Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556781/Gau-27953.inp" -scrdir="/scratch/webmo-13362/556781/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 27954. 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 14-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) 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=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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; --------------------------------------------------------- C8H9ONBr(+1) para brominated arenium acetanilide in water --------------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 Br 7 B11 6 A10 5 D9 0 H 7 B12 6 A11 5 D10 0 H 6 B13 7 A12 8 D11 0 H 5 B14 6 A13 7 D12 0 H 3 B15 4 A14 5 D13 0 O 2 B16 3 A15 4 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 1.50443 B2 1.45813 B3 1.34274 B4 1.44471 B5 1.35149 B6 1.48012 B7 1.4799 B8 1.44085 B9 1.08013 B10 1.08582 B11 2.01135 B12 1.09453 B13 1.08553 B14 1.0866 B15 1.01701 B16 1.20228 B17 1.09009 B18 1.09694 B19 1.09688 A1 112.69113 A2 129.47453 A3 116.93439 A4 120.63208 A5 121.70907 A6 115.30502 A7 120.10706 A8 119.18488 A9 120.01146 A10 106.36958 A11 112.25876 A12 117.55258 A13 120.44552 A14 115.90188 A15 120.83259 A16 108.53467 A17 110.88117 A18 110.912 D1 -179.72908 D2 179.96951 D3 -179.23848 D4 -0.02717 D5 -0.40624 D6 0.50392 D7 179.91032 D8 -179.72394 D9 117.22958 D10 -130.61425 D11 179.82473 D12 -179.55916 D13 0.06393 D14 0.31744 D15 179.78857 D16 -60.26403 D17 59.7913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5044 estimate D2E/DX2 ! ! R2 R(1,18) 1.0901 estimate D2E/DX2 ! ! R3 R(1,19) 1.0969 estimate D2E/DX2 ! ! R4 R(1,20) 1.0969 estimate D2E/DX2 ! ! R5 R(2,3) 1.4581 estimate D2E/DX2 ! ! R6 R(2,17) 1.2023 estimate D2E/DX2 ! ! R7 R(3,4) 1.3427 estimate D2E/DX2 ! ! R8 R(3,16) 1.017 estimate D2E/DX2 ! ! R9 R(4,5) 1.4447 estimate D2E/DX2 ! ! R10 R(4,9) 1.4408 estimate D2E/DX2 ! ! R11 R(5,6) 1.3515 estimate D2E/DX2 ! ! R12 R(5,15) 1.0866 estimate D2E/DX2 ! ! R13 R(6,7) 1.4801 estimate D2E/DX2 ! ! R14 R(6,14) 1.0855 estimate D2E/DX2 ! ! R15 R(7,8) 1.4799 estimate D2E/DX2 ! ! R16 R(7,12) 2.0113 estimate D2E/DX2 ! ! R17 R(7,13) 1.0945 estimate D2E/DX2 ! ! R18 R(8,9) 1.3557 estimate D2E/DX2 ! ! R19 R(8,11) 1.0858 estimate D2E/DX2 ! ! R20 R(9,10) 1.0801 estimate D2E/DX2 ! ! A1 A(2,1,18) 108.5347 estimate D2E/DX2 ! ! A2 A(2,1,19) 110.8812 estimate D2E/DX2 ! ! A3 A(2,1,20) 110.912 estimate D2E/DX2 ! ! A4 A(18,1,19) 109.2035 estimate D2E/DX2 ! ! A5 A(18,1,20) 109.2288 estimate D2E/DX2 ! ! A6 A(19,1,20) 108.053 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.6911 estimate D2E/DX2 ! ! A8 A(1,2,17) 126.4763 estimate D2E/DX2 ! ! A9 A(3,2,17) 120.8326 estimate D2E/DX2 ! ! A10 A(2,3,4) 129.4745 estimate D2E/DX2 ! ! A11 A(2,3,16) 114.6235 estimate D2E/DX2 ! ! A12 A(4,3,16) 115.9019 estimate D2E/DX2 ! ! A13 A(3,4,5) 116.9344 estimate D2E/DX2 ! ! A14 A(3,4,9) 122.958 estimate D2E/DX2 ! ! A15 A(5,4,9) 120.1071 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.6321 estimate D2E/DX2 ! ! A17 A(4,5,15) 118.9208 estimate D2E/DX2 ! ! A18 A(6,5,15) 120.4455 estimate D2E/DX2 ! ! A19 A(5,6,7) 121.7091 estimate D2E/DX2 ! ! A20 A(5,6,14) 120.7379 estimate D2E/DX2 ! ! A21 A(7,6,14) 117.5526 estimate D2E/DX2 ! ! A22 A(6,7,8) 115.305 estimate D2E/DX2 ! ! A23 A(6,7,12) 106.3696 estimate D2E/DX2 ! ! A24 A(6,7,13) 112.2588 estimate D2E/DX2 ! ! A25 A(8,7,12) 106.3723 estimate D2E/DX2 ! ! A26 A(8,7,13) 112.2235 estimate D2E/DX2 ! ! A27 A(12,7,13) 103.1868 estimate D2E/DX2 ! ! A28 A(7,8,9) 122.9672 estimate D2E/DX2 ! ! A29 A(7,8,11) 117.021 estimate D2E/DX2 ! ! A30 A(9,8,11) 120.0115 estimate D2E/DX2 ! ! A31 A(4,9,8) 119.2763 estimate D2E/DX2 ! ! A32 A(4,9,10) 119.1849 estimate D2E/DX2 ! ! A33 A(8,9,10) 121.5374 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 179.7886 estimate D2E/DX2 ! ! D2 D(18,1,2,17) -0.2611 estimate D2E/DX2 ! ! D3 D(19,1,2,3) -60.264 estimate D2E/DX2 ! ! D4 D(19,1,2,17) 119.6863 estimate D2E/DX2 ! ! D5 D(20,1,2,3) 59.7913 estimate D2E/DX2 ! ! D6 D(20,1,2,17) -120.2584 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -179.7291 estimate D2E/DX2 ! ! D8 D(1,2,3,16) 0.1775 estimate D2E/DX2 ! ! D9 D(17,2,3,4) 0.3174 estimate D2E/DX2 ! ! D10 D(17,2,3,16) -179.776 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 179.9695 estimate D2E/DX2 ! ! D12 D(2,3,4,9) 0.2351 estimate D2E/DX2 ! ! D13 D(16,3,4,5) 0.0639 estimate D2E/DX2 ! ! D14 D(16,3,4,9) -179.6705 estimate D2E/DX2 ! ! D15 D(3,4,5,6) -179.2385 estimate D2E/DX2 ! ! D16 D(3,4,5,15) 0.3006 estimate D2E/DX2 ! ! D17 D(9,4,5,6) 0.5039 estimate D2E/DX2 ! ! D18 D(9,4,5,15) -179.957 estimate D2E/DX2 ! ! D19 D(3,4,9,8) 179.215 estimate D2E/DX2 ! ! D20 D(3,4,9,10) -0.3634 estimate D2E/DX2 ! ! D21 D(5,4,9,8) -0.5113 estimate D2E/DX2 ! ! D22 D(5,4,9,10) 179.9103 estimate D2E/DX2 ! ! D23 D(4,5,6,7) -0.0272 estimate D2E/DX2 ! ! D24 D(4,5,6,14) 179.7346 estimate D2E/DX2 ! ! D25 D(15,5,6,7) -179.5592 estimate D2E/DX2 ! ! D26 D(15,5,6,14) 0.2026 estimate D2E/DX2 ! ! D27 D(5,6,7,8) -0.4062 estimate D2E/DX2 ! ! D28 D(5,6,7,12) 117.2296 estimate D2E/DX2 ! ! D29 D(5,6,7,13) -130.6143 estimate D2E/DX2 ! ! D30 D(14,6,7,8) 179.8247 estimate D2E/DX2 ! ! D31 D(14,6,7,12) -62.5394 estimate D2E/DX2 ! ! D32 D(14,6,7,13) 49.6167 estimate D2E/DX2 ! ! D33 D(6,7,8,9) 0.3972 estimate D2E/DX2 ! ! D34 D(6,7,8,11) -179.8228 estimate D2E/DX2 ! ! D35 D(12,7,8,9) -117.2371 estimate D2E/DX2 ! ! D36 D(12,7,8,11) 62.5429 estimate D2E/DX2 ! ! D37 D(13,7,8,9) 130.6223 estimate D2E/DX2 ! ! D38 D(13,7,8,11) -49.5978 estimate D2E/DX2 ! ! D39 D(7,8,9,4) 0.0497 estimate D2E/DX2 ! ! D40 D(7,8,9,10) 179.6179 estimate D2E/DX2 ! ! D41 D(11,8,9,4) -179.7239 estimate D2E/DX2 ! ! D42 D(11,8,9,10) -0.1558 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= 105 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 1.504429 3 7 0 1.345270 0.000000 2.066923 4 6 0 1.732996 -0.004901 3.352453 5 6 0 3.155094 -0.004103 3.607074 6 6 0 3.628020 -0.024265 4.872956 7 6 0 2.720692 -0.047205 6.042133 8 6 0 1.275892 -0.036875 5.721905 9 6 0 0.801891 -0.016357 4.451975 10 1 0 -0.258129 -0.015323 4.244537 11 1 0 0.584890 -0.050217 6.559367 12 35 0 3.076342 -1.778714 7.001776 13 1 0 2.985042 0.709954 6.786992 14 1 0 4.696205 -0.028022 5.066175 15 1 0 3.839958 0.005337 2.763526 16 1 0 2.092857 0.002864 1.377427 17 8 0 -0.966759 0.000838 2.219174 18 1 0 -1.033540 -0.003814 -0.346516 19 1 0 0.508352 0.889938 -0.390984 20 1 0 0.515545 -0.885485 -0.391515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504429 0.000000 3 N 2.466156 1.458133 0.000000 4 C 3.773890 2.533474 1.342737 0.000000 5 C 4.792245 3.791536 2.376455 1.444712 0.000000 6 C 6.075263 4.950767 3.617368 2.429695 1.351489 7 C 6.626595 5.291044 4.206698 2.865608 2.473879 8 C 5.862547 4.406400 3.655826 2.413352 2.829308 9 C 4.523647 3.054722 2.446222 1.440845 2.500314 10 H 4.252407 2.752282 2.704279 2.181857 3.472258 11 H 6.585584 5.088911 4.556616 3.406537 3.914602 12 Br 7.851915 6.545879 5.523876 4.274172 3.831377 13 H 7.448340 6.109008 5.046973 3.724875 3.263537 14 H 6.908057 5.894163 4.497228 3.423154 2.122398 15 H 4.731002 4.041118 2.590126 2.187745 1.086601 16 H 2.505467 2.096709 1.017005 2.007559 2.469761 17 O 2.420611 1.202283 2.317037 2.927974 4.349248 18 H 1.090088 2.119957 3.388722 4.619101 5.759819 19 H 1.096941 2.154762 2.744764 4.039036 4.877398 20 H 1.096884 2.155104 2.741614 4.034218 4.871628 6 7 8 9 10 6 C 0.000000 7 C 1.480117 0.000000 8 C 2.500676 1.479899 0.000000 9 C 2.857322 2.492258 1.355662 0.000000 10 H 3.936641 3.479330 2.129859 1.080127 0.000000 11 H 3.479266 2.197541 1.085819 2.118805 2.463805 12 Br 2.813240 2.011349 2.813129 3.844543 4.672324 13 H 2.148495 1.094525 2.147873 3.278106 4.184287 14 H 1.085526 2.203523 3.482615 3.942468 5.022019 15 H 2.120257 3.464792 3.915128 3.475799 4.357539 16 H 3.817877 4.707034 4.420804 3.334638 3.707802 17 O 5.306146 5.311743 4.159331 2.848477 2.145813 18 H 6.998103 7.410193 6.493096 5.137556 4.656089 19 H 6.186853 6.867144 6.230209 4.935766 4.784877 20 H 6.176071 6.852533 6.218695 4.929176 4.780035 11 12 13 14 15 11 H 0.000000 12 Br 3.064434 0.000000 13 H 2.527924 2.499587 0.000000 14 H 4.374131 3.071715 2.536513 0.000000 15 H 5.000696 4.661407 4.173205 2.456921 0.000000 16 H 5.397156 5.981185 5.528053 4.515001 2.230166 17 O 4.609501 6.510511 6.081492 6.338408 4.837445 18 H 7.093143 8.604580 8.218600 7.882118 5.781300 19 H 7.014066 8.268565 7.595375 6.939837 4.672585 20 H 7.001231 7.875042 7.757242 6.928170 4.669001 16 17 18 19 20 16 H 0.000000 17 O 3.173294 0.000000 18 H 3.570207 2.566563 0.000000 19 H 2.534725 3.127199 1.782751 0.000000 20 H 2.531054 3.130254 1.782984 1.775437 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] 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 -4.859011 0.316254 -0.618545 2 6 0 -3.564368 -0.325527 -0.199828 3 7 0 -2.470251 0.632458 -0.093412 4 6 0 -1.187018 0.428546 0.245226 5 6 0 -0.323188 1.586408 0.263856 6 6 0 0.985314 1.464332 0.579203 7 6 0 1.585315 0.153975 0.916411 8 6 0 0.652150 -0.994354 0.891047 9 6 0 -0.660405 -0.871451 0.574956 10 1 0 -1.319860 -1.726727 0.557721 11 1 0 1.062567 -1.969048 1.137081 12 35 0 2.974033 -0.212781 -0.491594 13 1 0 2.170568 0.191472 1.840564 14 1 0 1.636867 2.332513 0.589562 15 1 0 -0.740720 2.557616 0.012612 16 1 0 -2.725245 1.592761 -0.310429 17 8 0 -3.387897 -1.491184 0.035938 18 1 0 -5.625017 -0.456879 -0.680128 19 1 0 -5.171358 1.076592 0.107819 20 1 0 -4.756757 0.802194 -1.596584 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3921349 0.3106906 0.2945602 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 399 primitive gaussians, 198 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 815.3131973540 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -4.859011 0.316254 -0.618545 2 C 2 1.9255 1.100 -3.564368 -0.325527 -0.199828 3 N 3 1.8300 1.100 -2.470251 0.632458 -0.093412 4 C 4 1.9255 1.100 -1.187018 0.428546 0.245226 5 C 5 1.9255 1.100 -0.323188 1.586408 0.263856 6 C 6 1.9255 1.100 0.985314 1.464332 0.579203 7 C 7 1.9255 1.100 1.585315 0.153975 0.916411 8 C 8 1.9255 1.100 0.652150 -0.994354 0.891047 9 C 9 1.9255 1.100 -0.660405 -0.871451 0.574956 10 H 10 1.4430 1.100 -1.319860 -1.726727 0.557721 11 H 11 1.4430 1.100 1.062567 -1.969048 1.137081 12 Br 12 2.0945 1.100 2.974033 -0.212781 -0.491594 13 H 13 1.4430 1.100 2.170568 0.191472 1.840564 14 H 14 1.4430 1.100 1.636867 2.332513 0.589562 15 H 15 1.4430 1.100 -0.740720 2.557616 0.012612 16 H 16 1.4430 1.100 -2.725245 1.592761 -0.310429 17 O 17 1.7500 1.100 -3.387897 -1.491184 0.035938 18 H 18 1.4430 1.100 -5.625017 -0.456879 -0.680128 19 H 19 1.4430 1.100 -5.171358 1.076592 0.107819 20 H 20 1.4430 1.100 -4.756757 0.802194 -1.596584 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 6.58D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9580107. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1786. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1786 1659. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1786. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1785 1658. Error on total polarization charges = 0.00754 SCF Done: E(RB3LYP) = -3011.77632281 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0067 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.93672 -61.89856 -56.41979 -56.41528 -56.41516 Alpha occ. eigenvalues -- -19.18711 -14.44604 -10.35473 -10.33378 -10.29368 Alpha occ. eigenvalues -- -10.26637 -10.26548 -10.25003 -10.24401 -10.21503 Alpha occ. eigenvalues -- -8.60947 -6.56452 -6.54995 -6.54964 -2.67982 Alpha occ. eigenvalues -- -2.67589 -2.67562 -2.66403 -2.66402 -1.10616 Alpha occ. eigenvalues -- -1.01186 -0.91262 -0.83438 -0.81426 -0.78583 Alpha occ. eigenvalues -- -0.74374 -0.68408 -0.67403 -0.61810 -0.59317 Alpha occ. eigenvalues -- -0.54968 -0.53071 -0.49733 -0.49627 -0.48566 Alpha occ. eigenvalues -- -0.47977 -0.47219 -0.46161 -0.43518 -0.42495 Alpha occ. eigenvalues -- -0.41534 -0.39724 -0.39283 -0.33172 -0.32078 Alpha occ. eigenvalues -- -0.31115 -0.30482 -0.29740 Alpha virt. eigenvalues -- -0.15294 -0.04660 -0.04449 -0.01300 0.05684 Alpha virt. eigenvalues -- 0.06405 0.08909 0.11102 0.12582 0.13175 Alpha virt. eigenvalues -- 0.13653 0.14563 0.16121 0.16638 0.16934 Alpha virt. eigenvalues -- 0.17410 0.21562 0.23958 0.25696 0.27637 Alpha virt. eigenvalues -- 0.29358 0.30550 0.32678 0.37715 0.40421 Alpha virt. eigenvalues -- 0.41770 0.42888 0.45026 0.45749 0.46692 Alpha virt. eigenvalues -- 0.47144 0.47513 0.48604 0.48863 0.50542 Alpha virt. eigenvalues -- 0.51789 0.52705 0.53649 0.54871 0.55411 Alpha virt. eigenvalues -- 0.56716 0.57647 0.58811 0.59969 0.61237 Alpha virt. eigenvalues -- 0.63604 0.65104 0.69177 0.70274 0.73259 Alpha virt. eigenvalues -- 0.75061 0.77793 0.78480 0.78868 0.81849 Alpha virt. eigenvalues -- 0.82297 0.82777 0.83455 0.84976 0.87674 Alpha virt. eigenvalues -- 0.88198 0.89559 0.90694 0.91451 0.93616 Alpha virt. eigenvalues -- 0.94349 0.98052 0.98837 1.03530 1.04514 Alpha virt. eigenvalues -- 1.10895 1.11624 1.14598 1.20555 1.21529 Alpha virt. eigenvalues -- 1.24076 1.27520 1.30729 1.33726 1.36971 Alpha virt. eigenvalues -- 1.39762 1.40895 1.43380 1.44085 1.44741 Alpha virt. eigenvalues -- 1.48690 1.52839 1.54752 1.61178 1.64254 Alpha virt. eigenvalues -- 1.66530 1.72206 1.73998 1.76122 1.78786 Alpha virt. eigenvalues -- 1.80257 1.82422 1.86534 1.86993 1.91382 Alpha virt. eigenvalues -- 1.91736 1.93238 1.96693 1.97938 2.03788 Alpha virt. eigenvalues -- 2.05108 2.07139 2.07477 2.11400 2.16501 Alpha virt. eigenvalues -- 2.17010 2.22183 2.28359 2.28840 2.30839 Alpha virt. eigenvalues -- 2.31784 2.37035 2.39750 2.42036 2.50805 Alpha virt. eigenvalues -- 2.52393 2.54228 2.56265 2.62010 2.63939 Alpha virt. eigenvalues -- 2.68958 2.70650 2.76653 2.85778 2.93127 Alpha virt. eigenvalues -- 2.95174 3.20623 3.26677 3.95081 4.02571 Alpha virt. eigenvalues -- 4.05527 4.08099 4.15651 4.18974 4.27445 Alpha virt. eigenvalues -- 4.32912 4.45204 4.65358 8.60014 73.10620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.270807 0.371837 -0.107387 0.004538 -0.000307 0.000001 2 C 0.371837 4.321810 0.170440 -0.020019 0.003558 -0.000099 3 N -0.107387 0.170440 7.189159 0.323692 -0.050691 0.005153 4 C 0.004538 -0.020019 0.323692 4.495491 0.430918 0.003824 5 C -0.000307 0.003558 -0.050691 0.430918 4.935779 0.590923 6 C 0.000001 -0.000099 0.005153 0.003824 0.590923 4.911370 7 C 0.000000 -0.000001 0.000130 -0.039324 -0.029838 0.345063 8 C 0.000005 0.000367 0.005170 0.007112 -0.028517 -0.029420 9 C 0.000322 -0.001793 -0.057392 0.468040 -0.058759 -0.026713 10 H 0.000416 0.000699 -0.010662 -0.031364 0.004577 -0.000411 11 H -0.000000 -0.000000 -0.000099 0.003171 0.000386 0.003738 12 Br -0.000000 0.000000 0.000004 -0.001636 0.001999 -0.046095 13 H 0.000000 -0.000000 0.000005 0.000152 0.001755 -0.032012 14 H -0.000000 0.000001 -0.000093 0.003288 -0.024704 0.364797 15 H -0.000003 0.000083 -0.006876 -0.041693 0.363690 -0.031194 16 H 0.002934 -0.014134 0.296608 -0.028745 -0.002866 0.000211 17 O -0.064062 0.605122 -0.086650 -0.004955 0.000186 -0.000000 18 H 0.362798 -0.022725 0.004444 -0.000094 0.000002 -0.000000 19 H 0.357146 -0.021567 0.001425 -0.000060 0.000004 -0.000000 20 H 0.357146 -0.021619 0.001463 -0.000053 0.000004 -0.000000 7 8 9 10 11 12 1 C 0.000000 0.000005 0.000322 0.000416 -0.000000 -0.000000 2 C -0.000001 0.000367 -0.001793 0.000699 -0.000000 0.000000 3 N 0.000130 0.005170 -0.057392 -0.010662 -0.000099 0.000004 4 C -0.039324 0.007112 0.468040 -0.031364 0.003171 -0.001636 5 C -0.029838 -0.028517 -0.058759 0.004577 0.000386 0.001999 6 C 0.345063 -0.029420 -0.026713 -0.000411 0.003738 -0.046095 7 C 5.135463 0.338250 -0.024937 0.004372 -0.041381 0.235602 8 C 0.338250 4.964541 0.550013 -0.035511 0.365619 -0.045588 9 C -0.024937 0.550013 4.927276 0.351565 -0.026203 0.002162 10 H 0.004372 -0.035511 0.351565 0.463457 -0.004549 -0.000114 11 H -0.041381 0.365619 -0.026203 -0.004549 0.470875 -0.000042 12 Br 0.235602 -0.045588 0.002162 -0.000114 -0.000042 34.930585 13 H 0.361686 -0.031967 0.001581 -0.000088 -0.002290 -0.034140 14 H -0.040440 0.003658 0.000264 0.000006 -0.000092 -0.000007 15 H 0.004737 -0.000345 0.004422 -0.000056 0.000008 -0.000150 16 H 0.000001 -0.000060 0.004088 -0.000162 0.000003 -0.000001 17 O -0.000005 0.001089 -0.009008 0.023244 0.000002 0.000000 18 H -0.000000 -0.000000 -0.000001 0.000003 0.000000 -0.000000 19 H 0.000000 -0.000000 -0.000015 -0.000012 0.000000 0.000000 20 H 0.000000 -0.000000 -0.000016 -0.000012 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000000 -0.000003 0.002934 -0.064062 0.362798 2 C -0.000000 0.000001 0.000083 -0.014134 0.605122 -0.022725 3 N 0.000005 -0.000093 -0.006876 0.296608 -0.086650 0.004444 4 C 0.000152 0.003288 -0.041693 -0.028745 -0.004955 -0.000094 5 C 0.001755 -0.024704 0.363690 -0.002866 0.000186 0.000002 6 C -0.032012 0.364797 -0.031194 0.000211 -0.000000 -0.000000 7 C 0.361686 -0.040440 0.004737 0.000001 -0.000005 -0.000000 8 C -0.031967 0.003658 -0.000345 -0.000060 0.001089 -0.000000 9 C 0.001581 0.000264 0.004422 0.004088 -0.009008 -0.000001 10 H -0.000088 0.000006 -0.000056 -0.000162 0.023244 0.000003 11 H -0.002290 -0.000092 0.000008 0.000003 0.000002 0.000000 12 Br -0.034140 -0.000007 -0.000150 -0.000001 0.000000 -0.000000 13 H 0.458049 -0.002232 -0.000107 -0.000000 0.000000 -0.000000 14 H -0.002232 0.468782 -0.004897 -0.000018 -0.000000 0.000000 15 H -0.000107 -0.004897 0.485941 0.006155 0.000001 0.000000 16 H -0.000000 -0.000018 0.006155 0.322638 0.002527 -0.000120 17 O 0.000000 -0.000000 0.000001 0.002527 7.959736 0.001828 18 H -0.000000 0.000000 0.000000 -0.000120 0.001828 0.475742 19 H -0.000000 0.000000 -0.000003 0.000552 0.000943 -0.018063 20 H 0.000000 0.000000 -0.000003 0.000550 0.000965 -0.018095 19 20 1 C 0.357146 0.357146 2 C -0.021567 -0.021619 3 N 0.001425 0.001463 4 C -0.000060 -0.000053 5 C 0.000004 0.000004 6 C -0.000000 -0.000000 7 C 0.000000 0.000000 8 C -0.000000 -0.000000 9 C -0.000015 -0.000016 10 H -0.000012 -0.000012 11 H 0.000000 0.000000 12 Br 0.000000 -0.000000 13 H -0.000000 0.000000 14 H 0.000000 0.000000 15 H -0.000003 -0.000003 16 H 0.000552 0.000550 17 O 0.000943 0.000965 18 H -0.018063 -0.018095 19 H 0.478406 -0.022043 20 H -0.022043 0.478421 Mulliken charges: 1 1 C -0.556191 2 C 0.628040 3 N -0.677842 4 C 0.427717 5 C -0.138101 6 C -0.059137 7 C -0.249377 8 C -0.064416 9 C -0.104895 10 H 0.234601 11 H 0.230854 12 Br -0.042580 13 H 0.279608 14 H 0.231688 15 H 0.220290 16 H 0.409839 17 O -0.430962 18 H 0.214281 19 H 0.223288 20 H 0.223295 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.104674 2 C 0.628040 3 N -0.268004 4 C 0.427717 5 C 0.082189 6 C 0.172551 7 C 0.030231 8 C 0.166438 9 C 0.129706 12 Br -0.042580 17 O -0.430962 Electronic spatial extent (au): = 3402.9296 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5985 Y= 5.3806 Z= 1.8137 Tot= 7.9739 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3947 YY= -63.3015 ZZ= -69.6601 XY= -12.6947 XZ= 9.0385 YZ= -1.3762 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.0574 YY= -5.8494 ZZ= -12.2080 XY= -12.6947 XZ= 9.0385 YZ= -1.3762 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -59.7716 YYY= 14.1679 ZZZ= -13.5849 XYY= 26.5675 XXY= 45.5250 XXZ= -22.3550 XZZ= 27.7818 YZZ= -4.2576 YYZ= -1.1182 XYZ= 4.3982 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2526.9529 YYYY= -387.2886 ZZZZ= -204.1204 XXXY= -165.0051 XXXZ= 40.3490 YYYX= -45.1615 YYYZ= -5.5930 ZZZX= -22.4163 ZZZY= -0.3445 XXYY= -599.3186 XXZZ= -520.7337 YYZZ= -108.4681 XXYZ= 2.3537 YYXZ= -1.0074 ZZXY= -8.5467 N-N= 8.153131973540D+02 E-N=-8.768646677568D+03 KE= 2.991750965380D+03 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.001175630 0.000090246 -0.000462589 2 6 0.013231856 -0.000037299 -0.000405203 3 7 -0.004195480 -0.000223519 0.000220904 4 6 -0.000968654 0.000254684 -0.003615263 5 6 0.001742970 0.000224341 0.000610789 6 6 0.000232240 -0.000437580 -0.001970743 7 6 -0.000020027 0.001758007 -0.001484470 8 6 -0.002716894 -0.000552479 -0.001172322 9 6 0.000698815 0.000095480 0.002693679 10 1 0.001039389 0.000234441 0.000665167 11 1 0.000412040 0.000201362 -0.000521110 12 35 0.000374041 -0.001399883 0.001603410 13 1 -0.000359063 -0.000630852 -0.000560352 14 1 -0.000721289 0.000219961 -0.000309020 15 1 -0.000841973 0.000279164 0.000523634 16 1 -0.000005724 -0.000159916 0.000002685 17 8 -0.007283964 -0.000035674 0.002126828 18 1 -0.000095089 0.000004915 0.000189295 19 1 0.000377559 -0.000640609 0.000900461 20 1 0.000274877 0.000755208 0.000964222 ------------------------------------------------------------------- Cartesian Forces: Max 0.013231856 RMS 0.002266468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007117448 RMS 0.001365800 Search for a local minimum. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00707 0.00787 0.00923 0.01132 0.01590 Eigenvalues --- 0.01618 0.01694 0.01762 0.01944 0.01973 Eigenvalues --- 0.02190 0.02241 0.02449 0.04997 0.07265 Eigenvalues --- 0.07488 0.07505 0.11675 0.13737 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16778 0.22000 0.22000 Eigenvalues --- 0.22361 0.23560 0.25000 0.25000 0.25000 Eigenvalues --- 0.31917 0.33355 0.34020 0.34023 0.34029 Eigenvalues --- 0.34295 0.34802 0.35208 0.35300 0.35335 Eigenvalues --- 0.35979 0.37199 0.38019 0.38751 0.44819 Eigenvalues --- 0.50847 0.54319 0.56596 1.03684 RFO step: Lambda=-5.49015559D-04 EMin= 7.07357450D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02500290 RMS(Int)= 0.00023275 Iteration 2 RMS(Cart)= 0.00034123 RMS(Int)= 0.00002110 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84296 -0.00158 0.00000 -0.00494 -0.00494 2.83801 R2 2.05997 0.00003 0.00000 0.00007 0.00007 2.06004 R3 2.07292 -0.00067 0.00000 -0.00196 -0.00196 2.07096 R4 2.07281 -0.00082 0.00000 -0.00240 -0.00240 2.07041 R5 2.75547 -0.00621 0.00000 -0.01668 -0.01668 2.73879 R6 2.27199 0.00712 0.00000 0.00686 0.00686 2.27885 R7 2.53741 -0.00371 0.00000 -0.00654 -0.00654 2.53086 R8 1.92186 -0.00000 0.00000 -0.00001 -0.00001 1.92185 R9 2.73011 -0.00032 0.00000 -0.00069 -0.00069 2.72942 R10 2.72280 0.00075 0.00000 0.00202 0.00202 2.72482 R11 2.55394 -0.00225 0.00000 -0.00410 -0.00410 2.54984 R12 2.05338 -0.00094 0.00000 -0.00266 -0.00266 2.05072 R13 2.79702 0.00056 0.00000 0.00150 0.00150 2.79852 R14 2.05135 -0.00077 0.00000 -0.00217 -0.00217 2.04918 R15 2.79660 0.00039 0.00000 0.00099 0.00099 2.79759 R16 3.80090 0.00203 0.00000 0.01474 0.01474 3.81564 R17 2.06835 -0.00090 0.00000 -0.00262 -0.00262 2.06573 R18 2.56183 -0.00285 0.00000 -0.00530 -0.00530 2.55653 R19 2.05190 -0.00066 0.00000 -0.00188 -0.00188 2.05002 R20 2.04114 -0.00115 0.00000 -0.00318 -0.00318 2.03797 A1 1.89429 0.00030 0.00000 0.00408 0.00409 1.89837 A2 1.93524 -0.00096 0.00000 -0.00708 -0.00711 1.92813 A3 1.93578 -0.00099 0.00000 -0.00732 -0.00735 1.92843 A4 1.90596 0.00070 0.00000 0.00657 0.00658 1.91254 A5 1.90640 0.00069 0.00000 0.00642 0.00642 1.91283 A6 1.88588 0.00030 0.00000 -0.00228 -0.00235 1.88353 A7 1.96683 -0.00211 0.00000 -0.00842 -0.00843 1.95840 A8 2.20743 -0.00193 0.00000 -0.00769 -0.00770 2.19973 A9 2.10893 0.00403 0.00000 0.01609 0.01608 2.12501 A10 2.25976 0.00231 0.00000 0.01046 0.01046 2.27022 A11 2.00056 -0.00115 0.00000 -0.00522 -0.00523 1.99533 A12 2.02287 -0.00115 0.00000 -0.00524 -0.00524 2.01763 A13 2.04089 -0.00196 0.00000 -0.00792 -0.00792 2.03297 A14 2.14602 0.00174 0.00000 0.00687 0.00687 2.15289 A15 2.09626 0.00022 0.00000 0.00106 0.00106 2.09733 A16 2.10543 -0.00028 0.00000 -0.00120 -0.00120 2.10422 A17 2.07556 -0.00019 0.00000 -0.00144 -0.00145 2.07411 A18 2.10217 0.00047 0.00000 0.00269 0.00268 2.10485 A19 2.12422 -0.00010 0.00000 -0.00082 -0.00086 2.12336 A20 2.10727 -0.00013 0.00000 -0.00066 -0.00072 2.10656 A21 2.05168 0.00023 0.00000 0.00155 0.00150 2.05318 A22 2.01245 0.00048 0.00000 0.00303 0.00303 2.01548 A23 1.85650 0.00051 0.00000 0.00655 0.00652 1.86302 A24 1.95929 -0.00017 0.00000 -0.00240 -0.00239 1.95689 A25 1.85655 -0.00005 0.00000 0.00311 0.00307 1.85961 A26 1.95867 -0.00039 0.00000 -0.00456 -0.00455 1.95412 A27 1.80095 -0.00042 0.00000 -0.00556 -0.00555 1.79540 A28 2.14618 -0.00071 0.00000 -0.00370 -0.00373 2.14245 A29 2.04240 0.00038 0.00000 0.00201 0.00197 2.04437 A30 2.09460 0.00033 0.00000 0.00174 0.00170 2.09629 A31 2.08176 0.00039 0.00000 0.00171 0.00171 2.08347 A32 2.08017 0.00026 0.00000 0.00201 0.00200 2.08217 A33 2.12123 -0.00065 0.00000 -0.00368 -0.00368 2.11754 D1 3.13790 0.00004 0.00000 0.00618 0.00615 -3.13914 D2 -0.00456 -0.00004 0.00000 -0.00371 -0.00368 -0.00824 D3 -1.05181 0.00051 0.00000 0.01255 0.01249 -1.03932 D4 2.08892 0.00043 0.00000 0.00266 0.00266 2.09158 D5 1.04356 -0.00040 0.00000 0.00014 0.00014 1.04369 D6 -2.09890 -0.00048 0.00000 -0.00975 -0.00969 -2.10859 D7 -3.13686 -0.00021 0.00000 -0.02006 -0.02011 3.12621 D8 0.00310 -0.00014 0.00000 -0.01608 -0.01613 -0.01303 D9 0.00554 -0.00013 0.00000 -0.01079 -0.01075 -0.00521 D10 -3.13768 -0.00006 0.00000 -0.00681 -0.00677 3.13873 D11 3.14106 0.00016 0.00000 0.00621 0.00621 -3.13592 D12 0.00410 0.00006 0.00000 0.00414 0.00414 0.00824 D13 0.00112 0.00009 0.00000 0.00218 0.00219 0.00330 D14 -3.13584 -0.00001 0.00000 0.00012 0.00012 -3.13572 D15 -3.12830 -0.00004 0.00000 -0.00083 -0.00083 -3.12913 D16 0.00525 0.00014 0.00000 0.00570 0.00570 0.01095 D17 0.00880 0.00006 0.00000 0.00119 0.00119 0.00998 D18 -3.14084 0.00024 0.00000 0.00772 0.00772 -3.13313 D19 3.12789 0.00006 0.00000 0.00152 0.00152 3.12942 D20 -0.00634 -0.00013 0.00000 -0.00454 -0.00455 -0.01089 D21 -0.00892 -0.00004 0.00000 -0.00058 -0.00059 -0.00952 D22 3.14003 -0.00023 0.00000 -0.00665 -0.00667 3.13336 D23 -0.00047 -0.00004 0.00000 -0.00818 -0.00816 -0.00863 D24 3.13696 0.00025 0.00000 0.01065 0.01067 -3.13556 D25 -3.13390 -0.00021 0.00000 -0.01479 -0.01478 3.13450 D26 0.00354 0.00008 0.00000 0.00405 0.00404 0.00758 D27 -0.00709 -0.00002 0.00000 0.01363 0.01364 0.00655 D28 2.04604 0.00055 0.00000 0.02377 0.02380 2.06984 D29 -2.27965 0.00026 0.00000 0.01971 0.01971 -2.25994 D30 3.13853 -0.00030 0.00000 -0.00462 -0.00463 3.13391 D31 -1.09152 0.00027 0.00000 0.00552 0.00553 -1.08599 D32 0.86598 -0.00002 0.00000 0.00145 0.00145 0.86742 D33 0.00693 0.00005 0.00000 -0.01321 -0.01320 -0.00627 D34 -3.13850 0.00033 0.00000 0.00391 0.00391 -3.13459 D35 -2.04617 -0.00083 0.00000 -0.02528 -0.02528 -2.07145 D36 1.09158 -0.00056 0.00000 -0.00816 -0.00817 1.08341 D37 2.27979 -0.00012 0.00000 -0.01824 -0.01823 2.26156 D38 -0.86564 0.00016 0.00000 -0.00112 -0.00112 -0.86676 D39 0.00087 -0.00002 0.00000 0.00707 0.00707 0.00794 D40 3.13492 0.00018 0.00000 0.01331 0.01330 -3.13497 D41 -3.13677 -0.00031 0.00000 -0.01054 -0.01054 3.13587 D42 -0.00272 -0.00011 0.00000 -0.00430 -0.00431 -0.00703 Item Value Threshold Converged? Maximum Force 0.007117 0.000450 NO RMS Force 0.001366 0.000300 NO Maximum Displacement 0.065880 0.001800 NO RMS Displacement 0.025062 0.001200 NO Predicted change in Energy=-2.762096D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019207 0.013504 0.002639 2 6 0 -0.006036 -0.010192 1.504053 3 7 0 1.326351 -0.015110 2.074320 4 6 0 1.715741 -0.018322 3.355735 5 6 0 3.139949 -0.015654 3.596067 6 6 0 3.623228 -0.033048 4.855750 7 6 0 2.724737 -0.044487 6.032899 8 6 0 1.275994 -0.044284 5.728279 9 6 0 0.793818 -0.027240 4.464378 10 1 0 -0.266747 -0.021388 4.268900 11 1 0 0.593175 -0.045780 6.571251 12 35 0 3.101347 -1.756179 7.035515 13 1 0 2.989639 0.727152 6.760462 14 1 0 4.692023 -0.025461 5.038772 15 1 0 3.814209 -0.000860 2.745889 16 1 0 2.076110 -0.014096 1.387188 17 8 0 -0.992964 -0.013665 2.197009 18 1 0 -1.006911 0.018708 -0.365372 19 1 0 0.543214 0.905942 -0.357889 20 1 0 0.544535 -0.865891 -0.386036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501813 0.000000 3 N 2.449756 1.449305 0.000000 4 C 3.757990 2.528499 1.339275 0.000000 5 C 4.759475 3.778065 2.367456 1.444347 0.000000 6 C 6.045149 4.940239 3.607259 2.426679 1.349320 7 C 6.609636 5.288549 4.198415 2.861113 2.472121 8 C 5.862236 4.414618 3.654423 2.413093 2.832222 9 C 4.528664 3.066527 2.448697 1.441913 2.501686 10 H 4.275976 2.777135 2.711860 2.182690 3.472509 11 H 6.593907 5.102628 4.556410 3.405944 3.916464 12 Br 7.879893 6.580378 5.549359 4.298934 3.854961 13 H 7.416260 6.094881 5.027664 3.710891 3.253882 14 H 6.870179 5.879305 4.485067 3.419199 2.119063 15 H 4.682698 4.017028 2.576944 2.185357 1.085195 16 H 2.479634 2.085427 1.017000 2.001264 2.451714 17 O 2.416710 1.205913 2.322559 2.946141 4.363295 18 H 1.090127 2.120692 3.375997 4.610947 5.735035 19 H 1.095906 2.146580 2.716115 4.002509 4.819350 20 H 1.095615 2.146575 2.718164 4.011351 4.828687 6 7 8 9 10 6 C 0.000000 7 C 1.480910 0.000000 8 C 2.504185 1.480422 0.000000 9 C 2.856356 2.487771 1.352860 0.000000 10 H 3.934010 3.472924 2.123761 1.078445 0.000000 11 H 3.482000 2.198495 1.084825 2.116486 2.457820 12 Br 2.827175 2.019149 2.823361 3.863245 4.691238 13 H 2.146454 1.093137 2.144083 3.265384 4.168002 14 H 1.084378 2.204283 3.484972 3.940296 5.018179 15 H 2.118732 3.463133 3.916513 3.475149 4.355937 16 H 3.798007 4.690871 4.414314 3.333698 3.713932 17 O 5.327149 5.341938 4.197497 2.886822 2.195492 18 H 6.978609 7.407230 6.507550 5.154728 4.693179 19 H 6.127824 6.819423 6.203333 4.918119 4.787813 20 H 6.135821 6.828668 6.212481 4.928691 4.799978 11 12 13 14 15 11 H 0.000000 12 Br 3.071146 0.000000 13 H 2.525126 2.501014 0.000000 14 H 4.376009 3.084253 2.535499 0.000000 15 H 5.001047 4.689372 4.162537 2.455296 0.000000 16 H 5.392087 5.999130 5.500550 4.491903 2.206180 17 O 4.653049 6.573499 6.102052 6.355693 4.838424 18 H 7.119071 8.648765 8.200720 7.853952 5.737902 19 H 6.994373 8.263979 7.529135 6.870522 4.599471 20 H 7.005625 7.899957 7.719374 6.880154 4.609555 16 17 18 19 20 16 H 0.000000 17 O 3.174118 0.000000 18 H 3.546485 2.562623 0.000000 19 H 2.498306 3.119779 1.786093 0.000000 20 H 2.493111 3.124469 1.786036 1.772058 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] 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 -4.861554 0.349082 -0.589835 2 6 0 -3.575211 -0.323997 -0.205481 3 7 0 -2.477081 0.615381 -0.095187 4 6 0 -1.196166 0.409204 0.237086 5 6 0 -0.342004 1.573631 0.262660 6 6 0 0.966153 1.458279 0.572633 7 6 0 1.573319 0.149545 0.906788 8 6 0 0.652002 -1.008586 0.867299 9 6 0 -0.659203 -0.890487 0.555815 10 1 0 -1.311272 -1.749320 0.539844 11 1 0 1.067351 -1.979858 1.114198 12 35 0 2.998301 -0.201644 -0.479954 13 1 0 2.144027 0.186377 1.838390 14 1 0 1.608176 2.331803 0.597920 15 1 0 -0.770485 2.542367 0.026859 16 1 0 -2.727721 1.578996 -0.302342 17 8 0 -3.426888 -1.501580 0.007887 18 1 0 -5.646322 -0.404829 -0.654149 19 1 0 -5.137172 1.103429 0.155823 20 1 0 -4.756472 0.853526 -1.556720 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4217661 0.3080636 0.2917624 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 399 primitive gaussians, 198 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 813.9167683300 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -4.861554 0.349082 -0.589835 2 C 2 1.9255 1.100 -3.575211 -0.323997 -0.205481 3 N 3 1.8300 1.100 -2.477081 0.615381 -0.095187 4 C 4 1.9255 1.100 -1.196166 0.409204 0.237086 5 C 5 1.9255 1.100 -0.342004 1.573631 0.262660 6 C 6 1.9255 1.100 0.966153 1.458279 0.572633 7 C 7 1.9255 1.100 1.573319 0.149545 0.906788 8 C 8 1.9255 1.100 0.652002 -1.008586 0.867299 9 C 9 1.9255 1.100 -0.659203 -0.890487 0.555815 10 H 10 1.4430 1.100 -1.311272 -1.749320 0.539844 11 H 11 1.4430 1.100 1.067351 -1.979858 1.114198 12 Br 12 2.0945 1.100 2.998301 -0.201644 -0.479954 13 H 13 1.4430 1.100 2.144027 0.186377 1.838390 14 H 14 1.4430 1.100 1.608176 2.331803 0.597920 15 H 15 1.4430 1.100 -0.770485 2.542367 0.026859 16 H 16 1.4430 1.100 -2.727721 1.578996 -0.302342 17 O 17 1.7500 1.100 -3.426888 -1.501580 0.007887 18 H 18 1.4430 1.100 -5.646322 -0.404829 -0.654149 19 H 19 1.4430 1.100 -5.137172 1.103429 0.155823 20 H 20 1.4430 1.100 -4.756472 0.853526 -1.556720 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 6.54D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/556781/Gau-27954.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999984 -0.005638 0.000721 -0.000269 Ang= -0.65 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9612300. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 847 207. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1364 841. Error on total polarization charges = 0.00753 SCF Done: E(RB3LYP) = -3011.77656138 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0067 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.001182030 -0.000222927 -0.000693677 2 6 0.005035494 0.001145225 0.000088738 3 7 -0.003207050 -0.000368296 -0.000260192 4 6 0.000029318 -0.000034992 -0.000301055 5 6 0.000323431 0.000180183 0.000470699 6 6 -0.000046202 0.000300615 0.000495739 7 6 -0.000007119 -0.000692404 -0.000911878 8 6 -0.000091268 0.000260614 0.000297375 9 6 0.000367446 0.000132217 -0.000783653 10 1 -0.000611193 -0.000019623 -0.000473169 11 1 0.000089217 -0.000234854 0.000015842 12 35 0.000036885 0.000396752 0.000163182 13 1 0.000064009 0.000012365 0.000128798 14 1 0.000026589 -0.000241053 0.000107066 15 1 -0.000016873 0.000010824 0.000017808 16 1 0.000019721 -0.000041602 -0.000220149 17 8 -0.001264781 -0.000446647 0.002181826 18 1 0.000270771 -0.000033243 -0.000022743 19 1 0.000065831 0.000018092 -0.000029653 20 1 0.000097803 -0.000121245 -0.000270902 ------------------------------------------------------------------- Cartesian Forces: Max 0.005035494 RMS 0.000911508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003296960 RMS 0.000778343 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.39D-04 DEPred=-2.76D-04 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 7.94D-02 DXNew= 5.0454D-01 2.3822D-01 Trust test= 8.64D-01 RLast= 7.94D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00707 0.00800 0.00916 0.01092 0.01589 Eigenvalues --- 0.01605 0.01693 0.01768 0.01943 0.01978 Eigenvalues --- 0.02189 0.02233 0.02446 0.04966 0.06933 Eigenvalues --- 0.07401 0.07476 0.11664 0.13504 0.15813 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16075 0.16851 0.21741 0.22267 Eigenvalues --- 0.22749 0.23446 0.24218 0.25000 0.30773 Eigenvalues --- 0.31480 0.33313 0.33886 0.34024 0.34028 Eigenvalues --- 0.34251 0.34780 0.35099 0.35266 0.35315 Eigenvalues --- 0.35642 0.38013 0.38054 0.43502 0.44872 Eigenvalues --- 0.50890 0.55551 0.56242 0.98949 RFO step: Lambda=-1.81878314D-04 EMin= 7.07274362D-03 Quartic linear search produced a step of -0.11688. Iteration 1 RMS(Cart)= 0.01471189 RMS(Int)= 0.00008544 Iteration 2 RMS(Cart)= 0.00014696 RMS(Int)= 0.00002406 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83801 0.00101 0.00058 0.00058 0.00116 2.83918 R2 2.06004 -0.00025 -0.00001 -0.00061 -0.00062 2.05942 R3 2.07096 0.00006 0.00023 -0.00072 -0.00049 2.07047 R4 2.07041 0.00025 0.00028 -0.00043 -0.00015 2.07026 R5 2.73879 -0.00330 0.00195 -0.01528 -0.01333 2.72546 R6 2.27885 0.00229 -0.00080 0.00501 0.00421 2.28306 R7 2.53086 -0.00068 0.00076 -0.00400 -0.00323 2.52763 R8 1.92185 0.00017 0.00000 0.00032 0.00032 1.92217 R9 2.72942 0.00046 0.00008 0.00083 0.00091 2.73033 R10 2.72482 -0.00076 -0.00024 -0.00075 -0.00099 2.72383 R11 2.54984 0.00025 0.00048 -0.00140 -0.00093 2.54892 R12 2.05072 -0.00003 0.00031 -0.00126 -0.00095 2.04977 R13 2.79852 -0.00032 -0.00018 -0.00021 -0.00038 2.79813 R14 2.04918 0.00004 0.00025 -0.00087 -0.00062 2.04856 R15 2.79759 -0.00004 -0.00012 0.00024 0.00012 2.79772 R16 3.81564 -0.00025 -0.00172 0.00500 0.00328 3.81892 R17 2.06573 0.00011 0.00031 -0.00089 -0.00058 2.06515 R18 2.55653 0.00006 0.00062 -0.00230 -0.00168 2.55485 R19 2.05002 -0.00004 0.00022 -0.00094 -0.00072 2.04930 R20 2.03797 0.00069 0.00037 0.00027 0.00064 2.03860 A1 1.89837 0.00014 -0.00048 0.00270 0.00222 1.90059 A2 1.92813 -0.00006 0.00083 -0.00362 -0.00279 1.92534 A3 1.92843 0.00026 0.00086 -0.00188 -0.00102 1.92741 A4 1.91254 -0.00004 -0.00077 0.00271 0.00194 1.91448 A5 1.91283 -0.00016 -0.00075 0.00216 0.00141 1.91423 A6 1.88353 -0.00014 0.00028 -0.00202 -0.00174 1.88179 A7 1.95840 0.00215 0.00099 0.00389 0.00474 1.96315 A8 2.19973 0.00014 0.00090 -0.00287 -0.00210 2.19763 A9 2.12501 -0.00228 -0.00188 -0.00075 -0.00276 2.12224 A10 2.27022 -0.00291 -0.00122 -0.00696 -0.00819 2.26203 A11 1.99533 0.00131 0.00061 0.00271 0.00333 1.99866 A12 2.01763 0.00159 0.00061 0.00425 0.00486 2.02249 A13 2.03297 0.00255 0.00093 0.00536 0.00629 2.03926 A14 2.15289 -0.00280 -0.00080 -0.00687 -0.00767 2.14522 A15 2.09733 0.00025 -0.00012 0.00151 0.00138 2.09871 A16 2.10422 -0.00029 0.00014 -0.00156 -0.00142 2.10281 A17 2.07411 0.00015 0.00017 -0.00014 0.00004 2.07414 A18 2.10485 0.00014 -0.00031 0.00169 0.00138 2.10623 A19 2.12336 -0.00011 0.00010 -0.00094 -0.00084 2.12252 A20 2.10656 0.00017 0.00008 0.00056 0.00065 2.10721 A21 2.05318 -0.00006 -0.00018 0.00030 0.00013 2.05331 A22 2.01548 0.00027 -0.00035 0.00282 0.00246 2.01794 A23 1.86302 0.00012 -0.00076 0.00477 0.00400 1.86702 A24 1.95689 -0.00012 0.00028 -0.00205 -0.00177 1.95512 A25 1.85961 0.00002 -0.00036 0.00273 0.00236 1.86197 A26 1.95412 -0.00010 0.00053 -0.00289 -0.00235 1.95177 A27 1.79540 -0.00024 0.00065 -0.00558 -0.00493 1.79047 A28 2.14245 -0.00018 0.00044 -0.00276 -0.00232 2.14013 A29 2.04437 0.00001 -0.00023 0.00099 0.00076 2.04513 A30 2.09629 0.00016 -0.00020 0.00171 0.00151 2.09781 A31 2.08347 0.00005 -0.00020 0.00087 0.00067 2.08414 A32 2.08217 -0.00039 -0.00023 -0.00117 -0.00140 2.08077 A33 2.11754 0.00034 0.00043 0.00030 0.00073 2.11828 D1 -3.13914 -0.00013 -0.00072 -0.01380 -0.01452 3.12953 D2 -0.00824 0.00017 0.00043 0.01548 0.01591 0.00767 D3 -1.03932 -0.00013 -0.00146 -0.01099 -0.01244 -1.05176 D4 2.09158 0.00017 -0.00031 0.01829 0.01798 2.10956 D5 1.04369 -0.00018 -0.00002 -0.01701 -0.01703 1.02667 D6 -2.10859 0.00012 0.00113 0.01227 0.01340 -2.09520 D7 3.12621 0.00012 0.00235 0.00435 0.00670 3.13291 D8 -0.01303 0.00013 0.00188 0.00656 0.00845 -0.00458 D9 -0.00521 -0.00018 0.00126 -0.02348 -0.02223 -0.02744 D10 3.13873 -0.00017 0.00079 -0.02127 -0.02048 3.11825 D11 -3.13592 0.00003 -0.00073 0.00322 0.00250 -3.13342 D12 0.00824 0.00002 -0.00048 0.00342 0.00294 0.01118 D13 0.00330 0.00002 -0.00026 0.00098 0.00073 0.00403 D14 -3.13572 0.00001 -0.00001 0.00118 0.00116 -3.13456 D15 -3.12913 0.00004 0.00010 0.00112 0.00121 -3.12792 D16 0.01095 0.00000 -0.00067 0.00180 0.00114 0.01209 D17 0.00998 0.00004 -0.00014 0.00092 0.00078 0.01076 D18 -3.13313 0.00001 -0.00090 0.00160 0.00070 -3.13242 D19 3.12942 -0.00002 -0.00018 -0.00050 -0.00067 3.12874 D20 -0.01089 0.00001 0.00053 -0.00096 -0.00043 -0.01133 D21 -0.00952 -0.00003 0.00007 -0.00030 -0.00023 -0.00975 D22 3.13336 -0.00000 0.00078 -0.00077 0.00001 3.13337 D23 -0.00863 -0.00000 0.00095 -0.00580 -0.00484 -0.01347 D24 -3.13556 -0.00007 -0.00125 0.00060 -0.00064 -3.13620 D25 3.13450 0.00003 0.00173 -0.00649 -0.00476 3.12974 D26 0.00758 -0.00003 -0.00047 -0.00009 -0.00056 0.00702 D27 0.00655 -0.00004 -0.00159 0.00949 0.00790 0.01444 D28 2.06984 0.00023 -0.00278 0.01796 0.01518 2.08502 D29 -2.25994 -0.00004 -0.00230 0.01302 0.01071 -2.24922 D30 3.13391 0.00002 0.00054 0.00328 0.00382 3.13773 D31 -1.08599 0.00030 -0.00065 0.01175 0.01111 -1.07488 D32 0.86742 0.00002 -0.00017 0.00681 0.00664 0.87406 D33 -0.00627 0.00005 0.00154 -0.00896 -0.00741 -0.01368 D34 -3.13459 -0.00001 -0.00046 -0.00356 -0.00402 -3.13861 D35 -2.07145 -0.00027 0.00295 -0.01855 -0.01559 -2.08705 D36 1.08341 -0.00033 0.00095 -0.01315 -0.01220 1.07121 D37 2.26156 0.00004 0.00213 -0.01208 -0.00995 2.25161 D38 -0.86676 -0.00002 0.00013 -0.00668 -0.00656 -0.87332 D39 0.00794 -0.00002 -0.00083 0.00463 0.00379 0.01173 D40 -3.13497 -0.00005 -0.00155 0.00510 0.00355 -3.13142 D41 3.13587 0.00004 0.00123 -0.00093 0.00030 3.13617 D42 -0.00703 0.00001 0.00050 -0.00045 0.00005 -0.00698 Item Value Threshold Converged? Maximum Force 0.003297 0.000450 NO RMS Force 0.000778 0.000300 NO Maximum Displacement 0.042975 0.001800 NO RMS Displacement 0.014705 0.001200 NO Predicted change in Energy=-9.554919D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009548 0.015701 0.011173 2 6 0 0.005349 -0.000289 1.513509 3 7 0 1.336452 -0.011024 2.068606 4 6 0 1.726778 -0.017123 3.347937 5 6 0 3.150203 -0.017147 3.595698 6 6 0 3.624988 -0.038987 4.858015 7 6 0 2.717937 -0.046564 6.028356 8 6 0 1.270653 -0.047945 5.716568 9 6 0 0.797944 -0.027097 4.450105 10 1 0 -0.261356 -0.019179 4.246159 11 1 0 0.583282 -0.050573 6.555333 12 35 0 3.092122 -1.747325 7.053719 13 1 0 2.976862 0.729911 6.752455 14 1 0 4.692126 -0.034068 5.048706 15 1 0 3.828577 -0.000824 2.749470 16 1 0 2.082210 -0.010592 1.376882 17 8 0 -0.974964 -0.023564 2.219238 18 1 0 -1.020494 0.010786 -0.344714 19 1 0 0.523521 0.910011 -0.358259 20 1 0 0.538879 -0.860457 -0.379147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502427 0.000000 3 N 2.448350 1.442249 0.000000 4 C 3.752860 2.515696 1.337565 0.000000 5 C 4.765881 3.771724 2.371021 1.444826 0.000000 6 C 6.047006 4.928388 3.608183 2.425699 1.348830 7 C 6.598920 5.267269 4.193971 2.857955 2.470940 8 C 5.843456 4.389644 3.648743 2.412346 2.834033 9 C 4.508605 3.041796 2.441677 1.441390 2.502645 10 H 4.243785 2.745699 2.700888 2.181624 3.473015 11 H 6.569597 5.075089 4.549676 3.405304 3.917862 12 Br 7.887204 6.578315 5.563135 4.311680 3.867143 13 H 7.399996 6.067095 5.017806 3.702906 3.248578 14 H 6.877918 5.870659 4.487993 3.418507 2.118737 15 H 4.699311 4.018043 2.583479 2.185403 1.084694 16 H 2.482294 2.081375 1.017171 2.002856 2.462478 17 O 2.417924 1.208143 2.316353 2.928039 4.348756 18 H 1.089801 2.122609 3.373393 4.602603 5.737799 19 H 1.095645 2.144915 2.720079 4.005408 4.836616 20 H 1.095533 2.146320 2.710932 4.001684 4.830070 6 7 8 9 10 6 C 0.000000 7 C 1.480709 0.000000 8 C 2.506010 1.480488 0.000000 9 C 2.856346 2.485484 1.351968 0.000000 10 H 3.934264 3.471767 2.123672 1.078783 0.000000 11 H 3.483246 2.198744 1.084442 2.116275 2.459001 12 Br 2.832575 2.020883 2.827298 3.873144 4.702627 13 H 2.144802 1.092829 2.142259 3.259074 4.162777 14 H 1.084052 2.203926 3.486073 3.939927 5.018095 15 H 2.118695 3.462183 3.917763 3.475282 4.355223 16 H 3.807789 4.694854 4.415076 3.330812 3.704743 17 O 5.303107 5.305415 4.156285 2.849558 2.148875 18 H 6.975054 7.388855 6.480119 5.128200 4.653311 19 H 6.142411 6.820509 6.195111 4.906510 4.762361 20 H 6.134065 6.816657 6.193013 4.907472 4.768813 11 12 13 14 15 11 H 0.000000 12 Br 3.069469 0.000000 13 H 2.525320 2.498147 0.000000 14 H 4.376391 3.084694 2.535459 0.000000 15 H 5.001901 4.703105 4.157317 2.456280 0.000000 16 H 5.391172 6.021847 5.499594 4.504942 2.221236 17 O 4.607665 6.548644 6.060917 6.334185 4.832770 18 H 7.084244 8.645310 8.177152 7.856527 5.752182 19 H 6.980261 8.282304 7.524199 6.892301 4.627201 20 H 6.981755 7.909051 7.702778 6.884328 4.620533 16 17 18 19 20 16 H 0.000000 17 O 3.171126 0.000000 18 H 3.548397 2.564586 0.000000 19 H 2.507535 3.124181 1.786833 0.000000 20 H 2.487524 3.121493 1.786587 1.770657 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] 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 -4.864975 0.323800 -0.586587 2 6 0 -3.567953 -0.324342 -0.192973 3 7 0 -2.484567 0.622950 -0.098133 4 6 0 -1.203538 0.423167 0.230700 5 6 0 -0.345792 1.585690 0.249018 6 6 0 0.962372 1.466032 0.555171 7 6 0 1.562682 0.156517 0.897660 8 6 0 0.639257 -1.000122 0.861389 9 6 0 -0.671317 -0.876993 0.553083 10 1 0 -1.328311 -1.732565 0.541723 11 1 0 1.051971 -1.971442 1.110828 12 35 0 3.003427 -0.208206 -0.471719 13 1 0 2.127298 0.196538 1.832477 14 1 0 1.608561 2.336213 0.574998 15 1 0 -0.772132 2.554275 0.011029 16 1 0 -2.743584 1.583129 -0.311680 17 8 0 -3.397798 -1.503008 0.010507 18 1 0 -5.636806 -0.442737 -0.652645 19 1 0 -5.154601 1.076377 0.155156 20 1 0 -4.762409 0.828321 -1.553610 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4324637 0.3084530 0.2917706 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 399 primitive gaussians, 198 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 814.2191881764 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -4.864975 0.323800 -0.586587 2 C 2 1.9255 1.100 -3.567953 -0.324342 -0.192973 3 N 3 1.8300 1.100 -2.484567 0.622950 -0.098133 4 C 4 1.9255 1.100 -1.203538 0.423167 0.230700 5 C 5 1.9255 1.100 -0.345792 1.585690 0.249018 6 C 6 1.9255 1.100 0.962372 1.466032 0.555171 7 C 7 1.9255 1.100 1.562682 0.156517 0.897660 8 C 8 1.9255 1.100 0.639257 -1.000122 0.861389 9 C 9 1.9255 1.100 -0.671317 -0.876993 0.553083 10 H 10 1.4430 1.100 -1.328311 -1.732565 0.541723 11 H 11 1.4430 1.100 1.051971 -1.971442 1.110828 12 Br 12 2.0945 1.100 3.003427 -0.208206 -0.471719 13 H 13 1.4430 1.100 2.127298 0.196538 1.832477 14 H 14 1.4430 1.100 1.608561 2.336213 0.574998 15 H 15 1.4430 1.100 -0.772132 2.554275 0.011029 16 H 16 1.4430 1.100 -2.743584 1.583129 -0.311680 17 O 17 1.7500 1.100 -3.397798 -1.503008 0.010507 18 H 18 1.4430 1.100 -5.636806 -0.442737 -0.652645 19 H 19 1.4430 1.100 -5.154601 1.076377 0.155156 20 H 20 1.4430 1.100 -4.762409 0.828321 -1.553610 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 6.51D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/556781/Gau-27954.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999992 0.004056 0.000382 -0.000444 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9623043. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 473. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 869 284. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 473. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1780 1647. Error on total polarization charges = 0.00754 SCF Done: E(RB3LYP) = -3011.77659591 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0067 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000499104 0.001089622 -0.000035841 2 6 0.000474738 -0.002973641 -0.000058729 3 7 -0.000805273 0.000617322 -0.001364531 4 6 0.000531461 -0.000031936 0.001718505 5 6 -0.000658646 0.000013219 -0.000364778 6 6 -0.000263476 0.000342088 0.001006321 7 6 -0.000029232 -0.001284158 -0.000086824 8 6 0.001066657 0.000359180 0.000704360 9 6 -0.000230815 0.000143936 -0.000323198 10 1 0.000045052 -0.000078771 -0.000082176 11 1 -0.000040585 -0.000225342 0.000225804 12 35 -0.000048882 0.000685646 -0.000354954 13 1 0.000171724 0.000369284 0.000239312 14 1 0.000238846 -0.000215239 0.000130826 15 1 0.000205166 -0.000035879 -0.000299835 16 1 0.000031317 0.000163647 0.000073846 17 8 -0.000337629 0.001093884 -0.000453980 18 1 0.000131751 0.000041832 0.000007720 19 1 0.000032241 0.000218242 -0.000502405 20 1 -0.000015309 -0.000292935 -0.000179443 ------------------------------------------------------------------- Cartesian Forces: Max 0.002973641 RMS 0.000647873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002698236 RMS 0.000519898 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.45D-05 DEPred=-9.55D-05 R= 3.61D-01 Trust test= 3.61D-01 RLast= 6.55D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00703 0.00815 0.00975 0.01268 0.01589 Eigenvalues --- 0.01628 0.01692 0.01819 0.01944 0.01983 Eigenvalues --- 0.02188 0.02237 0.02451 0.04899 0.06629 Eigenvalues --- 0.07431 0.07473 0.11679 0.13996 0.15808 Eigenvalues --- 0.15995 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16047 0.16340 0.16925 0.20982 0.22175 Eigenvalues --- 0.22805 0.23194 0.23794 0.25843 0.29207 Eigenvalues --- 0.32408 0.33652 0.34010 0.34027 0.34177 Eigenvalues --- 0.34640 0.34898 0.35259 0.35314 0.35597 Eigenvalues --- 0.35811 0.38015 0.38200 0.44778 0.47386 Eigenvalues --- 0.50921 0.55554 0.62817 0.95850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.25985029D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.37442 0.62558 Iteration 1 RMS(Cart)= 0.01381549 RMS(Int)= 0.00015019 Iteration 2 RMS(Cart)= 0.00022340 RMS(Int)= 0.00004935 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83918 0.00073 -0.00073 0.00238 0.00166 2.84083 R2 2.05942 -0.00013 0.00039 -0.00086 -0.00047 2.05895 R3 2.07047 0.00037 0.00031 0.00003 0.00034 2.07081 R4 2.07026 0.00030 0.00010 0.00026 0.00036 2.07062 R5 2.72546 0.00064 0.00834 -0.01351 -0.00517 2.72029 R6 2.28306 -0.00002 -0.00264 0.00460 0.00197 2.28503 R7 2.52763 0.00270 0.00202 -0.00090 0.00112 2.52875 R8 1.92217 -0.00003 -0.00020 0.00031 0.00011 1.92228 R9 2.73033 0.00002 -0.00057 0.00098 0.00042 2.73074 R10 2.72383 0.00030 0.00062 -0.00053 0.00009 2.72392 R11 2.54892 0.00085 0.00058 -0.00023 0.00035 2.54927 R12 2.04977 0.00036 0.00059 -0.00049 0.00010 2.04987 R13 2.79813 -0.00062 0.00024 -0.00142 -0.00118 2.79695 R14 2.04856 0.00026 0.00039 -0.00030 0.00009 2.04865 R15 2.79772 -0.00037 -0.00008 -0.00044 -0.00052 2.79720 R16 3.81892 -0.00077 -0.00205 0.00070 -0.00135 3.81756 R17 2.06515 0.00046 0.00036 0.00008 0.00044 2.06559 R18 2.55485 0.00128 0.00105 -0.00056 0.00050 2.55535 R19 2.04930 0.00020 0.00045 -0.00049 -0.00003 2.04926 R20 2.03860 -0.00003 -0.00040 0.00055 0.00015 2.03876 A1 1.90059 -0.00011 -0.00139 0.00179 0.00040 1.90100 A2 1.92534 0.00062 0.00175 -0.00067 0.00107 1.92641 A3 1.92741 0.00002 0.00064 -0.00117 -0.00053 1.92688 A4 1.91448 -0.00026 -0.00121 0.00126 0.00004 1.91452 A5 1.91423 -0.00012 -0.00088 0.00072 -0.00016 1.91407 A6 1.88179 -0.00016 0.00109 -0.00194 -0.00084 1.88094 A7 1.96315 0.00055 -0.00297 0.00623 0.00299 1.96614 A8 2.19763 -0.00093 0.00131 -0.00427 -0.00323 2.19440 A9 2.12224 0.00039 0.00173 -0.00143 0.00002 2.12227 A10 2.26203 0.00188 0.00512 -0.00360 0.00152 2.26355 A11 1.99866 -0.00086 -0.00208 0.00124 -0.00084 1.99782 A12 2.02249 -0.00101 -0.00304 0.00234 -0.00070 2.02179 A13 2.03926 -0.00095 -0.00393 0.00429 0.00036 2.03961 A14 2.14522 0.00152 0.00480 -0.00454 0.00025 2.14547 A15 2.09871 -0.00057 -0.00087 0.00025 -0.00061 2.09810 A16 2.10281 0.00038 0.00089 -0.00065 0.00024 2.10305 A17 2.07414 -0.00021 -0.00002 -0.00052 -0.00055 2.07360 A18 2.10623 -0.00016 -0.00086 0.00117 0.00030 2.10654 A19 2.12252 0.00013 0.00053 -0.00074 -0.00021 2.12231 A20 2.10721 0.00003 -0.00041 0.00095 0.00054 2.10775 A21 2.05331 -0.00016 -0.00008 -0.00023 -0.00032 2.05300 A22 2.01794 -0.00016 -0.00154 0.00217 0.00064 2.01857 A23 1.86702 -0.00002 -0.00250 0.00444 0.00194 1.86896 A24 1.95512 -0.00001 0.00111 -0.00226 -0.00115 1.95397 A25 1.86197 0.00016 -0.00147 0.00325 0.00178 1.86375 A26 1.95177 0.00010 0.00147 -0.00235 -0.00088 1.95089 A27 1.79047 -0.00005 0.00308 -0.00541 -0.00233 1.78814 A28 2.14013 0.00025 0.00145 -0.00189 -0.00044 2.13969 A29 2.04513 -0.00023 -0.00048 0.00016 -0.00032 2.04481 A30 2.09781 -0.00001 -0.00095 0.00172 0.00077 2.09858 A31 2.08414 -0.00003 -0.00042 0.00075 0.00033 2.08447 A32 2.08077 -0.00008 0.00088 -0.00176 -0.00088 2.07989 A33 2.11828 0.00011 -0.00046 0.00100 0.00054 2.11882 D1 3.12953 0.00043 0.00908 0.01880 0.02786 -3.12580 D2 0.00767 -0.00047 -0.00995 -0.01163 -0.02156 -0.01389 D3 -1.05176 0.00042 0.00779 0.02106 0.02883 -1.02294 D4 2.10956 -0.00048 -0.01125 -0.00937 -0.02059 2.08897 D5 1.02667 0.00062 0.01065 0.01750 0.02812 1.05479 D6 -2.09520 -0.00027 -0.00838 -0.01293 -0.02129 -2.11649 D7 3.13291 -0.00046 -0.00419 -0.02427 -0.02850 3.10442 D8 -0.00458 -0.00036 -0.00529 -0.01893 -0.02425 -0.02883 D9 -0.02744 0.00037 0.01391 0.00462 0.01856 -0.00888 D10 3.11825 0.00048 0.01281 0.00996 0.02280 3.14105 D11 -3.13342 0.00002 -0.00156 0.00368 0.00212 -3.13130 D12 0.01118 0.00003 -0.00184 0.00445 0.00261 0.01379 D13 0.00403 -0.00008 -0.00046 -0.00172 -0.00218 0.00185 D14 -3.13456 -0.00008 -0.00073 -0.00096 -0.00168 -3.13624 D15 -3.12792 0.00001 -0.00076 0.00143 0.00067 -3.12725 D16 0.01209 -0.00003 -0.00071 0.00019 -0.00052 0.01156 D17 0.01076 0.00001 -0.00049 0.00068 0.00019 0.01095 D18 -3.13242 -0.00003 -0.00044 -0.00056 -0.00100 -3.13343 D19 3.12874 -0.00002 0.00042 -0.00104 -0.00062 3.12813 D20 -0.01133 0.00005 0.00027 0.00098 0.00125 -0.01008 D21 -0.00975 -0.00002 0.00014 -0.00025 -0.00011 -0.00986 D22 3.13337 0.00005 -0.00001 0.00176 0.00176 3.13512 D23 -0.01347 0.00002 0.00303 -0.00489 -0.00187 -0.01534 D24 -3.13620 -0.00008 0.00040 -0.00328 -0.00289 -3.13908 D25 3.12974 0.00006 0.00298 -0.00363 -0.00065 3.12909 D26 0.00702 -0.00004 0.00035 -0.00202 -0.00167 0.00535 D27 0.01444 -0.00005 -0.00494 0.00820 0.00326 0.01770 D28 2.08502 0.00004 -0.00950 0.01679 0.00729 2.09231 D29 -2.24922 -0.00003 -0.00670 0.01175 0.00504 -2.24418 D30 3.13773 0.00005 -0.00239 0.00665 0.00425 -3.14120 D31 -1.07488 0.00015 -0.00695 0.01524 0.00828 -1.06659 D32 0.87406 0.00007 -0.00415 0.01019 0.00604 0.88010 D33 -0.01368 0.00004 0.00464 -0.00784 -0.00321 -0.01689 D34 -3.13861 -0.00007 0.00251 -0.00703 -0.00451 3.14006 D35 -2.08705 0.00005 0.00975 -0.01707 -0.00732 -2.09436 D36 1.07121 -0.00006 0.00763 -0.01626 -0.00862 1.06259 D37 2.25161 -0.00003 0.00622 -0.01135 -0.00512 2.24649 D38 -0.87332 -0.00014 0.00410 -0.01053 -0.00643 -0.87975 D39 0.01173 -0.00000 -0.00237 0.00409 0.00172 0.01345 D40 -3.13142 -0.00007 -0.00222 0.00203 -0.00019 -3.13161 D41 3.13617 0.00010 -0.00019 0.00324 0.00306 3.13923 D42 -0.00698 0.00003 -0.00003 0.00118 0.00115 -0.00583 Item Value Threshold Converged? Maximum Force 0.002698 0.000450 NO RMS Force 0.000520 0.000300 NO Maximum Displacement 0.061843 0.001800 NO RMS Displacement 0.013788 0.001200 NO Predicted change in Energy=-6.342808D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009010 0.024994 0.009424 2 6 0 0.007433 -0.022527 1.511976 3 7 0 1.335279 -0.028552 2.067846 4 6 0 1.726010 -0.027328 3.347688 5 6 0 3.149597 -0.021453 3.595730 6 6 0 3.624587 -0.036548 4.858268 7 6 0 2.717787 -0.040148 6.028031 8 6 0 1.270640 -0.049794 5.717065 9 6 0 0.797654 -0.035796 4.450330 10 1 0 -0.261655 -0.034002 4.245856 11 1 0 0.584000 -0.054079 6.556399 12 35 0 3.101575 -1.727003 7.071247 13 1 0 2.973187 0.743943 6.745497 14 1 0 4.691681 -0.029880 5.049407 15 1 0 3.827646 -0.007355 2.749135 16 1 0 2.081440 -0.026905 1.376477 17 8 0 -0.974684 -0.024222 2.217362 18 1 0 -1.021281 0.043512 -0.344516 19 1 0 0.536829 0.918129 -0.343495 20 1 0 0.523885 -0.851336 -0.399918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503304 0.000000 3 N 2.449276 1.439514 0.000000 4 C 3.754308 2.514630 1.338158 0.000000 5 C 4.767287 3.770308 2.371967 1.445046 0.000000 6 C 6.048758 4.927644 3.609357 2.426218 1.349017 7 C 6.600405 5.266980 4.194584 2.857976 2.470405 8 C 5.845893 4.390809 3.649853 2.412844 2.833963 9 C 4.510798 3.042786 2.442401 1.441436 2.502435 10 H 4.245479 2.747114 2.700732 2.181183 3.472673 11 H 6.572651 5.077364 4.551064 3.405984 3.917769 12 Br 7.905871 6.586687 5.571226 4.318097 3.871747 13 H 7.394451 6.064067 5.015965 3.700732 3.246226 14 H 6.879814 5.869893 4.489448 3.419219 2.119262 15 H 4.699898 4.015572 2.583892 2.185301 1.084746 16 H 2.483242 2.078433 1.017227 2.002999 2.462940 17 O 2.417657 1.209184 2.314801 2.927695 4.348517 18 H 1.089549 2.123483 3.373138 4.602716 5.738117 19 H 1.095826 2.146594 2.710773 3.991600 4.819425 20 H 1.095724 2.146856 2.724921 4.021026 4.852656 6 7 8 9 10 6 C 0.000000 7 C 1.480083 0.000000 8 C 2.505749 1.480212 0.000000 9 C 2.856216 2.485170 1.352231 0.000000 10 H 3.934201 3.471781 2.124296 1.078864 0.000000 11 H 3.482690 2.198275 1.084423 2.116957 2.460517 12 Br 2.833453 2.020167 2.828280 3.877814 4.707484 13 H 2.143623 1.093062 2.141578 3.257104 4.161442 14 H 1.084098 2.203196 3.485640 3.939845 5.018092 15 H 2.119087 3.461796 3.917741 3.475015 4.354684 16 H 3.808447 4.694899 4.415725 3.331180 3.704521 17 O 5.303568 5.306204 4.158131 2.850871 2.150185 18 H 6.975634 7.388978 6.481078 5.128876 4.653445 19 H 6.124051 6.802295 6.181079 4.894768 4.754605 20 H 6.158471 6.840305 6.214306 4.925948 4.782084 11 12 13 14 15 11 H 0.000000 12 Br 3.066257 0.000000 13 H 2.526027 2.495631 0.000000 14 H 4.375461 3.081639 2.535498 0.000000 15 H 5.001868 4.707975 4.155173 2.457298 0.000000 16 H 5.392092 6.030043 5.496890 4.505972 2.221218 17 O 4.610600 6.563197 6.056382 6.334683 4.831712 18 H 7.085837 8.667538 8.167904 7.857336 5.751988 19 H 6.968210 8.279676 7.497998 6.873493 4.609811 20 H 7.002113 7.951704 7.720165 6.909447 4.641517 16 17 18 19 20 16 H 0.000000 17 O 3.169699 0.000000 18 H 3.548754 2.563197 0.000000 19 H 2.497442 3.119404 1.786803 0.000000 20 H 2.502248 3.127296 1.786438 1.770412 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] 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 -4.875783 0.328963 -0.563831 2 6 0 -3.569148 -0.323783 -0.208087 3 7 0 -2.486860 0.620122 -0.108607 4 6 0 -1.205718 0.419692 0.221803 5 6 0 -0.348401 1.582668 0.247379 6 6 0 0.959617 1.462302 0.554706 7 6 0 1.559343 0.152218 0.893311 8 6 0 0.637900 -1.005332 0.848057 9 6 0 -0.672586 -0.881545 0.538487 10 1 0 -1.329084 -1.737476 0.520076 11 1 0 1.052305 -1.977670 1.090546 12 35 0 3.011445 -0.204593 -0.465056 13 1 0 2.118434 0.189046 1.831845 14 1 0 1.606235 2.332150 0.577451 15 1 0 -0.775161 2.551928 0.012681 16 1 0 -2.746031 1.581658 -0.316042 17 8 0 -3.404708 -1.501580 0.010728 18 1 0 -5.651880 -0.434534 -0.607016 19 1 0 -5.141522 1.083732 0.184861 20 1 0 -4.799526 0.832604 -1.533956 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4529027 0.3075505 0.2907615 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 399 primitive gaussians, 198 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 813.9305591264 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -4.875783 0.328963 -0.563831 2 C 2 1.9255 1.100 -3.569148 -0.323783 -0.208087 3 N 3 1.8300 1.100 -2.486860 0.620122 -0.108607 4 C 4 1.9255 1.100 -1.205718 0.419692 0.221803 5 C 5 1.9255 1.100 -0.348401 1.582668 0.247379 6 C 6 1.9255 1.100 0.959617 1.462302 0.554706 7 C 7 1.9255 1.100 1.559343 0.152218 0.893311 8 C 8 1.9255 1.100 0.637900 -1.005332 0.848057 9 C 9 1.9255 1.100 -0.672586 -0.881545 0.538487 10 H 10 1.4430 1.100 -1.329084 -1.737476 0.520076 11 H 11 1.4430 1.100 1.052305 -1.977670 1.090546 12 Br 12 2.0945 1.100 3.011445 -0.204593 -0.465056 13 H 13 1.4430 1.100 2.118434 0.189046 1.831845 14 H 14 1.4430 1.100 1.606235 2.332150 0.577451 15 H 15 1.4430 1.100 -0.775161 2.551928 0.012681 16 H 16 1.4430 1.100 -2.746031 1.581658 -0.316042 17 O 17 1.7500 1.100 -3.404708 -1.501580 0.010728 18 H 18 1.4430 1.100 -5.651880 -0.434534 -0.607016 19 H 19 1.4430 1.100 -5.141522 1.083732 0.184861 20 H 20 1.4430 1.100 -4.799526 0.832604 -1.533956 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 6.50D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/556781/Gau-27954.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001669 0.000101 -0.000084 Ang= -0.19 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9580107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1786. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1070 177. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1786. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1773 1347. Error on total polarization charges = 0.00755 SCF Done: E(RB3LYP) = -3011.77659753 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0067 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000181878 -0.001184178 0.000178168 2 6 -0.001837927 0.003551227 0.000200673 3 7 0.000509483 -0.000820030 -0.001171494 4 6 0.000524525 -0.000101398 0.001855101 5 6 -0.000777905 0.000044331 -0.000548990 6 6 -0.000177887 0.000238674 0.000667682 7 6 -0.000013985 -0.001097370 0.000396189 8 6 0.000971499 0.000231532 0.000446019 9 6 -0.000297892 -0.000049540 -0.000380550 10 1 0.000051012 -0.000055086 -0.000024949 11 1 -0.000110105 -0.000098471 0.000168860 12 35 -0.000066796 0.000500002 -0.000416189 13 1 0.000104424 0.000434228 0.000125503 14 1 0.000218381 -0.000111611 0.000046050 15 1 0.000228194 -0.000060493 -0.000241272 16 1 0.000115903 -0.000055498 0.000141738 17 8 0.000580153 -0.001300841 -0.000979448 18 1 -0.000028545 -0.000065010 0.000065633 19 1 -0.000069853 0.000163633 -0.000035497 20 1 -0.000104555 -0.000164101 -0.000493226 ------------------------------------------------------------------- Cartesian Forces: Max 0.003551227 RMS 0.000730162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002201660 RMS 0.000463886 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.62D-06 DEPred=-6.34D-05 R= 2.56D-02 Trust test= 2.56D-02 RLast= 8.11D-02 DXMaxT set to 1.50D-01 ITU= -1 0 1 0 Eigenvalues --- 0.00680 0.00790 0.00957 0.01588 0.01607 Eigenvalues --- 0.01681 0.01792 0.01944 0.01968 0.02188 Eigenvalues --- 0.02224 0.02431 0.03608 0.04722 0.06368 Eigenvalues --- 0.07438 0.07495 0.11675 0.14037 0.15616 Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16025 Eigenvalues --- 0.16246 0.16475 0.16937 0.18842 0.22107 Eigenvalues --- 0.22538 0.23189 0.23766 0.25608 0.28738 Eigenvalues --- 0.32439 0.33587 0.34021 0.34040 0.34157 Eigenvalues --- 0.34588 0.34866 0.35253 0.35313 0.35507 Eigenvalues --- 0.36017 0.38039 0.38366 0.44803 0.49307 Eigenvalues --- 0.50953 0.55156 0.69347 0.94480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-9.84066541D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.50190 0.50969 -0.01159 Iteration 1 RMS(Cart)= 0.00823120 RMS(Int)= 0.00004255 Iteration 2 RMS(Cart)= 0.00006842 RMS(Int)= 0.00001504 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84083 0.00026 -0.00081 0.00124 0.00043 2.84126 R2 2.05895 -0.00000 0.00023 -0.00014 0.00009 2.05904 R3 2.07081 0.00012 -0.00018 0.00051 0.00034 2.07115 R4 2.07062 0.00027 -0.00018 0.00061 0.00042 2.07104 R5 2.72029 0.00156 0.00242 0.00212 0.00454 2.72483 R6 2.28503 -0.00105 -0.00093 -0.00052 -0.00145 2.28357 R7 2.52875 0.00220 -0.00060 0.00273 0.00213 2.53088 R8 1.92228 -0.00001 -0.00005 -0.00001 -0.00006 1.92222 R9 2.73074 -0.00025 -0.00020 -0.00008 -0.00027 2.73047 R10 2.72392 0.00015 -0.00005 0.00019 0.00014 2.72406 R11 2.54927 0.00068 -0.00019 0.00098 0.00080 2.55007 R12 2.04987 0.00033 -0.00006 0.00067 0.00061 2.05048 R13 2.79695 -0.00028 0.00058 -0.00089 -0.00030 2.79665 R14 2.04865 0.00022 -0.00005 0.00049 0.00044 2.04908 R15 2.79720 -0.00024 0.00026 -0.00055 -0.00029 2.79691 R16 3.81756 -0.00065 0.00071 -0.00366 -0.00295 3.81462 R17 2.06559 0.00042 -0.00023 0.00086 0.00063 2.06622 R18 2.55535 0.00099 -0.00027 0.00147 0.00120 2.55655 R19 2.04926 0.00020 0.00001 0.00041 0.00042 2.04968 R20 2.03876 -0.00004 -0.00007 0.00016 0.00009 2.03884 A1 1.90100 -0.00027 -0.00017 -0.00111 -0.00129 1.89971 A2 1.92641 -0.00005 -0.00057 0.00163 0.00106 1.92747 A3 1.92688 0.00069 0.00025 0.00168 0.00192 1.92881 A4 1.91452 -0.00001 0.00000 -0.00109 -0.00109 1.91343 A5 1.91407 -0.00026 0.00010 -0.00132 -0.00123 1.91284 A6 1.88094 -0.00010 0.00040 0.00022 0.00061 1.88155 A7 1.96614 0.00016 -0.00143 0.00149 0.00014 1.96627 A8 2.19440 -0.00055 0.00158 -0.00132 0.00034 2.19474 A9 2.12227 0.00042 -0.00004 -0.00014 -0.00010 2.12216 A10 2.26355 0.00130 -0.00085 0.00322 0.00237 2.26592 A11 1.99782 -0.00047 0.00046 -0.00121 -0.00075 1.99707 A12 2.02179 -0.00083 0.00041 -0.00201 -0.00161 2.02018 A13 2.03961 -0.00099 -0.00010 -0.00149 -0.00159 2.03802 A14 2.14547 0.00125 -0.00022 0.00246 0.00224 2.14771 A15 2.09810 -0.00027 0.00032 -0.00097 -0.00065 2.09745 A16 2.10305 0.00025 -0.00014 0.00075 0.00062 2.10366 A17 2.07360 -0.00009 0.00027 -0.00027 -0.00000 2.07360 A18 2.10654 -0.00016 -0.00014 -0.00048 -0.00062 2.10592 A19 2.12231 0.00011 0.00009 0.00024 0.00034 2.12265 A20 2.10775 -0.00004 -0.00026 0.00019 -0.00007 2.10768 A21 2.05300 -0.00007 0.00016 -0.00038 -0.00022 2.05277 A22 2.01857 -0.00023 -0.00029 -0.00067 -0.00096 2.01762 A23 1.86896 -0.00005 -0.00092 -0.00031 -0.00123 1.86773 A24 1.95397 0.00001 0.00055 -0.00024 0.00031 1.95428 A25 1.86375 0.00013 -0.00086 0.00046 -0.00040 1.86335 A26 1.95089 0.00009 0.00041 0.00036 0.00077 1.95166 A27 1.78814 0.00009 0.00110 0.00057 0.00167 1.78981 A28 2.13969 0.00024 0.00019 0.00083 0.00102 2.14071 A29 2.04481 -0.00014 0.00017 -0.00065 -0.00048 2.04433 A30 2.09858 -0.00011 -0.00037 -0.00014 -0.00050 2.09807 A31 2.08447 -0.00011 -0.00016 -0.00017 -0.00033 2.08414 A32 2.07989 0.00002 0.00042 -0.00036 0.00006 2.07995 A33 2.11882 0.00009 -0.00026 0.00053 0.00026 2.11909 D1 -3.12580 -0.00048 -0.01404 0.00088 -0.01315 -3.13895 D2 -0.01389 0.00057 0.01092 0.00206 0.01297 -0.00092 D3 -1.02294 -0.00069 -0.01450 -0.00016 -0.01466 -1.03759 D4 2.08897 0.00036 0.01046 0.00101 0.01146 2.10043 D5 1.05479 -0.00042 -0.01421 0.00219 -0.01201 1.04278 D6 -2.11649 0.00063 0.01076 0.00336 0.01411 -2.10238 D7 3.10442 0.00055 0.01427 0.00165 0.01593 3.12035 D8 -0.02883 0.00050 0.01218 0.00270 0.01489 -0.01394 D9 -0.00888 -0.00044 -0.00950 0.00055 -0.00896 -0.01784 D10 3.14105 -0.00048 -0.01159 0.00161 -0.01000 3.13105 D11 -3.13130 0.00002 -0.00103 0.00032 -0.00070 -3.13200 D12 0.01379 0.00002 -0.00127 0.00071 -0.00055 0.01324 D13 0.00185 0.00007 0.00109 -0.00074 0.00035 0.00221 D14 -3.13624 0.00007 0.00085 -0.00035 0.00050 -3.13574 D15 -3.12725 -0.00002 -0.00032 -0.00012 -0.00044 -3.12768 D16 0.01156 -0.00004 0.00027 -0.00162 -0.00134 0.01022 D17 0.01095 -0.00002 -0.00009 -0.00049 -0.00058 0.01038 D18 -3.13343 -0.00004 0.00051 -0.00199 -0.00148 -3.13491 D19 3.12813 0.00001 0.00030 -0.00005 0.00025 3.12837 D20 -0.01008 0.00003 -0.00063 0.00161 0.00098 -0.00910 D21 -0.00986 0.00001 0.00005 0.00035 0.00040 -0.00946 D22 3.13512 0.00004 -0.00088 0.00201 0.00113 3.13626 D23 -0.01534 0.00003 0.00087 0.00083 0.00170 -0.01364 D24 -3.13908 -0.00004 0.00143 -0.00294 -0.00151 -3.14059 D25 3.12909 0.00005 0.00027 0.00235 0.00262 3.13171 D26 0.00535 -0.00001 0.00082 -0.00142 -0.00059 0.00476 D27 0.01770 -0.00004 -0.00153 -0.00099 -0.00252 0.01518 D28 2.09231 -0.00004 -0.00346 -0.00104 -0.00450 2.08781 D29 -2.24418 0.00004 -0.00239 -0.00066 -0.00305 -2.24723 D30 -3.14120 0.00003 -0.00207 0.00267 0.00060 -3.14060 D31 -1.06659 0.00002 -0.00400 0.00262 -0.00138 -1.06797 D32 0.88010 0.00010 -0.00293 0.00300 0.00007 0.88017 D33 -0.01689 0.00003 0.00151 0.00085 0.00236 -0.01452 D34 3.14006 -0.00003 0.00220 -0.00253 -0.00033 3.13973 D35 -2.09436 0.00013 0.00346 0.00132 0.00479 -2.08958 D36 1.06259 0.00007 0.00415 -0.00206 0.00209 1.06468 D37 2.24649 -0.00008 0.00244 0.00023 0.00266 2.24915 D38 -0.87975 -0.00014 0.00313 -0.00316 -0.00003 -0.87978 D39 0.01345 -0.00001 -0.00081 -0.00055 -0.00137 0.01208 D40 -3.13161 -0.00004 0.00014 -0.00225 -0.00212 -3.13373 D41 3.13923 0.00005 -0.00152 0.00293 0.00141 3.14064 D42 -0.00583 0.00002 -0.00057 0.00123 0.00066 -0.00517 Item Value Threshold Converged? Maximum Force 0.002202 0.000450 NO RMS Force 0.000464 0.000300 NO Maximum Displacement 0.029880 0.001800 NO RMS Displacement 0.008220 0.001200 NO Predicted change in Energy=-4.930309D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010587 0.019619 0.005510 2 6 0 0.004704 -0.009760 1.508742 3 7 0 1.333137 -0.018648 2.069376 4 6 0 1.723512 -0.021220 3.350502 5 6 0 3.147226 -0.018386 3.597020 6 6 0 3.624453 -0.036857 4.859120 7 6 0 2.720082 -0.043337 6.030548 8 6 0 1.272743 -0.048544 5.721092 9 6 0 0.796979 -0.030958 4.454763 10 1 0 -0.262732 -0.027923 4.252154 11 1 0 0.587234 -0.055141 6.561621 12 35 0 3.101069 -1.736498 7.061485 13 1 0 2.978774 0.737016 6.751411 14 1 0 4.692125 -0.033875 5.048422 15 1 0 3.824608 -0.004657 2.749469 16 1 0 2.080757 -0.016920 1.379631 17 8 0 -0.978775 -0.021507 2.210809 18 1 0 -1.019214 0.027699 -0.350387 19 1 0 0.532735 0.912156 -0.357757 20 1 0 0.530614 -0.858611 -0.393726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503530 0.000000 3 N 2.451560 1.441917 0.000000 4 C 3.758291 2.519229 1.339285 0.000000 5 C 4.768531 3.773119 2.371627 1.444901 0.000000 6 C 6.051508 4.932379 3.610144 2.426881 1.349439 7 C 6.606543 5.274575 4.197036 2.859420 2.470857 8 C 5.853679 4.399241 3.652338 2.413221 2.833068 9 C 4.518498 3.050769 2.444932 1.441510 2.501908 10 H 4.255696 2.756476 2.703961 2.181327 3.472334 11 H 6.581846 5.086550 4.553896 3.406400 3.917112 12 Br 7.900748 6.588024 5.567562 4.314074 3.867371 13 H 7.404862 6.073578 5.020021 3.703618 3.247952 14 H 6.881179 5.873827 4.489738 3.419906 2.119793 15 H 4.698580 4.016354 2.582663 2.185433 1.085070 16 H 2.484985 2.080077 1.017195 2.002992 2.460522 17 O 2.417410 1.208415 2.316236 2.932790 4.352640 18 H 1.089595 2.122774 3.375049 4.606682 5.739631 19 H 1.096004 2.147688 2.719929 4.005038 4.831328 20 H 1.095949 2.148607 2.723316 4.017895 4.845482 6 7 8 9 10 6 C 0.000000 7 C 1.479923 0.000000 8 C 2.504730 1.480060 0.000000 9 C 2.856248 2.486278 1.352868 0.000000 10 H 3.934298 3.472766 2.125062 1.078910 0.000000 11 H 3.481887 2.198003 1.084645 2.117410 2.461061 12 Br 2.830746 2.018607 2.826414 3.874623 4.703906 13 H 2.143956 1.093397 2.142242 3.259541 4.163986 14 H 1.084328 2.203092 3.484950 3.940128 5.018435 15 H 2.119369 3.462218 3.917203 3.474947 4.354876 16 H 3.806605 4.694727 4.416126 3.332375 3.707216 17 O 5.310697 5.317182 4.170390 2.861594 2.163296 18 H 6.979024 7.396195 6.490126 5.137262 4.664626 19 H 6.138009 6.819670 6.198626 4.911175 4.771561 20 H 6.151383 6.835915 6.212726 4.925830 4.785775 11 12 13 14 15 11 H 0.000000 12 Br 3.065321 0.000000 13 H 2.526459 2.495872 0.000000 14 H 4.374969 3.079417 2.535748 0.000000 15 H 5.001563 4.702793 4.157049 2.457361 0.000000 16 H 5.393059 6.023409 5.498261 4.503283 2.217571 17 O 4.624184 6.566231 6.070801 6.341239 4.833521 18 H 7.096717 8.661696 8.180622 7.859410 5.750892 19 H 6.986875 8.285944 7.520243 6.886383 4.618639 20 H 7.001830 7.934614 7.719618 6.900387 4.632420 16 17 18 19 20 16 H 0.000000 17 O 3.170429 0.000000 18 H 3.550320 2.561987 0.000000 19 H 2.505608 3.123127 1.786299 0.000000 20 H 2.501237 3.124516 1.785886 1.771133 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] 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 -4.873540 0.332539 -0.576266 2 6 0 -3.573228 -0.322047 -0.200355 3 7 0 -2.485707 0.619503 -0.100818 4 6 0 -1.203400 0.417216 0.228505 5 6 0 -0.346230 1.580167 0.251851 6 6 0 0.962619 1.461039 0.557971 7 6 0 1.564434 0.151829 0.895551 8 6 0 0.642816 -1.005519 0.853763 9 6 0 -0.668816 -0.883406 0.545607 10 1 0 -1.324482 -1.740051 0.528044 11 1 0 1.058486 -1.977805 1.095284 12 35 0 3.008238 -0.204122 -0.469552 13 1 0 2.127227 0.189615 1.832223 14 1 0 1.609058 2.331385 0.577496 15 1 0 -0.773247 2.549292 0.015569 16 1 0 -2.742097 1.581699 -0.308493 17 8 0 -3.410840 -1.501139 0.008546 18 1 0 -5.648980 -0.430940 -0.631128 19 1 0 -5.151592 1.086928 0.168589 20 1 0 -4.783971 0.835843 -1.545682 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4444249 0.3075153 0.2908993 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 399 primitive gaussians, 198 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 813.8575418193 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -4.873540 0.332539 -0.576266 2 C 2 1.9255 1.100 -3.573228 -0.322047 -0.200355 3 N 3 1.8300 1.100 -2.485707 0.619503 -0.100818 4 C 4 1.9255 1.100 -1.203400 0.417216 0.228505 5 C 5 1.9255 1.100 -0.346230 1.580167 0.251851 6 C 6 1.9255 1.100 0.962619 1.461039 0.557971 7 C 7 1.9255 1.100 1.564434 0.151829 0.895551 8 C 8 1.9255 1.100 0.642816 -1.005519 0.853763 9 C 9 1.9255 1.100 -0.668816 -0.883406 0.545607 10 H 10 1.4430 1.100 -1.324482 -1.740051 0.528044 11 H 11 1.4430 1.100 1.058486 -1.977805 1.095284 12 Br 12 2.0945 1.100 3.008238 -0.204122 -0.469552 13 H 13 1.4430 1.100 2.127227 0.189615 1.832223 14 H 14 1.4430 1.100 1.609058 2.331385 0.577496 15 H 15 1.4430 1.100 -0.773247 2.549292 0.015569 16 H 16 1.4430 1.100 -2.742097 1.581699 -0.308493 17 O 17 1.7500 1.100 -3.410840 -1.501139 0.008546 18 H 18 1.4430 1.100 -5.648980 -0.430940 -0.631128 19 H 19 1.4430 1.100 -5.151592 1.086928 0.168589 20 H 20 1.4430 1.100 -4.783971 0.835843 -1.545682 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 6.51D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/556781/Gau-27954.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000420 -0.000152 0.000136 Ang= -0.05 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9580107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1768. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1784 1656. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1768. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 823 187. Error on total polarization charges = 0.00755 SCF Done: E(RB3LYP) = -3011.77664857 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0067 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000113998 0.000017931 0.000097431 2 6 -0.000190353 0.000084507 0.000158537 3 7 -0.000153350 -0.000022507 -0.000623418 4 6 0.000239880 0.000039070 0.000829631 5 6 -0.000310618 0.000010515 -0.000262470 6 6 -0.000037881 0.000093702 0.000173260 7 6 0.000000663 -0.000615107 0.000178715 8 6 0.000286899 0.000099998 0.000105172 9 6 -0.000079639 -0.000012599 -0.000263206 10 1 -0.000049597 -0.000013813 -0.000054748 11 1 -0.000047448 -0.000037235 0.000034946 12 35 -0.000012041 0.000214412 -0.000133269 13 1 0.000010781 0.000242413 -0.000002396 14 1 0.000067152 -0.000029711 -0.000015414 15 1 0.000089323 -0.000004206 -0.000054362 16 1 0.000062652 0.000008619 0.000058112 17 8 0.000122640 -0.000047735 -0.000141472 18 1 -0.000046901 -0.000001601 0.000072999 19 1 -0.000020453 0.000030593 -0.000080878 20 1 -0.000045707 -0.000057246 -0.000077170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829631 RMS 0.000194415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000566350 RMS 0.000093440 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.10D-05 DEPred=-4.93D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.32D-02 DXNew= 2.5227D-01 1.2970D-01 Trust test= 1.04D+00 RLast= 4.32D-02 DXMaxT set to 1.50D-01 ITU= 1 -1 0 1 0 Eigenvalues --- 0.00692 0.00899 0.00972 0.01590 0.01617 Eigenvalues --- 0.01682 0.01788 0.01944 0.01979 0.02189 Eigenvalues --- 0.02236 0.02435 0.03780 0.04824 0.06881 Eigenvalues --- 0.07319 0.07505 0.11668 0.13584 0.15782 Eigenvalues --- 0.15923 0.15997 0.15999 0.16000 0.16018 Eigenvalues --- 0.16187 0.16470 0.16942 0.21438 0.22166 Eigenvalues --- 0.22413 0.23223 0.23998 0.25506 0.30224 Eigenvalues --- 0.32601 0.33740 0.34011 0.34040 0.34202 Eigenvalues --- 0.34455 0.34922 0.35218 0.35300 0.35366 Eigenvalues --- 0.35873 0.38045 0.38396 0.44808 0.50088 Eigenvalues --- 0.51076 0.54703 0.65047 0.97456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-4.55890700D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.44577 -0.14326 -0.16879 -0.13372 Iteration 1 RMS(Cart)= 0.00240303 RMS(Int)= 0.00000663 Iteration 2 RMS(Cart)= 0.00000435 RMS(Int)= 0.00000522 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84126 0.00000 0.00085 -0.00085 -0.00000 2.84126 R2 2.05904 0.00001 -0.00019 0.00022 0.00004 2.05907 R3 2.07115 0.00005 0.00019 -0.00003 0.00016 2.07131 R4 2.07104 0.00006 0.00028 -0.00007 0.00020 2.07125 R5 2.72483 0.00002 -0.00132 0.00078 -0.00055 2.72428 R6 2.28357 -0.00019 0.00051 -0.00053 -0.00002 2.28355 R7 2.53088 0.00057 0.00086 0.00038 0.00124 2.53212 R8 1.92222 0.00001 0.00005 -0.00001 0.00004 1.92226 R9 2.73047 -0.00019 0.00012 -0.00080 -0.00068 2.72979 R10 2.72406 -0.00013 -0.00004 -0.00042 -0.00047 2.72359 R11 2.55007 0.00018 0.00034 0.00004 0.00038 2.55045 R12 2.05048 0.00010 0.00018 0.00014 0.00032 2.05080 R13 2.79665 -0.00001 -0.00054 0.00050 -0.00005 2.79660 R14 2.04908 0.00006 0.00014 0.00006 0.00020 2.04928 R15 2.79691 -0.00004 -0.00027 0.00014 -0.00013 2.79678 R16 3.81462 -0.00025 -0.00128 -0.00099 -0.00227 3.81234 R17 2.06622 0.00018 0.00034 0.00033 0.00066 2.06688 R18 2.55655 0.00024 0.00046 0.00005 0.00051 2.55706 R19 2.04968 0.00006 0.00008 0.00011 0.00019 2.04987 R20 2.03884 0.00006 0.00017 0.00004 0.00021 2.03905 A1 1.89971 -0.00017 -0.00016 -0.00153 -0.00168 1.89803 A2 1.92747 0.00013 0.00042 0.00085 0.00127 1.92874 A3 1.92881 0.00010 0.00056 0.00021 0.00078 1.92958 A4 1.91343 -0.00001 -0.00021 0.00005 -0.00017 1.91326 A5 1.91284 -0.00002 -0.00041 -0.00005 -0.00045 1.91239 A6 1.88155 -0.00003 -0.00022 0.00049 0.00027 1.88182 A7 1.96627 0.00014 0.00160 -0.00077 0.00080 1.96707 A8 2.19474 -0.00012 -0.00110 0.00026 -0.00087 2.19387 A9 2.12216 -0.00002 -0.00041 0.00051 0.00008 2.12224 A10 2.26592 -0.00007 0.00042 -0.00089 -0.00047 2.26545 A11 1.99707 0.00012 -0.00014 0.00109 0.00095 1.99801 A12 2.02018 -0.00005 -0.00028 -0.00020 -0.00048 2.01970 A13 2.03802 -0.00011 0.00024 -0.00077 -0.00054 2.03748 A14 2.14771 0.00001 0.00005 -0.00005 -0.00000 2.14771 A15 2.09745 0.00010 -0.00029 0.00082 0.00053 2.09799 A16 2.10366 -0.00002 0.00016 -0.00037 -0.00021 2.10345 A17 2.07360 0.00005 -0.00016 0.00057 0.00041 2.07400 A18 2.10592 -0.00003 0.00000 -0.00020 -0.00020 2.10572 A19 2.12265 0.00001 -0.00003 0.00013 0.00011 2.12275 A20 2.10768 -0.00003 0.00022 -0.00044 -0.00022 2.10745 A21 2.05277 0.00001 -0.00018 0.00029 0.00012 2.05289 A22 2.01762 -0.00006 0.00009 -0.00035 -0.00026 2.01736 A23 1.86773 0.00001 0.00057 0.00016 0.00073 1.86846 A24 1.95428 -0.00002 -0.00045 -0.00071 -0.00116 1.95312 A25 1.86335 0.00007 0.00067 0.00047 0.00114 1.86449 A26 1.95166 -0.00002 -0.00024 -0.00084 -0.00107 1.95058 A27 1.78981 0.00004 -0.00062 0.00166 0.00105 1.79086 A28 2.14071 0.00004 0.00001 0.00023 0.00024 2.14095 A29 2.04433 0.00000 -0.00021 0.00026 0.00005 2.04438 A30 2.09807 -0.00004 0.00021 -0.00050 -0.00029 2.09778 A31 2.08414 -0.00008 0.00004 -0.00046 -0.00042 2.08372 A32 2.07995 -0.00001 -0.00043 0.00022 -0.00021 2.07974 A33 2.11909 0.00009 0.00038 0.00025 0.00063 2.11972 D1 -3.13895 -0.00001 0.00062 0.00168 0.00230 -3.13665 D2 -0.00092 0.00002 0.00139 0.00170 0.00309 0.00217 D3 -1.03759 -0.00004 0.00052 0.00129 0.00181 -1.03579 D4 2.10043 -0.00002 0.00128 0.00131 0.00260 2.10303 D5 1.04278 0.00006 0.00088 0.00257 0.00345 1.04623 D6 -2.10238 0.00008 0.00164 0.00259 0.00424 -2.09814 D7 3.12035 0.00001 -0.00062 0.00112 0.00049 3.12084 D8 -0.01394 0.00002 0.00043 0.00102 0.00145 -0.01248 D9 -0.01784 -0.00001 -0.00135 0.00109 -0.00026 -0.01810 D10 3.13105 0.00000 -0.00030 0.00100 0.00070 3.13176 D11 -3.13200 0.00002 0.00066 0.00021 0.00087 -3.13113 D12 0.01324 0.00002 0.00094 0.00054 0.00147 0.01471 D13 0.00221 0.00001 -0.00040 0.00031 -0.00010 0.00211 D14 -3.13574 0.00001 -0.00013 0.00064 0.00051 -3.13524 D15 -3.12768 -0.00001 0.00017 -0.00090 -0.00073 -3.12842 D16 0.01022 -0.00000 -0.00060 0.00006 -0.00054 0.00968 D17 0.01038 -0.00001 -0.00009 -0.00122 -0.00132 0.00906 D18 -3.13491 -0.00000 -0.00087 -0.00026 -0.00113 -3.13603 D19 3.12837 0.00001 -0.00017 0.00080 0.00063 3.12900 D20 -0.00910 0.00000 0.00076 -0.00030 0.00046 -0.00864 D21 -0.00946 0.00001 0.00011 0.00114 0.00125 -0.00820 D22 3.13626 0.00000 0.00104 0.00004 0.00108 3.13734 D23 -0.01364 0.00002 -0.00045 0.00049 0.00003 -0.01360 D24 -3.14059 0.00002 -0.00163 0.00163 -0.00000 -3.14060 D25 3.13171 0.00001 0.00033 -0.00050 -0.00016 3.13155 D26 0.00476 0.00001 -0.00084 0.00064 -0.00020 0.00456 D27 0.01518 -0.00003 0.00092 0.00029 0.00121 0.01639 D28 2.08781 0.00002 0.00223 0.00078 0.00302 2.09083 D29 -2.24723 0.00007 0.00160 0.00250 0.00410 -2.24313 D30 -3.14060 -0.00002 0.00206 -0.00082 0.00124 -3.13936 D31 -1.06797 0.00003 0.00338 -0.00033 0.00305 -1.06492 D32 0.88017 0.00007 0.00275 0.00139 0.00413 0.88430 D33 -0.01452 0.00003 -0.00091 -0.00037 -0.00127 -0.01580 D34 3.13973 0.00002 -0.00205 0.00092 -0.00113 3.13860 D35 -2.08958 0.00001 -0.00216 -0.00069 -0.00285 -2.09243 D36 1.06468 -0.00000 -0.00331 0.00060 -0.00271 1.06197 D37 2.24915 -0.00007 -0.00169 -0.00251 -0.00420 2.24496 D38 -0.87978 -0.00008 -0.00284 -0.00122 -0.00405 -0.88383 D39 0.01208 -0.00002 0.00042 -0.00034 0.00007 0.01216 D40 -3.13373 -0.00001 -0.00053 0.00078 0.00025 -3.13348 D41 3.14064 -0.00001 0.00159 -0.00166 -0.00007 3.14056 D42 -0.00517 -0.00000 0.00065 -0.00054 0.00010 -0.00507 Item Value Threshold Converged? Maximum Force 0.000566 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.008578 0.001800 NO RMS Displacement 0.002403 0.001200 NO Predicted change in Energy=-2.228266D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010359 0.020515 0.005173 2 6 0 0.005659 -0.008592 1.508412 3 7 0 1.333820 -0.018662 2.068927 4 6 0 1.723784 -0.021890 3.350863 5 6 0 3.147162 -0.019104 3.597228 6 6 0 3.624275 -0.037367 4.859590 7 6 0 2.719873 -0.043601 6.030966 8 6 0 1.272703 -0.050423 5.721091 9 6 0 0.796895 -0.032988 4.454488 10 1 0 -0.262788 -0.030908 4.251134 11 1 0 0.586845 -0.057968 6.561458 12 35 0 3.103530 -1.732393 7.065720 13 1 0 2.977054 0.740132 6.749231 14 1 0 4.692064 -0.034422 5.048826 15 1 0 3.824940 -0.005406 2.749779 16 1 0 2.082109 -0.016442 1.379882 17 8 0 -0.977872 -0.020036 2.210391 18 1 0 -1.020326 0.031852 -0.348123 19 1 0 0.534457 0.911222 -0.360027 20 1 0 0.526074 -0.859871 -0.395201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503529 0.000000 3 N 2.451972 1.441628 0.000000 4 C 3.759158 2.519278 1.339941 0.000000 5 C 4.769063 3.772573 2.371479 1.444543 0.000000 6 C 6.052199 4.932100 3.610309 2.426595 1.349640 7 C 6.607251 5.274626 4.197561 2.859303 2.471084 8 C 5.854081 4.399297 3.652813 2.412938 2.832908 9 C 4.518618 3.050576 2.445281 1.441262 2.501768 10 H 4.255049 2.755918 2.703948 2.181064 3.472102 11 H 6.582049 5.086599 4.554377 3.406149 3.917064 12 Br 7.905170 6.591811 5.571058 4.316211 3.868811 13 H 7.402800 6.070911 5.018091 3.701387 3.246614 14 H 6.881847 5.873465 4.489749 3.419637 2.119928 15 H 4.699421 4.015957 2.582520 2.185504 1.085237 16 H 2.486632 2.080440 1.017214 2.003296 2.459871 17 O 2.416865 1.208403 2.316017 2.932512 4.351921 18 H 1.089614 2.121557 3.374416 4.606032 5.739019 19 H 1.096088 2.148662 2.720934 4.006982 4.832349 20 H 1.096057 2.149245 2.726172 4.021159 4.849379 6 7 8 9 10 6 C 0.000000 7 C 1.479899 0.000000 8 C 2.504445 1.479990 0.000000 9 C 2.856257 2.486612 1.353137 0.000000 10 H 3.934402 3.473361 2.125768 1.079021 0.000000 11 H 3.481775 2.198053 1.084746 2.117561 2.461748 12 Br 2.830423 2.017406 2.826478 3.876477 4.706277 13 H 2.143395 1.093748 2.141696 3.258321 4.163120 14 H 1.084432 2.203229 3.484857 3.940251 5.018654 15 H 2.119573 3.462487 3.917222 3.475032 4.354795 16 H 3.806190 4.694684 4.416151 3.332455 3.707134 17 O 5.310208 5.317016 4.170254 2.861107 2.162428 18 H 6.978351 7.395104 6.488460 5.135326 4.661649 19 H 6.139316 6.821475 6.200787 4.913244 4.773470 20 H 6.155339 6.839201 6.214635 4.927126 4.785177 11 12 13 14 15 11 H 0.000000 12 Br 3.064585 0.000000 13 H 2.526919 2.495905 0.000000 14 H 4.375092 3.078052 2.536252 0.000000 15 H 5.001691 4.704281 4.155762 2.457308 0.000000 16 H 5.393169 6.026321 5.495748 4.502592 2.216799 17 O 4.624020 6.569948 6.067978 6.340748 4.833027 18 H 7.094602 8.665092 8.176377 7.858934 5.751085 19 H 6.989208 8.290389 7.519116 6.887352 4.619348 20 H 7.002988 7.941657 7.720766 6.904655 4.637189 16 17 18 19 20 16 H 0.000000 17 O 3.170685 0.000000 18 H 3.551540 2.559393 0.000000 19 H 2.506605 3.124329 1.786277 0.000000 20 H 2.506699 3.123506 1.785704 1.771462 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] 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 -4.875693 0.332857 -0.574170 2 6 0 -3.574719 -0.321040 -0.199357 3 7 0 -2.487093 0.620025 -0.100576 4 6 0 -1.203962 0.416574 0.227490 5 6 0 -0.347036 1.579246 0.251508 6 6 0 0.962093 1.459604 0.557117 7 6 0 1.563945 0.150075 0.893284 8 6 0 0.642367 -1.007126 0.849113 9 6 0 -0.669641 -0.884624 0.541529 10 1 0 -1.325744 -1.741039 0.522307 11 1 0 1.058060 -1.980046 1.088489 12 35 0 3.010569 -0.203121 -0.467766 13 1 0 2.123526 0.187170 1.832314 14 1 0 1.608559 2.330048 0.577141 15 1 0 -0.773885 2.548922 0.016413 16 1 0 -2.742778 1.582805 -0.306501 17 8 0 -3.412410 -1.500309 0.008532 18 1 0 -5.650063 -0.431976 -0.625555 19 1 0 -5.153727 1.088786 0.169252 20 1 0 -4.789057 0.833473 -1.545364 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4503618 0.3072529 0.2906125 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 399 primitive gaussians, 198 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 813.8036388403 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -4.875693 0.332857 -0.574170 2 C 2 1.9255 1.100 -3.574719 -0.321040 -0.199357 3 N 3 1.8300 1.100 -2.487093 0.620025 -0.100576 4 C 4 1.9255 1.100 -1.203962 0.416574 0.227490 5 C 5 1.9255 1.100 -0.347036 1.579246 0.251508 6 C 6 1.9255 1.100 0.962093 1.459604 0.557117 7 C 7 1.9255 1.100 1.563945 0.150075 0.893284 8 C 8 1.9255 1.100 0.642367 -1.007126 0.849113 9 C 9 1.9255 1.100 -0.669641 -0.884624 0.541529 10 H 10 1.4430 1.100 -1.325744 -1.741039 0.522307 11 H 11 1.4430 1.100 1.058060 -1.980046 1.088489 12 Br 12 2.0945 1.100 3.010569 -0.203121 -0.467766 13 H 13 1.4430 1.100 2.123526 0.187170 1.832314 14 H 14 1.4430 1.100 1.608559 2.330048 0.577141 15 H 15 1.4430 1.100 -0.773885 2.548922 0.016413 16 H 16 1.4430 1.100 -2.742778 1.582805 -0.306501 17 O 17 1.7500 1.100 -3.412410 -1.500309 0.008532 18 H 18 1.4430 1.100 -5.650063 -0.431976 -0.625555 19 H 19 1.4430 1.100 -5.153727 1.088786 0.169252 20 H 20 1.4430 1.100 -4.789057 0.833473 -1.545364 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 6.51D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/556781/Gau-27954.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000437 0.000047 -0.000022 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9590832. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1778. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1621 408. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1769. Iteration 1 A^-1*A deviation from orthogonality is 1.32D-15 for 1390 815. Error on total polarization charges = 0.00755 SCF Done: E(RB3LYP) = -3011.77665193 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0067 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000021241 0.000048488 -0.000011101 2 6 -0.000037386 -0.000004567 0.000027318 3 7 -0.000002687 0.000020211 -0.000092117 4 6 0.000047508 -0.000022412 0.000126360 5 6 -0.000024762 0.000029186 -0.000052089 6 6 0.000049647 0.000049566 -0.000048755 7 6 0.000041235 -0.000247954 0.000165270 8 6 -0.000018401 0.000050932 -0.000042467 9 6 -0.000021046 0.000007859 -0.000000816 10 1 0.000027231 -0.000005116 0.000023769 11 1 0.000004526 -0.000031623 -0.000008043 12 35 0.000004348 0.000075877 -0.000045805 13 1 -0.000019129 0.000083846 -0.000058502 14 1 -0.000005686 -0.000013874 -0.000009160 15 1 -0.000000175 0.000002026 0.000031757 16 1 -0.000026746 -0.000000370 0.000011643 17 8 0.000033714 -0.000021474 -0.000032055 18 1 -0.000029699 0.000005525 -0.000019397 19 1 -0.000017389 -0.000034115 0.000005190 20 1 -0.000026344 0.000007988 0.000029000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247954 RMS 0.000053264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110676 RMS 0.000023784 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.36D-06 DEPred=-2.23D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-02 DXNew= 2.5227D-01 4.2414D-02 Trust test= 1.51D+00 RLast= 1.41D-02 DXMaxT set to 1.50D-01 ITU= 1 1 -1 0 1 0 Eigenvalues --- 0.00552 0.00851 0.00921 0.01589 0.01614 Eigenvalues --- 0.01682 0.01803 0.01943 0.01989 0.02190 Eigenvalues --- 0.02230 0.02419 0.03758 0.04198 0.06861 Eigenvalues --- 0.07438 0.07558 0.11657 0.12986 0.15839 Eigenvalues --- 0.15983 0.15997 0.15999 0.16015 0.16227 Eigenvalues --- 0.16263 0.16918 0.16937 0.21727 0.22276 Eigenvalues --- 0.22694 0.23253 0.24177 0.25887 0.30311 Eigenvalues --- 0.32554 0.33668 0.34000 0.34044 0.34071 Eigenvalues --- 0.34610 0.34933 0.35267 0.35317 0.35592 Eigenvalues --- 0.36663 0.38169 0.38394 0.44820 0.50189 Eigenvalues --- 0.50973 0.55885 0.66798 0.97659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.29128145D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.68263 -0.59515 -0.01550 -0.03459 -0.03739 Iteration 1 RMS(Cart)= 0.00209408 RMS(Int)= 0.00000312 Iteration 2 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84126 0.00001 0.00020 -0.00009 0.00011 2.84137 R2 2.05907 0.00003 -0.00003 0.00011 0.00009 2.05916 R3 2.07131 -0.00003 0.00014 -0.00023 -0.00009 2.07122 R4 2.07125 -0.00002 0.00020 -0.00022 -0.00002 2.07123 R5 2.72428 0.00002 -0.00085 0.00041 -0.00044 2.72384 R6 2.28355 -0.00005 0.00016 -0.00009 0.00007 2.28362 R7 2.53212 0.00011 0.00099 -0.00042 0.00057 2.53269 R8 1.92226 -0.00003 0.00004 -0.00009 -0.00005 1.92220 R9 2.72979 -0.00001 -0.00042 0.00023 -0.00020 2.72960 R10 2.72359 -0.00001 -0.00034 0.00018 -0.00016 2.72343 R11 2.55045 0.00000 0.00032 -0.00021 0.00011 2.55056 R12 2.05080 -0.00003 0.00024 -0.00027 -0.00003 2.05077 R13 2.79660 0.00005 -0.00016 0.00029 0.00013 2.79673 R14 2.04928 -0.00001 0.00015 -0.00014 0.00001 2.04929 R15 2.79678 0.00003 -0.00015 0.00021 0.00006 2.79684 R16 3.81234 -0.00009 -0.00178 0.00039 -0.00140 3.81095 R17 2.06688 0.00002 0.00052 -0.00027 0.00025 2.06714 R18 2.55706 -0.00002 0.00043 -0.00036 0.00006 2.55712 R19 2.04987 -0.00001 0.00014 -0.00012 0.00002 2.04989 R20 2.03905 -0.00003 0.00019 -0.00022 -0.00004 2.03902 A1 1.89803 0.00003 -0.00115 0.00100 -0.00015 1.89788 A2 1.92874 0.00002 0.00093 -0.00045 0.00049 1.92922 A3 1.92958 -0.00004 0.00062 -0.00081 -0.00019 1.92939 A4 1.91326 -0.00001 -0.00013 0.00015 0.00002 1.91328 A5 1.91239 -0.00000 -0.00038 0.00020 -0.00018 1.91221 A6 1.88182 0.00001 0.00011 -0.00010 0.00001 1.88184 A7 1.96707 0.00000 0.00095 -0.00056 0.00038 1.96746 A8 2.19387 -0.00001 -0.00088 0.00043 -0.00045 2.19341 A9 2.12224 0.00001 -0.00006 0.00013 0.00007 2.12231 A10 2.26545 0.00003 -0.00031 0.00034 0.00002 2.26547 A11 1.99801 -0.00002 0.00064 -0.00052 0.00012 1.99814 A12 2.01970 -0.00001 -0.00034 0.00019 -0.00015 2.01955 A13 2.03748 -0.00001 -0.00024 0.00012 -0.00012 2.03736 A14 2.14771 0.00001 -0.00007 0.00005 -0.00002 2.14769 A15 2.09799 0.00001 0.00032 -0.00017 0.00015 2.09813 A16 2.10345 0.00001 -0.00013 0.00010 -0.00003 2.10343 A17 2.07400 0.00002 0.00024 0.00002 0.00026 2.07426 A18 2.10572 -0.00003 -0.00012 -0.00012 -0.00023 2.10549 A19 2.12275 -0.00001 0.00006 -0.00004 0.00002 2.12277 A20 2.10745 0.00000 -0.00010 0.00006 -0.00004 2.10741 A21 2.05289 0.00000 0.00004 -0.00002 0.00002 2.05291 A22 2.01736 -0.00002 -0.00012 -0.00004 -0.00016 2.01719 A23 1.86846 0.00001 0.00068 0.00002 0.00070 1.86916 A24 1.95312 -0.00001 -0.00091 -0.00002 -0.00093 1.95219 A25 1.86449 0.00003 0.00096 -0.00005 0.00091 1.86540 A26 1.95058 -0.00002 -0.00082 -0.00015 -0.00097 1.94961 A27 1.79086 0.00003 0.00051 0.00029 0.00081 1.79166 A28 2.14095 0.00002 0.00014 -0.00002 0.00012 2.14107 A29 2.04438 0.00000 -0.00000 0.00003 0.00003 2.04441 A30 2.09778 -0.00002 -0.00013 -0.00002 -0.00015 2.09763 A31 2.08372 0.00000 -0.00027 0.00016 -0.00011 2.08361 A32 2.07974 0.00001 -0.00025 0.00028 0.00003 2.07977 A33 2.11972 -0.00001 0.00052 -0.00044 0.00008 2.11980 D1 -3.13665 0.00000 0.00188 0.00053 0.00241 -3.13423 D2 0.00217 0.00000 0.00229 0.00051 0.00280 0.00496 D3 -1.03579 0.00002 0.00156 0.00108 0.00264 -1.03315 D4 2.10303 0.00002 0.00197 0.00106 0.00302 2.10605 D5 1.04623 0.00001 0.00269 0.00015 0.00284 1.04907 D6 -2.09814 0.00001 0.00310 0.00013 0.00322 -2.09491 D7 3.12084 -0.00000 -0.00007 -0.00008 -0.00015 3.12070 D8 -0.01248 0.00000 0.00086 -0.00036 0.00050 -0.01198 D9 -0.01810 -0.00000 -0.00045 -0.00005 -0.00051 -0.01861 D10 3.13176 0.00000 0.00048 -0.00034 0.00014 3.13190 D11 -3.13113 0.00002 0.00078 0.00032 0.00110 -3.13003 D12 0.01471 0.00000 0.00125 -0.00037 0.00088 0.01559 D13 0.00211 0.00001 -0.00016 0.00061 0.00044 0.00255 D14 -3.13524 0.00000 0.00031 -0.00009 0.00022 -3.13501 D15 -3.12842 -0.00001 -0.00044 -0.00041 -0.00086 -3.12927 D16 0.00968 -0.00001 -0.00048 -0.00035 -0.00084 0.00884 D17 0.00906 0.00000 -0.00091 0.00026 -0.00064 0.00842 D18 -3.13603 0.00001 -0.00094 0.00032 -0.00062 -3.13666 D19 3.12900 0.00001 0.00038 0.00038 0.00076 3.12976 D20 -0.00864 0.00000 0.00047 0.00030 0.00077 -0.00787 D21 -0.00820 -0.00000 0.00088 -0.00034 0.00053 -0.00767 D22 3.13734 -0.00001 0.00096 -0.00043 0.00054 3.13788 D23 -0.01360 0.00001 -0.00014 -0.00009 -0.00024 -0.01384 D24 -3.14060 0.00001 -0.00037 0.00021 -0.00016 -3.14076 D25 3.13155 0.00000 -0.00010 -0.00015 -0.00026 3.13129 D26 0.00456 0.00000 -0.00033 0.00015 -0.00018 0.00438 D27 0.01639 -0.00002 0.00113 0.00000 0.00114 0.01753 D28 2.09083 0.00001 0.00276 -0.00007 0.00269 2.09352 D29 -2.24313 0.00004 0.00329 0.00028 0.00357 -2.23956 D30 -3.13936 -0.00002 0.00135 -0.00029 0.00106 -3.13830 D31 -1.06492 0.00002 0.00297 -0.00036 0.00262 -1.06230 D32 0.88430 0.00005 0.00351 -0.00001 0.00350 0.88780 D33 -0.01580 0.00001 -0.00117 -0.00009 -0.00126 -0.01706 D34 3.13860 0.00001 -0.00127 0.00015 -0.00112 3.13748 D35 -2.09243 -0.00001 -0.00264 -0.00005 -0.00269 -2.09512 D36 1.06197 -0.00001 -0.00274 0.00019 -0.00255 1.05942 D37 2.24496 -0.00004 -0.00337 -0.00030 -0.00367 2.24128 D38 -0.88383 -0.00005 -0.00348 -0.00006 -0.00353 -0.88736 D39 0.01216 -0.00000 0.00020 0.00026 0.00046 0.01261 D40 -3.13348 -0.00000 0.00010 0.00034 0.00045 -3.13303 D41 3.14056 -0.00000 0.00030 0.00001 0.00031 3.14088 D42 -0.00507 0.00000 0.00021 0.00009 0.00031 -0.00477 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.008437 0.001800 NO RMS Displacement 0.002094 0.001200 NO Predicted change in Energy=-6.433717D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010231 0.021692 0.004894 2 6 0 0.005941 -0.008027 1.508181 3 7 0 1.333826 -0.019178 2.068731 4 6 0 1.723783 -0.023029 3.350984 5 6 0 3.147069 -0.019884 3.597264 6 6 0 3.624231 -0.037731 4.859675 7 6 0 2.719833 -0.043560 6.031142 8 6 0 1.272678 -0.051984 5.721080 9 6 0 0.796842 -0.034842 4.454447 10 1 0 -0.262808 -0.033528 4.251013 11 1 0 0.586697 -0.060353 6.561349 12 35 0 3.105965 -1.728512 7.069786 13 1 0 2.975623 0.743095 6.746908 14 1 0 4.692037 -0.034665 5.048844 15 1 0 3.825015 -0.006241 2.749968 16 1 0 2.082249 -0.016691 1.379873 17 8 0 -0.977744 -0.019498 2.210007 18 1 0 -1.020628 0.036316 -0.347915 19 1 0 0.537005 0.910643 -0.360599 20 1 0 0.522775 -0.860374 -0.395824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503588 0.000000 3 N 2.452142 1.441395 0.000000 4 C 3.759599 2.519351 1.340244 0.000000 5 C 4.769340 3.772412 2.371553 1.444440 0.000000 6 C 6.052556 4.932081 3.610494 2.426534 1.349698 7 C 6.607713 5.274812 4.197893 2.859332 2.471204 8 C 5.854399 4.399439 3.653008 2.412817 2.832837 9 C 4.518902 3.050693 2.445453 1.441177 2.501711 10 H 4.255247 2.756084 2.704034 2.180987 3.472007 11 H 6.582261 5.086701 4.554505 3.405995 3.917007 12 Br 7.909456 6.595579 5.574303 4.318401 3.870337 13 H 7.400590 6.068562 5.016164 3.699506 3.245271 14 H 6.882145 5.873372 4.489866 3.419561 2.119959 15 H 4.699871 4.015889 2.582687 2.185561 1.085223 16 H 2.487027 2.080287 1.017186 2.003451 2.459812 17 O 2.416674 1.208439 2.315883 2.932591 4.351846 18 H 1.089660 2.121534 3.374421 4.606210 5.739103 19 H 1.096042 2.149029 2.720503 4.006999 4.831460 20 H 1.096045 2.149151 2.727534 4.022702 4.851607 6 7 8 9 10 6 C 0.000000 7 C 1.479967 0.000000 8 C 2.504401 1.480023 0.000000 9 C 2.856283 2.486752 1.353171 0.000000 10 H 3.934407 3.473486 2.125830 1.079001 0.000000 11 H 3.481784 2.198106 1.084755 2.117510 2.461714 12 Br 2.830535 2.016667 2.826782 3.878217 4.708193 13 H 2.142902 1.093881 2.141143 3.256939 4.161738 14 H 1.084437 2.203310 3.484855 3.940286 5.018667 15 H 2.119475 3.462502 3.917145 3.475040 4.354787 16 H 3.806202 4.694841 4.416189 3.332508 3.707158 17 O 5.310297 5.317304 4.170502 2.861276 2.162646 18 H 6.978482 7.395255 6.488432 5.135265 4.661471 19 H 6.138538 6.821261 6.201184 4.913871 4.774738 20 H 6.157600 6.841062 6.215493 4.927651 4.784757 11 12 13 14 15 11 H 0.000000 12 Br 3.063980 0.000000 13 H 2.527237 2.496013 0.000000 14 H 4.375174 3.077166 2.536614 0.000000 15 H 5.001626 4.705750 4.154336 2.457106 0.000000 16 H 5.393170 6.029381 5.493674 4.502517 2.216867 17 O 4.624211 6.573802 6.065816 6.340792 4.833035 18 H 7.094419 8.669815 8.173498 7.859046 5.751430 19 H 6.989898 8.293089 7.516089 6.886217 4.618151 20 H 7.003312 7.947444 7.720504 6.907166 4.640079 16 17 18 19 20 16 H 0.000000 17 O 3.170597 0.000000 18 H 3.551889 2.558890 0.000000 19 H 2.505389 3.125322 1.786289 0.000000 20 H 2.509355 3.122336 1.785621 1.771424 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] 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 -4.877718 0.333595 -0.571636 2 6 0 -3.576237 -0.320470 -0.198644 3 7 0 -2.488339 0.620005 -0.100639 4 6 0 -1.204646 0.415938 0.226076 5 6 0 -0.347811 1.578531 0.250976 6 6 0 0.961436 1.458609 0.556220 7 6 0 1.563348 0.148769 0.891367 8 6 0 0.641862 -1.008464 0.845084 9 6 0 -0.670267 -0.885652 0.537993 10 1 0 -1.326327 -1.742048 0.517613 11 1 0 1.057649 -1.981811 1.082595 12 35 0 3.012859 -0.202270 -0.466070 13 1 0 2.119973 0.185281 1.832330 14 1 0 1.607904 2.329047 0.576756 15 1 0 -0.774486 2.548517 0.016916 16 1 0 -2.743893 1.583059 -0.305303 17 8 0 -3.414110 -1.500005 0.008087 18 1 0 -5.652571 -0.431012 -0.619977 19 1 0 -5.153956 1.091158 0.170725 20 1 0 -4.792900 0.832112 -1.544057 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4555149 0.3069947 0.2903278 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 399 primitive gaussians, 198 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 813.7250396942 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -4.877718 0.333595 -0.571636 2 C 2 1.9255 1.100 -3.576237 -0.320470 -0.198644 3 N 3 1.8300 1.100 -2.488339 0.620005 -0.100639 4 C 4 1.9255 1.100 -1.204646 0.415938 0.226076 5 C 5 1.9255 1.100 -0.347811 1.578531 0.250976 6 C 6 1.9255 1.100 0.961436 1.458609 0.556220 7 C 7 1.9255 1.100 1.563348 0.148769 0.891367 8 C 8 1.9255 1.100 0.641862 -1.008464 0.845084 9 C 9 1.9255 1.100 -0.670267 -0.885652 0.537993 10 H 10 1.4430 1.100 -1.326327 -1.742048 0.517613 11 H 11 1.4430 1.100 1.057649 -1.981811 1.082595 12 Br 12 2.0945 1.100 3.012859 -0.202270 -0.466070 13 H 13 1.4430 1.100 2.119973 0.185281 1.832330 14 H 14 1.4430 1.100 1.607904 2.329047 0.576756 15 H 15 1.4430 1.100 -0.774486 2.548517 0.016916 16 H 16 1.4430 1.100 -2.743893 1.583059 -0.305303 17 O 17 1.7500 1.100 -3.414110 -1.500005 0.008087 18 H 18 1.4430 1.100 -5.652571 -0.431012 -0.619977 19 H 19 1.4430 1.100 -5.153956 1.091158 0.170725 20 H 20 1.4430 1.100 -4.792900 0.832112 -1.544057 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 6.51D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/556781/Gau-27954.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000374 0.000047 -0.000019 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9569388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1769. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 871 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1769. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 1782 1781. Error on total polarization charges = 0.00756 SCF Done: E(RB3LYP) = -3011.77665282 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0067 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000004469 0.000047873 -0.000006353 2 6 -0.000140899 -0.000032176 -0.000015796 3 7 0.000116239 0.000018253 0.000141029 4 6 -0.000037521 0.000021579 -0.000160539 5 6 0.000039696 0.000005536 0.000032989 6 6 0.000023687 0.000007074 -0.000088288 7 6 0.000037329 -0.000066183 0.000096795 8 6 -0.000070275 0.000003149 -0.000054656 9 6 0.000016025 -0.000004738 0.000043547 10 1 0.000010074 -0.000004563 0.000022793 11 1 0.000014283 -0.000014202 -0.000004972 12 35 0.000010972 0.000016477 -0.000011582 13 1 -0.000010768 0.000018462 -0.000034488 14 1 -0.000009922 0.000005148 -0.000005496 15 1 -0.000014301 0.000007019 0.000008228 16 1 -0.000011980 -0.000000275 -0.000006038 17 8 0.000042942 -0.000011247 0.000006461 18 1 -0.000002163 0.000003695 -0.000006357 19 1 -0.000008512 -0.000019803 0.000012998 20 1 -0.000009376 -0.000001076 0.000029724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160539 RMS 0.000046333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138161 RMS 0.000023353 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -8.90D-07 DEPred=-6.43D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.21D-02 DXMaxT set to 1.50D-01 ITU= 0 1 1 -1 0 1 0 Eigenvalues --- 0.00394 0.00852 0.00922 0.01590 0.01623 Eigenvalues --- 0.01693 0.01792 0.01943 0.02021 0.02188 Eigenvalues --- 0.02233 0.02423 0.03760 0.04043 0.06873 Eigenvalues --- 0.07433 0.07530 0.11642 0.12868 0.15886 Eigenvalues --- 0.15986 0.15998 0.15999 0.16047 0.16203 Eigenvalues --- 0.16309 0.16873 0.16944 0.21797 0.22286 Eigenvalues --- 0.23258 0.23796 0.24563 0.26032 0.30592 Eigenvalues --- 0.32531 0.33719 0.34001 0.34056 0.34132 Eigenvalues --- 0.34559 0.34929 0.35267 0.35318 0.35529 Eigenvalues --- 0.36093 0.38388 0.38671 0.44848 0.50816 Eigenvalues --- 0.51500 0.55340 0.72200 0.97936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-3.51871137D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40964 -0.25332 -0.18641 0.01253 0.00925 RFO-DIIS coefs: 0.00832 Iteration 1 RMS(Cart)= 0.00103643 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84137 -0.00002 -0.00001 -0.00000 -0.00001 2.84136 R2 2.05916 -0.00000 0.00005 -0.00004 0.00001 2.05917 R3 2.07122 -0.00002 -0.00002 -0.00004 -0.00007 2.07115 R4 2.07123 -0.00001 0.00001 -0.00001 -0.00001 2.07122 R5 2.72384 0.00007 -0.00020 0.00026 0.00006 2.72390 R6 2.28362 -0.00004 -0.00000 -0.00001 -0.00002 2.28360 R7 2.53269 -0.00014 0.00037 -0.00039 -0.00001 2.53268 R8 1.92220 -0.00000 -0.00002 0.00001 -0.00001 1.92219 R9 2.72960 0.00002 -0.00019 0.00014 -0.00005 2.72955 R10 2.72343 0.00002 -0.00014 0.00012 -0.00001 2.72342 R11 2.55056 -0.00004 0.00008 -0.00009 -0.00001 2.55055 R12 2.05077 -0.00002 0.00003 -0.00006 -0.00003 2.05074 R13 2.79673 0.00005 0.00008 0.00008 0.00016 2.79689 R14 2.04929 -0.00001 0.00003 -0.00004 -0.00002 2.04927 R15 2.79684 0.00004 0.00002 0.00008 0.00010 2.79694 R16 3.81095 -0.00002 -0.00084 0.00022 -0.00062 3.81033 R17 2.06714 -0.00001 0.00018 -0.00011 0.00008 2.06721 R18 2.55712 -0.00006 0.00008 -0.00012 -0.00004 2.55708 R19 2.04989 -0.00001 0.00003 -0.00004 -0.00001 2.04988 R20 2.03902 -0.00001 0.00001 -0.00004 -0.00003 2.03899 A1 1.89788 0.00003 -0.00031 0.00040 0.00009 1.89796 A2 1.92922 0.00000 0.00037 -0.00017 0.00020 1.92942 A3 1.92939 -0.00005 0.00000 -0.00032 -0.00031 1.92908 A4 1.91328 -0.00000 -0.00000 0.00007 0.00007 1.91334 A5 1.91221 0.00001 -0.00012 0.00007 -0.00005 1.91216 A6 1.88184 0.00001 0.00006 -0.00004 0.00002 1.88185 A7 1.96746 -0.00006 0.00019 -0.00026 -0.00008 1.96738 A8 2.19341 0.00006 -0.00026 0.00030 0.00005 2.19346 A9 2.12231 -0.00000 0.00007 -0.00004 0.00003 2.12234 A10 2.26547 -0.00002 -0.00009 0.00006 -0.00003 2.26544 A11 1.99814 0.00000 0.00021 -0.00016 0.00005 1.99818 A12 2.01955 0.00002 -0.00012 0.00010 -0.00001 2.01954 A13 2.03736 0.00002 -0.00014 0.00015 0.00000 2.03736 A14 2.14769 -0.00002 -0.00002 0.00000 -0.00002 2.14767 A15 2.09813 -0.00001 0.00016 -0.00015 0.00001 2.09815 A16 2.10343 0.00000 -0.00005 0.00006 0.00000 2.10343 A17 2.07426 -0.00000 0.00018 -0.00013 0.00005 2.07432 A18 2.10549 0.00000 -0.00012 0.00007 -0.00006 2.10544 A19 2.12277 0.00000 0.00002 0.00002 0.00004 2.12281 A20 2.10741 0.00000 -0.00006 0.00005 -0.00001 2.10740 A21 2.05291 -0.00001 0.00004 -0.00007 -0.00003 2.05288 A22 2.01719 -0.00001 -0.00011 -0.00001 -0.00013 2.01707 A23 1.86916 0.00001 0.00037 -0.00002 0.00035 1.86951 A24 1.95219 -0.00000 -0.00054 0.00011 -0.00043 1.95176 A25 1.86540 0.00001 0.00051 -0.00009 0.00043 1.86583 A26 1.94961 -0.00001 -0.00055 0.00008 -0.00048 1.94913 A27 1.79166 0.00001 0.00053 -0.00010 0.00043 1.79209 A28 2.14107 -0.00000 0.00008 -0.00004 0.00005 2.14112 A29 2.04441 -0.00000 0.00003 -0.00004 -0.00001 2.04440 A30 2.09763 0.00000 -0.00012 0.00008 -0.00004 2.09759 A31 2.08361 0.00002 -0.00011 0.00013 0.00001 2.08363 A32 2.07977 0.00001 0.00000 0.00006 0.00006 2.07983 A33 2.11980 -0.00002 0.00011 -0.00019 -0.00008 2.11972 D1 -3.13423 0.00000 0.00138 0.00031 0.00169 -3.13254 D2 0.00496 -0.00000 0.00148 0.00031 0.00180 0.00676 D3 -1.03315 0.00002 0.00140 0.00054 0.00194 -1.03120 D4 2.10605 0.00002 0.00151 0.00054 0.00205 2.10810 D5 1.04907 0.00001 0.00171 0.00018 0.00189 1.05096 D6 -2.09491 0.00000 0.00182 0.00017 0.00200 -2.09292 D7 3.12070 -0.00000 -0.00002 -0.00003 -0.00005 3.12065 D8 -0.01198 -0.00001 0.00034 -0.00035 -0.00001 -0.01199 D9 -0.01861 0.00000 -0.00012 -0.00003 -0.00015 -0.01876 D10 3.13190 0.00000 0.00024 -0.00035 -0.00011 3.13179 D11 -3.13003 -0.00000 0.00055 -0.00044 0.00011 -3.12992 D12 0.01559 0.00000 0.00054 -0.00014 0.00039 0.01598 D13 0.00255 0.00000 0.00019 -0.00012 0.00007 0.00263 D14 -3.13501 0.00000 0.00018 0.00018 0.00036 -3.13466 D15 -3.12927 0.00000 -0.00047 0.00027 -0.00020 -3.12947 D16 0.00884 0.00000 -0.00039 0.00026 -0.00013 0.00871 D17 0.00842 -0.00000 -0.00046 -0.00002 -0.00048 0.00794 D18 -3.13666 0.00000 -0.00038 -0.00003 -0.00040 -3.13706 D19 3.12976 -0.00000 0.00042 -0.00031 0.00011 3.12987 D20 -0.00787 -0.00000 0.00034 -0.00027 0.00007 -0.00781 D21 -0.00767 0.00000 0.00041 -0.00000 0.00041 -0.00726 D22 3.13788 -0.00000 0.00032 0.00004 0.00036 3.13824 D23 -0.01384 0.00000 -0.00007 -0.00004 -0.00011 -0.01395 D24 -3.14076 0.00001 0.00004 0.00010 0.00014 -3.14062 D25 3.13129 0.00000 -0.00016 -0.00003 -0.00018 3.13111 D26 0.00438 0.00000 -0.00005 0.00011 0.00006 0.00444 D27 0.01753 -0.00000 0.00061 0.00010 0.00071 0.01824 D28 2.09352 0.00001 0.00145 -0.00003 0.00142 2.09494 D29 -2.23956 0.00002 0.00202 -0.00010 0.00191 -2.23764 D30 -3.13830 -0.00001 0.00051 -0.00004 0.00047 -3.13783 D31 -1.06230 0.00000 0.00135 -0.00017 0.00119 -1.06112 D32 0.88780 0.00002 0.00191 -0.00024 0.00168 0.88948 D33 -0.01706 0.00000 -0.00067 -0.00011 -0.00078 -0.01784 D34 3.13748 0.00001 -0.00051 -0.00004 -0.00056 3.13693 D35 -2.09512 -0.00001 -0.00144 -0.00002 -0.00146 -2.09658 D36 1.05942 -0.00001 -0.00128 0.00005 -0.00123 1.05819 D37 2.24128 -0.00002 -0.00207 0.00010 -0.00196 2.23932 D38 -0.88736 -0.00002 -0.00191 0.00017 -0.00174 -0.88910 D39 0.01261 -0.00000 0.00018 0.00007 0.00025 0.01286 D40 -3.13303 0.00000 0.00026 0.00003 0.00029 -3.13273 D41 3.14088 -0.00000 0.00002 -0.00000 0.00002 3.14089 D42 -0.00477 -0.00000 0.00010 -0.00004 0.00006 -0.00471 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.004500 0.001800 NO RMS Displacement 0.001036 0.001200 YES Predicted change in Energy=-1.742478D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010223 0.022181 0.004894 2 6 0 0.005873 -0.007820 1.508172 3 7 0 1.333809 -0.019181 2.068680 4 6 0 1.723772 -0.023256 3.350924 5 6 0 3.147033 -0.020142 3.597195 6 6 0 3.624199 -0.037975 4.859599 7 6 0 2.719804 -0.043622 6.031175 8 6 0 1.272625 -0.052824 5.720988 9 6 0 0.796825 -0.035617 4.454368 10 1 0 -0.262821 -0.034612 4.250991 11 1 0 0.586593 -0.061617 6.561205 12 35 0 3.107105 -1.726768 7.071672 13 1 0 2.974890 0.744432 6.745714 14 1 0 4.691998 -0.034805 5.048753 15 1 0 3.825012 -0.006464 2.749946 16 1 0 2.082232 -0.016631 1.379833 17 8 0 -0.977799 -0.019450 2.209998 18 1 0 -1.020582 0.038698 -0.348006 19 1 0 0.538739 0.910045 -0.360619 20 1 0 0.521088 -0.860923 -0.395673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503584 0.000000 3 N 2.452102 1.441427 0.000000 4 C 3.759552 2.519354 1.340237 0.000000 5 C 4.769276 3.772407 2.371527 1.444415 0.000000 6 C 6.052487 4.932064 3.610466 2.426508 1.349692 7 C 6.607739 5.274870 4.197969 2.859413 2.471302 8 C 5.854316 4.399375 3.652975 2.412802 2.832838 9 C 4.518838 3.050646 2.445430 1.441170 2.501693 10 H 4.255246 2.756079 2.704061 2.181009 3.471997 11 H 6.582131 5.086578 4.554439 3.405959 3.917006 12 Br 7.911311 6.597344 5.575872 4.319668 3.871195 13 H 7.399294 6.067355 5.015067 3.698546 3.244593 14 H 6.882062 5.873347 4.489822 3.419521 2.119941 15 H 4.699867 4.015946 2.582707 2.185559 1.085207 16 H 2.487003 2.080340 1.017180 2.003431 2.459778 17 O 2.416693 1.208431 2.315924 2.932612 4.351846 18 H 1.089665 2.121597 3.374446 4.606235 5.739085 19 H 1.096008 2.149140 2.719760 4.006358 4.830397 20 H 1.096042 2.148920 2.728018 4.023074 4.852370 6 7 8 9 10 6 C 0.000000 7 C 1.480051 0.000000 8 C 2.504419 1.480077 0.000000 9 C 2.856268 2.486812 1.353148 0.000000 10 H 3.934379 3.473498 2.125750 1.078986 0.000000 11 H 3.481821 2.198146 1.084750 2.117460 2.461569 12 Br 2.830667 2.016338 2.826969 3.879133 4.709143 13 H 2.142707 1.093922 2.140885 3.256181 4.160929 14 H 1.084427 2.203356 3.484872 3.940262 5.018630 15 H 2.119423 3.462561 3.917132 3.475029 4.354803 16 H 3.806165 4.694913 4.416152 3.332476 3.707175 17 O 5.310284 5.317353 4.170440 2.861249 2.162655 18 H 6.978469 7.395351 6.488441 5.135298 4.661583 19 H 6.137547 6.820671 6.200939 4.913754 4.775126 20 H 6.158281 6.841543 6.215414 4.927480 4.784223 11 12 13 14 15 11 H 0.000000 12 Br 3.063705 0.000000 13 H 2.527395 2.496109 0.000000 14 H 4.375224 3.076820 2.536799 0.000000 15 H 5.001610 4.706607 4.153639 2.457027 0.000000 16 H 5.393105 6.030917 5.492608 4.502464 2.216889 17 O 4.624079 6.575504 6.064651 6.340769 4.833085 18 H 7.094384 8.672156 8.172070 7.859006 5.751446 19 H 6.989855 8.293867 7.514135 6.885027 4.616838 20 H 7.002952 7.949743 7.719956 6.908019 4.641221 16 17 18 19 20 16 H 0.000000 17 O 3.170643 0.000000 18 H 3.551893 2.559023 0.000000 19 H 2.504051 3.126008 1.786306 0.000000 20 H 2.510463 3.121580 1.785591 1.771403 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] 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 -4.878493 0.333919 -0.570579 2 6 0 -3.576930 -0.320407 -0.198348 3 7 0 -2.488934 0.620022 -0.100515 4 6 0 -1.205132 0.415776 0.225632 5 6 0 -0.348252 1.578301 0.250661 6 6 0 0.961050 1.458237 0.555589 7 6 0 1.563034 0.148252 0.890410 8 6 0 0.641542 -1.009010 0.843200 9 6 0 -0.670638 -0.886010 0.536504 10 1 0 -1.326620 -1.742437 0.515729 11 1 0 1.057365 -1.982532 1.079903 12 35 0 3.013948 -0.201929 -0.465259 13 1 0 2.118179 0.184561 1.832301 14 1 0 1.607521 2.328655 0.576341 15 1 0 -0.774888 2.548391 0.017036 16 1 0 -2.744496 1.583155 -0.304767 17 8 0 -3.414767 -1.500024 0.007837 18 1 0 -5.653870 -0.430273 -0.617181 19 1 0 -5.153515 1.092671 0.170968 20 1 0 -4.794268 0.831013 -1.543776 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4577424 0.3068803 0.2901976 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 399 primitive gaussians, 198 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 813.6873074379 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -4.878493 0.333919 -0.570579 2 C 2 1.9255 1.100 -3.576930 -0.320407 -0.198348 3 N 3 1.8300 1.100 -2.488934 0.620022 -0.100515 4 C 4 1.9255 1.100 -1.205132 0.415776 0.225632 5 C 5 1.9255 1.100 -0.348252 1.578301 0.250661 6 C 6 1.9255 1.100 0.961050 1.458237 0.555589 7 C 7 1.9255 1.100 1.563034 0.148252 0.890410 8 C 8 1.9255 1.100 0.641542 -1.009010 0.843200 9 C 9 1.9255 1.100 -0.670638 -0.886010 0.536504 10 H 10 1.4430 1.100 -1.326620 -1.742437 0.515729 11 H 11 1.4430 1.100 1.057365 -1.982532 1.079903 12 Br 12 2.0945 1.100 3.013948 -0.201929 -0.465259 13 H 13 1.4430 1.100 2.118179 0.184561 1.832301 14 H 14 1.4430 1.100 1.607521 2.328655 0.576341 15 H 15 1.4430 1.100 -0.774888 2.548391 0.017036 16 H 16 1.4430 1.100 -2.744496 1.583155 -0.304767 17 O 17 1.7500 1.100 -3.414767 -1.500024 0.007837 18 H 18 1.4430 1.100 -5.653870 -0.430273 -0.617181 19 H 19 1.4430 1.100 -5.153515 1.092671 0.170968 20 H 20 1.4430 1.100 -4.794268 0.831013 -1.543776 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 6.51D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/556781/Gau-27954.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000138 0.000026 -0.000011 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9580107. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1760. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1775 1514. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1760. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1775 1514. Error on total polarization charges = 0.00756 SCF Done: E(RB3LYP) = -3011.77665309 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0067 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000007609 0.000032455 0.000001139 2 6 -0.000125295 -0.000019903 -0.000024474 3 7 0.000097681 0.000019377 0.000148909 4 6 -0.000050079 -0.000013470 -0.000172848 5 6 0.000048687 0.000010381 0.000054047 6 6 0.000003911 0.000004938 -0.000059611 7 6 0.000022812 -0.000002900 0.000028507 8 6 -0.000048058 -0.000004255 -0.000034288 9 6 0.000020162 0.000003612 0.000045509 10 1 0.000001439 -0.000005306 0.000012660 11 1 0.000013573 -0.000012432 -0.000000218 12 35 0.000014457 -0.000003508 -0.000000048 13 1 0.000000182 -0.000005119 -0.000013452 14 1 -0.000002574 0.000004605 -0.000004007 15 1 -0.000011494 0.000009283 -0.000004468 16 1 -0.000008440 0.000003652 -0.000012362 17 8 0.000042458 -0.000010611 0.000009745 18 1 -0.000000006 0.000000901 -0.000000623 19 1 -0.000006125 -0.000007187 0.000009772 20 1 -0.000005681 -0.000004511 0.000016110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172848 RMS 0.000041388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129774 RMS 0.000019481 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.69D-07 DEPred=-1.74D-07 R= 1.55D+00 Trust test= 1.55D+00 RLast= 6.82D-03 DXMaxT set to 1.50D-01 ITU= 0 0 1 1 -1 0 1 0 Eigenvalues --- 0.00300 0.00885 0.00932 0.01590 0.01624 Eigenvalues --- 0.01687 0.01808 0.01943 0.02061 0.02187 Eigenvalues --- 0.02235 0.02441 0.03762 0.04130 0.06866 Eigenvalues --- 0.07401 0.07455 0.11635 0.13023 0.15884 Eigenvalues --- 0.15994 0.15999 0.16004 0.16038 0.16115 Eigenvalues --- 0.16307 0.16392 0.16948 0.21485 0.22212 Eigenvalues --- 0.22717 0.23275 0.24392 0.25795 0.30111 Eigenvalues --- 0.32574 0.33839 0.34006 0.34056 0.34206 Eigenvalues --- 0.34551 0.35081 0.35282 0.35315 0.35476 Eigenvalues --- 0.36187 0.38365 0.38974 0.44893 0.50041 Eigenvalues --- 0.51310 0.54907 0.67424 0.97533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-1.92145227D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.76603 -0.60327 -0.31013 0.15333 -0.00596 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00077790 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84136 -0.00001 0.00002 -0.00006 -0.00005 2.84131 R2 2.05917 -0.00001 0.00002 -0.00003 -0.00002 2.05915 R3 2.07115 -0.00001 -0.00009 0.00004 -0.00005 2.07111 R4 2.07122 0.00000 -0.00004 0.00005 0.00002 2.07124 R5 2.72390 0.00006 0.00008 0.00025 0.00033 2.72423 R6 2.28360 -0.00003 -0.00001 -0.00007 -0.00008 2.28353 R7 2.53268 -0.00013 -0.00009 -0.00016 -0.00024 2.53244 R8 1.92219 0.00000 -0.00002 0.00003 0.00001 1.92220 R9 2.72955 0.00003 0.00003 0.00004 0.00007 2.72961 R10 2.72342 0.00002 0.00003 0.00004 0.00007 2.72349 R11 2.55055 -0.00003 -0.00004 -0.00002 -0.00007 2.55048 R12 2.05074 -0.00001 -0.00007 0.00005 -0.00002 2.05073 R13 2.79689 0.00002 0.00015 -0.00002 0.00013 2.79702 R14 2.04927 -0.00001 -0.00004 0.00002 -0.00002 2.04926 R15 2.79694 0.00002 0.00011 0.00000 0.00011 2.79705 R16 3.81033 0.00000 -0.00039 0.00008 -0.00031 3.81002 R17 2.06721 -0.00001 0.00001 0.00001 0.00002 2.06723 R18 2.55708 -0.00004 -0.00009 0.00001 -0.00008 2.55700 R19 2.04988 -0.00001 -0.00003 0.00002 -0.00001 2.04987 R20 2.03899 -0.00000 -0.00006 0.00005 -0.00001 2.03898 A1 1.89796 0.00002 0.00028 -0.00010 0.00018 1.89814 A2 1.92942 -0.00000 0.00005 0.00007 0.00012 1.92954 A3 1.92908 -0.00003 -0.00037 0.00001 -0.00037 1.92871 A4 1.91334 0.00000 0.00007 0.00002 0.00009 1.91343 A5 1.91216 0.00000 -0.00001 -0.00003 -0.00004 1.91213 A6 1.88185 0.00001 -0.00002 0.00004 0.00002 1.88187 A7 1.96738 -0.00003 -0.00011 -0.00009 -0.00020 1.96718 A8 2.19346 0.00005 0.00009 0.00017 0.00026 2.19373 A9 2.12234 -0.00002 0.00002 -0.00008 -0.00006 2.12228 A10 2.26544 -0.00002 0.00006 -0.00011 -0.00005 2.26539 A11 1.99818 -0.00000 -0.00009 0.00006 -0.00003 1.99815 A12 2.01954 0.00002 0.00003 0.00005 0.00008 2.01961 A13 2.03736 0.00003 0.00005 0.00005 0.00010 2.03746 A14 2.14767 -0.00001 -0.00000 -0.00000 -0.00001 2.14766 A15 2.09815 -0.00002 -0.00005 -0.00004 -0.00009 2.09805 A16 2.10343 0.00000 0.00003 0.00001 0.00004 2.10347 A17 2.07432 -0.00001 0.00002 -0.00008 -0.00005 2.07426 A18 2.10544 0.00001 -0.00005 0.00007 0.00001 2.10545 A19 2.12281 0.00000 0.00002 0.00003 0.00005 2.12286 A20 2.10740 0.00000 0.00002 -0.00001 0.00001 2.10742 A21 2.05288 -0.00001 -0.00004 -0.00002 -0.00006 2.05281 A22 2.01707 -0.00000 -0.00009 -0.00001 -0.00010 2.01696 A23 1.86951 0.00001 0.00027 -0.00003 0.00023 1.86974 A24 1.95176 -0.00000 -0.00031 0.00006 -0.00025 1.95151 A25 1.86583 0.00000 0.00030 -0.00005 0.00026 1.86608 A26 1.94913 -0.00000 -0.00036 0.00009 -0.00027 1.94886 A27 1.79209 -0.00000 0.00031 -0.00008 0.00023 1.79232 A28 2.14112 -0.00000 0.00003 -0.00000 0.00002 2.14114 A29 2.04440 -0.00000 -0.00001 -0.00002 -0.00003 2.04437 A30 2.09759 0.00000 -0.00002 0.00002 0.00001 2.09760 A31 2.08363 0.00001 0.00005 0.00002 0.00008 2.08370 A32 2.07983 0.00000 0.00008 -0.00003 0.00005 2.07989 A33 2.11972 -0.00002 -0.00014 0.00001 -0.00013 2.11959 D1 -3.13254 0.00000 0.00127 0.00038 0.00165 -3.13090 D2 0.00676 -0.00000 0.00145 0.00027 0.00172 0.00848 D3 -1.03120 0.00001 0.00157 0.00037 0.00194 -1.02927 D4 2.10810 0.00001 0.00175 0.00027 0.00202 2.11012 D5 1.05096 0.00000 0.00133 0.00047 0.00180 1.05277 D6 -2.09292 0.00000 0.00151 0.00037 0.00188 -2.09104 D7 3.12065 -0.00000 -0.00004 0.00003 -0.00001 3.12064 D8 -0.01199 -0.00000 -0.00005 -0.00008 -0.00013 -0.01212 D9 -0.01876 0.00000 -0.00021 0.00013 -0.00008 -0.01884 D10 3.13179 -0.00000 -0.00022 0.00002 -0.00020 3.13158 D11 -3.12992 -0.00000 0.00013 -0.00009 0.00004 -3.12988 D12 0.01598 -0.00000 0.00023 -0.00032 -0.00009 0.01589 D13 0.00263 0.00000 0.00014 0.00002 0.00016 0.00279 D14 -3.13466 -0.00000 0.00024 -0.00021 0.00003 -3.13463 D15 -3.12947 -0.00000 -0.00019 -0.00004 -0.00023 -3.12970 D16 0.00871 -0.00000 -0.00016 -0.00007 -0.00023 0.00848 D17 0.00794 0.00000 -0.00028 0.00018 -0.00010 0.00784 D18 -3.13706 0.00000 -0.00025 0.00015 -0.00010 -3.13716 D19 3.12987 0.00000 0.00012 0.00007 0.00019 3.13006 D20 -0.00781 0.00000 0.00012 0.00009 0.00020 -0.00760 D21 -0.00726 -0.00000 0.00021 -0.00016 0.00005 -0.00721 D22 3.13824 -0.00000 0.00021 -0.00015 0.00006 3.13830 D23 -0.01395 -0.00000 -0.00012 -0.00004 -0.00016 -0.01411 D24 -3.14062 0.00000 0.00007 -0.00007 -0.00000 -3.14062 D25 3.13111 -0.00000 -0.00014 -0.00001 -0.00016 3.13095 D26 0.00444 0.00000 0.00004 -0.00004 0.00000 0.00444 D27 0.01824 -0.00000 0.00053 -0.00011 0.00042 0.01866 D28 2.09494 0.00000 0.00106 -0.00020 0.00085 2.09580 D29 -2.23764 0.00000 0.00142 -0.00029 0.00114 -2.23651 D30 -3.13783 -0.00000 0.00035 -0.00008 0.00027 -3.13756 D31 -1.06112 0.00000 0.00088 -0.00017 0.00070 -1.06042 D32 0.88948 0.00000 0.00124 -0.00026 0.00098 0.89046 D33 -0.01784 0.00000 -0.00060 0.00013 -0.00047 -0.01832 D34 3.13693 0.00000 -0.00044 0.00011 -0.00033 3.13659 D35 -2.09658 -0.00001 -0.00111 0.00022 -0.00089 -2.09747 D36 1.05819 -0.00000 -0.00095 0.00020 -0.00075 1.05744 D37 2.23932 -0.00000 -0.00147 0.00029 -0.00117 2.23814 D38 -0.88910 -0.00000 -0.00131 0.00028 -0.00103 -0.89013 D39 0.01286 0.00000 0.00024 0.00000 0.00025 0.01311 D40 -3.13273 0.00000 0.00025 -0.00001 0.00024 -3.13250 D41 3.14089 -0.00000 0.00008 0.00002 0.00010 3.14099 D42 -0.00471 0.00000 0.00008 0.00001 0.00009 -0.00461 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003855 0.001800 NO RMS Displacement 0.000778 0.001200 YES Predicted change in Energy=-9.466251D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010195 0.022537 0.004955 2 6 0 0.005670 -0.007820 1.508200 3 7 0 1.333816 -0.019181 2.068658 4 6 0 1.723785 -0.023510 3.350765 5 6 0 3.147064 -0.020258 3.597137 6 6 0 3.624185 -0.038065 4.859522 7 6 0 2.719774 -0.043626 6.031175 8 6 0 1.272565 -0.053340 5.720863 9 6 0 0.796843 -0.036107 4.454260 10 1 0 -0.262812 -0.035266 4.250968 11 1 0 0.586502 -0.062405 6.561043 12 35 0 3.107796 -1.725692 7.072834 13 1 0 2.974407 0.745252 6.744979 14 1 0 4.691967 -0.034792 5.048717 15 1 0 3.825047 -0.006497 2.749904 16 1 0 2.082164 -0.016510 1.379723 17 8 0 -0.977866 -0.019794 2.210140 18 1 0 -1.020482 0.040738 -0.348209 19 1 0 0.540338 0.909460 -0.360411 20 1 0 0.519659 -0.861477 -0.395415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503558 0.000000 3 N 2.452057 1.441601 0.000000 4 C 3.759382 2.519367 1.340108 0.000000 5 C 4.769230 3.772555 2.371522 1.444449 0.000000 6 C 6.052389 4.932131 3.610410 2.426536 1.349657 7 C 6.607686 5.274935 4.197977 2.859545 2.471368 8 C 5.854138 4.399276 3.652878 2.412852 2.832852 9 C 4.518691 3.050578 2.445347 1.441209 2.501690 10 H 4.255173 2.756014 2.704063 2.181072 3.472028 11 H 6.581917 5.086410 4.554324 3.405997 3.917013 12 Br 7.912417 6.598441 5.576823 4.320498 3.871758 13 H 7.398431 6.066660 5.014366 3.698072 3.244183 14 H 6.881992 5.873446 4.489785 3.419543 2.119910 15 H 4.699860 4.016151 2.582729 2.185549 1.085198 16 H 2.486879 2.080483 1.017185 2.003370 2.459869 17 O 2.416794 1.208390 2.316007 2.932568 4.351874 18 H 1.089656 2.121697 3.374545 4.606249 5.739157 19 H 1.095982 2.149181 2.718889 4.005472 4.829243 20 H 1.096052 2.148642 2.728364 4.023179 4.852977 6 7 8 9 10 6 C 0.000000 7 C 1.480122 0.000000 8 C 2.504447 1.480136 0.000000 9 C 2.856239 2.486841 1.353104 0.000000 10 H 3.934347 3.473475 2.125630 1.078980 0.000000 11 H 3.481851 2.198173 1.084743 2.117421 2.461406 12 Br 2.830812 2.016175 2.827129 3.879707 4.709720 13 H 2.142602 1.093930 2.140754 3.255718 4.160395 14 H 1.084419 2.203371 3.484886 3.940225 5.018590 15 H 2.119393 3.462621 3.917136 3.475014 4.354838 16 H 3.806217 4.695028 4.416141 3.332449 3.707198 17 O 5.310219 5.317275 4.170221 2.861107 2.162527 18 H 6.978509 7.395483 6.488493 5.135395 4.661788 19 H 6.136417 6.819874 6.200406 4.913344 4.775183 20 H 6.158770 6.841815 6.215208 4.927211 4.783697 11 12 13 14 15 11 H 0.000000 12 Br 3.063556 0.000000 13 H 2.527495 2.496167 0.000000 14 H 4.375241 3.076653 2.536885 0.000000 15 H 5.001608 4.707207 4.153232 2.457009 0.000000 16 H 5.393069 6.031976 5.492026 4.502546 2.217011 17 O 4.623789 6.576360 6.063870 6.340722 4.833166 18 H 7.094420 8.673801 8.171217 7.859045 5.751494 19 H 6.989505 8.293913 7.512537 6.883771 4.615447 20 H 7.002520 7.951104 7.719623 6.908700 4.642156 16 17 18 19 20 16 H 0.000000 17 O 3.170708 0.000000 18 H 3.551822 2.559419 0.000000 19 H 2.502542 3.126689 1.786333 0.000000 20 H 2.511276 3.120885 1.785568 1.771403 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] 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 -4.878946 0.334057 -0.569818 2 6 0 -3.577378 -0.320532 -0.198171 3 7 0 -2.489284 0.620062 -0.100455 4 6 0 -1.205499 0.415778 0.225205 5 6 0 -0.348512 1.578264 0.250347 6 6 0 0.960789 1.458108 0.555093 7 6 0 1.562818 0.148044 0.889838 8 6 0 0.641275 -1.009231 0.842161 9 6 0 -0.670902 -0.886100 0.535695 10 1 0 -1.326811 -1.742573 0.514824 11 1 0 1.057115 -1.982835 1.078464 12 35 0 3.014607 -0.201791 -0.464742 13 1 0 2.117080 0.184305 1.832262 14 1 0 1.607298 2.328485 0.575919 15 1 0 -0.775152 2.548393 0.016935 16 1 0 -2.744981 1.583206 -0.304509 17 8 0 -3.414987 -1.500147 0.007604 18 1 0 -5.654903 -0.429630 -0.614809 19 1 0 -5.152757 1.094014 0.170904 20 1 0 -4.795110 0.829748 -1.543774 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4589886 0.3068156 0.2901206 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 399 primitive gaussians, 198 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 813.6625067853 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -4.878946 0.334057 -0.569818 2 C 2 1.9255 1.100 -3.577378 -0.320532 -0.198171 3 N 3 1.8300 1.100 -2.489284 0.620062 -0.100455 4 C 4 1.9255 1.100 -1.205499 0.415778 0.225205 5 C 5 1.9255 1.100 -0.348512 1.578264 0.250347 6 C 6 1.9255 1.100 0.960789 1.458108 0.555093 7 C 7 1.9255 1.100 1.562818 0.148044 0.889838 8 C 8 1.9255 1.100 0.641275 -1.009231 0.842161 9 C 9 1.9255 1.100 -0.670902 -0.886100 0.535695 10 H 10 1.4430 1.100 -1.326811 -1.742573 0.514824 11 H 11 1.4430 1.100 1.057115 -1.982835 1.078464 12 Br 12 2.0945 1.100 3.014607 -0.201791 -0.464742 13 H 13 1.4430 1.100 2.117080 0.184305 1.832262 14 H 14 1.4430 1.100 1.607298 2.328485 0.575919 15 H 15 1.4430 1.100 -0.775152 2.548393 0.016935 16 H 16 1.4430 1.100 -2.744981 1.583206 -0.304509 17 O 17 1.7500 1.100 -3.414987 -1.500147 0.007604 18 H 18 1.4430 1.100 -5.654903 -0.429630 -0.614809 19 H 19 1.4430 1.100 -5.152757 1.094014 0.170904 20 H 20 1.4430 1.100 -4.795110 0.829748 -1.543774 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 6.51D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/556781/Gau-27954.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000041 0.000016 -0.000008 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9580107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1787 1569. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1759. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1787 1569. Error on total polarization charges = 0.00756 SCF Done: E(RB3LYP) = -3011.77665323 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0067 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000011348 0.000013340 0.000007514 2 6 -0.000038202 -0.000003969 -0.000010795 3 7 0.000024753 0.000005543 0.000053464 4 6 -0.000025209 0.000004191 -0.000063217 5 6 0.000024866 0.000001579 0.000025843 6 6 -0.000005501 0.000002515 -0.000009048 7 6 0.000004006 0.000017879 -0.000026501 8 6 -0.000000821 -0.000008637 -0.000002895 9 6 0.000008724 -0.000003920 0.000023382 10 1 0.000000582 -0.000008080 0.000002748 11 1 0.000008942 -0.000007778 0.000002742 12 35 0.000015964 -0.000009027 0.000001738 13 1 0.000008241 -0.000012686 0.000003643 14 1 0.000004733 0.000006767 -0.000006094 15 1 -0.000004688 0.000009552 -0.000009355 16 1 -0.000005679 0.000005128 -0.000007308 17 8 0.000013451 -0.000011440 0.000003858 18 1 -0.000007325 -0.000001034 0.000004824 19 1 -0.000008280 0.000001035 0.000003635 20 1 -0.000007208 -0.000000959 0.000001822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063217 RMS 0.000015831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034595 RMS 0.000006201 Search for a local minimum. Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.35D-07 DEPred=-9.47D-08 R= 1.43D+00 Trust test= 1.43D+00 RLast= 5.45D-03 DXMaxT set to 1.50D-01 ITU= 0 0 0 1 1 -1 0 1 0 Eigenvalues --- 0.00270 0.00873 0.00937 0.01590 0.01627 Eigenvalues --- 0.01678 0.01814 0.01944 0.02096 0.02192 Eigenvalues --- 0.02255 0.02438 0.03760 0.04247 0.06970 Eigenvalues --- 0.07351 0.07490 0.11637 0.13044 0.15089 Eigenvalues --- 0.15935 0.15997 0.16001 0.16026 0.16140 Eigenvalues --- 0.16291 0.16374 0.16952 0.19820 0.21953 Eigenvalues --- 0.22339 0.23290 0.24283 0.26148 0.29618 Eigenvalues --- 0.32699 0.33891 0.34002 0.34056 0.34107 Eigenvalues --- 0.34715 0.35018 0.35275 0.35316 0.35571 Eigenvalues --- 0.36778 0.38044 0.38531 0.44912 0.48871 Eigenvalues --- 0.51105 0.55181 0.64377 0.97426 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.79606198D-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: 1.54840 -0.78517 0.23677 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019491 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84131 -0.00000 -0.00003 -0.00000 -0.00003 2.84129 R2 2.05915 -0.00000 -0.00001 0.00001 -0.00000 2.05915 R3 2.07111 -0.00000 -0.00001 -0.00000 -0.00001 2.07109 R4 2.07124 0.00000 0.00001 -0.00000 0.00001 2.07125 R5 2.72423 0.00002 0.00017 -0.00002 0.00015 2.72438 R6 2.28353 -0.00001 -0.00004 -0.00000 -0.00004 2.28349 R7 2.53244 -0.00003 -0.00013 0.00002 -0.00011 2.53233 R8 1.92220 0.00000 0.00001 0.00000 0.00001 1.92221 R9 2.72961 0.00002 0.00005 0.00003 0.00007 2.72969 R10 2.72349 0.00001 0.00004 0.00001 0.00005 2.72354 R11 2.55048 -0.00001 -0.00003 -0.00000 -0.00003 2.55045 R12 2.05073 0.00000 -0.00000 0.00000 0.00000 2.05073 R13 2.79702 -0.00001 0.00004 -0.00004 -0.00001 2.79702 R14 2.04926 0.00000 -0.00000 0.00001 0.00000 2.04926 R15 2.79705 -0.00000 0.00004 -0.00003 0.00001 2.79706 R16 3.81002 0.00001 -0.00002 0.00008 0.00006 3.81008 R17 2.06723 -0.00000 -0.00001 -0.00000 -0.00001 2.06722 R18 2.55700 -0.00001 -0.00003 0.00000 -0.00003 2.55697 R19 2.04987 -0.00000 -0.00000 0.00000 -0.00000 2.04986 R20 2.03898 0.00000 -0.00000 0.00000 0.00000 2.03898 A1 1.89814 0.00000 0.00008 -0.00002 0.00005 1.89819 A2 1.92954 0.00000 0.00002 0.00002 0.00004 1.92958 A3 1.92871 -0.00001 -0.00013 0.00002 -0.00011 1.92861 A4 1.91343 0.00000 0.00003 0.00000 0.00004 1.91347 A5 1.91213 -0.00000 -0.00001 -0.00002 -0.00003 1.91210 A6 1.88187 0.00000 0.00001 -0.00001 0.00000 1.88187 A7 1.96718 0.00000 -0.00009 0.00006 -0.00004 1.96714 A8 2.19373 0.00001 0.00013 -0.00005 0.00009 2.19381 A9 2.12228 -0.00001 -0.00004 -0.00001 -0.00005 2.12223 A10 2.26539 -0.00000 -0.00002 0.00002 -0.00000 2.26539 A11 1.99815 -0.00000 -0.00003 -0.00002 -0.00005 1.99811 A12 2.01961 0.00001 0.00005 0.00000 0.00005 2.01966 A13 2.03746 0.00001 0.00005 -0.00000 0.00005 2.03751 A14 2.14766 0.00000 -0.00000 0.00002 0.00002 2.14768 A15 2.09805 -0.00001 -0.00005 -0.00001 -0.00007 2.09799 A16 2.10347 0.00000 0.00002 0.00001 0.00003 2.10350 A17 2.07426 -0.00001 -0.00004 -0.00001 -0.00006 2.07421 A18 2.10545 0.00000 0.00002 0.00001 0.00003 2.10548 A19 2.12286 0.00000 0.00002 -0.00001 0.00000 2.12286 A20 2.10742 0.00000 0.00001 -0.00000 0.00001 2.10743 A21 2.05281 -0.00000 -0.00003 0.00001 -0.00001 2.05280 A22 2.01696 0.00000 -0.00003 0.00003 0.00001 2.01697 A23 1.86974 0.00000 0.00004 -0.00002 0.00003 1.86977 A24 1.95151 -0.00000 -0.00003 0.00004 0.00001 1.95152 A25 1.86608 -0.00000 0.00004 -0.00003 0.00001 1.86609 A26 1.94886 0.00000 -0.00003 0.00005 0.00002 1.94888 A27 1.79232 -0.00001 0.00003 -0.00010 -0.00008 1.79225 A28 2.14114 -0.00000 0.00000 -0.00001 -0.00001 2.14113 A29 2.04437 -0.00000 -0.00002 0.00001 -0.00001 2.04436 A30 2.09760 0.00000 0.00001 0.00000 0.00001 2.09761 A31 2.08370 0.00000 0.00004 -0.00000 0.00004 2.08374 A32 2.07989 -0.00000 0.00001 -0.00002 -0.00001 2.07988 A33 2.11959 -0.00000 -0.00005 0.00003 -0.00003 2.11956 D1 -3.13090 0.00000 0.00050 0.00011 0.00061 -3.13029 D2 0.00848 0.00000 0.00052 0.00015 0.00067 0.00915 D3 -1.02927 0.00000 0.00060 0.00011 0.00071 -1.02855 D4 2.11012 0.00000 0.00062 0.00015 0.00077 2.11089 D5 1.05277 0.00000 0.00054 0.00013 0.00067 1.05344 D6 -2.09104 0.00000 0.00056 0.00017 0.00073 -2.09031 D7 3.12064 -0.00000 0.00001 -0.00010 -0.00009 3.12055 D8 -0.01212 -0.00000 -0.00007 -0.00016 -0.00023 -0.01235 D9 -0.01884 -0.00000 -0.00001 -0.00014 -0.00015 -0.01899 D10 3.13158 -0.00000 -0.00009 -0.00020 -0.00029 3.13130 D11 -3.12988 -0.00000 -0.00000 -0.00023 -0.00024 -3.13011 D12 0.01589 -0.00000 -0.00014 0.00001 -0.00013 0.01576 D13 0.00279 -0.00000 0.00007 -0.00017 -0.00010 0.00269 D14 -3.13463 -0.00000 -0.00007 0.00008 0.00001 -3.13462 D15 -3.12970 0.00000 -0.00008 0.00018 0.00011 -3.12959 D16 0.00848 0.00000 -0.00010 0.00020 0.00010 0.00859 D17 0.00784 0.00000 0.00006 -0.00006 0.00000 0.00785 D18 -3.13716 -0.00000 0.00004 -0.00004 -0.00000 -3.13716 D19 3.13006 -0.00000 0.00008 -0.00017 -0.00009 3.12997 D20 -0.00760 -0.00000 0.00010 -0.00018 -0.00009 -0.00769 D21 -0.00721 0.00000 -0.00007 0.00009 0.00002 -0.00719 D22 3.13830 0.00000 -0.00005 0.00008 0.00002 3.13833 D23 -0.01411 -0.00000 -0.00006 0.00004 -0.00003 -0.01413 D24 -3.14062 -0.00000 -0.00003 0.00003 -0.00000 -3.14063 D25 3.13095 -0.00000 -0.00004 0.00002 -0.00002 3.13093 D26 0.00444 -0.00000 -0.00001 0.00002 0.00000 0.00444 D27 0.01866 0.00000 0.00007 -0.00004 0.00002 0.01868 D28 2.09580 0.00000 0.00013 -0.00007 0.00006 2.09586 D29 -2.23651 -0.00000 0.00017 -0.00018 -0.00001 -2.23652 D30 -3.13756 0.00000 0.00004 -0.00004 0.00000 -3.13755 D31 -1.06042 0.00000 0.00010 -0.00007 0.00004 -1.06038 D32 0.89046 -0.00000 0.00014 -0.00018 -0.00004 0.89043 D33 -0.01832 -0.00000 -0.00007 0.00008 0.00000 -0.01831 D34 3.13659 0.00000 -0.00005 0.00007 0.00002 3.13661 D35 -2.09747 -0.00000 -0.00014 0.00010 -0.00004 -2.09752 D36 1.05744 -0.00000 -0.00012 0.00009 -0.00003 1.05741 D37 2.23814 0.00000 -0.00018 0.00021 0.00003 2.23818 D38 -0.89013 0.00000 -0.00016 0.00020 0.00005 -0.89008 D39 0.01311 -0.00000 0.00008 -0.00010 -0.00002 0.01309 D40 -3.13250 -0.00000 0.00006 -0.00009 -0.00003 -3.13253 D41 3.14099 -0.00000 0.00005 -0.00009 -0.00004 3.14096 D42 -0.00461 -0.00000 0.00004 -0.00008 -0.00004 -0.00466 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000967 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-1.360665D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5036 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,19) 1.096 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0961 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4416 -DE/DX = 0.0 ! ! R6 R(2,17) 1.2084 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3401 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0172 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4444 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4412 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3497 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0852 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4801 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0844 -DE/DX = 0.0 ! ! R15 R(7,8) 1.4801 -DE/DX = 0.0 ! ! R16 R(7,12) 2.0162 -DE/DX = 0.0 ! ! R17 R(7,13) 1.0939 -DE/DX = 0.0 ! ! R18 R(8,9) 1.3531 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0847 -DE/DX = 0.0 ! ! R20 R(9,10) 1.079 -DE/DX = 0.0 ! ! A1 A(2,1,18) 108.7554 -DE/DX = 0.0 ! ! A2 A(2,1,19) 110.5542 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.507 -DE/DX = 0.0 ! ! A4 A(18,1,19) 109.6315 -DE/DX = 0.0 ! ! A5 A(18,1,20) 109.5567 -DE/DX = 0.0 ! ! A6 A(19,1,20) 107.8233 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.7108 -DE/DX = 0.0 ! ! A8 A(1,2,17) 125.6913 -DE/DX = 0.0 ! ! A9 A(3,2,17) 121.5978 -DE/DX = 0.0 ! ! A10 A(2,3,4) 129.797 -DE/DX = 0.0 ! ! A11 A(2,3,16) 114.4858 -DE/DX = 0.0 ! ! A12 A(4,3,16) 115.7154 -DE/DX = 0.0 ! ! A13 A(3,4,5) 116.7378 -DE/DX = 0.0 ! ! A14 A(3,4,9) 123.0521 -DE/DX = 0.0 ! ! A15 A(5,4,9) 120.2097 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.5199 -DE/DX = 0.0 ! ! A17 A(4,5,15) 118.8464 -DE/DX = 0.0 ! ! A18 A(6,5,15) 120.6334 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.6309 -DE/DX = 0.0 ! ! A20 A(5,6,14) 120.7461 -DE/DX = 0.0 ! ! A21 A(7,6,14) 117.6176 -DE/DX = 0.0 ! ! A22 A(6,7,8) 115.5635 -DE/DX = 0.0 ! ! A23 A(6,7,12) 107.1285 -DE/DX = 0.0 ! ! A24 A(6,7,13) 111.8134 -DE/DX = 0.0 ! ! A25 A(8,7,12) 106.9187 -DE/DX = 0.0 ! ! A26 A(8,7,13) 111.6616 -DE/DX = 0.0 ! ! A27 A(12,7,13) 102.6925 -DE/DX = 0.0 ! ! A28 A(7,8,9) 122.6783 -DE/DX = 0.0 ! ! A29 A(7,8,11) 117.1336 -DE/DX = 0.0 ! ! A30 A(9,8,11) 120.1836 -DE/DX = 0.0 ! ! A31 A(4,9,8) 119.3874 -DE/DX = 0.0 ! ! A32 A(4,9,10) 119.1687 -DE/DX = 0.0 ! ! A33 A(8,9,10) 121.4435 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) -179.3873 -DE/DX = 0.0 ! ! D2 D(18,1,2,17) 0.486 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -58.9726 -DE/DX = 0.0 ! ! D4 D(19,1,2,17) 120.9008 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 60.319 -DE/DX = 0.0 ! ! D6 D(20,1,2,17) -119.8076 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.7996 -DE/DX = 0.0 ! ! D8 D(1,2,3,16) -0.6942 -DE/DX = 0.0 ! ! D9 D(17,2,3,4) -1.0796 -DE/DX = 0.0 ! ! D10 D(17,2,3,16) 179.4266 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -179.3288 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 0.9105 -DE/DX = 0.0 ! ! D13 D(16,3,4,5) 0.1599 -DE/DX = 0.0 ! ! D14 D(16,3,4,9) -179.6008 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -179.3187 -DE/DX = 0.0 ! ! D16 D(3,4,5,15) 0.4861 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) 0.4493 -DE/DX = 0.0 ! ! D18 D(9,4,5,15) -179.7459 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) 179.3395 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) -0.4357 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) -0.4132 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) 179.8116 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.8083 -DE/DX = 0.0 ! ! D24 D(4,5,6,14) -179.9445 -DE/DX = 0.0 ! ! D25 D(15,5,6,7) 179.3905 -DE/DX = 0.0 ! ! D26 D(15,5,6,14) 0.2542 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 1.0691 -DE/DX = 0.0 ! ! D28 D(5,6,7,12) 120.0804 -DE/DX = 0.0 ! ! D29 D(5,6,7,13) -128.1425 -DE/DX = 0.0 ! ! D30 D(14,6,7,8) -179.7687 -DE/DX = 0.0 ! ! D31 D(14,6,7,12) -60.7574 -DE/DX = 0.0 ! ! D32 D(14,6,7,13) 51.0197 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -1.0494 -DE/DX = 0.0 ! ! D34 D(6,7,8,11) 179.7135 -DE/DX = 0.0 ! ! D35 D(12,7,8,9) -120.1763 -DE/DX = 0.0 ! ! D36 D(12,7,8,11) 60.5866 -DE/DX = 0.0 ! ! D37 D(13,7,8,9) 128.2363 -DE/DX = 0.0 ! ! D38 D(13,7,8,11) -51.0008 -DE/DX = 0.0 ! ! D39 D(7,8,9,4) 0.7511 -DE/DX = 0.0 ! ! D40 D(7,8,9,10) -179.479 -DE/DX = 0.0 ! ! D41 D(11,8,9,4) 179.9657 -DE/DX = 0.0 ! ! D42 D(11,8,9,10) -0.2644 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010195 0.022537 0.004955 2 6 0 0.005670 -0.007820 1.508200 3 7 0 1.333816 -0.019181 2.068658 4 6 0 1.723785 -0.023510 3.350765 5 6 0 3.147064 -0.020258 3.597137 6 6 0 3.624185 -0.038065 4.859522 7 6 0 2.719774 -0.043626 6.031175 8 6 0 1.272565 -0.053340 5.720863 9 6 0 0.796843 -0.036107 4.454260 10 1 0 -0.262812 -0.035266 4.250968 11 1 0 0.586502 -0.062405 6.561043 12 35 0 3.107796 -1.725692 7.072834 13 1 0 2.974407 0.745252 6.744979 14 1 0 4.691967 -0.034792 5.048717 15 1 0 3.825047 -0.006497 2.749904 16 1 0 2.082164 -0.016510 1.379723 17 8 0 -0.977866 -0.019794 2.210140 18 1 0 -1.020482 0.040738 -0.348209 19 1 0 0.540338 0.909460 -0.360411 20 1 0 0.519659 -0.861477 -0.395415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503558 0.000000 3 N 2.452057 1.441601 0.000000 4 C 3.759382 2.519367 1.340108 0.000000 5 C 4.769230 3.772555 2.371522 1.444449 0.000000 6 C 6.052389 4.932131 3.610410 2.426536 1.349657 7 C 6.607686 5.274935 4.197977 2.859545 2.471368 8 C 5.854138 4.399276 3.652878 2.412852 2.832852 9 C 4.518691 3.050578 2.445347 1.441209 2.501690 10 H 4.255173 2.756014 2.704063 2.181072 3.472028 11 H 6.581917 5.086410 4.554324 3.405997 3.917013 12 Br 7.912417 6.598441 5.576823 4.320498 3.871758 13 H 7.398431 6.066660 5.014366 3.698072 3.244183 14 H 6.881992 5.873446 4.489785 3.419543 2.119910 15 H 4.699860 4.016151 2.582729 2.185549 1.085198 16 H 2.486879 2.080483 1.017185 2.003370 2.459869 17 O 2.416794 1.208390 2.316007 2.932568 4.351874 18 H 1.089656 2.121697 3.374545 4.606249 5.739157 19 H 1.095982 2.149181 2.718889 4.005472 4.829243 20 H 1.096052 2.148642 2.728364 4.023179 4.852977 6 7 8 9 10 6 C 0.000000 7 C 1.480122 0.000000 8 C 2.504447 1.480136 0.000000 9 C 2.856239 2.486841 1.353104 0.000000 10 H 3.934347 3.473475 2.125630 1.078980 0.000000 11 H 3.481851 2.198173 1.084743 2.117421 2.461406 12 Br 2.830812 2.016175 2.827129 3.879707 4.709720 13 H 2.142602 1.093930 2.140754 3.255718 4.160395 14 H 1.084419 2.203371 3.484886 3.940225 5.018590 15 H 2.119393 3.462621 3.917136 3.475014 4.354838 16 H 3.806217 4.695028 4.416141 3.332449 3.707198 17 O 5.310219 5.317275 4.170221 2.861107 2.162527 18 H 6.978509 7.395483 6.488493 5.135395 4.661788 19 H 6.136417 6.819874 6.200406 4.913344 4.775183 20 H 6.158770 6.841815 6.215208 4.927211 4.783697 11 12 13 14 15 11 H 0.000000 12 Br 3.063556 0.000000 13 H 2.527495 2.496167 0.000000 14 H 4.375241 3.076653 2.536885 0.000000 15 H 5.001608 4.707207 4.153232 2.457009 0.000000 16 H 5.393069 6.031976 5.492026 4.502546 2.217011 17 O 4.623789 6.576360 6.063870 6.340722 4.833166 18 H 7.094420 8.673801 8.171217 7.859045 5.751494 19 H 6.989505 8.293913 7.512537 6.883771 4.615447 20 H 7.002520 7.951104 7.719623 6.908700 4.642156 16 17 18 19 20 16 H 0.000000 17 O 3.170708 0.000000 18 H 3.551822 2.559419 0.000000 19 H 2.502542 3.126689 1.786333 0.000000 20 H 2.511276 3.120885 1.785568 1.771403 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] 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 -4.878946 0.334057 -0.569818 2 6 0 -3.577378 -0.320532 -0.198171 3 7 0 -2.489284 0.620062 -0.100455 4 6 0 -1.205499 0.415778 0.225205 5 6 0 -0.348512 1.578264 0.250347 6 6 0 0.960789 1.458108 0.555093 7 6 0 1.562818 0.148044 0.889838 8 6 0 0.641275 -1.009231 0.842161 9 6 0 -0.670902 -0.886100 0.535695 10 1 0 -1.326811 -1.742573 0.514824 11 1 0 1.057115 -1.982835 1.078464 12 35 0 3.014607 -0.201791 -0.464742 13 1 0 2.117080 0.184305 1.832262 14 1 0 1.607298 2.328485 0.575919 15 1 0 -0.775152 2.548393 0.016935 16 1 0 -2.744981 1.583206 -0.304509 17 8 0 -3.414987 -1.500147 0.007604 18 1 0 -5.654903 -0.429630 -0.614809 19 1 0 -5.152757 1.094014 0.170904 20 1 0 -4.795110 0.829748 -1.543774 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4589886 0.3068156 0.2901206 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.93625 -61.89810 -56.41931 -56.41482 -56.41470 Alpha occ. eigenvalues -- -19.18509 -14.44773 -10.35329 -10.33481 -10.29415 Alpha occ. eigenvalues -- -10.26677 -10.26601 -10.25066 -10.24458 -10.21394 Alpha occ. eigenvalues -- -8.60899 -6.56403 -6.54948 -6.54915 -2.67932 Alpha occ. eigenvalues -- -2.67540 -2.67513 -2.66355 -2.66354 -1.10279 Alpha occ. eigenvalues -- -1.01498 -0.91351 -0.83535 -0.81577 -0.78662 Alpha occ. eigenvalues -- -0.74393 -0.68655 -0.67530 -0.61978 -0.59494 Alpha occ. eigenvalues -- -0.55013 -0.52962 -0.49791 -0.49746 -0.48640 Alpha occ. eigenvalues -- -0.48083 -0.47257 -0.45992 -0.43573 -0.42560 Alpha occ. eigenvalues -- -0.41476 -0.39790 -0.39078 -0.33152 -0.32150 Alpha occ. eigenvalues -- -0.30964 -0.30463 -0.29843 Alpha virt. eigenvalues -- -0.15381 -0.04714 -0.04504 -0.01288 0.05556 Alpha virt. eigenvalues -- 0.06349 0.08943 0.11143 0.12683 0.13306 Alpha virt. eigenvalues -- 0.13641 0.14814 0.16120 0.16653 0.16880 Alpha virt. eigenvalues -- 0.17604 0.21562 0.23887 0.25798 0.27726 Alpha virt. eigenvalues -- 0.29350 0.30590 0.32961 0.37605 0.40574 Alpha virt. eigenvalues -- 0.41772 0.43010 0.45040 0.45770 0.46629 Alpha virt. eigenvalues -- 0.47156 0.47533 0.48578 0.48913 0.50617 Alpha virt. eigenvalues -- 0.51962 0.52593 0.53571 0.54555 0.55253 Alpha virt. eigenvalues -- 0.57000 0.57625 0.58746 0.59869 0.61483 Alpha virt. eigenvalues -- 0.63232 0.65060 0.69032 0.70258 0.73148 Alpha virt. eigenvalues -- 0.75141 0.78010 0.78663 0.78972 0.81931 Alpha virt. eigenvalues -- 0.82336 0.82815 0.83580 0.85119 0.87638 Alpha virt. eigenvalues -- 0.88346 0.89413 0.90850 0.91284 0.93658 Alpha virt. eigenvalues -- 0.94364 0.97788 0.98934 1.02812 1.04431 Alpha virt. eigenvalues -- 1.10889 1.11517 1.14308 1.20370 1.21492 Alpha virt. eigenvalues -- 1.23934 1.27333 1.30782 1.33477 1.37202 Alpha virt. eigenvalues -- 1.39806 1.40571 1.43447 1.43918 1.44716 Alpha virt. eigenvalues -- 1.48615 1.52655 1.54492 1.61335 1.64665 Alpha virt. eigenvalues -- 1.67097 1.72436 1.74336 1.76363 1.78858 Alpha virt. eigenvalues -- 1.80130 1.82435 1.86853 1.87192 1.91543 Alpha virt. eigenvalues -- 1.91758 1.93278 1.96829 1.97982 2.03909 Alpha virt. eigenvalues -- 2.05420 2.07560 2.07660 2.11552 2.16484 Alpha virt. eigenvalues -- 2.17099 2.22170 2.28469 2.29020 2.30712 Alpha virt. eigenvalues -- 2.31973 2.36963 2.39571 2.41941 2.51000 Alpha virt. eigenvalues -- 2.52615 2.54221 2.56604 2.62497 2.64081 Alpha virt. eigenvalues -- 2.69120 2.70824 2.76915 2.86091 2.93127 Alpha virt. eigenvalues -- 2.94711 3.21364 3.27288 3.95934 4.02462 Alpha virt. eigenvalues -- 4.05609 4.08008 4.15456 4.18854 4.27121 Alpha virt. eigenvalues -- 4.32806 4.45267 4.65513 8.60057 73.10383 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.273815 0.372354 -0.109282 0.004852 -0.000336 0.000001 2 C 0.372354 4.327183 0.171069 -0.020863 0.003759 -0.000107 3 N -0.109282 0.171069 7.185367 0.322583 -0.049991 0.005177 4 C 0.004852 -0.020863 0.322583 4.498130 0.429304 0.003965 5 C -0.000336 0.003759 -0.049991 0.429304 4.936604 0.590325 6 C 0.000001 -0.000107 0.005177 0.003965 0.590325 4.908414 7 C 0.000000 -0.000001 0.000144 -0.039703 -0.029686 0.345715 8 C 0.000006 0.000394 0.005180 0.007206 -0.028245 -0.029179 9 C 0.000345 -0.001558 -0.057769 0.468687 -0.058693 -0.026542 10 H 0.000434 0.000957 -0.010932 -0.031433 0.004592 -0.000421 11 H -0.000000 -0.000000 -0.000099 0.003176 0.000377 0.003704 12 Br 0.000000 0.000000 0.000003 -0.001421 0.002444 -0.045098 13 H 0.000000 -0.000000 0.000006 0.000179 0.001449 -0.031600 14 H -0.000000 0.000001 -0.000094 0.003309 -0.024671 0.364781 15 H -0.000004 0.000098 -0.006884 -0.042039 0.363768 -0.030846 16 H 0.002717 -0.014832 0.296998 -0.028991 -0.002884 0.000225 17 O -0.065667 0.601377 -0.085559 -0.005180 0.000183 -0.000000 18 H 0.363110 -0.022536 0.004512 -0.000099 0.000003 -0.000000 19 H 0.357144 -0.022473 0.001531 -0.000065 0.000005 -0.000000 20 H 0.356818 -0.022136 0.001480 -0.000061 0.000004 -0.000000 7 8 9 10 11 12 1 C 0.000000 0.000006 0.000345 0.000434 -0.000000 0.000000 2 C -0.000001 0.000394 -0.001558 0.000957 -0.000000 0.000000 3 N 0.000144 0.005180 -0.057769 -0.010932 -0.000099 0.000003 4 C -0.039703 0.007206 0.468687 -0.031433 0.003176 -0.001421 5 C -0.029686 -0.028245 -0.058693 0.004592 0.000377 0.002444 6 C 0.345715 -0.029179 -0.026542 -0.000421 0.003704 -0.045098 7 C 5.135776 0.338714 -0.025168 0.004443 -0.041211 0.235959 8 C 0.338714 4.961558 0.549794 -0.035428 0.365576 -0.044853 9 C -0.025168 0.549794 4.925361 0.351015 -0.026002 0.002492 10 H 0.004443 -0.035428 0.351015 0.463950 -0.004583 -0.000108 11 H -0.041211 0.365576 -0.026002 -0.004583 0.469623 -0.000121 12 Br 0.235959 -0.044853 0.002492 -0.000108 -0.000121 34.930607 13 H 0.360258 -0.031699 0.001326 -0.000095 -0.002144 -0.034308 14 H -0.040280 0.003627 0.000261 0.000006 -0.000090 -0.000103 15 H 0.004742 -0.000344 0.004397 -0.000056 0.000008 -0.000137 16 H 0.000001 -0.000060 0.004084 -0.000166 0.000003 -0.000001 17 O -0.000005 0.001076 -0.008635 0.023751 0.000001 0.000000 18 H -0.000000 -0.000000 -0.000001 0.000002 0.000000 -0.000000 19 H 0.000000 -0.000000 -0.000017 -0.000013 0.000000 0.000000 20 H 0.000000 -0.000000 -0.000016 -0.000013 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000000 -0.000004 0.002717 -0.065667 0.363110 2 C -0.000000 0.000001 0.000098 -0.014832 0.601377 -0.022536 3 N 0.000006 -0.000094 -0.006884 0.296998 -0.085559 0.004512 4 C 0.000179 0.003309 -0.042039 -0.028991 -0.005180 -0.000099 5 C 0.001449 -0.024671 0.363768 -0.002884 0.000183 0.000003 6 C -0.031600 0.364781 -0.030846 0.000225 -0.000000 -0.000000 7 C 0.360258 -0.040280 0.004742 0.000001 -0.000005 -0.000000 8 C -0.031699 0.003627 -0.000344 -0.000060 0.001076 -0.000000 9 C 0.001326 0.000261 0.004397 0.004084 -0.008635 -0.000001 10 H -0.000095 0.000006 -0.000056 -0.000166 0.023751 0.000002 11 H -0.002144 -0.000090 0.000008 0.000003 0.000001 0.000000 12 Br -0.034308 -0.000103 -0.000137 -0.000001 0.000000 -0.000000 13 H 0.456860 -0.002106 -0.000111 -0.000000 0.000000 -0.000000 14 H -0.002106 0.467936 -0.004889 -0.000019 -0.000000 0.000000 15 H -0.000111 -0.004889 0.484596 0.006281 0.000001 0.000000 16 H -0.000000 -0.000019 0.006281 0.321500 0.002517 -0.000113 17 O 0.000000 -0.000000 0.000001 0.002517 7.970590 0.002000 18 H -0.000000 0.000000 0.000000 -0.000113 0.002000 0.474882 19 H -0.000000 0.000000 -0.000004 0.000642 0.001015 -0.017760 20 H 0.000000 0.000000 -0.000004 0.000655 0.000973 -0.017695 19 20 1 C 0.357144 0.356818 2 C -0.022473 -0.022136 3 N 0.001531 0.001480 4 C -0.000065 -0.000061 5 C 0.000005 0.000004 6 C -0.000000 -0.000000 7 C 0.000000 0.000000 8 C -0.000000 -0.000000 9 C -0.000017 -0.000016 10 H -0.000013 -0.000013 11 H 0.000000 0.000000 12 Br 0.000000 -0.000000 13 H -0.000000 0.000000 14 H 0.000000 0.000000 15 H -0.000004 -0.000004 16 H 0.000642 0.000655 17 O 0.001015 0.000973 18 H -0.017760 -0.017695 19 H 0.480734 -0.022562 20 H -0.022562 0.480170 Mulliken charges: 1 1 C -0.556307 2 C 0.627316 3 N -0.673441 4 C 0.428463 5 C -0.138312 6 C -0.058515 7 C -0.249700 8 C -0.063322 9 C -0.103363 10 H 0.234096 11 H 0.231783 12 Br -0.045355 13 H 0.281985 14 H 0.232333 15 H 0.221426 16 H 0.411442 17 O -0.438437 18 H 0.213696 19 H 0.221823 20 H 0.222389 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.101600 2 C 0.627316 3 N -0.261998 4 C 0.428463 5 C 0.083113 6 C 0.173818 7 C 0.032285 8 C 0.168460 9 C 0.130734 12 Br -0.045355 17 O -0.438437 Electronic spatial extent (au): = 3437.3547 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5957 Y= 5.4556 Z= 1.8767 Tot= 8.0372 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3010 YY= -63.3012 ZZ= -69.9042 XY= -13.2245 XZ= 8.4620 YZ= -1.3709 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.5345 YY= -5.4657 ZZ= -12.0687 XY= -13.2245 XZ= 8.4620 YZ= -1.3709 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -56.1465 YYY= 14.5437 ZZZ= -12.4073 XYY= 27.1501 XXY= 47.1671 XXZ= -20.8285 XZZ= 27.9343 YZZ= -3.8708 YYZ= -0.7296 XYZ= 4.4672 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2582.5747 YYYY= -387.4452 ZZZZ= -191.8078 XXXY= -171.4337 XXXZ= 32.0606 YYYX= -46.1263 YYYZ= -5.3919 ZZZX= -20.9816 ZZZY= -0.1922 XXYY= -609.0597 XXZZ= -529.3868 YYZZ= -106.7491 XXYZ= 0.9916 YYXZ= -1.1935 ZZXY= -8.1617 N-N= 8.136625067853D+02 E-N=-8.765322396301D+03 KE= 2.991778880835D+03 B after Tr= -0.008213 0.076145 -0.029373 Rot= 0.999986 -0.005101 0.000204 0.001478 Ang= -0.61 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,4,B8,5,A7,6,D6,0 H,9,B9,4,A8,5,D7,0 H,8,B10,9,A9,4,D8,0 Br,7,B11,6,A10,5,D9,0 H,7,B12,6,A11,5,D10,0 H,6,B13,7,A12,8,D11,0 H,5,B14,6,A13,7,D12,0 H,3,B15,4,A14,5,D13,0 O,2,B16,3,A15,4,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=1.50355808 B2=1.44160142 B3=1.34010846 B4=1.44444924 B5=1.34965725 B6=1.48012173 B7=1.48013551 B8=1.4412089 B9=1.07897983 B10=1.08474338 B11=2.01617462 B12=1.09393025 B13=1.08441907 B14=1.08519765 B15=1.01718474 B16=1.20838961 B17=1.08965642 B18=1.09598178 B19=1.09605189 A1=112.71082766 A2=129.79703696 A3=116.73784614 A4=120.51989025 A5=121.63093026 A6=115.56352966 A7=120.20967014 A8=119.16867081 A9=120.1836185 A10=107.12846645 A11=111.8133562 A12=117.61759694 A13=120.63338819 A14=115.71539387 A15=121.59779179 A16=108.75539486 A17=110.55424432 A18=110.50702527 D1=178.79962406 D2=-179.32880272 D3=-179.31865779 D4=-0.80825481 D5=1.06908735 D6=0.44927318 D7=179.81161615 D8=179.96571296 D9=120.08037301 D10=-128.14252935 D11=-179.76869087 D12=179.39045038 D13=0.15988999 D14=-1.07959898 D15=-179.38729903 D16=-58.97257444 D17=60.31901843 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C8H9Br1N1O1(1+)\BESSELMAN\14 -Jan-2021\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom= Connectivity\\C8H9ONBr(+1) para brominated arenium acetanilide in wate r\\1,1\C,0.0101949365,0.0225369258,0.0049551808\C,0.0056699423,-0.0078 200406,1.5081999594\N,1.3338159554,-0.0191806392,2.0686584734\C,1.7237 852621,-0.0235104156,3.3507645023\C,3.1470643726,-0.0202576492,3.59713 73941\C,3.6241848317,-0.0380645285,4.8595215187\C,2.7197742547,-0.0436 262316,6.031174588\C,1.27256542,-0.0533399039,5.7208628845\C,0.7968430 94,-0.0361067004,4.4542601525\H,-0.2628120964,-0.0352659336,4.25096815 71\H,0.5865020477,-0.0624047951,6.5610432646\Br,3.107795767,-1.7256921 891,7.0728336141\H,2.9744069498,0.7452523568,6.7449785884\H,4.69196715 61,-0.0347915553,5.048716949\H,3.8250470066,-0.0064966112,2.7499041781 \H,2.0821644114,-0.0165095721,1.3797228836\O,-0.9778657247,-0.01979379 27,2.2101398885\H,-1.0204821477,0.040737516,-0.3482085136\H,0.54033785 08,0.9094597238,-0.3604110629\H,0.5196586779,-0.8614768917,-0.39541465 43\\Version=ES64L-G16RevC.01\State=1-A\HF=-3011.7766532\RMSD=8.253e-09 \RMSF=1.583e-05\Dipole=0.8914478,1.5212628,-2.6248617\Quadrupole=-8.61 44374,-10.1172708,18.7317081,1.6349503,1.4251069,-1.5328318\PG=C01 [X( C8H9Br1N1O1)]\\@ The archive entry for this job was punched. HOW IS IT THAT THE SKY FEEDS THE STARS? -- LUCRETIUS Job cpu time: 0 days 0 hours 55 minutes 51.4 seconds. Elapsed time: 0 days 0 hours 4 minutes 46.3 seconds. File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 14 05:10:56 2021. 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-13362/556781/Gau-27954.chk" --------------------------------------------------------- C8H9ONBr(+1) para brominated arenium acetanilide in water --------------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0101949365,0.0225369258,0.0049551808 C,0,0.0056699423,-0.0078200406,1.5081999594 N,0,1.3338159554,-0.0191806392,2.0686584734 C,0,1.7237852621,-0.0235104156,3.3507645023 C,0,3.1470643726,-0.0202576492,3.5971373941 C,0,3.6241848317,-0.0380645285,4.8595215187 C,0,2.7197742547,-0.0436262316,6.031174588 C,0,1.27256542,-0.0533399039,5.7208628845 C,0,0.796843094,-0.0361067004,4.4542601525 H,0,-0.2628120964,-0.0352659336,4.2509681571 H,0,0.5865020477,-0.0624047951,6.5610432646 Br,0,3.107795767,-1.7256921891,7.0728336141 H,0,2.9744069498,0.7452523568,6.7449785884 H,0,4.6919671561,-0.0347915553,5.048716949 H,0,3.8250470066,-0.0064966112,2.7499041781 H,0,2.0821644114,-0.0165095721,1.3797228836 O,0,-0.9778657247,-0.0197937927,2.2101398885 H,0,-1.0204821477,0.040737516,-0.3482085136 H,0,0.5403378508,0.9094597238,-0.3604110629 H,0,0.5196586779,-0.8614768917,-0.3954146543 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5036 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.0897 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.096 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0961 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4416 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.2084 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3401 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.0172 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4444 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.4412 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3497 calculate D2E/DX2 analytically ! ! R12 R(5,15) 1.0852 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4801 calculate D2E/DX2 analytically ! ! R14 R(6,14) 1.0844 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.4801 calculate D2E/DX2 analytically ! ! R16 R(7,12) 2.0162 calculate D2E/DX2 analytically ! ! R17 R(7,13) 1.0939 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.3531 calculate D2E/DX2 analytically ! ! R19 R(8,11) 1.0847 calculate D2E/DX2 analytically ! ! R20 R(9,10) 1.079 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 108.7554 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 110.5542 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 110.507 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 109.6315 calculate D2E/DX2 analytically ! ! A5 A(18,1,20) 109.5567 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 107.8233 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.7108 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 125.6913 calculate D2E/DX2 analytically ! ! A9 A(3,2,17) 121.5978 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 129.797 calculate D2E/DX2 analytically ! ! A11 A(2,3,16) 114.4858 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 115.7154 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 116.7378 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 123.0521 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 120.2097 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.5199 calculate D2E/DX2 analytically ! ! A17 A(4,5,15) 118.8464 calculate D2E/DX2 analytically ! ! A18 A(6,5,15) 120.6334 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 121.6309 calculate D2E/DX2 analytically ! ! A20 A(5,6,14) 120.7461 calculate D2E/DX2 analytically ! ! A21 A(7,6,14) 117.6176 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 115.5635 calculate D2E/DX2 analytically ! ! A23 A(6,7,12) 107.1285 calculate D2E/DX2 analytically ! ! A24 A(6,7,13) 111.8134 calculate D2E/DX2 analytically ! ! A25 A(8,7,12) 106.9187 calculate D2E/DX2 analytically ! ! A26 A(8,7,13) 111.6616 calculate D2E/DX2 analytically ! ! A27 A(12,7,13) 102.6925 calculate D2E/DX2 analytically ! ! A28 A(7,8,9) 122.6783 calculate D2E/DX2 analytically ! ! A29 A(7,8,11) 117.1336 calculate D2E/DX2 analytically ! ! A30 A(9,8,11) 120.1836 calculate D2E/DX2 analytically ! ! A31 A(4,9,8) 119.3874 calculate D2E/DX2 analytically ! ! A32 A(4,9,10) 119.1687 calculate D2E/DX2 analytically ! ! A33 A(8,9,10) 121.4435 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) -179.3873 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,17) 0.486 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) -58.9726 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,17) 120.9008 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) 60.319 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,17) -119.8076 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 178.7996 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,16) -0.6942 calculate D2E/DX2 analytically ! ! D9 D(17,2,3,4) -1.0796 calculate D2E/DX2 analytically ! ! D10 D(17,2,3,16) 179.4266 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -179.3288 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,9) 0.9105 calculate D2E/DX2 analytically ! ! D13 D(16,3,4,5) 0.1599 calculate D2E/DX2 analytically ! ! D14 D(16,3,4,9) -179.6008 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) -179.3187 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,15) 0.4861 calculate D2E/DX2 analytically ! ! D17 D(9,4,5,6) 0.4493 calculate D2E/DX2 analytically ! ! D18 D(9,4,5,15) -179.7459 calculate D2E/DX2 analytically ! ! D19 D(3,4,9,8) 179.3395 calculate D2E/DX2 analytically ! ! D20 D(3,4,9,10) -0.4357 calculate D2E/DX2 analytically ! ! D21 D(5,4,9,8) -0.4132 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,10) 179.8116 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) -0.8083 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,14) -179.9445 calculate D2E/DX2 analytically ! ! D25 D(15,5,6,7) 179.3905 calculate D2E/DX2 analytically ! ! D26 D(15,5,6,14) 0.2542 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 1.0691 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,12) 120.0804 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,13) -128.1425 calculate D2E/DX2 analytically ! ! D30 D(14,6,7,8) -179.7687 calculate D2E/DX2 analytically ! ! D31 D(14,6,7,12) -60.7574 calculate D2E/DX2 analytically ! ! D32 D(14,6,7,13) 51.0197 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,9) -1.0494 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,11) 179.7135 calculate D2E/DX2 analytically ! ! D35 D(12,7,8,9) -120.1763 calculate D2E/DX2 analytically ! ! D36 D(12,7,8,11) 60.5866 calculate D2E/DX2 analytically ! ! D37 D(13,7,8,9) 128.2363 calculate D2E/DX2 analytically ! ! D38 D(13,7,8,11) -51.0008 calculate D2E/DX2 analytically ! ! D39 D(7,8,9,4) 0.7511 calculate D2E/DX2 analytically ! ! D40 D(7,8,9,10) -179.479 calculate D2E/DX2 analytically ! ! D41 D(11,8,9,4) 179.9657 calculate D2E/DX2 analytically ! ! D42 D(11,8,9,10) -0.2644 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 0.010195 0.022537 0.004955 2 6 0 0.005670 -0.007820 1.508200 3 7 0 1.333816 -0.019181 2.068658 4 6 0 1.723785 -0.023510 3.350765 5 6 0 3.147064 -0.020258 3.597137 6 6 0 3.624185 -0.038065 4.859522 7 6 0 2.719774 -0.043626 6.031175 8 6 0 1.272565 -0.053340 5.720863 9 6 0 0.796843 -0.036107 4.454260 10 1 0 -0.262812 -0.035266 4.250968 11 1 0 0.586502 -0.062405 6.561043 12 35 0 3.107796 -1.725692 7.072834 13 1 0 2.974407 0.745252 6.744979 14 1 0 4.691967 -0.034792 5.048717 15 1 0 3.825047 -0.006497 2.749904 16 1 0 2.082164 -0.016510 1.379723 17 8 0 -0.977866 -0.019794 2.210140 18 1 0 -1.020482 0.040738 -0.348209 19 1 0 0.540338 0.909460 -0.360411 20 1 0 0.519659 -0.861477 -0.395415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503558 0.000000 3 N 2.452057 1.441601 0.000000 4 C 3.759382 2.519367 1.340108 0.000000 5 C 4.769230 3.772555 2.371522 1.444449 0.000000 6 C 6.052389 4.932131 3.610410 2.426536 1.349657 7 C 6.607686 5.274935 4.197977 2.859545 2.471368 8 C 5.854138 4.399276 3.652878 2.412852 2.832852 9 C 4.518691 3.050578 2.445347 1.441209 2.501690 10 H 4.255173 2.756014 2.704063 2.181072 3.472028 11 H 6.581917 5.086410 4.554324 3.405997 3.917013 12 Br 7.912417 6.598441 5.576823 4.320498 3.871758 13 H 7.398431 6.066660 5.014366 3.698072 3.244183 14 H 6.881992 5.873446 4.489785 3.419543 2.119910 15 H 4.699860 4.016151 2.582729 2.185549 1.085198 16 H 2.486879 2.080483 1.017185 2.003370 2.459869 17 O 2.416794 1.208390 2.316007 2.932568 4.351874 18 H 1.089656 2.121697 3.374545 4.606249 5.739157 19 H 1.095982 2.149181 2.718889 4.005472 4.829243 20 H 1.096052 2.148642 2.728364 4.023179 4.852977 6 7 8 9 10 6 C 0.000000 7 C 1.480122 0.000000 8 C 2.504447 1.480136 0.000000 9 C 2.856239 2.486841 1.353104 0.000000 10 H 3.934347 3.473475 2.125630 1.078980 0.000000 11 H 3.481851 2.198173 1.084743 2.117421 2.461406 12 Br 2.830812 2.016175 2.827129 3.879707 4.709720 13 H 2.142602 1.093930 2.140754 3.255718 4.160395 14 H 1.084419 2.203371 3.484886 3.940225 5.018590 15 H 2.119393 3.462621 3.917136 3.475014 4.354838 16 H 3.806217 4.695028 4.416141 3.332449 3.707198 17 O 5.310219 5.317275 4.170221 2.861107 2.162527 18 H 6.978509 7.395483 6.488493 5.135395 4.661788 19 H 6.136417 6.819874 6.200406 4.913344 4.775183 20 H 6.158770 6.841815 6.215208 4.927211 4.783697 11 12 13 14 15 11 H 0.000000 12 Br 3.063556 0.000000 13 H 2.527495 2.496167 0.000000 14 H 4.375241 3.076653 2.536885 0.000000 15 H 5.001608 4.707207 4.153232 2.457009 0.000000 16 H 5.393069 6.031976 5.492026 4.502546 2.217011 17 O 4.623789 6.576360 6.063870 6.340722 4.833166 18 H 7.094420 8.673801 8.171217 7.859045 5.751494 19 H 6.989505 8.293913 7.512537 6.883771 4.615447 20 H 7.002520 7.951104 7.719623 6.908700 4.642156 16 17 18 19 20 16 H 0.000000 17 O 3.170708 0.000000 18 H 3.551822 2.559419 0.000000 19 H 2.502542 3.126689 1.786333 0.000000 20 H 2.511276 3.120885 1.785568 1.771403 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] 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 -4.878946 0.334057 -0.569818 2 6 0 -3.577378 -0.320532 -0.198171 3 7 0 -2.489284 0.620062 -0.100455 4 6 0 -1.205499 0.415778 0.225205 5 6 0 -0.348512 1.578264 0.250347 6 6 0 0.960789 1.458108 0.555093 7 6 0 1.562818 0.148044 0.889838 8 6 0 0.641275 -1.009231 0.842161 9 6 0 -0.670902 -0.886100 0.535695 10 1 0 -1.326811 -1.742573 0.514824 11 1 0 1.057115 -1.982835 1.078464 12 35 0 3.014607 -0.201791 -0.464742 13 1 0 2.117080 0.184305 1.832262 14 1 0 1.607298 2.328485 0.575919 15 1 0 -0.775152 2.548393 0.016935 16 1 0 -2.744981 1.583206 -0.304509 17 8 0 -3.414987 -1.500147 0.007604 18 1 0 -5.654903 -0.429630 -0.614809 19 1 0 -5.152757 1.094014 0.170904 20 1 0 -4.795110 0.829748 -1.543774 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4589886 0.3068156 0.2901206 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 399 primitive gaussians, 198 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 813.6625067853 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -4.878946 0.334057 -0.569818 2 C 2 1.9255 1.100 -3.577378 -0.320532 -0.198171 3 N 3 1.8300 1.100 -2.489284 0.620062 -0.100455 4 C 4 1.9255 1.100 -1.205499 0.415778 0.225205 5 C 5 1.9255 1.100 -0.348512 1.578264 0.250347 6 C 6 1.9255 1.100 0.960789 1.458108 0.555093 7 C 7 1.9255 1.100 1.562818 0.148044 0.889838 8 C 8 1.9255 1.100 0.641275 -1.009231 0.842161 9 C 9 1.9255 1.100 -0.670902 -0.886100 0.535695 10 H 10 1.4430 1.100 -1.326811 -1.742573 0.514824 11 H 11 1.4430 1.100 1.057115 -1.982835 1.078464 12 Br 12 2.0945 1.100 3.014607 -0.201791 -0.464742 13 H 13 1.4430 1.100 2.117080 0.184305 1.832262 14 H 14 1.4430 1.100 1.607298 2.328485 0.575919 15 H 15 1.4430 1.100 -0.775152 2.548393 0.016935 16 H 16 1.4430 1.100 -2.744981 1.583206 -0.304509 17 O 17 1.7500 1.100 -3.414987 -1.500147 0.007604 18 H 18 1.4430 1.100 -5.654903 -0.429630 -0.614809 19 H 19 1.4430 1.100 -5.152757 1.094014 0.170904 20 H 20 1.4430 1.100 -4.795110 0.829748 -1.543774 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 6.51D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/556781/Gau-27954.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9580107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1766. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1787 1569. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1759. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1787 1569. Error on total polarization charges = 0.00756 SCF Done: E(RB3LYP) = -3011.77665323 A.U. after 1 cycles NFock= 1 Conv=0.44D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 198 NBasis= 198 NAE= 53 NBE= 53 NFC= 0 NFV= 0 NROrb= 198 NOA= 53 NOB= 53 NVA= 145 NVB= 145 **** Warning!!: The largest alpha MO coefficient is 0.19701194D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=206373206. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.22D-14 1.59D-09 XBig12= 3.14D+02 1.47D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.22D-14 1.59D-09 XBig12= 3.46D+01 1.14D+00. 60 vectors produced by pass 2 Test12= 1.22D-14 1.59D-09 XBig12= 6.73D-01 1.34D-01. 60 vectors produced by pass 3 Test12= 1.22D-14 1.59D-09 XBig12= 2.23D-03 5.23D-03. 60 vectors produced by pass 4 Test12= 1.22D-14 1.59D-09 XBig12= 3.54D-06 2.36D-04. 45 vectors produced by pass 5 Test12= 1.22D-14 1.59D-09 XBig12= 3.82D-09 8.66D-06. 6 vectors produced by pass 6 Test12= 1.22D-14 1.59D-09 XBig12= 2.99D-12 2.05D-07. 2 vectors produced by pass 7 Test12= 1.22D-14 1.59D-09 XBig12= 2.15D-15 5.67D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 353 with 63 vectors. Isotropic polarizability for W= 0.000000 155.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.93625 -61.89810 -56.41931 -56.41482 -56.41470 Alpha occ. eigenvalues -- -19.18509 -14.44773 -10.35329 -10.33481 -10.29415 Alpha occ. eigenvalues -- -10.26677 -10.26601 -10.25066 -10.24458 -10.21394 Alpha occ. eigenvalues -- -8.60899 -6.56403 -6.54948 -6.54915 -2.67932 Alpha occ. eigenvalues -- -2.67540 -2.67513 -2.66355 -2.66354 -1.10279 Alpha occ. eigenvalues -- -1.01498 -0.91351 -0.83535 -0.81577 -0.78662 Alpha occ. eigenvalues -- -0.74393 -0.68655 -0.67530 -0.61978 -0.59494 Alpha occ. eigenvalues -- -0.55013 -0.52962 -0.49791 -0.49746 -0.48640 Alpha occ. eigenvalues -- -0.48083 -0.47257 -0.45992 -0.43573 -0.42560 Alpha occ. eigenvalues -- -0.41476 -0.39790 -0.39078 -0.33152 -0.32150 Alpha occ. eigenvalues -- -0.30964 -0.30463 -0.29843 Alpha virt. eigenvalues -- -0.15381 -0.04714 -0.04504 -0.01288 0.05556 Alpha virt. eigenvalues -- 0.06349 0.08943 0.11143 0.12683 0.13306 Alpha virt. eigenvalues -- 0.13641 0.14814 0.16120 0.16653 0.16880 Alpha virt. eigenvalues -- 0.17604 0.21562 0.23887 0.25798 0.27726 Alpha virt. eigenvalues -- 0.29350 0.30590 0.32961 0.37605 0.40574 Alpha virt. eigenvalues -- 0.41772 0.43010 0.45040 0.45770 0.46629 Alpha virt. eigenvalues -- 0.47156 0.47533 0.48578 0.48913 0.50617 Alpha virt. eigenvalues -- 0.51962 0.52593 0.53571 0.54555 0.55253 Alpha virt. eigenvalues -- 0.57000 0.57625 0.58746 0.59869 0.61483 Alpha virt. eigenvalues -- 0.63232 0.65060 0.69032 0.70258 0.73148 Alpha virt. eigenvalues -- 0.75141 0.78010 0.78663 0.78972 0.81931 Alpha virt. eigenvalues -- 0.82336 0.82815 0.83580 0.85119 0.87638 Alpha virt. eigenvalues -- 0.88346 0.89413 0.90850 0.91284 0.93658 Alpha virt. eigenvalues -- 0.94364 0.97788 0.98934 1.02812 1.04431 Alpha virt. eigenvalues -- 1.10889 1.11517 1.14308 1.20370 1.21492 Alpha virt. eigenvalues -- 1.23934 1.27333 1.30782 1.33477 1.37202 Alpha virt. eigenvalues -- 1.39806 1.40571 1.43447 1.43918 1.44716 Alpha virt. eigenvalues -- 1.48615 1.52655 1.54492 1.61335 1.64665 Alpha virt. eigenvalues -- 1.67097 1.72436 1.74336 1.76363 1.78858 Alpha virt. eigenvalues -- 1.80130 1.82435 1.86853 1.87192 1.91543 Alpha virt. eigenvalues -- 1.91758 1.93278 1.96829 1.97982 2.03909 Alpha virt. eigenvalues -- 2.05420 2.07560 2.07660 2.11552 2.16484 Alpha virt. eigenvalues -- 2.17099 2.22170 2.28469 2.29020 2.30712 Alpha virt. eigenvalues -- 2.31973 2.36963 2.39571 2.41941 2.51000 Alpha virt. eigenvalues -- 2.52615 2.54221 2.56604 2.62497 2.64081 Alpha virt. eigenvalues -- 2.69120 2.70824 2.76915 2.86091 2.93127 Alpha virt. eigenvalues -- 2.94711 3.21364 3.27288 3.95934 4.02462 Alpha virt. eigenvalues -- 4.05609 4.08008 4.15456 4.18854 4.27121 Alpha virt. eigenvalues -- 4.32806 4.45267 4.65513 8.60057 73.10383 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.273815 0.372354 -0.109282 0.004852 -0.000336 0.000001 2 C 0.372354 4.327183 0.171069 -0.020863 0.003759 -0.000107 3 N -0.109282 0.171069 7.185368 0.322583 -0.049991 0.005177 4 C 0.004852 -0.020863 0.322583 4.498130 0.429304 0.003965 5 C -0.000336 0.003759 -0.049991 0.429304 4.936604 0.590325 6 C 0.000001 -0.000107 0.005177 0.003965 0.590325 4.908413 7 C 0.000000 -0.000001 0.000144 -0.039703 -0.029686 0.345715 8 C 0.000006 0.000394 0.005180 0.007206 -0.028245 -0.029179 9 C 0.000345 -0.001558 -0.057769 0.468687 -0.058693 -0.026542 10 H 0.000434 0.000957 -0.010932 -0.031433 0.004592 -0.000421 11 H -0.000000 -0.000000 -0.000099 0.003176 0.000377 0.003704 12 Br 0.000000 0.000000 0.000003 -0.001421 0.002444 -0.045098 13 H 0.000000 -0.000000 0.000006 0.000179 0.001449 -0.031600 14 H -0.000000 0.000001 -0.000094 0.003309 -0.024671 0.364781 15 H -0.000004 0.000098 -0.006884 -0.042039 0.363768 -0.030846 16 H 0.002717 -0.014832 0.296998 -0.028991 -0.002884 0.000225 17 O -0.065667 0.601377 -0.085559 -0.005180 0.000183 -0.000000 18 H 0.363110 -0.022536 0.004512 -0.000099 0.000003 -0.000000 19 H 0.357144 -0.022473 0.001531 -0.000065 0.000005 -0.000000 20 H 0.356818 -0.022136 0.001480 -0.000061 0.000004 -0.000000 7 8 9 10 11 12 1 C 0.000000 0.000006 0.000345 0.000434 -0.000000 0.000000 2 C -0.000001 0.000394 -0.001558 0.000957 -0.000000 0.000000 3 N 0.000144 0.005180 -0.057769 -0.010932 -0.000099 0.000003 4 C -0.039703 0.007206 0.468687 -0.031433 0.003176 -0.001421 5 C -0.029686 -0.028245 -0.058693 0.004592 0.000377 0.002444 6 C 0.345715 -0.029179 -0.026542 -0.000421 0.003704 -0.045098 7 C 5.135776 0.338714 -0.025168 0.004443 -0.041211 0.235959 8 C 0.338714 4.961556 0.549794 -0.035428 0.365576 -0.044853 9 C -0.025168 0.549794 4.925362 0.351015 -0.026002 0.002492 10 H 0.004443 -0.035428 0.351015 0.463950 -0.004583 -0.000108 11 H -0.041211 0.365576 -0.026002 -0.004583 0.469624 -0.000121 12 Br 0.235959 -0.044853 0.002492 -0.000108 -0.000121 34.930607 13 H 0.360258 -0.031699 0.001326 -0.000095 -0.002144 -0.034308 14 H -0.040280 0.003627 0.000261 0.000006 -0.000090 -0.000103 15 H 0.004742 -0.000344 0.004397 -0.000056 0.000008 -0.000137 16 H 0.000001 -0.000060 0.004084 -0.000166 0.000003 -0.000001 17 O -0.000005 0.001076 -0.008635 0.023751 0.000001 0.000000 18 H -0.000000 -0.000000 -0.000001 0.000002 0.000000 -0.000000 19 H 0.000000 -0.000000 -0.000017 -0.000013 0.000000 0.000000 20 H 0.000000 -0.000000 -0.000016 -0.000013 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000000 -0.000004 0.002717 -0.065667 0.363110 2 C -0.000000 0.000001 0.000098 -0.014832 0.601377 -0.022536 3 N 0.000006 -0.000094 -0.006884 0.296998 -0.085559 0.004512 4 C 0.000179 0.003309 -0.042039 -0.028991 -0.005180 -0.000099 5 C 0.001449 -0.024671 0.363768 -0.002884 0.000183 0.000003 6 C -0.031600 0.364781 -0.030846 0.000225 -0.000000 -0.000000 7 C 0.360258 -0.040280 0.004742 0.000001 -0.000005 -0.000000 8 C -0.031699 0.003627 -0.000344 -0.000060 0.001076 -0.000000 9 C 0.001326 0.000261 0.004397 0.004084 -0.008635 -0.000001 10 H -0.000095 0.000006 -0.000056 -0.000166 0.023751 0.000002 11 H -0.002144 -0.000090 0.000008 0.000003 0.000001 0.000000 12 Br -0.034308 -0.000103 -0.000137 -0.000001 0.000000 -0.000000 13 H 0.456860 -0.002106 -0.000111 -0.000000 0.000000 -0.000000 14 H -0.002106 0.467936 -0.004889 -0.000019 -0.000000 0.000000 15 H -0.000111 -0.004889 0.484596 0.006281 0.000001 0.000000 16 H -0.000000 -0.000019 0.006281 0.321500 0.002517 -0.000113 17 O 0.000000 -0.000000 0.000001 0.002517 7.970590 0.002000 18 H -0.000000 0.000000 0.000000 -0.000113 0.002000 0.474882 19 H -0.000000 0.000000 -0.000004 0.000642 0.001015 -0.017760 20 H 0.000000 0.000000 -0.000004 0.000655 0.000973 -0.017695 19 20 1 C 0.357144 0.356818 2 C -0.022473 -0.022136 3 N 0.001531 0.001480 4 C -0.000065 -0.000061 5 C 0.000005 0.000004 6 C -0.000000 -0.000000 7 C 0.000000 0.000000 8 C -0.000000 -0.000000 9 C -0.000017 -0.000016 10 H -0.000013 -0.000013 11 H 0.000000 0.000000 12 Br 0.000000 -0.000000 13 H -0.000000 0.000000 14 H 0.000000 0.000000 15 H -0.000004 -0.000004 16 H 0.000642 0.000655 17 O 0.001015 0.000973 18 H -0.017760 -0.017695 19 H 0.480734 -0.022562 20 H -0.022562 0.480170 Mulliken charges: 1 1 C -0.556307 2 C 0.627317 3 N -0.673441 4 C 0.428463 5 C -0.138313 6 C -0.058514 7 C -0.249701 8 C -0.063321 9 C -0.103363 10 H 0.234096 11 H 0.231782 12 Br -0.045355 13 H 0.281985 14 H 0.232333 15 H 0.221426 16 H 0.411443 17 O -0.438438 18 H 0.213696 19 H 0.221823 20 H 0.222389 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.101600 2 C 0.627317 3 N -0.261999 4 C 0.428463 5 C 0.083113 6 C 0.173819 7 C 0.032285 8 C 0.168462 9 C 0.130733 12 Br -0.045355 17 O -0.438438 APT charges: 1 1 C -0.207109 2 C 1.684444 3 N -1.555133 4 C 1.522853 5 C -0.533420 6 C 0.301926 7 C 0.151892 8 C 0.357097 9 C -0.569747 10 H 0.169286 11 H 0.090727 12 Br -0.280688 13 H 0.101790 14 H 0.094137 15 H 0.086430 16 H 0.285007 17 O -0.849530 18 H 0.035300 19 H 0.058280 20 H 0.056458 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.057072 2 C 1.684444 3 N -1.270126 4 C 1.522853 5 C -0.446990 6 C 0.396063 7 C 0.253682 8 C 0.447824 9 C -0.400460 12 Br -0.280688 17 O -0.849530 Electronic spatial extent (au): = 3437.3547 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5957 Y= 5.4556 Z= 1.8767 Tot= 8.0372 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3010 YY= -63.3012 ZZ= -69.9042 XY= -13.2245 XZ= 8.4621 YZ= -1.3709 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.5345 YY= -5.4657 ZZ= -12.0687 XY= -13.2245 XZ= 8.4621 YZ= -1.3709 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -56.1466 YYY= 14.5437 ZZZ= -12.4073 XYY= 27.1501 XXY= 47.1672 XXZ= -20.8286 XZZ= 27.9343 YZZ= -3.8708 YYZ= -0.7296 XYZ= 4.4672 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2582.5744 YYYY= -387.4452 ZZZZ= -191.8078 XXXY= -171.4337 XXXZ= 32.0607 YYYX= -46.1263 YYYZ= -5.3919 ZZZX= -20.9815 ZZZY= -0.1922 XXYY= -609.0597 XXZZ= -529.3867 YYZZ= -106.7491 XXYZ= 0.9916 YYXZ= -1.1935 ZZXY= -8.1617 N-N= 8.136625067853D+02 E-N=-8.765322400300D+03 KE= 2.991778883116D+03 Exact polarizability: 259.430 -5.885 128.529 10.302 -5.837 79.253 Approx polarizability: 298.357 -9.519 161.035 11.508 -7.430 102.050 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -14.8334 -0.0106 -0.0074 0.0070 5.6714 14.4861 Low frequencies --- 40.6857 57.5821 107.7915 Diagonal vibrational polarizability: 119.2121798 21.7557475 79.5166775 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 -- 40.0131 57.4719 107.7620 Red. masses -- 6.8941 5.1509 5.0338 Frc consts -- 0.0065 0.0100 0.0344 IR Inten -- 2.6874 8.9212 5.0189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.05 0.26 0.06 0.01 -0.30 -0.03 -0.04 -0.16 2 6 -0.11 0.02 0.09 -0.03 0.02 0.05 -0.06 -0.01 0.01 3 7 -0.08 -0.00 -0.04 0.00 -0.01 0.00 -0.12 0.04 0.27 4 6 -0.06 -0.02 -0.14 -0.00 -0.04 0.01 -0.10 0.05 0.18 5 6 -0.05 -0.03 -0.15 0.00 -0.04 0.06 -0.09 0.05 0.10 6 6 -0.05 -0.04 -0.13 -0.00 -0.06 0.08 -0.04 0.04 -0.14 7 6 -0.06 -0.04 -0.12 -0.00 -0.09 -0.01 -0.01 0.04 -0.15 8 6 -0.05 -0.05 -0.23 -0.00 -0.08 -0.10 -0.02 0.05 -0.05 9 6 -0.04 -0.04 -0.23 -0.01 -0.06 -0.07 -0.06 0.05 0.13 10 1 -0.04 -0.04 -0.28 -0.01 -0.05 -0.11 -0.07 0.05 0.22 11 1 -0.04 -0.06 -0.28 0.00 -0.10 -0.19 0.00 0.05 -0.09 12 35 0.13 0.02 0.09 0.02 0.05 -0.02 0.10 -0.04 -0.01 13 1 -0.19 -0.05 -0.04 -0.02 -0.15 0.00 -0.05 0.09 -0.12 14 1 -0.05 -0.04 -0.11 -0.00 -0.06 0.15 -0.03 0.03 -0.27 15 1 -0.04 -0.02 -0.13 0.01 -0.03 0.11 -0.12 0.05 0.16 16 1 -0.09 0.01 0.01 0.04 -0.01 -0.05 -0.15 0.04 0.31 17 8 -0.11 0.02 0.07 -0.13 0.07 0.36 -0.03 -0.02 -0.09 18 1 -0.17 0.06 0.39 0.04 0.03 -0.34 0.04 -0.09 -0.47 19 1 -0.03 0.07 0.27 -0.06 0.12 -0.46 -0.25 -0.20 -0.08 20 1 -0.27 0.01 0.23 0.27 -0.13 -0.35 0.15 0.15 -0.05 4 5 6 A A A Frequencies -- 146.7003 155.7101 213.2456 Red. masses -- 3.5022 1.2039 4.3901 Frc consts -- 0.0444 0.0172 0.1176 IR Inten -- 3.0800 0.3224 11.0344 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.17 0.01 -0.01 0.02 -0.01 0.10 0.13 -0.05 2 6 -0.05 0.01 -0.03 -0.02 0.01 -0.00 -0.01 -0.02 0.07 3 7 0.03 -0.08 -0.04 -0.01 -0.00 0.01 0.00 -0.07 0.25 4 6 0.01 -0.11 0.02 -0.01 -0.01 0.03 0.06 -0.09 -0.02 5 6 0.01 -0.12 -0.10 -0.00 -0.02 0.01 0.00 -0.04 -0.12 6 6 0.01 -0.08 -0.07 -0.00 -0.02 -0.01 0.00 0.06 -0.10 7 6 0.01 -0.05 0.01 0.00 -0.02 -0.01 0.03 0.12 0.04 8 6 0.01 -0.06 0.14 -0.01 -0.02 0.03 0.13 0.04 -0.02 9 6 -0.01 -0.08 0.19 -0.02 -0.01 0.07 0.15 -0.08 -0.19 10 1 -0.03 -0.07 0.32 -0.03 -0.00 0.11 0.22 -0.13 -0.29 11 1 0.01 -0.04 0.23 -0.01 -0.02 0.03 0.21 0.08 -0.00 12 35 0.03 0.06 -0.02 0.02 0.01 -0.01 -0.06 -0.01 0.03 13 1 0.04 0.01 -0.00 0.01 -0.02 -0.01 0.02 0.19 0.04 14 1 0.01 -0.08 -0.15 0.00 -0.02 -0.03 -0.04 0.10 -0.15 15 1 0.02 -0.14 -0.21 -0.00 -0.02 0.00 -0.05 -0.08 -0.17 16 1 0.09 -0.08 -0.11 0.02 -0.00 -0.01 -0.01 -0.04 0.37 17 8 -0.16 -0.00 -0.04 -0.02 0.00 -0.05 -0.09 -0.05 -0.06 18 1 -0.02 0.21 -0.32 -0.12 0.10 0.51 -0.03 0.26 -0.01 19 1 -0.04 -0.08 0.26 0.23 0.43 -0.34 0.17 0.29 -0.18 20 1 0.12 0.51 0.20 -0.12 -0.49 -0.28 0.25 -0.02 -0.12 7 8 9 A A A Frequencies -- 221.2482 309.5301 350.3026 Red. masses -- 5.1745 4.4820 5.0272 Frc consts -- 0.1492 0.2530 0.3635 IR Inten -- 1.2165 2.2617 0.6428 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.10 0.03 -0.21 -0.12 -0.05 -0.12 -0.03 -0.02 2 6 -0.07 -0.05 -0.07 -0.13 0.04 0.02 0.00 0.19 -0.04 3 7 0.02 -0.13 -0.19 -0.08 0.05 0.10 -0.00 0.07 -0.02 4 6 -0.01 -0.05 0.00 -0.00 0.02 -0.10 -0.04 -0.20 0.02 5 6 -0.13 0.05 0.24 0.09 -0.02 -0.11 -0.13 -0.17 0.08 6 6 -0.09 0.16 0.12 0.05 -0.01 0.17 -0.10 -0.02 -0.09 7 6 0.04 0.18 -0.01 0.07 0.01 0.21 0.01 0.07 -0.02 8 6 0.10 0.13 0.03 0.01 0.05 0.18 0.09 -0.01 0.08 9 6 0.09 0.00 -0.02 0.06 0.04 -0.10 0.08 -0.20 -0.03 10 1 0.18 -0.07 -0.08 0.08 0.02 -0.13 0.20 -0.29 -0.05 11 1 0.18 0.16 0.02 -0.08 0.05 0.33 0.19 0.06 0.18 12 35 0.05 -0.06 -0.03 0.05 -0.01 -0.05 -0.00 -0.00 0.00 13 1 0.10 0.20 -0.05 0.21 -0.03 0.12 0.02 0.20 -0.03 14 1 -0.19 0.23 0.20 0.00 0.02 0.29 -0.19 0.05 -0.21 15 1 -0.25 0.04 0.42 0.17 -0.01 -0.18 -0.24 -0.20 0.14 16 1 0.03 -0.12 -0.19 -0.09 0.06 0.16 0.16 0.13 0.06 17 8 -0.19 -0.05 0.02 -0.11 0.03 -0.05 0.19 0.23 0.02 18 1 -0.13 0.19 0.09 -0.06 -0.27 -0.06 0.04 -0.20 0.02 19 1 0.12 0.11 0.07 -0.38 -0.14 -0.09 -0.26 -0.07 -0.03 20 1 -0.05 0.11 0.03 -0.25 -0.14 -0.06 -0.26 -0.03 -0.03 10 11 12 A A A Frequencies -- 381.0378 410.7286 528.5464 Red. masses -- 4.4069 3.0516 3.0083 Frc consts -- 0.3770 0.3033 0.4951 IR Inten -- 20.0061 0.6178 16.2502 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.11 0.01 0.01 -0.01 0.01 -0.03 0.08 -0.01 2 6 0.06 -0.04 0.06 0.01 -0.03 -0.02 -0.05 -0.07 -0.09 3 7 -0.06 0.01 0.05 0.01 0.00 -0.03 -0.11 0.00 -0.05 4 6 -0.06 -0.03 -0.11 0.02 0.06 -0.01 -0.14 0.05 0.15 5 6 -0.13 -0.01 -0.07 0.00 0.06 0.19 -0.02 -0.05 0.00 6 6 -0.17 0.02 0.11 0.08 -0.08 -0.19 0.01 -0.09 -0.04 7 6 -0.15 0.01 0.07 0.00 -0.06 -0.00 0.06 0.00 0.22 8 6 -0.16 0.01 0.16 -0.08 -0.02 0.20 0.05 0.04 -0.04 9 6 -0.10 -0.03 -0.09 0.01 0.01 -0.18 0.03 0.07 -0.02 10 1 -0.11 -0.02 -0.06 -0.02 0.04 -0.28 0.17 -0.03 -0.31 11 1 -0.21 0.05 0.39 -0.20 -0.00 0.50 0.03 -0.05 -0.38 12 35 0.06 -0.01 -0.04 -0.00 0.02 0.00 0.01 -0.00 -0.01 13 1 -0.03 0.02 -0.00 0.01 0.10 -0.02 0.09 0.02 0.20 14 1 -0.21 0.05 0.26 0.20 -0.17 -0.49 0.03 -0.10 -0.38 15 1 -0.16 -0.01 -0.04 0.03 0.10 0.31 0.14 -0.06 -0.30 16 1 -0.10 0.02 0.13 -0.06 0.02 0.14 -0.09 -0.01 -0.17 17 8 0.16 -0.03 0.03 -0.05 -0.03 0.02 0.11 -0.03 0.05 18 1 0.00 0.29 -0.06 0.00 -0.00 0.03 -0.21 0.27 0.01 19 1 0.29 0.16 0.00 0.03 -0.01 0.01 0.23 0.08 0.08 20 1 0.36 0.11 0.03 -0.00 -0.01 0.00 -0.01 0.15 0.03 13 14 15 A A A Frequencies -- 558.7824 594.4791 596.9539 Red. masses -- 3.7021 6.4790 2.7208 Frc consts -- 0.6810 1.3491 0.5713 IR Inten -- 4.6141 6.5200 1.9876 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.09 0.03 0.01 0.00 0.01 0.01 -0.01 0.03 2 6 0.13 0.06 -0.09 -0.04 -0.03 0.08 -0.05 0.06 0.31 3 7 0.12 0.00 0.03 -0.02 0.02 -0.04 0.04 -0.02 -0.13 4 6 0.05 -0.01 0.19 -0.07 -0.14 0.00 -0.00 0.02 0.04 5 6 -0.01 0.04 -0.03 0.22 -0.24 0.10 -0.04 0.03 0.02 6 6 -0.02 0.10 -0.02 0.28 0.14 0.01 -0.03 -0.02 -0.03 7 6 -0.18 0.07 0.17 0.06 0.14 -0.00 -0.04 0.00 0.08 8 6 -0.08 -0.03 -0.01 -0.22 0.27 -0.07 0.02 -0.03 -0.00 9 6 -0.08 -0.09 -0.03 -0.27 -0.13 -0.04 0.02 0.01 0.01 10 1 -0.09 -0.08 -0.35 -0.10 -0.26 -0.00 0.04 0.00 -0.19 11 1 0.06 -0.03 -0.25 -0.13 0.32 -0.03 0.05 -0.06 -0.18 12 35 0.02 -0.01 -0.03 -0.00 0.01 0.00 0.01 -0.00 -0.01 13 1 -0.13 0.03 0.14 0.01 -0.16 0.04 -0.02 0.04 0.07 14 1 0.07 0.03 -0.26 0.15 0.24 -0.11 0.01 -0.05 -0.15 15 1 -0.04 -0.05 -0.34 0.12 -0.29 0.08 -0.01 0.02 -0.07 16 1 0.15 -0.02 -0.09 0.02 0.03 -0.03 0.05 -0.03 -0.19 17 8 -0.14 0.04 -0.00 0.03 -0.04 -0.02 0.01 -0.01 -0.11 18 1 0.26 -0.29 0.21 -0.05 0.07 -0.12 0.10 -0.08 -0.32 19 1 0.05 -0.18 0.10 -0.04 0.06 -0.07 -0.44 0.13 -0.29 20 1 -0.25 -0.07 0.02 0.21 -0.03 0.00 0.50 -0.20 -0.04 16 17 18 A A A Frequencies -- 663.9654 751.0282 768.7440 Red. masses -- 5.3867 1.6645 1.8252 Frc consts -- 1.3992 0.5532 0.6355 IR Inten -- 105.4085 76.9117 8.7325 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.13 0.08 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 0.15 0.09 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 3 7 -0.07 0.13 -0.03 0.01 -0.01 -0.05 0.02 -0.02 -0.09 4 6 -0.13 0.00 -0.06 0.03 -0.02 -0.12 -0.03 0.02 0.14 5 6 -0.09 -0.19 0.01 -0.02 0.01 0.06 -0.01 0.01 -0.03 6 6 -0.09 -0.18 0.00 0.01 -0.00 -0.03 -0.03 0.03 0.12 7 6 0.19 -0.01 -0.00 -0.05 0.02 0.13 0.05 -0.03 -0.13 8 6 0.03 0.15 -0.02 0.03 -0.00 -0.10 -0.01 0.01 0.03 9 6 0.00 0.12 -0.01 -0.00 0.01 0.06 0.01 -0.01 -0.06 10 1 0.11 0.04 0.06 -0.06 0.05 0.38 0.00 -0.01 -0.02 11 1 -0.11 0.08 -0.05 0.01 0.03 0.07 -0.05 0.03 0.21 12 35 -0.01 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.01 13 1 0.16 0.04 0.02 -0.15 -0.04 0.20 0.14 -0.15 -0.18 14 1 -0.28 -0.04 -0.02 0.05 -0.04 -0.23 0.03 -0.00 -0.23 15 1 0.01 -0.14 0.07 0.01 -0.01 -0.04 0.11 -0.07 -0.57 16 1 -0.11 0.13 0.00 -0.18 0.12 0.79 -0.14 0.08 0.61 17 8 -0.19 0.03 -0.04 -0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.45 -0.30 0.14 0.00 -0.00 0.01 0.01 -0.01 -0.01 19 1 0.15 -0.16 0.06 -0.01 0.00 -0.01 -0.04 0.02 -0.03 20 1 0.15 -0.16 0.06 0.01 -0.01 -0.00 0.04 -0.02 -0.01 19 20 21 A A A Frequencies -- 818.5735 825.9390 873.8914 Red. masses -- 2.2491 1.7937 1.9754 Frc consts -- 0.8879 0.7210 0.8888 IR Inten -- 43.3977 26.9768 110.1268 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.01 -0.04 0.04 -0.02 -0.01 -0.01 0.00 2 6 -0.04 -0.04 -0.01 0.03 0.02 -0.01 -0.01 -0.01 0.00 3 7 -0.06 0.17 -0.08 0.07 -0.13 -0.01 0.02 0.02 -0.05 4 6 -0.06 0.02 0.01 0.04 -0.00 0.04 -0.04 0.03 0.18 5 6 0.05 0.02 -0.05 0.00 -0.04 -0.06 0.05 -0.05 -0.09 6 6 0.05 0.06 -0.04 -0.01 -0.08 -0.05 0.01 -0.06 -0.04 7 6 -0.01 0.02 -0.02 0.02 -0.00 -0.01 -0.10 0.02 0.02 8 6 0.04 -0.11 0.09 -0.07 0.08 0.05 0.04 0.04 -0.07 9 6 0.00 -0.11 0.07 -0.04 0.09 0.03 0.06 0.00 -0.09 10 1 0.09 -0.18 -0.31 0.02 0.06 -0.40 -0.01 0.05 0.46 11 1 0.23 -0.13 -0.31 -0.06 -0.02 -0.40 -0.02 0.16 0.50 12 35 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 0.06 0.19 -0.06 0.03 0.13 -0.02 -0.23 0.02 0.10 14 1 0.01 0.09 0.33 -0.13 -0.00 0.37 -0.04 -0.03 0.42 15 1 -0.03 0.08 0.28 -0.06 0.03 0.35 -0.02 0.04 0.42 16 1 -0.18 0.25 0.42 -0.06 -0.05 0.51 0.01 0.04 0.03 17 8 -0.03 -0.03 0.00 0.02 0.02 0.01 -0.00 -0.01 -0.00 18 1 -0.09 0.09 -0.02 0.05 -0.06 0.03 -0.03 0.02 -0.02 19 1 0.17 -0.01 0.03 -0.13 0.01 -0.02 0.01 0.01 -0.01 20 1 0.17 -0.01 0.05 -0.13 0.01 -0.04 0.03 -0.00 0.01 22 23 24 A A A Frequencies -- 910.1035 935.3284 983.9186 Red. masses -- 4.0438 3.7567 3.8070 Frc consts -- 1.9734 1.9364 2.1715 IR Inten -- 29.8944 50.0378 25.6540 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.02 -0.12 0.02 -0.03 0.01 -0.02 0.00 2 6 0.00 0.08 -0.01 0.04 -0.07 0.02 -0.03 -0.00 -0.01 3 7 -0.15 -0.20 -0.03 0.19 0.17 0.01 0.03 -0.01 0.01 4 6 -0.10 -0.01 0.05 0.09 0.02 0.05 -0.00 -0.01 -0.01 5 6 -0.02 0.12 -0.08 -0.09 -0.02 -0.04 -0.02 0.28 -0.05 6 6 0.08 0.17 -0.06 -0.11 0.04 -0.05 -0.07 -0.19 0.01 7 6 0.23 -0.04 0.10 0.26 -0.00 0.08 0.10 -0.02 0.03 8 6 -0.02 -0.15 -0.03 -0.07 -0.07 -0.05 -0.02 0.21 -0.03 9 6 -0.06 -0.06 -0.05 -0.09 -0.04 -0.05 -0.08 -0.25 0.02 10 1 -0.21 0.04 0.26 -0.28 0.10 0.19 0.16 -0.45 0.11 11 1 -0.23 -0.20 0.19 -0.31 -0.15 0.06 0.18 0.30 -0.04 12 35 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 13 1 0.11 -0.08 0.17 0.13 0.08 0.16 0.06 -0.04 0.05 14 1 -0.02 0.26 0.13 -0.39 0.25 -0.09 0.15 -0.36 0.02 15 1 -0.19 0.16 0.32 -0.26 -0.05 0.14 0.20 0.41 0.06 16 1 -0.21 -0.22 -0.00 0.20 0.18 0.02 0.04 -0.01 0.01 17 8 0.02 0.10 -0.01 -0.01 -0.11 0.01 -0.00 0.02 -0.00 18 1 0.26 -0.16 0.08 -0.22 0.12 -0.07 -0.03 0.02 -0.01 19 1 -0.04 -0.04 0.01 -0.05 0.05 -0.03 0.05 -0.01 0.01 20 1 -0.02 -0.05 -0.02 -0.05 0.06 -0.01 0.05 -0.00 0.02 25 26 27 A A A Frequencies -- 1010.7777 1018.2969 1040.2222 Red. masses -- 2.0684 1.3014 1.2153 Frc consts -- 1.2451 0.7951 0.7748 IR Inten -- 185.7625 5.1765 4.4069 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.18 -0.03 0.01 -0.03 0.00 0.00 -0.00 -0.00 2 6 0.16 -0.01 0.04 -0.03 0.00 -0.00 -0.00 0.00 0.01 3 7 -0.07 0.04 -0.02 0.01 -0.02 0.00 0.00 -0.01 -0.00 4 6 -0.04 0.03 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 5 6 0.00 0.01 0.02 -0.01 0.02 0.10 0.01 -0.01 -0.03 6 6 0.02 -0.02 -0.01 0.02 -0.03 -0.09 -0.01 -0.01 0.04 7 6 -0.01 0.02 -0.01 0.02 0.02 -0.00 -0.03 0.02 0.01 8 6 0.02 -0.01 0.01 -0.02 -0.01 0.03 -0.02 0.01 0.08 9 6 -0.01 -0.06 -0.01 -0.00 -0.01 -0.05 0.02 -0.01 -0.09 10 1 0.00 -0.08 0.09 -0.12 0.07 0.29 -0.15 0.10 0.59 11 1 0.13 0.02 -0.01 0.02 -0.05 -0.21 0.14 -0.08 -0.56 12 35 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 13 1 0.00 0.10 -0.01 -0.07 0.22 0.05 0.29 0.04 -0.19 14 1 0.01 -0.02 0.14 -0.13 0.07 0.59 0.08 -0.06 -0.28 15 1 0.09 0.01 -0.14 0.17 -0.07 -0.59 -0.03 0.03 0.22 16 1 -0.25 -0.02 -0.06 0.03 -0.01 -0.00 0.00 -0.01 0.00 17 8 0.00 -0.12 0.02 0.00 0.02 -0.00 0.00 0.00 -0.00 18 1 0.38 -0.27 0.12 -0.05 0.04 -0.01 -0.00 0.00 0.01 19 1 -0.51 0.02 -0.05 0.08 -0.01 0.01 0.01 -0.01 0.01 20 1 -0.48 -0.01 -0.16 0.07 0.00 0.02 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1070.7357 1084.0691 1100.6893 Red. masses -- 1.7406 1.8640 1.1836 Frc consts -- 1.1758 1.2906 0.8449 IR Inten -- 14.0452 9.3297 2.5011 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.16 0.01 -0.01 -0.00 -0.00 -0.00 0.00 2 6 -0.04 0.03 0.18 -0.02 0.01 0.00 0.00 -0.00 -0.00 3 7 0.01 -0.00 -0.03 -0.01 -0.04 0.00 0.01 0.00 0.00 4 6 -0.00 -0.00 0.00 0.02 0.05 -0.00 -0.00 -0.01 -0.00 5 6 -0.00 0.00 0.00 0.06 -0.03 0.00 -0.02 0.01 0.02 6 6 0.00 0.00 -0.00 -0.03 -0.10 0.07 0.01 -0.00 -0.06 7 6 -0.00 -0.01 0.00 0.02 0.17 -0.01 -0.05 0.00 0.06 8 6 0.00 0.00 -0.00 0.01 -0.10 -0.06 0.01 0.00 -0.06 9 6 0.00 0.00 0.00 -0.08 -0.02 0.01 -0.01 0.00 0.02 10 1 0.02 -0.01 -0.02 -0.34 0.17 -0.17 0.02 -0.02 -0.06 11 1 -0.01 0.01 0.02 0.07 -0.01 0.26 -0.05 0.04 0.19 12 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 13 1 -0.01 -0.03 0.00 0.16 0.69 -0.12 0.80 -0.21 -0.47 14 1 0.00 0.00 -0.00 -0.04 -0.10 -0.16 -0.04 0.02 0.19 15 1 -0.01 -0.01 -0.01 0.31 0.09 0.08 -0.03 -0.01 -0.05 16 1 -0.01 0.00 0.01 -0.03 -0.05 -0.02 0.02 0.01 0.00 17 8 0.01 -0.01 -0.03 0.01 0.02 -0.00 -0.00 -0.00 0.00 18 1 -0.08 0.06 0.37 -0.02 0.02 0.01 -0.00 0.00 -0.00 19 1 0.46 -0.30 0.30 0.05 -0.01 0.01 -0.00 0.00 -0.00 20 1 -0.52 0.35 -0.00 0.02 0.01 0.01 0.00 -0.00 0.00 31 32 33 A A A Frequencies -- 1180.7461 1195.0551 1238.6563 Red. masses -- 1.8559 1.2743 1.1783 Frc consts -- 1.5245 1.0722 1.0651 IR Inten -- 731.8871 166.6943 13.1118 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.07 -0.01 0.05 0.03 0.01 -0.03 -0.02 -0.00 2 6 0.21 0.07 0.03 -0.11 -0.03 -0.02 0.06 0.01 0.01 3 7 -0.06 -0.03 -0.01 0.01 -0.00 0.00 0.01 -0.02 0.01 4 6 0.03 0.03 0.00 0.02 0.05 -0.00 -0.04 0.02 -0.01 5 6 -0.02 -0.01 -0.00 0.01 -0.02 0.01 0.05 0.00 0.01 6 6 0.02 -0.01 -0.01 -0.03 -0.02 -0.03 -0.03 0.01 -0.01 7 6 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.03 0.01 -0.01 8 6 0.03 0.01 0.02 0.01 -0.00 0.03 -0.03 -0.02 0.00 9 6 -0.03 -0.02 -0.01 -0.01 -0.02 -0.00 0.03 -0.01 0.01 10 1 -0.30 0.17 -0.09 -0.28 0.18 -0.10 0.35 -0.25 0.11 11 1 0.44 0.18 0.03 0.47 0.19 0.03 -0.28 -0.14 -0.05 12 35 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 13 1 -0.03 -0.30 0.04 -0.05 -0.46 0.05 -0.01 -0.08 -0.02 14 1 -0.07 0.05 0.01 -0.41 0.26 -0.08 -0.45 0.32 -0.14 15 1 -0.04 -0.02 0.00 0.22 0.08 0.05 0.52 0.22 0.09 16 1 -0.25 -0.09 -0.04 0.05 0.01 0.01 0.02 -0.03 0.00 17 8 -0.03 0.01 -0.01 0.02 0.00 0.00 -0.01 0.01 -0.00 18 1 -0.45 0.31 -0.14 0.21 -0.14 0.06 -0.11 0.07 -0.03 19 1 0.16 0.10 -0.08 -0.06 -0.05 0.04 0.02 0.03 -0.03 20 1 0.13 0.12 0.10 -0.04 -0.06 -0.05 0.01 0.04 0.03 34 35 36 A A A Frequencies -- 1327.0161 1379.0747 1401.9043 Red. masses -- 1.6727 1.7334 2.0664 Frc consts -- 1.7355 1.9423 2.3928 IR Inten -- 7.7875 18.6193 125.8369 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 0.01 0.00 0.00 -0.02 -0.00 -0.00 2 6 -0.03 -0.01 -0.01 -0.02 0.00 -0.01 0.01 -0.02 0.01 3 7 -0.01 -0.02 0.00 -0.05 0.01 -0.01 0.10 -0.03 0.03 4 6 0.10 0.18 -0.00 0.11 0.04 0.02 -0.11 0.09 -0.04 5 6 0.02 -0.04 0.01 -0.00 -0.01 0.00 -0.04 -0.03 -0.00 6 6 0.02 -0.02 0.02 -0.01 -0.07 -0.01 0.01 -0.02 -0.01 7 6 -0.01 -0.07 0.01 0.01 0.18 -0.02 0.05 0.15 -0.01 8 6 -0.04 0.01 -0.02 0.00 -0.00 0.02 -0.05 -0.13 0.02 9 6 -0.00 -0.06 0.01 0.06 -0.07 0.02 -0.06 0.07 -0.03 10 1 0.32 -0.30 0.12 -0.10 0.05 -0.04 0.48 -0.34 0.15 11 1 0.10 0.09 0.03 -0.57 -0.28 -0.12 0.42 0.07 0.07 12 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 0.04 0.29 -0.04 -0.08 -0.58 0.05 -0.04 -0.39 0.07 14 1 -0.26 0.19 -0.11 0.07 -0.14 0.07 0.30 -0.24 0.12 15 1 -0.47 -0.29 -0.07 -0.12 -0.07 -0.01 -0.09 -0.05 -0.01 16 1 -0.42 -0.15 -0.07 -0.31 -0.06 -0.06 0.10 -0.04 0.03 17 8 0.00 0.04 -0.00 0.00 0.01 -0.00 -0.00 0.02 -0.00 18 1 0.00 0.01 0.00 0.00 0.02 0.00 -0.01 -0.01 0.00 19 1 0.00 -0.03 0.03 -0.01 -0.03 0.03 0.02 0.00 0.00 20 1 0.02 -0.04 -0.02 0.00 -0.04 -0.02 0.03 0.01 0.00 37 38 39 A A A Frequencies -- 1421.5534 1465.4145 1485.3368 Red. masses -- 1.2551 2.3152 1.0827 Frc consts -- 1.4944 2.9293 1.4073 IR Inten -- 72.4827 97.8097 45.7452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.07 -0.04 0.01 -0.00 0.00 -0.05 -0.03 -0.01 2 6 0.04 0.01 0.01 -0.01 -0.02 -0.00 -0.01 0.01 -0.01 3 7 -0.01 -0.00 -0.00 0.06 -0.02 0.02 -0.01 -0.01 -0.00 4 6 -0.00 0.00 -0.00 -0.01 0.16 -0.03 0.00 0.04 -0.00 5 6 -0.00 -0.00 -0.00 -0.12 -0.16 -0.00 -0.01 -0.01 -0.00 6 6 0.00 0.00 -0.00 -0.05 0.14 -0.03 0.00 0.00 0.00 7 6 -0.00 -0.01 0.00 0.01 -0.08 0.01 -0.00 -0.00 -0.00 8 6 0.00 0.01 -0.00 0.02 0.06 -0.01 0.00 0.01 -0.00 9 6 0.00 -0.01 0.00 0.04 -0.10 0.02 0.01 -0.02 0.01 10 1 -0.01 0.00 -0.00 -0.16 0.04 -0.04 -0.02 0.00 -0.01 11 1 -0.02 -0.01 -0.00 -0.14 -0.01 -0.02 -0.04 -0.01 -0.01 12 35 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 1 0.00 0.01 -0.00 0.03 0.07 0.00 -0.00 -0.00 -0.00 14 1 0.01 0.00 0.00 0.50 -0.26 0.15 0.02 -0.01 0.01 15 1 0.03 0.01 0.00 0.62 0.19 0.12 -0.01 -0.01 0.00 16 1 -0.01 -0.00 -0.00 -0.16 -0.09 -0.03 0.07 0.02 0.01 17 8 -0.00 -0.00 -0.00 0.00 0.03 -0.00 0.01 -0.02 0.00 18 1 0.25 -0.32 0.10 -0.06 0.07 -0.02 0.29 -0.37 0.17 19 1 0.43 -0.19 0.42 -0.06 -0.05 0.03 0.21 0.41 -0.36 20 1 0.55 -0.28 -0.14 -0.04 -0.06 -0.03 0.14 0.54 0.29 40 41 42 A A A Frequencies -- 1494.0631 1526.6781 1591.6605 Red. masses -- 1.0421 3.1402 2.2752 Frc consts -- 1.3705 4.3123 3.3960 IR Inten -- 17.0761 951.0068 436.8246 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.05 0.01 -0.00 0.00 0.01 0.00 0.00 2 6 0.01 -0.00 -0.02 -0.03 0.04 -0.01 0.02 0.06 -0.00 3 7 0.00 0.00 0.00 -0.16 0.04 -0.04 -0.10 -0.03 -0.02 4 6 -0.00 -0.00 0.00 0.30 -0.10 0.08 0.04 0.10 -0.01 5 6 0.00 0.00 -0.00 -0.04 -0.04 -0.00 -0.15 -0.02 -0.03 6 6 -0.00 -0.00 -0.00 -0.09 0.06 -0.03 0.14 -0.04 0.04 7 6 0.00 -0.00 0.00 0.05 -0.01 0.02 0.00 0.03 -0.00 8 6 0.00 -0.00 0.00 -0.10 -0.05 -0.02 -0.13 -0.01 -0.03 9 6 -0.00 0.00 -0.00 -0.05 0.11 -0.03 0.12 -0.06 0.03 10 1 0.00 0.00 0.00 0.44 -0.26 0.14 0.00 0.04 -0.00 11 1 0.00 0.00 0.00 0.34 0.16 0.06 0.02 0.08 -0.00 12 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 0.00 0.00 -0.00 0.06 0.01 0.02 0.01 0.06 -0.01 14 1 -0.00 0.00 0.00 0.22 -0.18 0.08 -0.05 0.12 -0.03 15 1 0.00 0.00 0.00 0.47 0.19 0.08 -0.04 0.04 -0.02 16 1 -0.01 -0.01 -0.02 -0.11 0.05 -0.04 0.85 0.26 0.16 17 8 -0.00 0.00 0.00 0.01 -0.03 0.01 0.00 -0.05 0.01 18 1 -0.16 0.13 0.67 0.05 -0.04 0.02 -0.07 0.08 -0.02 19 1 -0.48 -0.22 0.01 0.03 0.02 -0.02 -0.06 -0.09 0.06 20 1 0.43 0.17 0.09 0.03 0.03 0.02 -0.03 -0.09 -0.05 43 44 45 A A A Frequencies -- 1626.9919 1695.0128 1846.6614 Red. masses -- 2.6851 5.3896 8.3316 Frc consts -- 4.1878 9.1233 16.7400 IR Inten -- 291.9156 271.7690 262.8959 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.00 -0.00 0.03 -0.05 0.01 2 6 0.01 0.05 -0.00 0.05 -0.00 0.01 -0.17 0.61 -0.13 3 7 -0.08 -0.06 -0.01 -0.07 -0.03 -0.01 0.13 -0.02 0.03 4 6 0.05 0.12 -0.01 -0.08 0.05 -0.03 -0.09 0.02 -0.02 5 6 0.10 -0.03 0.03 0.34 0.00 0.08 0.03 -0.00 0.01 6 6 -0.11 0.03 -0.03 -0.32 0.08 -0.09 -0.02 0.01 -0.01 7 6 -0.02 -0.02 -0.00 0.07 -0.01 0.03 0.00 0.00 0.00 8 6 0.22 0.03 0.05 -0.25 -0.01 -0.06 -0.02 -0.01 -0.00 9 6 -0.20 -0.01 -0.04 0.25 -0.07 0.07 0.02 -0.01 0.01 10 1 0.06 -0.24 0.04 -0.11 0.24 -0.06 0.05 -0.03 0.02 11 1 -0.20 -0.19 -0.02 0.19 0.22 0.02 0.02 0.01 0.00 12 35 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 1 -0.03 -0.11 0.01 0.09 -0.04 0.01 0.00 -0.00 0.00 14 1 0.04 -0.10 0.03 0.16 -0.33 0.09 0.02 -0.02 0.01 15 1 -0.14 -0.16 -0.01 -0.26 -0.32 -0.01 -0.01 -0.02 0.00 16 1 0.75 0.20 0.15 0.32 0.10 0.06 -0.51 -0.21 -0.08 17 8 0.00 -0.04 0.01 -0.01 0.01 -0.00 0.07 -0.39 0.07 18 1 -0.05 0.06 -0.01 -0.02 0.02 -0.01 -0.12 0.14 -0.04 19 1 -0.04 -0.06 0.04 -0.02 -0.01 0.01 0.08 -0.09 0.09 20 1 -0.02 -0.06 -0.03 -0.01 -0.01 -0.01 0.10 -0.11 -0.02 46 47 48 A A A Frequencies -- 3068.5709 3116.2299 3131.3107 Red. masses -- 1.0387 1.0842 1.1009 Frc consts -- 5.7626 6.2030 6.3599 IR Inten -- 3.3418 28.3218 0.4129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.02 0.00 0.00 0.00 0.02 -0.01 -0.09 2 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 7 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 -0.00 -0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 6 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 6 -0.00 -0.00 -0.00 -0.04 -0.00 -0.07 -0.00 0.00 -0.00 8 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 1 -0.00 0.00 -0.00 -0.01 0.02 -0.00 -0.00 -0.00 0.00 12 35 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.53 0.03 0.84 0.00 -0.00 0.00 14 1 -0.00 -0.00 -0.00 -0.02 -0.02 0.00 0.00 0.00 -0.00 15 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 16 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 18 1 0.26 0.26 0.01 -0.00 -0.00 -0.00 -0.01 -0.02 -0.02 19 1 0.16 -0.44 -0.44 -0.00 0.00 0.00 -0.18 0.51 0.48 20 1 -0.05 -0.30 0.60 0.00 0.00 -0.00 -0.05 -0.32 0.61 49 50 51 A A A Frequencies -- 3194.2312 3224.4425 3239.0826 Red. masses -- 1.1020 1.0906 1.0922 Frc consts -- 6.6247 6.6808 6.7512 IR Inten -- 4.5620 0.0923 0.4015 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 7 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 -0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.03 -0.07 0.02 0.00 -0.00 0.00 6 6 0.00 -0.00 0.00 0.01 0.02 -0.00 -0.00 -0.00 -0.00 7 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.04 -0.08 0.02 9 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 10 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.05 -0.07 -0.00 11 1 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.38 0.89 -0.21 12 35 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.02 14 1 0.00 0.00 0.00 -0.18 -0.24 -0.01 0.05 0.06 0.00 15 1 0.00 -0.00 0.00 -0.38 0.85 -0.20 -0.00 0.01 -0.00 16 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.66 0.65 0.04 0.00 0.00 -0.00 0.00 0.00 0.00 19 1 -0.07 0.17 0.18 -0.00 0.00 0.00 -0.00 0.00 0.00 20 1 0.01 0.10 -0.22 0.00 0.00 -0.00 0.00 0.00 -0.00 52 53 54 A A A Frequencies -- 3246.2297 3299.3372 3556.6050 Red. masses -- 1.0962 1.0936 1.0777 Frc consts -- 6.8064 7.0140 8.0320 IR Inten -- 0.7386 26.0897 146.8033 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.07 0.01 4 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 6 0.02 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 -0.05 -0.07 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 7 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 8 6 -0.00 0.01 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 9 6 -0.00 -0.00 0.00 -0.05 -0.07 -0.00 -0.00 0.00 -0.00 10 1 0.01 0.01 0.00 0.60 0.79 0.02 -0.00 -0.00 0.00 11 1 0.03 -0.07 0.02 -0.03 0.07 -0.02 -0.00 0.00 -0.00 12 35 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 0.01 -0.00 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 14 1 0.56 0.76 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 1 -0.12 0.26 -0.06 -0.00 0.00 -0.00 0.01 -0.00 0.00 16 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.25 0.94 -0.20 17 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 18 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 19 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 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 35 and mass 78.91834 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 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 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: 213.98675 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 733.936371 5882.168769 6220.659272 X 0.999837 -0.002694 0.017865 Y 0.003326 0.999366 -0.035450 Z -0.017758 0.035504 0.999212 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11801 0.01472 0.01392 Rotational constants (GHZ): 2.45899 0.30682 0.29012 Zero-point vibrational energy 415586.6 (Joules/Mol) 99.32759 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 57.57 82.69 155.05 211.07 224.03 (Kelvin) 306.81 318.33 445.34 504.01 548.23 590.95 760.46 803.96 855.32 858.88 955.30 1080.56 1106.05 1177.74 1188.34 1257.33 1309.44 1345.73 1415.64 1454.28 1465.10 1496.65 1540.55 1559.73 1583.65 1698.83 1719.42 1782.15 1909.28 1984.18 2017.03 2045.30 2108.40 2137.07 2149.62 2196.55 2290.04 2340.88 2438.75 2656.93 4414.99 4483.56 4505.26 4595.79 4639.25 4660.32 4670.60 4747.01 5117.16 Zero-point correction= 0.158289 (Hartree/Particle) Thermal correction to Energy= 0.168921 Thermal correction to Enthalpy= 0.169865 Thermal correction to Gibbs Free Energy= 0.119971 Sum of electronic and zero-point Energies= -3011.618365 Sum of electronic and thermal Energies= -3011.607732 Sum of electronic and thermal Enthalpies= -3011.606788 Sum of electronic and thermal Free Energies= -3011.656683 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 105.999 38.775 105.012 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.986 Rotational 0.889 2.981 31.663 Vibrational 104.222 32.813 31.363 Vibration 1 0.594 1.981 5.258 Vibration 2 0.596 1.975 4.542 Vibration 3 0.606 1.943 3.309 Vibration 4 0.617 1.906 2.715 Vibration 5 0.620 1.896 2.601 Vibration 6 0.644 1.821 2.016 Vibration 7 0.648 1.809 1.949 Vibration 8 0.699 1.656 1.365 Vibration 9 0.727 1.575 1.165 Vibration 10 0.751 1.511 1.035 Vibration 11 0.775 1.447 0.924 Vibration 12 0.884 1.187 0.590 Vibration 13 0.914 1.121 0.526 Vibration 14 0.952 1.044 0.459 Vibration 15 0.955 1.038 0.455 Q Log10(Q) Ln(Q) Total Bot 0.656799D-55 -55.182568 -127.062558 Total V=0 0.421760D+18 17.625065 40.583212 Vib (Bot) 0.287764D-69 -69.540964 -160.123987 Vib (Bot) 1 0.517088D+01 0.713565 1.643043 Vib (Bot) 2 0.359414D+01 0.555594 1.279303 Vib (Bot) 3 0.190149D+01 0.279093 0.642636 Vib (Bot) 4 0.138350D+01 0.140979 0.324616 Vib (Bot) 5 0.130004D+01 0.113955 0.262391 Vib (Bot) 6 0.930176D+00 -0.031435 -0.072381 Vib (Bot) 7 0.893565D+00 -0.048874 -0.112536 Vib (Bot) 8 0.611069D+00 -0.213910 -0.492546 Vib (Bot) 9 0.526582D+00 -0.278534 -0.641348 Vib (Bot) 10 0.474163D+00 -0.324072 -0.746204 Vib (Bot) 11 0.430517D+00 -0.366010 -0.842770 Vib (Bot) 12 0.302992D+00 -0.518569 -1.194050 Vib (Bot) 13 0.278474D+00 -0.555215 -1.278430 Vib (Bot) 14 0.252602D+00 -0.597563 -1.375940 Vib (Bot) 15 0.250919D+00 -0.600466 -1.382625 Vib (V=0) 0.184786D+04 3.266669 7.521783 Vib (V=0) 1 0.569500D+01 0.755494 1.739588 Vib (V=0) 2 0.412875D+01 0.615818 1.417974 Vib (V=0) 3 0.246613D+01 0.392015 0.902649 Vib (V=0) 4 0.197108D+01 0.294704 0.678581 Vib (V=0) 5 0.189287D+01 0.277121 0.638095 Vib (V=0) 6 0.155604D+01 0.192022 0.442146 Vib (V=0) 7 0.152394D+01 0.182969 0.421301 Vib (V=0) 8 0.128956D+01 0.110442 0.254301 Vib (V=0) 9 0.122615D+01 0.088542 0.203876 Vib (V=0) 10 0.118908D+01 0.075211 0.173179 Vib (V=0) 11 0.115981D+01 0.064386 0.148253 Vib (V=0) 12 0.108464D+01 0.035286 0.081248 Vib (V=0) 13 0.107232D+01 0.030324 0.069823 Vib (V=0) 14 0.106019D+01 0.025382 0.058444 Vib (V=0) 15 0.105943D+01 0.025072 0.057730 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.123037D+09 8.090034 18.627992 Rotational 0.185508D+07 6.268362 14.433436 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011354 0.000013353 0.000007528 2 6 -0.000038118 -0.000003958 -0.000010945 3 7 0.000024685 0.000005520 0.000053333 4 6 -0.000025158 0.000004192 -0.000063089 5 6 0.000024928 0.000001587 0.000025889 6 6 -0.000005482 0.000002512 -0.000009027 7 6 0.000003944 0.000017860 -0.000026566 8 6 -0.000000810 -0.000008639 -0.000002862 9 6 0.000008734 -0.000003916 0.000023494 10 1 0.000000561 -0.000008080 0.000002720 11 1 0.000008965 -0.000007778 0.000002703 12 35 0.000015966 -0.000009015 0.000001734 13 1 0.000008247 -0.000012686 0.000003645 14 1 0.000004706 0.000006767 -0.000006104 15 1 -0.000004693 0.000009555 -0.000009379 16 1 -0.000005658 0.000005130 -0.000007316 17 8 0.000013346 -0.000011454 0.000003940 18 1 -0.000007321 -0.000001035 0.000004830 19 1 -0.000008279 0.000001038 0.000003634 20 1 -0.000007207 -0.000000955 0.000001837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063089 RMS 0.000015816 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034409 RMS 0.000006192 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 --- 0.00152 0.00446 0.00684 0.00972 0.01030 Eigenvalues --- 0.01341 0.01820 0.01965 0.02068 0.02103 Eigenvalues --- 0.02410 0.03139 0.03434 0.03733 0.05034 Eigenvalues --- 0.05562 0.05818 0.09153 0.10999 0.11391 Eigenvalues --- 0.11979 0.12229 0.12789 0.12878 0.13491 Eigenvalues --- 0.14414 0.14515 0.14870 0.16377 0.17521 Eigenvalues --- 0.19603 0.20521 0.21904 0.23824 0.28820 Eigenvalues --- 0.30294 0.30573 0.33350 0.34126 0.34556 Eigenvalues --- 0.34629 0.35031 0.35924 0.36514 0.36748 Eigenvalues --- 0.37010 0.37142 0.38091 0.45098 0.49750 Eigenvalues --- 0.51124 0.58936 0.64708 0.88372 Angle between quadratic step and forces= 78.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052059 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84131 -0.00000 0.00000 -0.00003 -0.00003 2.84128 R2 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R3 2.07111 -0.00000 0.00000 -0.00003 -0.00003 2.07108 R4 2.07124 0.00000 0.00000 0.00003 0.00003 2.07127 R5 2.72423 0.00002 0.00000 0.00014 0.00014 2.72438 R6 2.28353 -0.00001 0.00000 -0.00003 -0.00003 2.28349 R7 2.53244 -0.00003 0.00000 -0.00011 -0.00011 2.53233 R8 1.92220 0.00000 0.00000 0.00001 0.00001 1.92221 R9 2.72961 0.00002 0.00000 0.00008 0.00008 2.72969 R10 2.72349 0.00001 0.00000 0.00005 0.00005 2.72354 R11 2.55048 -0.00001 0.00000 -0.00003 -0.00003 2.55045 R12 2.05073 0.00000 0.00000 0.00001 0.00001 2.05073 R13 2.79702 -0.00001 0.00000 -0.00005 -0.00005 2.79698 R14 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R15 2.79705 -0.00000 0.00000 -0.00002 -0.00002 2.79703 R16 3.81002 0.00001 0.00000 0.00018 0.00018 3.81020 R17 2.06723 -0.00000 0.00000 -0.00003 -0.00003 2.06720 R18 2.55700 -0.00001 0.00000 -0.00002 -0.00002 2.55698 R19 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R20 2.03898 0.00000 0.00000 0.00000 0.00000 2.03898 A1 1.89814 0.00000 0.00000 0.00003 0.00003 1.89817 A2 1.92954 0.00000 0.00000 0.00018 0.00018 1.92971 A3 1.92871 -0.00001 0.00000 -0.00021 -0.00021 1.92851 A4 1.91343 0.00000 0.00000 0.00008 0.00008 1.91352 A5 1.91213 -0.00000 0.00000 -0.00008 -0.00008 1.91204 A6 1.88187 0.00000 0.00000 -0.00000 -0.00000 1.88187 A7 1.96718 0.00000 0.00000 -0.00001 -0.00001 1.96717 A8 2.19373 0.00001 0.00000 0.00006 0.00006 2.19379 A9 2.12228 -0.00001 0.00000 -0.00006 -0.00006 2.12223 A10 2.26539 -0.00000 0.00000 -0.00001 -0.00001 2.26538 A11 1.99815 -0.00000 0.00000 -0.00003 -0.00003 1.99812 A12 2.01961 0.00001 0.00000 0.00004 0.00004 2.01966 A13 2.03746 0.00001 0.00000 0.00004 0.00004 2.03750 A14 2.14766 0.00000 0.00000 0.00003 0.00003 2.14769 A15 2.09805 -0.00001 0.00000 -0.00007 -0.00007 2.09798 A16 2.10347 0.00000 0.00000 0.00002 0.00002 2.10349 A17 2.07426 -0.00001 0.00000 -0.00007 -0.00007 2.07419 A18 2.10545 0.00000 0.00000 0.00004 0.00004 2.10549 A19 2.12286 0.00000 0.00000 -0.00001 -0.00001 2.12286 A20 2.10742 0.00000 0.00000 0.00001 0.00001 2.10742 A21 2.05281 -0.00000 0.00000 -0.00000 -0.00000 2.05281 A22 2.01696 0.00000 0.00000 0.00003 0.00003 2.01700 A23 1.86974 0.00000 0.00000 -0.00002 -0.00002 1.86972 A24 1.95151 -0.00000 0.00000 0.00009 0.00009 1.95160 A25 1.86608 -0.00000 0.00000 -0.00007 -0.00007 1.86602 A26 1.94886 0.00000 0.00000 0.00010 0.00010 1.94896 A27 1.79232 -0.00001 0.00000 -0.00018 -0.00018 1.79214 A28 2.14114 -0.00000 0.00000 -0.00002 -0.00002 2.14112 A29 2.04437 -0.00000 0.00000 -0.00000 -0.00000 2.04437 A30 2.09760 0.00000 0.00000 0.00002 0.00002 2.09762 A31 2.08370 0.00000 0.00000 0.00003 0.00003 2.08374 A32 2.07989 -0.00000 0.00000 -0.00002 -0.00002 2.07986 A33 2.11959 -0.00000 0.00000 -0.00001 -0.00001 2.11958 D1 -3.13090 0.00000 0.00000 0.00157 0.00157 -3.12933 D2 0.00848 0.00000 0.00000 0.00175 0.00175 0.01023 D3 -1.02927 0.00000 0.00000 0.00180 0.00180 -1.02746 D4 2.11012 0.00000 0.00000 0.00198 0.00198 2.11209 D5 1.05277 0.00000 0.00000 0.00178 0.00178 1.05455 D6 -2.09104 0.00000 0.00000 0.00196 0.00196 -2.08908 D7 3.12064 -0.00000 0.00000 -0.00026 -0.00026 3.12038 D8 -0.01212 -0.00000 0.00000 -0.00044 -0.00044 -0.01256 D9 -0.01884 -0.00000 0.00000 -0.00043 -0.00043 -0.01927 D10 3.13158 -0.00000 0.00000 -0.00061 -0.00061 3.13097 D11 -3.12988 -0.00000 0.00000 -0.00033 -0.00033 -3.13021 D12 0.01589 -0.00000 0.00000 -0.00038 -0.00038 0.01551 D13 0.00279 -0.00000 0.00000 -0.00015 -0.00015 0.00264 D14 -3.13463 -0.00000 0.00000 -0.00020 -0.00020 -3.13482 D15 -3.12970 0.00000 0.00000 0.00007 0.00007 -3.12963 D16 0.00848 0.00000 0.00000 0.00004 0.00004 0.00852 D17 0.00784 0.00000 0.00000 0.00012 0.00012 0.00796 D18 -3.13716 -0.00000 0.00000 0.00008 0.00008 -3.13707 D19 3.13006 -0.00000 0.00000 0.00000 0.00000 3.13007 D20 -0.00760 -0.00000 0.00000 0.00000 0.00000 -0.00760 D21 -0.00721 0.00000 0.00000 -0.00005 -0.00005 -0.00726 D22 3.13830 0.00000 0.00000 -0.00005 -0.00005 3.13826 D23 -0.01411 -0.00000 0.00000 -0.00005 -0.00005 -0.01416 D24 -3.14062 -0.00000 0.00000 -0.00007 -0.00007 -3.14069 D25 3.13095 -0.00000 0.00000 -0.00001 -0.00001 3.13094 D26 0.00444 -0.00000 0.00000 -0.00003 -0.00003 0.00440 D27 0.01866 0.00000 0.00000 -0.00008 -0.00008 0.01858 D28 2.09580 0.00000 0.00000 -0.00016 -0.00016 2.09564 D29 -2.23651 -0.00000 0.00000 -0.00034 -0.00034 -2.23685 D30 -3.13756 0.00000 0.00000 -0.00006 -0.00006 -3.13762 D31 -1.06042 0.00000 0.00000 -0.00014 -0.00014 -1.06056 D32 0.89046 -0.00000 0.00000 -0.00032 -0.00032 0.89014 D33 -0.01832 -0.00000 0.00000 0.00015 0.00015 -0.01816 D34 3.13659 0.00000 0.00000 0.00014 0.00014 3.13673 D35 -2.09747 -0.00000 0.00000 0.00021 0.00021 -2.09726 D36 1.05744 -0.00000 0.00000 0.00019 0.00019 1.05763 D37 2.23814 0.00000 0.00000 0.00041 0.00041 2.23855 D38 -0.89013 0.00000 0.00000 0.00039 0.00039 -0.88974 D39 0.01311 -0.00000 0.00000 -0.00009 -0.00009 0.01302 D40 -3.13250 -0.00000 0.00000 -0.00009 -0.00009 -3.13259 D41 3.14099 -0.00000 0.00000 -0.00008 -0.00008 3.14092 D42 -0.00461 -0.00000 0.00000 -0.00008 -0.00008 -0.00469 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002503 0.001800 NO RMS Displacement 0.000521 0.001200 YES Predicted change in Energy=-2.899271D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5035 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,19) 1.096 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0961 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4417 -DE/DX = 0.0 ! ! R6 R(2,17) 1.2084 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3401 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0172 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4445 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4412 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3496 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0852 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4801 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0844 -DE/DX = 0.0 ! ! R15 R(7,8) 1.4801 -DE/DX = 0.0 ! ! R16 R(7,12) 2.0163 -DE/DX = 0.0 ! ! R17 R(7,13) 1.0939 -DE/DX = 0.0 ! ! R18 R(8,9) 1.3531 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0847 -DE/DX = 0.0 ! ! R20 R(9,10) 1.079 -DE/DX = 0.0 ! ! A1 A(2,1,18) 108.7569 -DE/DX = 0.0 ! ! A2 A(2,1,19) 110.5645 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.4953 -DE/DX = 0.0 ! ! A4 A(18,1,19) 109.6363 -DE/DX = 0.0 ! ! A5 A(18,1,20) 109.5519 -DE/DX = 0.0 ! ! A6 A(19,1,20) 107.8232 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.7103 -DE/DX = 0.0 ! ! A8 A(1,2,17) 125.695 -DE/DX = 0.0 ! ! A9 A(3,2,17) 121.5946 -DE/DX = 0.0 ! ! A10 A(2,3,4) 129.7965 -DE/DX = 0.0 ! ! A11 A(2,3,16) 114.484 -DE/DX = 0.0 ! ! A12 A(4,3,16) 115.7178 -DE/DX = 0.0 ! ! A13 A(3,4,5) 116.7403 -DE/DX = 0.0 ! ! A14 A(3,4,9) 123.0536 -DE/DX = 0.0 ! ! A15 A(5,4,9) 120.2057 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.5213 -DE/DX = 0.0 ! ! A17 A(4,5,15) 118.8425 -DE/DX = 0.0 ! ! A18 A(6,5,15) 120.6359 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.6306 -DE/DX = 0.0 ! ! A20 A(5,6,14) 120.7464 -DE/DX = 0.0 ! ! A21 A(7,6,14) 117.6176 -DE/DX = 0.0 ! ! A22 A(6,7,8) 115.5655 -DE/DX = 0.0 ! ! A23 A(6,7,12) 107.1273 -DE/DX = 0.0 ! ! A24 A(6,7,13) 111.8182 -DE/DX = 0.0 ! ! A25 A(8,7,12) 106.915 -DE/DX = 0.0 ! ! A26 A(8,7,13) 111.6675 -DE/DX = 0.0 ! ! A27 A(12,7,13) 102.6822 -DE/DX = 0.0 ! ! A28 A(7,8,9) 122.6774 -DE/DX = 0.0 ! ! A29 A(7,8,11) 117.1336 -DE/DX = 0.0 ! ! A30 A(9,8,11) 120.1846 -DE/DX = 0.0 ! ! A31 A(4,9,8) 119.3893 -DE/DX = 0.0 ! ! A32 A(4,9,10) 119.1673 -DE/DX = 0.0 ! ! A33 A(8,9,10) 121.443 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) -179.2973 -DE/DX = 0.0 ! ! D2 D(18,1,2,17) 0.5862 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -58.8694 -DE/DX = 0.0 ! ! D4 D(19,1,2,17) 121.0141 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 60.4212 -DE/DX = 0.0 ! ! D6 D(20,1,2,17) -119.6953 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.7848 -DE/DX = 0.0 ! ! D8 D(1,2,3,16) -0.7195 -DE/DX = 0.0 ! ! D9 D(17,2,3,4) -1.1041 -DE/DX = 0.0 ! ! D10 D(17,2,3,16) 179.3916 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -179.348 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 0.8887 -DE/DX = 0.0 ! ! D13 D(16,3,4,5) 0.1513 -DE/DX = 0.0 ! ! D14 D(16,3,4,9) -179.6121 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -179.3144 -DE/DX = 0.0 ! ! D16 D(3,4,5,15) 0.4883 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) 0.4561 -DE/DX = 0.0 ! ! D18 D(9,4,5,15) -179.7411 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) 179.3396 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) -0.4355 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) -0.4159 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) 179.809 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.8111 -DE/DX = 0.0 ! ! D24 D(4,5,6,14) -179.9484 -DE/DX = 0.0 ! ! D25 D(15,5,6,7) 179.3897 -DE/DX = 0.0 ! ! D26 D(15,5,6,14) 0.2524 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 1.0645 -DE/DX = 0.0 ! ! D28 D(5,6,7,12) 120.0714 -DE/DX = 0.0 ! ! D29 D(5,6,7,13) -128.162 -DE/DX = 0.0 ! ! D30 D(14,6,7,8) -179.7723 -DE/DX = 0.0 ! ! D31 D(14,6,7,12) -60.7654 -DE/DX = 0.0 ! ! D32 D(14,6,7,13) 51.0013 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -1.0406 -DE/DX = 0.0 ! ! D34 D(6,7,8,11) 179.7216 -DE/DX = 0.0 ! ! D35 D(12,7,8,9) -120.1644 -DE/DX = 0.0 ! ! D36 D(12,7,8,11) 60.5977 -DE/DX = 0.0 ! ! D37 D(13,7,8,9) 128.2595 -DE/DX = 0.0 ! ! D38 D(13,7,8,11) -50.9784 -DE/DX = 0.0 ! ! D39 D(7,8,9,4) 0.7458 -DE/DX = 0.0 ! ! D40 D(7,8,9,10) -179.4843 -DE/DX = 0.0 ! ! D41 D(11,8,9,4) 179.9612 -DE/DX = 0.0 ! ! D42 D(11,8,9,10) -0.269 -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 0.316209D+01 0.803723D+01 0.268093D+02 x 0.891450D+00 0.226584D+01 0.755802D+01 y 0.152126D+01 0.386666D+01 0.128978D+02 z -0.262486D+01 -0.667172D+01 -0.222545D+02 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 0.155738D+03 0.230779D+02 0.256776D+02 aniso 0.162904D+03 0.241399D+02 0.268593D+02 xx 0.150660D+03 0.223256D+02 0.248405D+02 yx -0.114832D+02 -0.170163D+01 -0.189332D+01 yy 0.836679D+02 0.123983D+02 0.137950D+02 zx 0.477249D+02 0.707210D+01 0.786877D+01 zy -0.291663D+02 -0.432200D+01 -0.480887D+01 zz 0.232884D+03 0.345099D+02 0.383974D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.01791258 -0.04027963 0.01814744 6 0.81483485 -1.35745617 -2.36995228 7 3.51584409 -1.66223199 -2.55188638 6 4.90442128 -2.76607922 -4.35926478 6 7.60802370 -2.79610806 -3.98453564 6 9.14552110 -3.84757295 -5.72679987 6 8.13562977 -5.03024488 -8.05161251 6 5.35561214 -4.93477303 -8.34466530 6 3.81847498 -3.87833006 -6.59556018 1 1.79455859 -3.84330022 -6.84042744 1 4.56431735 -5.77972930 -10.03636854 35 9.62755165 -3.14626957 -11.00813787 1 8.86571572 -6.94575789 -8.31848022 1 11.17604254 -3.87543959 -5.45175013 1 8.38029621 -1.95362358 -2.28180441 1 4.50119986 -0.93550043 -1.07006645 8 -0.58742835 -2.11359163 -4.00592459 1 -2.03589631 0.10640585 0.03959942 1 0.65737052 -1.09794031 1.68005145 1 0.84935731 1.85433205 0.11392122 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.316209D+01 0.803723D+01 0.268093D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.316209D+01 0.803723D+01 0.268093D+02 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 0.155738D+03 0.230779D+02 0.256776D+02 aniso 0.162904D+03 0.241399D+02 0.268593D+02 xx 0.185415D+03 0.274756D+02 0.305707D+02 yx -0.206537D+02 -0.306057D+01 -0.340534D+01 yy 0.921416D+02 0.136540D+02 0.151921D+02 zx -0.617513D+02 -0.915060D+01 -0.101814D+02 zy 0.396015D+02 0.586833D+01 0.652940D+01 zz 0.189656D+03 0.281042D+02 0.312701D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C8H9Br1N1O1(1+)\BESSELMAN\14 -Jan-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d) Freq\\C8H9ONBr(+1) para brominated arenium acetanilide in water \\1,1\C,0.0101949365,0.0225369258,0.0049551808\C,0.0056699423,-0.00782 00406,1.5081999594\N,1.3338159554,-0.0191806392,2.0686584734\C,1.72378 52621,-0.0235104156,3.3507645023\C,3.1470643726,-0.0202576492,3.597137 3941\C,3.6241848317,-0.0380645285,4.8595215187\C,2.7197742547,-0.04362 62316,6.031174588\C,1.27256542,-0.0533399039,5.7208628845\C,0.79684309 4,-0.0361067004,4.4542601525\H,-0.2628120964,-0.0352659336,4.250968157 1\H,0.5865020477,-0.0624047951,6.5610432646\Br,3.107795767,-1.72569218 91,7.0728336141\H,2.9744069498,0.7452523568,6.7449785884\H,4.691967156 1,-0.0347915553,5.048716949\H,3.8250470066,-0.0064966112,2.7499041781\ H,2.0821644114,-0.0165095721,1.3797228836\O,-0.9778657247,-0.019793792 7,2.2101398885\H,-1.0204821477,0.040737516,-0.3482085136\H,0.540337850 8,0.9094597238,-0.3604110629\H,0.5196586779,-0.8614768917,-0.395414654 3\\Version=ES64L-G16RevC.01\State=1-A\HF=-3011.7766532\RMSD=4.417e-09\ RMSF=1.582e-05\ZeroPoint=0.1582886\Thermal=0.1689209\ETot=-3011.607732 3\HTot=-3011.6067881\GTot=-3011.6566827\Dipole=0.8914496,1.5212618,-2. 624858\DipoleDeriv=-0.0782892,0.005878,0.0223212,-0.0045178,-0.005178, -0.0068986,-0.0283369,0.0216796,-0.5378611,2.5668454,-0.1831376,1.6956 522,-0.0028022,0.3654423,-0.0267386,0.3544894,-0.0963397,2.121043,-1.4 542701,0.1389708,-1.4564101,0.0181805,-0.3745722,0.0380832,-1.5021083, 0.2567982,-2.8365555,1.2215921,-0.0700234,0.4425279,0.0027012,0.417697 3,-0.0024425,1.0297086,-0.2567705,2.9292707,-0.8276967,0.0965693,-0.79 43885,0.0030729,-0.1393744,-0.0174468,-0.7612955,0.1248032,-0.6331884, 0.1780538,0.1312888,0.0032521,0.0000308,-0.1125294,-0.0157726,0.633850 1,-0.1724842,0.8402548,0.0000085,-0.0712148,-0.0194275,-0.1497481,0.43 79003,-0.3740649,-0.0220235,-0.2073792,0.0177678,0.2626609,-0.2232696, 0.6102207,-0.0191085,-0.1126072,-0.009626,0.0764411,-0.0594889,0.92123 62,-0.0757665,0.0180534,0.1980383,-0.0078678,-0.1294173,-0.0030921,0.0 157752,0.1712459,-1.5040557,0.1273035,-0.0053784,0.0554848,-0.0149302, 0.1939039,-0.0310671,0.0140699,0.0097502,0.1866516,0.0714492,0.0027692 ,0.0263795,-0.0019463,0.1265245,0.0053469,0.0305183,-0.0047933,0.07420 75,-0.1741263,0.0632622,-0.1222773,0.1411881,-0.2286883,0.3455149,-0.1 317075,0.1667591,-0.4392501,0.1252016,0.0085199,-0.0070058,0.0439486,0 .0668593,0.0986742,-0.0030971,0.025992,0.1133083,0.0489977,-0.006656,0 .0019369,0.0031702,0.1305611,0.0032153,-0.0061979,-0.0010403,0.102851, 0.0806034,0.0060729,0.0092233,-0.0085016,0.1906835,-0.0285821,0.041117 1,0.0182493,-0.0119965,0.1777386,0.012657,-0.131239,-0.0018479,0.34291 82,0.007417,0.0070449,-0.0110546,0.3343638,-1.3559284,0.0678225,-0.406 7909,-0.0025749,-0.3496126,0.0139571,0.3010866,0.0064736,-0.8430476,-0 .0311144,0.0034165,-0.0561044,0.0018464,0.1167372,0.0029433,-0.0312698 ,0.0064978,0.0202764,0.0667624,-0.0789471,-0.0382214,-0.0771683,0.0339 344,0.0097383,-0.0098272,-0.0010344,0.0741422,0.0699745,0.0833465,-0.0 331721,0.0768748,0.0288171,-0.009159,-0.0082373,0.0021362,0.0705816\Po lar=150.6603282,-11.4831745,83.667923,47.7248827,-29.1662812,232.88430 67\Quadrupole=-8.6144391,-10.1172725,18.7317116,1.6349522,1.4251045,-1 .5328271\PG=C01 [X(C8H9Br1N1O1)]\NImag=0\\0.62425577,-0.00058734,0.541 20455,0.01211774,0.00084306,0.48030479,-0.08617983,0.00055097,-0.01049 370,0.72170475,0.00043167,-0.09321141,0.00212941,0.00436801,0.21952918 ,-0.01220034,0.00257202,-0.19688490,-0.27324022,-0.00876061,0.73454469 ,-0.00614355,-0.00002537,-0.01182441,-0.11801097,0.00114889,-0.0390700 4,0.67603468,0.00072183,0.01318177,0.00061765,-0.00013884,-0.05733615, 0.00133905,0.00059048,0.08316033,-0.04230918,0.00054341,-0.02122781,0. 03697078,0.00125422,-0.14512076,-0.07935145,-0.00415016,0.79823711,-0. 00557710,0.00010450,0.00123334,-0.01016856,-0.00000891,-0.04045752,-0. 16016969,0.00024242,-0.06961764,0.63774729,0.00008129,0.00278825,0.000 07908,0.00051879,-0.00261628,0.00025816,-0.00029185,-0.05846915,0.0005 4893,0.00153757,0.18522169,0.00057892,0.00009924,0.00552547,-0.0748765 3,0.00029079,-0.02602863,-0.02505609,0.00093557,-0.35170047,0.00887496 ,-0.00408964,0.73085825,-0.00003049,-0.00000019,-0.00085756,0.01639050 ,-0.00004665,0.00603741,-0.03029379,-0.00005107,-0.04042127,-0.2542208 1,-0.00095554,-0.01041120,0.63083874,-0.00002980,-0.00161564,0.0000112 9,-0.00021746,0.00745330,-0.00019837,0.00024096,0.01375295,0.00076386, -0.00103264,-0.07114086,0.00048986,0.00314469,0.12281614,-0.00183684,0 .00004105,-0.00114143,0.01986419,-0.00012365,-0.00021709,-0.06487464,- 0.00017755,-0.04129892,0.02776034,0.00123295,-0.10089811,-0.00097728,- 0.01114683,0.84258340,-0.00058653,0.00006463,0.00007361,-0.00084782,-0 .00018757,-0.00205820,-0.00510696,-0.00031315,0.00510077,-0.01823865,0 .00090053,-0.04071762,-0.16141795,0.00081071,-0.12770100,0.70401366,-0 .00003515,-0.00032734,-0.00004790,0.00067746,0.00146761,0.00020751,-0. 00088607,0.00371857,-0.00086002,0.00314624,0.00079847,-0.00052414,-0.0 0290261,-0.05637238,0.00492666,-0.00035181,0.15958325,0.00029580,-0.00 006803,0.00087779,-0.01226173,0.00014643,-0.00319872,0.01342535,0.0003 3435,0.02133395,-0.05066872,-0.00000336,-0.01447767,-0.09859882,0.0054 0385,-0.44494110,0.10524297,-0.00111378,0.73888472,-0.00004575,0.00001 239,-0.00004555,0.00139662,0.00016158,0.00016269,-0.00317211,-0.000068 40,-0.00178159,0.00619980,-0.00031539,0.00027617,0.00918208,0.00091504 ,-0.00510921,-0.15857653,-0.00501370,0.07913915,0.50872594,-0.00009006 ,0.00045417,-0.00017192,0.00197109,0.00007979,0.00108052,-0.00128394,- 0.00104110,-0.00227689,0.00109495,-0.01381570,0.00233832,0.00202984,0. 01359604,0.00049026,-0.00223589,-0.06285288,-0.01512839,0.05051199,0.3 2528494,0.00012672,0.00018314,-0.00030660,0.00345943,-0.00013569,0.001 27321,-0.00302624,-0.00055557,-0.00732535,0.00061247,-0.00140887,0.008 54412,0.01078076,0.00126072,-0.03535432,0.06986308,-0.00609434,-0.1709 0159,-0.01414436,0.13565800,0.48057369,0.00062011,-0.00001100,0.000297 55,-0.00977541,-0.00000088,-0.00113150,-0.00060414,0.00010528,0.014851 12,0.03010219,-0.00047177,0.00489774,-0.00822847,-0.00030524,-0.009783 97,-0.03148570,-0.00016514,0.01010022,-0.23688626,-0.00967794,-0.01371 326,0.61541490,-0.00001366,-0.00027615,-0.00005508,0.00071176,-0.00054 598,0.00024041,-0.00020271,0.00454438,-0.00108715,-0.00264948,-0.00011 687,0.00192017,0.00059923,-0.00256637,0.00070603,-0.00046668,0.0028473 9,-0.00005498,-0.00221392,-0.06324665,-0.00765120,0.00578857,0.1620803 3,0.00000385,-0.00004603,0.00088329,-0.01102400,0.00008667,-0.00282476 ,0.01322176,0.00006305,0.01896283,0.01512828,0.00115859,-0.06403311,-0 .00536170,-0.00095954,-0.00584827,0.02898161,-0.00007432,0.01389148,-0 .02279707,-0.01281927,-0.09281314,0.00240506,-0.00385113,0.81702452,-0 .00029470,-0.00006832,0.00035499,-0.00094958,0.00009205,-0.00221726,0. 02269944,0.00001754,-0.00265677,-0.20544926,-0.00070567,0.08852295,-0. 02470568,-0.00096258,0.02462106,0.00094838,0.00003994,0.00020047,-0.01 195361,-0.00181715,-0.03023860,-0.17324936,0.00461449,-0.13811664,0.74 384697,-0.00000560,-0.00014854,0.00000897,-0.00036703,-0.00279089,-0.0 0022648,0.00017796,0.00929381,0.00074790,-0.00111242,-0.07112341,0.001 31254,0.00037469,0.00757132,-0.00011226,-0.00038187,-0.00210963,-0.000 85409,-0.00005275,0.01333974,0.00142609,0.00180875,-0.05715228,0.00414 349,-0.00165703,0.12349520,0.00020565,-0.00000177,-0.00168571,0.018699 94,-0.00020280,0.00649042,0.00882260,0.00040434,-0.06709818,0.05674277 ,0.00094661,-0.15984136,0.01997728,0.00032498,0.02711784,0.00434687,0. 00112115,-0.01523070,-0.01343110,0.00160622,-0.01305298,-0.10887710,0. 00212852,-0.42364188,0.10333932,-0.00741120,0.73150657,-0.00009435,0.0 0003653,-0.00001213,0.00115670,0.00002516,0.00103276,-0.00019084,-0.00 014177,-0.00094447,-0.01409428,0.00002043,-0.00247124,0.00039624,0.000 06958,0.00244890,0.00044876,-0.00005010,0.00030378,0.00126180,-0.00012 890,-0.00007678,-0.00187025,0.00003381,-0.00135891,-0.35581759,0.00032 495,-0.05103276,0.37223486,0.00000970,0.00059798,-0.00000074,0.0000335 1,0.00017169,0.00013529,-0.00005778,-0.00199615,-0.00024572,-0.0004630 7,0.00301219,0.00024730,-0.00026317,0.00332101,0.00025537,0.00002760,- 0.00010239,0.00017795,0.00146900,0.01055949,0.00152686,-0.00066705,0.0 0387251,-0.00016262,0.00006423,-0.03997718,-0.00007544,-0.00018788,0.0 2754905,-0.00093221,0.00001246,0.00037201,0.00744969,0.00001591,-0.003 44829,-0.00391926,-0.00001431,-0.00061398,0.02866913,-0.00004221,0.009 76853,0.00182769,0.00014934,-0.00478504,0.00010368,0.00001689,-0.00048 844,0.00003609,-0.00030668,-0.00375136,-0.03046844,0.00036131,-0.00333 800,-0.05431855,0.00017187,-0.06486319,0.05776764,-0.00052378,0.070575 25,-0.00002836,0.00000089,-0.00001528,0.00016996,0.00000188,0.00011151 ,0.00099105,-0.00000422,-0.00054493,-0.00210281,0.00003977,-0.00278629 ,0.00089534,-0.00003869,0.00029059,-0.00476625,-0.00003805,-0.00418702 ,-0.01648211,-0.00020056,0.02382699,-0.17688920,-0.00125036,0.14529713 ,0.01214537,0.00005247,-0.01200583,0.00091904,0.00003279,0.00006679,0. 18398872,0.00000332,-0.00025325,-0.00000808,0.00007649,0.00045856,0.00 003418,-0.00008069,-0.00081415,-0.00009777,0.00000260,0.01171914,0.000 36671,-0.00022067,-0.00091659,0.00002106,0.00040211,0.00171221,0.00008 859,-0.00022693,0.00056606,0.00088982,-0.00281918,-0.04330613,0.000972 55,-0.00022334,0.00956710,0.00006659,0.00004525,-0.00653429,-0.0000289 9,0.00184193,0.02649002,-0.00005695,0.00000073,-0.00002266,0.00025755, 0.00000615,0.00018051,0.00144265,-0.00001365,-0.00066389,-0.00328258,0 .00040624,-0.00355204,-0.00012838,-0.00002166,0.00014956,-0.00267044,0 .00009327,-0.00047326,-0.00747292,0.00083885,0.00952494,0.14451835,0.0 0168796,-0.23492450,0.01844088,0.00033420,-0.01744468,0.00027299,-0.00 017061,0.00123462,-0.15154847,-0.00251534,0.24496695,0.00000345,-0.000 12707,-0.00009900,0.00079295,-0.00010728,0.00050734,0.00033778,0.00027 511,-0.00135159,-0.00663362,0.00031156,0.00386481,0.00304169,0.0003281 0,0.00344485,0.00222616,-0.00793343,0.00158015,-0.02046074,0.01116246, -0.00152419,-0.00447058,0.01835626,-0.01141650,-0.00080998,-0.00003241 ,-0.00541871,0.00024749,-0.00176484,-0.00025159,0.00092137,0.00012798, 0.00018072,0.02297673,0.00007593,0.00010555,0.00017692,-0.00200029,-0. 00003902,-0.00106595,0.00126809,-0.00028313,0.00234051,-0.00075718,-0. 00007516,-0.00230587,-0.00084590,-0.00049280,-0.00026055,0.00178567,-0 .01269860,0.01337791,0.00618301,-0.05895115,0.01564383,0.00721388,-0.0 1279883,0.01118605,0.00059839,-0.00046555,-0.00067875,-0.00013109,0.00 120746,0.00018675,-0.00024346,0.00069727,-0.00047976,-0.02096790,0.104 73987,-0.00008988,-0.00011470,-0.00019223,0.00230187,0.00005960,0.0010 7786,-0.00188843,0.00014165,-0.00273758,0.00344600,0.00113380,0.002194 16,-0.00047945,0.00068168,-0.00259803,-0.00407533,0.01889315,-0.016181 37,-0.00163440,0.02910194,-0.02389266,-0.00599516,0.00922697,-0.009803 23,-0.00118818,0.00077094,0.00105402,0.00010270,-0.00116095,-0.0001482 4,0.00035808,-0.00053006,0.00049533,0.01098010,-0.05578510,0.04866380, 0.00003411,0.00013355,-0.00002544,-0.00017442,0.00006624,0.00017929,0. 00077346,-0.00028009,-0.00007661,-0.00458881,-0.00028730,0.00178009,0. 00027935,-0.00042648,0.00386954,0.00688433,0.01497458,0.01186748,-0.06 473944,-0.05060739,-0.03766008,-0.00655268,-0.02308315,-0.02207633,-0. 00382574,0.00069101,-0.00208625,0.00004439,0.00185921,-0.00077196,0.00 084733,0.00117272,0.00056212,0.00162101,0.00674009,-0.00010282,0.06870 063,0.00003724,-0.00004407,0.00009178,-0.00126593,0.00001648,-0.000471 57,0.00093275,0.00013768,0.00173485,-0.00059903,0.00064269,-0.00162648 ,0.00150883,-0.00129619,0.00112594,0.00038522,0.00402001,-0.00026599,- 0.05120647,-0.17405046,-0.14315680,-0.00089512,0.00361842,-0.00024901, -0.00035195,-0.00128566,0.00181259,0.00009988,-0.00036914,-0.00004595, -0.00021130,0.00046637,-0.00004018,0.00002607,-0.02279188,-0.00014582, 0.05089163,0.19082425,-0.00001760,0.00001777,0.00000444,-0.00014008,-0 .00001567,0.00007271,-0.00001939,0.00002853,0.00053118,0.00163821,-0.0 0075650,-0.00086271,0.00291578,0.00025618,-0.00129910,-0.00511337,-0.0 1761598,-0.01918012,-0.03756355,-0.14064213,-0.15739627,-0.00508851,-0 .00390748,-0.00520708,-0.00093217,-0.00023896,0.00272431,-0.00000657,0 .00005515,-0.00011541,-0.00009110,0.00072218,0.00031961,-0.00023470,0. 01810987,0.00129150,0.04498140,0.14153676,0.17902309,-0.00003077,-0.00 000067,0.00000200,0.00017882,-0.00000021,-0.00002731,-0.00025366,0.000 01700,-0.00004878,0.00045485,0.00009139,-0.00039871,-0.00367057,0.0000 2780,0.00031041,-0.34607653,-0.00156152,-0.05110885,-0.01344451,0.0005 1463,-0.00404127,0.00053841,0.00006115,0.00344326,0.00040948,0.0000295 1,-0.00065514,0.00001571,-0.00002231,-0.00004978,-0.00060292,-0.000086 79,-0.00035707,0.00052866,-0.00016254,-0.00024596,0.00038519,0.0001249 6,-0.00000618,0.36074376,0.00001379,0.00031804,-0.00000253,0.00006442, -0.00121065,0.00006891,-0.00000042,-0.00158838,-0.00017409,0.00016021, 0.01139850,0.00038184,0.00025030,0.00944580,-0.00006258,-0.00098059,-0 .04280345,-0.00144463,0.00039885,0.00019487,0.00037434,-0.00027715,0.0 0180750,0.00040011,0.00021045,-0.00083244,-0.00013646,-0.00003138,-0.0 0057426,-0.00000560,0.00001751,0.00174913,-0.00006830,-0.00039225,0.00 076767,-0.00039752,-0.00043571,0.00045840,0.00126151,0.00102452,0.0263 3570,-0.00017406,0.00000872,-0.00001623,0.00058147,-0.00003816,-0.0003 4163,-0.00200855,-0.00003562,0.00013591,0.00029797,0.00039322,-0.00558 559,-0.03053893,-0.00015026,-0.00136503,-0.05002662,0.00008260,-0.0674 9388,0.02692289,0.00082167,0.00657622,0.00185662,0.00008672,-0.0057219 8,-0.00018371,-0.00004474,0.00070204,-0.00008420,-0.00001829,0.0002022 1,0.00137428,-0.00001956,0.00059086,-0.00014147,-0.00063193,0.00098037 ,-0.00062262,-0.00016922,0.00078054,0.05295404,-0.00018847,0.06920013, 0.00002798,-0.00000403,0.00000783,-0.00063698,0.00003710,-0.00031625,0 .00218479,-0.00000963,0.00240110,-0.01754261,-0.00037759,0.02386674,-0 .17299202,-0.00254430,0.14194202,0.01249047,0.00045568,-0.01235640,-0. 00074965,-0.00021466,-0.00225490,-0.00018022,0.00006960,-0.00080466,-0 .00419252,-0.00000471,-0.00298445,-0.00042283,-0.00001657,0.00133744,0 .00014991,0.00002120,0.00011672,0.00016252,0.00016926,-0.00030313,0.00 037114,-0.00010186,-0.00040156,0.00089836,0.00002350,-0.00004552,0.181 13109,-0.00000380,0.00007439,-0.00000597,0.00012360,-0.00046605,0.0000 2561,-0.00006181,-0.00170455,-0.00021702,0.00025078,0.00259396,0.00019 839,-0.00282755,-0.03789047,0.00306821,0.00042865,0.00393987,-0.000552 75,-0.00026874,0.00998650,0.00198556,0.00016336,-0.00015213,0.00017978 ,0.00029170,0.00318666,-0.00005622,0.00001215,0.00026281,0.00000860,0. 00000961,-0.00053397,-0.00002920,0.00053656,0.00111867,-0.00185866,-0. 00127795,-0.00036238,0.00113888,-0.00005383,-0.00615705,-0.00012072,0. 00289610,0.02611035,0.00005706,0.00000169,0.00002021,-0.00027017,-0.00 001043,0.00011769,-0.00127623,-0.00006800,0.00244990,-0.00759643,-0.00 012615,0.00639324,0.14244882,0.00350724,-0.23338702,0.01926507,0.00079 264,-0.02100953,-0.00329339,-0.00055201,-0.00186292,-0.00037808,0.0000 6928,-0.00009760,-0.00186738,0.00002558,-0.00003121,-0.00033233,0.0000 1789,0.00034645,0.00013319,0.00001077,0.00003313,0.00008271,0.00023149 ,-0.00033981,0.00056459,0.00004320,-0.00065041,0.00021879,-0.00004055, 0.00115864,-0.14722239,-0.00378129,0.24906557,-0.00021321,0.00001621,- 0.00042657,-0.01496482,-0.00023982,0.02500767,-0.27336041,-0.00051527, 0.17976668,0.01558637,0.00007457,-0.00658752,0.00093635,-0.00011486,-0 .00646501,-0.00054522,-0.00008247,0.00182760,0.00032057,-0.00018459,-0 .00046407,0.00105061,-0.00012414,0.00063934,-0.00101292,0.00007086,-0. 00510444,-0.00020394,-0.00001838,-0.00019418,-0.00009461,-0.00001632,- 0.00016743,-0.00018816,0.00021266,-0.00017447,-0.00010974,0.00013230,0 .00006445,-0.00002580,-0.00001581,0.00002868,-0.00124005,-0.00016795,- 0.00060864,0.28225952,-0.00000180,0.00053819,-0.00006111,0.00022700,-0 .00317071,-0.00021597,-0.00098457,-0.02271023,0.00123734,0.00000159,0. 00000281,-0.00006183,0.00024308,-0.00506411,0.00006002,0.00009457,-0.0 0058212,-0.00008335,-0.00018116,0.00050257,0.00018300,0.00012490,0.001 00627,-0.00005919,-0.00012954,0.00763722,0.00009960,0.00000033,-0.0002 8458,0.00002019,-0.00000727,-0.00132461,-0.00002764,0.00001176,0.00004 778,-0.00009779,0.00004853,-0.00002213,0.00004866,-0.00000517,0.000596 82,0.00002080,-0.00039673,-0.00013974,-0.00012420,0.00093182,0.0204256 7,-0.00071928,0.00001157,-0.00062621,-0.00756300,-0.00017892,0.0169758 5,0.17674374,0.00121273,-0.23389599,0.02556869,0.00015340,-0.02916009, 0.00260328,-0.00029723,0.00090518,-0.00033888,0.00009603,-0.00030484,0 .00038620,0.00021394,0.00026187,0.00115029,0.00002745,-0.00130332,-0.0 0441354,-0.00000447,-0.00091261,0.00000470,0.00000775,-0.00003254,-0.0 0026992,0.00001159,-0.00033061,-0.00003308,-0.00023003,0.00027498,-0.0 0009983,-0.00009172,0.00007436,0.00000915,0.00000993,0.00009647,-0.002 71351,0.00001043,-0.00212368,-0.18222082,-0.00087158,0.25336058,-0.004 55985,-0.00032220,0.01905566,-0.49739819,-0.00564869,0.33055947,-0.103 89585,0.00009121,0.00270730,0.00766766,-0.00018428,0.02812019,-0.00595 335,0.00012353,-0.00743120,0.00052494,-0.00025460,0.00482405,-0.000547 52,-0.00078642,-0.00138941,0.00224666,-0.00020447,0.00344163,0.0021004 7,0.00007762,-0.00990254,-0.00404384,-0.00002914,-0.00629346,-0.000061 52,-0.00001809,-0.00011527,-0.00026368,0.00080241,-0.00094807,0.000053 42,0.00045430,0.00000676,-0.00005055,-0.00002602,-0.00020032,0.0005503 3,-0.00004688,0.00007759,-0.00698289,-0.00005115,-0.00669521,0.6065607 1,-0.00073481,0.02718134,0.00114091,-0.00512667,-0.07111238,0.00472876 ,-0.00017088,0.01612506,-0.00030998,0.00002622,-0.00174038,0.00004126, -0.00003353,-0.00060331,-0.00005515,0.00001437,-0.00020089,0.00003657, -0.00009980,-0.00051315,-0.00010020,0.00008634,0.00041291,0.00002561,- 0.00001876,0.00197436,0.00005554,0.00001084,-0.00064866,0.00003788,-0. 00000310,0.00016950,-0.00000218,0.00016522,-0.00006973,0.00005715,-0.0 0015515,0.00003124,0.00000938,0.00000196,0.00008369,0.00000189,-0.0000 0268,0.00012157,0.00000342,0.00009728,0.00450810,0.00003148,0.00611456 ,0.02759734,0.04467827,0.00097756,-0.02970858,0.29702373,0.00488032,-0 .35176902,0.02070253,-0.00032345,0.03857653,0.00326411,0.00008939,-0.0 0887269,0.00148510,-0.00005240,0.00328696,-0.00014499,0.00011693,-0.00 144945,0.00038060,-0.00018031,0.00002084,-0.00475555,0.00017002,-0.001 59099,0.00052799,-0.00004847,-0.00527211,-0.00566336,-0.00005190,-0.00 126173,-0.00000473,0.00001544,-0.00006951,-0.00012746,0.00011146,-0.00 005554,-0.00027279,-0.00011842,-0.00011581,0.00001652,0.00001728,0.000 15372,-0.00026677,0.00000965,-0.00009542,-0.00340826,0.00007274,-0.000 73964,-0.35622611,-0.00577040,0.36567149,-0.30634736,0.00454014,-0.089 27743,0.00074448,-0.00009837,0.00235745,0.00023777,0.00001588,-0.00018 628,0.00035902,0.00001049,0.00064783,-0.00006815,0.00000075,-0.0000700 8,0.00000687,-0.00000404,0.00006261,-0.00000231,-0.00001329,-0.0000115 4,0.00005395,-0.00000399,0.00004026,0.00001526,0.00000050,-0.00014270, 0.00000044,-0.00000141,-0.00003482,-0.00000239,-0.00000039,-0.00000277 ,-0.00000541,0.00001397,-0.00001491,0.00000067,0.00000701,-0.00000009, 0.00000103,-0.00000014,-0.00000164,0.00000650,-0.00000058,0.00000129,0 .00040943,-0.00002926,0.00047536,0.00143092,-0.00002622,0.00083558,0.3 2536986,0.00437264,-0.04812737,0.00167984,0.00067181,-0.00232291,0.000 01161,-0.00000769,0.00177771,0.00019622,0.00003662,0.00065503,-0.00002 752,0.00000468,-0.00017944,0.00001961,0.00000976,-0.00004762,-0.000010 72,-0.00000206,-0.00002374,0.00000003,-0.00000864,-0.00002194,-0.00000 455,-0.00000021,-0.00007415,0.00000838,-0.00000078,-0.00000149,-0.0000 0064,0.00000043,0.00002410,0.00000104,0.00000395,-0.00000105,0.0000049 7,-0.00000322,0.00000053,-0.00000314,0.00000014,0.00004052,0.00000265, -0.00000123,0.00000902,-0.00000083,-0.00003896,-0.00057162,-0.00000703 ,-0.00005117,-0.00056515,-0.00008300,-0.00487879,0.04592965,-0.0808286 3,0.00154843,-0.07723529,-0.03515270,0.00061130,-0.01075294,-0.0006740 0,0.00017194,-0.00927993,-0.00139993,0.00002472,0.00140583,-0.00022307 ,-0.00000747,-0.00079219,-0.00014681,-0.00001945,0.00028487,-0.0000295 3,-0.00007036,-0.00004364,0.00023867,-0.00001610,0.00021579,-0.0000276 5,0.00000048,-0.00036024,-0.00000704,-0.00000455,-0.00008143,-0.000009 57,0.00000055,-0.00001802,-0.00002417,0.00006553,-0.00007235,0.0000024 0,0.00003338,-0.00000264,-0.00001136,0.00000355,-0.00005472,0.00001070 ,-0.00000308,0.00001793,0.00031411,-0.00000299,-0.00036077,0.00093390, -0.00016141,0.00441081,0.09347697,-0.00178666,0.08415368,-0.10980055,- 0.10821335,0.03874709,-0.00174957,0.00315020,0.00244507,-0.00108340,-0 .00059389,-0.00108994,0.00035120,0.00010210,0.00097388,-0.00019890,0.0 0012999,-0.00016229,0.00004827,0.00000494,0.00016774,-0.00001175,-0.00 003450,-0.00007252,0.00008886,-0.00002969,0.00018634,0.00005139,-0.000 06487,-0.00026213,0.00000549,0.00000631,-0.00001194,0.00000075,0.00002 241,0.00000484,-0.00001010,0.00001865,-0.00002110,-0.00000774,0.000017 46,0.00000340,0.00000049,-0.00002622,0.00000485,-0.00000711,0.00000117 ,-0.00000152,-0.00135433,0.00041224,-0.00104164,0.00134676,-0.00035434 ,0.00094102,-0.01133049,-0.02441459,0.01127420,0.11574206,-0.10762042, -0.22188994,0.07376434,0.00104976,0.00207604,-0.00063339,-0.00048483,- 0.00000509,-0.00009920,0.00047419,0.00014711,0.00052899,-0.00012099,0. 00008564,-0.00007548,0.00001974,-0.00000222,0.00010649,-0.00001015,-0. 00005651,-0.00004356,0.00008444,-0.00001115,0.00009602,-0.00004574,-0. 00005230,-0.00020832,0.00001406,-0.00003190,0.00001178,-0.00000362,0.0 0003024,-0.00000619,-0.00000116,0.00001472,-0.00001540,-0.00001164,0.0 0001494,-0.00000281,-0.00000005,-0.00001455,-0.00000052,0.00000781,0.0 0000067,0.00000551,0.00061327,-0.00068718,0.00070988,0.00094110,-0.001 25130,-0.00125133,0.00144617,0.00226409,-0.00196314,0.11696257,0.23981 199,0.03926587,0.07532931,-0.07635875,0.01955761,0.03122194,-0.0094381 1,-0.00063097,-0.00248897,0.00024883,-0.00011061,-0.00062787,0.0001686 8,-0.00004920,0.00039924,-0.00007416,-0.00000605,0.00007634,0.00005218 ,-0.00000338,-0.00008487,-0.00007794,-0.00005492,0.00006426,0.00010080 ,0.00009159,0.00005697,-0.00009157,0.00002102,-0.00011043,0.00021560,0 .00000195,0.00004069,0.00000125,0.00001646,-0.00001821,0.00001619,-0.0 0003378,0.00001068,0.00000169,-0.00000178,-0.00007935,-0.00000152,-0.0 0000553,-0.00001352,-0.00000269,-0.00085379,0.00077809,-0.00086146,-0. 00022959,-0.00403969,-0.00574904,-0.00415721,-0.01025235,0.00404265,-0 .04590302,-0.08017751,0.08284517,-0.10500903,0.10389972,0.04118722,-0. 00167863,-0.00314440,0.00231797,-0.00097359,0.00003959,-0.00141725,0.0 0031782,-0.00009909,0.00090092,-0.00018010,-0.00011910,-0.00014038,0.0 0005631,-0.00002018,0.00014418,-0.00001453,-0.00000969,-0.00005225,0.0 0007658,0.00000740,0.00016731,0.00004417,0.00007035,-0.00023132,0.0000 0699,-0.00001075,-0.00001197,0.00000133,-0.00002360,0.00000548,-0.0000 1752,0.00002635,-0.00002747,0.00000354,0.00001400,0.00000486,0.0000005 7,0.00002214,0.00000684,-0.00000911,-0.00000457,-0.00000255,-0.0002667 6,-0.00030918,-0.00083270,0.00127536,0.00020915,0.00101456,-0.01088008 ,0.02430731,0.01228352,0.00791867,-0.01331450,-0.00691467,0.10932801,0 .10337504,-0.22055054,-0.08018992,-0.00192847,0.00356977,0.00087031,0. 00017946,0.00025580,0.00015074,-0.00045515,0.00011799,-0.00051548,0.00 011253,0.00009595,0.00006690,-0.00002599,0.00001214,-0.00009207,0.0000 0762,-0.00001284,0.00001486,-0.00007641,0.00000477,-0.00008626,0.00005 149,-0.00005339,0.00019645,-0.00002107,-0.00003414,-0.00002481,0.00000 333,0.00003328,0.00000625,0.00002129,-0.00003210,0.00003417,-0.0000094 8,-0.00000911,-0.00000219,0.00000001,-0.00001590,-0.00000078,-0.000006 23,0.00000186,-0.00000525,-0.00063041,-0.00070840,-0.00081522,-0.00098 162,-0.00150019,0.00141889,-0.00097841,0.00123584,0.00157534,0.0129034 1,-0.02044330,-0.01008476,-0.11154093,0.23803251,0.04183508,-0.0819596 1,-0.08258160,0.01885588,-0.03123682,-0.01070810,-0.00073893,0.0025784 3,0.00048662,-0.00010285,0.00062950,0.00015420,-0.00002927,-0.00041447 ,-0.00004314,0.00002164,-0.00007325,0.00000569,0.00000223,0.00008312,0 .00000389,-0.00006911,-0.00006596,0.00006914,0.00006120,-0.00005834,-0 .00006880,0.00003531,0.00010148,0.00021298,0.00000261,-0.00004092,0.00 000240,-0.00003469,0.00002581,-0.00002717,0.00002161,-0.00000804,0.000 00614,-0.00000198,0.00008263,0.00000348,-0.00000747,0.00001331,-0.0000 0247,-0.00097334,-0.00091478,-0.00129753,-0.00029538,0.00426916,-0.005 37083,-0.00399788,0.01025208,0.00452258,-0.00618235,0.00925384,0.00496 220,-0.04840231,0.08748284,0.08967032\\0.00001135,-0.00001335,-0.00000 753,0.00003812,0.00000396,0.00001095,-0.00002468,-0.00000552,-0.000053 33,0.00002516,-0.00000419,0.00006309,-0.00002493,-0.00000159,-0.000025 89,0.00000548,-0.00000251,0.00000903,-0.00000394,-0.00001786,0.0000265 7,0.00000081,0.00000864,0.00000286,-0.00000873,0.00000392,-0.00002349, -0.00000056,0.00000808,-0.00000272,-0.00000896,0.00000778,-0.00000270, -0.00001597,0.00000901,-0.00000173,-0.00000825,0.00001269,-0.00000365, -0.00000471,-0.00000677,0.00000610,0.00000469,-0.00000955,0.00000938,0 .00000566,-0.00000513,0.00000732,-0.00001335,0.00001145,-0.00000394,0. 00000732,0.00000104,-0.00000483,0.00000828,-0.00000104,-0.00000363,0.0 0000721,0.00000095,-0.00000184\\\@ The archive entry for this job was punched. WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 34 minutes 23.4 seconds. Elapsed time: 0 days 0 hours 2 minutes 53.0 seconds. File lengths (MBytes): RWF= 168 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 14 05:13:49 2021.