Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385032/Gau-99730.inp" -scrdir="/scratch/webmo-1704971/385032/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 99732. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 13-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB -------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) -------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=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=4,6=6,7=112,11=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; ----------------------------------------------------- C9H11ONBr(+1) 2-methylacetanilide arenium 3-bromo H2O ----------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 N 3 B9 2 A8 1 D7 0 C 10 B10 3 A9 2 D8 0 O 11 B11 10 A10 3 D9 0 C 11 B12 10 A11 3 D10 0 H 13 B13 11 A12 10 D11 0 H 13 B14 11 A13 10 D12 0 H 13 B15 11 A14 10 D13 0 H 10 B16 3 A15 2 D14 0 C 2 B17 3 A16 4 D15 0 H 18 B18 2 A17 3 D16 0 H 18 B19 2 A18 3 D17 0 H 18 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Br 1 B22 2 A21 3 D20 0 Variables: B1 1.47676 B2 1.38449 B3 1.40759 B4 1.40837 B5 1.35012 B6 1.08016 B7 1.08444 B8 1.08218 B9 1.40214 B10 1.38053 B11 1.22447 B12 1.50483 B13 1.12172 B14 1.12886 B15 1.11368 B16 1.00845 B17 1.4896 B18 1.08502 B19 1.09087 B20 1.09715 B21 1.0934 B22 2.01952 A1 118.43055 A2 119.53005 A3 123.37401 A4 119.43212 A5 122.30462 A6 119.23259 A7 117.96223 A8 120.83984 A9 123.83075 A10 121.50727 A11 114.75079 A12 111.15997 A13 108.64644 A14 108.47879 A15 118.12105 A16 122.46728 A17 111.5004 A18 110.19596 A19 110.64876 A20 110.41649 A21 108.06029 D1 -0.27508 D2 -4.20082 D3 5.20733 D4 177.49599 D5 -177.68236 D6 174.81205 D7 178.30502 D8 140.57143 D9 3.17731 D10 -175.83979 D11 -42.36195 D12 76.86849 D13 -164.11572 D14 -30.31647 D15 178.65209 D16 -166.6909 D17 -44.60204 D18 73.49503 D19 133.25751 D20 -115.751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4768 estimate D2E/DX2 ! ! R2 R(1,6) 1.4724 estimate D2E/DX2 ! ! R3 R(1,22) 1.0934 estimate D2E/DX2 ! ! R4 R(1,23) 2.0195 estimate D2E/DX2 ! ! R5 R(2,3) 1.3845 estimate D2E/DX2 ! ! R6 R(2,18) 1.4896 estimate D2E/DX2 ! ! R7 R(3,4) 1.4076 estimate D2E/DX2 ! ! R8 R(3,10) 1.4021 estimate D2E/DX2 ! ! R9 R(4,5) 1.4084 estimate D2E/DX2 ! ! R10 R(4,9) 1.0822 estimate D2E/DX2 ! ! R11 R(5,6) 1.3501 estimate D2E/DX2 ! ! R12 R(5,8) 1.0844 estimate D2E/DX2 ! ! R13 R(6,7) 1.0802 estimate D2E/DX2 ! ! R14 R(10,11) 1.3805 estimate D2E/DX2 ! ! R15 R(10,17) 1.0084 estimate D2E/DX2 ! ! R16 R(11,12) 1.2245 estimate D2E/DX2 ! ! R17 R(11,13) 1.5048 estimate D2E/DX2 ! ! R18 R(13,14) 1.1217 estimate D2E/DX2 ! ! R19 R(13,15) 1.1289 estimate D2E/DX2 ! ! R20 R(13,16) 1.1137 estimate D2E/DX2 ! ! R21 R(18,19) 1.085 estimate D2E/DX2 ! ! R22 R(18,20) 1.0909 estimate D2E/DX2 ! ! R23 R(18,21) 1.0971 estimate D2E/DX2 ! ! A1 A(2,1,6) 118.8405 estimate D2E/DX2 ! ! A2 A(2,1,22) 110.4165 estimate D2E/DX2 ! ! A3 A(2,1,23) 108.0603 estimate D2E/DX2 ! ! A4 A(6,1,22) 110.8729 estimate D2E/DX2 ! ! A5 A(6,1,23) 104.9467 estimate D2E/DX2 ! ! A6 A(22,1,23) 102.1832 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.4305 estimate D2E/DX2 ! ! A8 A(1,2,18) 119.0936 estimate D2E/DX2 ! ! A9 A(3,2,18) 122.4673 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.5301 estimate D2E/DX2 ! ! A11 A(2,3,10) 120.8398 estimate D2E/DX2 ! ! A12 A(4,3,10) 119.615 estimate D2E/DX2 ! ! A13 A(3,4,5) 123.374 estimate D2E/DX2 ! ! A14 A(3,4,9) 117.9622 estimate D2E/DX2 ! ! A15 A(5,4,9) 118.6566 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.4321 estimate D2E/DX2 ! ! A17 A(4,5,8) 119.2326 estimate D2E/DX2 ! ! A18 A(6,5,8) 121.2705 estimate D2E/DX2 ! ! A19 A(1,6,5) 120.1493 estimate D2E/DX2 ! ! A20 A(1,6,7) 117.5405 estimate D2E/DX2 ! ! A21 A(5,6,7) 122.3046 estimate D2E/DX2 ! ! A22 A(3,10,11) 123.8308 estimate D2E/DX2 ! ! A23 A(3,10,17) 118.121 estimate D2E/DX2 ! ! A24 A(11,10,17) 117.4496 estimate D2E/DX2 ! ! A25 A(10,11,12) 121.5073 estimate D2E/DX2 ! ! A26 A(10,11,13) 114.7508 estimate D2E/DX2 ! ! A27 A(12,11,13) 123.7341 estimate D2E/DX2 ! ! A28 A(11,13,14) 111.16 estimate D2E/DX2 ! ! A29 A(11,13,15) 108.6464 estimate D2E/DX2 ! ! A30 A(11,13,16) 108.4788 estimate D2E/DX2 ! ! A31 A(14,13,15) 108.4261 estimate D2E/DX2 ! ! A32 A(14,13,16) 110.5528 estimate D2E/DX2 ! ! A33 A(15,13,16) 109.5455 estimate D2E/DX2 ! ! A34 A(2,18,19) 111.5004 estimate D2E/DX2 ! ! A35 A(2,18,20) 110.196 estimate D2E/DX2 ! ! A36 A(2,18,21) 110.6488 estimate D2E/DX2 ! ! A37 A(19,18,20) 109.7154 estimate D2E/DX2 ! ! A38 A(19,18,21) 107.6757 estimate D2E/DX2 ! ! A39 A(20,18,21) 106.9702 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 3.5413 estimate D2E/DX2 ! ! D2 D(6,1,2,18) -175.4229 estimate D2E/DX2 ! ! D3 D(22,1,2,3) 133.2575 estimate D2E/DX2 ! ! D4 D(22,1,2,18) -45.7066 estimate D2E/DX2 ! ! D5 D(23,1,2,3) -115.751 estimate D2E/DX2 ! ! D6 D(23,1,2,18) 65.2848 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -2.61 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 178.2355 estimate D2E/DX2 ! ! D9 D(22,1,6,5) -132.1184 estimate D2E/DX2 ! ! D10 D(22,1,6,7) 48.7271 estimate D2E/DX2 ! ! D11 D(23,1,6,5) 118.2747 estimate D2E/DX2 ! ! D12 D(23,1,6,7) -60.8798 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -0.2751 estimate D2E/DX2 ! ! D14 D(1,2,3,10) 178.305 estimate D2E/DX2 ! ! D15 D(18,2,3,4) 178.6521 estimate D2E/DX2 ! ! D16 D(18,2,3,10) -2.7678 estimate D2E/DX2 ! ! D17 D(1,2,18,19) 12.2294 estimate D2E/DX2 ! ! D18 D(1,2,18,20) 134.3183 estimate D2E/DX2 ! ! D19 D(1,2,18,21) -107.5846 estimate D2E/DX2 ! ! D20 D(3,2,18,19) -166.6909 estimate D2E/DX2 ! ! D21 D(3,2,18,20) -44.602 estimate D2E/DX2 ! ! D22 D(3,2,18,21) 73.495 estimate D2E/DX2 ! ! D23 D(2,3,4,5) -4.2008 estimate D2E/DX2 ! ! D24 D(2,3,4,9) 174.812 estimate D2E/DX2 ! ! D25 D(10,3,4,5) 177.2015 estimate D2E/DX2 ! ! D26 D(10,3,4,9) -3.7856 estimate D2E/DX2 ! ! D27 D(2,3,10,11) 140.5714 estimate D2E/DX2 ! ! D28 D(2,3,10,17) -30.3165 estimate D2E/DX2 ! ! D29 D(4,3,10,11) -40.8497 estimate D2E/DX2 ! ! D30 D(4,3,10,17) 148.2624 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 5.2073 estimate D2E/DX2 ! ! D32 D(3,4,5,8) -177.6824 estimate D2E/DX2 ! ! D33 D(9,4,5,6) -173.7991 estimate D2E/DX2 ! ! D34 D(9,4,5,8) 3.3112 estimate D2E/DX2 ! ! D35 D(4,5,6,1) -1.6171 estimate D2E/DX2 ! ! D36 D(4,5,6,7) 177.496 estimate D2E/DX2 ! ! D37 D(8,5,6,1) -178.6667 estimate D2E/DX2 ! ! D38 D(8,5,6,7) 0.4463 estimate D2E/DX2 ! ! D39 D(3,10,11,12) 3.1773 estimate D2E/DX2 ! ! D40 D(3,10,11,13) -175.8398 estimate D2E/DX2 ! ! D41 D(17,10,11,12) 174.1218 estimate D2E/DX2 ! ! D42 D(17,10,11,13) -4.8953 estimate D2E/DX2 ! ! D43 D(10,11,13,14) -42.3619 estimate D2E/DX2 ! ! D44 D(10,11,13,15) 76.8685 estimate D2E/DX2 ! ! D45 D(10,11,13,16) -164.1157 estimate D2E/DX2 ! ! D46 D(12,11,13,14) 138.6457 estimate D2E/DX2 ! ! D47 D(12,11,13,15) -102.1238 estimate D2E/DX2 ! ! D48 D(12,11,13,16) 16.8919 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= 120 maximum allowed number of steps= 138. 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 1.476757 3 6 0 1.217516 0.000000 2.135905 4 6 0 2.410700 -0.005880 1.389188 5 6 0 2.444975 -0.098045 -0.015750 6 6 0 1.287330 -0.079668 -0.710258 7 1 0 1.261268 -0.107603 -1.789740 8 1 0 3.403904 -0.134831 -0.520830 9 1 0 3.346032 0.080682 1.926568 10 7 0 1.276710 0.035609 3.536345 11 6 0 2.183821 -0.686326 4.285893 12 8 0 3.047697 -1.374044 3.756650 13 6 0 2.002846 -0.572006 5.775417 14 1 0 1.785805 0.486420 6.076884 15 1 0 1.129124 -1.217042 6.083402 16 1 0 2.929695 -0.937952 6.272725 17 1 0 0.536079 0.508077 4.031533 18 6 0 -1.301441 -0.023531 2.201060 19 1 0 -2.124658 -0.252293 1.532298 20 1 0 -1.269495 -0.755572 3.009202 21 1 0 -1.506366 0.951614 2.660218 22 1 0 -0.702213 -0.746278 -0.381422 23 35 0 -0.834175 1.729347 -0.626088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476757 0.000000 3 C 2.458544 1.384493 0.000000 4 C 2.782328 2.412297 1.407589 0.000000 5 C 2.446991 2.866198 2.479090 1.408375 0.000000 6 C 1.472424 2.539016 2.848134 2.382242 1.350118 7 H 2.192155 3.503196 3.927363 3.381882 2.132673 8 H 3.446158 3.949063 3.443357 2.156676 1.084438 9 H 3.861878 3.377095 2.140306 1.082181 2.148591 10 N 3.759920 2.423460 1.402143 2.428567 3.741669 11 C 4.858909 3.623722 2.455043 2.984188 4.349530 12 O 5.028804 4.046525 2.804349 2.807582 4.027710 13 C 6.139546 4.776721 3.766959 4.441379 5.827326 14 H 6.352497 4.958515 4.011343 4.754718 6.155996 15 H 6.305862 4.896661 4.131796 5.014478 6.339028 16 H 6.986411 5.697734 4.574340 4.998704 6.362806 17 H 4.098632 2.659399 2.077476 3.280296 4.515724 18 C 2.557140 1.489603 2.519910 3.799926 4.353783 19 H 2.631684 2.140305 3.405602 4.544300 4.827192 20 H 3.352284 2.128590 2.742037 4.090271 4.835283 21 H 3.201791 2.138991 2.932577 4.227968 4.886274 22 H 1.093397 2.121996 3.252573 3.656976 3.233993 23 Br 2.019523 2.847533 3.850803 4.195422 3.803249 6 7 8 9 10 6 C 0.000000 7 H 1.080158 0.000000 8 H 2.125750 2.490335 0.000000 9 H 3.349151 4.265283 2.457549 0.000000 10 N 4.248181 5.328033 4.584176 2.622119 0.000000 11 C 5.112070 6.172467 4.989723 2.739608 1.380530 12 O 4.972682 5.963023 4.467591 2.356785 2.274214 13 C 6.543573 7.615590 6.465045 4.128413 2.431031 14 H 6.828926 7.906439 6.821585 4.452421 2.629970 15 H 6.890027 7.952024 7.068358 4.886516 2.842255 16 H 7.224684 8.275051 6.857278 4.483306 3.341848 17 H 4.836776 5.898490 5.418649 3.536860 1.008450 18 C 3.896237 4.743525 5.437035 4.656738 2.904023 19 H 4.086627 4.745668 5.898655 5.494976 3.958333 20 H 4.563835 5.463925 5.889576 4.813991 2.717906 21 H 4.497598 5.346387 5.950645 4.984228 3.058133 22 H 2.123861 2.499304 4.153733 4.732755 4.458294 23 Br 2.789338 3.019826 4.631150 5.168005 4.964920 11 12 13 14 15 11 C 0.000000 12 O 1.224474 0.000000 13 C 1.504826 2.410477 0.000000 14 H 2.177475 3.230663 1.121719 0.000000 15 H 2.150601 3.019826 1.128857 1.825666 0.000000 16 H 2.137087 2.556312 1.113678 1.837300 1.831882 17 H 2.050939 3.150581 2.521729 2.397028 2.745524 18 C 4.114958 4.812354 4.898487 4.981280 4.733360 19 H 5.131633 5.741021 5.928117 6.040752 5.677181 20 H 3.682408 4.424854 4.288807 4.504229 3.926453 21 H 4.352372 5.229755 4.933605 4.767431 4.833949 22 H 5.487861 5.619569 6.727138 7.029900 6.735679 23 Br 6.250707 6.626338 7.370494 7.303355 7.586370 16 17 18 19 20 16 H 0.000000 17 H 3.583760 0.000000 18 C 5.942822 2.647588 0.000000 19 H 6.963351 3.728788 1.085016 0.000000 20 H 5.321376 2.429418 1.090871 1.779280 0.000000 21 H 6.024890 2.499763 1.097145 1.761783 1.758516 22 H 7.583216 4.751942 2.747845 2.435097 3.437765 23 Br 8.299085 5.006249 3.359119 3.201698 4.424891 21 22 23 21 H 0.000000 22 H 3.575062 0.000000 23 Br 3.443329 2.491183 0.000000 Stoichiometry C9H11BrNO(1+) Framework group C1[X(C9H11BrNO)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333872 0.303473 0.788613 2 6 0 0.119015 -0.494859 0.528610 3 6 0 -0.980398 0.139095 -0.024757 4 6 0 -0.914123 1.514528 -0.316474 5 6 0 0.194872 2.321720 0.003043 6 6 0 1.302176 1.751630 0.524288 7 1 0 2.192716 2.320001 0.749309 8 1 0 0.159138 3.382632 -0.218751 9 1 0 -1.755024 1.966187 -0.826381 10 7 0 -2.147548 -0.577486 -0.325221 11 6 0 -3.422846 -0.089722 -0.121351 12 8 0 -3.614815 1.046835 0.291835 13 6 0 -4.526818 -1.066723 -0.423374 14 1 0 -4.318405 -1.633700 -1.368548 15 1 0 -4.597968 -1.805248 0.427411 16 1 0 -5.483539 -0.503051 -0.508451 17 1 0 -2.056584 -1.549129 -0.579401 18 6 0 0.110797 -1.939907 0.890114 19 1 0 0.960499 -2.198789 1.513208 20 1 0 -0.815617 -2.193477 1.407276 21 1 0 0.155842 -2.564378 -0.010849 22 1 0 1.717220 0.098898 1.791963 23 35 0 2.814108 -0.408218 -0.386491 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5538708 0.3406206 0.2966491 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 442 symmetry adapted cartesian basis functions of A symmetry. There are 416 symmetry adapted basis functions of A symmetry. 416 basis functions, 650 primitive gaussians, 442 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 962.0716673615 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 23. 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 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 416 RedAO= T EigKep= 1.74D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 7.58D-07 NBFU= 415 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10898508. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1290. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1309 1123. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1290. Iteration 1 A^-1*A deviation from orthogonality is 5.86D-15 for 1304 1220. Error on total polarization charges = 0.01408 SCF Done: E(RB3LYP) = -3053.64532158 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 2.0016 ********************************************************************** 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.85549 -62.50935 -56.32994 -56.32494 -56.32489 Alpha occ. eigenvalues -- -19.12951 -14.38368 -10.31184 -10.28859 -10.27858 Alpha occ. eigenvalues -- -10.27659 -10.27118 -10.25824 -10.23182 -10.20476 Alpha occ. eigenvalues -- -10.19656 -8.72734 -6.56048 -6.54469 -6.54447 Alpha occ. eigenvalues -- -2.67018 -2.66587 -2.66568 -2.65317 -2.65316 Alpha occ. eigenvalues -- -1.08018 -0.98620 -0.92772 -0.85382 -0.83715 Alpha occ. eigenvalues -- -0.78652 -0.75645 -0.73931 -0.68674 -0.65335 Alpha occ. eigenvalues -- -0.62184 -0.58476 -0.54825 -0.53623 -0.51235 Alpha occ. eigenvalues -- -0.50631 -0.48336 -0.47225 -0.46201 -0.45073 Alpha occ. eigenvalues -- -0.44525 -0.43967 -0.41987 -0.41254 -0.40763 Alpha occ. eigenvalues -- -0.40330 -0.38080 -0.34551 -0.32505 -0.31964 Alpha occ. eigenvalues -- -0.29708 -0.28235 Alpha virt. eigenvalues -- -0.18007 -0.06694 -0.05389 -0.01499 -0.00931 Alpha virt. eigenvalues -- 0.00405 0.01208 0.02699 0.03079 0.03527 Alpha virt. eigenvalues -- 0.03790 0.04170 0.05105 0.05176 0.05918 Alpha virt. eigenvalues -- 0.06326 0.06611 0.06775 0.07217 0.07681 Alpha virt. eigenvalues -- 0.08051 0.08673 0.09354 0.10075 0.10252 Alpha virt. eigenvalues -- 0.10468 0.11317 0.12010 0.13278 0.13596 Alpha virt. eigenvalues -- 0.14108 0.14432 0.15095 0.15437 0.15698 Alpha virt. eigenvalues -- 0.16132 0.16331 0.17335 0.17453 0.17818 Alpha virt. eigenvalues -- 0.18444 0.18787 0.19183 0.19727 0.20267 Alpha virt. eigenvalues -- 0.20457 0.20859 0.21595 0.21868 0.22621 Alpha virt. eigenvalues -- 0.23141 0.23858 0.24282 0.24549 0.24965 Alpha virt. eigenvalues -- 0.25093 0.25601 0.26352 0.26963 0.27473 Alpha virt. eigenvalues -- 0.28231 0.28473 0.29544 0.29919 0.30710 Alpha virt. eigenvalues -- 0.30947 0.32065 0.32819 0.33441 0.34480 Alpha virt. eigenvalues -- 0.34965 0.35215 0.36711 0.37120 0.38094 Alpha virt. eigenvalues -- 0.39392 0.41501 0.41928 0.42477 0.43225 Alpha virt. eigenvalues -- 0.43368 0.44922 0.46205 0.46917 0.46979 Alpha virt. eigenvalues -- 0.47976 0.49269 0.50075 0.50837 0.51692 Alpha virt. eigenvalues -- 0.52593 0.53798 0.54344 0.55342 0.56298 Alpha virt. eigenvalues -- 0.56570 0.56804 0.57717 0.58528 0.59453 Alpha virt. eigenvalues -- 0.59886 0.60631 0.61536 0.62052 0.62575 Alpha virt. eigenvalues -- 0.63542 0.64359 0.65090 0.66088 0.66776 Alpha virt. eigenvalues -- 0.67533 0.67884 0.68671 0.69506 0.70469 Alpha virt. eigenvalues -- 0.71322 0.72719 0.73343 0.74150 0.74880 Alpha virt. eigenvalues -- 0.76037 0.77150 0.78036 0.79218 0.79777 Alpha virt. eigenvalues -- 0.80632 0.81079 0.82060 0.82314 0.83332 Alpha virt. eigenvalues -- 0.85405 0.86684 0.88048 0.90722 0.92102 Alpha virt. eigenvalues -- 0.93392 0.95063 0.97048 0.97999 1.00950 Alpha virt. eigenvalues -- 1.01834 1.03941 1.04438 1.06137 1.06997 Alpha virt. eigenvalues -- 1.07598 1.08636 1.09836 1.11566 1.12898 Alpha virt. eigenvalues -- 1.13660 1.15155 1.16247 1.17304 1.18251 Alpha virt. eigenvalues -- 1.21106 1.21424 1.22461 1.24060 1.24359 Alpha virt. eigenvalues -- 1.25656 1.27194 1.27955 1.28465 1.30129 Alpha virt. eigenvalues -- 1.31372 1.32946 1.34750 1.37726 1.39213 Alpha virt. eigenvalues -- 1.40983 1.41460 1.43390 1.44387 1.46595 Alpha virt. eigenvalues -- 1.49630 1.51409 1.52524 1.54124 1.55247 Alpha virt. eigenvalues -- 1.57588 1.58840 1.63449 1.66193 1.66476 Alpha virt. eigenvalues -- 1.70221 1.70958 1.74419 1.75205 1.76495 Alpha virt. eigenvalues -- 1.79408 1.80559 1.82739 1.83950 1.86402 Alpha virt. eigenvalues -- 1.86683 1.88767 1.89444 1.90419 1.91767 Alpha virt. eigenvalues -- 1.93066 1.94825 1.96119 1.98359 1.99506 Alpha virt. eigenvalues -- 2.01833 2.05931 2.06907 2.08598 2.11161 Alpha virt. eigenvalues -- 2.14030 2.15070 2.16431 2.19742 2.20287 Alpha virt. eigenvalues -- 2.21281 2.23603 2.25202 2.25745 2.28194 Alpha virt. eigenvalues -- 2.28642 2.30432 2.33711 2.35543 2.38585 Alpha virt. eigenvalues -- 2.40368 2.41930 2.49036 2.51623 2.54689 Alpha virt. eigenvalues -- 2.59200 2.62478 2.64003 2.65162 2.66216 Alpha virt. eigenvalues -- 2.66948 2.68533 2.72292 2.73476 2.74830 Alpha virt. eigenvalues -- 2.77766 2.80298 2.82127 2.84818 2.86232 Alpha virt. eigenvalues -- 2.88221 2.89287 2.91915 2.94978 2.96706 Alpha virt. eigenvalues -- 2.99482 3.03127 3.06880 3.08679 3.12164 Alpha virt. eigenvalues -- 3.14310 3.14547 3.14874 3.16756 3.20297 Alpha virt. eigenvalues -- 3.21852 3.22235 3.23500 3.25778 3.28121 Alpha virt. eigenvalues -- 3.30371 3.31686 3.33998 3.35993 3.36771 Alpha virt. eigenvalues -- 3.38011 3.40091 3.40735 3.42213 3.44473 Alpha virt. eigenvalues -- 3.45770 3.47026 3.48683 3.50304 3.51200 Alpha virt. eigenvalues -- 3.51563 3.52386 3.54841 3.55166 3.56211 Alpha virt. eigenvalues -- 3.58770 3.59397 3.60542 3.63977 3.65844 Alpha virt. eigenvalues -- 3.68273 3.68765 3.71811 3.73950 3.75120 Alpha virt. eigenvalues -- 3.77002 3.79617 3.82579 3.84307 3.87963 Alpha virt. eigenvalues -- 3.89500 3.93172 3.94990 3.96462 4.03536 Alpha virt. eigenvalues -- 4.10917 4.13847 4.18485 4.20715 4.20879 Alpha virt. eigenvalues -- 4.28955 4.30161 4.33972 4.48435 4.53395 Alpha virt. eigenvalues -- 4.64719 4.79474 4.99193 5.02531 5.06314 Alpha virt. eigenvalues -- 5.08800 5.12537 5.13648 5.30755 5.39467 Alpha virt. eigenvalues -- 5.42317 5.62371 6.05563 6.20543 6.22873 Alpha virt. eigenvalues -- 6.29315 6.31642 6.36564 6.82317 6.86603 Alpha virt. eigenvalues -- 6.88273 7.04925 7.21895 7.26566 7.55734 Alpha virt. eigenvalues -- 7.59725 7.73557 23.60863 23.84392 23.86942 Alpha virt. eigenvalues -- 23.92194 23.98535 24.01436 24.04839 24.12076 Alpha virt. eigenvalues -- 24.19571 35.68683 48.07987 50.00879 289.75990 Alpha virt. eigenvalues -- 289.79852 289.966071020.91863 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.599951 1.006685 -1.301713 -0.428266 -0.350410 0.175035 2 C 1.006685 8.053992 -0.502127 -1.825072 0.005236 -0.498309 3 C -1.301713 -0.502127 8.198629 0.407239 -0.610205 0.157092 4 C -0.428266 -1.825072 0.407239 6.771742 0.266455 0.232598 5 C -0.350410 0.005236 -0.610205 0.266455 5.949294 0.273290 6 C 0.175035 -0.498309 0.157092 0.232598 0.273290 5.579485 7 H -0.021691 0.000603 -0.004397 0.009681 -0.024245 0.395764 8 H 0.001341 0.005948 0.013471 -0.041604 0.410181 -0.036556 9 H 0.003013 -0.011370 -0.105354 0.451076 0.007216 0.012234 10 N -0.002780 -0.235396 0.122940 0.106960 0.019314 -0.002007 11 C 0.005031 -0.105929 -0.019514 0.080592 -0.041600 0.038555 12 O 0.002128 -0.036675 -0.109177 0.084440 -0.010270 0.006201 13 C 0.011565 -0.042029 -0.121869 0.062860 -0.007643 0.008216 14 H -0.000602 -0.005433 0.011727 0.004932 0.000136 -0.000100 15 H 0.000887 0.009668 -0.011575 -0.004285 -0.000758 0.000062 16 H 0.000077 0.000735 -0.001116 -0.000011 0.000045 0.000021 17 H -0.004789 -0.002178 -0.044909 0.021521 -0.000931 0.003112 18 C -0.029846 -0.151839 -0.421205 -0.207128 0.132939 -0.208667 19 H -0.039268 -0.093836 0.066468 0.012504 0.000846 0.008299 20 H 0.023401 0.013396 -0.073831 -0.007820 0.001148 -0.003985 21 H 0.026978 0.059023 -0.068538 -0.016293 -0.001553 0.001413 22 H 0.385272 -0.014702 -0.011651 0.003443 0.011048 -0.041412 23 Br 0.154620 -0.060214 0.080884 -0.004408 0.052499 -0.000617 7 8 9 10 11 12 1 C -0.021691 0.001341 0.003013 -0.002780 0.005031 0.002128 2 C 0.000603 0.005948 -0.011370 -0.235396 -0.105929 -0.036675 3 C -0.004397 0.013471 -0.105354 0.122940 -0.019514 -0.109177 4 C 0.009681 -0.041604 0.451076 0.106960 0.080592 0.084440 5 C -0.024245 0.410181 0.007216 0.019314 -0.041600 -0.010270 6 C 0.395764 -0.036556 0.012234 -0.002007 0.038555 0.006201 7 H 0.476823 -0.004787 -0.000183 0.000109 -0.000224 0.000016 8 H -0.004787 0.505702 -0.004436 -0.000255 0.000380 -0.000108 9 H -0.000183 -0.004436 0.473317 -0.000474 0.000578 -0.008045 10 N 0.000109 -0.000255 -0.000474 6.704624 0.389227 -0.071341 11 C -0.000224 0.000380 0.000578 0.389227 4.904172 0.382313 12 O 0.000016 -0.000108 -0.008045 -0.071341 0.382313 8.275129 13 C -0.000001 -0.000037 -0.001630 -0.074753 -0.034195 0.019757 14 H -0.000000 0.000000 -0.000027 0.006985 -0.030188 0.001715 15 H 0.000000 -0.000000 0.000022 -0.000971 -0.021998 -0.000837 16 H -0.000000 0.000000 -0.000004 0.004191 -0.080429 0.002884 17 H -0.000003 0.000015 -0.000161 0.374185 -0.015872 0.005662 18 C 0.001269 -0.000061 0.000484 0.004482 -0.030963 -0.006136 19 H -0.000031 -0.000000 0.000009 0.000263 0.000305 0.000024 20 H 0.000005 0.000002 -0.000023 0.015242 -0.001629 -0.000491 21 H 0.000005 -0.000003 0.000020 -0.001571 0.002074 0.000012 22 H -0.003782 -0.000238 0.000019 -0.000225 0.000218 0.000025 23 Br -0.004350 -0.000710 -0.000362 0.000402 -0.001596 -0.000178 13 14 15 16 17 18 1 C 0.011565 -0.000602 0.000887 0.000077 -0.004789 -0.029846 2 C -0.042029 -0.005433 0.009668 0.000735 -0.002178 -0.151839 3 C -0.121869 0.011727 -0.011575 -0.001116 -0.044909 -0.421205 4 C 0.062860 0.004932 -0.004285 -0.000011 0.021521 -0.207128 5 C -0.007643 0.000136 -0.000758 0.000045 -0.000931 0.132939 6 C 0.008216 -0.000100 0.000062 0.000021 0.003112 -0.208667 7 H -0.000001 -0.000000 0.000000 -0.000000 -0.000003 0.001269 8 H -0.000037 0.000000 -0.000000 0.000000 0.000015 -0.000061 9 H -0.001630 -0.000027 0.000022 -0.000004 -0.000161 0.000484 10 N -0.074753 0.006985 -0.000971 0.004191 0.374185 0.004482 11 C -0.034195 -0.030188 -0.021998 -0.080429 -0.015872 -0.030963 12 O 0.019757 0.001715 -0.000837 0.002884 0.005662 -0.006136 13 C 5.606678 0.377973 0.391401 0.450342 0.013689 -0.025921 14 H 0.377973 0.509060 -0.023966 -0.021459 0.002569 -0.000351 15 H 0.391401 -0.023966 0.504656 -0.019780 -0.000078 -0.002214 16 H 0.450342 -0.021459 -0.019780 0.502149 -0.000343 -0.000041 17 H 0.013689 0.002569 -0.000078 -0.000343 0.368338 -0.011532 18 C -0.025921 -0.000351 -0.002214 -0.000041 -0.011532 6.443439 19 H 0.000108 -0.000001 -0.000002 0.000000 0.000074 0.417564 20 H 0.000225 0.000053 -0.000138 -0.000006 -0.004682 0.405603 21 H -0.000575 0.000023 0.000020 -0.000001 0.001902 0.356297 22 H 0.000035 -0.000000 -0.000000 0.000000 0.000005 0.014375 23 Br -0.002023 -0.000021 0.000024 -0.000002 -0.000150 -0.060014 19 20 21 22 23 1 C -0.039268 0.023401 0.026978 0.385272 0.154620 2 C -0.093836 0.013396 0.059023 -0.014702 -0.060214 3 C 0.066468 -0.073831 -0.068538 -0.011651 0.080884 4 C 0.012504 -0.007820 -0.016293 0.003443 -0.004408 5 C 0.000846 0.001148 -0.001553 0.011048 0.052499 6 C 0.008299 -0.003985 0.001413 -0.041412 -0.000617 7 H -0.000031 0.000005 0.000005 -0.003782 -0.004350 8 H -0.000000 0.000002 -0.000003 -0.000238 -0.000710 9 H 0.000009 -0.000023 0.000020 0.000019 -0.000362 10 N 0.000263 0.015242 -0.001571 -0.000225 0.000402 11 C 0.000305 -0.001629 0.002074 0.000218 -0.001596 12 O 0.000024 -0.000491 0.000012 0.000025 -0.000178 13 C 0.000108 0.000225 -0.000575 0.000035 -0.002023 14 H -0.000001 0.000053 0.000023 -0.000000 -0.000021 15 H -0.000002 -0.000138 0.000020 -0.000000 0.000024 16 H 0.000000 -0.000006 -0.000001 0.000000 -0.000002 17 H 0.000074 -0.004682 0.001902 0.000005 -0.000150 18 C 0.417564 0.405603 0.356297 0.014375 -0.060014 19 H 0.484881 -0.014551 -0.017654 0.001223 -0.002389 20 H -0.014551 0.478914 -0.025848 -0.000513 0.001957 21 H -0.017654 -0.025848 0.472487 0.000350 -0.000973 22 H 0.001223 -0.000513 0.000350 0.461556 -0.033701 23 Br -0.002389 0.001957 -0.000973 -0.033701 34.841319 Mulliken charges: 1 1 C -0.216620 2 C 0.429825 3 C 0.348730 4 C 0.018845 5 C -0.082030 6 C -0.099727 7 H 0.179418 8 H 0.151752 9 H 0.184082 10 N -0.359151 11 C 0.580692 12 O -0.537047 13 C -0.632177 14 H 0.166972 15 H 0.179863 16 H 0.162749 17 H 0.294557 18 C -0.620536 19 H 0.175166 20 H 0.193572 21 H 0.212405 22 H 0.228654 23 Br 0.040005 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012035 2 C 0.429825 3 C 0.348730 4 C 0.202928 5 C 0.069722 6 C 0.079691 10 N -0.064594 11 C 0.580692 12 O -0.537047 13 C -0.122593 18 C -0.039393 23 Br 0.040005 Electronic spatial extent (au): = 3425.5435 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3380 Y= -1.6279 Z= 0.7006 Tot= 1.8042 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.1373 YY= -61.8532 ZZ= -76.6725 XY= 16.6974 XZ= 9.9629 YZ= -1.6113 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0837 YY= 7.3678 ZZ= -7.4515 XY= 16.6974 XZ= 9.9629 YZ= -1.6113 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 62.2771 YYY= 4.2030 ZZZ= -5.1679 XYY= 28.1716 XXY= -54.3369 XXZ= -23.2948 XZZ= 29.3748 YZZ= -9.3728 YYZ= -6.0335 XYZ= 8.7307 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2821.8039 YYYY= -669.9043 ZZZZ= -209.4127 XXXY= 171.5332 XXXZ= 37.4782 YYYX= 6.3463 YYYZ= -6.2648 ZZZX= -17.3890 ZZZY= 2.1287 XXYY= -615.1577 XXZZ= -515.2813 YYZZ= -161.5878 XXYZ= 5.0657 YYXZ= 9.8614 ZZXY= -7.3301 N-N= 9.620716673615D+02 E-N=-9.173888621148D+03 KE= 3.048631960865D+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 0.000842766 -0.000867393 -0.001640146 2 6 -0.000305267 -0.000099082 0.002851863 3 6 -0.002316417 0.000342628 0.000334512 4 6 0.001812843 0.000042060 0.002027010 5 6 0.006825536 -0.000023371 0.000209314 6 6 -0.005713251 0.000326084 -0.000736580 7 1 0.000116076 -0.000012620 -0.001020863 8 1 -0.002043931 0.000011947 0.001077004 9 1 -0.001010147 -0.000086402 -0.000814871 10 7 0.000990834 -0.000853309 -0.002347356 11 6 0.002399454 -0.001979183 -0.002295535 12 8 -0.003215872 0.002604127 0.002096377 13 6 -0.004431540 -0.000426931 0.014370576 14 1 0.003622636 -0.018049253 -0.003605281 15 1 0.016471451 0.012159380 -0.004225136 16 1 -0.014793399 0.005714926 -0.005699779 17 1 -0.000838429 0.000596097 0.000199776 18 6 0.002839058 0.002382838 -0.000922219 19 1 -0.001544623 -0.000614550 -0.000624947 20 1 -0.000076529 -0.001067269 0.000714698 21 1 0.000079531 -0.000611898 -0.000330931 22 1 0.000357180 0.000260943 0.000367376 23 35 -0.000067960 0.000250232 0.000015136 ------------------------------------------------------------------- Cartesian Forces: Max 0.018049253 RMS 0.004627722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020849308 RMS 0.003250104 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00702 0.00903 0.01187 0.01198 0.01346 Eigenvalues --- 0.01663 0.01765 0.01853 0.01915 0.01949 Eigenvalues --- 0.01983 0.02087 0.02152 0.02414 0.04799 Eigenvalues --- 0.07200 0.07242 0.07348 0.07468 0.07661 Eigenvalues --- 0.12042 0.13467 0.15900 0.15979 0.15998 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17662 0.22023 0.22031 Eigenvalues --- 0.22850 0.24548 0.24991 0.24996 0.24997 Eigenvalues --- 0.25000 0.30682 0.31390 0.31876 0.32214 Eigenvalues --- 0.33493 0.33796 0.34000 0.34423 0.34712 Eigenvalues --- 0.34803 0.35395 0.35463 0.35732 0.35975 Eigenvalues --- 0.42587 0.43450 0.45267 0.46233 0.46921 Eigenvalues --- 0.49006 0.53673 0.93428 RFO step: Lambda=-3.64678474D-03 EMin= 7.02103229D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01187327 RMS(Int)= 0.00009679 Iteration 2 RMS(Cart)= 0.00013841 RMS(Int)= 0.00001445 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79067 0.00088 0.00000 0.00211 0.00211 2.79277 R2 2.78248 -0.00122 0.00000 -0.00327 -0.00327 2.77921 R3 2.06622 -0.00054 0.00000 -0.00154 -0.00154 2.06468 R4 3.81635 0.00024 0.00000 0.00170 0.00170 3.81805 R5 2.61631 -0.00123 0.00000 -0.00291 -0.00291 2.61340 R6 2.81494 -0.00171 0.00000 -0.00504 -0.00504 2.80990 R7 2.65996 0.00080 0.00000 0.00169 0.00170 2.66165 R8 2.64967 -0.00149 0.00000 -0.00326 -0.00326 2.64640 R9 2.66144 0.00086 0.00000 0.00223 0.00223 2.66367 R10 2.04503 -0.00128 0.00000 -0.00356 -0.00356 2.04147 R11 2.55135 0.00489 0.00000 0.00917 0.00917 2.56053 R12 2.04929 -0.00231 0.00000 -0.00644 -0.00644 2.04285 R13 2.04120 0.00102 0.00000 0.00280 0.00280 2.04400 R14 2.60882 0.00035 0.00000 0.00070 0.00070 2.60953 R15 1.90569 0.00099 0.00000 0.00213 0.00213 1.90783 R16 2.31392 -0.00464 0.00000 -0.00495 -0.00495 2.30897 R17 2.84371 0.00069 0.00000 0.00215 0.00215 2.84586 R18 2.11974 -0.01869 0.00000 -0.05887 -0.05887 2.06087 R19 2.13323 -0.02085 0.00000 -0.06715 -0.06715 2.06608 R20 2.10455 -0.01674 0.00000 -0.05138 -0.05138 2.05316 R21 2.05038 0.00168 0.00000 0.00471 0.00471 2.05509 R22 2.06145 0.00123 0.00000 0.00351 0.00351 2.06496 R23 2.07330 -0.00069 0.00000 -0.00199 -0.00199 2.07131 A1 2.07416 0.00028 0.00000 0.00068 0.00068 2.07483 A2 1.92713 -0.00021 0.00000 -0.00107 -0.00107 1.92606 A3 1.88601 -0.00019 0.00000 -0.00123 -0.00122 1.88478 A4 1.93510 0.00003 0.00000 0.00092 0.00092 1.93602 A5 1.83166 -0.00006 0.00000 -0.00047 -0.00047 1.83119 A6 1.78343 0.00014 0.00000 0.00122 0.00122 1.78465 A7 2.06700 0.00028 0.00000 -0.00012 -0.00012 2.06688 A8 2.07858 -0.00031 0.00000 -0.00061 -0.00061 2.07797 A9 2.13746 0.00003 0.00000 0.00072 0.00073 2.13818 A10 2.08619 0.00085 0.00000 0.00255 0.00255 2.08875 A11 2.10905 -0.00003 0.00000 0.00033 0.00033 2.10938 A12 2.08768 -0.00082 0.00000 -0.00281 -0.00281 2.08486 A13 2.15328 -0.00037 0.00000 -0.00114 -0.00113 2.15215 A14 2.05883 0.00039 0.00000 0.00183 0.00183 2.06066 A15 2.07095 -0.00002 0.00000 -0.00071 -0.00071 2.07023 A16 2.08448 -0.00084 0.00000 -0.00208 -0.00208 2.08240 A17 2.08100 0.00042 0.00000 0.00111 0.00110 2.08210 A18 2.11657 0.00042 0.00000 0.00111 0.00111 2.11768 A19 2.09700 -0.00019 0.00000 0.00041 0.00041 2.09741 A20 2.05147 0.00024 0.00000 0.00069 0.00069 2.05216 A21 2.13462 -0.00005 0.00000 -0.00108 -0.00108 2.13354 A22 2.16125 -0.00029 0.00000 -0.00123 -0.00123 2.16002 A23 2.06160 -0.00017 0.00000 -0.00120 -0.00120 2.06040 A24 2.04988 0.00046 0.00000 0.00269 0.00269 2.05257 A25 2.12070 -0.00065 0.00000 -0.00258 -0.00258 2.11813 A26 2.00278 0.00155 0.00000 0.00612 0.00612 2.00890 A27 2.15957 -0.00090 0.00000 -0.00354 -0.00354 2.15603 A28 1.94011 0.00144 0.00000 0.00907 0.00901 1.94912 A29 1.89624 0.00154 0.00000 0.00908 0.00903 1.90527 A30 1.89331 0.00229 0.00000 0.01403 0.01396 1.90727 A31 1.89239 -0.00151 0.00000 -0.00934 -0.00938 1.88301 A32 1.92951 -0.00183 0.00000 -0.01061 -0.01068 1.91883 A33 1.91193 -0.00192 0.00000 -0.01228 -0.01234 1.89959 A34 1.94605 0.00064 0.00000 0.00382 0.00382 1.94987 A35 1.92328 -0.00016 0.00000 -0.00149 -0.00149 1.92180 A36 1.93119 -0.00000 0.00000 0.00054 0.00054 1.93173 A37 1.91490 -0.00045 0.00000 -0.00377 -0.00377 1.91113 A38 1.87930 -0.00017 0.00000 -0.00011 -0.00012 1.87918 A39 1.86698 0.00012 0.00000 0.00087 0.00087 1.86786 D1 0.06181 -0.00006 0.00000 -0.00270 -0.00270 0.05911 D2 -3.06171 -0.00006 0.00000 -0.00249 -0.00249 -3.06419 D3 2.32578 0.00003 0.00000 -0.00180 -0.00180 2.32398 D4 -0.79773 0.00003 0.00000 -0.00159 -0.00159 -0.79932 D5 -2.02024 -0.00001 0.00000 -0.00153 -0.00153 -2.02177 D6 1.13944 -0.00001 0.00000 -0.00132 -0.00132 1.13811 D7 -0.04555 0.00008 0.00000 0.00237 0.00237 -0.04319 D8 3.11080 0.00004 0.00000 0.00099 0.00099 3.11178 D9 -2.30590 0.00010 0.00000 0.00237 0.00237 -2.30353 D10 0.85045 0.00006 0.00000 0.00099 0.00099 0.85144 D11 2.06428 -0.00004 0.00000 0.00082 0.00082 2.06510 D12 -1.06255 -0.00009 0.00000 -0.00056 -0.00056 -1.06311 D13 -0.00480 0.00003 0.00000 0.00052 0.00052 -0.00429 D14 3.11201 0.00009 0.00000 0.00407 0.00407 3.11608 D15 3.11807 0.00003 0.00000 0.00028 0.00028 3.11835 D16 -0.04831 0.00009 0.00000 0.00384 0.00384 -0.04447 D17 0.21344 0.00016 0.00000 0.00243 0.00243 0.21588 D18 2.34430 -0.00008 0.00000 -0.00080 -0.00080 2.34350 D19 -1.87771 -0.00005 0.00000 -0.00031 -0.00031 -1.87802 D20 -2.90931 0.00015 0.00000 0.00266 0.00266 -2.90664 D21 -0.77845 -0.00009 0.00000 -0.00057 -0.00057 -0.77902 D22 1.28273 -0.00005 0.00000 -0.00008 -0.00008 1.28265 D23 -0.07332 0.00004 0.00000 0.00229 0.00230 -0.07102 D24 3.05105 -0.00000 0.00000 0.00117 0.00117 3.05221 D25 3.09275 -0.00004 0.00000 -0.00126 -0.00125 3.09150 D26 -0.06607 -0.00007 0.00000 -0.00238 -0.00238 -0.06845 D27 2.45343 -0.00002 0.00000 -0.00115 -0.00115 2.45229 D28 -0.52912 -0.00008 0.00000 -0.00328 -0.00328 -0.53240 D29 -0.71296 0.00007 0.00000 0.00248 0.00248 -0.71048 D30 2.58767 0.00000 0.00000 0.00035 0.00034 2.58801 D31 0.09089 -0.00011 0.00000 -0.00287 -0.00287 0.08801 D32 -3.10114 -0.00001 0.00000 0.00010 0.00010 -3.10104 D33 -3.03337 -0.00007 0.00000 -0.00176 -0.00176 -3.03513 D34 0.05779 0.00002 0.00000 0.00121 0.00121 0.05900 D35 -0.02822 0.00000 0.00000 0.00031 0.00031 -0.02791 D36 3.09789 0.00005 0.00000 0.00178 0.00177 3.09966 D37 -3.11832 -0.00009 0.00000 -0.00272 -0.00272 -3.12104 D38 0.00779 -0.00005 0.00000 -0.00126 -0.00126 0.00653 D39 0.05545 -0.00002 0.00000 -0.00118 -0.00118 0.05428 D40 -3.06898 -0.00002 0.00000 -0.00180 -0.00180 -3.07078 D41 3.03900 -0.00000 0.00000 0.00062 0.00062 3.03962 D42 -0.08544 -0.00001 0.00000 -0.00000 -0.00000 -0.08544 D43 -0.73936 0.00004 0.00000 -0.00086 -0.00085 -0.74021 D44 1.34161 0.00002 0.00000 -0.00114 -0.00115 1.34046 D45 -2.86436 -0.00010 0.00000 -0.00268 -0.00268 -2.86704 D46 2.41982 0.00003 0.00000 -0.00151 -0.00150 2.41832 D47 -1.78240 0.00001 0.00000 -0.00179 -0.00180 -1.78420 D48 0.29482 -0.00011 0.00000 -0.00333 -0.00333 0.29149 Item Value Threshold Converged? Maximum Force 0.020849 0.000450 NO RMS Force 0.003250 0.000300 NO Maximum Displacement 0.070277 0.001800 NO RMS Displacement 0.011849 0.001200 NO Predicted change in Energy=-1.845131D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000316 -0.002461 -0.000987 2 6 0 -0.001477 0.001796 1.476877 3 6 0 1.213968 0.003582 2.136613 4 6 0 2.410626 -0.003914 1.393790 5 6 0 2.448373 -0.096935 -0.012184 6 6 0 1.286719 -0.080700 -0.709499 7 1 0 1.262065 -0.110899 -1.790437 8 1 0 3.404958 -0.135103 -0.514291 9 1 0 3.343402 0.082756 1.931806 10 7 0 1.271967 0.038270 3.535398 11 6 0 2.179900 -0.684369 4.283958 12 8 0 3.040451 -1.369407 3.751883 13 6 0 2.007648 -0.575938 5.776105 14 1 0 1.799022 0.449231 6.084067 15 1 0 1.163726 -1.198061 6.086119 16 1 0 2.907437 -0.934807 6.268090 17 1 0 0.530239 0.512321 4.029728 18 6 0 -1.301897 -0.019777 2.197584 19 1 0 -2.128118 -0.253198 1.530091 20 1 0 -1.270026 -0.751689 3.008354 21 1 0 -1.507933 0.955416 2.653612 22 1 0 -0.699919 -0.750770 -0.379724 23 35 0 -0.836296 1.725336 -0.630997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477872 0.000000 3 C 2.458113 1.382953 0.000000 4 C 2.784780 2.413540 1.408486 0.000000 5 C 2.449905 2.868591 2.480159 1.409554 0.000000 6 C 1.470694 2.538995 2.848289 2.385978 1.354974 7 H 2.192236 3.504936 3.929013 3.386730 2.137687 8 H 3.445673 3.948074 3.441942 2.155616 1.081029 9 H 3.862535 3.376645 2.140726 1.080298 2.147664 10 N 3.758294 2.420846 1.400416 2.425862 3.739993 11 C 4.855547 3.620626 2.453037 2.978141 4.344421 12 O 5.019462 4.038462 2.798257 2.796757 4.017205 13 C 6.142723 4.780556 3.769837 4.437824 5.824772 14 H 6.361388 4.966709 4.015381 4.751642 6.155017 15 H 6.311564 4.903311 4.128567 4.999869 6.328672 16 H 6.972944 5.682845 4.562621 4.987201 6.352527 17 H 4.097863 2.657142 2.076098 3.278799 4.515250 18 C 2.555342 1.486935 2.516711 3.798573 4.353568 19 H 2.633876 2.142535 3.406368 4.547628 4.831905 20 H 3.351305 2.126589 2.738720 4.088176 4.835167 21 H 3.199881 2.136236 2.929508 4.226413 4.885312 22 H 1.092583 2.121590 3.250225 3.657682 3.236407 23 Br 2.020424 2.847919 3.850673 4.199115 3.806922 6 7 8 9 10 6 C 0.000000 7 H 1.081641 0.000000 8 H 2.127911 2.494218 0.000000 9 H 3.351590 4.269023 2.456550 0.000000 10 N 4.246589 5.327932 4.580358 2.619986 0.000000 11 C 5.108503 6.170054 4.982535 2.734015 1.380903 12 O 4.963897 5.955150 4.456076 2.348028 2.270673 13 C 6.544315 7.617395 6.458784 4.122712 2.437057 14 H 6.833434 7.912641 6.816070 4.445300 2.634842 15 H 6.887964 7.951837 7.051128 4.863106 2.836619 16 H 7.214082 8.265950 6.847462 4.475361 3.330052 17 H 4.835722 5.899008 5.415836 3.535491 1.009578 18 C 3.893041 4.741995 5.433419 4.654025 2.901360 19 H 4.087374 4.747578 5.899862 5.496524 3.958129 20 H 4.561754 5.463560 5.885973 4.810299 2.713584 21 H 4.493788 5.344108 5.946540 4.981766 3.057212 22 H 2.122374 2.499785 4.152971 4.731425 4.454110 23 Br 2.788390 3.019798 4.632827 5.170677 4.964857 11 12 13 14 15 11 C 0.000000 12 O 1.221855 0.000000 13 C 1.505965 2.407021 0.000000 14 H 2.161137 3.207441 1.090568 0.000000 15 H 2.131730 3.000019 1.093320 1.765553 0.000000 16 H 2.128100 2.556926 1.086488 1.782697 1.772835 17 H 2.053797 3.149487 2.533155 2.415388 2.748718 18 C 4.113095 4.805553 4.905936 4.994038 4.752721 19 H 5.131151 5.735538 5.936106 6.054299 5.699683 20 H 3.678816 4.417536 4.293539 4.507913 3.949054 21 H 4.352819 5.224826 4.945130 4.791680 4.853589 22 H 5.481578 5.607428 6.727236 7.033157 6.743913 23 Br 6.249872 6.619384 7.377996 7.325669 7.593812 16 17 18 19 20 16 H 0.000000 17 H 3.571486 0.000000 18 C 5.926617 2.645109 0.000000 19 H 6.947664 3.728413 1.087508 0.000000 20 H 5.301943 2.425259 1.092730 1.780471 0.000000 21 H 6.011063 2.498834 1.096090 1.762860 1.759730 22 H 7.565733 4.748890 2.745768 2.436129 3.435709 23 Br 8.287900 5.006115 3.356050 3.202140 4.423647 21 22 23 21 H 0.000000 22 H 3.572826 0.000000 23 Br 3.439844 2.492557 0.000000 Stoichiometry C9H11BrNO(1+) Framework group C1[X(C9H11BrNO)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.332651 0.303876 0.788868 2 6 0 0.118700 -0.496861 0.525718 3 6 0 -0.979937 0.135500 -0.027161 4 6 0 -0.918868 1.512245 -0.318156 5 6 0 0.189591 2.322417 0.000873 6 6 0 1.300600 1.750272 0.524575 7 1 0 2.191275 2.320617 0.751182 8 1 0 0.152123 3.380318 -0.218362 9 1 0 -1.759391 1.962141 -0.826249 10 7 0 -2.145935 -0.580374 -0.325720 11 6 0 -3.420729 -0.091089 -0.119822 12 8 0 -3.607285 1.043402 0.293769 13 6 0 -4.533354 -1.060576 -0.419972 14 1 0 -4.346280 -1.616306 -1.339486 15 1 0 -4.611592 -1.781591 0.398176 16 1 0 -5.470845 -0.517229 -0.499609 17 1 0 -2.053711 -1.552584 -0.581750 18 6 0 0.113540 -1.939874 0.884412 19 1 0 0.962456 -2.201676 1.511688 20 1 0 -0.814595 -2.195159 1.401573 21 1 0 0.160759 -2.562779 -0.016239 22 1 0 1.712986 0.098896 1.792396 23 35 0 2.815528 -0.406706 -0.385127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5581460 0.3406162 0.2966766 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 442 symmetry adapted cartesian basis functions of A symmetry. There are 416 symmetry adapted basis functions of A symmetry. 416 basis functions, 650 primitive gaussians, 442 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 962.5726076299 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 23. 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 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 416 RedAO= T EigKep= 1.73D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 7.63D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385032/Gau-99732.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000248 -0.000061 -0.000097 Ang= -0.03 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10932843. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 1472 241. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 4.16D-15 for 1251 1221. Error on total polarization charges = 0.01392 SCF Done: E(RB3LYP) = -3053.64718694 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0016 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 0.000629356 -0.000163192 -0.000475202 2 6 -0.000047529 -0.000051434 0.000724939 3 6 -0.000769322 0.000005881 -0.000071606 4 6 0.000248765 0.000016802 -0.000377412 5 6 0.000721460 0.000015852 0.000326374 6 6 -0.001090482 0.000100504 0.000098496 7 1 0.000209715 0.000018490 0.000007005 8 1 -0.000126552 0.000033030 -0.000070209 9 1 -0.000047082 0.000083675 -0.000142188 10 7 -0.000183478 0.000093855 0.000186723 11 6 0.001046927 -0.000591216 -0.000345001 12 8 -0.000469449 0.000281732 0.000438688 13 6 -0.000857068 -0.000016063 0.000007338 14 1 0.000130176 0.000192214 -0.000100481 15 1 0.000093826 -0.000047528 -0.000029960 16 1 0.000342349 -0.000071033 -0.000111911 17 1 -0.000008743 0.000035799 0.000053983 18 6 0.000592631 0.000405077 -0.000330798 19 1 -0.000124408 -0.000140440 0.000097814 20 1 -0.000171975 -0.000176188 0.000067052 21 1 -0.000113358 -0.000104542 0.000020952 22 1 -0.000007225 -0.000008657 0.000059532 23 35 0.000001465 0.000087382 -0.000034128 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090482 RMS 0.000335529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000684346 RMS 0.000165326 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.87D-03 DEPred=-1.85D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 5.0454D-01 3.2759D-01 Trust test= 1.01D+00 RLast= 1.09D-01 DXMaxT set to 3.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00702 0.00903 0.01187 0.01198 0.01347 Eigenvalues --- 0.01663 0.01764 0.01852 0.01916 0.01949 Eigenvalues --- 0.01983 0.02088 0.02152 0.02414 0.04798 Eigenvalues --- 0.07202 0.07219 0.07228 0.07466 0.07543 Eigenvalues --- 0.12047 0.13466 0.15903 0.15955 0.15983 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16119 0.17662 0.22020 0.22032 Eigenvalues --- 0.22849 0.24540 0.24976 0.24995 0.24996 Eigenvalues --- 0.25029 0.30667 0.31508 0.31886 0.32541 Eigenvalues --- 0.33500 0.33798 0.33999 0.34423 0.34708 Eigenvalues --- 0.34880 0.35391 0.35457 0.35727 0.35977 Eigenvalues --- 0.42582 0.43483 0.45278 0.46230 0.46877 Eigenvalues --- 0.49005 0.53603 0.93269 RFO step: Lambda=-1.36758928D-05 EMin= 7.02122080D-03 Quartic linear search produced a step of -0.00425. Iteration 1 RMS(Cart)= 0.00390651 RMS(Int)= 0.00001185 Iteration 2 RMS(Cart)= 0.00001403 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79277 0.00034 -0.00001 0.00094 0.00093 2.79370 R2 2.77921 -0.00051 0.00001 -0.00146 -0.00145 2.77776 R3 2.06468 -0.00001 0.00001 -0.00004 -0.00003 2.06465 R4 3.81805 0.00008 -0.00001 0.00062 0.00062 3.81866 R5 2.61340 -0.00035 0.00001 -0.00076 -0.00075 2.61266 R6 2.80990 -0.00024 0.00002 -0.00075 -0.00073 2.80917 R7 2.66165 0.00052 -0.00001 0.00118 0.00117 2.66283 R8 2.64640 0.00011 0.00001 0.00023 0.00024 2.64664 R9 2.66367 -0.00024 -0.00001 -0.00049 -0.00050 2.66317 R10 2.04147 -0.00010 0.00002 -0.00032 -0.00030 2.04116 R11 2.56053 0.00033 -0.00004 0.00068 0.00064 2.56117 R12 2.04285 -0.00008 0.00003 -0.00027 -0.00025 2.04260 R13 2.04400 -0.00001 -0.00001 -0.00001 -0.00002 2.04398 R14 2.60953 0.00022 -0.00000 0.00045 0.00044 2.60997 R15 1.90783 0.00005 -0.00001 0.00013 0.00012 1.90794 R16 2.30897 -0.00068 0.00002 -0.00077 -0.00075 2.30822 R17 2.84586 -0.00018 -0.00001 -0.00055 -0.00056 2.84530 R18 2.06087 0.00014 0.00025 -0.00007 0.00018 2.06106 R19 2.06608 -0.00005 0.00029 -0.00074 -0.00045 2.06562 R20 2.05316 0.00025 0.00022 0.00034 0.00056 2.05373 R21 2.05509 0.00006 -0.00002 0.00021 0.00019 2.05529 R22 2.06496 0.00015 -0.00001 0.00046 0.00045 2.06541 R23 2.07131 -0.00005 0.00001 -0.00017 -0.00016 2.07115 A1 2.07483 0.00018 -0.00000 0.00066 0.00066 2.07549 A2 1.92606 -0.00011 0.00000 -0.00049 -0.00049 1.92557 A3 1.88478 -0.00000 0.00001 -0.00009 -0.00009 1.88469 A4 1.93602 -0.00001 -0.00000 0.00030 0.00030 1.93632 A5 1.83119 -0.00013 0.00000 -0.00075 -0.00074 1.83045 A6 1.78465 0.00005 -0.00001 0.00029 0.00029 1.78494 A7 2.06688 -0.00014 0.00000 -0.00062 -0.00062 2.06626 A8 2.07797 -0.00002 0.00000 -0.00006 -0.00005 2.07792 A9 2.13818 0.00016 -0.00000 0.00067 0.00067 2.13885 A10 2.08875 -0.00002 -0.00001 -0.00008 -0.00009 2.08866 A11 2.10938 0.00008 -0.00000 0.00031 0.00031 2.10969 A12 2.08486 -0.00006 0.00001 -0.00025 -0.00024 2.08462 A13 2.15215 0.00010 0.00000 0.00050 0.00050 2.15265 A14 2.06066 0.00005 -0.00001 0.00036 0.00035 2.06101 A15 2.07023 -0.00015 0.00000 -0.00089 -0.00088 2.06935 A16 2.08240 -0.00018 0.00001 -0.00074 -0.00073 2.08167 A17 2.08210 0.00021 -0.00000 0.00112 0.00111 2.08322 A18 2.11768 -0.00003 -0.00000 -0.00039 -0.00040 2.11728 A19 2.09741 0.00006 -0.00000 0.00027 0.00027 2.09768 A20 2.05216 0.00019 -0.00000 0.00122 0.00121 2.05338 A21 2.13354 -0.00025 0.00000 -0.00150 -0.00150 2.13204 A22 2.16002 0.00012 0.00001 0.00056 0.00056 2.16059 A23 2.06040 -0.00002 0.00001 0.00000 0.00001 2.06040 A24 2.05257 -0.00010 -0.00001 -0.00046 -0.00047 2.05210 A25 2.11813 0.00045 0.00001 0.00175 0.00176 2.11989 A26 2.00890 -0.00052 -0.00003 -0.00203 -0.00205 2.00685 A27 2.15603 0.00007 0.00002 0.00025 0.00026 2.15629 A28 1.94912 -0.00018 -0.00004 -0.00104 -0.00108 1.94803 A29 1.90527 0.00011 -0.00004 0.00126 0.00123 1.90649 A30 1.90727 -0.00037 -0.00006 -0.00262 -0.00268 1.90458 A31 1.88301 0.00018 0.00004 0.00190 0.00194 1.88495 A32 1.91883 0.00014 0.00005 -0.00014 -0.00010 1.91874 A33 1.89959 0.00013 0.00005 0.00076 0.00082 1.90041 A34 1.94987 0.00012 -0.00002 0.00058 0.00057 1.95043 A35 1.92180 0.00013 0.00001 0.00062 0.00063 1.92242 A36 1.93173 0.00017 -0.00000 0.00137 0.00137 1.93309 A37 1.91113 -0.00024 0.00002 -0.00211 -0.00210 1.90903 A38 1.87918 -0.00010 0.00000 -0.00036 -0.00036 1.87882 A39 1.86786 -0.00009 -0.00000 -0.00019 -0.00020 1.86766 D1 0.05911 -0.00002 0.00001 -0.00055 -0.00054 0.05857 D2 -3.06419 -0.00002 0.00001 -0.00015 -0.00014 -3.06433 D3 2.32398 0.00002 0.00001 0.00001 0.00002 2.32400 D4 -0.79932 0.00003 0.00001 0.00041 0.00042 -0.79890 D5 -2.02177 0.00003 0.00001 0.00007 0.00007 -2.02170 D6 1.13811 0.00003 0.00001 0.00047 0.00047 1.13859 D7 -0.04319 -0.00000 -0.00001 -0.00046 -0.00047 -0.04365 D8 3.11178 0.00001 -0.00000 0.00050 0.00050 3.11228 D9 -2.30353 -0.00001 -0.00001 -0.00066 -0.00067 -2.30421 D10 0.85144 0.00001 -0.00000 0.00029 0.00029 0.85173 D11 2.06510 0.00000 -0.00000 -0.00076 -0.00076 2.06434 D12 -1.06311 0.00001 0.00000 0.00020 0.00020 -1.06291 D13 -0.00429 0.00004 -0.00000 0.00128 0.00128 -0.00301 D14 3.11608 0.00001 -0.00002 0.00018 0.00017 3.11625 D15 3.11835 0.00003 -0.00000 0.00085 0.00085 3.11920 D16 -0.04447 0.00000 -0.00002 -0.00024 -0.00026 -0.04473 D17 0.21588 0.00006 -0.00001 0.00086 0.00085 0.21672 D18 2.34350 -0.00007 0.00000 -0.00100 -0.00100 2.34250 D19 -1.87802 0.00000 0.00000 -0.00001 -0.00001 -1.87803 D20 -2.90664 0.00007 -0.00001 0.00129 0.00128 -2.90536 D21 -0.77902 -0.00007 0.00000 -0.00057 -0.00057 -0.77959 D22 1.28265 0.00001 0.00000 0.00043 0.00043 1.28307 D23 -0.07102 -0.00003 -0.00001 -0.00111 -0.00112 -0.07215 D24 3.05221 -0.00006 -0.00000 -0.00270 -0.00271 3.04951 D25 3.09150 0.00000 0.00001 -0.00004 -0.00003 3.09146 D26 -0.06845 -0.00003 0.00001 -0.00163 -0.00162 -0.07007 D27 2.45229 -0.00006 0.00000 -0.00392 -0.00391 2.44838 D28 -0.53240 -0.00007 0.00001 -0.00463 -0.00461 -0.53702 D29 -0.71048 -0.00009 -0.00001 -0.00501 -0.00502 -0.71550 D30 2.58801 -0.00010 -0.00000 -0.00572 -0.00572 2.58229 D31 0.08801 -0.00001 0.00001 0.00007 0.00008 0.08809 D32 -3.10104 -0.00001 -0.00000 -0.00036 -0.00036 -3.10140 D33 -3.03513 0.00003 0.00001 0.00165 0.00166 -3.03347 D34 0.05900 0.00002 -0.00001 0.00123 0.00122 0.06022 D35 -0.02791 0.00001 -0.00000 0.00069 0.00069 -0.02722 D36 3.09966 0.00001 -0.00001 -0.00029 -0.00030 3.09936 D37 -3.12104 0.00002 0.00001 0.00108 0.00109 -3.11995 D38 0.00653 0.00001 0.00001 0.00010 0.00010 0.00663 D39 0.05428 -0.00008 0.00001 -0.00431 -0.00431 0.04997 D40 -3.07078 -0.00006 0.00001 -0.00267 -0.00266 -3.07344 D41 3.03962 -0.00006 -0.00000 -0.00357 -0.00357 3.03605 D42 -0.08544 -0.00004 0.00000 -0.00192 -0.00192 -0.08736 D43 -0.74021 -0.00014 0.00000 -0.00295 -0.00295 -0.74315 D44 1.34046 0.00005 0.00000 -0.00042 -0.00041 1.34005 D45 -2.86704 0.00006 0.00001 -0.00029 -0.00028 -2.86733 D46 2.41832 -0.00012 0.00001 -0.00128 -0.00127 2.41705 D47 -1.78420 0.00007 0.00001 0.00125 0.00126 -1.78294 D48 0.29149 0.00007 0.00001 0.00138 0.00139 0.29287 Item Value Threshold Converged? Maximum Force 0.000684 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.021313 0.001800 NO RMS Displacement 0.003908 0.001200 NO Predicted change in Energy=-6.874030D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001001 -0.002761 -0.000727 2 6 0 -0.001232 0.001226 1.477631 3 6 0 1.214079 0.003107 2.136783 4 6 0 2.410961 -0.002478 1.393126 5 6 0 2.448947 -0.094907 -0.012618 6 6 0 1.286533 -0.079877 -0.709349 7 1 0 1.262845 -0.109437 -1.790315 8 1 0 3.404949 -0.131264 -0.515685 9 1 0 3.343825 0.086760 1.930245 10 7 0 1.272959 0.037346 3.535669 11 6 0 2.178495 -0.688563 4.284402 12 8 0 3.034138 -1.380686 3.754494 13 6 0 2.006674 -0.574492 5.775880 14 1 0 1.806216 0.453635 6.079725 15 1 0 1.159683 -1.190470 6.088934 16 1 0 2.905895 -0.937301 6.266666 17 1 0 0.533516 0.514583 4.030486 18 6 0 -1.301554 -0.021230 2.197692 19 1 0 -2.127774 -0.255822 1.530440 20 1 0 -1.270524 -0.753999 3.008042 21 1 0 -1.509592 0.953154 2.654337 22 1 0 -0.699117 -0.751235 -0.379301 23 35 0 -0.835769 1.725390 -0.630599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478364 0.000000 3 C 2.457752 1.382558 0.000000 4 C 2.784015 2.413676 1.409108 0.000000 5 C 2.449709 2.869401 2.480813 1.409291 0.000000 6 C 1.469927 2.539252 2.848264 2.385526 1.355311 7 H 2.192318 3.505654 3.929014 3.385840 2.137114 8 H 3.445078 3.948789 3.442900 2.155959 1.080898 9 H 3.861495 3.376624 2.141373 1.080137 2.146747 10 N 3.758401 2.420824 1.400542 2.426340 3.740424 11 C 4.855321 3.620081 2.453727 2.980643 4.346257 12 O 5.019988 4.038225 2.800801 2.804258 4.023283 13 C 6.141562 4.778921 3.768933 4.438376 5.825145 14 H 6.359166 4.964959 4.012529 4.747417 6.150662 15 H 6.311669 4.902242 4.128811 5.002762 6.331776 16 H 6.970796 5.680413 4.560981 4.987008 6.351995 17 H 4.099011 2.658300 2.076266 3.278386 4.515200 18 C 2.555394 1.486550 2.516488 3.798743 4.353982 19 H 2.634424 2.142671 3.406270 4.547874 4.832524 20 H 3.351690 2.126882 2.739626 4.089752 4.836657 21 H 3.200786 2.136809 2.930671 4.227839 4.886830 22 H 1.092565 2.121659 3.249621 3.657147 3.236593 23 Br 2.020750 2.848478 3.850524 4.197886 3.805882 6 7 8 9 10 6 C 0.000000 7 H 1.081629 0.000000 8 H 2.127871 2.492743 0.000000 9 H 3.350773 4.267498 2.456389 0.000000 10 N 4.246658 5.328016 4.581188 2.620747 0.000000 11 C 5.109173 6.170575 4.985541 2.738828 1.381138 12 O 4.967104 5.958058 4.464637 2.361607 2.271663 13 C 6.543810 7.616880 6.460296 4.124820 2.435412 14 H 6.829805 7.908845 6.811571 4.440386 2.632467 15 H 6.889569 7.953731 7.055787 4.867904 2.835406 16 H 7.212649 8.264377 6.848288 4.477168 3.327877 17 H 4.835954 5.899410 5.415710 3.534385 1.009640 18 C 3.892624 4.742165 5.433756 4.654325 2.902021 19 H 4.087188 4.748172 5.900269 5.496872 3.958771 20 H 4.562015 5.464216 5.887657 4.812561 2.715496 21 H 4.494425 5.345132 5.947917 4.983032 3.059091 22 H 2.121900 2.500432 4.152870 4.730922 4.453980 23 Br 2.787356 3.019224 4.630773 5.168369 4.965281 11 12 13 14 15 11 C 0.000000 12 O 1.221459 0.000000 13 C 1.505670 2.406582 0.000000 14 H 2.160183 3.206123 1.090665 0.000000 15 H 2.132187 2.999896 1.093081 1.766684 0.000000 16 H 2.126112 2.554221 1.086785 1.782960 1.773398 17 H 2.053774 3.149813 2.530352 2.413060 2.745269 18 C 4.112230 4.803122 4.904477 4.995389 4.750428 19 H 5.129866 5.732109 5.934557 6.056038 5.697438 20 H 3.678193 4.413620 4.293387 4.512199 3.948202 21 H 4.353657 5.225192 4.943871 4.793473 4.849392 22 H 5.480393 5.605503 6.725980 7.031886 6.744340 23 Br 6.250616 6.622154 7.376443 7.322970 7.591850 16 17 18 19 20 16 H 0.000000 17 H 3.568845 0.000000 18 C 5.924388 2.648341 0.000000 19 H 6.945076 3.731784 1.087611 0.000000 20 H 5.300444 2.430895 1.092969 1.779429 0.000000 21 H 6.009931 2.502083 1.096006 1.762645 1.759725 22 H 7.563043 4.750569 2.745311 2.435900 3.435202 23 Br 8.286269 5.006666 3.356616 3.203836 4.424488 21 22 23 21 H 0.000000 22 H 3.572783 0.000000 23 Br 3.441103 2.493090 0.000000 Stoichiometry C9H11BrNO(1+) Framework group C1[X(C9H11BrNO)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.332072 0.304159 0.788917 2 6 0 0.117731 -0.496780 0.525415 3 6 0 -0.979794 0.136069 -0.028127 4 6 0 -0.916880 1.512991 -0.320891 5 6 0 0.191544 2.322781 -0.001927 6 6 0 1.301512 1.749653 0.523777 7 1 0 2.192027 2.320398 0.749950 8 1 0 0.156215 3.380331 -0.222561 9 1 0 -1.755385 1.963116 -0.831765 10 7 0 -2.146475 -0.578701 -0.327255 11 6 0 -3.421387 -0.090334 -0.118351 12 8 0 -3.609760 1.040607 0.302897 13 6 0 -4.531884 -1.059990 -0.424301 14 1 0 -4.343776 -1.607624 -1.348564 15 1 0 -4.609878 -1.786363 0.388794 16 1 0 -5.469234 -0.515320 -0.500530 17 1 0 -2.054777 -1.550048 -0.586967 18 6 0 0.112080 -1.939142 0.885123 19 1 0 0.959936 -2.201036 1.513970 20 1 0 -0.816011 -2.194358 1.402900 21 1 0 0.159784 -2.563931 -0.014094 22 1 0 1.711486 0.099191 1.792775 23 35 0 2.815516 -0.407279 -0.384403 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5579686 0.3405535 0.2966800 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 442 symmetry adapted cartesian basis functions of A symmetry. There are 416 symmetry adapted basis functions of A symmetry. 416 basis functions, 650 primitive gaussians, 442 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 962.5193455995 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 23. 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 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 416 RedAO= T EigKep= 1.74D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 7.61D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385032/Gau-99732.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000090 0.000049 0.000084 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10921392. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1453. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1220 1140. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1453. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1260 1220. Error on total polarization charges = 0.01392 SCF Done: E(RB3LYP) = -3053.64719393 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0016 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 0.000173061 -0.000102130 -0.000154231 2 6 0.000014842 -0.000081660 0.000237543 3 6 -0.000263852 -0.000010233 -0.000093135 4 6 -0.000045690 0.000020982 -0.000148090 5 6 0.000303295 0.000021777 0.000266422 6 6 -0.000439706 0.000115605 0.000015544 7 1 0.000066592 -0.000002019 -0.000005760 8 1 -0.000023466 0.000018772 -0.000035036 9 1 0.000070438 -0.000025006 0.000081361 10 7 0.000008502 0.000077967 -0.000055235 11 6 0.000227567 -0.000490760 -0.000186661 12 8 -0.000191691 0.000372487 -0.000048349 13 6 -0.000139174 0.000054739 0.000153277 14 1 0.000058931 0.000064046 0.000001748 15 1 0.000001127 -0.000055048 -0.000002604 16 1 0.000093895 -0.000020626 0.000039875 17 1 0.000021303 0.000043497 -0.000006274 18 6 0.000187717 0.000107851 -0.000123597 19 1 -0.000036077 -0.000054526 0.000013469 20 1 -0.000032573 -0.000044963 0.000021236 21 1 -0.000017746 -0.000048532 0.000022352 22 1 -0.000033885 0.000009825 0.000020146 23 35 -0.000003408 0.000027952 -0.000014004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490760 RMS 0.000136184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000336094 RMS 0.000090328 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.99D-06 DEPred=-6.87D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 5.5093D-01 4.4890D-02 Trust test= 1.02D+00 RLast= 1.50D-02 DXMaxT set to 3.28D-01 ITU= 1 1 0 Eigenvalues --- 0.00699 0.00903 0.01186 0.01198 0.01348 Eigenvalues --- 0.01716 0.01765 0.01833 0.01921 0.01970 Eigenvalues --- 0.02084 0.02151 0.02195 0.02431 0.04769 Eigenvalues --- 0.06564 0.07204 0.07223 0.07453 0.07546 Eigenvalues --- 0.11956 0.13311 0.14088 0.15907 0.15982 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.16133 0.17631 0.21427 0.22385 Eigenvalues --- 0.22977 0.23702 0.24657 0.24995 0.24997 Eigenvalues --- 0.29502 0.30685 0.31529 0.32284 0.32716 Eigenvalues --- 0.33441 0.33813 0.34001 0.34420 0.34717 Eigenvalues --- 0.34821 0.35390 0.35464 0.35974 0.36803 Eigenvalues --- 0.42949 0.43789 0.45547 0.45845 0.46261 Eigenvalues --- 0.49035 0.53305 0.91054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.38534057D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04966 -0.04966 Iteration 1 RMS(Cart)= 0.00337577 RMS(Int)= 0.00000485 Iteration 2 RMS(Cart)= 0.00000865 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79370 0.00009 0.00005 0.00058 0.00062 2.79433 R2 2.77776 -0.00015 -0.00007 -0.00089 -0.00097 2.77679 R3 2.06465 0.00001 -0.00000 0.00001 0.00001 2.06466 R4 3.81866 0.00003 0.00003 0.00041 0.00044 3.81911 R5 2.61266 -0.00016 -0.00004 -0.00060 -0.00063 2.61202 R6 2.80917 -0.00013 -0.00004 -0.00063 -0.00067 2.80850 R7 2.66283 0.00000 0.00006 0.00040 0.00046 2.66329 R8 2.64664 -0.00008 0.00001 -0.00011 -0.00009 2.64655 R9 2.66317 -0.00018 -0.00002 -0.00056 -0.00058 2.66259 R10 2.04116 0.00010 -0.00002 0.00016 0.00015 2.04131 R11 2.56117 0.00023 0.00003 0.00066 0.00069 2.56186 R12 2.04260 -0.00000 -0.00001 -0.00010 -0.00011 2.04249 R13 2.04398 0.00000 -0.00000 0.00001 0.00001 2.04399 R14 2.60997 0.00002 0.00002 0.00020 0.00022 2.61019 R15 1.90794 0.00000 0.00001 0.00005 0.00006 1.90800 R16 2.30822 -0.00033 -0.00004 -0.00061 -0.00065 2.30758 R17 2.84530 0.00021 -0.00003 0.00045 0.00042 2.84572 R18 2.06106 0.00006 0.00001 0.00016 0.00017 2.06123 R19 2.06562 0.00003 -0.00002 -0.00015 -0.00017 2.06545 R20 2.05373 0.00010 0.00003 0.00042 0.00044 2.05417 R21 2.05529 0.00003 0.00001 0.00015 0.00016 2.05545 R22 2.06541 0.00003 0.00002 0.00025 0.00028 2.06569 R23 2.07115 -0.00002 -0.00001 -0.00011 -0.00012 2.07103 A1 2.07549 -0.00000 0.00003 0.00021 0.00025 2.07574 A2 1.92557 -0.00002 -0.00002 -0.00024 -0.00027 1.92531 A3 1.88469 0.00003 -0.00000 -0.00002 -0.00003 1.88467 A4 1.93632 0.00004 0.00001 0.00053 0.00055 1.93686 A5 1.83045 -0.00004 -0.00004 -0.00063 -0.00066 1.82978 A6 1.78494 0.00000 0.00001 0.00008 0.00010 1.78504 A7 2.06626 -0.00006 -0.00003 -0.00048 -0.00051 2.06575 A8 2.07792 0.00001 -0.00000 0.00003 0.00003 2.07795 A9 2.13885 0.00005 0.00003 0.00046 0.00049 2.13934 A10 2.08866 0.00010 -0.00000 0.00029 0.00029 2.08895 A11 2.10969 0.00023 0.00002 0.00103 0.00104 2.11073 A12 2.08462 -0.00032 -0.00001 -0.00131 -0.00132 2.08330 A13 2.15265 0.00001 0.00003 0.00021 0.00023 2.15289 A14 2.06101 -0.00004 0.00002 -0.00009 -0.00008 2.06094 A15 2.06935 0.00003 -0.00004 -0.00010 -0.00015 2.06920 A16 2.08167 -0.00007 -0.00004 -0.00054 -0.00057 2.08109 A17 2.08322 0.00008 0.00006 0.00078 0.00083 2.08405 A18 2.11728 -0.00000 -0.00002 -0.00023 -0.00025 2.11703 A19 2.09768 0.00003 0.00001 0.00031 0.00032 2.09800 A20 2.05338 0.00006 0.00006 0.00076 0.00082 2.05420 A21 2.13204 -0.00009 -0.00007 -0.00106 -0.00114 2.13090 A22 2.16059 -0.00034 0.00003 -0.00124 -0.00122 2.15937 A23 2.06040 0.00015 0.00000 0.00075 0.00075 2.06115 A24 2.05210 0.00019 -0.00002 0.00080 0.00078 2.05288 A25 2.11989 -0.00030 0.00009 -0.00051 -0.00043 2.11946 A26 2.00685 0.00012 -0.00010 -0.00020 -0.00031 2.00654 A27 2.15629 0.00018 0.00001 0.00083 0.00084 2.15713 A28 1.94803 -0.00003 -0.00005 -0.00057 -0.00062 1.94741 A29 1.90649 0.00000 0.00006 0.00057 0.00064 1.90713 A30 1.90458 -0.00001 -0.00013 -0.00105 -0.00119 1.90340 A31 1.88495 0.00005 0.00010 0.00119 0.00128 1.88623 A32 1.91874 -0.00002 -0.00000 -0.00037 -0.00038 1.91836 A33 1.90041 0.00000 0.00004 0.00028 0.00032 1.90073 A34 1.95043 0.00003 0.00003 0.00036 0.00039 1.95083 A35 1.92242 0.00003 0.00003 0.00032 0.00035 1.92277 A36 1.93309 0.00003 0.00007 0.00074 0.00081 1.93390 A37 1.90903 -0.00005 -0.00010 -0.00116 -0.00126 1.90777 A38 1.87882 -0.00001 -0.00002 -0.00007 -0.00009 1.87873 A39 1.86766 -0.00003 -0.00001 -0.00025 -0.00026 1.86740 D1 0.05857 -0.00001 -0.00003 0.00003 0.00000 0.05857 D2 -3.06433 -0.00002 -0.00001 -0.00048 -0.00049 -3.06482 D3 2.32400 0.00003 0.00000 0.00077 0.00077 2.32477 D4 -0.79890 0.00001 0.00002 0.00026 0.00028 -0.79862 D5 -2.02170 0.00003 0.00000 0.00074 0.00074 -2.02095 D6 1.13859 0.00002 0.00002 0.00022 0.00025 1.13884 D7 -0.04365 0.00002 -0.00002 0.00021 0.00019 -0.04347 D8 3.11228 -0.00000 0.00002 -0.00021 -0.00018 3.11210 D9 -2.30421 0.00001 -0.00003 -0.00018 -0.00022 -2.30442 D10 0.85173 -0.00001 0.00001 -0.00060 -0.00059 0.85114 D11 2.06434 0.00001 -0.00004 -0.00019 -0.00022 2.06412 D12 -1.06291 -0.00001 0.00001 -0.00060 -0.00059 -1.06350 D13 -0.00301 -0.00000 0.00006 -0.00024 -0.00018 -0.00318 D14 3.11625 0.00001 0.00001 0.00035 0.00036 3.11661 D15 3.11920 0.00001 0.00004 0.00029 0.00033 3.11953 D16 -0.04473 0.00002 -0.00001 0.00088 0.00086 -0.04386 D17 0.21672 0.00002 0.00004 0.00079 0.00084 0.21756 D18 2.34250 -0.00000 -0.00005 -0.00021 -0.00026 2.34223 D19 -1.87803 -0.00000 -0.00000 0.00014 0.00014 -1.87789 D20 -2.90536 0.00001 0.00006 0.00027 0.00033 -2.90503 D21 -0.77959 -0.00002 -0.00003 -0.00074 -0.00077 -0.78036 D22 1.28307 -0.00001 0.00002 -0.00039 -0.00037 1.28271 D23 -0.07215 0.00001 -0.00006 0.00021 0.00015 -0.07200 D24 3.04951 0.00003 -0.00013 0.00082 0.00069 3.05019 D25 3.09146 -0.00001 -0.00000 -0.00040 -0.00040 3.09106 D26 -0.07007 0.00001 -0.00008 0.00021 0.00013 -0.06994 D27 2.44838 0.00004 -0.00019 0.00077 0.00058 2.44896 D28 -0.53702 -0.00000 -0.00023 -0.00170 -0.00193 -0.53895 D29 -0.71550 0.00005 -0.00025 0.00138 0.00113 -0.71437 D30 2.58229 0.00001 -0.00028 -0.00109 -0.00138 2.58091 D31 0.08809 -0.00001 0.00000 0.00003 0.00003 0.08812 D32 -3.10140 0.00000 -0.00002 0.00016 0.00014 -3.10125 D33 -3.03347 -0.00003 0.00008 -0.00059 -0.00051 -3.03398 D34 0.06022 -0.00002 0.00006 -0.00046 -0.00040 0.05983 D35 -0.02722 -0.00001 0.00003 -0.00024 -0.00021 -0.02743 D36 3.09936 0.00001 -0.00001 0.00021 0.00020 3.09956 D37 -3.11995 -0.00002 0.00005 -0.00041 -0.00035 -3.12031 D38 0.00663 -0.00000 0.00001 0.00004 0.00005 0.00668 D39 0.04997 0.00005 -0.00021 0.00238 0.00217 0.05214 D40 -3.07344 -0.00004 -0.00013 -0.00456 -0.00469 -3.07813 D41 3.03605 0.00009 -0.00018 0.00484 0.00466 3.04072 D42 -0.08736 -0.00000 -0.00010 -0.00210 -0.00220 -0.08956 D43 -0.74315 0.00001 -0.00015 0.00119 0.00105 -0.74210 D44 1.34005 0.00005 -0.00002 0.00269 0.00267 1.34272 D45 -2.86733 0.00005 -0.00001 0.00274 0.00273 -2.86460 D46 2.41705 -0.00009 -0.00006 -0.00590 -0.00596 2.41108 D47 -1.78294 -0.00004 0.00006 -0.00440 -0.00434 -1.78728 D48 0.29287 -0.00004 0.00007 -0.00435 -0.00428 0.28859 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.011395 0.001800 NO RMS Displacement 0.003378 0.001200 NO Predicted change in Energy=-2.693319D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001381 -0.002506 -0.001142 2 6 0 -0.003099 0.000898 1.477541 3 6 0 1.211251 0.002389 2.137762 4 6 0 2.409304 -0.003246 1.395532 5 6 0 2.449411 -0.095137 -0.009879 6 6 0 1.287359 -0.079448 -0.707912 7 1 0 1.265925 -0.108779 -1.788935 8 1 0 3.405702 -0.131732 -0.512251 9 1 0 3.341543 0.085045 1.934048 10 7 0 1.270170 0.035620 3.536620 11 6 0 2.176915 -0.690987 4.283427 12 8 0 3.033428 -1.379718 3.751299 13 6 0 2.010060 -0.573966 5.775464 14 1 0 1.811580 0.455193 6.077429 15 1 0 1.164725 -1.189617 6.093281 16 1 0 2.911925 -0.935456 6.262881 17 1 0 0.531932 0.513780 4.032404 18 6 0 -1.304197 -0.021057 2.195483 19 1 0 -2.129796 -0.255701 1.527342 20 1 0 -1.275257 -0.754365 3.005620 21 1 0 -1.513151 0.952944 2.652375 22 1 0 -0.698888 -0.750292 -0.380808 23 35 0 -0.833068 1.726818 -0.631623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478694 0.000000 3 C 2.457380 1.382223 0.000000 4 C 2.783665 2.413800 1.409350 0.000000 5 C 2.449797 2.869922 2.480910 1.408983 0.000000 6 C 1.469416 2.539280 2.847867 2.385171 1.355677 7 H 2.192388 3.506040 3.928650 3.385156 2.136789 8 H 3.444899 3.949277 3.443279 2.156143 1.080837 9 H 3.861257 3.376702 2.141606 1.080216 2.146443 10 N 3.758595 2.421203 1.400493 2.425571 3.739701 11 C 4.854327 3.619968 2.452990 2.977739 4.343014 12 O 5.017055 4.036902 2.798938 2.798901 4.017174 13 C 6.142519 4.780734 3.768708 4.434966 5.821727 14 H 6.358879 4.965724 4.010787 4.742110 6.145325 15 H 6.317008 4.907769 4.131486 5.002529 6.332209 16 H 6.969910 5.680987 4.559436 4.981238 6.345674 17 H 4.100918 2.660193 2.076695 3.277947 4.515258 18 C 2.555394 1.486195 2.516219 3.798726 4.354157 19 H 2.634822 2.142700 3.406144 4.548025 4.833008 20 H 3.351972 2.126930 2.740178 4.090544 4.837455 21 H 3.201226 2.137027 2.930998 4.228428 4.887532 22 H 1.092569 2.121761 3.249362 3.657091 3.237067 23 Br 2.020983 2.848898 3.849985 4.197077 3.805359 6 7 8 9 10 6 C 0.000000 7 H 1.081633 0.000000 8 H 2.128002 2.491806 0.000000 9 H 3.350624 4.266891 2.456723 0.000000 10 N 4.246126 5.327514 4.580596 2.619402 0.000000 11 C 5.106736 6.167856 4.982089 2.734623 1.381256 12 O 4.962260 5.952609 4.458018 2.354330 2.271201 13 C 6.542248 7.615134 6.455908 4.118691 2.435458 14 H 6.826529 7.905409 6.805115 4.432314 2.631517 15 H 6.892296 7.956619 7.055080 4.864414 2.837048 16 H 7.208600 8.259810 6.840483 4.468198 3.327289 17 H 4.836650 5.900365 5.415637 3.532821 1.009670 18 C 3.892206 4.742236 5.433895 4.654300 2.903312 19 H 4.087098 4.748705 5.900597 5.497006 3.960029 20 H 4.562108 5.464626 5.888503 4.813286 2.717579 21 H 4.494465 5.345629 5.948655 4.983703 3.061086 22 H 2.121840 2.500970 4.153017 4.730902 4.454334 23 Br 2.786508 3.019032 4.629863 5.167733 4.965683 11 12 13 14 15 11 C 0.000000 12 O 1.221117 0.000000 13 C 1.505891 2.407023 0.000000 14 H 2.160010 3.204792 1.090755 0.000000 15 H 2.132776 3.002177 1.092989 1.767505 0.000000 16 H 2.125616 2.553463 1.087020 1.782991 1.773717 17 H 2.054372 3.149895 2.531069 2.413102 2.747581 18 C 4.114178 4.804323 4.909814 5.000439 4.759616 19 H 5.131593 5.733087 5.940222 6.061610 5.707352 20 H 3.681617 4.417225 4.300917 4.519691 3.959370 21 H 4.356539 5.226886 4.949561 4.799228 4.858130 22 H 5.479859 5.603631 6.728237 7.033099 6.751288 23 Br 6.250080 6.618940 7.377516 7.322744 7.597441 16 17 18 19 20 16 H 0.000000 17 H 3.569269 0.000000 18 C 5.929211 2.651735 0.000000 19 H 6.950277 3.735269 1.087697 0.000000 20 H 5.308017 2.434832 1.093115 1.778822 0.000000 21 H 6.015240 2.505935 1.095943 1.762604 1.759625 22 H 7.563787 4.752813 2.745078 2.435806 3.435129 23 Br 8.285341 5.008776 3.357016 3.205154 4.425080 21 22 23 21 H 0.000000 22 H 3.572707 0.000000 23 Br 3.441807 2.493388 0.000000 Stoichiometry C9H11BrNO(1+) Framework group C1[X(C9H11BrNO)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.331960 0.303847 0.789429 2 6 0 0.118184 -0.498772 0.526587 3 6 0 -0.979690 0.133086 -0.026556 4 6 0 -0.918288 1.510292 -0.319474 5 6 0 0.189055 2.321306 -0.001228 6 6 0 1.299942 1.748757 0.524110 7 1 0 2.189538 2.321160 0.749727 8 1 0 0.153105 3.378842 -0.221532 9 1 0 -1.757785 1.959603 -0.829602 10 7 0 -2.146685 -0.581214 -0.325350 11 6 0 -3.420815 -0.090623 -0.116115 12 8 0 -3.606635 1.041376 0.302423 13 6 0 -4.533048 -1.056965 -0.427293 14 1 0 -4.343727 -1.601907 -1.353005 15 1 0 -4.615916 -1.784893 0.383804 16 1 0 -5.468315 -0.508494 -0.505180 17 1 0 -2.056036 -1.552223 -0.586804 18 6 0 0.114560 -1.940846 0.886010 19 1 0 0.962636 -2.202031 1.515004 20 1 0 -0.812757 -2.197618 1.404711 21 1 0 0.162557 -2.566141 -0.012763 22 1 0 1.712258 0.098831 1.792947 23 35 0 2.815519 -0.405375 -0.385487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5586799 0.3405838 0.2967697 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 442 symmetry adapted cartesian basis functions of A symmetry. There are 416 symmetry adapted basis functions of A symmetry. 416 basis functions, 650 primitive gaussians, 442 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 962.5916041508 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 23. 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 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 416 RedAO= T EigKep= 1.74D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 7.61D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385032/Gau-99732.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000273 -0.000041 -0.000101 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10955763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 557. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 380 348. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 557. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1261 1221. Error on total polarization charges = 0.01392 SCF Done: E(RB3LYP) = -3053.64719411 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0016 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 -0.000114309 -0.000042674 0.000086728 2 6 0.000090947 0.000019113 -0.000065749 3 6 0.000004851 -0.000019233 -0.000073577 4 6 0.000064565 0.000027793 -0.000050624 5 6 -0.000112417 0.000016256 0.000046040 6 6 0.000125857 0.000019117 -0.000032905 7 1 -0.000036769 0.000008993 -0.000008116 8 1 0.000021912 0.000032250 -0.000013783 9 1 -0.000022111 0.000040368 0.000032890 10 7 -0.000135040 -0.000123198 -0.000033623 11 6 0.000234462 0.000618501 0.000037884 12 8 -0.000055871 -0.000262321 -0.000063803 13 6 0.000087396 -0.000199243 0.000065999 14 1 -0.000005390 -0.000031838 -0.000017484 15 1 -0.000039234 -0.000015525 0.000059033 16 1 -0.000063203 -0.000002239 0.000044658 17 1 -0.000005653 -0.000034812 -0.000029897 18 6 -0.000111009 -0.000098419 0.000044187 19 1 0.000025999 0.000002362 -0.000024031 20 1 0.000043133 0.000026116 -0.000001990 21 1 0.000034104 -0.000006115 0.000013601 22 1 -0.000016310 0.000025168 -0.000016009 23 35 -0.000015911 -0.000000421 0.000000571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618501 RMS 0.000103132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148493 RMS 0.000051553 Search for a local minimum. Step number 4 out of a maximum of 120 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= -1.84D-07 DEPred=-2.69D-06 R= 6.84D-02 Trust test= 6.84D-02 RLast= 1.33D-02 DXMaxT set to 1.64D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00669 0.00904 0.01190 0.01343 0.01557 Eigenvalues --- 0.01736 0.01764 0.01914 0.01947 0.01991 Eigenvalues --- 0.02081 0.02151 0.02396 0.02591 0.04693 Eigenvalues --- 0.06515 0.07206 0.07222 0.07474 0.07578 Eigenvalues --- 0.11859 0.13072 0.13887 0.15910 0.15982 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16013 Eigenvalues --- 0.16078 0.16556 0.17612 0.21757 0.22772 Eigenvalues --- 0.22988 0.24043 0.24834 0.24997 0.25000 Eigenvalues --- 0.29633 0.30567 0.31474 0.31698 0.32583 Eigenvalues --- 0.33491 0.33820 0.34002 0.34423 0.34719 Eigenvalues --- 0.35020 0.35390 0.35480 0.35976 0.36957 Eigenvalues --- 0.42720 0.43712 0.44897 0.45883 0.46266 Eigenvalues --- 0.49074 0.53158 0.90857 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.72573588D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.44312 0.81895 -0.26207 Iteration 1 RMS(Cart)= 0.00153881 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000281 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79433 -0.00006 -0.00010 0.00001 -0.00009 2.79423 R2 2.77679 0.00007 0.00016 -0.00003 0.00012 2.77692 R3 2.06466 -0.00000 -0.00001 0.00002 0.00000 2.06466 R4 3.81911 0.00000 -0.00008 0.00008 -0.00001 3.81910 R5 2.61202 -0.00003 0.00016 -0.00017 -0.00002 2.61201 R6 2.80850 0.00001 0.00018 -0.00016 0.00003 2.80853 R7 2.66329 -0.00001 0.00005 -0.00013 -0.00008 2.66321 R8 2.64655 0.00008 0.00011 -0.00008 0.00004 2.64658 R9 2.66259 -0.00000 0.00019 -0.00020 -0.00001 2.66258 R10 2.04131 0.00000 -0.00016 0.00021 0.00004 2.04135 R11 2.56186 0.00000 -0.00022 0.00022 0.00000 2.56186 R12 2.04249 0.00003 -0.00000 0.00004 0.00004 2.04253 R13 2.04399 0.00001 -0.00001 0.00002 0.00001 2.04400 R14 2.61019 0.00009 -0.00001 0.00006 0.00005 2.61024 R15 1.90800 -0.00003 -0.00000 -0.00003 -0.00003 1.90797 R16 2.30758 0.00013 0.00016 -0.00010 0.00007 2.30764 R17 2.84572 0.00015 -0.00038 0.00065 0.00027 2.84599 R18 2.06123 -0.00003 -0.00005 0.00003 -0.00002 2.06121 R19 2.06545 0.00006 -0.00002 0.00014 0.00011 2.06556 R20 2.05417 -0.00004 -0.00010 0.00005 -0.00005 2.05412 R21 2.05545 -0.00001 -0.00004 0.00003 -0.00001 2.05544 R22 2.06569 -0.00003 -0.00004 -0.00001 -0.00005 2.06564 R23 2.07103 0.00001 0.00002 -0.00001 0.00001 2.07104 A1 2.07574 -0.00006 0.00004 -0.00016 -0.00013 2.07561 A2 1.92531 0.00003 0.00002 0.00009 0.00011 1.92542 A3 1.88467 0.00002 -0.00001 0.00002 0.00001 1.88468 A4 1.93686 0.00003 -0.00023 0.00033 0.00010 1.93697 A5 1.82978 0.00000 0.00018 -0.00020 -0.00003 1.82976 A6 1.78504 -0.00002 0.00002 -0.00011 -0.00009 1.78495 A7 2.06575 0.00006 0.00012 -0.00001 0.00011 2.06586 A8 2.07795 0.00000 -0.00003 0.00004 0.00001 2.07796 A9 2.13934 -0.00007 -0.00010 -0.00002 -0.00012 2.13922 A10 2.08895 0.00001 -0.00018 0.00022 0.00004 2.08899 A11 2.11073 -0.00010 -0.00050 0.00040 -0.00009 2.11064 A12 2.08330 0.00010 0.00067 -0.00062 0.00005 2.08336 A13 2.15289 -0.00005 0.00000 -0.00011 -0.00011 2.15278 A14 2.06094 -0.00002 0.00013 -0.00023 -0.00010 2.06084 A15 2.06920 0.00007 -0.00015 0.00036 0.00021 2.06941 A16 2.08109 0.00004 0.00013 -0.00004 0.00009 2.08118 A17 2.08405 -0.00002 -0.00017 0.00010 -0.00007 2.08398 A18 2.11703 -0.00002 0.00004 -0.00006 -0.00002 2.11701 A19 2.09800 -0.00001 -0.00011 0.00010 -0.00001 2.09799 A20 2.05420 -0.00003 -0.00014 0.00003 -0.00011 2.05408 A21 2.13090 0.00004 0.00024 -0.00012 0.00012 2.13103 A22 2.15937 0.00008 0.00082 -0.00086 -0.00004 2.15933 A23 2.06115 -0.00006 -0.00042 0.00034 -0.00008 2.06108 A24 2.05288 -0.00002 -0.00056 0.00061 0.00005 2.05293 A25 2.11946 -0.00007 0.00070 -0.00103 -0.00033 2.11913 A26 2.00654 0.00013 -0.00036 0.00070 0.00033 2.00687 A27 2.15713 -0.00007 -0.00040 0.00032 -0.00008 2.15705 A28 1.94741 -0.00005 0.00006 -0.00016 -0.00010 1.94732 A29 1.90713 0.00006 -0.00003 0.00010 0.00006 1.90719 A30 1.90340 0.00011 -0.00004 0.00047 0.00043 1.90383 A31 1.88623 -0.00003 -0.00021 -0.00000 -0.00021 1.88602 A32 1.91836 -0.00002 0.00018 -0.00023 -0.00004 1.91832 A33 1.90073 -0.00006 0.00004 -0.00019 -0.00016 1.90057 A34 1.95083 -0.00002 -0.00007 0.00002 -0.00005 1.95078 A35 1.92277 -0.00002 -0.00003 -0.00005 -0.00007 1.92270 A36 1.93390 -0.00005 -0.00009 -0.00012 -0.00021 1.93369 A37 1.90777 0.00005 0.00015 0.00012 0.00027 1.90804 A38 1.87873 0.00004 -0.00004 0.00015 0.00011 1.87884 A39 1.86740 0.00001 0.00009 -0.00013 -0.00004 1.86736 D1 0.05857 -0.00001 -0.00014 0.00011 -0.00003 0.05854 D2 -3.06482 -0.00001 0.00024 -0.00035 -0.00011 -3.06493 D3 2.32477 0.00000 -0.00042 0.00054 0.00012 2.32489 D4 -0.79862 0.00001 -0.00004 0.00008 0.00004 -0.79858 D5 -2.02095 0.00001 -0.00039 0.00047 0.00007 -2.02088 D6 1.13884 0.00001 -0.00001 0.00001 -0.00000 1.13883 D7 -0.04347 0.00000 -0.00023 0.00019 -0.00003 -0.04350 D8 3.11210 0.00000 0.00023 -0.00030 -0.00007 3.11203 D9 -2.30442 -0.00001 -0.00006 -0.00013 -0.00019 -2.30461 D10 0.85114 -0.00001 0.00040 -0.00063 -0.00022 0.85092 D11 2.06412 -0.00000 -0.00008 -0.00004 -0.00012 2.06400 D12 -1.06350 -0.00000 0.00038 -0.00053 -0.00015 -1.06365 D13 -0.00318 0.00001 0.00043 -0.00034 0.00009 -0.00309 D14 3.11661 0.00000 -0.00015 0.00019 0.00004 3.11664 D15 3.11953 0.00001 0.00004 0.00014 0.00018 3.11971 D16 -0.04386 0.00000 -0.00055 0.00067 0.00012 -0.04375 D17 0.21756 -0.00001 -0.00024 0.00016 -0.00008 0.21748 D18 2.34223 0.00002 -0.00012 0.00030 0.00019 2.34242 D19 -1.87789 -0.00001 -0.00008 0.00004 -0.00004 -1.87793 D20 -2.90503 -0.00001 0.00015 -0.00031 -0.00016 -2.90519 D21 -0.78036 0.00002 0.00028 -0.00018 0.00010 -0.78025 D22 1.28271 -0.00001 0.00032 -0.00044 -0.00013 1.28258 D23 -0.07200 -0.00001 -0.00038 0.00029 -0.00009 -0.07209 D24 3.05019 -0.00002 -0.00109 0.00105 -0.00005 3.05015 D25 3.09106 0.00000 0.00022 -0.00025 -0.00003 3.09102 D26 -0.06994 -0.00001 -0.00050 0.00051 0.00001 -0.06993 D27 2.44896 -0.00004 -0.00135 0.00091 -0.00044 2.44851 D28 -0.53895 -0.00001 -0.00013 0.00017 0.00003 -0.53891 D29 -0.71437 -0.00005 -0.00195 0.00145 -0.00050 -0.71487 D30 2.58091 -0.00002 -0.00073 0.00071 -0.00002 2.58089 D31 0.08812 -0.00000 0.00000 0.00002 0.00002 0.08814 D32 -3.10125 -0.00000 -0.00017 0.00019 0.00002 -3.10124 D33 -3.03398 0.00001 0.00072 -0.00074 -0.00002 -3.03400 D34 0.05983 0.00001 0.00054 -0.00056 -0.00002 0.05980 D35 -0.02743 0.00000 0.00030 -0.00026 0.00004 -0.02739 D36 3.09956 0.00000 -0.00019 0.00026 0.00007 3.09963 D37 -3.12031 0.00001 0.00048 -0.00044 0.00004 -3.12026 D38 0.00668 0.00001 -0.00000 0.00008 0.00008 0.00676 D39 0.05214 -0.00010 -0.00234 -0.00022 -0.00256 0.04958 D40 -3.07813 0.00010 0.00192 0.00108 0.00300 -3.07514 D41 3.04072 -0.00013 -0.00353 0.00049 -0.00304 3.03767 D42 -0.08956 0.00007 0.00072 0.00180 0.00251 -0.08704 D43 -0.74210 -0.00010 -0.00136 -0.00211 -0.00346 -0.74557 D44 1.34272 -0.00013 -0.00159 -0.00215 -0.00374 1.33897 D45 -2.86460 -0.00011 -0.00159 -0.00205 -0.00364 -2.86824 D46 2.41108 0.00010 0.00299 -0.00076 0.00223 2.41331 D47 -1.78728 0.00007 0.00275 -0.00080 0.00195 -1.78533 D48 0.28859 0.00009 0.00275 -0.00070 0.00205 0.29064 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.006643 0.001800 NO RMS Displacement 0.001539 0.001200 NO Predicted change in Energy=-1.784988D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001261 -0.003237 -0.000994 2 6 0 -0.002646 0.000955 1.477640 3 6 0 1.211881 0.003288 2.137515 4 6 0 2.409723 -0.002145 1.395020 5 6 0 2.449384 -0.094766 -0.010351 6 6 0 1.287143 -0.080002 -0.708092 7 1 0 1.265310 -0.109987 -1.789096 8 1 0 3.405572 -0.131174 -0.512981 9 1 0 3.342017 0.086859 1.933372 10 7 0 1.271046 0.037250 3.536365 11 6 0 2.177946 -0.689018 4.283362 12 8 0 3.032555 -1.380020 3.751035 13 6 0 2.009232 -0.574760 5.775546 14 1 0 1.812223 0.454155 6.079261 15 1 0 1.162124 -1.189308 6.090974 16 1 0 2.909481 -0.938972 6.263869 17 1 0 0.532658 0.515331 4.031972 18 6 0 -1.303462 -0.021040 2.196118 19 1 0 -2.129223 -0.256234 1.528381 20 1 0 -1.273822 -0.753773 3.006715 21 1 0 -1.512334 0.953209 2.652530 22 1 0 -0.698914 -0.751396 -0.380104 23 35 0 -0.833999 1.725463 -0.632099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478644 0.000000 3 C 2.457410 1.382215 0.000000 4 C 2.783801 2.413786 1.409310 0.000000 5 C 2.449851 2.869796 2.480798 1.408979 0.000000 6 C 1.469481 2.539200 2.847821 2.385232 1.355678 7 H 2.192379 3.505935 3.928608 3.385248 2.136865 8 H 3.444972 3.949174 3.443180 2.156115 1.080860 9 H 3.861417 3.376661 2.141527 1.080238 2.146588 10 N 3.758577 2.421148 1.400512 2.425592 3.739667 11 C 4.854272 3.619823 2.453004 2.977924 4.343131 12 O 5.016173 4.035822 2.798543 2.799511 4.017461 13 C 6.142230 4.780282 3.768975 4.435909 5.822434 14 H 6.360683 4.967299 4.012611 4.744188 6.147411 15 H 6.313988 4.904719 4.129721 5.001784 6.330974 16 H 6.970068 5.680839 4.560317 4.983281 6.347457 17 H 4.100745 2.660028 2.076655 3.277906 4.515134 18 C 2.555370 1.486209 2.516143 3.798665 4.354054 19 H 2.634758 2.142673 3.406078 4.548008 4.832950 20 H 3.351932 2.126869 2.739958 4.090356 4.837276 21 H 3.201085 2.136893 2.930689 4.228069 4.887167 22 H 1.092570 2.121799 3.249476 3.657331 3.237230 23 Br 2.020979 2.848872 3.849971 4.197091 3.805313 6 7 8 9 10 6 C 0.000000 7 H 1.081639 0.000000 8 H 2.128010 2.491914 0.000000 9 H 3.350773 4.267109 2.456872 0.000000 10 N 4.246107 5.327499 4.580587 2.619345 0.000000 11 C 5.106765 6.167894 4.982285 2.734867 1.381281 12 O 4.961887 5.952242 4.458766 2.356141 2.271047 13 C 6.542458 7.615329 6.456943 4.120238 2.435858 14 H 6.828557 7.907490 6.807277 4.434362 2.633059 15 H 6.890101 7.954312 7.054427 4.864791 2.835901 16 H 7.209580 8.260796 6.842831 4.471311 3.328176 17 H 4.836515 5.900223 5.415552 3.532734 1.009655 18 C 3.892190 4.742197 5.433815 4.654154 2.903058 19 H 4.087105 4.748673 5.900572 5.496925 3.959793 20 H 4.562050 5.464563 5.888346 4.812971 2.717093 21 H 4.494261 5.345441 5.948289 4.983220 3.060613 22 H 2.121973 2.500968 4.153208 4.731169 4.454372 23 Br 2.786525 3.019043 4.629822 5.167763 4.965619 11 12 13 14 15 11 C 0.000000 12 O 1.221152 0.000000 13 C 1.506032 2.407131 0.000000 14 H 2.160058 3.205315 1.090743 0.000000 15 H 2.132991 3.001700 1.093049 1.767410 0.000000 16 H 2.126036 2.554213 1.086995 1.782935 1.773645 17 H 2.054416 3.149725 2.531525 2.415040 2.746181 18 C 4.113755 4.802669 4.908447 5.001210 4.755404 19 H 5.131172 5.731233 5.938575 6.062191 5.702705 20 H 3.680859 4.414870 4.298478 4.519215 3.954261 21 H 4.355995 5.225581 4.948671 4.800440 4.854483 22 H 5.479793 5.602262 6.727353 7.034384 6.747598 23 Br 6.250063 6.618620 7.377866 7.325371 7.594742 16 17 18 19 20 16 H 0.000000 17 H 3.570104 0.000000 18 C 5.927738 2.651300 0.000000 19 H 6.948346 3.734821 1.087690 0.000000 20 H 5.305033 2.434162 1.093089 1.778968 0.000000 21 H 6.014530 2.505313 1.095948 1.762673 1.759580 22 H 7.562941 4.752660 2.745144 2.435833 3.435268 23 Br 8.286569 5.008566 3.357005 3.205059 4.425045 21 22 23 21 H 0.000000 22 H 3.572702 0.000000 23 Br 3.441700 2.493307 0.000000 Stoichiometry C9H11BrNO(1+) Framework group C1[X(C9H11BrNO)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.331698 0.303676 0.789489 2 6 0 0.117855 -0.498526 0.525957 3 6 0 -0.979640 0.133598 -0.027613 4 6 0 -0.917857 1.510759 -0.320467 5 6 0 0.189537 2.321452 -0.001601 6 6 0 1.300062 1.748677 0.524257 7 1 0 2.189693 2.320814 0.750443 8 1 0 0.153909 3.379028 -0.221874 9 1 0 -1.757110 1.960148 -0.830976 10 7 0 -2.146609 -0.580561 -0.326936 11 6 0 -3.420772 -0.089973 -0.117721 12 8 0 -3.606154 1.041037 0.303780 13 6 0 -4.533338 -1.057224 -0.425541 14 1 0 -4.346480 -1.601775 -1.351969 15 1 0 -4.612888 -1.785622 0.385548 16 1 0 -5.469521 -0.509918 -0.500216 17 1 0 -2.055892 -1.551557 -0.588357 18 6 0 0.113664 -1.940689 0.885074 19 1 0 0.961444 -2.202216 1.514312 20 1 0 -0.814039 -2.197266 1.403127 21 1 0 0.161838 -2.565621 -0.013949 22 1 0 1.711617 0.098393 1.793097 23 35 0 2.815591 -0.405693 -0.384911 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588192 0.3405967 0.2967696 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 442 symmetry adapted cartesian basis functions of A symmetry. There are 416 symmetry adapted basis functions of A symmetry. 416 basis functions, 650 primitive gaussians, 442 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 962.5954442648 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 23. 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 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 416 RedAO= T EigKep= 1.74D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 7.62D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385032/Gau-99732.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000009 0.000043 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10944300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 36. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 408 344. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1310 1221. Error on total polarization charges = 0.01392 SCF Done: E(RB3LYP) = -3053.64719559 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0016 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 -0.000064825 -0.000040494 0.000060228 2 6 0.000060264 0.000015073 -0.000033820 3 6 0.000007699 0.000000347 -0.000036877 4 6 0.000045368 0.000004730 -0.000033765 5 6 -0.000065184 0.000021114 0.000023407 6 6 0.000078852 0.000014117 -0.000021809 7 1 -0.000020802 0.000010540 -0.000002820 8 1 0.000007632 0.000031797 -0.000011483 9 1 -0.000018136 0.000036401 0.000011266 10 7 -0.000030317 0.000028134 0.000018762 11 6 -0.000190025 -0.000056714 0.000019705 12 8 0.000123040 -0.000004330 -0.000026787 13 6 0.000142124 0.000001789 0.000013152 14 1 -0.000001970 -0.000010830 0.000009297 15 1 -0.000013946 -0.000005283 -0.000016663 16 1 -0.000030697 0.000003827 0.000018142 17 1 0.000010791 -0.000001618 -0.000009318 18 6 -0.000076636 -0.000071108 0.000028101 19 1 0.000016336 -0.000005158 -0.000008549 20 1 0.000023491 0.000007352 -0.000001134 21 1 0.000015822 -0.000008599 0.000011297 22 1 -0.000004716 0.000020998 -0.000010372 23 35 -0.000014167 0.000007917 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190025 RMS 0.000043236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095406 RMS 0.000021785 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.48D-06 DEPred=-1.78D-06 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 9.23D-03 DXNew= 2.7547D-01 2.7679D-02 Trust test= 8.29D-01 RLast= 9.23D-03 DXMaxT set to 1.64D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00616 0.00904 0.01186 0.01347 0.01559 Eigenvalues --- 0.01764 0.01856 0.01926 0.01949 0.02036 Eigenvalues --- 0.02095 0.02151 0.02415 0.04073 0.04682 Eigenvalues --- 0.07033 0.07210 0.07234 0.07475 0.07554 Eigenvalues --- 0.11993 0.13313 0.14836 0.15910 0.15986 Eigenvalues --- 0.15999 0.16000 0.16000 0.16004 0.16018 Eigenvalues --- 0.16315 0.16448 0.17551 0.21932 0.22743 Eigenvalues --- 0.22972 0.24376 0.24984 0.24999 0.25030 Eigenvalues --- 0.29877 0.30620 0.31542 0.32077 0.32555 Eigenvalues --- 0.33347 0.33830 0.33998 0.34434 0.34715 Eigenvalues --- 0.34825 0.35390 0.35467 0.35976 0.36470 Eigenvalues --- 0.42591 0.43704 0.44631 0.45918 0.46239 Eigenvalues --- 0.48980 0.53329 0.92335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-4.29554406D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05195 0.06771 0.01715 -0.13681 Iteration 1 RMS(Cart)= 0.00075181 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79423 -0.00003 0.00020 -0.00025 -0.00005 2.79418 R2 2.77692 0.00004 -0.00031 0.00037 0.00006 2.77698 R3 2.06466 -0.00001 -0.00000 -0.00001 -0.00002 2.06464 R4 3.81910 0.00001 0.00014 -0.00006 0.00008 3.81917 R5 2.61201 -0.00002 -0.00018 0.00011 -0.00007 2.61193 R6 2.80853 0.00003 -0.00018 0.00021 0.00003 2.80855 R7 2.66321 0.00001 0.00021 -0.00018 0.00003 2.66324 R8 2.64658 0.00004 0.00002 0.00005 0.00008 2.64666 R9 2.66258 -0.00000 -0.00014 0.00011 -0.00003 2.66255 R10 2.04135 -0.00001 -0.00002 0.00002 -0.00000 2.04135 R11 2.56186 -0.00001 0.00017 -0.00015 0.00002 2.56188 R12 2.04253 0.00001 -0.00005 0.00008 0.00003 2.04256 R13 2.04400 0.00000 -0.00000 0.00001 0.00001 2.04401 R14 2.61024 0.00004 0.00009 -0.00001 0.00008 2.61033 R15 1.90797 -0.00001 0.00002 -0.00004 -0.00002 1.90795 R16 2.30764 0.00010 -0.00018 0.00023 0.00006 2.30770 R17 2.84599 0.00003 -0.00001 0.00015 0.00013 2.84612 R18 2.06121 0.00000 0.00004 -0.00004 0.00001 2.06121 R19 2.06556 0.00001 -0.00008 0.00012 0.00005 2.06561 R20 2.05412 -0.00002 0.00013 -0.00017 -0.00004 2.05408 R21 2.05544 -0.00001 0.00005 -0.00006 -0.00001 2.05542 R22 2.06564 -0.00002 0.00009 -0.00012 -0.00003 2.06561 R23 2.07104 0.00001 -0.00004 0.00004 0.00001 2.07105 A1 2.07561 -0.00002 0.00011 -0.00020 -0.00009 2.07553 A2 1.92542 0.00002 -0.00009 0.00022 0.00013 1.92555 A3 1.88468 0.00001 -0.00001 0.00002 0.00001 1.88469 A4 1.93697 0.00001 0.00011 0.00002 0.00013 1.93710 A5 1.82976 -0.00001 -0.00018 0.00007 -0.00012 1.82964 A6 1.78495 -0.00001 0.00005 -0.00014 -0.00009 1.78486 A7 2.06586 0.00003 -0.00014 0.00022 0.00008 2.06594 A8 2.07796 0.00000 -0.00000 0.00001 0.00001 2.07797 A9 2.13922 -0.00003 0.00014 -0.00024 -0.00009 2.13913 A10 2.08899 0.00000 0.00002 0.00000 0.00002 2.08901 A11 2.11064 -0.00007 0.00016 -0.00034 -0.00018 2.11046 A12 2.08336 0.00006 -0.00019 0.00034 0.00015 2.08351 A13 2.15278 -0.00002 0.00009 -0.00018 -0.00009 2.15269 A14 2.06084 -0.00001 0.00003 -0.00011 -0.00008 2.06076 A15 2.06941 0.00003 -0.00013 0.00029 0.00016 2.06957 A16 2.08118 0.00002 -0.00016 0.00023 0.00006 2.08125 A17 2.08398 -0.00001 0.00025 -0.00024 0.00001 2.08399 A18 2.11701 -0.00001 -0.00009 0.00001 -0.00007 2.11693 A19 2.09799 -0.00001 0.00007 -0.00008 -0.00000 2.09799 A20 2.05408 -0.00001 0.00026 -0.00031 -0.00005 2.05403 A21 2.13103 0.00002 -0.00033 0.00039 0.00005 2.13108 A22 2.15933 0.00003 -0.00007 0.00013 0.00006 2.15939 A23 2.06108 -0.00002 0.00009 -0.00017 -0.00008 2.06099 A24 2.05293 -0.00001 0.00003 -0.00004 -0.00000 2.05292 A25 2.11913 0.00002 0.00017 -0.00018 -0.00001 2.11912 A26 2.00687 0.00002 -0.00030 0.00041 0.00011 2.00698 A27 2.15705 -0.00004 0.00013 -0.00022 -0.00008 2.15697 A28 1.94732 0.00000 -0.00023 0.00017 -0.00006 1.94726 A29 1.90719 -0.00004 0.00025 -0.00038 -0.00014 1.90706 A30 1.90383 0.00006 -0.00049 0.00085 0.00036 1.90419 A31 1.88602 -0.00001 0.00041 -0.00051 -0.00010 1.88592 A32 1.91832 -0.00002 -0.00006 0.00002 -0.00004 1.91828 A33 1.90057 -0.00001 0.00014 -0.00017 -0.00003 1.90054 A34 1.95078 -0.00001 0.00012 -0.00013 -0.00001 1.95077 A35 1.92270 -0.00001 0.00012 -0.00015 -0.00003 1.92267 A36 1.93369 -0.00003 0.00027 -0.00045 -0.00017 1.93352 A37 1.90804 0.00003 -0.00042 0.00061 0.00019 1.90823 A38 1.87884 0.00002 -0.00005 0.00015 0.00010 1.87894 A39 1.86736 0.00000 -0.00006 -0.00001 -0.00007 1.86729 D1 0.05854 -0.00001 -0.00008 0.00003 -0.00005 0.05849 D2 -3.06493 -0.00000 -0.00008 0.00007 -0.00002 -3.06495 D3 2.32489 0.00000 0.00010 0.00010 0.00020 2.32509 D4 -0.79858 0.00001 0.00009 0.00014 0.00023 -0.79835 D5 -2.02088 0.00001 0.00010 0.00006 0.00016 -2.02072 D6 1.13883 0.00001 0.00009 0.00010 0.00019 1.13902 D7 -0.04350 -0.00000 -0.00004 -0.00015 -0.00020 -0.04370 D8 3.11203 0.00000 0.00004 -0.00008 -0.00004 3.11199 D9 -2.30461 -0.00001 -0.00013 -0.00031 -0.00044 -2.30505 D10 0.85092 -0.00001 -0.00004 -0.00024 -0.00028 0.85064 D11 2.06400 -0.00000 -0.00014 -0.00020 -0.00033 2.06367 D12 -1.06365 0.00000 -0.00005 -0.00012 -0.00017 -1.06383 D13 -0.00309 0.00001 0.00016 0.00008 0.00024 -0.00285 D14 3.11664 0.00000 0.00007 0.00003 0.00010 3.11674 D15 3.11971 0.00001 0.00017 0.00004 0.00021 3.11992 D16 -0.04375 0.00000 0.00007 -0.00001 0.00007 -0.04368 D17 0.21748 -0.00001 0.00021 -0.00032 -0.00011 0.21737 D18 2.34242 0.00001 -0.00016 0.00026 0.00010 2.34252 D19 -1.87793 -0.00001 0.00001 -0.00012 -0.00011 -1.87804 D20 -2.90519 -0.00001 0.00021 -0.00029 -0.00008 -2.90527 D21 -0.78025 0.00001 -0.00016 0.00030 0.00013 -0.78012 D22 1.28258 -0.00001 0.00001 -0.00009 -0.00008 1.28251 D23 -0.07209 -0.00000 -0.00014 -0.00007 -0.00022 -0.07230 D24 3.05015 -0.00001 -0.00029 -0.00023 -0.00052 3.04963 D25 3.09102 0.00000 -0.00005 -0.00001 -0.00007 3.09095 D26 -0.06993 -0.00001 -0.00020 -0.00017 -0.00037 -0.07030 D27 2.44851 -0.00002 -0.00049 -0.00045 -0.00094 2.44758 D28 -0.53891 -0.00001 -0.00086 0.00016 -0.00070 -0.53961 D29 -0.71487 -0.00002 -0.00058 -0.00050 -0.00108 -0.71595 D30 2.58089 -0.00002 -0.00095 0.00010 -0.00085 2.58004 D31 0.08814 -0.00000 0.00002 -0.00005 -0.00003 0.08811 D32 -3.10124 -0.00001 -0.00003 -0.00007 -0.00010 -3.10134 D33 -3.03400 0.00001 0.00016 0.00011 0.00028 -3.03373 D34 0.05980 0.00001 0.00012 0.00009 0.00021 0.06001 D35 -0.02739 0.00000 0.00007 0.00016 0.00023 -0.02716 D36 3.09963 0.00000 -0.00001 0.00008 0.00006 3.09969 D37 -3.12026 0.00001 0.00011 0.00019 0.00030 -3.11997 D38 0.00676 0.00000 0.00002 0.00011 0.00013 0.00689 D39 0.04958 0.00002 -0.00046 0.00095 0.00049 0.05007 D40 -3.07514 -0.00001 -0.00077 0.00042 -0.00035 -3.07549 D41 3.03767 0.00002 -0.00009 0.00033 0.00025 3.03792 D42 -0.08704 -0.00002 -0.00039 -0.00020 -0.00059 -0.08764 D43 -0.74557 0.00002 -0.00046 -0.00026 -0.00071 -0.74628 D44 1.33897 -0.00000 0.00007 -0.00104 -0.00097 1.33800 D45 -2.86824 0.00000 0.00010 -0.00097 -0.00087 -2.86910 D46 2.41331 -0.00001 -0.00077 -0.00080 -0.00157 2.41174 D47 -1.78533 -0.00004 -0.00025 -0.00158 -0.00183 -1.78716 D48 0.29064 -0.00003 -0.00022 -0.00151 -0.00173 0.28892 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002903 0.001800 NO RMS Displacement 0.000752 0.001200 YES Predicted change in Energy=-2.125628D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001207 -0.003497 -0.001004 2 6 0 -0.002436 0.000813 1.477602 3 6 0 1.212120 0.003357 2.137344 4 6 0 2.409924 -0.001684 1.394755 5 6 0 2.449391 -0.094365 -0.010601 6 6 0 1.287067 -0.080095 -0.708233 7 1 0 1.265080 -0.110207 -1.789234 8 1 0 3.405522 -0.130369 -0.513403 9 1 0 3.342168 0.087975 1.933083 10 7 0 1.271165 0.037325 3.536238 11 6 0 2.177440 -0.689594 4.283444 12 8 0 3.031943 -1.380895 3.751266 13 6 0 2.009008 -0.574820 5.775692 14 1 0 1.813719 0.454489 6.079199 15 1 0 1.160707 -1.187772 6.091106 16 1 0 2.908453 -0.940500 6.264353 17 1 0 0.532950 0.515815 4.031683 18 6 0 -1.303125 -0.021336 2.196336 19 1 0 -2.128976 -0.256608 1.528748 20 1 0 -1.273148 -0.753922 3.007030 21 1 0 -1.511852 0.952956 2.652735 22 1 0 -0.699048 -0.751595 -0.380059 23 35 0 -0.834125 1.725211 -0.632124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478617 0.000000 3 C 2.457415 1.382176 0.000000 4 C 2.783893 2.413784 1.409326 0.000000 5 C 2.449888 2.869715 2.480737 1.408961 0.000000 6 C 1.469515 2.539141 2.847786 2.385270 1.355688 7 H 2.192379 3.505872 3.928577 3.385296 2.136909 8 H 3.444997 3.949113 3.443161 2.156117 1.080876 9 H 3.861486 3.376601 2.141492 1.080238 2.146673 10 N 3.758529 2.421028 1.400552 2.425746 3.739736 11 C 4.854196 3.619568 2.453115 2.978556 4.343625 12 O 5.016185 4.035606 2.798688 2.800406 4.018229 13 C 6.142303 4.780255 3.769204 4.436421 5.822883 14 H 6.361118 4.967790 4.012937 4.744214 6.147437 15 H 6.313537 4.904085 4.129609 5.002306 6.331435 16 H 6.970277 5.680874 4.560770 4.984265 6.348364 17 H 4.100609 2.659923 2.076633 3.277839 4.514989 18 C 2.555367 1.486223 2.516057 3.798638 4.353996 19 H 2.634746 2.142674 3.406008 4.548027 4.832945 20 H 3.351923 2.126848 2.739777 4.090270 4.837190 21 H 3.201013 2.136785 2.930425 4.227787 4.886889 22 H 1.092562 2.121860 3.249589 3.657600 3.237456 23 Br 2.021020 2.848894 3.849915 4.196934 3.805079 6 7 8 9 10 6 C 0.000000 7 H 1.081644 0.000000 8 H 2.127989 2.491916 0.000000 9 H 3.350855 4.267225 2.457027 0.000000 10 N 4.246124 5.327519 4.580742 2.619489 0.000000 11 C 5.106965 6.168104 4.983037 2.735947 1.381326 12 O 4.962237 5.952612 4.459908 2.357882 2.271106 13 C 6.542723 7.615602 6.457593 4.120954 2.436039 14 H 6.828790 7.907726 6.807224 4.434047 2.633446 15 H 6.890132 7.954357 7.055270 4.865743 2.835562 16 H 7.210142 8.261376 6.844076 4.472781 3.328583 17 H 4.836383 5.900084 5.415443 3.532545 1.009643 18 C 3.892180 4.742187 5.433776 4.654030 2.902714 19 H 4.087124 4.748689 5.900592 5.496875 3.959466 20 H 4.562008 5.464533 5.888312 4.812825 2.716553 21 H 4.494135 5.345349 5.947991 4.982730 3.060089 22 H 2.122089 2.500990 4.153456 4.731483 4.454382 23 Br 2.786463 3.018994 4.629457 5.167421 4.965526 11 12 13 14 15 11 C 0.000000 12 O 1.221182 0.000000 13 C 1.506103 2.407168 0.000000 14 H 2.160082 3.204992 1.090748 0.000000 15 H 2.132972 3.002278 1.093074 1.767367 0.000000 16 H 2.126343 2.554370 1.086975 1.782896 1.773633 17 H 2.054444 3.149779 2.531758 2.415875 2.745453 18 C 4.113019 4.801981 4.907989 5.001775 4.753975 19 H 5.130404 5.730505 5.938072 6.062764 5.701245 20 H 3.679664 4.413704 4.297686 4.519648 3.952644 21 H 4.355233 5.224911 4.948071 4.800890 4.852595 22 H 5.479625 5.602156 6.727413 7.034959 6.747216 23 Br 6.250089 6.618797 7.377916 7.325822 7.593856 16 17 18 19 20 16 H 0.000000 17 H 3.570530 0.000000 18 C 5.927143 2.651075 0.000000 19 H 6.947615 3.734591 1.087684 0.000000 20 H 5.303843 2.433954 1.093073 1.779068 0.000000 21 H 6.013989 2.504756 1.095952 1.762734 1.759527 22 H 7.562934 4.752643 2.745177 2.435826 3.435400 23 Br 8.286996 5.008256 3.357167 3.205247 4.425187 21 22 23 21 H 0.000000 22 H 3.572672 0.000000 23 Br 3.441801 2.493261 0.000000 Stoichiometry C9H11BrNO(1+) Framework group C1[X(C9H11BrNO)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.331657 0.303571 0.789625 2 6 0 0.117702 -0.498326 0.525841 3 6 0 -0.979569 0.133953 -0.027901 4 6 0 -0.917453 1.511059 -0.321025 5 6 0 0.190051 2.321503 -0.001982 6 6 0 1.300306 1.748601 0.524334 7 1 0 2.190001 2.320564 0.750731 8 1 0 0.154808 3.379051 -0.222531 9 1 0 -1.756400 1.960363 -0.832108 10 7 0 -2.146566 -0.580229 -0.327247 11 6 0 -3.420802 -0.090039 -0.117250 12 8 0 -3.606282 1.040863 0.304582 13 6 0 -4.533442 -1.057111 -0.425717 14 1 0 -4.347089 -1.600208 -1.353105 15 1 0 -4.611965 -1.786842 0.384305 16 1 0 -5.469988 -0.510255 -0.498811 17 1 0 -2.055722 -1.551080 -0.589116 18 6 0 0.113077 -1.940506 0.884945 19 1 0 0.960719 -2.202260 1.514265 20 1 0 -0.814839 -2.196846 1.402698 21 1 0 0.161179 -2.565286 -0.014192 22 1 0 1.711555 0.098108 1.793195 23 35 0 2.815566 -0.405910 -0.384757 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588054 0.3405920 0.2967687 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 442 symmetry adapted cartesian basis functions of A symmetry. There are 416 symmetry adapted basis functions of A symmetry. 416 basis functions, 650 primitive gaussians, 442 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 962.5876541497 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 23. 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 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 416 RedAO= T EigKep= 1.74D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 7.62D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385032/Gau-99732.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000007 0.000007 0.000034 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= 10944300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1490. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 537 495. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 19. Iteration 1 A^-1*A deviation from orthogonality is 7.72D-15 for 1253 1222. Error on total polarization charges = 0.01392 SCF Done: E(RB3LYP) = -3053.64719588 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0016 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 -0.000039825 -0.000031136 0.000042728 2 6 0.000017695 -0.000004319 -0.000035663 3 6 0.000023705 -0.000006398 -0.000016915 4 6 -0.000000218 0.000016017 0.000008281 5 6 -0.000035074 0.000021056 -0.000003709 6 6 0.000055530 0.000020105 -0.000010613 7 1 -0.000012383 0.000010116 0.000001184 8 1 0.000000554 0.000026816 -0.000004155 9 1 -0.000002675 0.000014294 0.000009431 10 7 -0.000002303 -0.000008220 0.000043886 11 6 -0.000056622 0.000012635 0.000010225 12 8 0.000057859 0.000004832 -0.000034806 13 6 0.000047483 -0.000021752 -0.000015491 14 1 -0.000000978 -0.000007360 0.000000905 15 1 -0.000005023 0.000004950 -0.000005367 16 1 -0.000011954 -0.000003562 -0.000010886 17 1 0.000004602 0.000000630 0.000001499 18 6 -0.000052630 -0.000047321 0.000016961 19 1 0.000009942 -0.000007799 -0.000000545 20 1 0.000014051 -0.000005684 -0.000003074 21 1 -0.000000671 -0.000010614 0.000007845 22 1 0.000001654 0.000015207 -0.000005007 23 35 -0.000012717 0.000007506 0.000003287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057859 RMS 0.000022064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048123 RMS 0.000011298 Search for a local minimum. Step number 6 out of a maximum of 120 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= -2.88D-07 DEPred=-2.13D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 4.13D-03 DXMaxT set to 1.64D-01 ITU= 0 1 -1 1 1 0 Eigenvalues --- 0.00318 0.00903 0.01167 0.01348 0.01589 Eigenvalues --- 0.01764 0.01846 0.01918 0.01954 0.02081 Eigenvalues --- 0.02150 0.02203 0.02436 0.04051 0.04636 Eigenvalues --- 0.06759 0.07195 0.07233 0.07400 0.07538 Eigenvalues --- 0.11978 0.13299 0.14661 0.15747 0.15910 Eigenvalues --- 0.15987 0.15999 0.16000 0.16001 0.16020 Eigenvalues --- 0.16275 0.16738 0.17460 0.21818 0.22695 Eigenvalues --- 0.23088 0.24423 0.24993 0.24998 0.26005 Eigenvalues --- 0.30324 0.31356 0.31644 0.32475 0.33246 Eigenvalues --- 0.33781 0.33994 0.34347 0.34661 0.34737 Eigenvalues --- 0.35156 0.35402 0.35693 0.36041 0.36565 Eigenvalues --- 0.42706 0.43895 0.45717 0.46232 0.46843 Eigenvalues --- 0.53188 0.54162 0.91265 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-3.34657795D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.35742 -0.34044 -0.39720 0.09507 Iteration 1 RMS(Cart)= 0.00176880 RMS(Int)= 0.00000391 Iteration 2 RMS(Cart)= 0.00000403 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79418 -0.00002 -0.00006 -0.00001 -0.00007 2.79411 R2 2.77698 0.00003 0.00005 0.00006 0.00011 2.77709 R3 2.06464 -0.00001 -0.00002 -0.00005 -0.00007 2.06457 R4 3.81917 0.00001 0.00022 0.00003 0.00025 3.81942 R5 2.61193 0.00001 -0.00027 0.00019 -0.00009 2.61185 R6 2.80855 0.00003 -0.00006 0.00017 0.00011 2.80866 R7 2.66324 -0.00002 0.00004 -0.00001 0.00003 2.66327 R8 2.64666 0.00001 0.00012 -0.00002 0.00011 2.64676 R9 2.66255 0.00000 -0.00020 0.00010 -0.00010 2.66246 R10 2.04135 0.00000 0.00010 -0.00008 0.00002 2.04138 R11 2.56188 -0.00002 0.00019 -0.00016 0.00003 2.56191 R12 2.04256 0.00000 0.00008 -0.00005 0.00003 2.04259 R13 2.04401 -0.00000 0.00003 -0.00003 0.00000 2.04402 R14 2.61033 -0.00003 0.00023 -0.00023 -0.00000 2.61032 R15 1.90795 -0.00000 -0.00006 0.00004 -0.00002 1.90793 R16 2.30770 0.00005 0.00003 0.00004 0.00008 2.30778 R17 2.84612 -0.00002 0.00062 -0.00059 0.00003 2.84615 R18 2.06121 0.00000 0.00004 -0.00001 0.00003 2.06124 R19 2.06561 0.00000 0.00016 -0.00013 0.00003 2.06564 R20 2.05408 -0.00002 -0.00003 -0.00008 -0.00010 2.05398 R21 2.05542 -0.00001 -0.00000 -0.00003 -0.00003 2.05539 R22 2.06561 -0.00001 -0.00005 0.00001 -0.00004 2.06556 R23 2.07105 0.00001 0.00000 0.00002 0.00002 2.07107 A1 2.07553 -0.00001 -0.00024 0.00015 -0.00009 2.07544 A2 1.92555 0.00001 0.00029 -0.00003 0.00026 1.92581 A3 1.88469 0.00001 0.00002 -0.00004 -0.00001 1.88468 A4 1.93710 0.00000 0.00047 -0.00018 0.00029 1.93739 A5 1.82964 -0.00001 -0.00038 0.00002 -0.00036 1.82928 A6 1.78486 -0.00000 -0.00024 0.00008 -0.00015 1.78471 A7 2.06594 -0.00000 0.00014 -0.00013 0.00001 2.06595 A8 2.07797 -0.00000 0.00004 -0.00005 -0.00001 2.07796 A9 2.13913 0.00000 -0.00018 0.00018 0.00000 2.13913 A10 2.08901 0.00001 0.00017 -0.00006 0.00011 2.08912 A11 2.11046 0.00001 -0.00013 0.00017 0.00004 2.11050 A12 2.08351 -0.00002 -0.00004 -0.00011 -0.00015 2.08336 A13 2.15269 -0.00001 -0.00023 0.00012 -0.00011 2.15258 A14 2.06076 -0.00001 -0.00028 0.00011 -0.00016 2.06060 A15 2.06957 0.00001 0.00050 -0.00023 0.00027 2.06984 A16 2.08125 0.00001 0.00008 -0.00005 0.00003 2.08128 A17 2.08399 -0.00000 0.00011 -0.00002 0.00010 2.08408 A18 2.11693 -0.00000 -0.00020 0.00007 -0.00013 2.11680 A19 2.09799 -0.00000 0.00006 -0.00004 0.00003 2.09801 A20 2.05403 -0.00001 -0.00005 0.00000 -0.00004 2.05399 A21 2.13108 0.00001 -0.00002 0.00003 0.00002 2.13110 A22 2.15939 -0.00004 -0.00033 -0.00006 -0.00040 2.15899 A23 2.06099 0.00002 0.00001 0.00014 0.00016 2.06115 A24 2.05292 0.00002 0.00031 -0.00006 0.00025 2.05317 A25 2.11912 -0.00001 -0.00053 0.00047 -0.00006 2.11906 A26 2.00698 -0.00001 0.00053 -0.00055 -0.00003 2.00695 A27 2.15697 0.00001 0.00001 0.00008 0.00009 2.15706 A28 1.94726 -0.00000 -0.00026 -0.00002 -0.00028 1.94697 A29 1.90706 -0.00000 -0.00016 0.00016 0.00001 1.90706 A30 1.90419 0.00001 0.00089 -0.00059 0.00030 1.90449 A31 1.88592 -0.00001 -0.00014 -0.00003 -0.00016 1.88575 A32 1.91828 0.00000 -0.00021 0.00022 0.00001 1.91828 A33 1.90054 0.00000 -0.00013 0.00027 0.00013 1.90068 A34 1.95077 -0.00001 0.00001 -0.00002 -0.00000 1.95077 A35 1.92267 -0.00001 -0.00006 0.00003 -0.00003 1.92264 A36 1.93352 -0.00001 -0.00037 0.00015 -0.00022 1.93330 A37 1.90823 0.00001 0.00037 -0.00011 0.00026 1.90849 A38 1.87894 0.00001 0.00027 -0.00016 0.00011 1.87905 A39 1.86729 0.00000 -0.00022 0.00011 -0.00011 1.86718 D1 0.05849 -0.00000 -0.00006 0.00024 0.00018 0.05867 D2 -3.06495 -0.00000 -0.00024 0.00033 0.00009 -3.06486 D3 2.32509 0.00000 0.00071 0.00009 0.00079 2.32589 D4 -0.79835 0.00000 0.00053 0.00017 0.00071 -0.79764 D5 -2.02072 0.00001 0.00059 0.00015 0.00073 -2.01999 D6 1.13902 0.00001 0.00041 0.00023 0.00065 1.13967 D7 -0.04370 0.00000 -0.00031 -0.00013 -0.00044 -0.04414 D8 3.11199 -0.00000 -0.00022 -0.00012 -0.00033 3.11166 D9 -2.30505 -0.00001 -0.00101 -0.00004 -0.00104 -2.30610 D10 0.85064 -0.00001 -0.00091 -0.00003 -0.00094 0.84970 D11 2.06367 -0.00000 -0.00074 -0.00007 -0.00081 2.06286 D12 -1.06383 -0.00000 -0.00064 -0.00006 -0.00070 -1.06453 D13 -0.00285 0.00000 0.00037 -0.00021 0.00015 -0.00269 D14 3.11674 0.00000 0.00031 -0.00019 0.00012 3.11686 D15 3.11992 0.00000 0.00055 -0.00031 0.00025 3.12016 D16 -0.04368 0.00000 0.00049 -0.00028 0.00021 -0.04347 D17 0.21737 -0.00000 -0.00010 -0.00006 -0.00016 0.21721 D18 2.34252 0.00001 0.00034 -0.00019 0.00015 2.34267 D19 -1.87804 -0.00000 -0.00020 0.00006 -0.00015 -1.87818 D20 -2.90527 -0.00000 -0.00028 0.00003 -0.00025 -2.90552 D21 -0.78012 0.00000 0.00015 -0.00009 0.00006 -0.78006 D22 1.28251 -0.00000 -0.00039 0.00015 -0.00024 1.28227 D23 -0.07230 0.00000 -0.00034 0.00007 -0.00026 -0.07256 D24 3.04963 0.00000 -0.00061 0.00023 -0.00038 3.04925 D25 3.09095 -0.00000 -0.00028 0.00004 -0.00023 3.09072 D26 -0.07030 0.00000 -0.00055 0.00020 -0.00035 -0.07065 D27 2.44758 -0.00000 -0.00161 0.00016 -0.00145 2.44613 D28 -0.53961 -0.00000 -0.00152 0.00001 -0.00151 -0.54112 D29 -0.71595 -0.00000 -0.00167 0.00019 -0.00148 -0.71743 D30 2.58004 -0.00000 -0.00158 0.00004 -0.00154 2.57850 D31 0.08811 -0.00000 -0.00005 0.00005 -0.00000 0.08811 D32 -3.10134 -0.00000 -0.00011 0.00010 -0.00001 -3.10135 D33 -3.03373 -0.00000 0.00023 -0.00011 0.00012 -3.03361 D34 0.06001 -0.00000 0.00017 -0.00006 0.00011 0.06012 D35 -0.02716 0.00000 0.00036 -0.00001 0.00035 -0.02682 D36 3.09969 0.00000 0.00026 -0.00003 0.00023 3.09993 D37 -3.11997 -0.00000 0.00041 -0.00006 0.00035 -3.11962 D38 0.00689 0.00000 0.00031 -0.00008 0.00024 0.00713 D39 0.05007 0.00001 0.00039 -0.00006 0.00034 0.05040 D40 -3.07549 0.00000 0.00006 -0.00005 0.00001 -3.07548 D41 3.03792 0.00001 0.00028 0.00011 0.00039 3.03831 D42 -0.08764 0.00000 -0.00005 0.00012 0.00007 -0.08757 D43 -0.74628 -0.00000 -0.00306 -0.00093 -0.00399 -0.75027 D44 1.33800 -0.00001 -0.00350 -0.00087 -0.00437 1.33364 D45 -2.86910 -0.00001 -0.00322 -0.00080 -0.00402 -2.87313 D46 2.41174 -0.00001 -0.00340 -0.00093 -0.00433 2.40741 D47 -1.78716 -0.00002 -0.00383 -0.00087 -0.00470 -1.79186 D48 0.28892 -0.00001 -0.00356 -0.00080 -0.00436 0.28456 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.009699 0.001800 NO RMS Displacement 0.001769 0.001200 NO Predicted change in Energy=-1.576304D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001171 -0.004127 -0.000904 2 6 0 -0.002446 0.000486 1.477663 3 6 0 1.212075 0.003789 2.137371 4 6 0 2.409968 -0.000602 1.394893 5 6 0 2.449486 -0.093670 -0.010385 6 6 0 1.287155 -0.080449 -0.708056 7 1 0 1.265191 -0.111115 -1.789045 8 1 0 3.405603 -0.129132 -0.513287 9 1 0 3.342012 0.090010 1.933433 10 7 0 1.271175 0.037931 3.536314 11 6 0 2.177035 -0.689869 4.283160 12 8 0 3.030974 -1.381612 3.750558 13 6 0 2.009142 -0.575075 5.775481 14 1 0 1.818851 0.455109 6.079243 15 1 0 1.157631 -1.183782 6.090523 16 1 0 2.906611 -0.945313 6.264225 17 1 0 0.533493 0.517155 4.031823 18 6 0 -1.303168 -0.022066 2.196441 19 1 0 -2.128930 -0.257666 1.528888 20 1 0 -1.272790 -0.754355 3.007358 21 1 0 -1.512028 0.952284 2.652685 22 1 0 -0.699209 -0.752009 -0.380049 23 35 0 -0.833847 1.724757 -0.632377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478578 0.000000 3 C 2.457350 1.382131 0.000000 4 C 2.783984 2.413834 1.409341 0.000000 5 C 2.449970 2.869690 2.480633 1.408911 0.000000 6 C 1.469573 2.539092 2.847664 2.385264 1.355704 7 H 2.192405 3.505814 3.928455 3.385290 2.136935 8 H 3.445043 3.949111 3.443142 2.156145 1.080892 9 H 3.861572 3.376557 2.141415 1.080250 2.146804 10 N 3.758536 2.421065 1.400608 2.425700 3.739627 11 C 4.853641 3.619053 2.452901 2.978495 4.343295 12 O 5.015041 4.034586 2.798232 2.800355 4.017662 13 C 6.142031 4.780062 3.769117 4.436240 5.822533 14 H 6.362629 4.969743 4.013754 4.743440 6.146741 15 H 6.311456 4.901709 4.128039 5.001720 6.330743 16 H 6.969882 5.680521 4.561049 4.984929 6.348620 17 H 4.100974 2.660435 2.076769 3.277596 4.514818 18 C 2.555377 1.486281 2.516070 3.798727 4.354036 19 H 2.634745 2.142710 3.406013 4.548147 4.833027 20 H 3.351934 2.126859 2.739747 4.090342 4.837212 21 H 3.200942 2.136688 2.930175 4.227539 4.886671 22 H 1.092525 2.121985 3.249867 3.658144 3.237953 23 Br 2.021152 2.848966 3.849550 4.196312 3.804449 6 7 8 9 10 6 C 0.000000 7 H 1.081646 0.000000 8 H 2.127940 2.491836 0.000000 9 H 3.350964 4.267373 2.457337 0.000000 10 N 4.246051 5.327448 4.580717 2.619219 0.000000 11 C 5.106420 6.167502 4.982942 2.736165 1.381324 12 O 4.961166 5.951415 4.459756 2.358889 2.271100 13 C 6.542337 7.615167 6.457366 4.120705 2.436029 14 H 6.829125 7.908040 6.805922 4.431823 2.634477 15 H 6.888745 7.952973 7.055209 4.865744 2.833630 16 H 7.209947 8.261071 6.844693 4.474061 3.329101 17 H 4.836486 5.900221 5.415232 3.531780 1.009633 18 C 3.892209 4.742204 5.433841 4.653970 2.902775 19 H 4.087171 4.748707 5.900683 5.496885 3.959527 20 H 4.561993 5.464484 5.888397 4.812761 2.716481 21 H 4.494057 5.345346 5.947767 4.982223 3.059912 22 H 2.122316 2.500976 4.153939 4.732088 4.454696 23 Br 2.786243 3.018985 4.628610 5.166583 4.965329 11 12 13 14 15 11 C 0.000000 12 O 1.221222 0.000000 13 C 1.506117 2.407271 0.000000 14 H 2.159903 3.203991 1.090761 0.000000 15 H 2.133002 3.003996 1.093090 1.767286 0.000000 16 H 2.126535 2.554280 1.086921 1.782868 1.773688 17 H 2.054583 3.149895 2.531966 2.418248 2.742441 18 C 4.112442 4.800878 4.907825 5.005083 4.750683 19 H 5.129733 5.729196 5.937840 6.066198 5.698043 20 H 3.678740 4.412277 4.297176 4.522999 3.949337 21 H 4.354803 5.224104 4.948063 4.804503 4.848566 22 H 5.479248 5.601122 6.727333 7.037059 6.745560 23 Br 6.249667 6.617892 7.377836 7.327664 7.590980 16 17 18 19 20 16 H 0.000000 17 H 3.571291 0.000000 18 C 5.926339 2.651926 0.000000 19 H 6.946434 3.735442 1.087666 0.000000 20 H 5.301984 2.434938 1.093049 1.779199 0.000000 21 H 6.014023 2.505098 1.095964 1.762801 1.759444 22 H 7.562121 4.753414 2.745156 2.435676 3.435626 23 Br 8.287546 5.008262 3.357658 3.205980 4.425646 21 22 23 21 H 0.000000 22 H 3.572500 0.000000 23 Br 3.442132 2.493224 0.000000 Stoichiometry C9H11BrNO(1+) Framework group C1[X(C9H11BrNO)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.331407 0.303169 0.790091 2 6 0 0.117480 -0.498546 0.525842 3 6 0 -0.979431 0.133825 -0.028394 4 6 0 -0.917079 1.510873 -0.321811 5 6 0 0.190304 2.321193 -0.002258 6 6 0 1.300187 1.748272 0.524861 7 1 0 2.189743 2.320206 0.751885 8 1 0 0.155448 3.378729 -0.223008 9 1 0 -1.755748 1.959922 -0.833602 10 7 0 -2.146521 -0.580169 -0.328088 11 6 0 -3.420508 -0.089844 -0.116920 12 8 0 -3.605396 1.040834 0.305888 13 6 0 -4.533562 -1.056316 -0.425839 14 1 0 -4.349487 -1.595450 -1.356006 15 1 0 -4.608948 -1.789569 0.381319 16 1 0 -5.470750 -0.510016 -0.493902 17 1 0 -2.055840 -1.550720 -0.591085 18 6 0 0.112544 -1.940784 0.884949 19 1 0 0.959989 -2.202671 1.514448 20 1 0 -0.815657 -2.197011 1.402199 21 1 0 0.160767 -2.565374 -0.014328 22 1 0 1.711506 0.097305 1.793463 23 35 0 2.815421 -0.405768 -0.384714 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588957 0.3406283 0.2968161 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 442 symmetry adapted cartesian basis functions of A symmetry. There are 416 symmetry adapted basis functions of A symmetry. 416 basis functions, 650 primitive gaussians, 442 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 962.6082389118 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 23. 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 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 416 RedAO= T EigKep= 1.74D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 7.62D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385032/Gau-99732.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000100 0.000000 0.000032 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10944300. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1519. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1018 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1274 1222. Error on total polarization charges = 0.01392 SCF Done: E(RB3LYP) = -3053.64719610 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0016 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 -0.000003048 -0.000006956 0.000009234 2 6 -0.000025516 -0.000010434 -0.000017397 3 6 0.000025411 0.000013111 0.000006219 4 6 -0.000038898 0.000014486 0.000052417 5 6 -0.000005702 0.000018470 -0.000056559 6 6 0.000025065 0.000014013 0.000007633 7 1 -0.000007672 0.000016215 0.000003286 8 1 -0.000003867 0.000022605 0.000008612 9 1 0.000004859 0.000007478 -0.000012852 10 7 0.000027634 -0.000041175 0.000016199 11 6 0.000000145 0.000029344 0.000016931 12 8 0.000014918 0.000024693 -0.000019658 13 6 -0.000021995 -0.000033265 -0.000032877 14 1 0.000003985 -0.000001326 -0.000001755 15 1 0.000004769 0.000012870 0.000002880 16 1 0.000016779 -0.000011285 -0.000017382 17 1 -0.000005227 -0.000007088 0.000010576 18 6 0.000003926 -0.000002942 0.000010461 19 1 0.000000125 -0.000016421 0.000003270 20 1 0.000003859 -0.000024705 -0.000003296 21 1 -0.000014085 -0.000017634 0.000002085 22 1 0.000007320 0.000000145 -0.000002221 23 35 -0.000012785 -0.000000199 0.000014194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056559 RMS 0.000018269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052473 RMS 0.000011027 Search for a local minimum. Step number 7 out of a maximum of 120 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= -2.19D-07 DEPred=-1.58D-07 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.13D-02 DXMaxT set to 1.64D-01 ITU= 0 0 1 -1 1 1 0 Eigenvalues --- 0.00087 0.00903 0.01190 0.01348 0.01692 Eigenvalues --- 0.01764 0.01850 0.01944 0.01955 0.02088 Eigenvalues --- 0.02150 0.02271 0.02543 0.04047 0.04657 Eigenvalues --- 0.06923 0.07190 0.07233 0.07413 0.07655 Eigenvalues --- 0.11992 0.13347 0.14679 0.15907 0.15935 Eigenvalues --- 0.15988 0.15999 0.16000 0.16004 0.16073 Eigenvalues --- 0.16278 0.17253 0.18605 0.21978 0.23023 Eigenvalues --- 0.23632 0.24421 0.24997 0.25073 0.25934 Eigenvalues --- 0.30463 0.31393 0.31681 0.32547 0.33380 Eigenvalues --- 0.33851 0.34014 0.34371 0.34510 0.34728 Eigenvalues --- 0.35275 0.35401 0.35823 0.36075 0.37336 Eigenvalues --- 0.43524 0.43866 0.45984 0.46252 0.47229 Eigenvalues --- 0.53350 0.61685 0.92046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-6.03066260D-07. 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 6 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.90500 -0.09500 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00383062 RMS(Int)= 0.00001934 Iteration 2 RMS(Cart)= 0.00001995 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79411 -0.00000 -0.00015 0.00007 -0.00008 2.79403 R2 2.77709 0.00001 0.00022 -0.00013 0.00009 2.77718 R3 2.06457 -0.00000 -0.00014 0.00002 -0.00012 2.06445 R4 3.81942 -0.00000 0.00051 -0.00007 0.00043 3.81986 R5 2.61185 0.00002 -0.00018 -0.00004 -0.00022 2.61163 R6 2.80866 0.00000 0.00022 -0.00015 0.00007 2.80874 R7 2.66327 -0.00002 0.00006 0.00001 0.00007 2.66334 R8 2.64676 -0.00001 0.00022 -0.00003 0.00019 2.64695 R9 2.66246 0.00003 -0.00019 0.00007 -0.00012 2.66233 R10 2.04138 -0.00000 0.00005 -0.00002 0.00003 2.04140 R11 2.56191 -0.00003 0.00006 0.00001 0.00007 2.56198 R12 2.04259 -0.00001 0.00007 -0.00004 0.00002 2.04261 R13 2.04402 -0.00000 0.00001 -0.00001 0.00000 2.04402 R14 2.61032 -0.00005 -0.00000 -0.00005 -0.00005 2.61027 R15 1.90793 0.00001 -0.00004 0.00002 -0.00001 1.90792 R16 2.30778 0.00000 0.00016 -0.00009 0.00006 2.30784 R17 2.84615 -0.00004 0.00006 -0.00002 0.00005 2.84619 R18 2.06124 0.00000 0.00005 0.00003 0.00008 2.06132 R19 2.06564 -0.00001 0.00007 -0.00005 0.00001 2.06565 R20 2.05398 0.00000 -0.00021 0.00013 -0.00008 2.05390 R21 2.05539 -0.00000 -0.00007 0.00004 -0.00003 2.05536 R22 2.06556 0.00000 -0.00009 0.00006 -0.00003 2.06553 R23 2.07107 -0.00000 0.00005 -0.00003 0.00001 2.07109 A1 2.07544 0.00001 -0.00018 0.00010 -0.00008 2.07536 A2 1.92581 0.00000 0.00053 -0.00006 0.00048 1.92629 A3 1.88468 -0.00001 -0.00003 -0.00013 -0.00016 1.88451 A4 1.93739 -0.00001 0.00059 -0.00007 0.00052 1.93791 A5 1.82928 0.00000 -0.00074 0.00006 -0.00068 1.82860 A6 1.78471 0.00000 -0.00032 0.00010 -0.00022 1.78449 A7 2.06595 -0.00001 0.00003 -0.00006 -0.00003 2.06592 A8 2.07796 0.00000 -0.00002 0.00005 0.00003 2.07799 A9 2.13913 0.00001 -0.00001 0.00001 0.00001 2.13913 A10 2.08912 -0.00000 0.00022 -0.00005 0.00017 2.08929 A11 2.11050 0.00002 0.00007 0.00004 0.00010 2.11061 A12 2.08336 -0.00002 -0.00029 0.00002 -0.00027 2.08309 A13 2.15258 0.00001 -0.00023 0.00013 -0.00010 2.15248 A14 2.06060 0.00001 -0.00033 0.00016 -0.00017 2.06043 A15 2.06984 -0.00002 0.00055 -0.00029 0.00027 2.07011 A16 2.08128 -0.00001 0.00007 -0.00012 -0.00004 2.08124 A17 2.08408 -0.00000 0.00020 -0.00001 0.00018 2.08427 A18 2.11680 0.00001 -0.00027 0.00013 -0.00014 2.11666 A19 2.09801 -0.00000 0.00005 0.00001 0.00006 2.09807 A20 2.05399 -0.00000 -0.00009 0.00006 -0.00004 2.05395 A21 2.13110 0.00000 0.00004 -0.00007 -0.00003 2.13107 A22 2.15899 -0.00002 -0.00079 0.00018 -0.00061 2.15838 A23 2.06115 0.00001 0.00030 -0.00003 0.00027 2.06142 A24 2.05317 0.00000 0.00049 -0.00012 0.00037 2.05354 A25 2.11906 -0.00001 -0.00012 -0.00009 -0.00021 2.11885 A26 2.00695 -0.00001 -0.00004 0.00001 -0.00003 2.00692 A27 2.15706 0.00002 0.00017 0.00008 0.00025 2.15731 A28 1.94697 -0.00001 -0.00057 -0.00015 -0.00072 1.94625 A29 1.90706 0.00003 0.00000 0.00035 0.00035 1.90742 A30 1.90449 -0.00002 0.00064 -0.00031 0.00033 1.90482 A31 1.88575 -0.00001 -0.00034 0.00009 -0.00025 1.88550 A32 1.91828 0.00001 0.00001 -0.00006 -0.00005 1.91823 A33 1.90068 0.00001 0.00027 0.00009 0.00036 1.90104 A34 1.95077 -0.00000 -0.00001 -0.00001 -0.00002 1.95075 A35 1.92264 -0.00000 -0.00006 0.00001 -0.00005 1.92258 A36 1.93330 0.00001 -0.00046 0.00024 -0.00021 1.93308 A37 1.90849 -0.00000 0.00054 -0.00027 0.00027 1.90876 A38 1.87905 -0.00001 0.00023 -0.00007 0.00016 1.87921 A39 1.86718 0.00000 -0.00023 0.00009 -0.00015 1.86703 D1 0.05867 0.00000 0.00035 -0.00005 0.00031 0.05898 D2 -3.06486 0.00000 0.00018 -0.00013 0.00005 -3.06481 D3 2.32589 0.00000 0.00161 -0.00011 0.00150 2.32739 D4 -0.79764 0.00000 0.00143 -0.00019 0.00124 -0.79640 D5 -2.01999 0.00000 0.00148 -0.00009 0.00139 -2.01859 D6 1.13967 -0.00000 0.00131 -0.00018 0.00113 1.14080 D7 -0.04414 0.00000 -0.00090 0.00028 -0.00062 -0.04476 D8 3.11166 0.00000 -0.00067 0.00017 -0.00050 3.11116 D9 -2.30610 -0.00000 -0.00213 0.00033 -0.00180 -2.30790 D10 0.84970 -0.00000 -0.00190 0.00022 -0.00168 0.84802 D11 2.06286 -0.00000 -0.00164 0.00022 -0.00143 2.06144 D12 -1.06453 -0.00000 -0.00142 0.00011 -0.00131 -1.06584 D13 -0.00269 -0.00000 0.00033 -0.00021 0.00012 -0.00257 D14 3.11686 -0.00000 0.00025 0.00000 0.00026 3.11712 D15 3.12016 -0.00000 0.00051 -0.00012 0.00039 3.12055 D16 -0.04347 0.00000 0.00043 0.00009 0.00053 -0.04294 D17 0.21721 0.00000 -0.00033 0.00014 -0.00019 0.21702 D18 2.34267 -0.00000 0.00031 -0.00020 0.00011 2.34278 D19 -1.87818 0.00000 -0.00030 0.00006 -0.00024 -1.87842 D20 -2.90552 0.00000 -0.00051 0.00005 -0.00046 -2.90598 D21 -0.78006 -0.00001 0.00013 -0.00029 -0.00016 -0.78023 D22 1.28227 0.00000 -0.00048 -0.00002 -0.00051 1.28176 D23 -0.07256 0.00000 -0.00054 0.00026 -0.00028 -0.07284 D24 3.04925 0.00001 -0.00080 0.00029 -0.00051 3.04874 D25 3.09072 -0.00000 -0.00047 0.00005 -0.00042 3.09030 D26 -0.07065 0.00000 -0.00073 0.00008 -0.00065 -0.07130 D27 2.44613 0.00000 -0.00298 0.00036 -0.00262 2.44351 D28 -0.54112 0.00000 -0.00309 0.00023 -0.00286 -0.54398 D29 -0.71743 0.00001 -0.00305 0.00058 -0.00248 -0.71991 D30 2.57850 0.00001 -0.00316 0.00045 -0.00272 2.57579 D31 0.08811 0.00000 -0.00001 -0.00003 -0.00004 0.08807 D32 -3.10135 0.00000 -0.00004 0.00000 -0.00003 -3.10138 D33 -3.03361 -0.00000 0.00026 -0.00006 0.00020 -3.03341 D34 0.06012 -0.00000 0.00023 -0.00003 0.00021 0.06032 D35 -0.02682 -0.00000 0.00071 -0.00024 0.00048 -0.02634 D36 3.09993 -0.00000 0.00047 -0.00012 0.00035 3.10028 D37 -3.11962 -0.00000 0.00073 -0.00027 0.00046 -3.11915 D38 0.00713 -0.00000 0.00049 -0.00015 0.00034 0.00747 D39 0.05040 -0.00000 0.00072 -0.00046 0.00026 0.05066 D40 -3.07548 0.00000 -0.00002 -0.00017 -0.00018 -3.07566 D41 3.03831 0.00000 0.00081 -0.00032 0.00049 3.03880 D42 -0.08757 0.00000 0.00008 -0.00003 0.00005 -0.08752 D43 -0.75027 -0.00001 -0.00805 -0.00150 -0.00955 -0.75982 D44 1.33364 -0.00002 -0.00883 -0.00125 -0.01008 1.32356 D45 -2.87313 -0.00000 -0.00813 -0.00111 -0.00924 -2.88236 D46 2.40741 -0.00001 -0.00880 -0.00119 -0.00999 2.39742 D47 -1.79186 -0.00001 -0.00958 -0.00095 -0.01052 -1.80239 D48 0.28456 -0.00000 -0.00888 -0.00081 -0.00968 0.27488 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.021918 0.001800 NO RMS Displacement 0.003831 0.001200 NO Predicted change in Energy=-3.012118D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001172 -0.005319 -0.000747 2 6 0 -0.002503 -0.000249 1.477777 3 6 0 1.211906 0.004571 2.137436 4 6 0 2.409964 0.001390 1.395148 5 6 0 2.449700 -0.092255 -0.010021 6 6 0 1.287339 -0.080873 -0.707749 7 1 0 1.265465 -0.112377 -1.788715 8 1 0 3.405816 -0.126700 -0.513023 9 1 0 3.341707 0.093671 1.933954 10 7 0 1.271107 0.038905 3.536469 11 6 0 2.176272 -0.690343 4.282698 12 8 0 3.029047 -1.382948 3.749276 13 6 0 2.009408 -0.575385 5.775146 14 1 0 1.830450 0.456757 6.079303 15 1 0 1.150928 -1.174505 6.089673 16 1 0 2.902619 -0.955648 6.263899 17 1 0 0.534360 0.519385 4.032135 18 6 0 -1.303248 -0.023645 2.196570 19 1 0 -2.128809 -0.259941 1.529041 20 1 0 -1.272187 -0.755581 3.007759 21 1 0 -1.512597 0.950694 2.652629 22 1 0 -0.699341 -0.752846 -0.380157 23 35 0 -0.833421 1.723922 -0.632543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478537 0.000000 3 C 2.457193 1.382013 0.000000 4 C 2.784034 2.413882 1.409377 0.000000 5 C 2.450089 2.869722 2.480540 1.408847 0.000000 6 C 1.469621 2.539038 2.847467 2.385211 1.355743 7 H 2.192426 3.505751 3.928257 3.385234 2.136954 8 H 3.445106 3.949165 3.443167 2.156211 1.080904 9 H 3.861611 3.376486 2.141354 1.080265 2.146923 10 N 3.758535 2.421121 1.400706 2.425624 3.739502 11 C 4.852651 3.618131 2.452562 2.978430 4.342799 12 O 5.012840 4.032600 2.797363 2.800281 4.016696 13 C 6.141574 4.779744 3.768992 4.435932 5.821978 14 H 6.366064 4.974194 4.015643 4.741782 6.145302 15 H 6.307309 4.896822 4.124818 5.000646 6.329640 16 H 6.969025 5.679744 4.561604 4.986318 6.349224 17 H 4.101675 2.661388 2.077014 3.277180 4.514605 18 C 2.555396 1.486321 2.516007 3.798795 4.354121 19 H 2.634749 2.142719 3.405949 4.548261 4.833175 20 H 3.351931 2.126845 2.739710 4.090446 4.837297 21 H 3.200916 2.136576 2.929759 4.227164 4.886435 22 H 1.092459 2.122240 3.250356 3.659010 3.238803 23 Br 2.021382 2.848972 3.848676 4.195020 3.803277 6 7 8 9 10 6 C 0.000000 7 H 1.081646 0.000000 8 H 2.127901 2.491726 0.000000 9 H 3.351043 4.267493 2.457716 0.000000 10 N 4.245939 5.327336 4.580697 2.618861 0.000000 11 C 5.105509 6.166496 4.982811 2.736698 1.381298 12 O 4.959236 5.949279 4.459518 2.360837 2.270970 13 C 6.541702 7.614449 6.456961 4.120366 2.436004 14 H 6.829940 7.908782 6.803010 4.427148 2.636943 15 H 6.886188 7.950487 7.055353 4.865982 2.829427 16 H 7.209594 8.260507 6.845950 4.476862 3.330141 17 H 4.836713 5.900503 5.414900 3.530551 1.009625 18 C 3.892234 4.742221 5.433948 4.653852 2.902852 19 H 4.087219 4.748724 5.900835 5.496866 3.959610 20 H 4.561952 5.464390 5.888557 4.812723 2.716448 21 H 4.493986 5.345399 5.947513 4.981490 3.059664 22 H 2.122678 2.500940 4.154759 4.733050 4.455277 23 Br 2.785779 3.018949 4.627117 5.164912 4.964774 11 12 13 14 15 11 C 0.000000 12 O 1.221256 0.000000 13 C 1.506141 2.407483 0.000000 14 H 2.159448 3.201589 1.090804 0.000000 15 H 2.133284 3.008029 1.093096 1.767165 0.000000 16 H 2.126764 2.553801 1.086879 1.782838 1.773887 17 H 2.054775 3.149976 2.532268 2.423771 2.735486 18 C 4.111384 4.798686 4.907578 5.012631 4.743808 19 H 5.128508 5.726611 5.937488 6.074065 5.691438 20 H 3.677172 4.409541 4.296483 4.531059 3.942737 21 H 4.354065 5.222552 4.948085 4.812694 4.839846 22 H 5.478620 5.599118 6.727300 7.041846 6.742402 23 Br 6.248721 6.616014 7.377464 7.331493 7.584636 16 17 18 19 20 16 H 0.000000 17 H 3.572835 0.000000 18 C 5.924620 2.653485 0.000000 19 H 6.943930 3.737017 1.087650 0.000000 20 H 5.298253 2.436903 1.093034 1.779345 0.000000 21 H 6.014112 2.505812 1.095971 1.762897 1.759343 22 H 7.560339 4.754882 2.745170 2.435440 3.436005 23 Br 8.288486 5.008089 3.358363 3.207209 4.426313 21 22 23 21 H 0.000000 22 H 3.572286 0.000000 23 Br 3.442603 2.493201 0.000000 Stoichiometry C9H11BrNO(1+) Framework group C1[X(C9H11BrNO)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.330984 0.302579 0.790960 2 6 0 0.117109 -0.498891 0.525962 3 6 0 -0.979101 0.133584 -0.029251 4 6 0 -0.916321 1.510541 -0.323174 5 6 0 0.190846 2.320729 -0.002823 6 6 0 1.300082 1.747727 0.525668 7 1 0 2.189414 2.319616 0.753680 8 1 0 0.156608 3.378219 -0.223949 9 1 0 -1.754443 1.959265 -0.836174 10 7 0 -2.146394 -0.580041 -0.329489 11 6 0 -3.419942 -0.089506 -0.116338 12 8 0 -3.603681 1.040672 0.308404 13 6 0 -4.533713 -1.054873 -0.426242 14 1 0 -4.354619 -1.584969 -1.362606 15 1 0 -4.602369 -1.795966 0.374338 16 1 0 -5.472239 -0.509693 -0.483277 17 1 0 -2.056042 -1.550068 -0.594496 18 6 0 0.111624 -1.941155 0.885117 19 1 0 0.958698 -2.203225 1.515012 20 1 0 -0.817022 -2.197133 1.401658 21 1 0 0.160064 -2.565596 -0.014261 22 1 0 1.711482 0.096093 1.793981 23 35 0 2.815007 -0.405601 -0.384685 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589933 0.3407131 0.2969177 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 442 symmetry adapted cartesian basis functions of A symmetry. There are 416 symmetry adapted basis functions of A symmetry. 416 basis functions, 650 primitive gaussians, 442 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 962.6589092400 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 23. 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 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 416 RedAO= T EigKep= 1.74D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 7.62D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385032/Gau-99732.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000179 -0.000006 0.000063 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10887075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1765. Iteration 1 A*A^-1 deviation from orthogonality is 1.54D-15 for 1466 1280. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1765. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1248 1217. Error on total polarization charges = 0.01392 SCF Done: E(RB3LYP) = -3053.64719627 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0016 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 0.000026331 0.000045980 -0.000027568 2 6 -0.000084792 -0.000005292 -0.000018732 3 6 0.000072494 0.000026039 0.000059719 4 6 -0.000082994 0.000011035 0.000104893 5 6 0.000000140 0.000016083 -0.000114989 6 6 0.000014400 -0.000008049 0.000027031 7 1 -0.000006004 0.000025521 0.000003569 8 1 -0.000004622 0.000018271 0.000023917 9 1 0.000013727 -0.000003005 -0.000031412 10 7 0.000048053 -0.000057162 -0.000020715 11 6 0.000039421 0.000038741 0.000018467 12 8 0.000000147 0.000033068 0.000002166 13 6 -0.000074763 -0.000039642 -0.000049731 14 1 0.000007368 0.000003197 -0.000003591 15 1 0.000015489 0.000022934 0.000007302 16 1 0.000031310 -0.000013272 -0.000030933 17 1 -0.000017696 -0.000021721 0.000017562 18 6 0.000049837 0.000029525 0.000006039 19 1 -0.000012019 -0.000023617 0.000009300 20 1 -0.000006622 -0.000041431 -0.000005972 21 1 -0.000027293 -0.000023561 -0.000004492 22 1 0.000015968 -0.000023982 0.000002172 23 35 -0.000017879 -0.000009659 0.000025999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114989 RMS 0.000035995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065719 RMS 0.000020942 Search for a local minimum. Step number 8 out of a maximum of 120 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= -1.74D-07 DEPred=-3.01D-07 R= 5.77D-01 Trust test= 5.77D-01 RLast= 2.52D-02 DXMaxT set to 1.64D-01 ITU= 0 0 0 1 -1 1 1 0 Eigenvalues --- 0.00050 0.00903 0.01209 0.01350 0.01763 Eigenvalues --- 0.01783 0.01860 0.01949 0.01966 0.02105 Eigenvalues --- 0.02150 0.02316 0.02727 0.04079 0.04800 Eigenvalues --- 0.06937 0.07195 0.07234 0.07402 0.07729 Eigenvalues --- 0.11996 0.13385 0.14683 0.15910 0.15949 Eigenvalues --- 0.15990 0.16000 0.16004 0.16010 0.16118 Eigenvalues --- 0.16258 0.17237 0.19393 0.21976 0.23064 Eigenvalues --- 0.24360 0.24413 0.24998 0.25189 0.26072 Eigenvalues --- 0.30508 0.31470 0.31799 0.32533 0.33519 Eigenvalues --- 0.33865 0.34040 0.34420 0.34453 0.34735 Eigenvalues --- 0.35295 0.35405 0.35747 0.36025 0.38072 Eigenvalues --- 0.43879 0.43951 0.46008 0.46244 0.48129 Eigenvalues --- 0.53322 0.65701 0.92466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-3.86596041D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.90198 -0.90198 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00326427 RMS(Int)= 0.00001482 Iteration 2 RMS(Cart)= 0.00001526 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79403 0.00001 -0.00007 0.00004 -0.00003 2.79400 R2 2.77718 -0.00001 0.00008 -0.00005 0.00003 2.77721 R3 2.06445 0.00001 -0.00011 0.00003 -0.00008 2.06437 R4 3.81986 -0.00001 0.00039 -0.00006 0.00033 3.82019 R5 2.61163 0.00006 -0.00020 0.00008 -0.00012 2.61151 R6 2.80874 -0.00001 0.00007 -0.00004 0.00003 2.80876 R7 2.66334 -0.00004 0.00006 -0.00004 0.00002 2.66335 R8 2.64695 -0.00004 0.00017 -0.00007 0.00009 2.64705 R9 2.66233 0.00006 -0.00011 0.00006 -0.00005 2.66229 R10 2.04140 -0.00000 0.00003 -0.00000 0.00002 2.04143 R11 2.56198 -0.00004 0.00007 -0.00002 0.00005 2.56203 R12 2.04261 -0.00001 0.00002 -0.00002 0.00001 2.04262 R13 2.04402 -0.00000 0.00000 0.00000 0.00000 2.04402 R14 2.61027 -0.00007 -0.00004 0.00000 -0.00004 2.61023 R15 1.90792 0.00001 -0.00001 0.00001 -0.00001 1.90791 R16 2.30784 -0.00002 0.00006 -0.00002 0.00004 2.30788 R17 2.84619 -0.00006 0.00004 -0.00003 0.00001 2.84620 R18 2.06132 0.00001 0.00007 0.00002 0.00009 2.06141 R19 2.06565 -0.00002 0.00001 -0.00002 -0.00001 2.06564 R20 2.05390 0.00001 -0.00007 0.00002 -0.00005 2.05385 R21 2.05536 0.00001 -0.00003 0.00002 -0.00001 2.05535 R22 2.06553 0.00001 -0.00003 0.00002 -0.00000 2.06553 R23 2.07109 -0.00001 0.00001 -0.00002 -0.00000 2.07108 A1 2.07536 0.00003 -0.00007 0.00004 -0.00004 2.07532 A2 1.92629 -0.00001 0.00043 -0.00012 0.00032 1.92660 A3 1.88451 -0.00003 -0.00015 -0.00002 -0.00017 1.88434 A4 1.93791 -0.00002 0.00047 -0.00014 0.00033 1.93824 A5 1.82860 0.00002 -0.00061 0.00019 -0.00042 1.82818 A6 1.78449 0.00001 -0.00020 0.00009 -0.00011 1.78438 A7 2.06592 -0.00002 -0.00003 -0.00001 -0.00003 2.06589 A8 2.07799 0.00000 0.00002 0.00000 0.00003 2.07801 A9 2.13913 0.00002 0.00001 0.00000 0.00001 2.13914 A10 2.08929 -0.00002 0.00015 -0.00005 0.00010 2.08939 A11 2.11061 0.00003 0.00009 -0.00002 0.00007 2.11068 A12 2.08309 -0.00001 -0.00024 0.00007 -0.00017 2.08292 A13 2.15248 0.00003 -0.00009 0.00005 -0.00004 2.15243 A14 2.06043 0.00002 -0.00015 0.00009 -0.00006 2.06037 A15 2.07011 -0.00005 0.00024 -0.00014 0.00010 2.07021 A16 2.08124 -0.00001 -0.00004 -0.00001 -0.00005 2.08119 A17 2.08427 -0.00002 0.00017 -0.00008 0.00009 2.08436 A18 2.11666 0.00003 -0.00013 0.00009 -0.00004 2.11662 A19 2.09807 -0.00000 0.00006 -0.00001 0.00004 2.09812 A20 2.05395 -0.00000 -0.00003 0.00000 -0.00003 2.05392 A21 2.13107 0.00000 -0.00002 0.00001 -0.00002 2.13105 A22 2.15838 0.00003 -0.00055 0.00024 -0.00032 2.15806 A23 2.06142 -0.00000 0.00024 -0.00010 0.00015 2.06157 A24 2.05354 -0.00002 0.00033 -0.00013 0.00021 2.05375 A25 2.11885 0.00002 -0.00019 0.00012 -0.00008 2.11877 A26 2.00692 -0.00004 -0.00003 -0.00010 -0.00012 2.00680 A27 2.15731 0.00002 0.00023 -0.00002 0.00021 2.15752 A28 1.94625 -0.00001 -0.00065 -0.00004 -0.00069 1.94557 A29 1.90742 0.00005 0.00032 0.00014 0.00046 1.90787 A30 1.90482 -0.00006 0.00030 -0.00014 0.00015 1.90497 A31 1.88550 -0.00001 -0.00023 0.00003 -0.00020 1.88531 A32 1.91823 0.00002 -0.00005 -0.00002 -0.00007 1.91817 A33 1.90104 0.00002 0.00032 0.00004 0.00037 1.90140 A34 1.95075 0.00001 -0.00002 0.00003 0.00002 1.95077 A35 1.92258 -0.00000 -0.00005 0.00001 -0.00004 1.92254 A36 1.93308 0.00003 -0.00019 0.00011 -0.00008 1.93300 A37 1.90876 -0.00002 0.00024 -0.00015 0.00010 1.90886 A38 1.87921 -0.00002 0.00015 -0.00006 0.00009 1.87929 A39 1.86703 0.00000 -0.00013 0.00005 -0.00008 1.86696 D1 0.05898 0.00001 0.00028 -0.00002 0.00026 0.05923 D2 -3.06481 0.00001 0.00004 0.00007 0.00012 -3.06470 D3 2.32739 -0.00001 0.00136 -0.00032 0.00103 2.32842 D4 -0.79640 -0.00001 0.00112 -0.00023 0.00089 -0.79551 D5 -2.01859 -0.00001 0.00126 -0.00028 0.00097 -2.01762 D6 1.14080 -0.00001 0.00102 -0.00019 0.00083 1.14163 D7 -0.04476 0.00000 -0.00056 0.00018 -0.00038 -0.04514 D8 3.11116 0.00000 -0.00046 0.00015 -0.00030 3.11085 D9 -2.30790 0.00001 -0.00162 0.00046 -0.00116 -2.30906 D10 0.84802 0.00001 -0.00152 0.00044 -0.00108 0.84694 D11 2.06144 -0.00001 -0.00129 0.00032 -0.00096 2.06047 D12 -1.06584 -0.00001 -0.00118 0.00030 -0.00088 -1.06672 D13 -0.00257 -0.00001 0.00011 -0.00014 -0.00003 -0.00261 D14 3.11712 -0.00001 0.00023 -0.00019 0.00004 3.11716 D15 3.12055 -0.00001 0.00035 -0.00024 0.00011 3.12067 D16 -0.04294 -0.00001 0.00048 -0.00029 0.00019 -0.04275 D17 0.21702 0.00001 -0.00017 -0.00003 -0.00020 0.21682 D18 2.34278 -0.00001 0.00010 -0.00019 -0.00009 2.34269 D19 -1.87842 0.00001 -0.00021 -0.00005 -0.00026 -1.87869 D20 -2.90598 0.00001 -0.00042 0.00007 -0.00035 -2.90633 D21 -0.78023 -0.00001 -0.00015 -0.00009 -0.00024 -0.78047 D22 1.28176 0.00001 -0.00046 0.00005 -0.00041 1.28135 D23 -0.07284 0.00001 -0.00025 0.00017 -0.00009 -0.07293 D24 3.04874 0.00002 -0.00046 0.00024 -0.00022 3.04852 D25 3.09030 0.00000 -0.00038 0.00022 -0.00016 3.09014 D26 -0.07130 0.00001 -0.00059 0.00029 -0.00029 -0.07160 D27 2.44351 0.00002 -0.00236 0.00093 -0.00144 2.44207 D28 -0.54398 0.00001 -0.00258 0.00083 -0.00175 -0.54573 D29 -0.71991 0.00002 -0.00223 0.00087 -0.00136 -0.72127 D30 2.57579 0.00002 -0.00245 0.00078 -0.00167 2.57411 D31 0.08807 0.00000 -0.00003 -0.00001 -0.00004 0.08803 D32 -3.10138 0.00000 -0.00003 0.00001 -0.00002 -3.10141 D33 -3.03341 -0.00000 0.00018 -0.00009 0.00009 -3.03331 D34 0.06032 -0.00000 0.00019 -0.00007 0.00011 0.06044 D35 -0.02634 -0.00001 0.00043 -0.00016 0.00027 -0.02607 D36 3.10028 -0.00001 0.00032 -0.00013 0.00019 3.10047 D37 -3.11915 -0.00001 0.00042 -0.00017 0.00025 -3.11891 D38 0.00747 -0.00001 0.00031 -0.00014 0.00016 0.00763 D39 0.05066 -0.00000 0.00023 -0.00019 0.00004 0.05071 D40 -3.07566 -0.00000 -0.00016 -0.00023 -0.00040 -3.07606 D41 3.03880 0.00000 0.00044 -0.00009 0.00035 3.03915 D42 -0.08752 0.00000 0.00004 -0.00014 -0.00009 -0.08761 D43 -0.75982 -0.00002 -0.00861 -0.00031 -0.00892 -0.76874 D44 1.32356 -0.00001 -0.00909 -0.00021 -0.00930 1.31426 D45 -2.88236 -0.00000 -0.00833 -0.00016 -0.00850 -2.89086 D46 2.39742 -0.00002 -0.00901 -0.00036 -0.00937 2.38805 D47 -1.80239 -0.00001 -0.00949 -0.00026 -0.00975 -1.81214 D48 0.27488 0.00000 -0.00874 -0.00021 -0.00895 0.26593 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.019265 0.001800 NO RMS Displacement 0.003264 0.001200 NO Predicted change in Energy=-1.933243D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001177 -0.006007 -0.000679 2 6 0 -0.002585 -0.000899 1.477826 3 6 0 1.211747 0.004893 2.137484 4 6 0 2.409908 0.002594 1.395342 5 6 0 2.449833 -0.091199 -0.009787 6 6 0 1.287464 -0.080899 -0.707567 7 1 0 1.265665 -0.112736 -1.788526 8 1 0 3.405975 -0.124916 -0.512795 9 1 0 3.341479 0.095836 1.934302 10 7 0 1.270990 0.039262 3.536564 11 6 0 2.175857 -0.690673 4.282440 12 8 0 3.028060 -1.383698 3.748600 13 6 0 2.009638 -0.575297 5.774933 14 1 0 1.840645 0.458553 6.079159 15 1 0 1.145139 -1.165860 6.089132 16 1 0 2.899052 -0.964158 6.263784 17 1 0 0.534766 0.520433 4.032332 18 6 0 -1.303350 -0.025116 2.196585 19 1 0 -2.128770 -0.261765 1.529014 20 1 0 -1.271833 -0.757085 3.007723 21 1 0 -1.513137 0.949051 2.652804 22 1 0 -0.699389 -0.753253 -0.380420 23 35 0 -0.833177 1.723620 -0.632292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478519 0.000000 3 C 2.457099 1.381950 0.000000 4 C 2.784050 2.413905 1.409386 0.000000 5 C 2.450155 2.869757 2.480496 1.408822 0.000000 6 C 1.469638 2.539010 2.847351 2.385179 1.355768 7 H 2.192424 3.505713 3.928142 3.385205 2.136968 8 H 3.445149 3.949207 3.443176 2.156246 1.080907 9 H 3.861625 3.376462 2.141334 1.080276 2.146974 10 N 3.758532 2.421159 1.400756 2.425554 3.739425 11 C 4.852124 3.617631 2.452378 2.978377 4.342539 12 O 5.011701 4.031546 2.796941 2.800311 4.016264 13 C 6.141311 4.779550 3.768857 4.435649 5.821607 14 H 6.368978 4.978037 4.017228 4.740263 6.143989 15 H 6.303944 4.892703 4.121969 4.999659 6.328818 16 H 6.968445 5.679151 4.562062 4.987544 6.349925 17 H 4.102076 2.661960 2.077145 3.276892 4.514454 18 C 2.555410 1.486334 2.515970 3.798821 4.354174 19 H 2.634776 2.142740 3.405936 4.548335 4.833282 20 H 3.351888 2.126827 2.739726 4.090489 4.837310 21 H 3.200976 2.136526 2.929502 4.226969 4.886373 22 H 1.092416 2.122417 3.250702 3.659558 3.239334 23 Br 2.021557 2.848939 3.848038 4.194143 3.802531 6 7 8 9 10 6 C 0.000000 7 H 1.081647 0.000000 8 H 2.127901 2.491699 0.000000 9 H 3.351073 4.267547 2.457880 0.000000 10 N 4.245864 5.327262 4.580657 2.618658 0.000000 11 C 5.105021 6.165962 4.982724 2.736973 1.381275 12 O 4.958265 5.948206 4.459466 2.361976 2.270919 13 C 6.541313 7.614025 6.456633 4.120032 2.435894 14 H 6.830569 7.909326 6.800334 4.423110 2.639147 15 H 6.884223 7.948654 7.055521 4.866045 2.825555 16 H 7.209515 8.260301 6.847139 4.479257 3.330941 17 H 4.836817 5.900636 5.414655 3.529822 1.009621 18 C 3.892240 4.742218 5.434007 4.653800 2.902915 19 H 4.087256 4.748734 5.900942 5.496887 3.959703 20 H 4.561865 5.464256 5.888596 4.812728 2.716577 21 H 4.494024 5.345516 5.947443 4.981116 3.059430 22 H 2.122891 2.500892 4.155278 4.733657 4.455698 23 Br 2.785512 3.018977 4.626205 5.163802 4.964267 11 12 13 14 15 11 C 0.000000 12 O 1.221277 0.000000 13 C 1.506146 2.407637 0.000000 14 H 2.159002 3.199273 1.090852 0.000000 15 H 2.133617 3.011800 1.093089 1.767072 0.000000 16 H 2.126859 2.553195 1.086851 1.782812 1.774091 17 H 2.054875 3.150037 2.532297 2.428714 2.728840 18 C 4.110795 4.797459 4.907460 5.019265 4.737966 19 H 5.127878 5.725225 5.937386 6.081031 5.685996 20 H 3.676395 4.408018 4.296341 4.538613 3.937503 21 H 4.353514 5.221586 4.947855 4.819580 4.831939 22 H 5.478432 5.598227 6.727471 7.046021 6.740003 23 Br 6.248015 6.614893 7.376934 7.334392 7.578943 16 17 18 19 20 16 H 0.000000 17 H 3.573967 0.000000 18 C 5.923182 2.654479 0.000000 19 H 6.941931 3.738029 1.087646 0.000000 20 H 5.295384 2.438376 1.093032 1.779401 0.000000 21 H 6.013897 2.506136 1.095969 1.762948 1.759289 22 H 7.559015 4.755817 2.745161 2.435289 3.436164 23 Br 8.289123 5.007759 3.358822 3.208047 4.426741 21 22 23 21 H 0.000000 22 H 3.572181 0.000000 23 Br 3.442987 2.493239 0.000000 Stoichiometry C9H11BrNO(1+) Framework group C1[X(C9H11BrNO)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.330809 0.302300 0.791560 2 6 0 0.116937 -0.499046 0.526273 3 6 0 -0.978864 0.133452 -0.029562 4 6 0 -0.915848 1.510331 -0.323845 5 6 0 0.191216 2.320477 -0.003139 6 6 0 1.300092 1.747444 0.526136 7 1 0 2.189319 2.319307 0.754631 8 1 0 0.157298 3.377921 -0.224547 9 1 0 -1.753664 1.958884 -0.837519 10 7 0 -2.146261 -0.579969 -0.330113 11 6 0 -3.419573 -0.089318 -0.115969 12 8 0 -3.602758 1.040565 0.309856 13 6 0 -4.533613 -1.054070 -0.426847 14 1 0 -4.358601 -1.576114 -1.368547 15 1 0 -4.596420 -1.802007 0.367816 16 1 0 -5.473340 -0.510110 -0.474450 17 1 0 -2.056078 -1.549679 -0.596318 18 6 0 0.111102 -1.941266 0.885657 19 1 0 0.958011 -2.203423 1.515730 20 1 0 -0.817738 -2.196956 1.401987 21 1 0 0.159497 -2.565781 -0.013668 22 1 0 1.711689 0.095487 1.794322 23 35 0 2.814639 -0.405545 -0.384831 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589157 0.3407738 0.2969906 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 442 symmetry adapted cartesian basis functions of A symmetry. There are 416 symmetry adapted basis functions of A symmetry. 416 basis functions, 650 primitive gaussians, 442 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 962.6910352191 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 23. 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 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 416 RedAO= T EigKep= 1.74D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 7.62D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385032/Gau-99732.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000114 -0.000009 0.000036 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= 10921392. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1338. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1034 93. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1338. Iteration 1 A^-1*A deviation from orthogonality is 6.01D-15 for 1250 1219. Error on total polarization charges = 0.01392 SCF Done: E(RB3LYP) = -3053.64719637 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0016 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 0.000035985 0.000081858 -0.000041570 2 6 -0.000112671 -0.000004083 -0.000025882 3 6 0.000100340 0.000037397 0.000093888 4 6 -0.000096881 0.000009495 0.000117183 5 6 -0.000005956 0.000012983 -0.000136218 6 6 0.000017634 -0.000018494 0.000032209 7 1 -0.000004829 0.000030771 0.000003820 8 1 -0.000004631 0.000016014 0.000028837 9 1 0.000014604 -0.000008757 -0.000038592 10 7 0.000053921 -0.000068542 -0.000051844 11 6 0.000064016 0.000042627 0.000024691 12 8 -0.000015967 0.000041539 0.000012467 13 6 -0.000094654 -0.000039043 -0.000051503 14 1 0.000008195 0.000001961 -0.000004431 15 1 0.000021105 0.000028036 0.000008405 16 1 0.000034466 -0.000013367 -0.000034991 17 1 -0.000023361 -0.000034447 0.000022613 18 6 0.000066112 0.000040534 0.000005027 19 1 -0.000014284 -0.000024880 0.000010927 20 1 -0.000009341 -0.000047077 -0.000006673 21 1 -0.000033808 -0.000024032 -0.000006122 22 1 0.000019009 -0.000037025 0.000004255 23 35 -0.000019006 -0.000023469 0.000033504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136218 RMS 0.000045700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081140 RMS 0.000026326 Search for a local minimum. Step number 9 out of a maximum of 120 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= -9.70D-08 DEPred=-1.93D-07 R= 5.02D-01 Trust test= 5.02D-01 RLast= 2.29D-02 DXMaxT set to 1.64D-01 ITU= 0 0 0 0 1 -1 1 1 0 Eigenvalues --- 0.00022 0.00903 0.01230 0.01349 0.01764 Eigenvalues --- 0.01810 0.01877 0.01949 0.01993 0.02105 Eigenvalues --- 0.02151 0.02335 0.02883 0.04079 0.04924 Eigenvalues --- 0.07008 0.07214 0.07235 0.07392 0.07767 Eigenvalues --- 0.11988 0.13509 0.14635 0.15915 0.15954 Eigenvalues --- 0.15989 0.16000 0.16006 0.16016 0.16121 Eigenvalues --- 0.16257 0.17224 0.19394 0.21988 0.23108 Eigenvalues --- 0.24423 0.24558 0.24998 0.25687 0.26373 Eigenvalues --- 0.30541 0.31481 0.32031 0.32525 0.33684 Eigenvalues --- 0.33846 0.34026 0.34396 0.34723 0.34876 Eigenvalues --- 0.35321 0.35418 0.35670 0.36021 0.38863 Eigenvalues --- 0.43769 0.44348 0.45990 0.46239 0.49066 Eigenvalues --- 0.53331 0.60625 0.93721 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.03118326D-06. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00847343 RMS(Int)= 0.00010173 Iteration 2 RMS(Cart)= 0.00010473 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79400 0.00001 -0.00007 -0.00004 -0.00011 2.79389 R2 2.77721 -0.00002 0.00006 0.00004 0.00011 2.77732 R3 2.06437 0.00001 -0.00016 -0.00002 -0.00018 2.06419 R4 3.82019 -0.00002 0.00066 0.00000 0.00066 3.82085 R5 2.61151 0.00008 -0.00024 0.00005 -0.00019 2.61132 R6 2.80876 -0.00001 0.00005 0.00002 0.00007 2.80884 R7 2.66335 -0.00005 0.00003 -0.00005 -0.00001 2.66334 R8 2.64705 -0.00006 0.00019 -0.00001 0.00017 2.64722 R9 2.66229 0.00007 -0.00009 0.00006 -0.00003 2.66225 R10 2.04143 -0.00001 0.00004 -0.00000 0.00004 2.04147 R11 2.56203 -0.00005 0.00009 -0.00005 0.00005 2.56208 R12 2.04262 -0.00002 0.00001 -0.00000 0.00001 2.04263 R13 2.04402 -0.00000 0.00000 -0.00000 0.00000 2.04402 R14 2.61023 -0.00007 -0.00009 -0.00005 -0.00014 2.61010 R15 1.90791 0.00001 -0.00002 -0.00001 -0.00002 1.90788 R16 2.30788 -0.00004 0.00008 0.00002 0.00010 2.30798 R17 2.84620 -0.00007 0.00002 -0.00003 -0.00001 2.84619 R18 2.06141 0.00001 0.00018 0.00006 0.00024 2.06165 R19 2.06564 -0.00003 -0.00003 -0.00003 -0.00006 2.06558 R20 2.05385 0.00001 -0.00010 -0.00004 -0.00015 2.05370 R21 2.05535 0.00001 -0.00001 -0.00001 -0.00002 2.05533 R22 2.06553 0.00002 -0.00001 -0.00000 -0.00001 2.06552 R23 2.07108 -0.00001 -0.00001 0.00000 -0.00001 2.07108 A1 2.07532 0.00003 -0.00007 0.00001 -0.00006 2.07526 A2 1.92660 -0.00001 0.00063 0.00009 0.00072 1.92732 A3 1.88434 -0.00004 -0.00034 -0.00012 -0.00047 1.88387 A4 1.93824 -0.00003 0.00066 0.00004 0.00069 1.93893 A5 1.82818 0.00003 -0.00083 -0.00001 -0.00084 1.82734 A6 1.78438 0.00001 -0.00022 -0.00002 -0.00024 1.78414 A7 2.06589 -0.00002 -0.00006 0.00001 -0.00005 2.06584 A8 2.07801 0.00000 0.00005 0.00002 0.00007 2.07808 A9 2.13914 0.00002 0.00002 -0.00003 -0.00001 2.13913 A10 2.08939 -0.00003 0.00020 -0.00002 0.00018 2.08957 A11 2.11068 0.00002 0.00014 -0.00008 0.00006 2.11074 A12 2.08292 0.00001 -0.00034 0.00010 -0.00024 2.08268 A13 2.15243 0.00003 -0.00009 0.00001 -0.00008 2.15235 A14 2.06037 0.00003 -0.00012 0.00003 -0.00009 2.06029 A15 2.07021 -0.00006 0.00020 -0.00004 0.00016 2.07037 A16 2.08119 -0.00001 -0.00009 0.00002 -0.00007 2.08112 A17 2.08436 -0.00002 0.00018 -0.00006 0.00012 2.08448 A18 2.11662 0.00003 -0.00008 0.00004 -0.00004 2.11657 A19 2.09812 -0.00000 0.00009 -0.00002 0.00007 2.09818 A20 2.05392 -0.00000 -0.00006 -0.00004 -0.00010 2.05382 A21 2.13105 0.00000 -0.00003 0.00007 0.00003 2.13108 A22 2.15806 0.00006 -0.00063 0.00016 -0.00048 2.15758 A23 2.06157 -0.00002 0.00030 -0.00003 0.00027 2.06184 A24 2.05375 -0.00004 0.00041 -0.00011 0.00030 2.05405 A25 2.11877 0.00002 -0.00015 0.00002 -0.00013 2.11864 A26 2.00680 -0.00005 -0.00025 -0.00015 -0.00040 2.00639 A27 2.15752 0.00003 0.00042 0.00014 0.00056 2.15807 A28 1.94557 -0.00001 -0.00138 -0.00046 -0.00183 1.94373 A29 1.90787 0.00005 0.00091 0.00037 0.00129 1.90916 A30 1.90497 -0.00006 0.00031 0.00006 0.00037 1.90534 A31 1.88531 -0.00001 -0.00039 -0.00020 -0.00059 1.88472 A32 1.91817 0.00002 -0.00014 -0.00004 -0.00018 1.91799 A33 1.90140 0.00002 0.00073 0.00027 0.00100 1.90241 A34 1.95077 0.00001 0.00003 -0.00002 0.00001 1.95078 A35 1.92254 -0.00000 -0.00008 -0.00005 -0.00013 1.92242 A36 1.93300 0.00003 -0.00017 0.00002 -0.00014 1.93286 A37 1.90886 -0.00002 0.00019 0.00004 0.00023 1.90909 A38 1.87929 -0.00002 0.00017 -0.00000 0.00017 1.87947 A39 1.86696 0.00000 -0.00015 0.00001 -0.00014 1.86682 D1 0.05923 0.00001 0.00051 0.00005 0.00056 0.05979 D2 -3.06470 0.00001 0.00023 0.00002 0.00025 -3.06445 D3 2.32842 -0.00001 0.00207 0.00020 0.00227 2.33070 D4 -0.79551 -0.00001 0.00179 0.00018 0.00197 -0.79354 D5 -2.01762 -0.00002 0.00194 0.00016 0.00210 -2.01552 D6 1.14163 -0.00002 0.00166 0.00013 0.00179 1.14342 D7 -0.04514 0.00000 -0.00077 0.00007 -0.00070 -0.04584 D8 3.11085 0.00000 -0.00061 0.00002 -0.00059 3.11026 D9 -2.30906 0.00002 -0.00232 -0.00011 -0.00243 -2.31149 D10 0.84694 0.00001 -0.00216 -0.00016 -0.00232 0.84461 D11 2.06047 -0.00000 -0.00193 -0.00010 -0.00202 2.05845 D12 -1.06672 -0.00001 -0.00177 -0.00015 -0.00191 -1.06863 D13 -0.00261 -0.00002 -0.00006 -0.00016 -0.00022 -0.00283 D14 3.11716 -0.00001 0.00008 -0.00006 0.00002 3.11718 D15 3.12067 -0.00002 0.00023 -0.00013 0.00010 3.12077 D16 -0.04275 -0.00001 0.00037 -0.00003 0.00034 -0.04241 D17 0.21682 0.00001 -0.00040 -0.00019 -0.00059 0.21623 D18 2.34269 -0.00002 -0.00019 -0.00019 -0.00038 2.34231 D19 -1.87869 0.00001 -0.00053 -0.00019 -0.00072 -1.87941 D20 -2.90633 0.00001 -0.00069 -0.00022 -0.00092 -2.90724 D21 -0.78047 -0.00002 -0.00048 -0.00022 -0.00070 -0.78117 D22 1.28135 0.00001 -0.00082 -0.00022 -0.00104 1.28030 D23 -0.07293 0.00001 -0.00017 0.00016 -0.00001 -0.07294 D24 3.04852 0.00002 -0.00044 0.00023 -0.00021 3.04831 D25 3.09014 0.00000 -0.00032 0.00007 -0.00025 3.08989 D26 -0.07160 0.00001 -0.00059 0.00014 -0.00045 -0.07205 D27 2.44207 0.00003 -0.00287 0.00023 -0.00264 2.43943 D28 -0.54573 0.00002 -0.00350 0.00008 -0.00342 -0.54915 D29 -0.72127 0.00003 -0.00272 0.00032 -0.00240 -0.72366 D30 2.57411 0.00003 -0.00334 0.00017 -0.00317 2.57094 D31 0.08803 0.00000 -0.00009 -0.00004 -0.00013 0.08790 D32 -3.10141 0.00001 -0.00005 -0.00001 -0.00006 -3.10146 D33 -3.03331 -0.00001 0.00018 -0.00011 0.00007 -3.03324 D34 0.06044 -0.00000 0.00023 -0.00008 0.00015 0.06058 D35 -0.02607 -0.00001 0.00055 -0.00007 0.00048 -0.02559 D36 3.10047 -0.00001 0.00038 -0.00002 0.00036 3.10083 D37 -3.11891 -0.00001 0.00050 -0.00010 0.00040 -3.11851 D38 0.00763 -0.00001 0.00033 -0.00005 0.00028 0.00792 D39 0.05071 -0.00001 0.00009 -0.00008 0.00001 0.05072 D40 -3.07606 -0.00000 -0.00080 -0.00040 -0.00120 -3.07726 D41 3.03915 -0.00000 0.00070 0.00008 0.00078 3.03993 D42 -0.08761 0.00000 -0.00019 -0.00025 -0.00043 -0.08805 D43 -0.76874 -0.00002 -0.01785 -0.00634 -0.02419 -0.79293 D44 1.31426 -0.00001 -0.01860 -0.00662 -0.02523 1.28903 D45 -2.89086 0.00000 -0.01699 -0.00603 -0.02302 -2.91388 D46 2.38805 -0.00002 -0.01875 -0.00667 -0.02542 2.36263 D47 -1.81214 -0.00001 -0.01950 -0.00696 -0.02646 -1.83860 D48 0.26593 0.00000 -0.01789 -0.00637 -0.02426 0.24167 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.050037 0.001800 NO RMS Displacement 0.008474 0.001200 NO Predicted change in Energy=-5.159071D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001175 -0.007446 -0.000560 2 6 0 -0.002734 -0.002591 1.477888 3 6 0 1.211469 0.005354 2.137551 4 6 0 2.409793 0.005143 1.395681 5 6 0 2.450085 -0.088633 -0.009421 6 6 0 1.287720 -0.080548 -0.707285 7 1 0 1.266003 -0.112797 -1.788235 8 1 0 3.406299 -0.120643 -0.512412 9 1 0 3.341038 0.100242 1.934922 10 7 0 1.270682 0.039579 3.536728 11 6 0 2.175163 -0.691317 4.281999 12 8 0 3.026636 -1.384787 3.747454 13 6 0 2.010063 -0.574720 5.774513 14 1 0 1.867123 0.463184 6.078748 15 1 0 1.130095 -1.142491 6.087677 16 1 0 2.888996 -0.985833 6.263940 17 1 0 0.535300 0.521795 4.032702 18 6 0 -1.303514 -0.028949 2.196625 19 1 0 -2.128622 -0.266184 1.528894 20 1 0 -1.270882 -0.761306 3.007362 21 1 0 -1.514345 0.944654 2.653558 22 1 0 -0.699408 -0.754078 -0.381202 23 35 0 -0.832981 1.723051 -0.631172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478461 0.000000 3 C 2.456927 1.381849 0.000000 4 C 2.784077 2.413939 1.409379 0.000000 5 C 2.450271 2.869810 2.480421 1.408804 0.000000 6 C 1.469694 2.538962 2.847153 2.385133 1.355792 7 H 2.192412 3.505624 3.927941 3.385186 2.137010 8 H 3.445239 3.949270 3.443175 2.156309 1.080912 9 H 3.861654 3.376427 2.141291 1.080297 2.147077 10 N 3.758492 2.421196 1.400848 2.425457 3.739332 11 C 4.851207 3.616713 2.452084 2.978412 4.342245 12 O 5.009799 4.029699 2.796268 2.800578 4.015786 13 C 6.140757 4.779087 3.768519 4.435109 5.820979 14 H 6.376616 4.988108 4.021508 4.736603 6.140859 15 H 6.295190 4.881888 4.114325 4.996950 6.326736 16 H 6.967116 5.677601 4.563293 4.991153 6.352375 17 H 4.102753 2.662993 2.077382 3.276359 4.514175 18 C 2.555444 1.486374 2.515911 3.798858 4.354274 19 H 2.634807 2.142775 3.405937 4.548470 4.833476 20 H 3.351720 2.126767 2.739782 4.090517 4.837258 21 H 3.201194 2.136456 2.928927 4.226559 4.886292 22 H 1.092321 2.122806 3.251508 3.660719 3.240424 23 Br 2.021907 2.848734 3.846568 4.192246 3.800960 6 7 8 9 10 6 C 0.000000 7 H 1.081649 0.000000 8 H 2.127901 2.491716 0.000000 9 H 3.351128 4.267675 2.458148 0.000000 10 N 4.245747 5.327145 4.580618 2.618365 0.000000 11 C 5.104267 6.165143 4.982744 2.737627 1.381203 12 O 4.956770 5.946565 4.459671 2.364198 2.270814 13 C 6.540619 7.613288 6.456090 4.119409 2.435514 14 H 6.832393 7.910911 6.793622 4.413099 2.645193 15 H 6.879249 7.944100 7.055952 4.866008 2.815030 16 H 7.209827 8.260376 6.850920 4.486011 3.332881 17 H 4.836985 5.900842 5.414187 3.528534 1.009609 18 C 3.892280 4.742210 5.434117 4.653713 2.902940 19 H 4.087339 4.748721 5.901141 5.496936 3.959819 20 H 4.561631 5.463891 5.888572 4.812712 2.716835 21 H 4.494204 5.345846 5.947350 4.980383 3.058681 22 H 2.123358 2.500765 4.156355 4.734923 4.456605 23 Br 2.784984 3.019084 4.624371 5.161471 4.962950 11 12 13 14 15 11 C 0.000000 12 O 1.221330 0.000000 13 C 1.506138 2.408028 0.000000 14 H 2.157792 3.192867 1.090979 0.000000 15 H 2.134526 3.021956 1.093059 1.766772 0.000000 16 H 2.127061 2.551629 1.086773 1.782742 1.774639 17 H 2.054980 3.150108 2.532031 2.442027 2.710453 18 C 4.109588 4.795161 4.907030 5.036469 4.722576 19 H 5.126684 5.722759 5.937103 6.099109 5.671830 20 H 3.674891 4.405125 4.296107 4.558494 3.924071 21 H 4.352090 5.219523 4.946748 4.837155 4.810656 22 H 5.478371 5.597053 6.728019 7.056895 6.733822 23 Br 6.246387 6.612690 7.375328 7.341720 7.563593 16 17 18 19 20 16 H 0.000000 17 H 3.576486 0.000000 18 C 5.919107 2.656263 0.000000 19 H 6.936502 3.739846 1.087635 0.000000 20 H 5.287750 2.441304 1.093027 1.779532 0.000000 21 H 6.012575 2.506370 1.095966 1.763048 1.759191 22 H 7.555679 4.757616 2.745168 2.434987 3.436423 23 Br 8.290581 5.006688 3.359664 3.209615 4.427496 21 22 23 21 H 0.000000 22 H 3.572056 0.000000 23 Br 3.443779 2.493290 0.000000 Stoichiometry C9H11BrNO(1+) Framework group C1[X(C9H11BrNO)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.330588 0.301862 0.792852 2 6 0 0.116668 -0.499180 0.527188 3 6 0 -0.978331 0.133348 -0.029942 4 6 0 -0.914816 1.510033 -0.324990 5 6 0 0.192144 2.320079 -0.003749 6 6 0 1.300323 1.746992 0.526989 7 1 0 2.189422 2.318726 0.756310 8 1 0 0.158827 3.377416 -0.225784 9 1 0 -1.752079 1.958311 -0.839848 10 7 0 -2.145914 -0.579751 -0.330960 11 6 0 -3.418826 -0.088981 -0.115177 12 8 0 -3.601135 1.040405 0.312486 13 6 0 -4.533075 -1.052719 -0.428403 14 1 0 -4.368692 -1.553543 -1.383594 15 1 0 -4.580307 -1.818267 0.350368 16 1 0 -5.475944 -0.512771 -0.451416 17 1 0 -2.056023 -1.548872 -0.599353 18 6 0 0.110042 -1.941273 0.887226 19 1 0 0.956754 -2.203609 1.517471 20 1 0 -0.819103 -2.196156 1.403399 21 1 0 0.158040 -2.566087 -0.011909 22 1 0 1.712460 0.094442 1.795008 23 35 0 2.813681 -0.405587 -0.385308 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5585387 0.3409168 0.2971532 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 442 symmetry adapted cartesian basis functions of A symmetry. There are 416 symmetry adapted basis functions of A symmetry. 416 basis functions, 650 primitive gaussians, 442 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 962.7625073921 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 23. 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 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 416 RedAO= T EigKep= 1.74D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 7.61D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385032/Gau-99732.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000234 -0.000029 0.000074 Ang= -0.03 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10887075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1357 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 4.71D-15 for 1302 1217. Error on total polarization charges = 0.01393 SCF Done: E(RB3LYP) = -3053.64719638 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0016 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 0.000065616 0.000161445 -0.000079439 2 6 -0.000164724 -0.000000802 -0.000025919 3 6 0.000138940 0.000054878 0.000167699 4 6 -0.000115171 0.000002842 0.000121530 5 6 -0.000001953 0.000008240 -0.000152862 6 6 -0.000006531 -0.000042615 0.000040969 7 1 0.000002366 0.000041225 0.000003983 8 1 -0.000005818 0.000012816 0.000035257 9 1 0.000016572 -0.000018090 -0.000049150 10 7 0.000053690 -0.000079266 -0.000126746 11 6 0.000143103 0.000034716 0.000022833 12 8 -0.000060639 0.000065046 0.000044993 13 6 -0.000149249 -0.000036626 -0.000046049 14 1 0.000009788 0.000002421 -0.000010296 15 1 0.000035766 0.000034165 0.000013039 16 1 0.000045121 -0.000013853 -0.000039242 17 1 -0.000031071 -0.000061653 0.000031925 18 6 0.000107759 0.000065418 -0.000004627 19 1 -0.000021766 -0.000030165 0.000015278 20 1 -0.000017708 -0.000059177 -0.000007118 21 1 -0.000045900 -0.000026712 -0.000009839 22 1 0.000025150 -0.000067619 0.000010548 23 35 -0.000023342 -0.000046633 0.000043232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167699 RMS 0.000066575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135363 RMS 0.000038655 Search for a local minimum. Step number 10 out of a maximum of 120 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 10 DE= -8.52D-09 DEPred=-5.16D-07 R= 1.65D-02 Trust test= 1.65D-02 RLast= 6.14D-02 DXMaxT set to 8.19D-02 ITU= -1 0 0 0 0 1 -1 1 1 0 Eigenvalues --- 0.00019 0.00903 0.01239 0.01349 0.01764 Eigenvalues --- 0.01799 0.01891 0.01948 0.02010 0.02104 Eigenvalues --- 0.02152 0.02334 0.02780 0.04075 0.04922 Eigenvalues --- 0.07130 0.07230 0.07254 0.07381 0.07863 Eigenvalues --- 0.11998 0.13417 0.14650 0.15922 0.15953 Eigenvalues --- 0.15990 0.16000 0.16006 0.16020 0.16111 Eigenvalues --- 0.16257 0.17215 0.19142 0.22013 0.23140 Eigenvalues --- 0.24366 0.24480 0.24996 0.25454 0.27184 Eigenvalues --- 0.30616 0.31485 0.31896 0.32537 0.33729 Eigenvalues --- 0.33789 0.34013 0.34387 0.34726 0.35010 Eigenvalues --- 0.35399 0.35590 0.35655 0.36019 0.39912 Eigenvalues --- 0.43529 0.44937 0.45917 0.46249 0.49619 Eigenvalues --- 0.53292 0.55349 0.96057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-8.00459715D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.56104 -0.56104 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00445017 RMS(Int)= 0.00002819 Iteration 2 RMS(Cart)= 0.00002898 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79389 0.00002 -0.00006 -0.00005 -0.00011 2.79378 R2 2.77732 -0.00004 0.00006 0.00007 0.00013 2.77745 R3 2.06419 0.00003 -0.00010 0.00004 -0.00006 2.06413 R4 3.82085 -0.00004 0.00037 -0.00020 0.00017 3.82102 R5 2.61132 0.00012 -0.00011 0.00019 0.00008 2.61140 R6 2.80884 -0.00003 0.00004 0.00004 0.00008 2.80892 R7 2.66334 -0.00005 -0.00001 -0.00011 -0.00012 2.66322 R8 2.64722 -0.00010 0.00010 -0.00010 -0.00000 2.64722 R9 2.66225 0.00008 -0.00002 0.00014 0.00012 2.66237 R10 2.04147 -0.00001 0.00002 -0.00002 0.00000 2.04147 R11 2.56208 -0.00005 0.00003 -0.00012 -0.00009 2.56198 R12 2.04263 -0.00002 0.00001 -0.00000 0.00000 2.04263 R13 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R14 2.61010 -0.00006 -0.00008 -0.00005 -0.00013 2.60997 R15 1.90788 0.00001 -0.00001 -0.00001 -0.00002 1.90786 R16 2.30798 -0.00010 0.00006 0.00003 0.00009 2.30807 R17 2.84619 -0.00007 -0.00001 -0.00009 -0.00009 2.84610 R18 2.06165 0.00000 0.00013 -0.00001 0.00013 2.06178 R19 2.06558 -0.00004 -0.00003 -0.00002 -0.00005 2.06553 R20 2.05370 0.00002 -0.00008 -0.00003 -0.00011 2.05359 R21 2.05533 0.00001 -0.00001 -0.00001 -0.00002 2.05531 R22 2.06552 0.00002 -0.00000 -0.00001 -0.00002 2.06551 R23 2.07108 -0.00001 -0.00000 0.00001 0.00000 2.07108 A1 2.07526 0.00004 -0.00004 0.00002 -0.00002 2.07524 A2 1.92732 -0.00002 0.00040 -0.00013 0.00027 1.92759 A3 1.88387 -0.00005 -0.00026 0.00001 -0.00025 1.88362 A4 1.93893 -0.00004 0.00039 -0.00026 0.00013 1.93906 A5 1.82734 0.00005 -0.00047 0.00034 -0.00013 1.82721 A6 1.78414 0.00002 -0.00013 0.00008 -0.00005 1.78408 A7 2.06584 -0.00002 -0.00003 0.00006 0.00003 2.06587 A8 2.07808 0.00000 0.00004 -0.00001 0.00003 2.07811 A9 2.13913 0.00002 -0.00001 -0.00005 -0.00006 2.13908 A10 2.08957 -0.00005 0.00010 -0.00010 -0.00000 2.08957 A11 2.11074 0.00000 0.00004 -0.00015 -0.00011 2.11063 A12 2.08268 0.00005 -0.00013 0.00025 0.00012 2.08279 A13 2.15235 0.00004 -0.00005 0.00003 -0.00001 2.15234 A14 2.06029 0.00003 -0.00005 0.00009 0.00005 2.06033 A15 2.07037 -0.00007 0.00009 -0.00013 -0.00003 2.07034 A16 2.08112 -0.00000 -0.00004 0.00007 0.00003 2.08115 A17 2.08448 -0.00003 0.00007 -0.00018 -0.00012 2.08436 A18 2.11657 0.00003 -0.00002 0.00011 0.00009 2.11666 A19 2.09818 -0.00001 0.00004 -0.00007 -0.00003 2.09815 A20 2.05382 0.00001 -0.00006 -0.00008 -0.00014 2.05368 A21 2.13108 -0.00000 0.00002 0.00015 0.00017 2.13125 A22 2.15758 0.00014 -0.00027 0.00044 0.00017 2.15776 A23 2.06184 -0.00004 0.00015 -0.00016 -0.00001 2.06184 A24 2.05405 -0.00009 0.00017 -0.00029 -0.00012 2.05392 A25 2.11864 0.00005 -0.00008 0.00012 0.00004 2.11868 A26 2.00639 -0.00008 -0.00023 -0.00007 -0.00030 2.00609 A27 2.15807 0.00003 0.00031 -0.00004 0.00027 2.15834 A28 1.94373 -0.00002 -0.00103 0.00003 -0.00100 1.94273 A29 1.90916 0.00007 0.00072 0.00008 0.00080 1.90997 A30 1.90534 -0.00008 0.00021 -0.00000 0.00020 1.90554 A31 1.88472 -0.00001 -0.00033 -0.00015 -0.00048 1.88423 A32 1.91799 0.00003 -0.00010 0.00003 -0.00007 1.91792 A33 1.90241 0.00002 0.00056 0.00002 0.00058 1.90299 A34 1.95078 0.00001 0.00001 -0.00004 -0.00003 1.95074 A35 1.92242 0.00000 -0.00007 -0.00004 -0.00011 1.92231 A36 1.93286 0.00005 -0.00008 0.00004 -0.00004 1.93281 A37 1.90909 -0.00004 0.00013 0.00002 0.00014 1.90923 A38 1.87947 -0.00003 0.00010 -0.00007 0.00003 1.87949 A39 1.86682 0.00000 -0.00008 0.00010 0.00002 1.86684 D1 0.05979 0.00002 0.00031 -0.00006 0.00025 0.06004 D2 -3.06445 0.00002 0.00014 0.00005 0.00019 -3.06426 D3 2.33070 -0.00002 0.00128 -0.00057 0.00071 2.33140 D4 -0.79354 -0.00002 0.00110 -0.00046 0.00064 -0.79290 D5 -2.01552 -0.00004 0.00118 -0.00053 0.00064 -2.01488 D6 1.14342 -0.00004 0.00100 -0.00043 0.00058 1.14400 D7 -0.04584 -0.00000 -0.00039 0.00029 -0.00011 -0.04595 D8 3.11026 -0.00000 -0.00033 0.00021 -0.00012 3.11014 D9 -2.31149 0.00003 -0.00136 0.00074 -0.00063 -2.31212 D10 0.84461 0.00003 -0.00130 0.00066 -0.00064 0.84397 D11 2.05845 -0.00000 -0.00113 0.00058 -0.00055 2.05790 D12 -1.06863 -0.00000 -0.00107 0.00050 -0.00057 -1.06920 D13 -0.00283 -0.00002 -0.00012 -0.00019 -0.00032 -0.00315 D14 3.11718 -0.00001 0.00001 -0.00020 -0.00019 3.11699 D15 3.12077 -0.00002 0.00006 -0.00031 -0.00025 3.12052 D16 -0.04241 -0.00001 0.00019 -0.00031 -0.00012 -0.04253 D17 0.21623 0.00001 -0.00033 -0.00011 -0.00044 0.21579 D18 2.34231 -0.00002 -0.00021 -0.00014 -0.00035 2.34195 D19 -1.87941 0.00001 -0.00041 -0.00002 -0.00042 -1.87983 D20 -2.90724 0.00001 -0.00051 0.00001 -0.00051 -2.90775 D21 -0.78117 -0.00002 -0.00039 -0.00003 -0.00042 -0.78159 D22 1.28030 0.00001 -0.00059 0.00010 -0.00049 1.27982 D23 -0.07294 0.00001 -0.00001 0.00026 0.00026 -0.07268 D24 3.04831 0.00003 -0.00012 0.00041 0.00029 3.04860 D25 3.08989 0.00000 -0.00014 0.00028 0.00014 3.09003 D26 -0.07205 0.00002 -0.00025 0.00042 0.00017 -0.07188 D27 2.43943 0.00005 -0.00148 0.00147 -0.00001 2.43942 D28 -0.54915 0.00004 -0.00192 0.00156 -0.00035 -0.54950 D29 -0.72366 0.00005 -0.00134 0.00146 0.00011 -0.72355 D30 2.57094 0.00005 -0.00178 0.00155 -0.00023 2.57071 D31 0.08790 0.00001 -0.00007 -0.00003 -0.00011 0.08779 D32 -3.10146 0.00001 -0.00003 -0.00000 -0.00003 -3.10150 D33 -3.03324 -0.00001 0.00004 -0.00019 -0.00014 -3.03338 D34 0.06058 -0.00001 0.00008 -0.00015 -0.00007 0.06051 D35 -0.02559 -0.00001 0.00027 -0.00023 0.00003 -0.02556 D36 3.10083 -0.00001 0.00020 -0.00015 0.00005 3.10088 D37 -3.11851 -0.00001 0.00022 -0.00026 -0.00004 -3.11854 D38 0.00792 -0.00001 0.00016 -0.00018 -0.00002 0.00790 D39 0.05072 -0.00001 0.00001 0.00004 0.00004 0.05076 D40 -3.07726 -0.00001 -0.00067 -0.00000 -0.00068 -3.07794 D41 3.03993 -0.00000 0.00044 -0.00004 0.00040 3.04033 D42 -0.08805 0.00000 -0.00024 -0.00008 -0.00033 -0.08837 D43 -0.79293 -0.00003 -0.01357 -0.00011 -0.01368 -0.80661 D44 1.28903 -0.00001 -0.01415 -0.00024 -0.01439 1.27464 D45 -2.91388 0.00000 -0.01292 -0.00017 -0.01309 -2.92697 D46 2.36263 -0.00002 -0.01426 -0.00016 -0.01442 2.34820 D47 -1.83860 -0.00000 -0.01485 -0.00028 -0.01513 -1.85373 D48 0.24167 0.00001 -0.01361 -0.00022 -0.01383 0.22785 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.025465 0.001800 NO RMS Displacement 0.004450 0.001200 NO Predicted change in Energy=-4.004704D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001127 -0.007725 -0.000557 2 6 0 -0.002721 -0.003470 1.477835 3 6 0 1.211523 0.005115 2.137505 4 6 0 2.409782 0.005709 1.395651 5 6 0 2.450080 -0.087569 -0.009547 6 6 0 1.287750 -0.079906 -0.707379 7 1 0 1.265866 -0.111840 -1.788334 8 1 0 3.406354 -0.118930 -0.512467 9 1 0 3.341020 0.101014 1.934870 10 7 0 1.270578 0.039049 3.536695 11 6 0 2.175322 -0.691311 4.282048 12 8 0 3.027451 -1.384163 3.747637 13 6 0 2.010038 -0.574008 5.774436 14 1 0 1.880599 0.465781 6.078517 15 1 0 1.122011 -1.129516 6.086744 16 1 0 2.883002 -0.996615 6.264628 17 1 0 0.535002 0.520928 4.032687 18 6 0 -1.303470 -0.031006 2.196677 19 1 0 -2.128490 -0.268104 1.528803 20 1 0 -1.270288 -0.763945 3.006854 21 1 0 -1.514689 0.942163 2.654362 22 1 0 -0.699352 -0.754134 -0.381738 23 35 0 -0.833341 1.723163 -0.629971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478403 0.000000 3 C 2.456935 1.381893 0.000000 4 C 2.784097 2.413920 1.409316 0.000000 5 C 2.450271 2.869775 2.480412 1.408866 0.000000 6 C 1.469764 2.538960 2.847174 2.385166 1.355743 7 H 2.192385 3.505555 3.927956 3.385280 2.137062 8 H 3.445286 3.949232 3.443112 2.156294 1.080913 9 H 3.861682 3.376448 2.141264 1.080298 2.147113 10 N 3.758436 2.421157 1.400846 2.425483 3.739396 11 C 4.851300 3.616712 2.452138 2.978606 4.342554 12 O 5.010207 4.029921 2.796464 2.800911 4.016335 13 C 6.140598 4.778859 3.768326 4.435046 5.821058 14 H 6.380577 4.993333 4.023861 4.735076 6.139628 15 H 6.290471 4.875966 4.109974 4.995342 6.325676 16 H 6.966753 5.676894 4.564039 4.993549 6.354452 17 H 4.102627 2.662969 2.077368 3.276311 4.514138 18 C 2.555455 1.486418 2.515949 3.798846 4.354280 19 H 2.634769 2.142783 3.406003 4.548474 4.833468 20 H 3.351550 2.126722 2.739819 4.090386 4.837075 21 H 3.201340 2.136465 2.928726 4.226438 4.886323 22 H 1.092289 2.122923 3.251844 3.661036 3.240641 23 Br 2.021996 2.848514 3.846047 4.191734 3.800595 6 7 8 9 10 6 C 0.000000 7 H 1.081648 0.000000 8 H 2.127909 2.491902 0.000000 9 H 3.351138 4.267765 2.458069 0.000000 10 N 4.245775 5.327168 4.580634 2.618475 0.000000 11 C 5.104505 6.165422 4.983015 2.737859 1.381137 12 O 4.957299 5.947181 4.460143 2.364361 2.270821 13 C 6.540624 7.613336 6.456156 4.119397 2.435185 14 H 6.833566 7.911946 6.790500 4.408593 2.648601 15 H 6.876718 7.941864 7.056139 4.865826 2.808980 16 H 7.210691 8.261244 6.853704 4.490142 3.333786 17 H 4.836926 5.900749 5.414103 3.528583 1.009598 18 C 3.892345 4.742186 5.434118 4.653736 2.902805 19 H 4.087374 4.748628 5.901147 5.496969 3.959751 20 H 4.561468 5.463620 5.888349 4.812635 2.716897 21 H 4.494396 5.346022 5.947386 4.980272 3.058078 22 H 2.123488 2.500627 4.156609 4.735246 4.456891 23 Br 2.784973 3.019223 4.624081 5.160917 4.962239 11 12 13 14 15 11 C 0.000000 12 O 1.221377 0.000000 13 C 1.506089 2.408193 0.000000 14 H 2.157088 3.189132 1.091046 0.000000 15 H 2.135045 3.027699 1.093031 1.766493 0.000000 16 H 2.127122 2.550746 1.086716 1.782708 1.774935 17 H 2.054837 3.150068 2.531464 2.449305 2.699573 18 C 4.109352 4.795142 4.906582 5.045174 4.714054 19 H 5.126622 5.722983 5.936867 6.108296 5.664151 20 H 3.674727 4.404995 4.296059 4.568963 3.916945 21 H 4.351297 5.219011 4.945436 4.845592 4.798467 22 H 5.478922 5.598011 6.728426 7.062523 6.730492 23 Br 6.245772 6.612461 7.374159 7.345086 7.554829 16 17 18 19 20 16 H 0.000000 17 H 3.577374 0.000000 18 C 5.916686 2.656227 0.000000 19 H 6.933528 3.739811 1.087625 0.000000 20 H 5.283658 2.441782 1.093018 1.779608 0.000000 21 H 6.011037 2.505684 1.095968 1.763059 1.759200 22 H 7.554220 4.757789 2.745195 2.434919 3.436367 23 Br 8.291193 5.005807 3.359772 3.209807 4.427542 21 22 23 21 H 0.000000 22 H 3.572128 0.000000 23 Br 3.443986 2.493306 0.000000 Stoichiometry C9H11BrNO(1+) Framework group C1[X(C9H11BrNO)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.330777 0.301959 0.793238 2 6 0 0.116752 -0.498911 0.527862 3 6 0 -0.978159 0.133603 -0.029565 4 6 0 -0.914530 1.510180 -0.324793 5 6 0 0.192596 2.320178 -0.003734 6 6 0 1.300685 1.747112 0.527090 7 1 0 2.189917 2.318657 0.756360 8 1 0 0.159278 3.377472 -0.225981 9 1 0 -1.751782 1.958525 -0.839614 10 7 0 -2.145711 -0.579587 -0.330482 11 6 0 -3.418676 -0.088992 -0.115039 12 8 0 -3.601295 1.040536 0.312252 13 6 0 -4.532404 -1.052968 -0.429146 14 1 0 -4.373419 -1.542708 -1.391050 15 1 0 -4.570990 -1.827534 0.341098 16 1 0 -5.477112 -0.515964 -0.439364 17 1 0 -2.055762 -1.548688 -0.598885 18 6 0 0.109814 -1.940929 0.888384 19 1 0 0.956712 -2.203294 1.518349 20 1 0 -0.819260 -2.195248 1.404942 21 1 0 0.157249 -2.566013 -0.010596 22 1 0 1.713195 0.094519 1.795147 23 35 0 2.813177 -0.405837 -0.385738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5580823 0.3409725 0.2972053 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 442 symmetry adapted cartesian basis functions of A symmetry. There are 416 symmetry adapted basis functions of A symmetry. 416 basis functions, 650 primitive gaussians, 442 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 962.7811732311 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 23. 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 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 416 RedAO= T EigKep= 1.74D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 7.60D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385032/Gau-99732.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000043 -0.000021 0.000014 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10909947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 182 124. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 8.78D-15 for 1249 1218. Error on total polarization charges = 0.01393 SCF Done: E(RB3LYP) = -3053.64719663 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0016 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 0.000101788 0.000182012 -0.000113477 2 6 -0.000169180 -0.000003262 0.000014125 3 6 0.000099502 0.000056332 0.000185375 4 6 -0.000094861 0.000002051 0.000073631 5 6 0.000037858 0.000005679 -0.000104833 6 6 -0.000080817 -0.000041321 0.000041411 7 1 0.000017356 0.000043255 0.000002888 8 1 -0.000010464 0.000012977 0.000027701 9 1 0.000015041 -0.000017349 -0.000046725 10 7 0.000030248 -0.000068175 -0.000163414 11 6 0.000234947 -0.000008055 -0.000002613 12 8 -0.000112790 0.000092412 0.000072534 13 6 -0.000192452 -0.000029268 -0.000021478 14 1 0.000019967 0.000008966 -0.000014359 15 1 0.000045470 0.000021622 0.000016116 16 1 0.000058272 -0.000015022 -0.000034680 17 1 -0.000038321 -0.000063922 0.000030636 18 6 0.000144361 0.000086065 -0.000027219 19 1 -0.000028060 -0.000037202 0.000018739 20 1 -0.000026461 -0.000065078 -0.000002903 21 1 -0.000050537 -0.000030986 -0.000008078 22 1 0.000022020 -0.000077760 0.000015705 23 35 -0.000022887 -0.000053971 0.000040918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234947 RMS 0.000075618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165571 RMS 0.000040776 Search for a local minimum. Step number 11 out of a maximum of 120 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 10 11 DE= -2.51D-07 DEPred=-4.00D-07 R= 6.27D-01 Trust test= 6.27D-01 RLast= 3.47D-02 DXMaxT set to 8.19D-02 ITU= 0 -1 0 0 0 0 1 -1 1 1 0 Eigenvalues --- 0.00025 0.00903 0.01228 0.01347 0.01617 Eigenvalues --- 0.01765 0.01893 0.01943 0.02019 0.02071 Eigenvalues --- 0.02153 0.02205 0.02453 0.04056 0.04696 Eigenvalues --- 0.07191 0.07230 0.07366 0.07377 0.07905 Eigenvalues --- 0.12060 0.13290 0.15038 0.15923 0.15953 Eigenvalues --- 0.15990 0.16000 0.16005 0.16028 0.16103 Eigenvalues --- 0.16257 0.17237 0.18374 0.22039 0.23097 Eigenvalues --- 0.23629 0.24501 0.24998 0.25072 0.27325 Eigenvalues --- 0.30796 0.31348 0.31545 0.32581 0.33588 Eigenvalues --- 0.33819 0.34003 0.34375 0.34729 0.35043 Eigenvalues --- 0.35402 0.35606 0.35977 0.36087 0.38182 Eigenvalues --- 0.42802 0.44640 0.45982 0.46239 0.46885 Eigenvalues --- 0.53460 0.54515 0.97880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.86050920D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.96708 -2.00000 1.03292 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00210655 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000434 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79378 0.00004 0.00001 -0.00004 -0.00003 2.79374 R2 2.77745 -0.00007 0.00002 0.00001 0.00003 2.77748 R3 2.06413 0.00003 0.00013 -0.00002 0.00011 2.06424 R4 3.82102 -0.00005 -0.00052 0.00002 -0.00050 3.82052 R5 2.61140 0.00010 0.00028 0.00015 0.00043 2.61183 R6 2.80892 -0.00005 0.00000 -0.00000 0.00000 2.80893 R7 2.66322 -0.00002 -0.00010 -0.00010 -0.00020 2.66302 R8 2.64722 -0.00011 -0.00018 -0.00011 -0.00029 2.64693 R9 2.66237 0.00005 0.00015 0.00014 0.00029 2.66266 R10 2.04147 -0.00001 -0.00004 -0.00002 -0.00006 2.04141 R11 2.56198 -0.00002 -0.00014 -0.00009 -0.00023 2.56176 R12 2.04263 -0.00002 -0.00001 -0.00002 -0.00003 2.04260 R13 2.04402 -0.00000 -0.00001 -0.00000 -0.00001 2.04401 R14 2.60997 -0.00001 0.00002 -0.00004 -0.00002 2.60995 R15 1.90786 0.00001 0.00000 0.00001 0.00002 1.90788 R16 2.30807 -0.00017 -0.00002 -0.00000 -0.00002 2.30805 R17 2.84610 -0.00004 -0.00008 -0.00008 -0.00016 2.84594 R18 2.06178 0.00001 -0.00013 0.00016 0.00004 2.06182 R19 2.06553 -0.00004 0.00001 -0.00011 -0.00011 2.06542 R20 2.05359 0.00003 0.00005 -0.00006 -0.00002 2.05358 R21 2.05531 0.00001 0.00000 0.00000 0.00001 2.05532 R22 2.06551 0.00003 -0.00001 0.00002 0.00002 2.06552 R23 2.07108 -0.00001 0.00001 -0.00001 0.00000 2.07108 A1 2.07524 0.00004 0.00005 0.00007 0.00012 2.07536 A2 1.92759 -0.00003 -0.00048 0.00008 -0.00040 1.92719 A3 1.88362 -0.00005 0.00024 -0.00025 -0.00001 1.88361 A4 1.93906 -0.00003 -0.00059 -0.00003 -0.00062 1.93845 A5 1.82721 0.00005 0.00074 0.00007 0.00081 1.82802 A6 1.78408 0.00002 0.00020 0.00003 0.00023 1.78431 A7 2.06587 -0.00002 0.00008 0.00001 0.00009 2.06595 A8 2.07811 -0.00000 -0.00004 0.00001 -0.00002 2.07808 A9 2.13908 0.00002 -0.00005 -0.00002 -0.00007 2.13901 A10 2.08957 -0.00005 -0.00019 -0.00009 -0.00028 2.08928 A11 2.11063 0.00001 -0.00017 -0.00012 -0.00029 2.11034 A12 2.08279 0.00004 0.00036 0.00021 0.00057 2.08337 A13 2.15234 0.00004 0.00007 0.00007 0.00014 2.15248 A14 2.06033 0.00003 0.00013 0.00013 0.00026 2.06060 A15 2.07034 -0.00007 -0.00020 -0.00020 -0.00040 2.06994 A16 2.08115 -0.00001 0.00011 0.00001 0.00012 2.08127 A17 2.08436 -0.00002 -0.00024 -0.00014 -0.00037 2.08399 A18 2.11666 0.00002 0.00013 0.00013 0.00026 2.11692 A19 2.09815 -0.00000 -0.00009 -0.00005 -0.00015 2.09801 A20 2.05368 0.00002 -0.00003 -0.00005 -0.00008 2.05360 A21 2.13125 -0.00002 0.00013 0.00010 0.00023 2.13148 A22 2.15776 0.00014 0.00066 0.00045 0.00111 2.15887 A23 2.06184 -0.00005 -0.00029 -0.00013 -0.00042 2.06142 A24 2.05392 -0.00009 -0.00043 -0.00022 -0.00065 2.05327 A25 2.11868 0.00004 0.00018 0.00011 0.00029 2.11897 A26 2.00609 -0.00008 0.00013 -0.00036 -0.00024 2.00586 A27 2.15834 0.00003 -0.00032 0.00026 -0.00005 2.15829 A28 1.94273 -0.00003 0.00092 -0.00124 -0.00031 1.94242 A29 1.90997 0.00008 -0.00055 0.00121 0.00065 1.91062 A30 1.90554 -0.00009 -0.00018 -0.00006 -0.00024 1.90530 A31 1.88423 0.00000 0.00014 -0.00036 -0.00022 1.88402 A32 1.91792 0.00003 0.00012 -0.00017 -0.00005 1.91787 A33 1.90299 0.00001 -0.00048 0.00066 0.00019 1.90317 A34 1.95074 0.00002 -0.00005 -0.00000 -0.00005 1.95069 A35 1.92231 0.00001 0.00003 -0.00007 -0.00004 1.92227 A36 1.93281 0.00006 0.00011 0.00015 0.00025 1.93307 A37 1.90923 -0.00005 -0.00010 -0.00008 -0.00018 1.90906 A38 1.87949 -0.00004 -0.00015 -0.00006 -0.00021 1.87928 A39 1.86684 -0.00000 0.00017 0.00007 0.00024 1.86707 D1 0.06004 0.00002 -0.00034 0.00008 -0.00026 0.05978 D2 -3.06426 0.00002 -0.00008 0.00013 0.00005 -3.06421 D3 2.33140 -0.00002 -0.00167 0.00019 -0.00148 2.32993 D4 -0.79290 -0.00002 -0.00141 0.00024 -0.00117 -0.79407 D5 -2.01488 -0.00004 -0.00155 0.00014 -0.00141 -2.01629 D6 1.14400 -0.00004 -0.00129 0.00019 -0.00110 1.14290 D7 -0.04595 -0.00000 0.00062 0.00019 0.00081 -0.04514 D8 3.11014 -0.00000 0.00049 0.00010 0.00060 3.11074 D9 -2.31212 0.00003 0.00190 0.00002 0.00193 -2.31019 D10 0.84397 0.00003 0.00178 -0.00006 0.00172 0.84569 D11 2.05790 0.00000 0.00155 -0.00004 0.00151 2.05941 D12 -1.06920 0.00000 0.00142 -0.00012 0.00130 -1.06790 D13 -0.00315 -0.00002 -0.00008 -0.00034 -0.00042 -0.00356 D14 3.11699 -0.00001 -0.00020 -0.00016 -0.00037 3.11662 D15 3.12052 -0.00002 -0.00035 -0.00039 -0.00074 3.11978 D16 -0.04253 -0.00001 -0.00047 -0.00021 -0.00069 -0.04322 D17 0.21579 0.00001 0.00019 -0.00045 -0.00026 0.21553 D18 2.34195 -0.00003 0.00005 -0.00060 -0.00055 2.34140 D19 -1.87983 0.00001 0.00034 -0.00047 -0.00013 -1.87996 D20 -2.90775 0.00001 0.00046 -0.00040 0.00006 -2.90769 D21 -0.78159 -0.00003 0.00032 -0.00055 -0.00023 -0.78182 D22 1.27982 0.00001 0.00061 -0.00042 0.00019 1.28000 D23 -0.07268 0.00001 0.00026 0.00038 0.00063 -0.07205 D24 3.04860 0.00003 0.00050 0.00060 0.00110 3.04970 D25 3.09003 0.00000 0.00039 0.00021 0.00059 3.09062 D26 -0.07188 0.00002 0.00063 0.00043 0.00106 -0.07082 D27 2.43942 0.00005 0.00272 0.00148 0.00420 2.44362 D28 -0.54950 0.00004 0.00319 0.00072 0.00391 -0.54559 D29 -0.72355 0.00006 0.00259 0.00165 0.00424 -0.71931 D30 2.57071 0.00005 0.00305 0.00089 0.00395 2.57466 D31 0.08779 0.00001 0.00003 -0.00010 -0.00007 0.08772 D32 -3.10150 0.00001 0.00003 -0.00000 0.00003 -3.10147 D33 -3.03338 -0.00001 -0.00022 -0.00033 -0.00055 -3.03393 D34 0.06051 -0.00001 -0.00022 -0.00023 -0.00045 0.06007 D35 -0.02556 -0.00001 -0.00046 -0.00017 -0.00063 -0.02619 D36 3.10088 -0.00001 -0.00033 -0.00008 -0.00041 3.10047 D37 -3.11854 -0.00001 -0.00045 -0.00027 -0.00071 -3.11926 D38 0.00790 -0.00001 -0.00031 -0.00018 -0.00049 0.00740 D39 0.05076 -0.00002 0.00003 -0.00053 -0.00050 0.05026 D40 -3.07794 -0.00001 0.00059 -0.00140 -0.00081 -3.07875 D41 3.04033 -0.00001 -0.00042 0.00023 -0.00019 3.04013 D42 -0.08837 0.00000 0.00013 -0.00064 -0.00051 -0.08888 D43 -0.80661 -0.00004 0.01175 -0.01603 -0.00428 -0.81089 D44 1.27464 -0.00000 0.01214 -0.01646 -0.00432 1.27032 D45 -2.92697 0.00001 0.01112 -0.01497 -0.00385 -2.93082 D46 2.34820 -0.00003 0.01231 -0.01691 -0.00460 2.34360 D47 -1.85373 0.00001 0.01270 -0.01735 -0.00464 -1.85837 D48 0.22785 0.00002 0.01169 -0.01585 -0.00417 0.22368 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.009036 0.001800 NO RMS Displacement 0.002107 0.001200 NO Predicted change in Energy=-3.973201D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001074 -0.006395 -0.000799 2 6 0 -0.002702 -0.003462 1.477579 3 6 0 1.211724 0.003691 2.137413 4 6 0 2.409716 0.003603 1.395328 5 6 0 2.449770 -0.088228 -0.010124 6 6 0 1.287565 -0.078499 -0.707904 7 1 0 1.265425 -0.108875 -1.788894 8 1 0 3.406134 -0.120217 -0.512806 9 1 0 3.341339 0.096731 1.934203 10 7 0 1.270333 0.036772 3.536489 11 6 0 2.176728 -0.690541 4.282794 12 8 0 3.031556 -1.380991 3.749612 13 6 0 2.009861 -0.572757 5.774884 14 1 0 1.881440 0.467372 6.078306 15 1 0 1.120892 -1.126802 6.086910 16 1 0 2.881995 -0.996066 6.265927 17 1 0 0.532986 0.516146 4.032295 18 6 0 -1.303445 -0.031138 2.196429 19 1 0 -2.128574 -0.267068 1.528269 20 1 0 -1.270667 -0.765231 3.005590 21 1 0 -1.514456 0.941563 2.655202 22 1 0 -0.698983 -0.753162 -0.382225 23 35 0 -0.834556 1.724234 -0.628522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478386 0.000000 3 C 2.457178 1.382122 0.000000 4 C 2.784030 2.413830 1.409211 0.000000 5 C 2.450081 2.869680 2.480549 1.409018 0.000000 6 C 1.469781 2.539047 2.847515 2.385278 1.355623 7 H 2.192344 3.505582 3.928288 3.385458 2.137083 8 H 3.445220 3.949104 3.443029 2.156190 1.080900 9 H 3.861637 3.376560 2.141311 1.080269 2.146977 10 N 3.758362 2.421022 1.400693 2.425668 3.739673 11 C 4.852906 3.618179 2.452723 2.978855 4.343556 12 O 5.013873 4.033168 2.797914 2.801150 4.018125 13 C 6.141214 4.779261 3.768356 4.435379 5.821907 14 H 6.380889 4.993832 4.024196 4.735445 6.140086 15 H 6.290430 4.875479 4.109111 4.994981 6.326008 16 H 6.967855 5.677589 4.564422 4.994509 6.356084 17 H 4.101442 2.661489 2.076986 3.276952 4.514474 18 C 2.555424 1.486420 2.516102 3.798755 4.354166 19 H 2.634653 2.142753 3.406164 4.548297 4.833205 20 H 3.351348 2.126699 2.739934 4.090143 4.836788 21 H 3.201530 2.136649 2.929123 4.226840 4.886667 22 H 1.092349 2.122670 3.251492 3.660108 3.239636 23 Br 2.021730 2.848259 3.846807 4.193070 3.801872 6 7 8 9 10 6 C 0.000000 7 H 1.081643 0.000000 8 H 2.127942 2.492221 0.000000 9 H 3.351033 4.267686 2.457461 0.000000 10 N 4.245993 5.327377 4.580729 2.619157 0.000000 11 C 5.106102 6.167188 4.983421 2.737152 1.381125 12 O 4.960589 5.950845 4.460725 2.361216 2.270986 13 C 6.541601 7.614468 6.456734 4.119695 2.434921 14 H 6.833982 7.912293 6.790633 4.409339 2.649472 15 H 6.877225 7.942630 7.056330 4.865430 2.807292 16 H 7.212382 8.263205 6.855147 4.490995 3.333772 17 H 4.836578 5.900285 5.414598 3.530546 1.009606 18 C 3.892394 4.742145 5.433969 4.653938 2.902535 19 H 4.087302 4.748455 5.900893 5.497007 3.959525 20 H 4.561381 5.463483 5.887921 4.812635 2.716937 21 H 4.494700 5.346134 5.947760 4.981197 3.057836 22 H 2.123114 2.500545 4.155677 4.734169 4.456290 23 Br 2.785596 3.019382 4.625888 5.162792 4.962399 11 12 13 14 15 11 C 0.000000 12 O 1.221366 0.000000 13 C 1.506005 2.408075 0.000000 14 H 2.156807 3.187793 1.091066 0.000000 15 H 2.135404 3.029557 1.092975 1.766323 0.000000 16 H 2.126867 2.549976 1.086706 1.782683 1.775000 17 H 2.054442 3.149904 2.530512 2.450892 2.695619 18 C 4.110881 4.798616 4.906801 5.045887 4.713145 19 H 5.128583 5.727314 5.937494 6.109210 5.663866 20 H 3.677140 4.409292 4.297430 4.571288 3.917247 21 H 4.351742 5.220940 4.944330 4.845060 4.795812 22 H 5.480514 5.602068 6.729069 7.063054 6.730621 23 Br 6.246599 6.614931 7.373635 7.344241 7.553094 16 17 18 19 20 16 H 0.000000 17 H 3.576834 0.000000 18 C 5.916909 2.653753 0.000000 19 H 6.934165 3.737308 1.087629 0.000000 20 H 5.284665 2.439101 1.093027 1.779508 0.000000 21 H 6.010035 2.503873 1.095968 1.762926 1.759361 22 H 7.555152 4.755720 2.745204 2.435160 3.435733 23 Br 8.291334 5.005284 3.358800 3.208040 4.426557 21 22 23 21 H 0.000000 22 H 3.572541 0.000000 23 Br 3.443499 2.493298 0.000000 Stoichiometry C9H11BrNO(1+) Framework group C1[X(C9H11BrNO)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.331606 0.302879 0.792367 2 6 0 0.117441 -0.498210 0.528390 3 6 0 -0.978487 0.134109 -0.027824 4 6 0 -0.915397 1.510723 -0.322496 5 6 0 0.192211 2.320880 -0.002836 6 6 0 1.301185 1.748009 0.526036 7 1 0 2.190858 2.319453 0.753823 8 1 0 0.157967 3.378204 -0.224732 9 1 0 -1.753509 1.959591 -0.835396 10 7 0 -2.145744 -0.579752 -0.327585 11 6 0 -3.419417 -0.089492 -0.115667 12 8 0 -3.603929 1.041047 0.308091 13 6 0 -4.531619 -1.055228 -0.429372 14 1 0 -4.372304 -1.543925 -1.391774 15 1 0 -4.568654 -1.830625 0.340031 16 1 0 -5.477117 -0.519622 -0.438806 17 1 0 -2.055275 -1.549666 -0.592893 18 6 0 0.111101 -1.940149 0.889249 19 1 0 0.958841 -2.202237 1.518204 20 1 0 -0.817190 -2.194333 1.407298 21 1 0 0.157590 -2.565660 -0.009484 22 1 0 1.714080 0.096302 1.794497 23 35 0 2.813275 -0.406249 -0.386271 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5575184 0.3409010 0.2971061 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 442 symmetry adapted cartesian basis functions of A symmetry. There are 416 symmetry adapted basis functions of A symmetry. 416 basis functions, 650 primitive gaussians, 442 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 962.7275660915 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 23. 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 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 416 RedAO= T EigKep= 1.74D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 7.59D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385032/Gau-99732.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000181 -0.000021 -0.000084 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= 10909947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1219 1141. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1008 741. Error on total polarization charges = 0.01393 SCF Done: E(RB3LYP) = -3053.64719812 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0016 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 0.000103980 0.000128970 -0.000108138 2 6 -0.000086844 -0.000010845 0.000068735 3 6 -0.000017368 0.000023964 0.000123194 4 6 -0.000017098 0.000003958 -0.000040009 5 6 0.000082027 0.000007795 0.000024982 6 6 -0.000160016 -0.000011668 0.000020313 7 1 0.000029983 0.000032200 -0.000000130 8 1 -0.000012947 0.000019971 0.000001409 9 1 0.000005734 0.000003499 -0.000019212 10 7 -0.000024225 -0.000022495 -0.000138377 11 6 0.000275908 -0.000060548 -0.000035965 12 8 -0.000136857 0.000092641 0.000067531 13 6 -0.000156207 -0.000004204 0.000030600 14 1 0.000031596 0.000010634 -0.000010934 15 1 0.000024228 -0.000006491 0.000002122 16 1 0.000050875 -0.000012613 -0.000015853 17 1 -0.000027061 -0.000048199 0.000019856 18 6 0.000129266 0.000068728 -0.000046856 19 1 -0.000023959 -0.000038792 0.000015191 20 1 -0.000024290 -0.000050124 0.000004820 21 1 -0.000035103 -0.000031294 0.000001419 22 1 0.000006977 -0.000057128 0.000016449 23 35 -0.000018596 -0.000037962 0.000018852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275908 RMS 0.000067011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180561 RMS 0.000031202 Search for a local minimum. Step number 12 out of a maximum of 120 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 10 11 12 DE= -1.49D-06 DEPred=-3.97D-07 R= 3.75D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-02 DXNew= 1.3773D-01 4.3534D-02 Trust test= 3.75D+00 RLast= 1.45D-02 DXMaxT set to 8.19D-02 ITU= 1 0 -1 0 0 0 0 1 -1 1 1 0 Eigenvalues --- 0.00015 0.00721 0.00904 0.01347 0.01363 Eigenvalues --- 0.01765 0.01856 0.01919 0.01955 0.02092 Eigenvalues --- 0.02150 0.02204 0.02437 0.04187 0.04513 Eigenvalues --- 0.07188 0.07198 0.07326 0.07396 0.07485 Eigenvalues --- 0.12114 0.13234 0.15789 0.15890 0.15958 Eigenvalues --- 0.15980 0.15994 0.16001 0.16015 0.16252 Eigenvalues --- 0.16355 0.16884 0.17434 0.22003 0.22339 Eigenvalues --- 0.23142 0.24452 0.24991 0.25018 0.26155 Eigenvalues --- 0.30643 0.31504 0.32094 0.32770 0.33103 Eigenvalues --- 0.33888 0.33993 0.34326 0.34561 0.34742 Eigenvalues --- 0.35376 0.35426 0.35861 0.36023 0.37389 Eigenvalues --- 0.43124 0.44229 0.46114 0.46304 0.47062 Eigenvalues --- 0.53457 0.60955 0.96052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.35682960D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.24761 0.75239 -2.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01305497 RMS(Int)= 0.00022410 Iteration 2 RMS(Cart)= 0.00023075 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79374 0.00005 -0.00026 0.00023 -0.00003 2.79372 R2 2.77748 -0.00008 0.00031 -0.00042 -0.00011 2.77737 R3 2.06424 0.00003 0.00002 0.00007 0.00009 2.06433 R4 3.82052 -0.00003 -0.00029 -0.00008 -0.00037 3.82015 R5 2.61183 0.00002 0.00071 -0.00010 0.00061 2.61244 R6 2.80893 -0.00006 0.00017 -0.00028 -0.00010 2.80882 R7 2.66302 0.00004 -0.00049 0.00025 -0.00023 2.66279 R8 2.64693 -0.00007 -0.00037 -0.00017 -0.00054 2.64639 R9 2.66266 -0.00002 0.00059 -0.00021 0.00038 2.66304 R10 2.04141 -0.00000 -0.00006 -0.00001 -0.00007 2.04134 R11 2.56176 0.00004 -0.00047 0.00023 -0.00024 2.56152 R12 2.04260 -0.00001 -0.00003 -0.00003 -0.00006 2.04254 R13 2.04401 -0.00000 -0.00002 0.00001 -0.00001 2.04400 R14 2.60995 0.00005 -0.00028 0.00030 0.00002 2.60997 R15 1.90788 0.00001 -0.00002 0.00002 0.00000 1.90788 R16 2.30805 -0.00018 0.00015 -0.00031 -0.00016 2.30789 R17 2.84594 0.00002 -0.00039 0.00023 -0.00015 2.84578 R18 2.06182 0.00001 0.00030 0.00010 0.00040 2.06222 R19 2.06542 -0.00001 -0.00024 -0.00011 -0.00035 2.06507 R20 2.05358 0.00003 -0.00024 0.00009 -0.00015 2.05343 R21 2.05532 0.00001 -0.00003 0.00006 0.00003 2.05535 R22 2.06552 0.00003 -0.00001 0.00011 0.00010 2.06562 R23 2.07108 -0.00001 0.00001 -0.00004 -0.00003 2.07105 A1 2.07536 0.00002 0.00011 0.00011 0.00022 2.07558 A2 1.92719 -0.00003 0.00004 -0.00036 -0.00032 1.92687 A3 1.88361 -0.00001 -0.00052 0.00015 -0.00037 1.88323 A4 1.93845 -0.00001 -0.00051 -0.00002 -0.00053 1.93792 A5 1.82802 0.00002 0.00075 0.00009 0.00084 1.82886 A6 1.78431 0.00001 0.00018 0.00006 0.00024 1.78455 A7 2.06595 -0.00001 0.00017 -0.00006 0.00011 2.06606 A8 2.07808 -0.00001 0.00003 -0.00005 -0.00002 2.07806 A9 2.13901 0.00002 -0.00020 0.00011 -0.00009 2.13891 A10 2.08928 -0.00003 -0.00036 -0.00008 -0.00044 2.08885 A11 2.11034 0.00001 -0.00059 0.00004 -0.00054 2.10980 A12 2.08337 0.00002 0.00095 0.00003 0.00098 2.08435 A13 2.15248 0.00002 0.00015 0.00010 0.00026 2.15274 A14 2.06060 0.00001 0.00042 -0.00001 0.00041 2.06100 A15 2.06994 -0.00003 -0.00056 -0.00009 -0.00065 2.06929 A16 2.08127 -0.00001 0.00021 -0.00008 0.00013 2.08140 A17 2.08399 0.00001 -0.00070 0.00024 -0.00046 2.08353 A18 2.11692 0.00000 0.00050 -0.00016 0.00034 2.11726 A19 2.09801 0.00000 -0.00024 0.00003 -0.00021 2.09780 A20 2.05360 0.00003 -0.00038 0.00037 -0.00001 2.05360 A21 2.13148 -0.00003 0.00062 -0.00041 0.00022 2.13170 A22 2.15887 0.00009 0.00174 0.00038 0.00211 2.16098 A23 2.06142 -0.00003 -0.00053 -0.00007 -0.00060 2.06082 A24 2.05327 -0.00006 -0.00106 -0.00021 -0.00127 2.05200 A25 2.11897 0.00002 0.00044 0.00008 0.00053 2.11949 A26 2.00586 -0.00005 -0.00089 -0.00042 -0.00131 2.00455 A27 2.15829 0.00004 0.00047 0.00034 0.00081 2.15909 A28 1.94242 -0.00002 -0.00240 -0.00086 -0.00326 1.93916 A29 1.91062 0.00003 0.00242 0.00079 0.00321 1.91383 A30 1.90530 -0.00005 0.00011 -0.00041 -0.00031 1.90499 A31 1.88402 0.00002 -0.00124 0.00040 -0.00084 1.88318 A32 1.91787 0.00001 -0.00020 -0.00032 -0.00052 1.91735 A33 1.90317 0.00001 0.00139 0.00044 0.00183 1.90500 A34 1.95069 0.00002 -0.00013 0.00015 0.00002 1.95071 A35 1.92227 0.00002 -0.00027 0.00014 -0.00013 1.92213 A36 1.93307 0.00004 0.00023 0.00037 0.00060 1.93367 A37 1.90906 -0.00004 0.00007 -0.00052 -0.00045 1.90861 A38 1.87928 -0.00002 -0.00021 -0.00009 -0.00030 1.87899 A39 1.86707 -0.00001 0.00034 -0.00008 0.00025 1.86733 D1 0.05978 0.00001 0.00018 -0.00048 -0.00031 0.05948 D2 -3.06421 0.00001 0.00043 -0.00030 0.00013 -3.06408 D3 2.32993 -0.00001 -0.00043 -0.00077 -0.00120 2.32873 D4 -0.79407 -0.00001 -0.00017 -0.00060 -0.00077 -0.79484 D5 -2.01629 -0.00002 -0.00047 -0.00080 -0.00127 -2.01755 D6 1.14290 -0.00002 -0.00022 -0.00062 -0.00083 1.14207 D7 -0.04514 -0.00001 0.00079 0.00037 0.00116 -0.04398 D8 3.11074 -0.00001 0.00050 0.00032 0.00082 3.11156 D9 -2.31019 0.00002 0.00115 0.00082 0.00197 -2.30822 D10 0.84569 0.00003 0.00086 0.00077 0.00163 0.84731 D11 2.05941 0.00001 0.00078 0.00071 0.00149 2.06090 D12 -1.06790 0.00001 0.00048 0.00066 0.00115 -1.06675 D13 -0.00356 -0.00001 -0.00116 0.00032 -0.00084 -0.00441 D14 3.11662 -0.00001 -0.00084 0.00011 -0.00073 3.11589 D15 3.11978 -0.00001 -0.00142 0.00013 -0.00129 3.11849 D16 -0.04322 -0.00001 -0.00110 -0.00008 -0.00118 -0.04440 D17 0.21553 0.00001 -0.00120 0.00006 -0.00114 0.21439 D18 2.34140 -0.00002 -0.00139 -0.00040 -0.00179 2.33961 D19 -1.87996 0.00001 -0.00100 -0.00018 -0.00119 -1.88114 D20 -2.90769 0.00001 -0.00094 0.00025 -0.00069 -2.90838 D21 -0.78182 -0.00002 -0.00113 -0.00021 -0.00134 -0.78316 D22 1.28000 0.00001 -0.00074 0.00000 -0.00074 1.27927 D23 -0.07205 0.00000 0.00131 -0.00004 0.00127 -0.07078 D24 3.04970 0.00001 0.00196 -0.00005 0.00191 3.05161 D25 3.09062 0.00000 0.00101 0.00017 0.00118 3.09180 D26 -0.07082 0.00001 0.00166 0.00015 0.00181 -0.06900 D27 2.44362 0.00003 0.00521 0.00150 0.00671 2.45033 D28 -0.54559 0.00003 0.00417 0.00077 0.00494 -0.54065 D29 -0.71931 0.00003 0.00551 0.00129 0.00681 -0.71251 D30 2.57466 0.00003 0.00447 0.00057 0.00503 2.57970 D31 0.08772 0.00000 -0.00030 -0.00008 -0.00039 0.08733 D32 -3.10147 0.00001 -0.00003 -0.00011 -0.00014 -3.10161 D33 -3.03393 -0.00000 -0.00097 -0.00007 -0.00104 -3.03497 D34 0.06007 -0.00000 -0.00070 -0.00010 -0.00079 0.05927 D35 -0.02619 -0.00000 -0.00071 -0.00009 -0.00080 -0.02699 D36 3.10047 -0.00000 -0.00042 -0.00004 -0.00045 3.10002 D37 -3.11926 -0.00000 -0.00096 -0.00007 -0.00103 -3.12029 D38 0.00740 -0.00000 -0.00066 -0.00002 -0.00068 0.00672 D39 0.05026 -0.00002 -0.00053 -0.00165 -0.00219 0.04808 D40 -3.07875 -0.00001 -0.00237 -0.00174 -0.00411 -3.08286 D41 3.04013 -0.00002 0.00055 -0.00092 -0.00037 3.03976 D42 -0.08888 -0.00000 -0.00129 -0.00101 -0.00230 -0.09118 D43 -0.81089 -0.00004 -0.03270 -0.01054 -0.04324 -0.85413 D44 1.27032 -0.00001 -0.03417 -0.01007 -0.04425 1.22608 D45 -2.93082 -0.00000 -0.03097 -0.00931 -0.04028 -2.97110 D46 2.34360 -0.00002 -0.03458 -0.01063 -0.04521 2.29839 D47 -1.85837 0.00001 -0.03605 -0.01017 -0.04622 -1.90459 D48 0.22368 0.00002 -0.03285 -0.00940 -0.04226 0.18142 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.074515 0.001800 NO RMS Displacement 0.013054 0.001200 NO Predicted change in Energy=-2.020196D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001019 -0.005109 -0.001274 2 6 0 -0.002883 -0.005670 1.477092 3 6 0 1.211696 0.000647 2.137330 4 6 0 2.409404 0.001990 1.395020 5 6 0 2.449439 -0.086060 -0.010876 6 6 0 1.287423 -0.074375 -0.708698 7 1 0 1.265181 -0.101416 -1.789770 8 1 0 3.405998 -0.116964 -0.513185 9 1 0 3.341423 0.092590 1.933568 10 7 0 1.269254 0.031332 3.536219 11 6 0 2.179126 -0.690054 4.284066 12 8 0 3.038715 -1.376023 3.752954 13 6 0 2.010095 -0.568786 5.775551 14 1 0 1.920209 0.476123 6.077170 15 1 0 1.099540 -1.087371 6.085631 16 1 0 2.864799 -1.023224 6.269236 17 1 0 0.528851 0.506055 4.031952 18 6 0 -1.303624 -0.036379 2.195711 19 1 0 -2.128612 -0.270458 1.526699 20 1 0 -1.270645 -0.773707 3.001989 21 1 0 -1.515677 0.934413 2.658000 22 1 0 -0.697779 -0.752353 -0.384214 23 35 0 -0.837800 1.725479 -0.624213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478371 0.000000 3 C 2.457519 1.382445 0.000000 4 C 2.783883 2.413694 1.409088 0.000000 5 C 2.449777 2.869563 2.480789 1.409219 0.000000 6 C 1.469722 2.539151 2.848024 2.385435 1.355498 7 H 2.192281 3.505644 3.928789 3.385679 2.137093 8 H 3.445062 3.948931 3.442967 2.156061 1.080868 9 H 3.861535 3.376744 2.141427 1.080232 2.146721 10 N 3.758139 2.420683 1.400410 2.426013 3.740120 11 C 4.855661 3.620587 2.453868 2.979689 4.345619 12 O 5.020083 4.038407 2.800618 2.802643 4.022147 13 C 6.142135 4.779742 3.768070 4.435571 5.823124 14 H 6.392367 5.009104 4.031180 4.731453 6.136810 15 H 6.279208 4.860457 4.097004 4.990419 6.323942 16 H 6.968292 5.676589 4.566586 5.001643 6.363223 17 H 4.099610 2.659306 2.076369 3.277800 4.514832 18 C 2.555350 1.486366 2.516270 3.798573 4.353961 19 H 2.634472 2.142732 3.406469 4.548094 4.832876 20 H 3.350740 2.126597 2.740306 4.089843 4.836242 21 H 3.202313 2.137018 2.929434 4.227386 4.887372 22 H 1.092398 2.122469 3.251351 3.659138 3.238566 23 Br 2.021536 2.847709 3.847284 4.194287 3.803130 6 7 8 9 10 6 C 0.000000 7 H 1.081638 0.000000 8 H 2.128004 2.492590 0.000000 9 H 3.350875 4.267512 2.456560 0.000000 10 N 4.246273 5.327645 4.580977 2.620330 0.000000 11 C 5.109001 6.170354 4.984704 2.736477 1.381137 12 O 4.966654 5.957502 4.463191 2.357673 2.271258 13 C 6.543102 7.616259 6.457623 4.119549 2.433843 14 H 6.837505 7.915261 6.781748 4.397315 2.660454 15 H 6.871999 7.938607 7.057323 4.863946 2.789229 16 H 7.216647 8.267774 6.864069 4.502247 3.335751 17 H 4.835917 5.899461 5.415201 3.533373 1.009608 18 C 3.892372 4.742051 5.433706 4.654225 2.901939 19 H 4.087144 4.748197 5.900560 5.497147 3.959134 20 H 4.560919 5.462906 5.887169 4.812812 2.717457 21 H 4.495518 5.346847 5.948504 4.982457 3.056577 22 H 2.122727 2.500504 4.154677 4.732990 4.455690 23 Br 2.786249 3.019702 4.627823 5.164733 4.961754 11 12 13 14 15 11 C 0.000000 12 O 1.221281 0.000000 13 C 1.505923 2.408441 0.000000 14 H 2.154583 3.175450 1.091279 0.000000 15 H 2.137522 3.047146 1.092790 1.765809 0.000000 16 H 2.126511 2.546839 1.086626 1.782465 1.775940 17 H 2.053691 3.149520 2.527747 2.473801 2.661257 18 C 4.113158 4.803703 4.907081 5.071635 4.691616 19 H 5.131836 5.734087 5.938909 6.136540 5.645545 20 H 3.681255 4.415576 4.300918 4.604385 3.901924 21 H 4.351385 5.222980 4.940628 4.868887 4.761893 22 H 5.483913 5.609502 6.731195 7.079018 6.723205 23 Br 6.247227 6.618631 7.370966 7.353641 7.529104 16 17 18 19 20 16 H 0.000000 17 H 3.577819 0.000000 18 C 5.911279 2.650279 0.000000 19 H 6.927660 3.733815 1.087647 0.000000 20 H 5.276273 2.436555 1.093081 1.779283 0.000000 21 H 6.005159 2.500265 1.095954 1.762739 1.759558 22 H 7.552068 4.752971 2.745119 2.435384 3.434385 23 Br 8.293627 5.003458 3.357545 3.205680 4.425226 21 22 23 21 H 0.000000 22 H 3.573402 0.000000 23 Br 3.443577 2.493362 0.000000 Stoichiometry C9H11BrNO(1+) Framework group C1[X(C9H11BrNO)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333183 0.304568 0.791600 2 6 0 0.118583 -0.496768 0.530472 3 6 0 -0.978787 0.135136 -0.024173 4 6 0 -0.916279 1.511676 -0.318723 5 6 0 0.192310 2.321995 -0.002003 6 6 0 1.302586 1.749425 0.524140 7 1 0 2.193025 2.320746 0.749198 8 1 0 0.156978 3.379227 -0.224011 9 1 0 -1.755728 1.961277 -0.828709 10 7 0 -2.145634 -0.579786 -0.321663 11 6 0 -3.420569 -0.090172 -0.115850 12 8 0 -3.608391 1.041607 0.302870 13 6 0 -4.529296 -1.058822 -0.432467 14 1 0 -4.384366 -1.515084 -1.413135 15 1 0 -4.541944 -1.858996 0.311677 16 1 0 -5.479972 -0.533166 -0.406821 17 1 0 -2.054441 -1.550831 -0.582556 18 6 0 0.112870 -1.938290 0.892781 19 1 0 0.962302 -2.199997 1.519638 20 1 0 -0.813838 -2.191437 1.414274 21 1 0 0.156621 -2.565246 -0.005065 22 1 0 1.716657 0.099338 1.793679 23 35 0 2.812676 -0.407219 -0.387833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5559590 0.3408548 0.2970338 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 442 symmetry adapted cartesian basis functions of A symmetry. There are 416 symmetry adapted basis functions of A symmetry. 416 basis functions, 650 primitive gaussians, 442 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 962.6663933337 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 23. 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 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 416 RedAO= T EigKep= 1.73D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 7.56D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385032/Gau-99732.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000097 -0.000083 -0.000115 Ang= 0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10875648. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1216 1136. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 6.04D-15 for 1302 1216. Error on total polarization charges = 0.01393 SCF Done: E(RB3LYP) = -3053.64719737 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0016 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 0.000062370 0.000100646 -0.000068097 2 6 0.000040389 -0.000024186 0.000097494 3 6 -0.000136977 -0.000019555 0.000044762 4 6 0.000089410 0.000010750 -0.000198545 5 6 0.000096590 0.000006501 0.000205353 6 6 -0.000202172 0.000016198 -0.000021280 7 1 0.000037258 0.000018789 -0.000004497 8 1 -0.000008627 0.000029774 -0.000035343 9 1 -0.000007713 0.000026770 0.000032775 10 7 -0.000104730 0.000058977 -0.000122187 11 6 0.000241926 -0.000125597 -0.000071739 12 8 -0.000125345 0.000087593 0.000058330 13 6 -0.000070129 0.000026667 0.000087532 14 1 0.000030393 -0.000002632 -0.000012046 15 1 0.000030635 -0.000059410 0.000009766 16 1 0.000027569 -0.000002562 0.000030119 17 1 -0.000014941 -0.000017888 -0.000011374 18 6 0.000061584 0.000010255 -0.000050526 19 1 -0.000007912 -0.000032585 0.000004326 20 1 -0.000009748 -0.000015189 0.000011083 21 1 -0.000005951 -0.000022866 0.000012563 22 1 -0.000011485 -0.000038208 0.000014481 23 35 -0.000012393 -0.000032240 -0.000012952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241926 RMS 0.000072912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168661 RMS 0.000037044 Search for a local minimum. Step number 13 out of a maximum of 120 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 10 11 12 13 DE= 7.52D-07 DEPred=-2.02D-06 R=-3.72D-01 Trust test=-3.72D-01 RLast= 1.08D-01 DXMaxT set to 5.00D-02 ITU= -1 1 0 -1 0 0 0 0 1 -1 1 1 0 Eigenvalues --- 0.00040 0.00626 0.00904 0.01344 0.01359 Eigenvalues --- 0.01766 0.01839 0.01925 0.01955 0.02094 Eigenvalues --- 0.02151 0.02195 0.02432 0.04213 0.04474 Eigenvalues --- 0.07036 0.07187 0.07255 0.07368 0.07492 Eigenvalues --- 0.12085 0.13206 0.15314 0.15886 0.15939 Eigenvalues --- 0.15980 0.15994 0.16000 0.16012 0.16104 Eigenvalues --- 0.16404 0.16918 0.17423 0.21981 0.22301 Eigenvalues --- 0.23129 0.24430 0.25009 0.25044 0.26172 Eigenvalues --- 0.30597 0.31505 0.32008 0.32665 0.33098 Eigenvalues --- 0.33872 0.33999 0.34285 0.34498 0.34740 Eigenvalues --- 0.35354 0.35420 0.35791 0.36010 0.37994 Eigenvalues --- 0.43249 0.44093 0.46158 0.46400 0.47147 Eigenvalues --- 0.53458 0.59185 0.93997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.74509696D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 14 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.53626 0.01234 0.45140 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00777005 RMS(Int)= 0.00008598 Iteration 2 RMS(Cart)= 0.00008844 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79372 0.00004 0.00003 0.00014 0.00017 2.79389 R2 2.77737 -0.00007 0.00004 -0.00024 -0.00020 2.77717 R3 2.06433 0.00003 -0.00009 0.00022 0.00013 2.06446 R4 3.82015 -0.00002 0.00040 -0.00077 -0.00037 3.81977 R5 2.61244 -0.00007 -0.00048 0.00039 -0.00009 2.61235 R6 2.80882 -0.00005 0.00005 -0.00017 -0.00012 2.80870 R7 2.66279 0.00009 0.00020 -0.00002 0.00018 2.66297 R8 2.64639 -0.00002 0.00038 -0.00041 -0.00003 2.64636 R9 2.66304 -0.00012 -0.00031 0.00013 -0.00017 2.66286 R10 2.04134 0.00001 0.00006 -0.00006 -0.00001 2.04134 R11 2.56152 0.00011 0.00021 -0.00008 0.00013 2.56165 R12 2.04254 0.00001 0.00004 -0.00004 -0.00000 2.04254 R13 2.04400 0.00000 0.00001 -0.00001 0.00000 2.04400 R14 2.60997 0.00017 -0.00000 0.00022 0.00022 2.61019 R15 1.90788 -0.00000 -0.00001 0.00003 0.00002 1.90791 R16 2.30789 -0.00017 0.00008 -0.00023 -0.00014 2.30774 R17 2.84578 0.00012 0.00014 -0.00001 0.00014 2.84592 R18 2.06222 -0.00000 -0.00020 -0.00003 -0.00023 2.06199 R19 2.06507 0.00001 0.00021 -0.00013 0.00008 2.06515 R20 2.05343 0.00003 0.00008 0.00011 0.00019 2.05361 R21 2.05535 0.00001 -0.00002 0.00005 0.00003 2.05538 R22 2.06562 0.00001 -0.00005 0.00007 0.00002 2.06564 R23 2.07105 0.00000 0.00001 -0.00001 -0.00000 2.07105 A1 2.07558 -0.00001 -0.00016 0.00018 0.00002 2.07560 A2 1.92687 -0.00002 0.00033 -0.00088 -0.00055 1.92632 A3 1.88323 0.00005 0.00018 0.00034 0.00051 1.88375 A4 1.93792 0.00002 0.00052 -0.00086 -0.00034 1.93759 A5 1.82886 -0.00002 -0.00076 0.00111 0.00036 1.82922 A6 1.78455 -0.00001 -0.00022 0.00034 0.00012 1.78467 A7 2.06606 0.00001 -0.00009 0.00007 -0.00002 2.06604 A8 2.07806 -0.00001 0.00002 -0.00007 -0.00005 2.07801 A9 2.13891 -0.00000 0.00007 -0.00001 0.00007 2.13898 A10 2.08885 0.00000 0.00033 -0.00036 -0.00003 2.08882 A11 2.10980 0.00000 0.00038 -0.00025 0.00014 2.10993 A12 2.08435 -0.00001 -0.00072 0.00060 -0.00011 2.08424 A13 2.15274 -0.00001 -0.00018 0.00021 0.00002 2.15276 A14 2.06100 -0.00003 -0.00031 0.00024 -0.00007 2.06094 A15 2.06929 0.00004 0.00048 -0.00044 0.00004 2.06933 A16 2.08140 0.00000 -0.00011 0.00009 -0.00002 2.08138 A17 2.08353 0.00003 0.00038 -0.00024 0.00015 2.08368 A18 2.11726 -0.00004 -0.00028 0.00015 -0.00013 2.11713 A19 2.09780 0.00000 0.00016 -0.00013 0.00003 2.09783 A20 2.05360 0.00004 0.00004 0.00017 0.00021 2.05381 A21 2.13170 -0.00004 -0.00020 -0.00004 -0.00024 2.13146 A22 2.16098 -0.00001 -0.00148 0.00131 -0.00017 2.16081 A23 2.06082 -0.00001 0.00047 -0.00050 -0.00003 2.06078 A24 2.05200 0.00002 0.00088 -0.00076 0.00013 2.05213 A25 2.11949 -0.00004 -0.00038 0.00034 -0.00004 2.11946 A26 2.00455 0.00006 0.00072 -0.00020 0.00052 2.00506 A27 2.15909 -0.00002 -0.00035 -0.00014 -0.00049 2.15860 A28 1.93916 -0.00002 0.00165 0.00005 0.00170 1.94086 A29 1.91383 0.00001 -0.00178 0.00048 -0.00130 1.91252 A30 1.90499 0.00002 0.00025 -0.00059 -0.00033 1.90466 A31 1.88318 0.00004 0.00049 0.00031 0.00080 1.88398 A32 1.91735 -0.00002 0.00027 -0.00015 0.00012 1.91747 A33 1.90500 -0.00003 -0.00093 -0.00009 -0.00102 1.90398 A34 1.95071 0.00001 0.00001 0.00003 0.00004 1.95076 A35 1.92213 0.00002 0.00008 0.00010 0.00018 1.92231 A36 1.93367 -0.00000 -0.00039 0.00045 0.00006 1.93372 A37 1.90861 -0.00002 0.00029 -0.00051 -0.00022 1.90839 A38 1.87899 0.00000 0.00023 -0.00030 -0.00006 1.87892 A39 1.86733 -0.00002 -0.00022 0.00021 -0.00001 1.86732 D1 0.05948 0.00000 0.00026 -0.00073 -0.00047 0.05901 D2 -3.06408 -0.00000 -0.00008 -0.00030 -0.00038 -3.06447 D3 2.32873 -0.00001 0.00122 -0.00274 -0.00152 2.32721 D4 -0.79484 -0.00001 0.00088 -0.00231 -0.00143 -0.79627 D5 -2.01755 -0.00001 0.00122 -0.00260 -0.00137 -2.01893 D6 1.14207 -0.00001 0.00088 -0.00217 -0.00129 1.14078 D7 -0.04398 -0.00001 -0.00090 0.00115 0.00025 -0.04373 D8 3.11156 -0.00001 -0.00065 0.00091 0.00026 3.11182 D9 -2.30822 0.00002 -0.00178 0.00318 0.00140 -2.30683 D10 0.84731 0.00002 -0.00153 0.00294 0.00141 0.84872 D11 2.06090 0.00003 -0.00137 0.00259 0.00122 2.06212 D12 -1.06675 0.00003 -0.00112 0.00235 0.00123 -1.06552 D13 -0.00441 0.00001 0.00058 -0.00003 0.00055 -0.00385 D14 3.11589 0.00001 0.00050 -0.00023 0.00028 3.11617 D15 3.11849 0.00001 0.00093 -0.00047 0.00046 3.11895 D16 -0.04440 0.00001 0.00086 -0.00067 0.00019 -0.04421 D17 0.21439 0.00001 0.00065 0.00015 0.00080 0.21519 D18 2.33961 0.00001 0.00108 -0.00041 0.00067 2.34029 D19 -1.88114 -0.00000 0.00061 0.00020 0.00081 -1.88034 D20 -2.90838 0.00000 0.00029 0.00060 0.00089 -2.90749 D21 -0.78316 0.00000 0.00073 0.00004 0.00076 -0.78240 D22 1.27927 -0.00000 0.00026 0.00064 0.00090 1.28017 D23 -0.07078 -0.00001 -0.00088 0.00044 -0.00044 -0.07121 D24 3.05161 -0.00001 -0.00138 0.00094 -0.00044 3.05117 D25 3.09180 -0.00001 -0.00081 0.00064 -0.00017 3.09163 D26 -0.06900 -0.00000 -0.00132 0.00114 -0.00018 -0.06918 D27 2.45033 0.00002 -0.00501 0.00567 0.00067 2.45099 D28 -0.54065 0.00001 -0.00405 0.00532 0.00127 -0.53939 D29 -0.71251 0.00001 -0.00507 0.00546 0.00039 -0.71211 D30 2.57970 0.00001 -0.00412 0.00511 0.00100 2.58069 D31 0.08733 0.00000 0.00021 -0.00001 0.00020 0.08753 D32 -3.10161 0.00000 0.00005 0.00002 0.00008 -3.10154 D33 -3.03497 -0.00000 0.00073 -0.00052 0.00021 -3.03476 D34 0.05927 0.00000 0.00057 -0.00049 0.00008 0.05935 D35 -0.02699 0.00001 0.00066 -0.00077 -0.00011 -0.02710 D36 3.10002 0.00001 0.00040 -0.00052 -0.00012 3.09990 D37 -3.12029 0.00001 0.00080 -0.00079 0.00001 -3.12028 D38 0.00672 0.00001 0.00054 -0.00054 -0.00000 0.00672 D39 0.04808 -0.00001 0.00124 -0.00123 0.00001 0.04809 D40 -3.08286 -0.00001 0.00227 -0.00109 0.00118 -3.08168 D41 3.03976 -0.00000 0.00026 -0.00086 -0.00060 3.03916 D42 -0.09118 -0.00000 0.00129 -0.00072 0.00057 -0.09061 D43 -0.85413 -0.00001 0.02198 0.00142 0.02340 -0.83073 D44 1.22608 0.00003 0.02247 0.00214 0.02461 1.25069 D45 -2.97110 0.00001 0.02042 0.00196 0.02238 -2.94872 D46 2.29839 -0.00001 0.02304 0.00156 0.02460 2.32299 D47 -1.90459 0.00003 0.02353 0.00228 0.02581 -1.87878 D48 0.18142 0.00001 0.02148 0.00210 0.02358 0.20500 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.044882 0.001800 NO RMS Displacement 0.007770 0.001200 NO Predicted change in Energy=-8.690343D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001082 -0.004464 -0.001311 2 6 0 -0.002882 -0.004143 1.477145 3 6 0 1.211644 0.000851 2.137387 4 6 0 2.409428 0.000740 1.395018 5 6 0 2.449402 -0.088013 -0.010743 6 6 0 1.287345 -0.075356 -0.708614 7 1 0 1.265344 -0.102777 -1.789682 8 1 0 3.405866 -0.120115 -0.513157 9 1 0 3.341495 0.090750 1.933576 10 7 0 1.269399 0.031948 3.536244 11 6 0 2.179090 -0.689909 4.284070 12 8 0 3.038053 -1.376463 3.752875 13 6 0 2.010120 -0.569964 5.775742 14 1 0 1.896459 0.472465 6.077478 15 1 0 1.112826 -1.110406 6.087297 16 1 0 2.875815 -1.004638 6.268287 17 1 0 0.529048 0.506842 4.031917 18 6 0 -1.303673 -0.032704 2.195627 19 1 0 -2.128849 -0.266871 1.526854 20 1 0 -1.271702 -0.769074 3.002834 21 1 0 -1.514925 0.938863 2.656652 22 1 0 -0.697808 -0.752208 -0.383296 23 35 0 -0.837421 1.725326 -0.626245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478461 0.000000 3 C 2.457543 1.382396 0.000000 4 C 2.783863 2.413713 1.409183 0.000000 5 C 2.449763 2.869589 2.480807 1.409127 0.000000 6 C 1.469617 2.539154 2.848028 2.385399 1.355567 7 H 2.192326 3.505750 3.928803 3.385551 2.137016 8 H 3.444984 3.948964 3.443055 2.156067 1.080867 9 H 3.861504 3.376714 2.141468 1.080229 2.146663 10 N 3.758224 2.420721 1.400394 2.426003 3.740042 11 C 4.855723 3.620788 2.453844 2.979375 4.345200 12 O 5.019908 4.038501 2.800457 2.802025 4.021371 13 C 6.142505 4.780195 3.768424 4.435751 5.823113 14 H 6.385263 4.999772 4.026873 4.734036 6.138918 15 H 6.287307 4.870536 4.104442 4.993326 6.325963 16 H 6.969383 5.678286 4.565612 4.997705 6.359893 17 H 4.099648 2.659119 2.076345 3.277988 4.514943 18 C 2.555332 1.486300 2.516215 3.798580 4.353929 19 H 2.634531 2.142716 3.406365 4.548072 4.832865 20 H 3.351044 2.126676 2.740218 4.090037 4.836539 21 H 3.202017 2.137001 2.929793 4.227569 4.887265 22 H 1.092465 2.122207 3.250684 3.658449 3.238037 23 Br 2.021337 2.848117 3.848395 4.195442 3.803978 6 7 8 9 10 6 C 0.000000 7 H 1.081639 0.000000 8 H 2.127990 2.492319 0.000000 9 H 3.350865 4.267377 2.456646 0.000000 10 N 4.246252 5.327631 4.580968 2.620227 0.000000 11 C 5.108795 6.170099 4.984279 2.735953 1.381253 12 O 4.966160 5.956904 4.462367 2.356828 2.271274 13 C 6.543234 7.616337 6.457609 4.119629 2.434403 14 H 6.835362 7.913369 6.787189 4.405197 2.654266 15 H 6.876496 7.942630 7.057244 4.864478 2.799528 16 H 7.215536 8.266670 6.859396 4.495159 3.334538 17 H 4.835970 5.899558 5.415428 3.533557 1.009621 18 C 3.892276 4.742093 5.433683 4.654191 2.902091 19 H 4.087099 4.748356 5.900531 5.497089 3.959170 20 H 4.561229 5.463402 5.887528 4.812920 2.717233 21 H 4.495150 5.346475 5.948387 4.982665 3.057554 22 H 2.122449 2.500729 4.154100 4.732276 4.455064 23 Br 2.786372 3.019464 4.628599 5.166029 4.963117 11 12 13 14 15 11 C 0.000000 12 O 1.221205 0.000000 13 C 1.505995 2.408128 0.000000 14 H 2.155761 3.182067 1.091156 0.000000 15 H 2.136671 3.037567 1.092832 1.766255 0.000000 16 H 2.126405 2.547916 1.086724 1.782521 1.775409 17 H 2.053883 3.149572 2.528638 2.460755 2.679715 18 C 4.113776 4.804299 4.907861 5.056165 4.705954 19 H 5.132207 5.734391 5.939359 6.120286 5.658414 20 H 3.681820 4.416500 4.301049 4.586077 3.913616 21 H 4.352831 5.224179 4.942795 4.853567 4.782667 22 H 5.483131 5.608409 6.730515 7.069062 6.728690 23 Br 6.248512 6.619447 7.373078 7.347358 7.544301 16 17 18 19 20 16 H 0.000000 17 H 3.576764 0.000000 18 C 5.916024 2.649894 0.000000 19 H 6.933409 3.733415 1.087662 0.000000 20 H 5.283992 2.435092 1.093090 1.779164 0.000000 21 H 6.008303 2.501164 1.095953 1.762708 1.759559 22 H 7.555002 4.752314 2.745105 2.435591 3.434460 23 Br 8.293093 5.005039 3.357234 3.205069 4.425025 21 22 23 21 H 0.000000 22 H 3.573330 0.000000 23 Br 3.443102 2.493329 0.000000 Stoichiometry C9H11BrNO(1+) Framework group C1[X(C9H11BrNO)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.332952 0.304480 0.790777 2 6 0 0.118507 -0.497153 0.529324 3 6 0 -0.979170 0.134761 -0.024579 4 6 0 -0.916932 1.511493 -0.318743 5 6 0 0.191432 2.321900 -0.001870 6 6 0 1.301986 1.749322 0.523854 7 1 0 2.192252 2.320946 0.748835 8 1 0 0.155985 3.379218 -0.223447 9 1 0 -1.756519 1.961023 -0.828559 10 7 0 -2.146024 -0.580111 -0.322090 11 6 0 -3.420961 -0.090218 -0.116179 12 8 0 -3.608491 1.041530 0.302535 13 6 0 -4.530432 -1.058701 -0.431041 14 1 0 -4.375556 -1.534559 -1.400677 15 1 0 -4.557878 -1.843742 0.328723 16 1 0 -5.478476 -0.527504 -0.427647 17 1 0 -2.054868 -1.551307 -0.582483 18 6 0 0.113434 -1.938847 0.890682 19 1 0 0.962656 -2.200510 1.517869 20 1 0 -0.813317 -2.193037 1.411611 21 1 0 0.158082 -2.565248 -0.007506 22 1 0 1.715430 0.099393 1.793339 23 35 0 2.813640 -0.406810 -0.387116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5567286 0.3407404 0.2969208 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 442 symmetry adapted cartesian basis functions of A symmetry. There are 416 symmetry adapted basis functions of A symmetry. 416 basis functions, 650 primitive gaussians, 442 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 962.6229801838 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 23. 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 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 416 RedAO= T EigKep= 1.73D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 7.57D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385032/Gau-99732.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000094 0.000035 -0.000038 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10921392. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1362 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1272 1220. Error on total polarization charges = 0.01393 SCF Done: E(RB3LYP) = -3053.64719890 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0016 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 0.000009892 0.000051298 -0.000014472 2 6 0.000048665 -0.000014571 0.000041405 3 6 -0.000087471 -0.000025873 0.000012091 4 6 0.000063329 0.000012941 -0.000124542 5 6 0.000039663 0.000011011 0.000132199 6 6 -0.000092813 0.000020332 -0.000021151 7 1 0.000015215 0.000014062 -0.000002901 8 1 -0.000002848 0.000029737 -0.000024562 9 1 -0.000007347 0.000027912 0.000027078 10 7 -0.000062809 0.000038970 -0.000057975 11 6 0.000117390 -0.000061981 -0.000030167 12 8 -0.000049820 0.000038817 0.000005536 13 6 0.000016333 0.000013810 0.000060371 14 1 0.000008722 -0.000000197 0.000000427 15 1 -0.000011820 -0.000032824 -0.000010219 16 1 0.000003094 0.000000048 0.000016127 17 1 0.000000908 -0.000020450 -0.000000745 18 6 0.000006340 -0.000022070 -0.000018275 19 1 0.000001282 -0.000022594 -0.000000433 20 1 0.000002576 -0.000006603 0.000005108 21 1 0.000000839 -0.000016586 0.000009698 22 1 -0.000007777 -0.000016796 0.000005240 23 35 -0.000011543 -0.000018392 -0.000009840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132199 RMS 0.000039537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082690 RMS 0.000020117 Search for a local minimum. Step number 14 out of a maximum of 120 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 10 11 12 13 14 DE= -1.53D-06 DEPred=-8.69D-07 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 5.93D-02 DXNew= 8.4090D-02 1.7787D-01 Trust test= 1.77D+00 RLast= 5.93D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 1 0 -1 0 0 0 0 1 -1 1 1 0 Eigenvalues --- 0.00044 0.00610 0.00902 0.01338 0.01359 Eigenvalues --- 0.01763 0.01860 0.01921 0.01952 0.02069 Eigenvalues --- 0.02146 0.02166 0.02423 0.04223 0.04395 Eigenvalues --- 0.07086 0.07214 0.07319 0.07379 0.07501 Eigenvalues --- 0.12012 0.13242 0.14748 0.15876 0.15941 Eigenvalues --- 0.15986 0.15995 0.16000 0.16010 0.16055 Eigenvalues --- 0.16470 0.17217 0.17316 0.22051 0.22282 Eigenvalues --- 0.23247 0.24540 0.24991 0.25131 0.26097 Eigenvalues --- 0.30757 0.31529 0.32079 0.32759 0.33151 Eigenvalues --- 0.33864 0.34002 0.34098 0.34443 0.34732 Eigenvalues --- 0.35334 0.35428 0.35767 0.36013 0.38025 Eigenvalues --- 0.43083 0.43656 0.46115 0.46406 0.46733 Eigenvalues --- 0.53332 0.54037 0.91798 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.08664624D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.54116 -0.09391 -1.15606 0.70881 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00112215 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79389 0.00001 0.00010 -0.00004 0.00007 2.79395 R2 2.77717 -0.00002 -0.00018 0.00005 -0.00013 2.77704 R3 2.06446 0.00001 0.00003 0.00002 0.00005 2.06451 R4 3.81977 -0.00001 -0.00001 -0.00007 -0.00008 3.81970 R5 2.61235 -0.00005 -0.00008 -0.00004 -0.00012 2.61223 R6 2.80870 -0.00002 -0.00012 0.00004 -0.00007 2.80863 R7 2.66297 0.00005 0.00013 0.00003 0.00017 2.66314 R8 2.64636 -0.00001 -0.00005 0.00000 -0.00005 2.64631 R9 2.66286 -0.00007 -0.00013 -0.00008 -0.00021 2.66266 R10 2.04134 0.00001 0.00000 0.00002 0.00003 2.04136 R11 2.56165 0.00007 0.00013 0.00004 0.00016 2.56181 R12 2.04254 0.00001 -0.00001 0.00002 0.00002 2.04256 R13 2.04400 0.00000 0.00000 0.00000 0.00000 2.04401 R14 2.61019 0.00008 0.00014 0.00006 0.00020 2.61039 R15 1.90791 -0.00001 0.00000 -0.00003 -0.00002 1.90789 R16 2.30774 -0.00006 -0.00014 0.00001 -0.00012 2.30762 R17 2.84592 0.00007 0.00012 0.00009 0.00021 2.84613 R18 2.06199 0.00000 0.00003 0.00001 0.00004 2.06202 R19 2.06515 0.00002 -0.00004 0.00007 0.00003 2.06518 R20 2.05361 0.00001 0.00005 -0.00002 0.00002 2.05363 R21 2.05538 0.00000 0.00002 -0.00002 0.00001 2.05539 R22 2.06564 -0.00000 0.00004 -0.00003 0.00001 2.06565 R23 2.07105 0.00000 -0.00001 0.00002 0.00001 2.07106 A1 2.07560 -0.00002 0.00003 -0.00007 -0.00004 2.07557 A2 1.92632 -0.00001 -0.00016 -0.00006 -0.00021 1.92611 A3 1.88375 0.00004 0.00012 0.00022 0.00034 1.88409 A4 1.93759 0.00002 0.00002 -0.00001 0.00001 1.93760 A5 1.82922 -0.00001 -0.00001 -0.00002 -0.00003 1.82919 A6 1.78467 -0.00001 0.00001 -0.00005 -0.00004 1.78464 A7 2.06604 0.00002 -0.00002 0.00005 0.00003 2.06607 A8 2.07801 -0.00001 -0.00002 -0.00001 -0.00003 2.07798 A9 2.13898 -0.00001 0.00004 -0.00004 0.00000 2.13898 A10 2.08882 0.00001 -0.00001 0.00003 0.00001 2.08883 A11 2.10993 -0.00001 0.00004 -0.00002 0.00002 2.10995 A12 2.08424 0.00000 -0.00003 -0.00001 -0.00004 2.08420 A13 2.15276 -0.00001 0.00003 -0.00007 -0.00004 2.15272 A14 2.06094 -0.00002 -0.00004 -0.00011 -0.00015 2.06079 A15 2.06933 0.00003 0.00001 0.00017 0.00019 2.06952 A16 2.08138 0.00001 -0.00004 0.00005 0.00001 2.08138 A17 2.08368 0.00002 0.00014 0.00005 0.00019 2.08386 A18 2.11713 -0.00003 -0.00010 -0.00010 -0.00020 2.11693 A19 2.09783 0.00000 0.00003 0.00000 0.00003 2.09786 A20 2.05381 0.00002 0.00017 -0.00000 0.00017 2.05398 A21 2.13146 -0.00002 -0.00020 -0.00000 -0.00020 2.13126 A22 2.16081 0.00000 0.00006 -0.00005 0.00001 2.16082 A23 2.06078 0.00000 0.00001 0.00004 0.00004 2.06083 A24 2.05213 -0.00000 -0.00004 -0.00002 -0.00006 2.05207 A25 2.11946 -0.00002 0.00001 -0.00006 -0.00005 2.11941 A26 2.00506 0.00000 -0.00014 -0.00001 -0.00015 2.00491 A27 2.15860 0.00002 0.00013 0.00007 0.00020 2.15879 A28 1.94086 -0.00001 -0.00032 -0.00000 -0.00032 1.94054 A29 1.91252 -0.00003 0.00027 -0.00018 0.00009 1.91261 A30 1.90466 0.00003 -0.00015 0.00024 0.00009 1.90475 A31 1.88398 0.00002 0.00021 -0.00008 0.00013 1.88410 A32 1.91747 -0.00001 -0.00013 0.00005 -0.00008 1.91739 A33 1.90398 -0.00000 0.00013 -0.00003 0.00010 1.90408 A34 1.95076 0.00000 0.00007 -0.00001 0.00006 1.95082 A35 1.92231 0.00001 0.00007 0.00002 0.00009 1.92240 A36 1.93372 -0.00001 0.00012 -0.00016 -0.00004 1.93369 A37 1.90839 0.00000 -0.00019 0.00015 -0.00005 1.90834 A38 1.87892 0.00001 -0.00002 0.00005 0.00003 1.87895 A39 1.86732 -0.00001 -0.00006 -0.00004 -0.00010 1.86722 D1 0.05901 -0.00000 -0.00021 -0.00013 -0.00034 0.05867 D2 -3.06447 -0.00000 -0.00018 -0.00019 -0.00038 -3.06484 D3 2.32721 -0.00000 -0.00031 -0.00026 -0.00057 2.32664 D4 -0.79627 -0.00001 -0.00029 -0.00033 -0.00062 -0.79688 D5 -2.01893 0.00000 -0.00031 -0.00023 -0.00055 -2.01947 D6 1.14078 -0.00000 -0.00029 -0.00030 -0.00059 1.14019 D7 -0.04373 -0.00001 0.00008 -0.00006 0.00002 -0.04371 D8 3.11182 -0.00001 0.00009 -0.00007 0.00002 3.11184 D9 -2.30683 0.00001 0.00027 0.00009 0.00036 -2.30646 D10 0.84872 0.00001 0.00027 0.00009 0.00036 0.84908 D11 2.06212 0.00002 0.00025 0.00017 0.00042 2.06253 D12 -1.06552 0.00002 0.00026 0.00016 0.00041 -1.06511 D13 -0.00385 0.00001 0.00022 0.00028 0.00050 -0.00335 D14 3.11617 0.00000 0.00009 0.00014 0.00022 3.11639 D15 3.11895 0.00001 0.00019 0.00035 0.00054 3.11949 D16 -0.04421 0.00000 0.00006 0.00020 0.00027 -0.04394 D17 0.21519 0.00000 0.00011 0.00021 0.00032 0.21551 D18 2.34029 0.00001 -0.00005 0.00040 0.00036 2.34064 D19 -1.88034 -0.00000 -0.00000 0.00027 0.00027 -1.88007 D20 -2.90749 -0.00000 0.00013 0.00014 0.00028 -2.90722 D21 -0.78240 0.00001 -0.00002 0.00034 0.00031 -0.78208 D22 1.28017 -0.00000 0.00002 0.00020 0.00022 1.28039 D23 -0.07121 -0.00001 -0.00012 -0.00026 -0.00038 -0.07159 D24 3.05117 -0.00001 -0.00017 -0.00024 -0.00040 3.05077 D25 3.09163 -0.00000 0.00001 -0.00012 -0.00011 3.09152 D26 -0.06918 -0.00000 -0.00003 -0.00009 -0.00013 -0.06930 D27 2.45099 -0.00000 0.00039 -0.00007 0.00031 2.45130 D28 -0.53939 0.00000 0.00013 0.00019 0.00032 -0.53907 D29 -0.71211 -0.00001 0.00025 -0.00022 0.00004 -0.71208 D30 2.58069 -0.00000 -0.00001 0.00005 0.00004 2.58074 D31 0.08753 0.00000 -0.00001 0.00007 0.00006 0.08759 D32 -3.10154 0.00000 -0.00004 0.00004 -0.00000 -3.10154 D33 -3.03476 0.00000 0.00004 0.00004 0.00008 -3.03468 D34 0.05935 0.00000 0.00001 0.00001 0.00002 0.05937 D35 -0.02710 0.00001 0.00003 0.00009 0.00012 -0.02699 D36 3.09990 0.00001 0.00002 0.00010 0.00012 3.10002 D37 -3.12028 0.00001 0.00005 0.00012 0.00016 -3.12011 D38 0.00672 0.00001 0.00004 0.00013 0.00017 0.00689 D39 0.04809 -0.00001 -0.00062 0.00033 -0.00029 0.04780 D40 -3.08168 0.00000 -0.00062 0.00045 -0.00017 -3.08185 D41 3.03916 -0.00001 -0.00035 0.00007 -0.00028 3.03887 D42 -0.09061 -0.00000 -0.00036 0.00019 -0.00017 -0.09078 D43 -0.83073 -0.00001 -0.00364 0.00005 -0.00359 -0.83432 D44 1.25069 -0.00001 -0.00341 -0.00017 -0.00358 1.24711 D45 -2.94872 -0.00001 -0.00318 -0.00017 -0.00335 -2.95207 D46 2.32299 0.00000 -0.00365 0.00017 -0.00348 2.31951 D47 -1.87878 0.00000 -0.00341 -0.00005 -0.00346 -1.88224 D48 0.20500 0.00000 -0.00318 -0.00005 -0.00323 0.20177 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.006559 0.001800 NO RMS Displacement 0.001122 0.001200 YES Predicted change in Energy=-9.770879D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001075 -0.004660 -0.001324 2 6 0 -0.002896 -0.004257 1.477167 3 6 0 1.211553 0.000716 2.137415 4 6 0 2.409443 0.001120 1.395051 5 6 0 2.449451 -0.087528 -0.010605 6 6 0 1.287325 -0.075219 -0.708537 7 1 0 1.265559 -0.102699 -1.789610 8 1 0 3.405843 -0.119235 -0.513201 9 1 0 3.341383 0.091491 1.933797 10 7 0 1.269291 0.031618 3.536251 11 6 0 2.179311 -0.690065 4.284041 12 8 0 3.038283 -1.376403 3.752732 13 6 0 2.010239 -0.570066 5.775810 14 1 0 1.899930 0.472743 6.077540 15 1 0 1.111085 -1.107660 6.086983 16 1 0 2.874425 -1.007509 6.268578 17 1 0 0.528788 0.506142 4.032028 18 6 0 -1.303679 -0.032662 2.195588 19 1 0 -2.128858 -0.267102 1.526908 20 1 0 -1.271771 -0.768714 3.003094 21 1 0 -1.514954 0.939047 2.656311 22 1 0 -0.697494 -0.752871 -0.383060 23 35 0 -0.838177 1.724453 -0.626998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478497 0.000000 3 C 2.457538 1.382330 0.000000 4 C 2.783906 2.413742 1.409271 0.000000 5 C 2.449796 2.869566 2.480760 1.409017 0.000000 6 C 1.469547 2.539096 2.847973 2.385384 1.355654 7 H 2.192372 3.505781 3.928758 3.385457 2.136982 8 H 3.444936 3.948960 3.443118 2.156090 1.080876 9 H 3.861554 3.376667 2.141466 1.080244 2.146693 10 N 3.758208 2.420655 1.400368 2.426029 3.739941 11 C 4.855806 3.620898 2.453923 2.979423 4.345114 12 O 5.019885 4.038532 2.800473 2.802083 4.021271 13 C 6.142614 4.780291 3.768502 4.435839 5.823087 14 H 6.386404 5.001170 4.027562 4.733681 6.138517 15 H 6.286192 4.869173 4.103374 4.992930 6.325541 16 H 6.969471 5.678301 4.565979 4.998480 6.360433 17 H 4.099674 2.659043 2.076339 3.278042 4.514895 18 C 2.555307 1.486262 2.516126 3.798589 4.353882 19 H 2.634575 2.142727 3.406287 4.548133 4.832920 20 H 3.351186 2.126709 2.740131 4.090206 4.836723 21 H 3.201867 2.136943 2.929772 4.227456 4.887004 22 H 1.092493 2.122107 3.250407 3.658311 3.238004 23 Br 2.021297 2.848446 3.848979 4.195902 3.804171 6 7 8 9 10 6 C 0.000000 7 H 1.081642 0.000000 8 H 2.127959 2.492049 0.000000 9 H 3.350951 4.267379 2.456901 0.000000 10 N 4.246170 5.327556 4.581012 2.620116 0.000000 11 C 5.108768 6.170023 4.984352 2.735853 1.381360 12 O 4.966070 5.956713 4.462483 2.356928 2.271282 13 C 6.543258 7.616335 6.457756 4.119547 2.434472 14 H 6.835670 7.913635 6.786463 4.403833 2.655268 15 H 6.875761 7.941947 7.057289 4.864272 2.798074 16 H 7.215829 8.266893 6.860318 4.496240 3.334944 17 H 4.835940 5.899575 5.415501 3.533440 1.009610 18 C 3.892179 4.742119 5.433657 4.654090 2.902013 19 H 4.087095 4.748514 5.900578 5.497062 3.959054 20 H 4.561372 5.463665 5.887803 4.812956 2.716944 21 H 4.494854 5.346280 5.948110 4.982408 3.057735 22 H 2.122417 2.500936 4.154011 4.732157 4.454735 23 Br 2.786257 3.019247 4.628589 5.166523 4.963844 11 12 13 14 15 11 C 0.000000 12 O 1.221140 0.000000 13 C 1.506107 2.408298 0.000000 14 H 2.155647 3.181183 1.091174 0.000000 15 H 2.136841 3.038922 1.092847 1.766364 0.000000 16 H 2.126579 2.548022 1.086736 1.782494 1.775494 17 H 2.053935 3.149531 2.528576 2.462776 2.676988 18 C 4.114005 4.804474 4.908039 5.058467 4.704217 19 H 5.132349 5.734474 5.939452 6.122643 5.656682 20 H 3.681981 4.416764 4.301047 4.588368 3.911937 21 H 4.353288 5.224502 4.943246 4.856303 4.780648 22 H 5.482864 5.607994 6.730298 7.070226 6.727428 23 Br 6.249275 6.619991 7.373889 7.349479 7.543078 16 17 18 19 20 16 H 0.000000 17 H 3.577053 0.000000 18 C 5.915752 2.649671 0.000000 19 H 6.932856 3.733178 1.087666 0.000000 20 H 5.283119 2.434332 1.093095 1.779140 0.000000 21 H 6.008678 2.501377 1.095956 1.762733 1.759501 22 H 7.554319 4.752040 2.745103 2.435724 3.434543 23 Br 8.294335 5.005936 3.357252 3.204912 4.425094 21 22 23 21 H 0.000000 22 H 3.573319 0.000000 23 Br 3.443111 2.493277 0.000000 Stoichiometry C9H11BrNO(1+) Framework group C1[X(C9H11BrNO)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.332824 0.304352 0.790492 2 6 0 0.118370 -0.497297 0.528930 3 6 0 -0.979392 0.134663 -0.024587 4 6 0 -0.917131 1.511452 -0.318900 5 6 0 0.191185 2.321765 -0.002104 6 6 0 1.301805 1.749136 0.523649 7 1 0 2.191961 2.320940 0.748620 8 1 0 0.155979 3.379097 -0.223694 9 1 0 -1.756789 1.960807 -0.828784 10 7 0 -2.146305 -0.580134 -0.321925 11 6 0 -3.421293 -0.090094 -0.115955 12 8 0 -3.608638 1.041556 0.302914 13 6 0 -4.530789 -1.058681 -0.430938 14 1 0 -4.377446 -1.531616 -1.402267 15 1 0 -4.555964 -1.845839 0.326731 16 1 0 -5.479277 -0.528286 -0.424217 17 1 0 -2.055293 -1.551358 -0.582219 18 6 0 0.113507 -1.939084 0.889763 19 1 0 0.962668 -2.200878 1.516984 20 1 0 -0.813265 -2.193730 1.410442 21 1 0 0.158348 -2.565125 -0.008670 22 1 0 1.714955 0.099234 1.793210 23 35 0 2.814081 -0.406630 -0.386802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5570638 0.3406844 0.2968711 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 442 symmetry adapted cartesian basis functions of A symmetry. There are 416 symmetry adapted basis functions of A symmetry. 416 basis functions, 650 primitive gaussians, 442 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 962.6004757662 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 23. 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 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 416 RedAO= T EigKep= 1.73D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 7.57D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385032/Gau-99732.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000060 0.000003 -0.000015 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= 10932843. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1573 789. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 629. Iteration 1 A^-1*A deviation from orthogonality is 6.23D-15 for 1306 1221. Error on total polarization charges = 0.01393 SCF Done: E(RB3LYP) = -3053.64719881 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0016 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 -0.000017126 0.000039185 0.000013020 2 6 0.000020409 -0.000006031 -0.000005392 3 6 -0.000021438 -0.000015503 0.000009987 4 6 0.000024151 0.000012504 -0.000035190 5 6 -0.000004592 0.000013504 0.000034923 6 6 -0.000001541 0.000009193 -0.000010548 7 1 -0.000000496 0.000015368 -0.000000044 8 1 -0.000000176 0.000027688 -0.000007764 9 1 -0.000006497 0.000023308 0.000008895 10 7 -0.000013435 0.000018997 -0.000019246 11 6 0.000009543 -0.000023369 -0.000000547 12 8 0.000007242 0.000015204 -0.000005409 13 6 0.000029649 0.000001242 0.000011455 14 1 -0.000004056 -0.000007347 0.000003071 15 1 0.000001706 -0.000014829 -0.000007002 16 1 -0.000002033 0.000002891 0.000002639 17 1 -0.000003211 -0.000014395 0.000001818 18 6 -0.000016962 -0.000033280 0.000007595 19 1 0.000004483 -0.000017816 -0.000001110 20 1 0.000006292 -0.000008704 -0.000002319 21 1 -0.000002984 -0.000012866 0.000002256 22 1 0.000003070 -0.000011312 -0.000000519 23 35 -0.000011997 -0.000013633 -0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039185 RMS 0.000014563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026323 RMS 0.000006098 Search for a local minimum. Step number 15 out of a maximum of 120 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 10 11 12 13 14 15 DE= 9.53D-08 DEPred=-9.77D-08 R=-9.76D-01 Trust test=-9.76D-01 RLast= 8.75D-03 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 0 -1 0 0 0 0 1 -1 1 1 0 Eigenvalues --- 0.00043 0.00546 0.00865 0.01281 0.01359 Eigenvalues --- 0.01726 0.01844 0.01875 0.01954 0.02020 Eigenvalues --- 0.02139 0.02162 0.02406 0.04091 0.04353 Eigenvalues --- 0.07085 0.07211 0.07381 0.07457 0.07571 Eigenvalues --- 0.12018 0.13225 0.13646 0.15859 0.15922 Eigenvalues --- 0.15989 0.16000 0.16005 0.16026 0.16052 Eigenvalues --- 0.16474 0.16974 0.17295 0.22075 0.22306 Eigenvalues --- 0.23047 0.24510 0.24974 0.25176 0.26359 Eigenvalues --- 0.30740 0.31532 0.32079 0.32890 0.33409 Eigenvalues --- 0.33919 0.33982 0.34181 0.34705 0.34801 Eigenvalues --- 0.35343 0.35449 0.35789 0.36018 0.37904 Eigenvalues --- 0.41889 0.43561 0.46242 0.46453 0.46574 Eigenvalues --- 0.51321 0.53678 0.92514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-5.84381184D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.68851 -0.60385 -0.06782 -0.01684 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00041661 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79395 -0.00000 0.00006 -0.00005 0.00001 2.79397 R2 2.77704 0.00001 -0.00011 0.00008 -0.00003 2.77702 R3 2.06451 0.00001 0.00005 -0.00001 0.00004 2.06455 R4 3.81970 -0.00001 -0.00009 -0.00003 -0.00012 3.81958 R5 2.61223 -0.00001 -0.00008 0.00006 -0.00003 2.61220 R6 2.80863 0.00001 -0.00006 0.00006 0.00000 2.80863 R7 2.66314 0.00001 0.00013 -0.00004 0.00008 2.66322 R8 2.64631 -0.00000 -0.00005 0.00001 -0.00004 2.64627 R9 2.66266 -0.00002 -0.00015 0.00005 -0.00010 2.66256 R10 2.04136 0.00000 0.00002 -0.00001 0.00001 2.04137 R11 2.56181 0.00001 0.00012 -0.00006 0.00006 2.56187 R12 2.04256 0.00000 0.00001 0.00000 0.00001 2.04257 R13 2.04401 0.00000 0.00000 -0.00000 -0.00000 2.04401 R14 2.61039 0.00003 0.00016 -0.00004 0.00012 2.61051 R15 1.90789 -0.00000 -0.00001 0.00000 -0.00001 1.90788 R16 2.30762 -0.00000 -0.00010 0.00005 -0.00005 2.30757 R17 2.84613 0.00002 0.00015 -0.00006 0.00009 2.84622 R18 2.06202 -0.00000 0.00001 -0.00001 0.00001 2.06203 R19 2.06518 0.00001 0.00002 -0.00001 0.00001 2.06519 R20 2.05363 -0.00001 0.00003 -0.00004 -0.00001 2.05362 R21 2.05539 -0.00000 0.00001 -0.00001 -0.00000 2.05539 R22 2.06565 -0.00001 0.00001 -0.00003 -0.00002 2.06563 R23 2.07106 0.00000 0.00000 0.00001 0.00001 2.07107 A1 2.07557 -0.00001 -0.00002 -0.00000 -0.00002 2.07555 A2 1.92611 -0.00000 -0.00020 0.00003 -0.00017 1.92594 A3 1.88409 0.00002 0.00027 0.00001 0.00028 1.88437 A4 1.93760 0.00000 -0.00003 -0.00007 -0.00010 1.93750 A5 1.82919 -0.00001 0.00002 0.00003 0.00005 1.82924 A6 1.78464 -0.00000 -0.00001 0.00001 -0.00000 1.78463 A7 2.06607 0.00001 0.00002 0.00000 0.00002 2.06609 A8 2.07798 -0.00000 -0.00003 -0.00001 -0.00003 2.07795 A9 2.13898 -0.00000 0.00001 0.00000 0.00001 2.13899 A10 2.08883 0.00000 -0.00000 -0.00001 -0.00001 2.08882 A11 2.10995 0.00000 0.00002 0.00001 0.00003 2.10998 A12 2.08420 -0.00000 -0.00002 -0.00000 -0.00002 2.08417 A13 2.15272 -0.00001 -0.00002 -0.00000 -0.00002 2.15270 A14 2.06079 -0.00001 -0.00010 0.00002 -0.00009 2.06071 A15 2.06952 0.00001 0.00012 -0.00001 0.00011 2.06963 A16 2.08138 0.00001 0.00001 0.00001 0.00002 2.08141 A17 2.08386 0.00000 0.00013 -0.00006 0.00008 2.08394 A18 2.11693 -0.00001 -0.00014 0.00004 -0.00010 2.11683 A19 2.09786 0.00000 0.00002 -0.00001 0.00000 2.09786 A20 2.05398 0.00000 0.00013 -0.00007 0.00006 2.05404 A21 2.13126 -0.00000 -0.00015 0.00009 -0.00006 2.13120 A22 2.16082 0.00000 0.00003 0.00000 0.00003 2.16085 A23 2.06083 0.00000 0.00002 -0.00001 0.00001 2.06083 A24 2.05207 -0.00000 -0.00005 -0.00000 -0.00005 2.05202 A25 2.11941 -0.00000 -0.00003 0.00001 -0.00002 2.11939 A26 2.00491 0.00000 -0.00008 0.00003 -0.00005 2.00487 A27 2.15879 0.00000 0.00011 -0.00004 0.00006 2.15886 A28 1.94054 0.00000 -0.00013 0.00003 -0.00010 1.94044 A29 1.91261 -0.00001 0.00000 -0.00001 -0.00001 1.91260 A30 1.90475 0.00002 0.00003 0.00007 0.00010 1.90485 A31 1.88410 0.00000 0.00014 -0.00012 0.00002 1.88413 A32 1.91739 -0.00000 -0.00005 0.00003 -0.00002 1.91736 A33 1.90408 -0.00000 0.00001 -0.00000 0.00001 1.90409 A34 1.95082 -0.00000 0.00004 -0.00004 0.00000 1.95082 A35 1.92240 0.00000 0.00007 -0.00000 0.00007 1.92247 A36 1.93369 -0.00001 -0.00001 -0.00007 -0.00008 1.93361 A37 1.90834 0.00000 -0.00006 0.00008 0.00002 1.90836 A38 1.87895 0.00000 0.00001 -0.00001 -0.00000 1.87895 A39 1.86722 0.00000 -0.00006 0.00005 -0.00001 1.86721 D1 0.05867 0.00000 -0.00028 0.00005 -0.00022 0.05845 D2 -3.06484 0.00000 -0.00029 0.00006 -0.00023 -3.06507 D3 2.32664 -0.00000 -0.00054 -0.00002 -0.00057 2.32607 D4 -0.79688 -0.00001 -0.00056 -0.00001 -0.00057 -0.79745 D5 -2.01947 -0.00000 -0.00051 0.00001 -0.00051 -2.01998 D6 1.14019 -0.00000 -0.00053 0.00002 -0.00051 1.13969 D7 -0.04371 -0.00001 0.00005 -0.00005 0.00000 -0.04371 D8 3.11184 -0.00001 0.00005 -0.00003 0.00001 3.11185 D9 -2.30646 0.00000 0.00040 -0.00002 0.00038 -2.30608 D10 0.84908 0.00000 0.00039 -0.00000 0.00039 0.84948 D11 2.06253 0.00001 0.00041 -0.00002 0.00040 2.06293 D12 -1.06511 0.00001 0.00041 0.00000 0.00041 -1.06469 D13 -0.00335 0.00000 0.00038 -0.00001 0.00037 -0.00299 D14 3.11639 0.00000 0.00016 -0.00003 0.00014 3.11653 D15 3.11949 0.00000 0.00039 -0.00002 0.00037 3.11986 D16 -0.04394 0.00000 0.00018 -0.00004 0.00014 -0.04381 D17 0.21551 -0.00000 0.00027 0.00010 0.00036 0.21587 D18 2.34064 0.00001 0.00027 0.00017 0.00044 2.34108 D19 -1.88007 0.00000 0.00023 0.00019 0.00042 -1.87965 D20 -2.90722 -0.00000 0.00025 0.00011 0.00036 -2.90686 D21 -0.78208 0.00000 0.00026 0.00018 0.00044 -0.78164 D22 1.28039 0.00000 0.00022 0.00020 0.00042 1.28081 D23 -0.07159 -0.00001 -0.00028 -0.00003 -0.00031 -0.07190 D24 3.05077 -0.00000 -0.00028 -0.00005 -0.00033 3.05044 D25 3.09152 -0.00000 -0.00007 -0.00001 -0.00008 3.09144 D26 -0.06930 -0.00000 -0.00007 -0.00003 -0.00010 -0.06941 D27 2.45130 0.00000 0.00038 -0.00001 0.00037 2.45168 D28 -0.53907 0.00000 0.00041 0.00010 0.00051 -0.53856 D29 -0.71208 -0.00000 0.00017 -0.00003 0.00015 -0.71193 D30 2.58074 0.00000 0.00020 0.00008 0.00028 2.58102 D31 0.08759 0.00000 0.00005 0.00003 0.00008 0.08767 D32 -3.10154 0.00000 0.00000 0.00002 0.00002 -3.10152 D33 -3.03468 0.00000 0.00005 0.00005 0.00010 -3.03458 D34 0.05937 0.00000 0.00001 0.00004 0.00005 0.05942 D35 -0.02699 0.00000 0.00006 0.00001 0.00007 -0.02692 D36 3.10002 0.00000 0.00007 -0.00001 0.00006 3.10007 D37 -3.12011 0.00000 0.00010 0.00002 0.00012 -3.11999 D38 0.00689 0.00000 0.00011 0.00000 0.00011 0.00700 D39 0.04780 0.00000 -0.00023 0.00021 -0.00003 0.04777 D40 -3.08185 -0.00000 -0.00009 0.00003 -0.00006 -3.08192 D41 3.03887 -0.00000 -0.00025 0.00010 -0.00016 3.03872 D42 -0.09078 -0.00000 -0.00011 -0.00008 -0.00019 -0.09097 D43 -0.83432 0.00000 -0.00122 0.00017 -0.00105 -0.83538 D44 1.24711 -0.00000 -0.00113 0.00004 -0.00109 1.24601 D45 -2.95207 -0.00000 -0.00109 0.00007 -0.00102 -2.95309 D46 2.31951 0.00000 -0.00107 -0.00002 -0.00109 2.31842 D47 -1.88224 -0.00000 -0.00098 -0.00015 -0.00113 -1.88337 D48 0.20177 -0.00000 -0.00094 -0.00012 -0.00106 0.20071 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001725 0.001800 YES RMS Displacement 0.000417 0.001200 YES Predicted change in Energy=-2.920917D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4785 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4695 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0925 -DE/DX = 0.0 ! ! R4 R(1,23) 2.0213 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3823 -DE/DX = 0.0 ! ! R6 R(2,18) 1.4863 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4093 -DE/DX = 0.0 ! ! R8 R(3,10) 1.4004 -DE/DX = 0.0 ! ! R9 R(4,5) 1.409 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0802 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3557 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0809 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0816 -DE/DX = 0.0 ! ! R14 R(10,11) 1.3814 -DE/DX = 0.0 ! ! R15 R(10,17) 1.0096 -DE/DX = 0.0 ! ! R16 R(11,12) 1.2211 -DE/DX = 0.0 ! ! R17 R(11,13) 1.5061 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0912 -DE/DX = 0.0 ! ! R19 R(13,15) 1.0928 -DE/DX = 0.0 ! ! R20 R(13,16) 1.0867 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0877 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0931 -DE/DX = 0.0 ! ! R23 R(18,21) 1.096 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.9213 -DE/DX = 0.0 ! ! A2 A(2,1,22) 110.358 -DE/DX = 0.0 ! ! A3 A(2,1,23) 107.9503 -DE/DX = 0.0 ! ! A4 A(6,1,22) 111.0162 -DE/DX = 0.0 ! ! A5 A(6,1,23) 104.8047 -DE/DX = 0.0 ! ! A6 A(22,1,23) 102.2522 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.3772 -DE/DX = 0.0 ! ! A8 A(1,2,18) 119.0595 -DE/DX = 0.0 ! ! A9 A(3,2,18) 122.5548 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.6811 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.8915 -DE/DX = 0.0 ! ! A12 A(4,3,10) 119.4157 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.3418 -DE/DX = 0.0 ! ! A14 A(3,4,9) 118.0746 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.5747 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.2545 -DE/DX = 0.0 ! ! A17 A(4,5,8) 119.3965 -DE/DX = 0.0 ! ! A18 A(6,5,8) 121.2914 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.1984 -DE/DX = 0.0 ! ! A20 A(1,6,7) 117.6842 -DE/DX = 0.0 ! ! A21 A(5,6,7) 122.1123 -DE/DX = 0.0 ! ! A22 A(3,10,11) 123.8061 -DE/DX = 0.0 ! ! A23 A(3,10,17) 118.0766 -DE/DX = 0.0 ! ! A24 A(11,10,17) 117.5751 -DE/DX = 0.0 ! ! A25 A(10,11,12) 121.4333 -DE/DX = 0.0 ! ! A26 A(10,11,13) 114.8731 -DE/DX = 0.0 ! ! A27 A(12,11,13) 123.6898 -DE/DX = 0.0 ! ! A28 A(11,13,14) 111.1849 -DE/DX = 0.0 ! ! A29 A(11,13,15) 109.5843 -DE/DX = 0.0 ! ! A30 A(11,13,16) 109.1342 -DE/DX = 0.0 ! ! A31 A(14,13,15) 107.9512 -DE/DX = 0.0 ! ! A32 A(14,13,16) 109.8582 -DE/DX = 0.0 ! ! A33 A(15,13,16) 109.0959 -DE/DX = 0.0 ! ! A34 A(2,18,19) 111.7736 -DE/DX = 0.0 ! ! A35 A(2,18,20) 110.1455 -DE/DX = 0.0 ! ! A36 A(2,18,21) 110.7921 -DE/DX = 0.0 ! ! A37 A(19,18,20) 109.3397 -DE/DX = 0.0 ! ! A38 A(19,18,21) 107.6559 -DE/DX = 0.0 ! ! A39 A(20,18,21) 106.9838 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 3.3618 -DE/DX = 0.0 ! ! D2 D(6,1,2,18) -175.6026 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 133.3065 -DE/DX = 0.0 ! ! D4 D(22,1,2,18) -45.6579 -DE/DX = 0.0 ! ! D5 D(23,1,2,3) -115.7073 -DE/DX = 0.0 ! ! D6 D(23,1,2,18) 65.3284 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -2.5043 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 178.2952 -DE/DX = 0.0 ! ! D9 D(22,1,6,5) -132.1506 -DE/DX = 0.0 ! ! D10 D(22,1,6,7) 48.6489 -DE/DX = 0.0 ! ! D11 D(23,1,6,5) 118.1744 -DE/DX = 0.0 ! ! D12 D(23,1,6,7) -61.0261 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.1922 -DE/DX = 0.0 ! ! D14 D(1,2,3,10) 178.5562 -DE/DX = 0.0 ! ! D15 D(18,2,3,4) 178.7339 -DE/DX = 0.0 ! ! D16 D(18,2,3,10) -2.5178 -DE/DX = 0.0 ! ! D17 D(1,2,18,19) 12.3477 -DE/DX = 0.0 ! ! D18 D(1,2,18,20) 134.109 -DE/DX = 0.0 ! ! D19 D(1,2,18,21) -107.7199 -DE/DX = 0.0 ! ! D20 D(3,2,18,19) -166.5713 -DE/DX = 0.0 ! ! D21 D(3,2,18,20) -44.81 -DE/DX = 0.0 ! ! D22 D(3,2,18,21) 73.3611 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -4.1021 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) 174.7961 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 177.131 -DE/DX = 0.0 ! ! D26 D(10,3,4,9) -3.9709 -DE/DX = 0.0 ! ! D27 D(2,3,10,11) 140.4494 -DE/DX = 0.0 ! ! D28 D(2,3,10,17) -30.8863 -DE/DX = 0.0 ! ! D29 D(4,3,10,11) -40.799 -DE/DX = 0.0 ! ! D30 D(4,3,10,17) 147.8653 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 5.0184 -DE/DX = 0.0 ! ! D32 D(3,4,5,8) -177.7052 -DE/DX = 0.0 ! ! D33 D(9,4,5,6) -173.8746 -DE/DX = 0.0 ! ! D34 D(9,4,5,8) 3.4019 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -1.5462 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) 177.6179 -DE/DX = 0.0 ! ! D37 D(8,5,6,1) -178.7694 -DE/DX = 0.0 ! ! D38 D(8,5,6,7) 0.3947 -DE/DX = 0.0 ! ! D39 D(3,10,11,12) 2.7387 -DE/DX = 0.0 ! ! D40 D(3,10,11,13) -176.5772 -DE/DX = 0.0 ! ! D41 D(17,10,11,12) 174.1147 -DE/DX = 0.0 ! ! D42 D(17,10,11,13) -5.2013 -DE/DX = 0.0 ! ! D43 D(10,11,13,14) -47.8032 -DE/DX = 0.0 ! ! D44 D(10,11,13,15) 71.4539 -DE/DX = 0.0 ! ! D45 D(10,11,13,16) -169.1411 -DE/DX = 0.0 ! ! D46 D(12,11,13,14) 132.8983 -DE/DX = 0.0 ! ! D47 D(12,11,13,15) -107.8446 -DE/DX = 0.0 ! ! D48 D(12,11,13,16) 11.5604 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001075 -0.004660 -0.001324 2 6 0 -0.002896 -0.004257 1.477167 3 6 0 1.211553 0.000716 2.137415 4 6 0 2.409443 0.001120 1.395051 5 6 0 2.449451 -0.087528 -0.010605 6 6 0 1.287325 -0.075219 -0.708537 7 1 0 1.265559 -0.102699 -1.789610 8 1 0 3.405843 -0.119235 -0.513201 9 1 0 3.341383 0.091491 1.933797 10 7 0 1.269291 0.031618 3.536251 11 6 0 2.179311 -0.690065 4.284041 12 8 0 3.038283 -1.376403 3.752732 13 6 0 2.010239 -0.570066 5.775810 14 1 0 1.899930 0.472743 6.077540 15 1 0 1.111085 -1.107660 6.086983 16 1 0 2.874425 -1.007509 6.268578 17 1 0 0.528788 0.506142 4.032028 18 6 0 -1.303679 -0.032662 2.195588 19 1 0 -2.128858 -0.267102 1.526908 20 1 0 -1.271771 -0.768714 3.003094 21 1 0 -1.514954 0.939047 2.656311 22 1 0 -0.697494 -0.752871 -0.383060 23 35 0 -0.838177 1.724453 -0.626998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478497 0.000000 3 C 2.457538 1.382330 0.000000 4 C 2.783906 2.413742 1.409271 0.000000 5 C 2.449796 2.869566 2.480760 1.409017 0.000000 6 C 1.469547 2.539096 2.847973 2.385384 1.355654 7 H 2.192372 3.505781 3.928758 3.385457 2.136982 8 H 3.444936 3.948960 3.443118 2.156090 1.080876 9 H 3.861554 3.376667 2.141466 1.080244 2.146693 10 N 3.758208 2.420655 1.400368 2.426029 3.739941 11 C 4.855806 3.620898 2.453923 2.979423 4.345114 12 O 5.019885 4.038532 2.800473 2.802083 4.021271 13 C 6.142614 4.780291 3.768502 4.435839 5.823087 14 H 6.386404 5.001170 4.027562 4.733681 6.138517 15 H 6.286192 4.869173 4.103374 4.992930 6.325541 16 H 6.969471 5.678301 4.565979 4.998480 6.360433 17 H 4.099674 2.659043 2.076339 3.278042 4.514895 18 C 2.555307 1.486262 2.516126 3.798589 4.353882 19 H 2.634575 2.142727 3.406287 4.548133 4.832920 20 H 3.351186 2.126709 2.740131 4.090206 4.836723 21 H 3.201867 2.136943 2.929772 4.227456 4.887004 22 H 1.092493 2.122107 3.250407 3.658311 3.238004 23 Br 2.021297 2.848446 3.848979 4.195902 3.804171 6 7 8 9 10 6 C 0.000000 7 H 1.081642 0.000000 8 H 2.127959 2.492049 0.000000 9 H 3.350951 4.267379 2.456901 0.000000 10 N 4.246170 5.327556 4.581012 2.620116 0.000000 11 C 5.108768 6.170023 4.984352 2.735853 1.381360 12 O 4.966070 5.956713 4.462483 2.356928 2.271282 13 C 6.543258 7.616335 6.457756 4.119547 2.434472 14 H 6.835670 7.913635 6.786463 4.403833 2.655268 15 H 6.875761 7.941947 7.057289 4.864272 2.798074 16 H 7.215829 8.266893 6.860318 4.496240 3.334944 17 H 4.835940 5.899575 5.415501 3.533440 1.009610 18 C 3.892179 4.742119 5.433657 4.654090 2.902013 19 H 4.087095 4.748514 5.900578 5.497062 3.959054 20 H 4.561372 5.463665 5.887803 4.812956 2.716944 21 H 4.494854 5.346280 5.948110 4.982408 3.057735 22 H 2.122417 2.500936 4.154011 4.732157 4.454735 23 Br 2.786257 3.019247 4.628589 5.166523 4.963844 11 12 13 14 15 11 C 0.000000 12 O 1.221140 0.000000 13 C 1.506107 2.408298 0.000000 14 H 2.155647 3.181183 1.091174 0.000000 15 H 2.136841 3.038922 1.092847 1.766364 0.000000 16 H 2.126579 2.548022 1.086736 1.782494 1.775494 17 H 2.053935 3.149531 2.528576 2.462776 2.676988 18 C 4.114005 4.804474 4.908039 5.058467 4.704217 19 H 5.132349 5.734474 5.939452 6.122643 5.656682 20 H 3.681981 4.416764 4.301047 4.588368 3.911937 21 H 4.353288 5.224502 4.943246 4.856303 4.780648 22 H 5.482864 5.607994 6.730298 7.070226 6.727428 23 Br 6.249275 6.619991 7.373889 7.349479 7.543078 16 17 18 19 20 16 H 0.000000 17 H 3.577053 0.000000 18 C 5.915752 2.649671 0.000000 19 H 6.932856 3.733178 1.087666 0.000000 20 H 5.283119 2.434332 1.093095 1.779140 0.000000 21 H 6.008678 2.501377 1.095956 1.762733 1.759501 22 H 7.554319 4.752040 2.745103 2.435724 3.434543 23 Br 8.294335 5.005936 3.357252 3.204912 4.425094 21 22 23 21 H 0.000000 22 H 3.573319 0.000000 23 Br 3.443111 2.493277 0.000000 Stoichiometry C9H11BrNO(1+) Framework group C1[X(C9H11BrNO)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.332824 0.304352 0.790492 2 6 0 0.118370 -0.497297 0.528930 3 6 0 -0.979392 0.134663 -0.024587 4 6 0 -0.917131 1.511452 -0.318900 5 6 0 0.191185 2.321765 -0.002104 6 6 0 1.301805 1.749136 0.523649 7 1 0 2.191961 2.320940 0.748620 8 1 0 0.155979 3.379097 -0.223694 9 1 0 -1.756789 1.960807 -0.828784 10 7 0 -2.146305 -0.580134 -0.321925 11 6 0 -3.421293 -0.090094 -0.115955 12 8 0 -3.608638 1.041556 0.302914 13 6 0 -4.530789 -1.058681 -0.430938 14 1 0 -4.377446 -1.531616 -1.402267 15 1 0 -4.555964 -1.845839 0.326731 16 1 0 -5.479277 -0.528286 -0.424217 17 1 0 -2.055293 -1.551358 -0.582219 18 6 0 0.113507 -1.939084 0.889763 19 1 0 0.962668 -2.200878 1.516984 20 1 0 -0.813265 -2.193730 1.410442 21 1 0 0.158348 -2.565125 -0.008670 22 1 0 1.714955 0.099234 1.793210 23 35 0 2.814081 -0.406630 -0.386802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5570638 0.3406844 0.2968711 ********************************************************************** 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.85547 -62.50933 -56.32992 -56.32492 -56.32487 Alpha occ. eigenvalues -- -19.12963 -14.38302 -10.31138 -10.28851 -10.27804 Alpha occ. eigenvalues -- -10.27561 -10.27109 -10.25920 -10.23227 -10.20457 Alpha occ. eigenvalues -- -10.18709 -8.72731 -6.56046 -6.54466 -6.54445 Alpha occ. eigenvalues -- -2.67015 -2.66585 -2.66566 -2.65314 -2.65313 Alpha occ. eigenvalues -- -1.08176 -0.98627 -0.92726 -0.85338 -0.83707 Alpha occ. eigenvalues -- -0.78666 -0.75919 -0.73960 -0.68736 -0.65377 Alpha occ. eigenvalues -- -0.62223 -0.58493 -0.54845 -0.53595 -0.51332 Alpha occ. eigenvalues -- -0.50783 -0.48396 -0.47398 -0.46230 -0.45114 Alpha occ. eigenvalues -- -0.44592 -0.43944 -0.42206 -0.41342 -0.40950 Alpha occ. eigenvalues -- -0.40417 -0.38230 -0.34539 -0.32499 -0.31966 Alpha occ. eigenvalues -- -0.29717 -0.28188 Alpha virt. eigenvalues -- -0.18001 -0.06678 -0.05430 -0.01400 -0.00858 Alpha virt. eigenvalues -- 0.00460 0.01242 0.02689 0.03110 0.03544 Alpha virt. eigenvalues -- 0.03792 0.04172 0.05100 0.05195 0.05957 Alpha virt. eigenvalues -- 0.06316 0.06650 0.06802 0.07290 0.07689 Alpha virt. eigenvalues -- 0.08128 0.08721 0.09389 0.10153 0.10289 Alpha virt. eigenvalues -- 0.10586 0.11336 0.12078 0.13371 0.13677 Alpha virt. eigenvalues -- 0.14296 0.14461 0.15160 0.15528 0.15681 Alpha virt. eigenvalues -- 0.16146 0.16458 0.17391 0.17547 0.17939 Alpha virt. eigenvalues -- 0.18443 0.18872 0.19264 0.19741 0.20369 Alpha virt. eigenvalues -- 0.20522 0.20922 0.21720 0.22172 0.22614 Alpha virt. eigenvalues -- 0.23172 0.23938 0.24321 0.24671 0.24997 Alpha virt. eigenvalues -- 0.25099 0.25715 0.26343 0.27122 0.27531 Alpha virt. eigenvalues -- 0.28217 0.28666 0.29523 0.29975 0.30659 Alpha virt. eigenvalues -- 0.31106 0.32079 0.32821 0.33607 0.34403 Alpha virt. eigenvalues -- 0.35024 0.35218 0.36689 0.37197 0.38189 Alpha virt. eigenvalues -- 0.39396 0.41683 0.41922 0.42584 0.43204 Alpha virt. eigenvalues -- 0.43529 0.44764 0.46197 0.46966 0.47046 Alpha virt. eigenvalues -- 0.47964 0.49354 0.50131 0.51081 0.51725 Alpha virt. eigenvalues -- 0.52663 0.53779 0.54294 0.55486 0.56486 Alpha virt. eigenvalues -- 0.56608 0.56817 0.57998 0.58522 0.59570 Alpha virt. eigenvalues -- 0.60134 0.60727 0.62002 0.62194 0.62970 Alpha virt. eigenvalues -- 0.63528 0.64363 0.65179 0.66176 0.66864 Alpha virt. eigenvalues -- 0.67872 0.68084 0.68645 0.69685 0.71207 Alpha virt. eigenvalues -- 0.71621 0.72736 0.73459 0.74219 0.74949 Alpha virt. eigenvalues -- 0.76286 0.77132 0.78028 0.79058 0.79664 Alpha virt. eigenvalues -- 0.80486 0.81066 0.82037 0.82316 0.83317 Alpha virt. eigenvalues -- 0.85626 0.86867 0.88224 0.90919 0.92253 Alpha virt. eigenvalues -- 0.93562 0.94754 0.97393 0.98686 1.00866 Alpha virt. eigenvalues -- 1.01910 1.03987 1.04475 1.06121 1.06891 Alpha virt. eigenvalues -- 1.07910 1.08930 1.09874 1.11356 1.13049 Alpha virt. eigenvalues -- 1.13708 1.15198 1.16262 1.17410 1.18603 Alpha virt. eigenvalues -- 1.21154 1.21477 1.22393 1.24244 1.24364 Alpha virt. eigenvalues -- 1.25727 1.27053 1.27974 1.28218 1.30088 Alpha virt. eigenvalues -- 1.31382 1.32931 1.34862 1.37714 1.39224 Alpha virt. eigenvalues -- 1.41474 1.41787 1.44025 1.45196 1.46728 Alpha virt. eigenvalues -- 1.49750 1.51662 1.52709 1.54211 1.55669 Alpha virt. eigenvalues -- 1.57806 1.58959 1.63839 1.66279 1.66534 Alpha virt. eigenvalues -- 1.69984 1.70976 1.74836 1.75553 1.76699 Alpha virt. eigenvalues -- 1.80333 1.80929 1.83925 1.84018 1.86451 Alpha virt. eigenvalues -- 1.86921 1.88850 1.90123 1.91421 1.92009 Alpha virt. eigenvalues -- 1.93838 1.95231 1.96592 1.98917 1.99762 Alpha virt. eigenvalues -- 2.02254 2.05788 2.06775 2.08706 2.11274 Alpha virt. eigenvalues -- 2.14151 2.15208 2.18824 2.19994 2.21259 Alpha virt. eigenvalues -- 2.23464 2.24787 2.25539 2.25931 2.28404 Alpha virt. eigenvalues -- 2.30036 2.33439 2.35213 2.38320 2.40238 Alpha virt. eigenvalues -- 2.40666 2.45531 2.49249 2.51819 2.54912 Alpha virt. eigenvalues -- 2.59283 2.62562 2.64212 2.65219 2.66283 Alpha virt. eigenvalues -- 2.66785 2.68316 2.72346 2.73563 2.74984 Alpha virt. eigenvalues -- 2.77911 2.80511 2.82541 2.85165 2.86277 Alpha virt. eigenvalues -- 2.88397 2.89489 2.92090 2.95105 2.96888 Alpha virt. eigenvalues -- 2.99370 3.03383 3.06850 3.08730 3.12412 Alpha virt. eigenvalues -- 3.14514 3.14683 3.15030 3.17117 3.20426 Alpha virt. eigenvalues -- 3.21573 3.21996 3.23393 3.25634 3.28463 Alpha virt. eigenvalues -- 3.30840 3.31565 3.33877 3.35618 3.36931 Alpha virt. eigenvalues -- 3.37615 3.39922 3.40748 3.41854 3.44390 Alpha virt. eigenvalues -- 3.45360 3.46817 3.48854 3.49955 3.50919 Alpha virt. eigenvalues -- 3.51780 3.52028 3.54837 3.54922 3.56091 Alpha virt. eigenvalues -- 3.58866 3.59392 3.60532 3.63822 3.65982 Alpha virt. eigenvalues -- 3.68783 3.68788 3.71812 3.73968 3.75085 Alpha virt. eigenvalues -- 3.77025 3.79550 3.82589 3.84352 3.88083 Alpha virt. eigenvalues -- 3.89573 3.93389 3.95184 3.96480 4.03766 Alpha virt. eigenvalues -- 4.13319 4.18862 4.20347 4.20971 4.26294 Alpha virt. eigenvalues -- 4.28721 4.30214 4.35910 4.48822 4.53170 Alpha virt. eigenvalues -- 4.64754 4.79532 4.99173 5.02547 5.06344 Alpha virt. eigenvalues -- 5.09031 5.12657 5.13453 5.30954 5.39964 Alpha virt. eigenvalues -- 5.42634 5.62783 6.06089 6.20531 6.22881 Alpha virt. eigenvalues -- 6.29280 6.31655 6.36563 6.82388 6.86680 Alpha virt. eigenvalues -- 6.88297 7.04963 7.21965 7.26865 7.55740 Alpha virt. eigenvalues -- 7.59724 7.73550 23.61209 23.84527 23.87109 Alpha virt. eigenvalues -- 23.96590 23.98431 24.01648 24.07162 24.11885 Alpha virt. eigenvalues -- 24.19525 35.68929 48.08012 50.01066 289.75992 Alpha virt. eigenvalues -- 289.79848 289.965731020.91894 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.566684 0.995571 -1.273415 -0.403846 -0.341562 0.172491 2 C 0.995571 7.994695 -0.475213 -1.765472 0.005713 -0.484240 3 C -1.273415 -0.475213 8.124886 0.382365 -0.602095 0.163079 4 C -0.403846 -1.765472 0.382365 6.707294 0.260693 0.227094 5 C -0.341562 0.005713 -0.602095 0.260693 5.933733 0.277557 6 C 0.172491 -0.484240 0.163079 0.227094 0.277557 5.557716 7 H -0.021514 0.000840 -0.004273 0.009583 -0.024599 0.395667 8 H 0.001365 0.006252 0.013414 -0.042245 0.411376 -0.036756 9 H 0.003192 -0.011365 -0.103837 0.451778 0.005311 0.011930 10 N -0.004483 -0.230443 0.118341 0.103986 0.020078 -0.002643 11 C -0.000794 -0.124543 -0.008566 0.097374 -0.038265 0.038121 12 O 0.000970 -0.040542 -0.110858 0.091325 -0.008767 0.006752 13 C 0.012360 -0.029148 -0.124861 0.051646 -0.007766 0.007769 14 H -0.000288 -0.001158 0.008210 0.000957 -0.000227 -0.000117 15 H 0.000855 0.009825 -0.009837 -0.004818 -0.000684 0.000059 16 H 0.000040 0.000073 -0.001890 0.001417 0.000113 0.000028 17 H -0.003730 0.002809 -0.049657 0.018935 -0.001141 0.003058 18 C -0.034420 -0.168415 -0.409726 -0.202580 0.132374 -0.206288 19 H -0.038962 -0.095031 0.066051 0.012294 0.000886 0.008349 20 H 0.023544 0.013463 -0.074883 -0.008159 0.001138 -0.004087 21 H 0.027037 0.059796 -0.068954 -0.016341 -0.001551 0.001431 22 H 0.384120 -0.014542 -0.010577 0.003572 0.010906 -0.041248 23 Br 0.156634 -0.060540 0.079891 -0.004426 0.051275 0.000104 7 8 9 10 11 12 1 C -0.021514 0.001365 0.003192 -0.004483 -0.000794 0.000970 2 C 0.000840 0.006252 -0.011365 -0.230443 -0.124543 -0.040542 3 C -0.004273 0.013414 -0.103837 0.118341 -0.008566 -0.110858 4 C 0.009583 -0.042245 0.451778 0.103986 0.097374 0.091325 5 C -0.024599 0.411376 0.005311 0.020078 -0.038265 -0.008767 6 C 0.395667 -0.036756 0.011930 -0.002643 0.038121 0.006752 7 H 0.476133 -0.004641 -0.000183 0.000105 -0.000223 0.000016 8 H -0.004641 0.505079 -0.004338 -0.000270 0.000374 -0.000105 9 H -0.000183 -0.004338 0.473629 -0.000162 0.000767 -0.008303 10 N 0.000105 -0.000270 -0.000162 6.716207 0.387646 -0.073277 11 C -0.000223 0.000374 0.000767 0.387646 4.881380 0.374448 12 O 0.000016 -0.000105 -0.008303 -0.073277 0.374448 8.276952 13 C 0.000000 -0.000038 -0.001694 -0.072385 0.002639 0.023954 14 H -0.000000 0.000000 -0.000035 0.006165 -0.021941 0.001244 15 H 0.000000 -0.000000 0.000021 0.000071 -0.022986 -0.000597 16 H -0.000000 0.000000 0.000001 0.004802 -0.080254 0.002866 17 H -0.000003 0.000015 -0.000172 0.374430 -0.015605 0.005793 18 C 0.001246 -0.000019 0.000403 0.004897 -0.031821 -0.006326 19 H -0.000032 -0.000000 0.000009 0.000274 0.000319 0.000025 20 H 0.000006 0.000002 -0.000023 0.015262 -0.001529 -0.000483 21 H 0.000006 -0.000003 0.000020 -0.001538 0.002034 0.000012 22 H -0.003821 -0.000237 0.000020 -0.000261 0.000199 0.000027 23 Br -0.004473 -0.000714 -0.000353 0.000324 -0.001754 -0.000203 13 14 15 16 17 18 1 C 0.012360 -0.000288 0.000855 0.000040 -0.003730 -0.034420 2 C -0.029148 -0.001158 0.009825 0.000073 0.002809 -0.168415 3 C -0.124861 0.008210 -0.009837 -0.001890 -0.049657 -0.409726 4 C 0.051646 0.000957 -0.004818 0.001417 0.018935 -0.202580 5 C -0.007766 -0.000227 -0.000684 0.000113 -0.001141 0.132374 6 C 0.007769 -0.000117 0.000059 0.000028 0.003058 -0.206288 7 H 0.000000 -0.000000 0.000000 -0.000000 -0.000003 0.001246 8 H -0.000038 0.000000 -0.000000 0.000000 0.000015 -0.000019 9 H -0.001694 -0.000035 0.000021 0.000001 -0.000172 0.000403 10 N -0.072385 0.006165 0.000071 0.004802 0.374430 0.004897 11 C 0.002639 -0.021941 -0.022986 -0.080254 -0.015605 -0.031821 12 O 0.023954 0.001244 -0.000597 0.002866 0.005793 -0.006326 13 C 5.518647 0.380605 0.396697 0.456031 0.013784 -0.022668 14 H 0.380605 0.507507 -0.025173 -0.021976 0.001809 -0.000419 15 H 0.396697 -0.025173 0.506332 -0.020742 -0.000085 -0.001846 16 H 0.456031 -0.021976 -0.020742 0.502299 -0.000269 -0.000087 17 H 0.013784 0.001809 -0.000085 -0.000269 0.366596 -0.011457 18 C -0.022668 -0.000419 -0.001846 -0.000087 -0.011457 6.446587 19 H 0.000077 -0.000000 -0.000002 -0.000000 0.000074 0.418841 20 H 0.000094 0.000039 -0.000135 -0.000006 -0.004753 0.406459 21 H -0.000543 0.000013 0.000019 -0.000001 0.001878 0.355797 22 H 0.000030 -0.000000 -0.000000 0.000000 0.000007 0.014275 23 Br -0.002029 -0.000015 0.000024 -0.000003 -0.000146 -0.060241 19 20 21 22 23 1 C -0.038962 0.023544 0.027037 0.384120 0.156634 2 C -0.095031 0.013463 0.059796 -0.014542 -0.060540 3 C 0.066051 -0.074883 -0.068954 -0.010577 0.079891 4 C 0.012294 -0.008159 -0.016341 0.003572 -0.004426 5 C 0.000886 0.001138 -0.001551 0.010906 0.051275 6 C 0.008349 -0.004087 0.001431 -0.041248 0.000104 7 H -0.000032 0.000006 0.000006 -0.003821 -0.004473 8 H -0.000000 0.000002 -0.000003 -0.000237 -0.000714 9 H 0.000009 -0.000023 0.000020 0.000020 -0.000353 10 N 0.000274 0.015262 -0.001538 -0.000261 0.000324 11 C 0.000319 -0.001529 0.002034 0.000199 -0.001754 12 O 0.000025 -0.000483 0.000012 0.000027 -0.000203 13 C 0.000077 0.000094 -0.000543 0.000030 -0.002029 14 H -0.000000 0.000039 0.000013 -0.000000 -0.000015 15 H -0.000002 -0.000135 0.000019 -0.000000 0.000024 16 H -0.000000 -0.000006 -0.000001 0.000000 -0.000003 17 H 0.000074 -0.004753 0.001878 0.000007 -0.000146 18 C 0.418841 0.406459 0.355797 0.014275 -0.060241 19 H 0.485135 -0.014859 -0.017734 0.001231 -0.002445 20 H -0.014859 0.479395 -0.025818 -0.000512 0.001927 21 H -0.017734 -0.025818 0.472911 0.000350 -0.000935 22 H 0.001231 -0.000512 0.000350 0.461572 -0.033392 23 Br -0.002445 0.001927 -0.000935 -0.033392 34.842101 Mulliken charges: 1 1 C -0.221849 2 C 0.411614 3 C 0.372404 4 C 0.027572 5 C -0.084496 6 C -0.095829 7 H 0.180158 8 H 0.151488 9 H 0.183386 10 N -0.367127 11 C 0.562978 12 O -0.534925 13 C -0.603200 14 H 0.164801 15 H 0.173003 16 H 0.157556 17 H 0.297830 18 C -0.624569 19 H 0.175503 20 H 0.193917 21 H 0.212113 22 H 0.228281 23 Br 0.039389 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006433 2 C 0.411614 3 C 0.372404 4 C 0.210958 5 C 0.066992 6 C 0.084329 10 N -0.069298 11 C 0.562978 12 O -0.534925 13 C -0.107840 18 C -0.043036 23 Br 0.039389 Electronic spatial extent (au): = 3423.0051 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2922 Y= -1.5996 Z= 0.6498 Tot= 1.7511 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.7959 YY= -61.7520 ZZ= -76.6320 XY= 16.6803 XZ= 10.1581 YZ= -1.5870 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2641 YY= 7.3080 ZZ= -7.5720 XY= 16.6803 XZ= 10.1581 YZ= -1.5870 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 59.5191 YYY= 4.0204 ZZZ= -5.4369 XYY= 27.6619 XXY= -54.6158 XXZ= -24.0196 XZZ= 29.1983 YZZ= -9.3047 YYZ= -6.0717 XYZ= 8.4613 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2802.6261 YYYY= -666.3642 ZZZZ= -208.9595 XXXY= 175.8074 XXXZ= 39.7107 YYYX= 7.8269 YYYZ= -6.5822 ZZZX= -16.0216 ZZZY= 2.3822 XXYY= -611.4730 XXZZ= -514.2732 YYZZ= -161.5487 XXYZ= 7.0108 YYXZ= 10.2623 ZZXY= -7.4549 N-N= 9.626004757662D+02 E-N=-9.175041378004D+03 KE= 3.048752664307D+03 B after Tr= 0.001408 0.004066 0.001594 Rot= 0.999999 0.000291 -0.000320 0.000999 Ang= 0.12 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 H,5,B7,4,A6,3,D5,0 H,4,B8,3,A7,2,D6,0 N,3,B9,2,A8,1,D7,0 C,10,B10,3,A9,2,D8,0 O,11,B11,10,A10,3,D9,0 C,11,B12,10,A11,3,D10,0 H,13,B13,11,A12,10,D11,0 H,13,B14,11,A13,10,D12,0 H,13,B15,11,A14,10,D13,0 H,10,B16,3,A15,2,D14,0 C,2,B17,3,A16,4,D15,0 H,18,B18,2,A17,3,D16,0 H,18,B19,2,A18,3,D17,0 H,18,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 Br,1,B22,2,A21,3,D20,0 Variables: B1=1.4784972 B2=1.38233022 B3=1.40927141 B4=1.40901675 B5=1.35565383 B6=1.08164153 B7=1.08087585 B8=1.08024353 B9=1.40036793 B10=1.38135997 B11=1.22113967 B12=1.5061068 B13=1.09117444 B14=1.0928469 B15=1.08673565 B16=1.00960986 B17=1.48626155 B18=1.0876659 B19=1.09309513 B20=1.0959563 B21=1.09249301 B22=2.02129704 A1=118.3771554 A2=119.68110853 A3=123.34178578 A4=119.25454943 A5=122.11229721 A6=119.39647531 A7=118.07461014 A8=120.89148486 A9=123.80613758 A10=121.43325225 A11=114.8731388 A12=111.18486023 A13=109.58429116 A14=109.13417343 A15=118.07663539 A16=122.55476904 A17=111.77355917 A18=110.14554079 A19=110.79209036 A20=110.35801228 A21=107.95028275 D1=-0.19215358 D2=-4.10208996 D3=5.01839038 D4=177.61788282 D5=-177.70518212 D6=174.79605875 D7=178.55617893 D8=140.44937187 D9=2.73871183 D10=-176.57722009 D11=-47.80315438 D12=71.45394516 D13=-169.1411232 D14=-30.88632937 D15=178.73385583 D16=-166.57127726 D17=-44.80998372 D18=73.36113554 D19=133.30645638 D20=-115.70725154 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C9H11Br1N1O1(1+)\ANZOVI NO\13-May-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Wa ter)\\C9H11ONBr(+1) 2-methylacetanilide arenium 3-bromo H2O\\1,1\C,0.0 010751796,-0.0046596952,-0.0013244535\C,-0.0028956565,-0.0042572859,1. 4771673562\C,1.2115528839,0.0007155803,2.1374149271\C,2.4094433513,0.0 011203864,1.3950510141\C,2.4494512965,-0.0875284756,-0.0106050429\C,1. 2873253426,-0.0752188023,-0.7085370153\H,1.2655585758,-0.1026994507,-1 .7896102902\H,3.4058427147,-0.119235045,-0.5132010542\H,3.3413831716,0 .0914913329,1.9337971044\N,1.2692907868,0.0316181889,3.5362507698\C,2. 1793112916,-0.6900653268,4.2840414751\O,3.0382827375,-1.3764034167,3.7 527316049\C,2.0102390748,-0.5700663412,5.775809729\H,1.8999296151,0.47 27434731,6.0775400226\H,1.1110845221,-1.1076598648,6.0869827476\H,2.87 44253341,-1.0075091796,6.2685776692\H,0.5287878266,0.5061415207,4.0320 279894\C,-1.3036791888,-0.0326615085,2.1955883982\H,-2.1288583552,-0.2 671020724,1.5269075524\H,-1.2717710762,-0.7687138034,3.0030943398\H,-1 .5149544236,0.9390470823,2.656311097\H,-0.6974940609,-0.7528706662,-0. 3830603939\Br,-0.838176619,1.7244529551,-0.6269981582\\Version=ES64L-G 16RevC.01\State=1-A\HF=-3053.6471988\RMSD=7.540e-09\RMSF=1.456e-05\Dip ole=-0.6563029,-0.0630554,0.1998267\Quadrupole=-3.1764593,-11.3624269, 14.5388862,4.8637547,-5.1509383,4.1682832\PG=C01 [X(C9H11Br1N1O1)]\\@ The archive entry for this job was punched. When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. Job cpu time: 0 days 4 hours 2 minutes 48.3 seconds. Elapsed time: 0 days 0 hours 15 minutes 23.1 seconds. File lengths (MBytes): RWF= 169 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Wed May 13 10:09:19 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385032/Gau-99732.chk" ----------------------------------------------------- C9H11ONBr(+1) 2-methylacetanilide arenium 3-bromo H2O ----------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0010751796,-0.0046596952,-0.0013244535 C,0,-0.0028956565,-0.0042572859,1.4771673562 C,0,1.2115528839,0.0007155803,2.1374149271 C,0,2.4094433513,0.0011203864,1.3950510141 C,0,2.4494512965,-0.0875284756,-0.0106050429 C,0,1.2873253426,-0.0752188023,-0.7085370153 H,0,1.2655585758,-0.1026994507,-1.7896102902 H,0,3.4058427147,-0.119235045,-0.5132010542 H,0,3.3413831716,0.0914913329,1.9337971044 N,0,1.2692907868,0.0316181889,3.5362507698 C,0,2.1793112916,-0.6900653268,4.2840414751 O,0,3.0382827375,-1.3764034167,3.7527316049 C,0,2.0102390748,-0.5700663412,5.775809729 H,0,1.8999296151,0.4727434731,6.0775400226 H,0,1.1110845221,-1.1076598648,6.0869827476 H,0,2.8744253341,-1.0075091796,6.2685776692 H,0,0.5287878266,0.5061415207,4.0320279894 C,0,-1.3036791888,-0.0326615085,2.1955883982 H,0,-2.1288583552,-0.2671020724,1.5269075524 H,0,-1.2717710762,-0.7687138034,3.0030943398 H,0,-1.5149544236,0.9390470823,2.656311097 H,0,-0.6974940609,-0.7528706662,-0.3830603939 Br,0,-0.838176619,1.7244529551,-0.6269981582 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4785 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4695 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0925 calculate D2E/DX2 analytically ! ! R4 R(1,23) 2.0213 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3823 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.4863 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4093 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.4004 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.409 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.0802 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3557 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0809 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0816 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.3814 calculate D2E/DX2 analytically ! ! R15 R(10,17) 1.0096 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.2211 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.5061 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.0912 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.0928 calculate D2E/DX2 analytically ! ! R20 R(13,16) 1.0867 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0877 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.0931 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.096 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.9213 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 110.358 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 107.9503 calculate D2E/DX2 analytically ! ! A4 A(6,1,22) 111.0162 calculate D2E/DX2 analytically ! ! A5 A(6,1,23) 104.8047 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 102.2522 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.3772 calculate D2E/DX2 analytically ! ! A8 A(1,2,18) 119.0595 calculate D2E/DX2 analytically ! ! A9 A(3,2,18) 122.5548 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.6811 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.8915 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 119.4157 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 123.3418 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 118.0746 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 118.5747 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.2545 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 119.3965 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 121.2914 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.1984 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 117.6842 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 122.1123 calculate D2E/DX2 analytically ! ! A22 A(3,10,11) 123.8061 calculate D2E/DX2 analytically ! ! A23 A(3,10,17) 118.0766 calculate D2E/DX2 analytically ! ! A24 A(11,10,17) 117.5751 calculate D2E/DX2 analytically ! ! A25 A(10,11,12) 121.4333 calculate D2E/DX2 analytically ! ! A26 A(10,11,13) 114.8731 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 123.6898 calculate D2E/DX2 analytically ! ! A28 A(11,13,14) 111.1849 calculate D2E/DX2 analytically ! ! A29 A(11,13,15) 109.5843 calculate D2E/DX2 analytically ! ! A30 A(11,13,16) 109.1342 calculate D2E/DX2 analytically ! ! A31 A(14,13,15) 107.9512 calculate D2E/DX2 analytically ! ! A32 A(14,13,16) 109.8582 calculate D2E/DX2 analytically ! ! A33 A(15,13,16) 109.0959 calculate D2E/DX2 analytically ! ! A34 A(2,18,19) 111.7736 calculate D2E/DX2 analytically ! ! A35 A(2,18,20) 110.1455 calculate D2E/DX2 analytically ! ! A36 A(2,18,21) 110.7921 calculate D2E/DX2 analytically ! ! A37 A(19,18,20) 109.3397 calculate D2E/DX2 analytically ! ! A38 A(19,18,21) 107.6559 calculate D2E/DX2 analytically ! ! A39 A(20,18,21) 106.9838 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 3.3618 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,18) -175.6026 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,3) 133.3065 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,18) -45.6579 calculate D2E/DX2 analytically ! ! D5 D(23,1,2,3) -115.7073 calculate D2E/DX2 analytically ! ! D6 D(23,1,2,18) 65.3284 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -2.5043 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 178.2952 calculate D2E/DX2 analytically ! ! D9 D(22,1,6,5) -132.1506 calculate D2E/DX2 analytically ! ! D10 D(22,1,6,7) 48.6489 calculate D2E/DX2 analytically ! ! D11 D(23,1,6,5) 118.1744 calculate D2E/DX2 analytically ! ! D12 D(23,1,6,7) -61.0261 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -0.1922 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,10) 178.5562 calculate D2E/DX2 analytically ! ! D15 D(18,2,3,4) 178.7339 calculate D2E/DX2 analytically ! ! D16 D(18,2,3,10) -2.5178 calculate D2E/DX2 analytically ! ! D17 D(1,2,18,19) 12.3477 calculate D2E/DX2 analytically ! ! D18 D(1,2,18,20) 134.109 calculate D2E/DX2 analytically ! ! D19 D(1,2,18,21) -107.7199 calculate D2E/DX2 analytically ! ! D20 D(3,2,18,19) -166.5713 calculate D2E/DX2 analytically ! ! D21 D(3,2,18,20) -44.81 calculate D2E/DX2 analytically ! ! D22 D(3,2,18,21) 73.3611 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -4.1021 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,9) 174.7961 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) 177.131 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,9) -3.9709 calculate D2E/DX2 analytically ! ! D27 D(2,3,10,11) 140.4494 calculate D2E/DX2 analytically ! ! D28 D(2,3,10,17) -30.8863 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,11) -40.799 calculate D2E/DX2 analytically ! ! D30 D(4,3,10,17) 147.8653 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 5.0184 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,8) -177.7052 calculate D2E/DX2 analytically ! ! D33 D(9,4,5,6) -173.8746 calculate D2E/DX2 analytically ! ! D34 D(9,4,5,8) 3.4019 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) -1.5462 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,7) 177.6179 calculate D2E/DX2 analytically ! ! D37 D(8,5,6,1) -178.7694 calculate D2E/DX2 analytically ! ! D38 D(8,5,6,7) 0.3947 calculate D2E/DX2 analytically ! ! D39 D(3,10,11,12) 2.7387 calculate D2E/DX2 analytically ! ! D40 D(3,10,11,13) -176.5772 calculate D2E/DX2 analytically ! ! D41 D(17,10,11,12) 174.1147 calculate D2E/DX2 analytically ! ! D42 D(17,10,11,13) -5.2013 calculate D2E/DX2 analytically ! ! D43 D(10,11,13,14) -47.8032 calculate D2E/DX2 analytically ! ! D44 D(10,11,13,15) 71.4539 calculate D2E/DX2 analytically ! ! D45 D(10,11,13,16) -169.1411 calculate D2E/DX2 analytically ! ! D46 D(12,11,13,14) 132.8983 calculate D2E/DX2 analytically ! ! D47 D(12,11,13,15) -107.8446 calculate D2E/DX2 analytically ! ! D48 D(12,11,13,16) 11.5604 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 0.001075 -0.004660 -0.001324 2 6 0 -0.002896 -0.004257 1.477167 3 6 0 1.211553 0.000716 2.137415 4 6 0 2.409443 0.001120 1.395051 5 6 0 2.449451 -0.087528 -0.010605 6 6 0 1.287325 -0.075219 -0.708537 7 1 0 1.265559 -0.102699 -1.789610 8 1 0 3.405843 -0.119235 -0.513201 9 1 0 3.341383 0.091491 1.933797 10 7 0 1.269291 0.031618 3.536251 11 6 0 2.179311 -0.690065 4.284041 12 8 0 3.038283 -1.376403 3.752732 13 6 0 2.010239 -0.570066 5.775810 14 1 0 1.899930 0.472743 6.077540 15 1 0 1.111085 -1.107660 6.086983 16 1 0 2.874425 -1.007509 6.268578 17 1 0 0.528788 0.506142 4.032028 18 6 0 -1.303679 -0.032662 2.195588 19 1 0 -2.128858 -0.267102 1.526908 20 1 0 -1.271771 -0.768714 3.003094 21 1 0 -1.514954 0.939047 2.656311 22 1 0 -0.697494 -0.752871 -0.383060 23 35 0 -0.838177 1.724453 -0.626998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478497 0.000000 3 C 2.457538 1.382330 0.000000 4 C 2.783906 2.413742 1.409271 0.000000 5 C 2.449796 2.869566 2.480760 1.409017 0.000000 6 C 1.469547 2.539096 2.847973 2.385384 1.355654 7 H 2.192372 3.505781 3.928758 3.385457 2.136982 8 H 3.444936 3.948960 3.443118 2.156090 1.080876 9 H 3.861554 3.376667 2.141466 1.080244 2.146693 10 N 3.758208 2.420655 1.400368 2.426029 3.739941 11 C 4.855806 3.620898 2.453923 2.979423 4.345114 12 O 5.019885 4.038532 2.800473 2.802083 4.021271 13 C 6.142614 4.780291 3.768502 4.435839 5.823087 14 H 6.386404 5.001170 4.027562 4.733681 6.138517 15 H 6.286192 4.869173 4.103374 4.992930 6.325541 16 H 6.969471 5.678301 4.565979 4.998480 6.360433 17 H 4.099674 2.659043 2.076339 3.278042 4.514895 18 C 2.555307 1.486262 2.516126 3.798589 4.353882 19 H 2.634575 2.142727 3.406287 4.548133 4.832920 20 H 3.351186 2.126709 2.740131 4.090206 4.836723 21 H 3.201867 2.136943 2.929772 4.227456 4.887004 22 H 1.092493 2.122107 3.250407 3.658311 3.238004 23 Br 2.021297 2.848446 3.848979 4.195902 3.804171 6 7 8 9 10 6 C 0.000000 7 H 1.081642 0.000000 8 H 2.127959 2.492049 0.000000 9 H 3.350951 4.267379 2.456901 0.000000 10 N 4.246170 5.327556 4.581012 2.620116 0.000000 11 C 5.108768 6.170023 4.984352 2.735853 1.381360 12 O 4.966070 5.956713 4.462483 2.356928 2.271282 13 C 6.543258 7.616335 6.457756 4.119547 2.434472 14 H 6.835670 7.913635 6.786463 4.403833 2.655268 15 H 6.875761 7.941947 7.057289 4.864272 2.798074 16 H 7.215829 8.266893 6.860318 4.496240 3.334944 17 H 4.835940 5.899575 5.415501 3.533440 1.009610 18 C 3.892179 4.742119 5.433657 4.654090 2.902013 19 H 4.087095 4.748514 5.900578 5.497062 3.959054 20 H 4.561372 5.463665 5.887803 4.812956 2.716944 21 H 4.494854 5.346280 5.948110 4.982408 3.057735 22 H 2.122417 2.500936 4.154011 4.732157 4.454735 23 Br 2.786257 3.019247 4.628589 5.166523 4.963844 11 12 13 14 15 11 C 0.000000 12 O 1.221140 0.000000 13 C 1.506107 2.408298 0.000000 14 H 2.155647 3.181183 1.091174 0.000000 15 H 2.136841 3.038922 1.092847 1.766364 0.000000 16 H 2.126579 2.548022 1.086736 1.782494 1.775494 17 H 2.053935 3.149531 2.528576 2.462776 2.676988 18 C 4.114005 4.804474 4.908039 5.058467 4.704217 19 H 5.132349 5.734474 5.939452 6.122643 5.656682 20 H 3.681981 4.416764 4.301047 4.588368 3.911937 21 H 4.353288 5.224502 4.943246 4.856303 4.780648 22 H 5.482864 5.607994 6.730298 7.070226 6.727428 23 Br 6.249275 6.619991 7.373889 7.349479 7.543078 16 17 18 19 20 16 H 0.000000 17 H 3.577053 0.000000 18 C 5.915752 2.649671 0.000000 19 H 6.932856 3.733178 1.087666 0.000000 20 H 5.283119 2.434332 1.093095 1.779140 0.000000 21 H 6.008678 2.501377 1.095956 1.762733 1.759501 22 H 7.554319 4.752040 2.745103 2.435724 3.434543 23 Br 8.294335 5.005936 3.357252 3.204912 4.425094 21 22 23 21 H 0.000000 22 H 3.573319 0.000000 23 Br 3.443111 2.493277 0.000000 Stoichiometry C9H11BrNO(1+) Framework group C1[X(C9H11BrNO)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.332824 0.304352 0.790492 2 6 0 0.118370 -0.497297 0.528930 3 6 0 -0.979392 0.134663 -0.024587 4 6 0 -0.917131 1.511452 -0.318900 5 6 0 0.191185 2.321765 -0.002104 6 6 0 1.301805 1.749136 0.523649 7 1 0 2.191961 2.320940 0.748620 8 1 0 0.155979 3.379097 -0.223694 9 1 0 -1.756789 1.960807 -0.828784 10 7 0 -2.146305 -0.580134 -0.321925 11 6 0 -3.421293 -0.090094 -0.115955 12 8 0 -3.608638 1.041556 0.302914 13 6 0 -4.530789 -1.058681 -0.430938 14 1 0 -4.377446 -1.531616 -1.402267 15 1 0 -4.555964 -1.845839 0.326731 16 1 0 -5.479277 -0.528286 -0.424217 17 1 0 -2.055293 -1.551358 -0.582219 18 6 0 0.113507 -1.939084 0.889763 19 1 0 0.962668 -2.200878 1.516984 20 1 0 -0.813265 -2.193730 1.410442 21 1 0 0.158348 -2.565125 -0.008670 22 1 0 1.714955 0.099234 1.793210 23 35 0 2.814081 -0.406630 -0.386802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5570638 0.3406844 0.2968711 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 442 symmetry adapted cartesian basis functions of A symmetry. There are 416 symmetry adapted basis functions of A symmetry. 416 basis functions, 650 primitive gaussians, 442 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 962.6004757662 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 23. 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 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 416 RedAO= T EigKep= 1.73D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 7.57D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385032/Gau-99732.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= 10932843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1725 549. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 6.17D-15 for 1306 1221. Error on total polarization charges = 0.01393 SCF Done: E(RB3LYP) = -3053.64719881 A.U. after 1 cycles NFock= 1 Conv=0.73D-08 -V/T= 2.0016 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 415 NBasis= 416 NAE= 57 NBE= 57 NFC= 0 NFV= 0 NROrb= 415 NOA= 57 NOB= 57 NVA= 358 NVB= 358 **** Warning!!: The largest alpha MO coefficient is 0.12771757D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=3805092384. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 2.83D-14 1.39D-09 XBig12= 2.86D+02 9.83D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 2.83D-14 1.39D-09 XBig12= 4.37D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 2.83D-14 1.39D-09 XBig12= 9.76D-01 1.13D-01. 69 vectors produced by pass 3 Test12= 2.83D-14 1.39D-09 XBig12= 7.34D-03 1.15D-02. 69 vectors produced by pass 4 Test12= 2.83D-14 1.39D-09 XBig12= 1.71D-05 3.58D-04. 61 vectors produced by pass 5 Test12= 2.83D-14 1.39D-09 XBig12= 2.70D-08 1.31D-05. 22 vectors produced by pass 6 Test12= 2.83D-14 1.39D-09 XBig12= 4.09D-11 5.35D-07. 3 vectors produced by pass 7 Test12= 2.83D-14 1.39D-09 XBig12= 5.10D-14 2.96D-08. 1 vectors produced by pass 8 Test12= 2.83D-14 1.39D-09 XBig12= 7.58D-17 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 432 with 72 vectors. Isotropic polarizability for W= 0.000000 200.01 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.85547 -62.50933 -56.32992 -56.32492 -56.32487 Alpha occ. eigenvalues -- -19.12963 -14.38302 -10.31138 -10.28851 -10.27804 Alpha occ. eigenvalues -- -10.27561 -10.27109 -10.25920 -10.23227 -10.20457 Alpha occ. eigenvalues -- -10.18709 -8.72731 -6.56046 -6.54466 -6.54445 Alpha occ. eigenvalues -- -2.67015 -2.66585 -2.66566 -2.65314 -2.65314 Alpha occ. eigenvalues -- -1.08176 -0.98627 -0.92726 -0.85338 -0.83707 Alpha occ. eigenvalues -- -0.78666 -0.75919 -0.73960 -0.68736 -0.65377 Alpha occ. eigenvalues -- -0.62223 -0.58493 -0.54845 -0.53595 -0.51332 Alpha occ. eigenvalues -- -0.50783 -0.48396 -0.47398 -0.46230 -0.45114 Alpha occ. eigenvalues -- -0.44592 -0.43944 -0.42206 -0.41342 -0.40950 Alpha occ. eigenvalues -- -0.40417 -0.38230 -0.34539 -0.32499 -0.31966 Alpha occ. eigenvalues -- -0.29717 -0.28188 Alpha virt. eigenvalues -- -0.18001 -0.06678 -0.05430 -0.01400 -0.00858 Alpha virt. eigenvalues -- 0.00460 0.01242 0.02689 0.03110 0.03544 Alpha virt. eigenvalues -- 0.03792 0.04172 0.05100 0.05195 0.05957 Alpha virt. eigenvalues -- 0.06316 0.06650 0.06802 0.07290 0.07689 Alpha virt. eigenvalues -- 0.08128 0.08721 0.09389 0.10153 0.10289 Alpha virt. eigenvalues -- 0.10586 0.11336 0.12078 0.13371 0.13677 Alpha virt. eigenvalues -- 0.14296 0.14461 0.15160 0.15528 0.15681 Alpha virt. eigenvalues -- 0.16146 0.16458 0.17391 0.17547 0.17939 Alpha virt. eigenvalues -- 0.18443 0.18872 0.19264 0.19741 0.20369 Alpha virt. eigenvalues -- 0.20522 0.20922 0.21720 0.22172 0.22614 Alpha virt. eigenvalues -- 0.23172 0.23938 0.24321 0.24671 0.24997 Alpha virt. eigenvalues -- 0.25099 0.25715 0.26343 0.27122 0.27531 Alpha virt. eigenvalues -- 0.28217 0.28666 0.29523 0.29975 0.30659 Alpha virt. eigenvalues -- 0.31106 0.32079 0.32821 0.33607 0.34403 Alpha virt. eigenvalues -- 0.35024 0.35218 0.36689 0.37197 0.38189 Alpha virt. eigenvalues -- 0.39396 0.41683 0.41922 0.42584 0.43204 Alpha virt. eigenvalues -- 0.43529 0.44764 0.46197 0.46966 0.47046 Alpha virt. eigenvalues -- 0.47964 0.49354 0.50131 0.51081 0.51725 Alpha virt. eigenvalues -- 0.52663 0.53779 0.54294 0.55486 0.56486 Alpha virt. eigenvalues -- 0.56608 0.56817 0.57998 0.58522 0.59570 Alpha virt. eigenvalues -- 0.60134 0.60727 0.62002 0.62194 0.62970 Alpha virt. eigenvalues -- 0.63528 0.64363 0.65179 0.66176 0.66864 Alpha virt. eigenvalues -- 0.67872 0.68084 0.68645 0.69685 0.71207 Alpha virt. eigenvalues -- 0.71621 0.72736 0.73459 0.74219 0.74949 Alpha virt. eigenvalues -- 0.76286 0.77132 0.78028 0.79058 0.79664 Alpha virt. eigenvalues -- 0.80486 0.81066 0.82037 0.82316 0.83317 Alpha virt. eigenvalues -- 0.85626 0.86867 0.88224 0.90919 0.92253 Alpha virt. eigenvalues -- 0.93562 0.94754 0.97393 0.98686 1.00866 Alpha virt. eigenvalues -- 1.01910 1.03987 1.04475 1.06121 1.06891 Alpha virt. eigenvalues -- 1.07910 1.08930 1.09874 1.11356 1.13049 Alpha virt. eigenvalues -- 1.13708 1.15198 1.16262 1.17410 1.18603 Alpha virt. eigenvalues -- 1.21154 1.21477 1.22393 1.24244 1.24364 Alpha virt. eigenvalues -- 1.25727 1.27053 1.27974 1.28218 1.30088 Alpha virt. eigenvalues -- 1.31382 1.32931 1.34862 1.37714 1.39224 Alpha virt. eigenvalues -- 1.41474 1.41787 1.44025 1.45196 1.46728 Alpha virt. eigenvalues -- 1.49750 1.51662 1.52709 1.54211 1.55669 Alpha virt. eigenvalues -- 1.57806 1.58959 1.63839 1.66279 1.66534 Alpha virt. eigenvalues -- 1.69984 1.70976 1.74836 1.75553 1.76699 Alpha virt. eigenvalues -- 1.80333 1.80929 1.83925 1.84018 1.86451 Alpha virt. eigenvalues -- 1.86921 1.88850 1.90123 1.91421 1.92009 Alpha virt. eigenvalues -- 1.93838 1.95231 1.96592 1.98917 1.99762 Alpha virt. eigenvalues -- 2.02254 2.05788 2.06775 2.08706 2.11274 Alpha virt. eigenvalues -- 2.14151 2.15208 2.18824 2.19994 2.21259 Alpha virt. eigenvalues -- 2.23464 2.24787 2.25539 2.25931 2.28404 Alpha virt. eigenvalues -- 2.30036 2.33438 2.35213 2.38320 2.40238 Alpha virt. eigenvalues -- 2.40666 2.45531 2.49249 2.51819 2.54912 Alpha virt. eigenvalues -- 2.59283 2.62562 2.64212 2.65219 2.66283 Alpha virt. eigenvalues -- 2.66785 2.68316 2.72346 2.73563 2.74984 Alpha virt. eigenvalues -- 2.77911 2.80511 2.82541 2.85165 2.86277 Alpha virt. eigenvalues -- 2.88397 2.89489 2.92090 2.95105 2.96888 Alpha virt. eigenvalues -- 2.99370 3.03383 3.06850 3.08730 3.12412 Alpha virt. eigenvalues -- 3.14514 3.14683 3.15030 3.17117 3.20426 Alpha virt. eigenvalues -- 3.21573 3.21996 3.23393 3.25634 3.28463 Alpha virt. eigenvalues -- 3.30840 3.31565 3.33877 3.35618 3.36931 Alpha virt. eigenvalues -- 3.37615 3.39922 3.40748 3.41854 3.44390 Alpha virt. eigenvalues -- 3.45360 3.46817 3.48854 3.49955 3.50919 Alpha virt. eigenvalues -- 3.51780 3.52028 3.54837 3.54922 3.56091 Alpha virt. eigenvalues -- 3.58866 3.59392 3.60532 3.63822 3.65982 Alpha virt. eigenvalues -- 3.68783 3.68788 3.71812 3.73968 3.75085 Alpha virt. eigenvalues -- 3.77025 3.79550 3.82589 3.84352 3.88083 Alpha virt. eigenvalues -- 3.89573 3.93389 3.95184 3.96480 4.03766 Alpha virt. eigenvalues -- 4.13319 4.18862 4.20347 4.20971 4.26294 Alpha virt. eigenvalues -- 4.28721 4.30214 4.35910 4.48823 4.53170 Alpha virt. eigenvalues -- 4.64754 4.79532 4.99173 5.02547 5.06344 Alpha virt. eigenvalues -- 5.09031 5.12657 5.13453 5.30954 5.39964 Alpha virt. eigenvalues -- 5.42634 5.62783 6.06089 6.20531 6.22881 Alpha virt. eigenvalues -- 6.29280 6.31655 6.36563 6.82388 6.86680 Alpha virt. eigenvalues -- 6.88297 7.04963 7.21965 7.26865 7.55740 Alpha virt. eigenvalues -- 7.59724 7.73550 23.61209 23.84527 23.87109 Alpha virt. eigenvalues -- 23.96590 23.98431 24.01648 24.07162 24.11885 Alpha virt. eigenvalues -- 24.19525 35.68929 48.08012 50.01066 289.75992 Alpha virt. eigenvalues -- 289.79848 289.965731020.91894 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.566684 0.995570 -1.273415 -0.403846 -0.341562 0.172491 2 C 0.995570 7.994694 -0.475212 -1.765470 0.005714 -0.484239 3 C -1.273415 -0.475212 8.124884 0.382365 -0.602094 0.163079 4 C -0.403846 -1.765470 0.382365 6.707292 0.260693 0.227094 5 C -0.341562 0.005714 -0.602094 0.260693 5.933733 0.277557 6 C 0.172491 -0.484239 0.163079 0.227094 0.277557 5.557716 7 H -0.021514 0.000840 -0.004273 0.009583 -0.024599 0.395667 8 H 0.001365 0.006252 0.013414 -0.042245 0.411376 -0.036756 9 H 0.003192 -0.011365 -0.103837 0.451778 0.005311 0.011930 10 N -0.004483 -0.230443 0.118341 0.103986 0.020078 -0.002643 11 C -0.000794 -0.124543 -0.008566 0.097374 -0.038265 0.038121 12 O 0.000970 -0.040542 -0.110858 0.091325 -0.008767 0.006752 13 C 0.012360 -0.029148 -0.124861 0.051646 -0.007766 0.007769 14 H -0.000288 -0.001158 0.008210 0.000957 -0.000227 -0.000117 15 H 0.000855 0.009825 -0.009837 -0.004818 -0.000684 0.000059 16 H 0.000040 0.000073 -0.001890 0.001417 0.000113 0.000028 17 H -0.003730 0.002809 -0.049657 0.018935 -0.001141 0.003058 18 C -0.034420 -0.168415 -0.409726 -0.202580 0.132374 -0.206288 19 H -0.038962 -0.095031 0.066051 0.012294 0.000886 0.008349 20 H 0.023544 0.013463 -0.074883 -0.008159 0.001138 -0.004087 21 H 0.027037 0.059796 -0.068954 -0.016341 -0.001551 0.001431 22 H 0.384120 -0.014542 -0.010577 0.003572 0.010906 -0.041248 23 Br 0.156634 -0.060540 0.079891 -0.004426 0.051275 0.000104 7 8 9 10 11 12 1 C -0.021514 0.001365 0.003192 -0.004483 -0.000794 0.000970 2 C 0.000840 0.006252 -0.011365 -0.230443 -0.124543 -0.040542 3 C -0.004273 0.013414 -0.103837 0.118341 -0.008566 -0.110858 4 C 0.009583 -0.042245 0.451778 0.103986 0.097374 0.091325 5 C -0.024599 0.411376 0.005311 0.020078 -0.038265 -0.008767 6 C 0.395667 -0.036756 0.011930 -0.002643 0.038121 0.006752 7 H 0.476133 -0.004641 -0.000183 0.000105 -0.000223 0.000016 8 H -0.004641 0.505079 -0.004338 -0.000270 0.000374 -0.000105 9 H -0.000183 -0.004338 0.473629 -0.000162 0.000767 -0.008303 10 N 0.000105 -0.000270 -0.000162 6.716207 0.387646 -0.073277 11 C -0.000223 0.000374 0.000767 0.387646 4.881381 0.374448 12 O 0.000016 -0.000105 -0.008303 -0.073277 0.374448 8.276952 13 C 0.000000 -0.000038 -0.001694 -0.072385 0.002639 0.023954 14 H -0.000000 0.000000 -0.000035 0.006165 -0.021941 0.001244 15 H 0.000000 -0.000000 0.000021 0.000071 -0.022986 -0.000597 16 H -0.000000 0.000000 0.000001 0.004802 -0.080254 0.002866 17 H -0.000003 0.000015 -0.000172 0.374430 -0.015605 0.005793 18 C 0.001246 -0.000019 0.000403 0.004897 -0.031821 -0.006326 19 H -0.000032 -0.000000 0.000009 0.000274 0.000319 0.000025 20 H 0.000006 0.000002 -0.000023 0.015262 -0.001529 -0.000483 21 H 0.000006 -0.000003 0.000020 -0.001538 0.002034 0.000012 22 H -0.003821 -0.000237 0.000020 -0.000261 0.000199 0.000027 23 Br -0.004473 -0.000714 -0.000353 0.000324 -0.001754 -0.000203 13 14 15 16 17 18 1 C 0.012360 -0.000288 0.000855 0.000040 -0.003730 -0.034420 2 C -0.029148 -0.001158 0.009825 0.000073 0.002809 -0.168415 3 C -0.124861 0.008210 -0.009837 -0.001890 -0.049657 -0.409726 4 C 0.051646 0.000957 -0.004818 0.001417 0.018935 -0.202580 5 C -0.007766 -0.000227 -0.000684 0.000113 -0.001141 0.132374 6 C 0.007769 -0.000117 0.000059 0.000028 0.003058 -0.206288 7 H 0.000000 -0.000000 0.000000 -0.000000 -0.000003 0.001246 8 H -0.000038 0.000000 -0.000000 0.000000 0.000015 -0.000019 9 H -0.001694 -0.000035 0.000021 0.000001 -0.000172 0.000403 10 N -0.072385 0.006165 0.000071 0.004802 0.374430 0.004897 11 C 0.002639 -0.021941 -0.022986 -0.080254 -0.015605 -0.031821 12 O 0.023954 0.001244 -0.000597 0.002866 0.005793 -0.006326 13 C 5.518647 0.380605 0.396697 0.456031 0.013784 -0.022668 14 H 0.380605 0.507507 -0.025173 -0.021976 0.001809 -0.000419 15 H 0.396697 -0.025173 0.506332 -0.020742 -0.000085 -0.001846 16 H 0.456031 -0.021976 -0.020742 0.502299 -0.000269 -0.000087 17 H 0.013784 0.001809 -0.000085 -0.000269 0.366596 -0.011457 18 C -0.022668 -0.000419 -0.001846 -0.000087 -0.011457 6.446587 19 H 0.000077 -0.000000 -0.000002 -0.000000 0.000074 0.418841 20 H 0.000094 0.000039 -0.000135 -0.000006 -0.004753 0.406459 21 H -0.000543 0.000013 0.000019 -0.000001 0.001878 0.355797 22 H 0.000030 -0.000000 -0.000000 0.000000 0.000007 0.014275 23 Br -0.002029 -0.000015 0.000024 -0.000003 -0.000146 -0.060241 19 20 21 22 23 1 C -0.038962 0.023544 0.027037 0.384120 0.156634 2 C -0.095031 0.013463 0.059796 -0.014542 -0.060540 3 C 0.066051 -0.074883 -0.068954 -0.010577 0.079891 4 C 0.012294 -0.008159 -0.016341 0.003572 -0.004426 5 C 0.000886 0.001138 -0.001551 0.010906 0.051275 6 C 0.008349 -0.004087 0.001431 -0.041248 0.000104 7 H -0.000032 0.000006 0.000006 -0.003821 -0.004473 8 H -0.000000 0.000002 -0.000003 -0.000237 -0.000714 9 H 0.000009 -0.000023 0.000020 0.000020 -0.000353 10 N 0.000274 0.015262 -0.001538 -0.000261 0.000324 11 C 0.000319 -0.001529 0.002034 0.000199 -0.001754 12 O 0.000025 -0.000483 0.000012 0.000027 -0.000203 13 C 0.000077 0.000094 -0.000543 0.000030 -0.002029 14 H -0.000000 0.000039 0.000013 -0.000000 -0.000015 15 H -0.000002 -0.000135 0.000019 -0.000000 0.000024 16 H -0.000000 -0.000006 -0.000001 0.000000 -0.000003 17 H 0.000074 -0.004753 0.001878 0.000007 -0.000146 18 C 0.418841 0.406459 0.355797 0.014275 -0.060241 19 H 0.485135 -0.014859 -0.017734 0.001231 -0.002445 20 H -0.014859 0.479395 -0.025818 -0.000512 0.001927 21 H -0.017734 -0.025818 0.472911 0.000350 -0.000935 22 H 0.001231 -0.000512 0.000350 0.461572 -0.033392 23 Br -0.002445 0.001927 -0.000935 -0.033392 34.842102 Mulliken charges: 1 1 C -0.221848 2 C 0.411614 3 C 0.372405 4 C 0.027573 5 C -0.084496 6 C -0.095829 7 H 0.180158 8 H 0.151488 9 H 0.183386 10 N -0.367127 11 C 0.562978 12 O -0.534924 13 C -0.603200 14 H 0.164801 15 H 0.173003 16 H 0.157556 17 H 0.297830 18 C -0.624569 19 H 0.175503 20 H 0.193917 21 H 0.212113 22 H 0.228281 23 Br 0.039389 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006433 2 C 0.411614 3 C 0.372405 4 C 0.210959 5 C 0.066992 6 C 0.084329 10 N -0.069297 11 C 0.562978 12 O -0.534924 13 C -0.107840 18 C -0.043036 23 Br 0.039389 APT charges: 1 1 C 0.017216 2 C 0.442578 3 C 0.075610 4 C 0.773818 5 C -0.393291 6 C 0.176675 7 H 0.113745 8 H 0.106886 9 H 0.123135 10 N -1.111010 11 C 1.496526 12 O -1.050536 13 C -0.110599 14 H 0.020468 15 H 0.032513 16 H 0.030768 17 H 0.258610 18 C -0.180612 19 H 0.042680 20 H 0.063944 21 H 0.056335 22 H 0.172340 23 Br -0.157798 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.189556 2 C 0.442578 3 C 0.075610 4 C 0.896953 5 C -0.286405 6 C 0.290420 10 N -0.852401 11 C 1.496526 12 O -1.050536 13 C -0.026850 18 C -0.017654 23 Br -0.157798 Electronic spatial extent (au): = 3423.0052 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2922 Y= -1.5996 Z= 0.6498 Tot= 1.7511 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.7959 YY= -61.7520 ZZ= -76.6320 XY= 16.6803 XZ= 10.1581 YZ= -1.5870 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2641 YY= 7.3080 ZZ= -7.5720 XY= 16.6803 XZ= 10.1581 YZ= -1.5870 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 59.5190 YYY= 4.0204 ZZZ= -5.4369 XYY= 27.6618 XXY= -54.6158 XXZ= -24.0196 XZZ= 29.1983 YZZ= -9.3047 YYZ= -6.0717 XYZ= 8.4613 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2802.6264 YYYY= -666.3642 ZZZZ= -208.9595 XXXY= 175.8074 XXXZ= 39.7107 YYYX= 7.8269 YYYZ= -6.5822 ZZZX= -16.0216 ZZZY= 2.3822 XXYY= -611.4729 XXZZ= -514.2732 YYZZ= -161.5487 XXYZ= 7.0108 YYXZ= 10.2623 ZZXY= -7.4549 N-N= 9.626004757662D+02 E-N=-9.175041387917D+03 KE= 3.048752669003D+03 Exact polarizability: 269.305 -9.400 205.897 6.800 -2.633 124.830 Approx polarizability: 294.975 -23.919 250.967 7.671 -2.413 154.603 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 --- -20.6650 -0.0139 -0.0066 -0.0025 6.4136 14.6652 Low frequencies --- 46.4839 62.1610 74.5397 Diagonal vibrational polarizability: 154.2755983 60.7034939 198.8765067 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 46.2937 62.0572 74.4155 Red. masses -- 6.5947 3.5586 3.1254 Frc consts -- 0.0083 0.0081 0.0102 IR Inten -- 9.8451 21.4550 0.9028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.12 0.01 0.06 -0.02 -0.03 -0.03 0.08 2 6 -0.04 -0.03 -0.19 -0.00 0.06 0.01 -0.01 -0.03 0.02 3 6 -0.06 -0.01 -0.14 0.01 0.04 -0.03 0.05 -0.04 -0.09 4 6 -0.07 -0.01 -0.12 -0.01 0.04 -0.02 0.07 -0.05 -0.12 5 6 -0.07 -0.01 -0.11 0.00 0.04 -0.06 0.03 -0.04 -0.02 6 6 -0.07 -0.01 -0.11 0.01 0.05 -0.08 -0.02 -0.03 0.09 7 1 -0.09 -0.00 -0.08 0.03 0.05 -0.13 -0.04 -0.02 0.17 8 1 -0.08 -0.00 -0.09 0.00 0.04 -0.07 0.04 -0.04 -0.04 9 1 -0.07 -0.01 -0.11 -0.03 0.04 0.02 0.12 -0.07 -0.22 10 7 -0.08 0.01 -0.11 0.03 0.02 -0.07 0.05 -0.02 -0.15 11 6 -0.05 0.02 0.09 0.03 -0.04 0.03 0.08 -0.01 -0.01 12 8 0.03 -0.01 0.20 0.02 -0.13 0.28 0.16 -0.03 0.10 13 6 -0.11 0.06 0.19 0.04 0.01 -0.19 0.01 0.05 0.05 14 1 -0.17 -0.02 0.22 -0.02 0.38 -0.38 0.14 -0.33 0.26 15 1 -0.14 0.13 0.25 0.15 -0.27 -0.48 -0.27 0.34 0.35 16 1 -0.08 0.12 0.18 0.02 -0.03 0.08 0.09 0.19 -0.33 17 1 -0.12 0.02 -0.16 0.07 0.08 -0.26 0.03 -0.01 -0.20 18 6 -0.02 -0.05 -0.27 -0.03 0.08 0.09 -0.05 -0.02 0.08 19 1 -0.05 -0.06 -0.24 -0.06 0.10 0.13 -0.07 -0.01 0.10 20 1 -0.04 -0.11 -0.34 -0.06 0.12 0.06 -0.07 0.03 0.07 21 1 0.05 0.02 -0.31 -0.01 0.03 0.12 -0.06 -0.06 0.11 22 1 -0.18 0.02 -0.07 0.00 0.10 -0.01 -0.00 -0.07 0.06 23 35 0.11 0.00 0.10 -0.02 -0.04 0.01 -0.06 0.04 -0.01 4 5 6 A A A Frequencies -- 86.1442 94.8482 151.9838 Red. masses -- 1.7382 2.6088 2.6683 Frc consts -- 0.0076 0.0138 0.0363 IR Inten -- 5.3801 4.0955 0.8855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.03 -0.01 0.01 0.02 -0.01 -0.08 -0.02 2 6 -0.00 -0.05 0.02 -0.01 0.04 -0.04 -0.05 -0.03 -0.02 3 6 0.00 -0.06 -0.00 0.03 0.06 -0.09 -0.02 0.01 -0.03 4 6 0.02 -0.08 -0.07 0.04 0.07 -0.02 0.01 0.02 0.01 5 6 -0.00 -0.06 -0.05 0.04 0.05 0.05 0.04 -0.03 0.02 6 6 -0.03 -0.04 0.03 0.02 0.02 0.06 0.02 -0.07 0.01 7 1 -0.04 -0.02 0.07 0.02 0.00 0.10 0.04 -0.10 0.02 8 1 0.00 -0.07 -0.08 0.06 0.06 0.10 0.07 -0.02 0.05 9 1 0.05 -0.10 -0.14 0.06 0.10 -0.02 0.00 0.06 0.06 10 7 -0.02 -0.04 0.03 0.04 0.06 -0.14 -0.04 0.03 -0.03 11 6 0.01 0.02 0.02 0.03 -0.02 -0.01 -0.05 0.00 -0.01 12 8 0.07 0.05 -0.02 -0.00 -0.01 -0.06 -0.08 -0.01 0.01 13 6 -0.04 0.08 0.00 0.08 -0.14 0.18 -0.03 -0.04 0.00 14 1 -0.29 0.50 -0.24 -0.16 0.10 0.03 -0.01 -0.05 0.01 15 1 0.24 -0.25 -0.33 0.46 -0.31 0.02 -0.01 -0.02 0.02 16 1 -0.06 0.02 0.50 -0.01 -0.29 0.60 -0.04 -0.06 -0.01 17 1 -0.06 -0.06 0.07 0.07 0.04 -0.08 -0.04 0.04 -0.06 18 6 0.01 -0.05 0.03 -0.05 0.04 -0.04 -0.19 0.01 0.15 19 1 0.01 -0.04 0.02 -0.06 0.01 -0.05 -0.04 -0.08 -0.10 20 1 0.01 -0.05 0.04 -0.06 0.07 -0.03 -0.07 0.28 0.50 21 1 -0.00 -0.05 0.03 -0.09 0.03 -0.04 -0.64 -0.14 0.23 22 1 -0.00 -0.05 0.02 -0.03 -0.03 0.02 -0.01 -0.12 -0.03 23 35 -0.00 0.04 -0.00 -0.04 -0.02 0.01 0.08 0.03 -0.02 7 8 9 A A A Frequencies -- 172.0034 177.3246 278.3429 Red. masses -- 2.1392 1.7416 3.8637 Frc consts -- 0.0373 0.0323 0.1764 IR Inten -- 25.1433 14.4040 1.0685 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.06 -0.00 -0.00 -0.04 0.01 0.05 0.04 2 6 0.03 0.01 -0.04 -0.02 -0.00 0.00 0.02 0.05 -0.01 3 6 0.01 -0.03 -0.04 -0.01 -0.02 -0.03 -0.00 0.01 -0.05 4 6 -0.07 -0.01 0.03 -0.05 -0.00 0.04 0.09 -0.04 -0.24 5 6 -0.14 0.04 0.12 -0.08 0.02 0.10 -0.02 0.02 0.05 6 6 -0.07 0.07 0.00 -0.04 0.01 -0.00 -0.08 0.09 0.25 7 1 -0.09 0.10 -0.02 -0.03 0.01 -0.04 -0.20 0.16 0.52 8 1 -0.22 0.06 0.21 -0.12 0.03 0.18 -0.07 0.04 0.13 9 1 -0.08 -0.04 0.01 -0.05 0.00 0.05 0.21 -0.10 -0.50 10 7 0.02 -0.05 -0.03 -0.01 -0.02 -0.06 -0.06 0.03 0.05 11 6 0.04 -0.00 -0.02 0.01 -0.00 -0.03 -0.08 0.02 0.04 12 8 0.11 0.01 -0.03 0.04 0.01 -0.03 -0.15 -0.00 0.05 13 6 -0.01 0.06 0.01 -0.03 0.03 0.03 -0.05 -0.02 -0.03 14 1 -0.07 0.07 -0.01 -0.10 0.03 0.02 0.02 -0.00 -0.02 15 1 -0.03 0.05 -0.01 -0.00 0.02 0.02 -0.08 -0.03 -0.04 16 1 0.01 0.11 0.05 -0.02 0.05 0.09 -0.06 -0.04 -0.08 17 1 0.01 -0.06 -0.01 -0.01 -0.02 -0.06 -0.08 0.02 0.06 18 6 0.06 0.03 0.03 -0.04 0.03 0.11 0.11 0.06 0.03 19 1 0.32 -0.02 -0.34 -0.31 0.18 0.54 0.11 0.15 0.06 20 1 0.27 0.18 0.48 -0.26 -0.06 -0.33 0.11 0.01 0.02 21 1 -0.43 -0.05 0.07 0.49 -0.03 0.17 0.17 0.04 0.05 22 1 -0.01 0.08 -0.04 0.01 0.01 -0.05 0.04 -0.07 0.00 23 35 0.00 -0.03 0.00 0.04 -0.01 -0.02 0.04 -0.04 -0.03 10 11 12 A A A Frequencies -- 288.0605 338.1223 361.0534 Red. masses -- 3.6119 3.7069 4.9373 Frc consts -- 0.1766 0.2497 0.3792 IR Inten -- 7.8581 1.3943 1.9356 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.04 -0.06 -0.08 -0.05 0.05 0.17 2 6 0.01 -0.03 -0.01 0.01 -0.11 -0.04 -0.10 0.03 0.33 3 6 -0.00 -0.04 -0.04 0.04 -0.05 -0.03 -0.07 0.02 0.23 4 6 0.04 -0.01 0.10 -0.03 -0.05 -0.02 -0.07 -0.03 0.02 5 6 0.09 -0.03 -0.00 -0.10 -0.01 0.02 -0.09 0.00 -0.08 6 6 0.10 -0.03 -0.04 -0.08 -0.05 -0.06 -0.09 0.04 -0.01 7 1 0.14 -0.07 -0.10 -0.07 -0.06 -0.09 -0.09 0.07 -0.12 8 1 0.09 -0.04 -0.02 -0.12 -0.00 0.07 -0.04 -0.03 -0.27 9 1 -0.01 0.06 0.24 -0.05 -0.11 -0.03 0.01 -0.17 -0.23 10 7 -0.06 0.05 -0.20 -0.01 0.12 -0.04 0.00 0.09 -0.20 11 6 -0.09 0.01 -0.07 0.02 0.17 0.03 0.00 0.04 -0.09 12 8 -0.11 -0.03 0.01 -0.07 0.15 0.07 0.01 0.01 0.02 13 6 -0.16 0.04 0.04 0.25 -0.05 -0.03 0.02 -0.01 0.03 14 1 -0.30 0.01 0.03 0.50 -0.05 0.01 -0.05 -0.06 0.04 15 1 -0.11 0.05 0.06 0.40 -0.02 0.01 0.16 0.04 0.08 16 1 -0.12 0.10 0.15 0.09 -0.34 -0.16 -0.01 -0.07 0.10 17 1 -0.07 0.03 -0.15 -0.12 0.09 0.05 0.02 0.08 -0.17 18 6 0.26 -0.01 0.11 0.08 -0.10 0.08 -0.01 -0.07 -0.03 19 1 0.38 0.20 0.04 0.10 0.03 0.10 0.10 -0.24 -0.25 20 1 0.36 -0.13 0.24 0.11 -0.12 0.11 0.08 -0.30 0.01 21 1 0.26 -0.08 0.16 0.13 -0.19 0.14 -0.09 0.24 -0.25 22 1 -0.01 -0.01 0.02 -0.06 0.00 -0.05 0.16 0.13 0.10 23 35 -0.02 0.01 0.01 -0.02 0.01 0.01 0.06 -0.03 -0.04 13 14 15 A A A Frequencies -- 435.0727 451.3381 508.4616 Red. masses -- 3.2580 3.1953 1.5688 Frc consts -- 0.3634 0.3835 0.2390 IR Inten -- 7.8571 8.3126 113.7983 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.04 -0.09 0.07 0.10 0.15 0.04 0.03 0.05 2 6 0.09 -0.04 0.09 0.16 -0.04 -0.06 0.01 0.05 0.02 3 6 0.10 -0.06 0.04 0.12 -0.09 -0.09 -0.02 -0.04 -0.05 4 6 0.13 -0.11 -0.08 -0.06 -0.07 0.12 -0.02 -0.05 0.01 5 6 -0.05 0.05 0.16 -0.03 -0.04 -0.14 -0.00 -0.07 0.04 6 6 0.08 0.06 -0.13 -0.04 0.11 0.07 0.06 0.00 -0.01 7 1 0.13 0.05 -0.34 -0.15 0.23 0.18 0.06 0.04 -0.10 8 1 -0.18 0.07 0.25 -0.11 -0.06 -0.22 -0.04 -0.07 0.03 9 1 0.23 -0.23 -0.36 -0.28 -0.06 0.50 0.01 0.00 0.01 10 7 0.03 0.02 -0.02 0.03 -0.00 -0.02 -0.02 -0.01 -0.10 11 6 -0.01 0.00 -0.01 0.02 0.04 -0.02 -0.03 0.01 0.06 12 8 -0.12 -0.02 0.00 -0.12 0.02 0.00 0.01 0.02 0.02 13 6 -0.05 0.03 0.02 0.01 0.05 0.02 0.01 -0.01 -0.02 14 1 -0.15 0.01 0.01 -0.06 0.03 0.02 0.15 0.05 -0.03 15 1 -0.07 0.04 0.03 0.02 0.07 0.04 -0.05 -0.06 -0.07 16 1 -0.01 0.11 0.07 0.03 0.09 0.07 -0.01 -0.05 -0.10 17 1 -0.02 0.04 -0.13 -0.07 0.04 -0.19 -0.11 -0.28 0.87 18 6 -0.09 -0.08 -0.02 -0.07 -0.02 -0.02 -0.02 0.07 -0.03 19 1 -0.16 -0.31 -0.03 -0.20 -0.19 0.09 -0.04 0.01 -0.03 20 1 -0.16 0.01 -0.11 -0.19 0.22 -0.11 -0.03 0.07 -0.04 21 1 -0.16 0.04 -0.11 -0.15 -0.07 0.01 -0.03 0.11 -0.06 22 1 0.14 0.21 -0.05 0.10 0.06 0.12 0.04 0.01 0.04 23 35 -0.02 0.02 0.02 0.00 -0.01 -0.01 0.00 0.00 -0.00 16 17 18 A A A Frequencies -- 513.5007 554.1534 579.7328 Red. masses -- 2.4141 4.7738 4.0008 Frc consts -- 0.3750 0.8637 0.7922 IR Inten -- 51.6777 26.7468 2.3126 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.03 -0.02 0.13 -0.14 0.14 -0.07 -0.20 2 6 0.00 -0.09 -0.02 0.00 -0.09 -0.07 0.08 0.04 -0.09 3 6 0.06 0.06 0.04 -0.08 -0.07 0.13 -0.06 0.04 0.26 4 6 0.03 0.10 -0.00 0.14 -0.06 0.10 -0.05 -0.06 0.01 5 6 -0.00 0.14 -0.06 0.10 0.12 -0.07 -0.01 -0.13 -0.06 6 6 -0.08 0.02 0.01 0.07 0.23 0.08 -0.05 -0.05 0.09 7 1 -0.07 -0.04 0.11 0.03 0.20 0.31 -0.17 0.06 0.29 8 1 0.04 0.14 -0.05 -0.09 0.10 -0.14 0.01 -0.14 -0.09 9 1 -0.03 0.03 0.02 0.14 -0.07 0.11 0.00 -0.12 -0.13 10 7 0.10 0.06 -0.04 -0.13 -0.01 -0.05 0.06 0.05 -0.05 11 6 0.06 -0.06 0.05 -0.12 0.03 -0.03 0.04 0.04 -0.18 12 8 -0.05 -0.06 -0.02 0.18 0.06 0.03 -0.03 -0.07 0.05 13 6 -0.02 0.05 0.01 -0.08 -0.14 -0.05 0.03 0.06 0.01 14 1 -0.10 0.10 -0.03 0.10 -0.14 -0.02 -0.24 -0.14 0.07 15 1 -0.21 0.01 -0.05 0.10 -0.12 -0.02 0.24 0.21 0.18 16 1 0.09 0.26 0.03 -0.22 -0.40 -0.12 0.04 0.06 0.23 17 1 0.13 -0.15 0.75 -0.13 -0.05 0.10 0.09 -0.05 0.32 18 6 -0.01 -0.15 0.03 -0.04 -0.13 0.02 -0.00 0.11 -0.02 19 1 -0.01 -0.08 0.07 -0.10 -0.13 0.11 -0.07 0.12 0.07 20 1 0.01 -0.13 0.07 -0.09 0.03 0.02 -0.05 0.29 -0.01 21 1 0.04 -0.22 0.09 -0.07 -0.24 0.10 -0.02 -0.06 0.10 22 1 -0.04 0.02 -0.03 -0.05 0.09 -0.14 0.05 -0.14 -0.18 23 35 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.01 0.02 19 20 21 A A A Frequencies -- 623.2049 661.8209 678.2122 Red. masses -- 2.7745 4.2806 2.3530 Frc consts -- 0.6349 1.1047 0.6377 IR Inten -- 7.7643 3.4696 8.5449 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.03 -0.08 -0.14 0.06 -0.18 0.14 -0.06 -0.14 2 6 0.03 0.01 -0.00 -0.18 0.03 0.09 -0.03 0.03 0.18 3 6 -0.01 0.02 0.10 -0.09 -0.10 -0.04 0.07 0.01 -0.12 4 6 -0.03 -0.03 0.02 0.09 -0.10 0.06 -0.04 0.05 -0.03 5 6 -0.01 -0.05 -0.04 0.09 -0.00 -0.03 0.01 -0.01 -0.07 6 6 -0.03 -0.02 0.04 0.08 0.09 0.04 -0.03 -0.03 0.01 7 1 -0.09 0.05 0.11 0.04 0.02 0.37 -0.20 0.08 0.42 8 1 0.01 -0.06 -0.06 -0.14 0.01 0.10 -0.07 0.07 0.32 9 1 -0.02 -0.08 -0.04 0.03 0.02 0.26 -0.24 0.15 0.38 10 7 0.01 0.07 -0.12 -0.01 -0.13 -0.03 -0.00 0.01 0.02 11 6 0.00 -0.09 0.27 0.10 -0.03 0.04 -0.03 0.02 -0.02 12 8 0.01 0.05 -0.10 -0.13 -0.05 -0.03 0.04 0.02 0.02 13 6 -0.01 -0.02 0.03 0.20 0.17 0.06 -0.05 -0.05 -0.02 14 1 0.29 0.29 -0.08 0.16 0.19 0.04 -0.05 -0.07 -0.01 15 1 -0.42 -0.27 -0.26 0.10 0.14 0.02 -0.00 -0.03 0.01 16 1 0.06 0.12 -0.25 0.27 0.30 0.07 -0.09 -0.10 -0.01 17 1 0.06 0.16 -0.44 -0.06 -0.11 -0.14 -0.03 -0.01 0.11 18 6 0.01 0.03 -0.00 -0.03 0.04 0.00 -0.00 -0.03 0.04 19 1 -0.01 0.01 0.02 0.06 0.06 -0.12 0.05 -0.17 -0.10 20 1 -0.02 0.09 -0.01 0.04 -0.20 0.00 0.03 -0.27 -0.02 21 1 -0.02 -0.00 0.02 0.02 0.22 -0.12 0.01 0.25 -0.17 22 1 0.07 -0.04 -0.08 -0.12 0.01 -0.20 0.23 0.03 -0.15 23 35 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 22 23 24 A A A Frequencies -- 771.6513 803.3930 853.5493 Red. masses -- 3.8196 1.6830 3.7653 Frc consts -- 1.3400 0.6400 1.6162 IR Inten -- 9.0699 43.6368 7.6234 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.02 0.02 -0.02 0.06 0.09 -0.10 0.10 -0.08 2 6 -0.03 0.01 -0.03 -0.00 -0.00 -0.04 -0.09 0.01 -0.01 3 6 -0.13 0.07 -0.04 -0.05 0.04 0.07 0.03 0.05 -0.09 4 6 -0.18 0.14 -0.08 -0.01 -0.01 -0.08 -0.03 -0.09 0.01 5 6 0.01 -0.05 0.03 0.01 -0.08 -0.01 -0.04 -0.24 0.05 6 6 0.11 0.11 0.08 0.09 -0.01 -0.11 0.10 0.11 0.08 7 1 0.12 0.26 -0.28 -0.16 0.14 0.47 0.14 0.17 -0.25 8 1 0.19 -0.10 -0.24 -0.26 0.05 0.66 -0.14 -0.32 -0.29 9 1 0.01 0.27 -0.30 -0.11 0.09 0.15 -0.00 -0.01 0.04 10 7 -0.07 -0.10 -0.02 -0.01 0.04 -0.00 0.08 0.23 0.09 11 6 -0.00 -0.02 -0.00 0.01 -0.02 0.00 0.06 -0.01 -0.01 12 8 -0.03 -0.02 -0.01 0.01 -0.01 -0.01 0.04 -0.02 -0.00 13 6 0.09 0.08 0.02 0.02 0.01 0.00 -0.05 -0.09 -0.02 14 1 0.14 0.08 0.03 -0.00 0.01 -0.00 -0.27 -0.09 -0.06 15 1 0.13 0.08 0.02 -0.01 0.00 -0.00 -0.23 -0.07 -0.01 16 1 0.08 0.05 0.01 0.04 0.05 0.01 0.09 0.17 0.06 17 1 -0.04 -0.08 -0.06 0.05 0.05 -0.02 0.15 0.25 0.08 18 6 -0.01 -0.22 0.04 0.00 -0.05 -0.01 -0.04 -0.07 0.03 19 1 0.01 -0.09 0.07 -0.02 0.02 0.05 0.07 0.06 -0.06 20 1 0.04 -0.24 0.11 -0.00 0.04 0.03 0.06 -0.31 0.07 21 1 0.05 -0.31 0.11 -0.00 -0.18 0.08 0.08 0.02 -0.03 22 1 0.22 -0.09 -0.00 -0.10 0.20 0.15 -0.13 -0.09 -0.11 23 35 -0.01 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 25 26 27 A A A Frequencies -- 939.2147 975.4849 989.8927 Red. masses -- 3.0762 2.5291 1.5900 Frc consts -- 1.5988 1.4179 0.9180 IR Inten -- 9.2324 14.8766 2.8344 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.13 0.10 0.07 -0.09 0.04 0.05 -0.00 0.01 2 6 -0.07 -0.05 -0.06 -0.09 -0.01 -0.03 -0.04 0.01 0.04 3 6 -0.04 -0.01 0.00 0.01 -0.00 0.03 0.01 -0.02 -0.08 4 6 0.12 -0.08 -0.02 -0.01 -0.02 0.04 -0.01 0.01 0.13 5 6 -0.05 0.10 -0.04 -0.02 0.04 -0.04 -0.01 0.01 0.02 6 6 -0.04 0.07 -0.01 0.05 0.07 -0.02 -0.01 -0.04 -0.08 7 1 -0.01 0.14 -0.30 -0.03 0.17 0.08 -0.23 0.08 0.49 8 1 -0.27 0.11 0.05 -0.21 0.06 0.08 0.10 -0.04 -0.24 9 1 -0.13 -0.10 0.38 0.05 -0.11 -0.14 0.30 -0.11 -0.47 10 7 -0.13 0.13 0.04 0.14 -0.11 -0.02 -0.06 0.05 0.03 11 6 -0.02 -0.07 -0.02 0.08 0.08 0.02 0.01 -0.01 -0.01 12 8 0.06 -0.09 -0.03 -0.06 0.11 0.04 0.01 -0.02 -0.01 13 6 0.09 0.03 0.01 -0.08 -0.08 -0.02 0.04 -0.02 -0.01 14 1 -0.03 0.03 -0.01 -0.14 -0.09 -0.03 -0.12 -0.01 -0.04 15 1 -0.00 0.06 0.03 -0.11 -0.08 -0.03 -0.10 0.01 0.02 16 1 0.19 0.20 0.07 -0.09 -0.08 -0.02 0.15 0.17 0.06 17 1 -0.12 0.13 0.08 0.15 -0.10 -0.07 -0.11 0.05 0.04 18 6 -0.06 0.06 0.00 -0.10 0.02 -0.05 0.00 -0.00 -0.05 19 1 0.13 0.30 -0.14 0.13 0.56 -0.13 -0.03 0.16 0.06 20 1 0.09 -0.29 0.08 0.16 -0.32 0.23 0.03 0.10 0.06 21 1 0.13 0.11 -0.03 0.22 -0.17 0.10 0.00 -0.20 0.10 22 1 0.00 -0.21 0.14 -0.06 -0.13 0.08 0.11 0.22 0.03 23 35 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1010.0228 1013.5228 1026.5105 Red. masses -- 1.4825 1.3578 1.5089 Frc consts -- 0.8911 0.8218 0.9368 IR Inten -- 29.3631 5.4014 48.9252 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.03 0.01 0.01 0.02 0.03 -0.01 2 6 0.00 0.00 -0.02 -0.05 0.02 0.07 -0.02 0.02 0.02 3 6 0.03 0.03 -0.01 0.01 0.01 -0.03 -0.02 0.00 0.03 4 6 0.03 -0.01 0.03 0.04 -0.02 0.00 0.08 -0.01 -0.10 5 6 -0.03 -0.03 0.04 -0.01 -0.02 -0.02 -0.05 0.01 0.11 6 6 -0.01 -0.01 -0.03 -0.02 0.00 0.01 -0.02 -0.03 -0.03 7 1 -0.13 0.09 0.20 0.04 -0.02 -0.18 -0.11 0.03 0.17 8 1 0.06 -0.09 -0.25 -0.12 0.00 0.12 0.27 -0.12 -0.54 9 1 0.06 -0.02 -0.02 -0.01 -0.00 0.10 -0.22 0.18 0.55 10 7 0.05 0.01 0.01 0.02 0.02 0.01 -0.00 -0.03 -0.01 11 6 -0.07 -0.03 0.00 -0.04 -0.02 -0.00 0.03 0.01 0.01 12 8 0.01 -0.06 -0.02 0.01 -0.03 -0.01 -0.01 0.03 0.01 13 6 -0.05 0.12 0.03 -0.02 0.05 0.02 0.01 -0.03 -0.01 14 1 0.41 0.10 0.11 0.19 0.05 0.05 -0.11 -0.04 -0.03 15 1 0.32 0.04 -0.02 0.14 0.02 -0.01 -0.08 -0.01 0.01 16 1 -0.31 -0.36 -0.13 -0.14 -0.16 -0.06 0.06 0.07 0.03 17 1 0.20 0.03 0.00 0.11 0.03 -0.00 -0.01 -0.03 -0.02 18 6 -0.05 -0.00 0.02 0.02 -0.02 -0.10 -0.00 -0.02 -0.04 19 1 0.08 0.09 -0.11 -0.08 0.26 0.15 -0.02 0.13 0.05 20 1 0.04 -0.24 0.05 0.04 0.27 0.11 0.03 0.06 0.06 21 1 0.09 0.09 -0.04 -0.02 -0.43 0.20 0.01 -0.17 0.08 22 1 -0.27 0.20 0.15 0.52 -0.16 -0.26 0.03 0.21 0.03 23 35 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 31 32 33 A A A Frequencies -- 1047.1450 1059.6960 1069.2438 Red. masses -- 1.7915 1.7476 1.4756 Frc consts -- 1.1574 1.1563 0.9940 IR Inten -- 28.7833 10.3182 44.7441 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.10 -0.03 -0.00 0.00 -0.00 -0.03 0.10 0.03 2 6 -0.00 0.04 0.00 -0.00 0.00 0.00 0.05 -0.01 -0.10 3 6 -0.01 0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.03 4 6 0.08 0.01 0.04 -0.00 -0.00 0.00 0.03 0.01 0.01 5 6 0.05 -0.07 -0.05 0.00 -0.00 -0.00 0.01 -0.02 0.02 6 6 -0.14 -0.07 0.08 0.00 0.00 0.00 -0.04 -0.05 -0.03 7 1 -0.01 -0.09 -0.45 0.01 -0.00 -0.00 -0.09 -0.03 0.09 8 1 0.07 0.01 0.34 0.00 0.00 0.01 0.13 -0.02 0.03 9 1 0.16 0.14 0.01 -0.00 -0.02 -0.02 0.07 0.04 -0.03 10 7 -0.02 -0.02 -0.00 -0.01 0.01 -0.02 -0.02 -0.01 -0.01 11 6 0.01 0.00 -0.00 0.00 -0.06 0.18 0.00 -0.00 0.00 12 8 -0.00 0.01 0.01 0.00 0.02 -0.03 -0.00 0.01 0.00 13 6 0.01 -0.02 -0.00 0.00 0.04 -0.16 0.01 -0.00 -0.00 14 1 -0.06 -0.01 -0.02 -0.35 -0.48 0.05 -0.03 -0.01 -0.01 15 1 -0.05 -0.01 0.00 0.43 0.41 0.27 -0.01 0.01 0.01 16 1 0.06 0.06 0.02 -0.09 -0.13 0.35 0.02 0.02 0.01 17 1 -0.02 -0.02 -0.01 0.01 0.01 -0.03 -0.03 -0.01 -0.01 18 6 -0.04 -0.03 -0.02 0.00 -0.00 -0.00 -0.08 0.01 0.06 19 1 0.03 0.19 -0.02 -0.00 0.00 0.00 0.13 0.06 -0.19 20 1 0.06 -0.12 0.11 0.00 0.01 0.00 0.04 -0.39 0.05 21 1 0.08 -0.15 0.06 -0.00 -0.01 0.00 0.14 0.22 -0.09 22 1 -0.22 0.59 0.20 -0.01 0.00 0.00 0.72 -0.09 -0.32 23 35 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 34 35 36 A A A Frequencies -- 1116.3436 1198.6973 1207.9723 Red. masses -- 1.8310 1.4205 1.7253 Frc consts -- 1.3444 1.2026 1.4833 IR Inten -- 4.4158 7.2684 14.5044 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.03 -0.03 -0.00 -0.01 0.00 0.05 -0.00 2 6 -0.04 0.04 -0.04 -0.02 -0.12 0.03 0.03 0.19 -0.01 3 6 -0.08 0.07 -0.03 0.05 -0.04 0.03 -0.01 0.02 -0.02 4 6 0.15 0.02 0.06 -0.01 0.05 -0.01 0.01 -0.08 0.03 5 6 -0.04 -0.07 -0.01 0.04 -0.05 0.02 0.03 0.04 0.01 6 6 -0.07 0.02 -0.05 -0.02 0.05 -0.03 -0.04 -0.04 -0.04 7 1 -0.29 0.35 -0.10 -0.34 0.62 -0.21 -0.18 0.17 -0.03 8 1 -0.30 -0.09 -0.06 0.55 0.01 0.22 0.40 0.08 0.15 9 1 0.38 0.39 0.03 -0.01 0.04 -0.02 -0.17 -0.43 0.03 10 7 0.04 -0.04 -0.00 -0.02 0.00 -0.00 0.00 -0.01 -0.00 11 6 0.02 0.01 0.01 0.01 -0.00 -0.00 -0.03 -0.00 -0.00 12 8 -0.01 0.02 0.01 0.00 -0.01 -0.00 0.00 0.01 0.00 13 6 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.01 -0.01 -0.00 14 1 -0.03 -0.03 -0.00 0.01 0.00 0.01 -0.01 0.01 -0.01 15 1 -0.02 -0.01 -0.00 0.01 -0.00 -0.01 -0.02 0.01 0.02 16 1 -0.01 -0.01 0.01 -0.02 -0.03 -0.01 0.05 0.05 0.02 17 1 0.14 -0.03 -0.00 -0.14 -0.01 0.00 0.10 0.00 -0.00 18 6 0.07 -0.03 0.05 0.00 0.06 -0.02 -0.01 -0.09 0.01 19 1 -0.06 -0.38 0.08 0.01 0.13 -0.01 -0.04 -0.09 0.05 20 1 -0.09 0.12 -0.15 -0.01 0.09 -0.02 0.05 -0.12 0.10 21 1 -0.14 0.10 -0.05 -0.01 0.04 -0.01 0.06 -0.12 0.04 22 1 0.03 -0.24 -0.02 -0.08 -0.13 -0.02 -0.28 -0.57 -0.02 23 35 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 37 38 39 A A A Frequencies -- 1212.6758 1253.8125 1309.0962 Red. masses -- 2.4348 2.3746 2.1226 Frc consts -- 2.1096 2.1994 2.1431 IR Inten -- 71.3649 345.0932 237.6165 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 -0.03 0.01 0.03 -0.00 0.03 0.03 0.01 2 6 0.15 0.05 0.07 0.02 0.07 0.00 0.06 0.01 0.03 3 6 0.16 0.02 0.06 0.02 -0.03 0.02 -0.12 -0.21 -0.00 4 6 0.03 0.10 -0.00 0.01 0.02 -0.00 -0.06 -0.03 -0.03 5 6 -0.06 -0.07 -0.01 -0.02 0.01 -0.01 0.01 0.05 -0.01 6 6 0.02 0.02 -0.01 -0.01 -0.02 -0.01 -0.03 0.01 -0.03 7 1 0.01 0.02 0.04 0.02 -0.08 0.04 0.05 -0.16 0.07 8 1 -0.39 -0.11 -0.12 -0.11 -0.00 -0.04 0.19 0.08 0.06 9 1 0.19 0.38 -0.02 0.08 0.16 0.01 0.32 0.74 0.01 10 7 -0.08 -0.06 -0.03 -0.11 0.04 0.01 0.10 0.09 0.02 11 6 -0.12 -0.02 -0.01 0.29 0.01 0.01 -0.03 0.02 0.01 12 8 0.02 0.00 0.00 -0.02 -0.05 -0.02 0.01 -0.02 -0.01 13 6 0.07 -0.01 -0.00 -0.09 0.03 0.01 -0.01 -0.01 -0.00 14 1 -0.05 0.05 -0.04 0.05 -0.11 0.09 0.01 0.01 -0.00 15 1 -0.04 0.06 0.06 0.08 -0.13 -0.15 0.01 0.02 0.02 16 1 0.16 0.17 0.06 -0.30 -0.36 -0.17 0.01 0.03 0.02 17 1 -0.18 -0.07 -0.05 -0.65 -0.01 0.00 0.17 0.11 -0.02 18 6 -0.07 -0.02 -0.04 -0.01 -0.03 -0.01 -0.03 0.01 -0.02 19 1 0.03 0.26 -0.05 -0.03 0.03 0.05 -0.02 0.03 -0.02 20 1 0.10 -0.09 0.22 0.04 -0.03 0.08 0.05 -0.04 0.09 21 1 0.20 -0.07 0.03 0.03 -0.02 -0.00 0.09 -0.04 0.03 22 1 -0.28 -0.36 -0.02 -0.13 -0.24 -0.01 -0.14 -0.28 0.01 23 35 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 40 41 42 A A A Frequencies -- 1381.1937 1396.5020 1397.5262 Red. masses -- 2.3773 1.1927 1.2709 Frc consts -- 2.6721 1.3704 1.4625 IR Inten -- 73.7426 3.9418 59.4148 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.22 0.01 0.03 0.04 0.00 0.00 0.00 0.00 2 6 -0.10 -0.16 0.03 -0.02 -0.04 0.00 -0.02 0.01 -0.01 3 6 0.05 0.05 0.00 -0.02 0.02 -0.01 0.01 -0.01 0.01 4 6 0.02 0.04 0.01 0.00 -0.01 0.00 0.00 0.01 -0.00 5 6 -0.04 -0.02 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 6 6 -0.03 -0.06 -0.02 -0.01 -0.01 -0.01 0.01 -0.01 0.01 7 1 0.13 -0.38 0.14 0.02 -0.08 0.03 -0.01 0.02 -0.01 8 1 -0.08 -0.03 -0.02 -0.01 -0.00 -0.00 -0.03 0.00 -0.01 9 1 -0.01 -0.05 -0.01 0.00 -0.02 -0.00 -0.01 -0.01 0.00 10 7 -0.01 -0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 11 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.04 0.00 0.01 12 8 -0.00 0.01 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 13 6 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.11 -0.10 -0.02 14 1 0.02 0.03 -0.01 -0.02 -0.03 0.02 0.39 0.40 -0.17 15 1 0.02 0.02 0.03 -0.03 -0.02 -0.03 0.46 0.27 0.36 16 1 0.02 0.03 0.01 -0.01 -0.02 0.01 0.18 0.41 -0.01 17 1 0.06 -0.03 0.02 0.08 0.00 0.01 -0.10 -0.00 -0.00 18 6 0.03 0.07 -0.01 -0.01 -0.10 0.01 0.00 -0.01 0.00 19 1 0.00 0.01 -0.01 0.06 0.33 0.08 -0.01 0.03 0.04 20 1 -0.05 -0.13 -0.22 -0.05 0.58 0.25 0.00 0.04 0.03 21 1 -0.23 -0.14 0.11 0.23 0.49 -0.37 -0.01 0.06 -0.05 22 1 -0.32 -0.65 -0.00 -0.04 -0.11 0.00 0.01 0.02 0.00 23 35 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 44 45 A A A Frequencies -- 1429.8483 1450.4624 1457.4892 Red. masses -- 2.7537 1.4229 1.1365 Frc consts -- 3.3171 1.7637 1.4224 IR Inten -- 350.8064 42.4949 68.8621 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.00 0.01 -0.05 0.01 -0.00 0.01 -0.00 2 6 0.13 -0.08 0.09 -0.03 0.04 -0.03 0.01 -0.01 0.02 3 6 -0.06 0.19 -0.07 0.04 0.03 0.02 -0.02 0.02 -0.01 4 6 -0.03 -0.14 0.02 0.02 -0.03 0.02 -0.02 -0.02 -0.01 5 6 0.05 -0.03 0.03 -0.09 -0.05 -0.03 0.05 0.02 0.02 6 6 -0.09 0.14 -0.07 -0.02 0.10 -0.02 -0.01 -0.03 -0.00 7 1 0.15 -0.32 0.12 0.22 -0.32 0.14 -0.07 0.08 -0.04 8 1 0.33 -0.01 0.12 0.47 0.01 0.19 -0.16 -0.00 -0.07 9 1 0.14 0.17 0.04 0.11 0.12 0.02 -0.02 -0.01 0.01 10 7 -0.08 -0.03 -0.01 0.02 -0.01 -0.00 0.02 0.00 0.00 11 6 0.08 -0.01 -0.01 -0.02 0.01 0.01 0.00 0.03 0.01 12 8 -0.01 0.02 0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.01 13 6 -0.04 -0.01 -0.00 0.03 -0.01 -0.00 0.04 -0.02 -0.01 14 1 0.11 -0.04 0.03 -0.07 0.19 -0.11 -0.08 0.39 -0.22 15 1 0.18 -0.05 -0.03 -0.17 0.16 0.16 -0.35 0.33 0.33 16 1 0.05 0.15 -0.03 -0.08 -0.18 0.02 -0.17 -0.37 0.09 17 1 0.27 -0.01 0.04 -0.21 -0.03 -0.02 -0.15 -0.01 -0.01 18 6 -0.03 0.03 0.01 0.03 -0.03 0.00 -0.01 -0.01 0.02 19 1 0.23 -0.01 -0.36 -0.09 0.20 0.26 0.21 0.05 -0.25 20 1 -0.13 0.11 -0.14 0.03 -0.14 -0.04 -0.16 0.12 -0.18 21 1 0.26 -0.22 0.17 -0.35 0.12 -0.12 0.11 -0.10 0.08 22 1 -0.02 -0.05 0.00 0.05 0.04 0.02 -0.02 -0.03 -0.01 23 35 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1473.3790 1475.5955 1476.7638 Red. masses -- 1.1518 1.3999 1.1608 Frc consts -- 1.4731 1.7960 1.4916 IR Inten -- 64.7488 132.3998 114.1499 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 -0.00 -0.00 2 6 0.03 -0.04 0.01 -0.07 0.05 -0.02 0.02 0.02 0.01 3 6 -0.02 0.02 -0.01 0.04 -0.06 0.02 -0.00 0.01 0.00 4 6 -0.01 -0.01 0.00 0.05 0.05 0.01 -0.03 -0.04 -0.01 5 6 0.02 0.00 0.01 -0.10 -0.03 -0.04 0.06 0.02 0.02 6 6 -0.01 0.00 -0.00 0.03 0.02 0.01 -0.02 -0.02 -0.00 7 1 -0.02 0.02 -0.01 0.11 -0.10 0.06 -0.07 0.07 -0.04 8 1 -0.05 -0.01 -0.02 0.23 0.01 0.10 -0.13 0.00 -0.06 9 1 -0.01 -0.03 -0.01 -0.00 -0.04 0.01 0.02 0.08 0.00 10 7 -0.03 -0.00 0.00 -0.00 0.00 0.00 0.03 0.00 0.00 11 6 0.04 -0.00 -0.02 -0.00 0.00 -0.01 -0.02 0.01 -0.01 12 8 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.01 -0.00 -0.04 -0.02 0.01 -0.03 -0.02 0.01 -0.02 14 1 0.39 0.02 0.03 0.36 -0.15 0.11 0.33 -0.22 0.15 15 1 -0.36 0.11 0.08 -0.19 -0.04 -0.07 -0.09 -0.11 -0.13 16 1 -0.07 -0.12 0.51 0.02 0.05 0.41 0.06 0.14 0.36 17 1 0.18 0.02 -0.00 -0.05 0.00 -0.01 -0.18 -0.02 -0.00 18 6 -0.00 0.04 -0.04 -0.02 -0.01 0.03 0.02 -0.05 0.03 19 1 -0.28 -0.16 0.26 0.22 -0.22 -0.37 0.17 0.44 0.01 20 1 0.25 -0.14 0.33 -0.16 0.28 -0.12 -0.18 -0.09 -0.34 21 1 0.03 0.08 -0.06 0.34 -0.13 0.12 -0.40 0.02 -0.04 22 1 -0.01 -0.00 -0.00 0.02 0.02 0.01 -0.01 -0.01 -0.01 23 35 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1538.5053 1574.0491 1625.4904 Red. masses -- 1.5644 3.3992 5.1971 Frc consts -- 2.1817 4.9621 8.0906 IR Inten -- 424.9516 45.3570 113.9676 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.01 0.02 0.02 0.01 0.04 -0.05 0.03 2 6 0.02 0.03 0.00 -0.18 0.04 -0.08 -0.13 0.10 -0.07 3 6 0.04 -0.07 0.01 0.24 0.08 0.07 0.13 -0.19 0.08 4 6 0.01 0.02 -0.00 -0.15 -0.24 -0.02 -0.04 0.13 -0.05 5 6 -0.06 0.02 -0.03 0.07 0.11 0.01 0.30 -0.13 0.14 6 6 0.05 -0.04 0.03 0.02 -0.06 0.02 -0.25 0.21 -0.14 7 1 -0.01 0.10 -0.02 -0.09 0.15 -0.06 0.06 -0.44 0.10 8 1 0.05 0.03 0.01 0.00 0.11 -0.03 -0.37 -0.24 -0.11 9 1 0.03 0.06 -0.01 0.32 0.68 0.02 -0.23 -0.19 -0.07 10 7 -0.13 0.01 -0.01 -0.04 -0.02 -0.01 -0.04 0.02 -0.00 11 6 0.08 -0.05 -0.02 -0.02 -0.05 -0.02 0.01 -0.06 -0.03 12 8 -0.02 0.04 0.02 -0.00 0.03 0.01 -0.01 0.04 0.02 13 6 0.00 -0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.00 14 1 -0.04 0.12 -0.06 0.01 0.01 0.00 -0.01 0.03 -0.01 15 1 -0.06 0.08 0.08 -0.01 0.01 0.00 -0.02 0.02 0.02 16 1 -0.07 -0.12 -0.04 0.00 -0.01 0.00 -0.02 -0.05 -0.01 17 1 0.80 0.07 0.09 0.00 -0.02 0.01 0.28 0.05 0.04 18 6 0.01 -0.03 0.02 0.02 -0.00 0.00 0.01 -0.02 0.01 19 1 0.11 0.26 -0.01 -0.06 -0.32 -0.02 0.01 -0.10 -0.02 20 1 -0.13 -0.03 -0.23 0.04 0.12 0.10 -0.03 0.07 -0.03 21 1 -0.25 0.03 -0.03 0.18 -0.01 0.03 0.01 0.00 0.00 22 1 -0.00 0.02 -0.00 0.05 0.07 -0.00 0.04 -0.06 0.02 23 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 52 53 54 A A A Frequencies -- 1716.4245 3021.0376 3045.6806 Red. masses -- 6.6784 1.0441 1.0385 Frc consts -- 11.5923 5.6144 5.6760 IR Inten -- 394.7441 5.6881 0.7822 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 -0.05 0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 0.09 0.01 0.03 -0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 -0.03 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 0.03 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.02 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 1 -0.00 -0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 8 1 -0.04 -0.02 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 9 1 -0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 7 -0.10 -0.06 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 -0.01 0.54 0.19 -0.00 0.00 -0.00 0.00 0.00 0.00 12 8 0.04 -0.32 -0.12 -0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 -0.02 -0.05 -0.02 0.00 0.00 -0.00 -0.02 -0.05 0.00 14 1 -0.09 -0.17 0.03 -0.00 -0.00 0.00 -0.08 0.23 0.51 15 1 -0.02 -0.11 -0.09 -0.00 -0.00 0.00 0.01 0.52 -0.51 16 1 0.09 0.18 0.04 -0.00 0.00 0.00 0.33 -0.19 -0.00 17 1 0.65 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 0.01 -0.00 0.00 -0.01 -0.05 -0.02 0.00 -0.00 -0.00 19 1 -0.01 -0.03 0.02 -0.23 0.06 -0.18 0.00 -0.00 0.00 20 1 0.00 0.01 0.00 0.41 0.10 -0.24 -0.00 -0.00 0.00 21 1 -0.01 0.02 -0.01 -0.04 0.46 0.68 -0.00 0.00 0.00 22 1 0.01 -0.00 0.00 0.01 -0.01 0.03 -0.00 0.00 -0.00 23 35 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3071.5853 3076.6980 3105.8834 Red. masses -- 1.0931 1.0820 1.0992 Frc consts -- 6.0764 6.0349 6.2473 IR Inten -- 1.8809 36.1048 3.9599 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.03 0.02 -0.07 -0.00 0.00 -0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 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 1 -0.00 -0.00 0.00 -0.02 -0.01 -0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 7 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.09 14 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.11 0.33 0.66 15 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.47 0.43 16 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.13 -0.07 -0.02 17 1 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 -0.04 0.00 0.08 0.00 0.00 -0.00 -0.00 0.00 -0.00 19 1 -0.16 0.05 -0.10 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 1 0.70 0.20 -0.38 -0.04 -0.01 0.02 -0.00 -0.00 0.00 21 1 0.01 -0.31 -0.43 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 1 0.01 -0.01 0.03 0.37 -0.20 0.90 0.00 -0.00 0.00 23 35 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3139.8670 3154.9409 3209.5490 Red. masses -- 1.0991 1.1022 1.0891 Frc consts -- 6.3844 6.4638 6.6102 IR Inten -- 5.6320 7.5564 3.9392 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 5 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.06 0.01 6 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.05 0.03 0.01 7 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.59 -0.38 -0.15 8 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.67 -0.14 9 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.10 -0.06 0.06 10 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 6 -0.00 0.00 0.00 -0.07 0.06 0.01 0.00 -0.00 -0.00 14 1 0.00 -0.00 -0.00 0.04 -0.14 -0.31 -0.00 0.00 0.00 15 1 -0.00 0.00 -0.00 -0.02 -0.13 0.14 0.00 -0.00 0.00 16 1 0.00 -0.00 -0.00 0.80 -0.45 -0.00 -0.00 0.00 -0.00 17 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 -0.08 0.01 -0.04 0.00 -0.00 0.00 -0.00 -0.00 -0.00 19 1 0.73 -0.22 0.54 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 1 0.25 0.07 -0.16 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 1 -0.02 0.08 0.11 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 -0.00 0.02 -0.00 0.00 -0.00 -0.01 0.01 -0.01 23 35 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3221.1057 3233.3033 3615.3693 Red. masses -- 1.0970 1.0931 1.0776 Frc consts -- 6.7061 6.7328 8.2984 IR Inten -- 1.4255 3.9379 83.3024 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.01 -0.01 -0.07 0.03 -0.04 0.00 0.00 -0.00 5 6 0.01 -0.06 0.01 0.00 0.02 -0.00 -0.00 -0.00 -0.00 6 6 -0.05 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.57 0.36 0.14 -0.06 -0.04 -0.02 -0.00 -0.00 -0.00 8 1 -0.03 0.66 -0.14 0.01 -0.27 0.05 0.00 0.00 -0.00 9 1 0.19 -0.11 0.12 0.74 -0.40 0.45 0.00 -0.00 0.00 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.07 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 14 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 15 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 16 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 17 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.09 0.96 0.26 18 6 -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 21 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 1 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 23 35 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 35 and mass 78.91834 Molecular mass: 228.00240 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1159.066935 5297.399448 6079.207847 X 0.999449 0.028915 0.016314 Y -0.028536 0.999328 -0.023015 Z -0.016969 0.022537 0.999602 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07473 0.01635 0.01425 Rotational constants (GHZ): 1.55706 0.34068 0.29687 Zero-point vibrational energy 480194.9 (Joules/Mol) 114.76934 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.61 89.29 107.07 123.94 136.47 (Kelvin) 218.67 247.47 255.13 400.47 414.45 486.48 519.48 625.97 649.37 731.56 738.81 797.30 834.11 896.65 952.21 975.80 1110.23 1155.90 1228.07 1351.32 1403.51 1424.23 1453.20 1458.23 1476.92 1506.61 1524.67 1538.40 1606.17 1724.66 1738.00 1744.77 1803.96 1883.50 1987.23 2009.25 2010.73 2057.23 2086.89 2097.00 2119.86 2123.05 2124.73 2213.57 2264.71 2338.72 2469.55 4346.60 4382.06 4419.33 4426.68 4468.67 4517.57 4539.26 4617.83 4634.45 4652.00 5201.71 Zero-point correction= 0.182897 (Hartree/Particle) Thermal correction to Energy= 0.195564 Thermal correction to Enthalpy= 0.196508 Thermal correction to Gibbs Free Energy= 0.142115 Sum of electronic and zero-point Energies= -3053.464302 Sum of electronic and thermal Energies= -3053.451635 Sum of electronic and thermal Enthalpies= -3053.450691 Sum of electronic and thermal Free Energies= -3053.505084 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.718 45.583 114.480 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.175 Rotational 0.889 2.981 31.990 Vibrational 120.941 39.622 40.315 Vibration 1 0.595 1.979 4.970 Vibration 2 0.597 1.972 4.391 Vibration 3 0.599 1.966 4.033 Vibration 4 0.601 1.959 3.746 Vibration 5 0.603 1.953 3.558 Vibration 6 0.619 1.900 2.647 Vibration 7 0.626 1.877 2.413 Vibration 8 0.628 1.870 2.356 Vibration 9 0.679 1.714 1.544 Vibration 10 0.685 1.696 1.485 Vibration 11 0.718 1.599 1.221 Vibration 12 0.735 1.552 1.118 Vibration 13 0.796 1.394 0.842 Vibration 14 0.810 1.358 0.792 Vibration 15 0.864 1.231 0.637 Vibration 16 0.869 1.220 0.625 Vibration 17 0.910 1.131 0.536 Vibration 18 0.936 1.075 0.486 Q Log10(Q) Ln(Q) Total Bot 0.428212D-65 -65.368341 -150.516168 Total V=0 0.573025D+19 18.758173 43.192290 Vib (Bot) 0.144691D-79 -79.839559 -183.837378 Vib (Bot) 1 0.446701D+01 0.650017 1.496719 Vib (Bot) 2 0.332681D+01 0.522027 1.202013 Vib (Bot) 3 0.276979D+01 0.442447 1.018771 Vib (Bot) 4 0.238832D+01 0.378093 0.870590 Vib (Bot) 5 0.216585D+01 0.335628 0.772812 Vib (Bot) 6 0.133338D+01 0.124954 0.287716 Vib (Bot) 7 0.117087D+01 0.068508 0.157746 Vib (Bot) 8 0.113371D+01 0.054502 0.125495 Vib (Bot) 9 0.691339D+00 -0.160309 -0.369125 Vib (Bot) 10 0.664564D+00 -0.177463 -0.408623 Vib (Bot) 11 0.549815D+00 -0.259783 -0.598173 Vib (Bot) 12 0.507298D+00 -0.294737 -0.678657 Vib (Bot) 13 0.398892D+00 -0.399145 -0.919066 Vib (Bot) 14 0.379540D+00 -0.420743 -0.968796 Vib (Bot) 15 0.320800D+00 -0.493766 -1.136937 Vib (Bot) 16 0.316209D+00 -0.500026 -1.151353 Vib (Bot) 17 0.282063D+00 -0.549655 -1.265627 Vib (Bot) 18 0.262919D+00 -0.580178 -1.335910 Vib (V=0) 0.193622D+05 4.286956 9.871080 Vib (V=0) 1 0.499490D+01 0.698527 1.608418 Vib (V=0) 2 0.386417D+01 0.587056 1.351747 Vib (V=0) 3 0.331456D+01 0.520425 1.198324 Vib (V=0) 4 0.294010D+01 0.468362 1.078443 Vib (V=0) 5 0.272281D+01 0.435018 1.001666 Vib (V=0) 6 0.192404D+01 0.284215 0.654429 Vib (V=0) 7 0.177316D+01 0.248748 0.572763 Vib (V=0) 8 0.173907D+01 0.240317 0.553351 Vib (V=0) 9 0.135320D+01 0.131362 0.302472 Vib (V=0) 10 0.133165D+01 0.124391 0.286421 Vib (V=0) 11 0.124317D+01 0.094529 0.217662 Vib (V=0) 12 0.121229D+01 0.083605 0.192508 Vib (V=0) 13 0.113962D+01 0.056760 0.130695 Vib (V=0) 14 0.112773D+01 0.052207 0.120211 Vib (V=0) 15 0.109406D+01 0.039043 0.089900 Vib (V=0) 16 0.109160D+01 0.038063 0.087642 Vib (V=0) 17 0.107407D+01 0.031034 0.071458 Vib (V=0) 18 0.106491D+01 0.027314 0.062893 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.135320D+09 8.131363 18.723155 Rotational 0.218703D+07 6.339855 14.598055 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017106 0.000039187 0.000013062 2 6 0.000020698 -0.000005991 -0.000005417 3 6 -0.000021487 -0.000015534 0.000009975 4 6 0.000024061 0.000012476 -0.000035102 5 6 -0.000004561 0.000013513 0.000035043 6 6 -0.000001542 0.000009191 -0.000010538 7 1 -0.000000495 0.000015370 -0.000000076 8 1 -0.000000173 0.000027691 -0.000007778 9 1 -0.000006562 0.000023314 0.000008846 10 7 -0.000013474 0.000018984 -0.000019347 11 6 0.000009524 -0.000023355 -0.000000612 12 8 0.000007250 0.000015199 -0.000005412 13 6 0.000029646 0.000001238 0.000011487 14 1 -0.000004057 -0.000007340 0.000003073 15 1 0.000001695 -0.000014835 -0.000006995 16 1 -0.000002021 0.000002887 0.000002646 17 1 -0.000003186 -0.000014411 0.000001812 18 6 -0.000017027 -0.000033253 0.000007616 19 1 0.000004473 -0.000017818 -0.000001114 20 1 0.000006288 -0.000008719 -0.000002305 21 1 -0.000002994 -0.000012860 0.000002257 22 1 0.000003061 -0.000011318 -0.000000529 23 35 -0.000012012 -0.000013614 -0.000000591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039187 RMS 0.000014571 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026307 RMS 0.000006101 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 --- 0.00042 0.00186 0.00478 0.00513 0.00742 Eigenvalues --- 0.00923 0.01230 0.01636 0.01792 0.02027 Eigenvalues --- 0.02173 0.02410 0.02952 0.03178 0.04029 Eigenvalues --- 0.04623 0.05239 0.05375 0.05603 0.05623 Eigenvalues --- 0.09258 0.10916 0.11294 0.12086 0.12155 Eigenvalues --- 0.12270 0.12633 0.12941 0.13587 0.13768 Eigenvalues --- 0.14053 0.14143 0.15410 0.17948 0.18449 Eigenvalues --- 0.19910 0.20377 0.21620 0.21894 0.23331 Eigenvalues --- 0.25690 0.28922 0.29989 0.32515 0.32876 Eigenvalues --- 0.33462 0.33861 0.33992 0.34248 0.34496 Eigenvalues --- 0.34883 0.35103 0.36227 0.36423 0.36544 Eigenvalues --- 0.36839 0.37751 0.40721 0.45226 0.46855 Eigenvalues --- 0.48436 0.53359 0.78677 Angle between quadratic step and forces= 74.59 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00076070 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79395 -0.00000 0.00000 -0.00000 -0.00000 2.79395 R2 2.77704 0.00001 0.00000 0.00003 0.00003 2.77707 R3 2.06451 0.00001 0.00000 0.00006 0.00006 2.06458 R4 3.81970 -0.00001 0.00000 -0.00024 -0.00024 3.81945 R5 2.61223 -0.00001 0.00000 -0.00003 -0.00003 2.61220 R6 2.80863 0.00001 0.00000 0.00003 0.00003 2.80866 R7 2.66314 0.00001 0.00000 0.00008 0.00008 2.66322 R8 2.64631 -0.00000 0.00000 -0.00004 -0.00004 2.64628 R9 2.66266 -0.00002 0.00000 -0.00008 -0.00008 2.66257 R10 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R11 2.56181 0.00001 0.00000 0.00003 0.00003 2.56184 R12 2.04256 0.00000 0.00000 0.00001 0.00001 2.04257 R13 2.04401 0.00000 0.00000 -0.00000 -0.00000 2.04400 R14 2.61039 0.00003 0.00000 0.00010 0.00010 2.61049 R15 1.90789 -0.00000 0.00000 -0.00001 -0.00001 1.90788 R16 2.30762 -0.00000 0.00000 -0.00003 -0.00003 2.30759 R17 2.84613 0.00002 0.00000 0.00004 0.00004 2.84617 R18 2.06202 -0.00000 0.00000 0.00001 0.00001 2.06203 R19 2.06518 0.00001 0.00000 0.00001 0.00001 2.06520 R20 2.05363 -0.00001 0.00000 -0.00003 -0.00003 2.05361 R21 2.05539 -0.00000 0.00000 -0.00000 -0.00000 2.05539 R22 2.06565 -0.00001 0.00000 -0.00007 -0.00007 2.06558 R23 2.07106 0.00000 0.00000 0.00004 0.00004 2.07109 A1 2.07557 -0.00001 0.00000 -0.00003 -0.00003 2.07554 A2 1.92611 -0.00000 0.00000 -0.00028 -0.00028 1.92583 A3 1.88409 0.00002 0.00000 0.00048 0.00048 1.88457 A4 1.93760 0.00000 0.00000 -0.00026 -0.00026 1.93733 A5 1.82919 -0.00001 0.00000 0.00015 0.00015 1.82934 A6 1.78464 -0.00000 0.00000 0.00002 0.00002 1.78465 A7 2.06607 0.00001 0.00000 0.00003 0.00003 2.06610 A8 2.07798 -0.00000 0.00000 -0.00003 -0.00003 2.07795 A9 2.13898 -0.00000 0.00000 0.00000 0.00000 2.13898 A10 2.08883 0.00000 0.00000 -0.00001 -0.00001 2.08882 A11 2.10995 0.00000 0.00000 0.00005 0.00005 2.11001 A12 2.08420 -0.00000 0.00000 -0.00005 -0.00005 2.08414 A13 2.15272 -0.00001 0.00000 -0.00003 -0.00003 2.15269 A14 2.06079 -0.00001 0.00000 -0.00008 -0.00008 2.06071 A15 2.06952 0.00001 0.00000 0.00011 0.00011 2.06963 A16 2.08138 0.00001 0.00000 0.00002 0.00002 2.08140 A17 2.08386 0.00000 0.00000 0.00006 0.00006 2.08392 A18 2.11693 -0.00001 0.00000 -0.00008 -0.00008 2.11686 A19 2.09786 0.00000 0.00000 0.00001 0.00001 2.09787 A20 2.05398 0.00000 0.00000 0.00001 0.00001 2.05399 A21 2.13126 -0.00000 0.00000 -0.00002 -0.00002 2.13124 A22 2.16082 0.00000 0.00000 -0.00001 -0.00001 2.16082 A23 2.06083 0.00000 0.00000 0.00002 0.00002 2.06085 A24 2.05207 -0.00000 0.00000 -0.00006 -0.00006 2.05201 A25 2.11941 -0.00000 0.00000 -0.00001 -0.00001 2.11940 A26 2.00491 0.00000 0.00000 -0.00005 -0.00005 2.00487 A27 2.15879 0.00000 0.00000 0.00007 0.00007 2.15886 A28 1.94054 0.00000 0.00000 -0.00010 -0.00010 1.94044 A29 1.91261 -0.00001 0.00000 -0.00001 -0.00001 1.91260 A30 1.90475 0.00002 0.00000 0.00013 0.00013 1.90488 A31 1.88410 0.00000 0.00000 -0.00004 -0.00004 1.88406 A32 1.91739 -0.00000 0.00000 -0.00000 -0.00000 1.91738 A33 1.90408 -0.00000 0.00000 0.00003 0.00003 1.90411 A34 1.95082 -0.00000 0.00000 -0.00004 -0.00004 1.95077 A35 1.92240 0.00000 0.00000 0.00017 0.00017 1.92257 A36 1.93369 -0.00001 0.00000 -0.00022 -0.00022 1.93347 A37 1.90834 0.00000 0.00000 0.00008 0.00008 1.90841 A38 1.87895 0.00000 0.00000 -0.00003 -0.00003 1.87892 A39 1.86722 0.00000 0.00000 0.00005 0.00005 1.86727 D1 0.05867 0.00000 0.00000 -0.00029 -0.00029 0.05838 D2 -3.06484 0.00000 0.00000 -0.00039 -0.00039 -3.06523 D3 2.32664 -0.00000 0.00000 -0.00100 -0.00100 2.32564 D4 -0.79688 -0.00001 0.00000 -0.00110 -0.00110 -0.79798 D5 -2.01947 -0.00000 0.00000 -0.00087 -0.00087 -2.02034 D6 1.14019 -0.00000 0.00000 -0.00096 -0.00096 1.13923 D7 -0.04371 -0.00001 0.00000 0.00003 0.00003 -0.04368 D8 3.11184 -0.00001 0.00000 0.00002 0.00002 3.11186 D9 -2.30646 0.00000 0.00000 0.00075 0.00075 -2.30572 D10 0.84908 0.00000 0.00000 0.00074 0.00074 0.84982 D11 2.06253 0.00001 0.00000 0.00076 0.00076 2.06329 D12 -1.06511 0.00001 0.00000 0.00075 0.00075 -1.06435 D13 -0.00335 0.00000 0.00000 0.00050 0.00050 -0.00285 D14 3.11639 0.00000 0.00000 0.00010 0.00010 3.11650 D15 3.11949 0.00000 0.00000 0.00060 0.00060 3.12009 D16 -0.04394 0.00000 0.00000 0.00020 0.00020 -0.04374 D17 0.21551 -0.00000 0.00000 0.00150 0.00150 0.21701 D18 2.34064 0.00001 0.00000 0.00168 0.00168 2.34233 D19 -1.88007 0.00000 0.00000 0.00172 0.00172 -1.87835 D20 -2.90722 -0.00000 0.00000 0.00140 0.00140 -2.90582 D21 -0.78208 0.00000 0.00000 0.00158 0.00158 -0.78050 D22 1.28039 0.00000 0.00000 0.00162 0.00162 1.28201 D23 -0.07159 -0.00001 0.00000 -0.00047 -0.00047 -0.07207 D24 3.05077 -0.00000 0.00000 -0.00054 -0.00054 3.05023 D25 3.09152 -0.00000 0.00000 -0.00008 -0.00008 3.09143 D26 -0.06930 -0.00000 0.00000 -0.00015 -0.00015 -0.06945 D27 2.45130 0.00000 0.00000 0.00038 0.00038 2.45169 D28 -0.53907 0.00000 0.00000 0.00075 0.00075 -0.53831 D29 -0.71208 -0.00000 0.00000 -0.00001 -0.00001 -0.71209 D30 2.58074 0.00000 0.00000 0.00036 0.00036 2.58110 D31 0.08759 0.00000 0.00000 0.00020 0.00020 0.08779 D32 -3.10154 0.00000 0.00000 0.00010 0.00010 -3.10144 D33 -3.03468 0.00000 0.00000 0.00026 0.00026 -3.03442 D34 0.05937 0.00000 0.00000 0.00016 0.00016 0.05954 D35 -0.02699 0.00000 0.00000 0.00002 0.00002 -0.02697 D36 3.10002 0.00000 0.00000 0.00003 0.00003 3.10004 D37 -3.12011 0.00000 0.00000 0.00012 0.00012 -3.12000 D38 0.00689 0.00000 0.00000 0.00012 0.00012 0.00701 D39 0.04780 0.00000 0.00000 0.00012 0.00012 0.04792 D40 -3.08185 -0.00000 0.00000 -0.00004 -0.00004 -3.08190 D41 3.03887 -0.00000 0.00000 -0.00025 -0.00025 3.03863 D42 -0.09078 -0.00000 0.00000 -0.00041 -0.00041 -0.09119 D43 -0.83432 0.00000 0.00000 -0.00118 -0.00118 -0.83551 D44 1.24711 -0.00000 0.00000 -0.00131 -0.00131 1.24580 D45 -2.95207 -0.00000 0.00000 -0.00120 -0.00120 -2.95327 D46 2.31951 0.00000 0.00000 -0.00135 -0.00135 2.31817 D47 -1.88224 -0.00000 0.00000 -0.00147 -0.00147 -1.88371 D48 0.20177 -0.00000 0.00000 -0.00136 -0.00136 0.20040 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003216 0.001800 NO RMS Displacement 0.000761 0.001200 YES Predicted change in Energy=-5.030870D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4785 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4696 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0925 -DE/DX = 0.0 ! ! R4 R(1,23) 2.0212 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3823 -DE/DX = 0.0 ! ! R6 R(2,18) 1.4863 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4093 -DE/DX = 0.0 ! ! R8 R(3,10) 1.4003 -DE/DX = 0.0 ! ! R9 R(4,5) 1.409 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0802 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3557 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0809 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0816 -DE/DX = 0.0 ! ! R14 R(10,11) 1.3814 -DE/DX = 0.0 ! ! R15 R(10,17) 1.0096 -DE/DX = 0.0 ! ! R16 R(11,12) 1.2211 -DE/DX = 0.0 ! ! R17 R(11,13) 1.5061 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0912 -DE/DX = 0.0 ! ! R19 R(13,15) 1.0929 -DE/DX = 0.0 ! ! R20 R(13,16) 1.0867 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0877 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0931 -DE/DX = 0.0 ! ! R23 R(18,21) 1.096 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.9194 -DE/DX = 0.0 ! ! A2 A(2,1,22) 110.3422 -DE/DX = 0.0 ! ! A3 A(2,1,23) 107.9777 -DE/DX = 0.0 ! ! A4 A(6,1,22) 111.0011 -DE/DX = 0.0 ! ! A5 A(6,1,23) 104.8135 -DE/DX = 0.0 ! ! A6 A(22,1,23) 102.2532 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.3788 -DE/DX = 0.0 ! ! A8 A(1,2,18) 119.058 -DE/DX = 0.0 ! ! A9 A(3,2,18) 122.5548 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.6808 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.8945 -DE/DX = 0.0 ! ! A12 A(4,3,10) 119.4126 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.3403 -DE/DX = 0.0 ! ! A14 A(3,4,9) 118.0699 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.5808 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.2554 -DE/DX = 0.0 ! ! A17 A(4,5,8) 119.3999 -DE/DX = 0.0 ! ! A18 A(6,5,8) 121.2869 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.199 -DE/DX = 0.0 ! ! A20 A(1,6,7) 117.6849 -DE/DX = 0.0 ! ! A21 A(5,6,7) 122.111 -DE/DX = 0.0 ! ! A22 A(3,10,11) 123.8057 -DE/DX = 0.0 ! ! A23 A(3,10,17) 118.0779 -DE/DX = 0.0 ! ! A24 A(11,10,17) 117.5716 -DE/DX = 0.0 ! ! A25 A(10,11,12) 121.4324 -DE/DX = 0.0 ! ! A26 A(10,11,13) 114.8703 -DE/DX = 0.0 ! ! A27 A(12,11,13) 123.6936 -DE/DX = 0.0 ! ! A28 A(11,13,14) 111.179 -DE/DX = 0.0 ! ! A29 A(11,13,15) 109.5837 -DE/DX = 0.0 ! ! A30 A(11,13,16) 109.1416 -DE/DX = 0.0 ! ! A31 A(14,13,15) 107.9488 -DE/DX = 0.0 ! ! A32 A(14,13,16) 109.858 -DE/DX = 0.0 ! ! A33 A(15,13,16) 109.0975 -DE/DX = 0.0 ! ! A34 A(2,18,19) 111.7711 -DE/DX = 0.0 ! ! A35 A(2,18,20) 110.1551 -DE/DX = 0.0 ! ! A36 A(2,18,21) 110.7795 -DE/DX = 0.0 ! ! A37 A(19,18,20) 109.344 -DE/DX = 0.0 ! ! A38 A(19,18,21) 107.6542 -DE/DX = 0.0 ! ! A39 A(20,18,21) 106.9869 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 3.3449 -DE/DX = 0.0 ! ! D2 D(6,1,2,18) -175.625 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 133.2491 -DE/DX = 0.0 ! ! D4 D(22,1,2,18) -45.7208 -DE/DX = 0.0 ! ! D5 D(23,1,2,3) -115.7569 -DE/DX = 0.0 ! ! D6 D(23,1,2,18) 65.2733 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -2.5026 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 178.2966 -DE/DX = 0.0 ! ! D9 D(22,1,6,5) -132.1079 -DE/DX = 0.0 ! ! D10 D(22,1,6,7) 48.6913 -DE/DX = 0.0 ! ! D11 D(23,1,6,5) 118.2178 -DE/DX = 0.0 ! ! D12 D(23,1,6,7) -60.983 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.1635 -DE/DX = 0.0 ! ! D14 D(1,2,3,10) 178.5621 -DE/DX = 0.0 ! ! D15 D(18,2,3,4) 178.7681 -DE/DX = 0.0 ! ! D16 D(18,2,3,10) -2.5062 -DE/DX = 0.0 ! ! D17 D(1,2,18,19) 12.4337 -DE/DX = 0.0 ! ! D18 D(1,2,18,20) 134.2054 -DE/DX = 0.0 ! ! D19 D(1,2,18,21) -107.6214 -DE/DX = 0.0 ! ! D20 D(3,2,18,19) -166.491 -DE/DX = 0.0 ! ! D21 D(3,2,18,20) -44.7193 -DE/DX = 0.0 ! ! D22 D(3,2,18,21) 73.4539 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -4.1292 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) 174.7653 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 177.1261 -DE/DX = 0.0 ! ! D26 D(10,3,4,9) -3.9793 -DE/DX = 0.0 ! ! D27 D(2,3,10,11) 140.4713 -DE/DX = 0.0 ! ! D28 D(2,3,10,17) -30.8431 -DE/DX = 0.0 ! ! D29 D(4,3,10,11) -40.7996 -DE/DX = 0.0 ! ! D30 D(4,3,10,17) 147.8859 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 5.0298 -DE/DX = 0.0 ! ! D32 D(3,4,5,8) -177.6995 -DE/DX = 0.0 ! ! D33 D(9,4,5,6) -173.8595 -DE/DX = 0.0 ! ! D34 D(9,4,5,8) 3.4112 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -1.5452 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) 177.6193 -DE/DX = 0.0 ! ! D37 D(8,5,6,1) -178.7627 -DE/DX = 0.0 ! ! D38 D(8,5,6,7) 0.4018 -DE/DX = 0.0 ! ! D39 D(3,10,11,12) 2.7454 -DE/DX = 0.0 ! ! D40 D(3,10,11,13) -176.5798 -DE/DX = 0.0 ! ! D41 D(17,10,11,12) 174.1006 -DE/DX = 0.0 ! ! D42 D(17,10,11,13) -5.2246 -DE/DX = 0.0 ! ! D43 D(10,11,13,14) -47.871 -DE/DX = 0.0 ! ! D44 D(10,11,13,15) 71.3791 -DE/DX = 0.0 ! ! D45 D(10,11,13,16) -169.2098 -DE/DX = 0.0 ! ! D46 D(12,11,13,14) 132.8211 -DE/DX = 0.0 ! ! D47 D(12,11,13,15) -107.9288 -DE/DX = 0.0 ! ! D48 D(12,11,13,16) 11.4822 -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 0.688938D+00 0.175111D+01 0.584106D+01 x -0.656299D+00 -0.166814D+01 -0.556433D+01 y -0.630560D-01 -0.160272D+00 -0.534611D+00 z 0.199829D+00 0.507914D+00 0.169422D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.200010D+03 0.296385D+02 0.329773D+02 aniso 0.127111D+03 0.188360D+02 0.209578D+02 xx 0.219711D+03 0.325578D+02 0.362254D+02 yx -0.358917D+02 -0.531860D+01 -0.591774D+01 yy 0.140931D+03 0.208838D+02 0.232363D+02 zx 0.251692D+02 0.372970D+01 0.414985D+01 zy -0.273759D+02 -0.405669D+01 -0.451368D+01 zz 0.239390D+03 0.354739D+02 0.394700D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00118662 -0.00911477 -0.00185556 6 2.65811493 0.24786749 0.81561535 6 4.52662345 0.21629071 -1.00959725 6 3.86145784 -0.06434296 -3.57301258 6 1.36474082 -0.47900897 -4.40017155 6 -0.54449326 -0.42818552 -2.69279476 1 -2.49932742 -0.66398134 -3.24141604 1 0.99997207 -0.74761584 -6.39186498 1 5.34201696 0.07947846 -4.97102145 7 7.07321407 0.50887700 -0.35215070 6 9.02152711 -0.83294146 -1.45566599 8 8.63408390 -2.32311342 -3.17449792 6 11.59693252 -0.32803896 -0.35438819 1 11.94510261 1.69606548 -0.17078878 1 11.72188806 -1.16868618 1.52781062 1 13.02416569 -1.17446307 -1.56433826 1 7.49013324 1.58009977 1.17057373 6 3.22609426 0.48493387 3.55597777 1 1.58985523 0.03451926 4.71549461 1 4.79165460 -0.76138047 4.06845514 1 3.81298282 2.41594360 4.02078029 1 -0.98429803 -1.39065090 1.17588043 35 -1.81867551 3.23618933 0.86695221 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.688938D+00 0.175111D+01 0.584106D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.688938D+00 0.175111D+01 0.584106D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.200010D+03 0.296385D+02 0.329773D+02 aniso 0.127111D+03 0.188360D+02 0.209578D+02 xx 0.256394D+03 0.379936D+02 0.422736D+02 yx -0.304103D+02 -0.450634D+01 -0.501398D+01 yy 0.141645D+03 0.209897D+02 0.233542D+02 zx -0.141388D+02 -0.209516D+01 -0.233118D+01 zy 0.310858D+02 0.460644D+01 0.512535D+01 zz 0.201992D+03 0.299321D+02 0.333040D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C9H11Br1N1O1(1+)\ANZOVI NO\13-May-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3L YP/6-311+G(2d,p) Freq\\C9H11ONBr(+1) 2-methylacetanilide arenium 3-bro mo H2O\\1,1\C,0.0010751796,-0.0046596952,-0.0013244535\C,-0.0028956565 ,-0.0042572859,1.4771673562\C,1.2115528839,0.0007155803,2.1374149271\C ,2.4094433513,0.0011203864,1.3950510141\C,2.4494512965,-0.0875284756,- 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I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 2 hours 7 minutes 43.4 seconds. Elapsed time: 0 days 0 hours 8 minutes 9.1 seconds. File lengths (MBytes): RWF= 438 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Wed May 13 10:17:28 2026.