A(2,1,20) 109.4839 -DE/DX = 0.0 ! ! A4 A(18,1,19) 108.0166 -DE/DX = 0.0 ! ! A5 A(18,1,20) 108.3252 -DE/DX = 0.0 ! ! A6 A(19,1,20) 108.308 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.5711 -DE/DX = 0.0 ! ! A8 A(1,2,16) 107.0788 -DE/DX = 0.0 ! ! A9 A(1,2,17) 110.0209 -DE/DX = 0.0 ! ! A10 A(3,2,16) 112.6054 -DE/DX = 0.0 ! ! A11 A(3,2,17) 109.6528 -DE/DX = 0.0 ! ! A12 A(16,2,17) 102.1792 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.2805 -DE/DX = 0.0 ! ! A14 A(2,3,11) 102.651 -DE/DX = 0.0 ! ! A15 A(2,3,12) 114.0242 -DE/DX = 0.0 ! ! A16 A(4,3,11) 104.7938 -DE/DX = 0.0 ! ! A17 A(4,3,12) 112.9119 -DE/DX = 0.0 ! ! A18 A(11,3,12) 106.8613 -DE/DX = 0.0 ! ! A19 A(3,4,5) 106.809 -DE/DX = 0.0 ! ! A20 A(3,4,6) 117.9822 -DE/DX = 0.0 ! ! A21 A(3,4,10) 108.1798 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.4184 -DE/DX = 0.0 ! ! A23 A(5,4,10) 105.6827 -DE/DX = 0.0 ! ! A24 A(6,4,10) 109.0899 -DE/DX = 0.0 ! ! A25 A(4,6,7) 111.6317 -DE/DX = 0.0 ! ! A26 A(4,6,8) 112.0814 -DE/DX = 0.0 ! ! A27 A(4,6,9) 109.7813 -DE/DX = 0.0 ! ! A28 A(7,6,8) 107.5461 -DE/DX = 0.0 ! ! A29 A(7,6,9) 107.4424 -DE/DX = 0.0 ! ! A30 A(8,6,9) 108.1798 -DE/DX = 0.0 ! ! A31 A(3,12,13) 110.1411 -DE/DX = 0.0 ! ! A32 A(3,12,14) 111.5675 -DE/DX = 0.0 ! ! A33 A(3,12,15) 111.3904 -DE/DX = 0.0 ! ! A34 A(13,12,14) 107.5689 -DE/DX = 0.0 ! ! A35 A(13,12,15) 108.392 -DE/DX = 0.0 ! ! A36 A(14,12,15) 107.6344 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 178.4094 -DE/DX = 0.0 ! ! D2 D(18,1,2,16) -55.9549 -DE/DX = 0.0 ! ! D3 D(18,1,2,17) 54.3399 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) -61.0353 -DE/DX = 0.0 ! ! D5 D(19,1,2,16) 64.6005 -DE/DX = 0.0 ! ! D6 D(19,1,2,17) 174.8952 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) 58.9175 -DE/DX = 0.0 ! ! D8 D(20,1,2,16) -175.4468 -DE/DX = 0.0 ! ! D9 D(20,1,2,17) -65.152 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -158.3181 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) -45.4665 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 69.7169 -DE/DX = 0.0 ! ! D13 D(16,2,3,4) 78.9861 -DE/DX = 0.0 ! ! D14 D(16,2,3,11) -168.1624 -DE/DX = 0.0 ! ! D15 D(16,2,3,12) -52.9789 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -34.053 -DE/DX = 0.0 ! ! D17 D(17,2,3,11) 78.7986 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -166.0179 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 162.6876 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -75.0192 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 49.3334 -DE/DX = 0.0 ! ! D22 D(11,3,4,5) 51.1175 -DE/DX = 0.0 ! ! D23 D(11,3,4,6) 173.4108 -DE/DX = 0.0 ! ! D24 D(11,3,4,10) -62.2366 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) -64.8154 -DE/DX = 0.0 ! ! D26 D(12,3,4,6) 57.4778 -DE/DX = 0.0 ! ! D27 D(12,3,4,10) -178.1696 -DE/DX = 0.0 ! ! D28 D(2,3,12,13) -176.3266 -DE/DX = 0.0 ! ! D29 D(2,3,12,14) -56.9407 -DE/DX = 0.0 ! ! D30 D(2,3,12,15) 63.3692 -DE/DX = 0.0 ! ! D31 D(4,3,12,13) 51.0513 -DE/DX = 0.0 ! ! D32 D(4,3,12,14) 170.4372 -DE/DX = 0.0 ! ! D33 D(4,3,12,15) -69.2529 -DE/DX = 0.0 ! ! D34 D(11,3,12,13) -63.6424 -DE/DX = 0.0 ! ! D35 D(11,3,12,14) 55.7435 -DE/DX = 0.0 ! ! D36 D(11,3,12,15) 176.0535 -DE/DX = 0.0 ! ! D37 D(3,4,6,7) -58.3281 -DE/DX = 0.0 ! ! D38 D(3,4,6,8) 62.3933 -DE/DX = 0.0 ! ! D39 D(3,4,6,9) -177.3606 -DE/DX = 0.0 ! ! D40 D(5,4,6,7) 63.1437 -DE/DX = 0.0 ! ! D41 D(5,4,6,8) -176.1349 -DE/DX = 0.0 ! ! D42 D(5,4,6,9) -55.8888 -DE/DX = 0.0 ! ! D43 D(10,4,6,7) 177.7722 -DE/DX = 0.0 ! ! D44 D(10,4,6,8) -61.5064 -DE/DX = 0.0 ! ! D45 D(10,4,6,9) 58.7397 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.873561D+00 0.222037D+01 0.740636D+01 x 0.458136D+00 0.116447D+01 0.388424D+01 y -0.735970D+00 -0.187065D+01 -0.623982D+01 z -0.107551D+00 -0.273368D+00 -0.911857D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.801678D+02 0.118796D+02 0.132179D+02 aniso 0.155911D+02 0.231036D+01 0.257062D+01 xx 0.790079D+02 0.117078D+02 0.130266D+02 yx -0.788658D+01 -0.116867D+01 -0.130032D+01 yy 0.796013D+02 0.117957D+02 0.131245D+02 zx 0.299469D+01 0.443767D+00 0.493758D+00 zy 0.274545D+01 0.406834D+00 0.452663D+00 zz 0.818942D+02 0.121355D+02 0.135025D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.19596502 -0.08219154 0.36964631 6 1.44412883 2.12091036 -0.50092056 6 4.04669496 2.28016596 0.79688948 6 5.27389812 4.93617838 0.71118351 1 6.76366240 4.95630225 2.15766123 6 6.42241291 5.82415388 -1.79954954 1 7.89780973 4.53227262 -2.46312683 1 5.00470492 5.96956543 -3.29308687 1 7.29376375 7.68717439 -1.55190658 1 3.86118740 6.32363585 1.34059476 1 3.57503333 1.97623761 2.80470889 6 5.87911330 0.16390102 0.03310781 1 7.63908308 0.32028587 1.11319409 1 5.07941527 -1.70744524 0.40939424 1 6.33886241 0.25501517 -1.97909281 35 1.71109564 1.88655919 -4.29326963 1 0.43074413 3.90059532 -0.24490341 1 -2.03006403 -0.05700883 -0.58059782 1 0.70110265 -1.90296623 -0.02031104 1 -0.51862001 0.06086565 2.41468804 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.873561D+00 0.222037D+01 0.740636D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.873561D+00 0.222037D+01 0.740636D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.801678D+02 0.118796D+02 0.132179D+02 aniso 0.155911D+02 0.231036D+01 0.257062D+01 xx 0.787127D+02 0.116640D+02 0.129780D+02 yx 0.626891D+01 0.928956D+00 0.103360D+01 yy 0.751657D+02 0.111384D+02 0.123932D+02 zx 0.220624D+01 0.326931D+00 0.363760D+00 zy -0.156331D+01 -0.231659D+00 -0.257755D+00 zz 0.866250D+02 0.128365D+02 0.142825D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-31G(d)\C6H13Br1\NCGRECO\17-Sep-2024 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C6H13Br\\0,1\C,0.0413923224,-0.1895892983,-0.1151115764\C,-0.00350 21769,0.110933989,1.3789813551\C,1.3634654049,0.0431273851,2.087705890 1\C,1.2771165892,-0.1804210989,3.6179971478\H,2.2696489258,-0.51907899 45,3.9461761902\C,0.8543932011,1.005109985,4.4962019607\H,1.5287274969 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The archive entry for this job was punched. Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 0 days 0 hours 7 minutes 18.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 51.2 seconds. File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Sep 17 10:51:49 2024.